Entering Gaussian System, Link 0=g16 Input=CpPMnS4.gjf Output=CpPMnS4.log Initial command: /rds/easybuild/noarch/apps/software/Gaussian/16.C.01-AVX2/g16/l1.exe "/rds/general/user/rzepa/ephemeral/1709353.pbs-7/Gau-2956470.inp" -scrdir="/rds/general/user/rzepa/ephemeral/1709353.pbs-7/" Entering Link 1 = /rds/easybuild/noarch/apps/software/Gaussian/16.C.01-AVX2/g16/l1.exe PID= 2956495. 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 16-Feb-2026 ****************************************** %NProcShared=128 Will use up to 128 processors via shared memory. %Mem=460800MB %chk=checkpoint.chk ------------------------------------------------------------- # opt freq scrf(cpcm,solvent=dichloromethane) mn15l/def2tzvpp ------------------------------------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=44,7=202,11=2,25=1,30=1,70=2101,71=1,72=9,74=-72/1,2,3; 4//1; 5/5=2,38=5,53=9/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=44,7=202,11=2,25=1,30=1,70=2105,71=1,72=9,74=-72/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=9/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------ CMPSCO ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -0.86561 -0.70445 -1.58444 S -2.77189 -0.40779 -1.0772 S -2.74493 -0.76202 1.06505 S -0.77832 -0.97371 1.426 C 2.70243 -1.0123 1.59296 C 1.79179 -2.46685 -0.68112 C 3.35159 -0.12486 -1.0654 P 1.97673 -0.76971 -0.05963 C -0.94394 2.16596 0.49417 C 0.20625 2.09068 1.35452 C 1.36673 2.1331 0.53087 C 0.9478 2.2372 -0.84502 C -0.48172 2.27857 -0.84942 H 3.62389 -1.61318 1.52494 H 2.93269 -0.04011 2.05402 H 1.97569 -1.5382 2.23178 H 2.7347 -3.01317 -0.51531 H 0.9676 -2.9655 -0.1513 H 1.56273 -2.45214 -1.75628 H 4.20677 -0.81854 -1.0211 H 3.01944 -0.02711 -2.11036 H 3.67312 0.86384 -0.70656 H -1.98399 2.08888 0.80547 H 0.19298 1.96684 2.43536 H 2.39553 2.07114 0.88492 H -1.11622 2.28162 -1.7342 H 1.59905 2.27449 -1.71648 Mn 0.20339 0.52687 0.00777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9948 estimate D2E/DX2 ! ! R2 R(1,28) 2.279 estimate D2E/DX2 ! ! R3 R(2,3) 2.1715 estimate D2E/DX2 ! ! R4 R(3,4) 2.0106 estimate D2E/DX2 ! ! R5 R(4,28) 2.2862 estimate D2E/DX2 ! ! R6 R(5,8) 1.8211 estimate D2E/DX2 ! ! R7 R(5,14) 1.1022 estimate D2E/DX2 ! ! R8 R(5,15) 1.1003 estimate D2E/DX2 ! ! R9 R(5,16) 1.1013 estimate D2E/DX2 ! ! R10 R(6,8) 1.8168 estimate D2E/DX2 ! ! R11 R(6,17) 1.1023 estimate D2E/DX2 ! ! R12 R(6,18) 1.0994 estimate D2E/DX2 ! ! R13 R(6,19) 1.0994 estimate D2E/DX2 ! ! R14 R(7,8) 1.8214 estimate D2E/DX2 ! ! R15 R(7,20) 1.102 estimate D2E/DX2 ! ! R16 R(7,21) 1.1008 estimate D2E/DX2 ! ! R17 R(7,22) 1.0998 estimate D2E/DX2 ! ! R18 R(8,28) 2.1978 estimate D2E/DX2 ! ! R19 R(9,10) 1.4383 estimate D2E/DX2 ! ! R20 R(9,13) 1.4253 estimate D2E/DX2 ! ! R21 R(9,23) 1.0884 estimate D2E/DX2 ! ! R22 R(9,28) 2.059 estimate D2E/DX2 ! ! R23 R(10,11) 1.4237 estimate D2E/DX2 ! ! R24 R(10,24) 1.088 estimate D2E/DX2 ! ! R25 R(10,28) 2.0638 estimate D2E/DX2 ! ! R26 R(11,12) 1.442 estimate D2E/DX2 ! ! R27 R(11,25) 1.0898 estimate D2E/DX2 ! ! R28 R(11,28) 2.0511 estimate D2E/DX2 ! ! R29 R(12,13) 1.4301 estimate D2E/DX2 ! ! R30 R(12,27) 1.0886 estimate D2E/DX2 ! ! R31 R(12,28) 2.051 estimate D2E/DX2 ! ! R32 R(13,26) 1.0888 estimate D2E/DX2 ! ! R33 R(13,28) 2.067 estimate D2E/DX2 ! ! A1 A(2,1,28) 100.967 estimate D2E/DX2 ! ! A2 A(1,2,3) 102.3997 estimate D2E/DX2 ! ! A3 A(2,3,4) 101.9128 estimate D2E/DX2 ! ! A4 A(3,4,28) 103.859 estimate D2E/DX2 ! ! A5 A(8,5,14) 110.4736 estimate D2E/DX2 ! ! A6 A(8,5,15) 110.2387 estimate D2E/DX2 ! ! A7 A(8,5,16) 109.0891 estimate D2E/DX2 ! ! A8 A(14,5,15) 109.4258 estimate D2E/DX2 ! ! A9 A(14,5,16) 109.0963 estimate D2E/DX2 ! ! A10 A(15,5,16) 108.4791 estimate D2E/DX2 ! ! A11 A(8,6,17) 108.9318 estimate D2E/DX2 ! ! A12 A(8,6,18) 109.582 estimate D2E/DX2 ! ! A13 A(8,6,19) 110.0746 estimate D2E/DX2 ! ! A14 A(17,6,18) 110.1207 estimate D2E/DX2 ! ! A15 A(17,6,19) 109.3883 estimate D2E/DX2 ! ! A16 A(18,6,19) 108.7343 estimate D2E/DX2 ! ! A17 A(8,7,20) 109.9188 estimate D2E/DX2 ! ! A18 A(8,7,21) 109.1382 estimate D2E/DX2 ! ! A19 A(8,7,22) 111.0244 estimate D2E/DX2 ! ! A20 A(20,7,21) 109.1588 estimate D2E/DX2 ! ! A21 A(20,7,22) 109.0185 estimate D2E/DX2 ! ! A22 A(21,7,22) 108.5475 estimate D2E/DX2 ! ! A23 A(5,8,6) 103.094 estimate D2E/DX2 ! ! A24 A(5,8,7) 104.3268 estimate D2E/DX2 ! ! A25 A(5,8,28) 111.8564 estimate D2E/DX2 ! ! A26 A(6,8,7) 102.6309 estimate D2E/DX2 ! ! A27 A(6,8,28) 118.649 estimate D2E/DX2 ! ! A28 A(7,8,28) 114.6521 estimate D2E/DX2 ! ! A29 A(10,9,13) 107.979 estimate D2E/DX2 ! ! A30 A(10,9,23) 126.1124 estimate D2E/DX2 ! ! A31 A(13,9,23) 125.8104 estimate D2E/DX2 ! ! A32 A(23,9,28) 122.9337 estimate D2E/DX2 ! ! A33 A(9,10,11) 107.7108 estimate D2E/DX2 ! ! A34 A(9,10,24) 126.1875 estimate D2E/DX2 ! ! A35 A(11,10,24) 126.0194 estimate D2E/DX2 ! ! A36 A(24,10,28) 124.1948 estimate D2E/DX2 ! ! A37 A(10,11,12) 108.5024 estimate D2E/DX2 ! ! A38 A(10,11,25) 125.4402 estimate D2E/DX2 ! ! A39 A(12,11,25) 126.0405 estimate D2E/DX2 ! ! A40 A(25,11,28) 125.0139 estimate D2E/DX2 ! ! A41 A(11,12,13) 107.1826 estimate D2E/DX2 ! ! A42 A(11,12,27) 126.3355 estimate D2E/DX2 ! ! A43 A(13,12,27) 126.4817 estimate D2E/DX2 ! ! A44 A(27,12,28) 125.3502 estimate D2E/DX2 ! ! A45 A(9,13,12) 108.6003 estimate D2E/DX2 ! ! A46 A(9,13,26) 125.259 estimate D2E/DX2 ! ! A47 A(12,13,26) 125.8099 estimate D2E/DX2 ! ! A48 A(26,13,28) 122.1761 estimate D2E/DX2 ! ! A49 A(1,28,4) 82.9552 estimate D2E/DX2 ! ! A50 A(1,28,8) 92.1953 estimate D2E/DX2 ! ! A51 A(1,28,9) 109.4973 estimate D2E/DX2 ! ! A52 A(1,28,10) 149.9899 estimate D2E/DX2 ! ! A53 A(1,28,11) 150.148 estimate D2E/DX2 ! ! A54 A(1,28,12) 109.2868 estimate D2E/DX2 ! ! A55 A(1,28,13) 90.7262 estimate D2E/DX2 ! ! A56 A(4,28,8) 88.7554 estimate D2E/DX2 ! ! A57 A(4,28,9) 97.8558 estimate D2E/DX2 ! ! A58 A(4,28,10) 95.3438 estimate D2E/DX2 ! ! A59 A(4,28,11) 126.8227 estimate D2E/DX2 ! ! A60 A(4,28,12) 163.969 estimate D2E/DX2 ! ! A61 A(4,28,13) 132.156 estimate D2E/DX2 ! ! A62 A(8,28,9) 157.8911 estimate D2E/DX2 ! ! A63 A(8,28,10) 117.7693 estimate D2E/DX2 ! ! A64 A(8,28,11) 90.6975 estimate D2E/DX2 ! ! A65 A(8,28,12) 100.7399 estimate D2E/DX2 ! ! A66 A(8,28,13) 138.9959 estimate D2E/DX2 ! ! A67 A(9,28,11) 68.4324 estimate D2E/DX2 ! ! A68 A(9,28,12) 68.6932 estimate D2E/DX2 ! ! A69 A(10,28,12) 68.8355 estimate D2E/DX2 ! ! A70 A(10,28,13) 68.2185 estimate D2E/DX2 ! ! A71 A(11,28,13) 68.291 estimate D2E/DX2 ! ! D1 D(28,1,2,3) -47.5017 estimate D2E/DX2 ! ! D2 D(2,1,28,4) 62.6821 estimate D2E/DX2 ! ! D3 D(2,1,28,8) 151.1556 estimate D2E/DX2 ! ! D4 D(2,1,28,9) -33.192 estimate D2E/DX2 ! ! D5 D(2,1,28,10) -25.8089 estimate D2E/DX2 ! ! D6 D(2,1,28,11) -113.6078 estimate D2E/DX2 ! ! D7 D(2,1,28,12) -106.6639 estimate D2E/DX2 ! ! D8 D(2,1,28,13) -69.7523 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 6.7386 estimate D2E/DX2 ! ! D10 D(2,3,4,28) 36.5497 estimate D2E/DX2 ! ! D11 D(3,4,28,1) -58.884 estimate D2E/DX2 ! ! D12 D(3,4,28,8) -151.2505 estimate D2E/DX2 ! ! D13 D(3,4,28,9) 49.9263 estimate D2E/DX2 ! ! D14 D(3,4,28,10) 90.9729 estimate D2E/DX2 ! ! D15 D(3,4,28,11) 118.81 estimate D2E/DX2 ! ! D16 D(3,4,28,12) 81.9261 estimate D2E/DX2 ! ! D17 D(3,4,28,13) 25.6845 estimate D2E/DX2 ! ! D18 D(14,5,8,6) 54.9122 estimate D2E/DX2 ! ! D19 D(14,5,8,7) -52.0126 estimate D2E/DX2 ! ! D20 D(14,5,8,28) -176.5038 estimate D2E/DX2 ! ! D21 D(15,5,8,6) 175.9783 estimate D2E/DX2 ! ! D22 D(15,5,8,7) 69.0535 estimate D2E/DX2 ! ! D23 D(15,5,8,28) -55.4377 estimate D2E/DX2 ! ! D24 D(16,5,8,6) -65.0048 estimate D2E/DX2 ! ! D25 D(16,5,8,7) -171.9296 estimate D2E/DX2 ! ! D26 D(16,5,8,28) 63.5792 estimate D2E/DX2 ! ! D27 D(17,6,8,5) -47.9652 estimate D2E/DX2 ! ! D28 D(17,6,8,7) 60.2437 estimate D2E/DX2 ! ! D29 D(17,6,8,28) -172.202 estimate D2E/DX2 ! ! D30 D(18,6,8,5) 72.5663 estimate D2E/DX2 ! ! D31 D(18,6,8,7) -179.2248 estimate D2E/DX2 ! ! D32 D(18,6,8,28) -51.6705 estimate D2E/DX2 ! ! D33 D(19,6,8,5) -167.8991 estimate D2E/DX2 ! ! D34 D(19,6,8,7) -59.6903 estimate D2E/DX2 ! ! D35 D(19,6,8,28) 67.864 estimate D2E/DX2 ! ! D36 D(20,7,8,5) 55.6607 estimate D2E/DX2 ! ! D37 D(20,7,8,6) -51.6079 estimate D2E/DX2 ! ! D38 D(20,7,8,28) 178.3425 estimate D2E/DX2 ! ! D39 D(21,7,8,5) 175.3464 estimate D2E/DX2 ! ! D40 D(21,7,8,6) 68.0778 estimate D2E/DX2 ! ! D41 D(21,7,8,28) -61.9718 estimate D2E/DX2 ! ! D42 D(22,7,8,5) -65.0435 estimate D2E/DX2 ! ! D43 D(22,7,8,6) -172.3121 estimate D2E/DX2 ! ! D44 D(22,7,8,28) 57.6383 estimate D2E/DX2 ! ! D45 D(5,8,28,1) -142.3852 estimate D2E/DX2 ! ! D46 D(5,8,28,4) -59.485 estimate D2E/DX2 ! ! D47 D(5,8,28,9) 48.5598 estimate D2E/DX2 ! ! D48 D(5,8,28,10) 35.8995 estimate D2E/DX2 ! ! D49 D(5,8,28,11) 67.3321 estimate D2E/DX2 ! ! D50 D(5,8,28,12) 107.5121 estimate D2E/DX2 ! ! D51 D(5,8,28,13) 123.9785 estimate D2E/DX2 ! ! D52 D(6,8,28,1) -22.5645 estimate D2E/DX2 ! ! D53 D(6,8,28,4) 60.3357 estimate D2E/DX2 ! ! D54 D(6,8,28,9) 168.3805 estimate D2E/DX2 ! ! D55 D(6,8,28,10) 155.7202 estimate D2E/DX2 ! ! D56 D(6,8,28,11) -172.8473 estimate D2E/DX2 ! ! D57 D(6,8,28,12) -132.6673 estimate D2E/DX2 ! ! D58 D(6,8,28,13) -116.2008 estimate D2E/DX2 ! ! D59 D(7,8,28,1) 99.0965 estimate D2E/DX2 ! ! D60 D(7,8,28,4) -178.0033 estimate D2E/DX2 ! ! D61 D(7,8,28,9) -69.9585 estimate D2E/DX2 ! ! D62 D(7,8,28,10) -82.6188 estimate D2E/DX2 ! ! D63 D(7,8,28,11) -51.1863 estimate D2E/DX2 ! ! D64 D(7,8,28,12) -11.0062 estimate D2E/DX2 ! ! D65 D(7,8,28,13) 5.4602 estimate D2E/DX2 ! ! D66 D(13,9,10,11) -1.0391 estimate D2E/DX2 ! ! D67 D(13,9,10,24) -177.889 estimate D2E/DX2 ! ! D68 D(23,9,10,11) 175.5148 estimate D2E/DX2 ! ! D69 D(23,9,10,24) -1.3352 estimate D2E/DX2 ! ! D70 D(10,9,13,12) 1.5951 estimate D2E/DX2 ! ! D71 D(10,9,13,26) 175.2957 estimate D2E/DX2 ! ! D72 D(23,9,13,12) -174.9719 estimate D2E/DX2 ! ! D73 D(23,9,13,26) -1.2714 estimate D2E/DX2 ! ! D74 D(23,9,28,1) 53.7231 estimate D2E/DX2 ! ! D75 D(23,9,28,4) -31.5454 estimate D2E/DX2 ! ! D76 D(23,9,28,8) -137.8881 estimate D2E/DX2 ! ! D77 D(23,9,28,11) -158.1315 estimate D2E/DX2 ! ! D78 D(23,9,28,12) 157.4919 estimate D2E/DX2 ! ! D79 D(9,10,11,12) 0.097 estimate D2E/DX2 ! ! D80 D(9,10,11,25) -178.4744 estimate D2E/DX2 ! ! D81 D(24,10,11,12) 176.9536 estimate D2E/DX2 ! ! D82 D(24,10,11,25) -1.6177 estimate D2E/DX2 ! ! D83 D(24,10,28,1) 109.8035 estimate D2E/DX2 ! ! D84 D(24,10,28,4) 24.6416 estimate D2E/DX2 ! ! D85 D(24,10,28,8) -66.7679 estimate D2E/DX2 ! ! D86 D(24,10,28,12) -158.0273 estimate D2E/DX2 ! ! D87 D(24,10,28,13) 158.1554 estimate D2E/DX2 ! ! D88 D(10,11,12,13) 0.8748 estimate D2E/DX2 ! ! D89 D(10,11,12,27) -178.9752 estimate D2E/DX2 ! ! D90 D(25,11,12,13) 179.4354 estimate D2E/DX2 ! ! D91 D(25,11,12,27) -0.4146 estimate D2E/DX2 ! ! D92 D(25,11,28,1) -110.2981 estimate D2E/DX2 ! ! D93 D(25,11,28,4) 74.3034 estimate D2E/DX2 ! ! D94 D(25,11,28,8) -14.664 estimate D2E/DX2 ! ! D95 D(25,11,28,9) 157.8527 estimate D2E/DX2 ! ! D96 D(25,11,28,13) -158.5151 estimate D2E/DX2 ! ! D97 D(11,12,13,9) -1.5231 estimate D2E/DX2 ! ! D98 D(11,12,13,26) -175.18 estimate D2E/DX2 ! ! D99 D(27,12,13,9) 178.3266 estimate D2E/DX2 ! ! D100 D(27,12,13,26) 4.6697 estimate D2E/DX2 ! ! D101 D(27,12,28,1) -54.1142 estimate D2E/DX2 ! ! D102 D(27,12,28,4) 167.523 estimate D2E/DX2 ! ! D103 D(27,12,28,8) 42.0674 estimate D2E/DX2 ! ! D104 D(27,12,28,9) -158.1819 estimate D2E/DX2 ! ! D105 D(27,12,28,10) 157.8582 estimate D2E/DX2 ! ! D106 D(26,13,28,1) 0.4702 estimate D2E/DX2 ! ! D107 D(26,13,28,4) -80.6721 estimate D2E/DX2 ! ! D108 D(26,13,28,8) 94.6546 estimate D2E/DX2 ! ! D109 D(26,13,28,10) -157.5819 estimate D2E/DX2 ! ! D110 D(26,13,28,11) 158.6807 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= 168 maximum allowed number of steps= 168. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.865606 -0.704452 -1.584441 2 16 0 -2.771894 -0.407793 -1.077196 3 16 0 -2.744926 -0.762023 1.065051 4 16 0 -0.778323 -0.973714 1.425996 5 6 0 2.702426 -1.012299 1.592958 6 6 0 1.791786 -2.466854 -0.681115 7 6 0 3.351588 -0.124855 -1.065398 8 15 0 1.976729 -0.769712 -0.059630 9 6 0 -0.943939 2.165961 0.494170 10 6 0 0.206249 2.090677 1.354517 11 6 0 1.366731 2.133102 0.530866 12 6 0 0.947799 2.237197 -0.845023 13 6 0 -0.481724 2.278573 -0.849422 14 1 0 3.623885 -1.613177 1.524944 15 1 0 2.932692 -0.040110 2.054017 16 1 0 1.975692 -1.538203 2.231781 17 1 0 2.734702 -3.013169 -0.515306 18 1 0 0.967604 -2.965497 -0.151296 19 1 0 1.562725 -2.452137 -1.756284 20 1 0 4.206766 -0.818544 -1.021098 21 1 0 3.019441 -0.027108 -2.110360 22 1 0 3.673118 0.863840 -0.706559 23 1 0 -1.983993 2.088877 0.805470 24 1 0 0.192980 1.966839 2.435363 25 1 0 2.395525 2.071141 0.884923 26 1 0 -1.116220 2.281617 -1.734197 27 1 0 1.599051 2.274485 -1.716477 28 25 0 0.203392 0.526871 0.007766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 1.994803 0.000000 3 S 3.248841 2.171504 0.000000 4 S 3.023715 3.249702 2.010627 0.000000 5 C 4.787639 6.120729 5.478592 3.484965 0.000000 6 C 3.314180 5.022329 5.151437 3.643466 2.848930 7 C 4.288364 6.130027 6.489397 4.897323 2.876773 8 P 3.226170 4.869892 4.853761 3.136720 1.821135 9 C 3.544860 3.526304 3.484616 3.279221 4.960307 10 C 4.195127 4.585293 4.114744 3.219469 3.989513 11 C 4.184443 5.115684 5.056958 3.880054 3.578501 12 C 3.533904 4.570120 5.126395 4.294994 4.425121 13 C 3.096136 3.537417 4.246471 3.980310 5.189785 14 H 5.536207 7.009285 6.441872 4.449510 1.102165 15 H 5.301584 6.517821 5.808146 3.877842 1.100341 16 H 4.830286 5.896332 4.924221 2.924472 1.101278 17 H 4.408565 6.117704 6.131192 4.502152 2.906768 18 H 3.244517 4.624174 4.485273 3.082744 3.141180 19 H 2.996786 4.840395 5.419619 4.218192 3.819617 20 H 5.104834 6.990963 7.258184 5.555489 3.022229 21 H 3.978565 5.895075 6.622029 5.274930 3.845213 22 H 4.881622 6.579711 6.853709 5.266851 3.122486 23 H 3.842545 3.224683 2.962099 3.349352 5.674500 24 H 4.941176 5.173725 4.237421 3.257162 3.985251 25 H 4.943344 6.057825 5.872265 4.431390 3.178538 26 H 3.000307 3.225807 4.444347 4.549525 6.041680 27 H 3.868596 5.168022 5.985601 5.106647 4.792989 28 Mn 2.279043 3.301979 3.386987 2.286241 3.335723 6 7 8 9 10 6 C 0.000000 7 C 2.840003 0.000000 8 P 1.816793 1.821441 0.000000 9 C 5.507128 5.111912 4.177939 0.000000 10 C 5.237253 4.545077 3.649142 1.438331 0.000000 11 C 4.775894 3.403834 3.024419 2.311195 1.423699 12 C 4.781974 3.377285 3.273689 2.318876 2.325799 13 C 5.264623 4.529613 3.994972 1.425329 2.316454 14 H 2.991997 2.999853 2.436274 6.017424 5.042600 15 H 3.830366 3.148556 2.431808 4.725266 3.530304 16 H 3.062871 3.842139 2.416846 5.026367 4.131500 17 H 1.102290 3.004248 2.411486 6.432327 5.994878 18 H 1.099377 3.819451 2.418307 5.513845 5.330294 19 H 1.099397 3.015559 2.424992 5.716182 5.670473 20 H 2.943577 1.102042 2.428965 6.142725 5.487372 21 H 3.082570 1.100828 2.417479 5.225085 4.940085 22 H 3.825386 1.099848 2.442283 4.945148 4.215726 23 H 6.100912 6.072000 4.960569 1.088376 2.258011 24 H 5.650332 5.158228 4.110409 2.258421 1.087998 25 H 4.838427 3.088723 3.022915 3.363584 2.239158 26 H 5.666874 5.118565 4.656299 2.238007 3.365343 27 H 4.856894 3.041730 3.486390 3.371281 3.377083 28 Mn 3.458315 3.389331 2.197816 2.059022 2.063792 11 12 13 14 15 11 C 0.000000 12 C 1.442016 0.000000 13 C 2.311524 1.430128 0.000000 14 H 4.485258 5.253909 6.135092 0.000000 15 H 3.081408 4.186927 5.046235 1.797834 0.000000 16 H 4.091751 4.977643 5.486391 1.794932 1.786542 17 H 5.426779 5.555905 6.201577 2.629305 3.934425 18 H 5.159492 5.248778 5.485271 3.419704 4.157267 19 H 5.127756 4.816470 5.232761 3.964681 4.713075 20 H 4.380252 4.470953 5.621703 2.730114 3.418414 21 H 3.791310 3.319617 4.377703 4.012032 4.165301 22 H 2.908895 3.054938 4.391422 3.334313 2.997688 23 H 3.362248 3.367719 2.243093 6.758043 5.501386 24 H 2.243311 3.376948 3.367821 5.041477 3.417498 25 H 1.089776 2.261901 3.365939 3.936076 2.472390 26 H 3.364166 2.247839 1.088771 6.946943 6.011212 27 H 2.263739 1.088555 2.254202 5.451668 4.620884 28 Mn 2.051090 2.051001 2.067031 4.310616 3.457989 16 17 18 19 20 16 H 0.000000 17 H 3.209067 0.000000 18 H 2.955075 1.804830 0.000000 19 H 4.112235 1.796751 1.787091 0.000000 20 H 4.009591 2.690572 3.982227 3.193756 0.000000 21 H 4.714553 3.397327 4.084372 2.850992 1.795161 22 H 4.157512 3.993545 4.721435 4.068339 1.792800 23 H 5.556004 7.073995 5.930769 6.305759 7.079191 24 H 3.937617 6.321968 5.623058 6.242872 5.984644 25 H 3.875261 5.284495 5.336706 5.303732 3.906890 26 H 6.315056 6.659584 5.863455 5.439270 6.201104 27 H 5.501562 5.540018 5.505082 4.726929 4.104943 28 Mn 3.514516 4.383266 3.578541 3.719428 4.346919 21 22 23 24 25 21 H 0.000000 22 H 1.786544 0.000000 23 H 6.165534 5.982462 0.000000 24 H 5.712119 4.816601 2.722252 0.000000 25 H 3.709938 2.371210 4.380275 2.695542 0.000000 26 H 4.751358 5.099401 2.690741 4.381589 4.385937 27 H 2.733127 2.703998 4.385530 4.394253 2.728186 28 Mn 3.566999 3.558484 2.803720 2.822560 2.821280 26 27 28 26 H 0.000000 27 H 2.715338 0.000000 28 Mn 2.802667 2.824010 0.000000 Stoichiometry C8H14MnPS4 Framework group C1[X(C8H14MnPS4)] Deg. of freedom 78 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 -0.862613 -0.698774 -1.584348 2 16 0 -2.769131 -0.403594 -1.077103 3 16 0 -2.741888 -0.757803 1.065144 4 16 0 -0.775122 -0.967968 1.426089 5 6 0 2.705656 -1.003852 1.593051 6 6 0 1.796145 -2.459113 -0.681022 7 6 0 3.354129 -0.115904 -1.065305 8 15 0 1.979771 -0.761828 -0.059537 9 6 0 -0.943174 2.171578 0.494263 10 6 0 0.207072 2.097186 1.354610 11 6 0 1.367521 2.140512 0.530959 12 6 0 0.948508 2.244282 -0.844930 13 6 0 -0.481046 2.284548 -0.849329 14 1 0 3.627581 -1.604015 1.525037 15 1 0 2.935168 -0.031484 2.054110 16 1 0 1.979331 -1.530320 2.231874 17 1 0 2.739485 -3.004696 -0.515213 18 1 0 0.972351 -2.958395 -0.151203 19 1 0 1.567073 -2.444574 -1.756191 20 1 0 4.209846 -0.808930 -1.021005 21 1 0 3.021907 -0.018415 -2.110267 22 1 0 3.674892 0.873040 -0.706466 23 1 0 -1.983168 2.093687 0.805563 24 1 0 0.193899 1.973338 2.435456 25 1 0 2.396363 2.079349 0.885016 26 1 0 -1.115545 2.287100 -1.734104 27 1 0 1.599731 2.282075 -1.716384 28 25 0 0.205429 0.533378 0.007859 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5768473 0.3610139 0.3200322 Standard basis: def2TZVPP (5D, 7F) There are 818 symmetry adapted cartesian basis functions of A symmetry. There are 718 symmetry adapted basis functions of A symmetry. 718 basis functions, 1121 primitive gaussians, 818 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2180.9204512122 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 28. 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= 33930 NPrTT= 100133 LenC2= 31436 LenP2D= 68551. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 718 RedAO= T EigKep= 2.48D-05 NBF= 718 NBsUse= 718 1.00D-06 EigRej= -1.00D+00 NBFU= 718 ExpMin= 3.93D-02 ExpMax= 2.77D+05 ExpMxC= 2.68D+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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 15282147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1899. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2111 2045. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1911. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2191 140. EnCoef did 100 forward-backward iterations EnCoef did 27 forward-backward iterations EnCoef did 3 forward-backward iterations EnCoef did 2 forward-backward iterations EnCoef did 32 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations Restarting incremental Fock formation. Error on total polarization charges = 0.01946 SCF Done: E(RMN15L) = -3398.04599742 A.U. after 24 cycles NFock= 24 Conv=0.26D-08 -V/T= 2.0029 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -235.06823 -88.62017 -88.61429 -88.60073 -88.59263 Alpha occ. eigenvalues -- -76.83454 -27.16017 -23.36009 -23.35726 -23.33463 Alpha occ. eigenvalues -- -10.16865 -10.16768 -10.16630 -10.16438 -10.15673 Alpha occ. eigenvalues -- -10.14036 -10.13905 -10.13555 -7.95360 -7.94802 Alpha occ. eigenvalues -- -7.93477 -7.92731 -6.57540 -5.89497 -5.88974 Alpha occ. eigenvalues -- -5.88962 -5.88430 -5.88209 -5.87584 -5.87578 Alpha occ. eigenvalues -- -5.86837 -5.86738 -5.86678 -5.86003 -5.85901 Alpha occ. eigenvalues -- -4.69850 -4.69834 -4.69403 -3.16902 -2.04388 Alpha occ. eigenvalues -- -2.04272 -2.00025 -0.90565 -0.80438 -0.76981 Alpha occ. eigenvalues -- -0.73700 -0.72955 -0.72513 -0.69691 -0.69350 Alpha occ. eigenvalues -- -0.62934 -0.54811 -0.54537 -0.53865 -0.52707 Alpha occ. eigenvalues -- -0.52187 -0.43931 -0.42036 -0.41838 -0.40937 Alpha occ. eigenvalues -- -0.40186 -0.39560 -0.39178 -0.38885 -0.37788 Alpha occ. eigenvalues -- -0.37584 -0.37264 -0.36985 -0.36496 -0.33684 Alpha occ. eigenvalues -- -0.33196 -0.32869 -0.32479 -0.30020 -0.28466 Alpha occ. eigenvalues -- -0.27461 -0.27090 -0.24795 -0.23521 -0.23266 Alpha occ. eigenvalues -- -0.18827 -0.17411 -0.16743 Alpha virt. eigenvalues -- -0.15859 -0.08411 -0.04669 -0.03905 -0.02720 Alpha virt. eigenvalues -- 0.00239 0.01067 0.02305 0.03086 0.04090 Alpha virt. eigenvalues -- 0.04938 0.05579 0.05945 0.06758 0.07140 Alpha virt. eigenvalues -- 0.08451 0.08842 0.09119 0.09863 0.10683 Alpha virt. eigenvalues -- 0.10976 0.11287 0.11872 0.12406 0.12737 Alpha virt. eigenvalues -- 0.13399 0.14266 0.15048 0.15207 0.15688 Alpha virt. eigenvalues -- 0.16441 0.17107 0.18129 0.18322 0.19149 Alpha virt. eigenvalues -- 0.19607 0.19889 0.20264 0.20347 0.20885 Alpha virt. eigenvalues -- 0.22330 0.23386 0.23665 0.23849 0.24494 Alpha virt. eigenvalues -- 0.24943 0.25586 0.26843 0.27302 0.28512 Alpha virt. eigenvalues -- 0.28856 0.29137 0.29841 0.30251 0.31014 Alpha virt. eigenvalues -- 0.31431 0.32111 0.33105 0.33497 0.34122 Alpha virt. eigenvalues -- 0.35016 0.35728 0.35941 0.36396 0.36541 Alpha virt. eigenvalues -- 0.37651 0.38393 0.39099 0.39837 0.40389 Alpha virt. eigenvalues -- 0.40908 0.41479 0.42117 0.42695 0.42961 Alpha virt. eigenvalues -- 0.43425 0.43566 0.44371 0.44867 0.44927 Alpha virt. eigenvalues -- 0.45154 0.46465 0.46988 0.47048 0.48090 Alpha virt. eigenvalues -- 0.48232 0.49347 0.49511 0.49918 0.50830 Alpha virt. eigenvalues -- 0.51259 0.51876 0.52181 0.53348 0.53527 Alpha virt. eigenvalues -- 0.55026 0.55368 0.55875 0.57249 0.57628 Alpha virt. eigenvalues -- 0.57860 0.58567 0.59685 0.60045 0.60215 Alpha virt. eigenvalues -- 0.60895 0.61645 0.62402 0.63477 0.63847 Alpha virt. eigenvalues -- 0.65073 0.65653 0.66115 0.67879 0.68392 Alpha virt. eigenvalues -- 0.68753 0.70486 0.71666 0.72458 0.72910 Alpha virt. eigenvalues -- 0.73911 0.74716 0.75302 0.76848 0.77009 Alpha virt. eigenvalues -- 0.78370 0.79119 0.81006 0.81715 0.82981 Alpha virt. eigenvalues -- 0.83640 0.84567 0.85094 0.85809 0.86248 Alpha virt. eigenvalues -- 0.88570 0.89313 0.90108 0.92348 0.92949 Alpha virt. eigenvalues -- 0.93682 0.94850 0.95427 0.96208 0.96959 Alpha virt. eigenvalues -- 0.98719 0.98953 0.99111 1.01026 1.01420 Alpha virt. eigenvalues -- 1.02313 1.03029 1.03534 1.04297 1.05458 Alpha virt. eigenvalues -- 1.05902 1.07479 1.07944 1.08987 1.09884 Alpha virt. eigenvalues -- 1.10962 1.11733 1.12905 1.13596 1.13871 Alpha virt. eigenvalues -- 1.15912 1.17977 1.18384 1.19127 1.20256 Alpha virt. eigenvalues -- 1.21202 1.21447 1.22159 1.24175 1.25334 Alpha virt. eigenvalues -- 1.26146 1.26873 1.28267 1.28623 1.29135 Alpha virt. eigenvalues -- 1.29287 1.29916 1.30988 1.32368 1.33078 Alpha virt. eigenvalues -- 1.34275 1.35428 1.36222 1.36551 1.37937 Alpha virt. eigenvalues -- 1.39912 1.40564 1.42435 1.43183 1.43613 Alpha virt. eigenvalues -- 1.44154 1.44618 1.46841 1.47069 1.48619 Alpha virt. eigenvalues -- 1.49124 1.50182 1.50451 1.51192 1.51593 Alpha virt. eigenvalues -- 1.52098 1.53644 1.53797 1.54274 1.55441 Alpha virt. eigenvalues -- 1.55912 1.56472 1.56886 1.57387 1.58216 Alpha virt. eigenvalues -- 1.58822 1.59369 1.59930 1.60421 1.61194 Alpha virt. eigenvalues -- 1.61832 1.62189 1.62354 1.63729 1.64810 Alpha virt. eigenvalues -- 1.65093 1.65631 1.66105 1.66729 1.68158 Alpha virt. eigenvalues -- 1.68366 1.69034 1.69711 1.70752 1.71661 Alpha virt. eigenvalues -- 1.72157 1.72632 1.73438 1.74032 1.74299 Alpha virt. eigenvalues -- 1.76034 1.76461 1.77098 1.77419 1.78139 Alpha virt. eigenvalues -- 1.79112 1.79211 1.80130 1.80388 1.81347 Alpha virt. eigenvalues -- 1.81834 1.82125 1.84092 1.84910 1.85424 Alpha virt. eigenvalues -- 1.86938 1.87240 1.87748 1.88031 1.89140 Alpha virt. eigenvalues -- 1.89984 1.90535 1.91832 1.92448 1.93998 Alpha virt. eigenvalues -- 1.94347 1.95384 1.95852 1.96778 1.97730 Alpha virt. eigenvalues -- 1.98256 1.99263 1.99408 2.01982 2.02620 Alpha virt. eigenvalues -- 2.03818 2.05292 2.06792 2.06989 2.07816 Alpha virt. eigenvalues -- 2.09144 2.09748 2.11381 2.11922 2.13059 Alpha virt. eigenvalues -- 2.16188 2.16958 2.17656 2.19741 2.19991 Alpha virt. eigenvalues -- 2.21851 2.22600 2.23155 2.24698 2.25260 Alpha virt. eigenvalues -- 2.27047 2.29446 2.33699 2.34304 2.37564 Alpha virt. eigenvalues -- 2.38561 2.42092 2.43172 2.44008 2.44551 Alpha virt. eigenvalues -- 2.44881 2.47297 2.48479 2.49467 2.49677 Alpha virt. eigenvalues -- 2.51260 2.51767 2.54300 2.55508 2.56405 Alpha virt. eigenvalues -- 2.56734 2.57343 2.58567 2.60463 2.62283 Alpha virt. eigenvalues -- 2.63365 2.64139 2.66161 2.67294 2.68362 Alpha virt. eigenvalues -- 2.69822 2.71943 2.73353 2.74620 2.75368 Alpha virt. eigenvalues -- 2.77440 2.78615 2.79183 2.81186 2.83892 Alpha virt. eigenvalues -- 2.85884 2.87252 2.88173 2.89586 2.90668 Alpha virt. eigenvalues -- 2.91876 2.92854 2.92936 2.93426 2.94241 Alpha virt. eigenvalues -- 2.94624 2.94800 2.95475 2.97235 2.98037 Alpha virt. eigenvalues -- 2.98304 2.99904 3.00751 3.02122 3.05352 Alpha virt. eigenvalues -- 3.07093 3.08759 3.10253 3.11970 3.12178 Alpha virt. eigenvalues -- 3.13374 3.13792 3.15192 3.17434 3.17604 Alpha virt. eigenvalues -- 3.19160 3.19470 3.22018 3.22202 3.23690 Alpha virt. eigenvalues -- 3.24886 3.26477 3.26921 3.29622 3.30930 Alpha virt. eigenvalues -- 3.31887 3.32261 3.33842 3.34516 3.34695 Alpha virt. eigenvalues -- 3.35516 3.37103 3.37358 3.38037 3.39153 Alpha virt. eigenvalues -- 3.40096 3.40713 3.42150 3.42222 3.44794 Alpha virt. eigenvalues -- 3.45655 3.46326 3.47510 3.48820 3.49282 Alpha virt. eigenvalues -- 3.50782 3.53262 3.54747 3.55014 3.56010 Alpha virt. eigenvalues -- 3.56864 3.57543 3.58791 3.59795 3.60832 Alpha virt. eigenvalues -- 3.64938 3.65212 3.66169 3.66517 3.67832 Alpha virt. eigenvalues -- 3.68890 3.69698 3.70717 3.71483 3.72172 Alpha virt. eigenvalues -- 3.74071 3.75196 3.75914 3.76634 3.77276 Alpha virt. eigenvalues -- 3.78756 3.79898 3.80815 3.81169 3.82541 Alpha virt. eigenvalues -- 3.83149 3.84001 3.85506 3.86285 3.86755 Alpha virt. eigenvalues -- 3.87138 3.90899 3.91505 3.92886 3.93467 Alpha virt. eigenvalues -- 3.94668 3.95451 3.97820 3.99724 3.99909 Alpha virt. eigenvalues -- 4.01576 4.02674 4.03807 4.07995 4.09331 Alpha virt. eigenvalues -- 4.13524 4.15525 4.16169 4.17154 4.17362 Alpha virt. eigenvalues -- 4.18651 4.19453 4.20277 4.22907 4.23527 Alpha virt. eigenvalues -- 4.25763 4.26973 4.27516 4.28359 4.29716 Alpha virt. eigenvalues -- 4.30877 4.33374 4.34639 4.37285 4.41021 Alpha virt. eigenvalues -- 4.42335 4.42662 4.43524 4.45091 4.45518 Alpha virt. eigenvalues -- 4.46751 4.48083 4.49261 4.49623 4.51618 Alpha virt. eigenvalues -- 4.51773 4.53072 4.53575 4.56073 4.57639 Alpha virt. eigenvalues -- 4.58484 4.59556 4.60178 4.61223 4.63558 Alpha virt. eigenvalues -- 4.65126 4.66170 4.66654 4.67898 4.69044 Alpha virt. eigenvalues -- 4.69883 4.71974 4.73248 4.73642 4.75300 Alpha virt. eigenvalues -- 4.77733 4.78218 4.79991 4.84441 4.84998 Alpha virt. eigenvalues -- 4.87755 4.89130 4.89968 4.99384 4.99888 Alpha virt. eigenvalues -- 5.00805 5.01646 5.03553 5.04065 5.04830 Alpha virt. eigenvalues -- 5.06252 5.08951 5.10140 5.17908 5.18632 Alpha virt. eigenvalues -- 5.19385 5.20524 5.21913 5.23683 5.27880 Alpha virt. eigenvalues -- 5.33078 5.38401 5.48529 5.49391 5.49890 Alpha virt. eigenvalues -- 5.51880 5.52069 5.53066 5.53427 5.54757 Alpha virt. eigenvalues -- 5.54928 5.55305 5.55554 5.56518 5.56969 Alpha virt. eigenvalues -- 5.57392 5.59463 5.60282 5.61688 5.62911 Alpha virt. eigenvalues -- 5.63955 5.64255 5.64512 5.66004 5.67458 Alpha virt. eigenvalues -- 5.68874 5.73118 5.73890 5.74808 5.78834 Alpha virt. eigenvalues -- 5.84029 5.84885 5.86985 5.98874 6.02041 Alpha virt. eigenvalues -- 6.03035 6.03881 6.05779 6.06629 6.08072 Alpha virt. eigenvalues -- 6.09230 6.18727 6.21252 6.22918 6.23463 Alpha virt. eigenvalues -- 6.29692 6.30539 6.36422 6.61496 6.65869 Alpha virt. eigenvalues -- 6.93900 6.95551 6.96235 6.97286 6.99012 Alpha virt. eigenvalues -- 7.00623 7.01833 7.04019 7.04980 7.05474 Alpha virt. eigenvalues -- 7.06593 7.07996 7.09020 7.10302 7.12415 Alpha virt. eigenvalues -- 7.16525 7.16818 7.18134 7.18815 7.20421 Alpha virt. eigenvalues -- 7.27422 7.48514 7.48719 7.50624 7.51345 Alpha virt. eigenvalues -- 7.52409 7.54277 7.55927 7.66436 7.67939 Alpha virt. eigenvalues -- 8.18877 8.21624 8.24048 8.35880 8.40785 Alpha virt. eigenvalues -- 8.49854 8.62797 8.67745 8.70067 8.75655 Alpha virt. eigenvalues -- 9.16433 9.21480 9.24901 9.29406 9.34136 Alpha virt. eigenvalues -- 9.41001 9.53107 9.58662 9.69264 9.71654 Alpha virt. eigenvalues -- 9.74575 9.77391 16.19061 19.23210 19.29556 Alpha virt. eigenvalues -- 19.67844 19.79351 23.27221 23.48679 23.52809 Alpha virt. eigenvalues -- 23.75255 23.75883 23.89062 23.90277 23.93218 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 16.236507 0.304671 -0.066535 -0.086737 0.003247 -0.012185 2 S 0.304671 15.959312 0.106612 -0.072230 0.000043 -0.001004 3 S -0.066535 0.106612 15.933221 0.305099 0.000353 0.001089 4 S -0.086737 -0.072230 0.305099 16.237426 -0.013266 -0.018199 5 C 0.003247 0.000043 0.000353 -0.013266 5.039516 -0.053806 6 C -0.012185 -0.001004 0.001089 -0.018199 -0.053806 5.070198 7 C -0.006383 -0.000091 -0.000012 0.003036 -0.045172 -0.041045 8 P -0.029476 0.005570 0.005074 0.044899 0.398372 0.335667 9 C -0.007794 -0.013624 -0.005340 -0.019876 0.002302 -0.000596 10 C -0.011595 0.024038 -0.023986 0.021962 -0.010857 0.001001 11 C 0.007998 -0.006810 0.001847 -0.045187 -0.003267 0.001884 12 C -0.073883 0.006573 -0.003821 0.011022 -0.004080 0.002029 13 C 0.003420 -0.031528 -0.001624 -0.030864 -0.001309 0.000538 14 H -0.000114 0.000004 0.000015 0.000440 0.381479 -0.004719 15 H -0.000165 0.000007 0.000014 -0.001522 0.399158 0.007571 16 H -0.000061 0.000025 -0.000357 0.005879 0.399056 -0.006084 17 H 0.001674 -0.000015 0.000018 -0.000086 -0.008113 0.383320 18 H -0.005265 0.000151 -0.001061 0.016378 -0.003158 0.396067 19 H 0.004016 -0.000117 0.000053 0.000038 0.006487 0.399608 20 H 0.000046 0.000003 0.000001 -0.000085 -0.004630 -0.006736 21 H 0.000314 0.000037 0.000010 -0.000068 0.006784 -0.004326 22 H -0.000004 0.000004 0.000003 0.000002 -0.002302 0.006960 23 H -0.001452 -0.004404 0.018384 -0.015186 -0.000071 -0.000045 24 H 0.000094 0.000454 0.000902 0.002472 0.000627 -0.000020 25 H 0.000230 0.000010 0.000072 0.000150 -0.000970 0.000382 26 H -0.001654 0.013023 -0.000171 0.001362 0.000008 -0.000048 27 H -0.000603 0.000250 0.000042 -0.000101 0.000036 -0.000033 28 Mn 0.133007 -0.127935 -0.133077 0.047827 -0.060809 -0.040097 7 8 9 10 11 12 1 S -0.006383 -0.029476 -0.007794 -0.011595 0.007998 -0.073883 2 S -0.000091 0.005570 -0.013624 0.024038 -0.006810 0.006573 3 S -0.000012 0.005074 -0.005340 -0.023986 0.001847 -0.003821 4 S 0.003036 0.044899 -0.019876 0.021962 -0.045187 0.011022 5 C -0.045172 0.398372 0.002302 -0.010857 -0.003267 -0.004080 6 C -0.041045 0.335667 -0.000596 0.001001 0.001884 0.002029 7 C 5.045844 0.339724 0.000178 -0.003567 -0.000031 -0.005205 8 P 0.339724 13.869116 0.016352 -0.102186 0.034672 -0.029490 9 C 0.000178 0.016352 5.119498 0.225658 0.111199 -0.161540 10 C -0.003567 -0.102186 0.225658 5.314022 0.213714 0.189161 11 C -0.000031 0.034672 0.111199 0.213714 5.238994 0.178668 12 C -0.005205 -0.029490 -0.161540 0.189161 0.178668 5.409325 13 C 0.002585 -0.045173 0.532073 -0.080551 0.070093 0.286128 14 H -0.007757 -0.001063 -0.000096 0.000335 0.000027 0.000131 15 H -0.003222 -0.008310 0.000367 -0.005638 0.002710 0.001494 16 H 0.007080 -0.008782 0.000498 -0.001382 0.001606 -0.000918 17 H -0.007270 0.002301 -0.000004 0.000013 -0.000149 0.000118 18 H 0.007674 -0.006134 0.000283 -0.000360 0.000378 -0.000658 19 H -0.004185 -0.007019 0.000072 -0.000024 0.000147 0.000216 20 H 0.380687 -0.001078 0.000021 -0.000129 0.000286 0.000705 21 H 0.404511 -0.013634 0.000224 -0.000291 -0.000523 -0.005649 22 H 0.404954 -0.005948 -0.000475 0.000266 0.003784 -0.000478 23 H 0.000040 0.000010 0.411003 -0.039618 0.009697 0.003075 24 H -0.000036 -0.000216 -0.017780 0.389853 -0.028312 0.005684 25 H -0.001102 0.008493 0.000191 -0.030835 0.436507 -0.035287 26 H 0.000059 0.000806 -0.032750 0.011666 -0.007689 -0.002091 27 H 0.002937 -0.009420 0.000713 0.008684 -0.031891 0.413092 28 Mn -0.026492 -0.087450 0.012469 -0.081111 -0.020383 -0.081588 13 14 15 16 17 18 1 S 0.003420 -0.000114 -0.000165 -0.000061 0.001674 -0.005265 2 S -0.031528 0.000004 0.000007 0.000025 -0.000015 0.000151 3 S -0.001624 0.000015 0.000014 -0.000357 0.000018 -0.001061 4 S -0.030864 0.000440 -0.001522 0.005879 -0.000086 0.016378 5 C -0.001309 0.381479 0.399158 0.399056 -0.008113 -0.003158 6 C 0.000538 -0.004719 0.007571 -0.006084 0.383320 0.396067 7 C 0.002585 -0.007757 -0.003222 0.007080 -0.007270 0.007674 8 P -0.045173 -0.001063 -0.008310 -0.008782 0.002301 -0.006134 9 C 0.532073 -0.000096 0.000367 0.000498 -0.000004 0.000283 10 C -0.080551 0.000335 -0.005638 -0.001382 0.000013 -0.000360 11 C 0.070093 0.000027 0.002710 0.001606 -0.000149 0.000378 12 C 0.286128 0.000131 0.001494 -0.000918 0.000118 -0.000658 13 C 5.078204 -0.000011 -0.000021 0.000224 -0.000059 0.000345 14 H -0.000011 0.520622 -0.004469 -0.006368 0.002201 -0.000748 15 H -0.000021 -0.004469 0.514683 -0.004821 0.000007 -0.000023 16 H 0.000224 -0.006368 -0.004821 0.511677 -0.000388 0.001255 17 H -0.000059 0.002201 0.000007 -0.000388 0.508116 -0.004675 18 H 0.000345 -0.000748 -0.000023 0.001255 -0.004675 0.519370 19 H -0.000350 0.000011 -0.000249 0.000038 -0.005406 -0.004495 20 H -0.000137 0.002223 0.000027 -0.000001 0.001957 -0.000044 21 H 0.000428 -0.000027 -0.000032 -0.000231 -0.000119 0.000001 22 H 0.000025 0.000028 0.000363 -0.000064 -0.000084 -0.000288 23 H -0.019943 -0.000001 0.000001 0.000026 0.000000 0.000009 24 H 0.003721 0.000011 0.000556 -0.000089 0.000002 -0.000012 25 H 0.004473 0.000053 0.001311 0.000157 -0.000016 0.000001 26 H 0.373243 0.000000 0.000000 -0.000003 0.000001 -0.000009 27 H -0.016016 -0.000011 0.000015 -0.000000 -0.000003 -0.000012 28 Mn -0.067509 0.009518 -0.006624 -0.009825 0.010224 -0.012951 19 20 21 22 23 24 1 S 0.004016 0.000046 0.000314 -0.000004 -0.001452 0.000094 2 S -0.000117 0.000003 0.000037 0.000004 -0.004404 0.000454 3 S 0.000053 0.000001 0.000010 0.000003 0.018384 0.000902 4 S 0.000038 -0.000085 -0.000068 0.000002 -0.015186 0.002472 5 C 0.006487 -0.004630 0.006784 -0.002302 -0.000071 0.000627 6 C 0.399608 -0.006736 -0.004326 0.006960 -0.000045 -0.000020 7 C -0.004185 0.380687 0.404511 0.404954 0.000040 -0.000036 8 P -0.007019 -0.001078 -0.013634 -0.005948 0.000010 -0.000216 9 C 0.000072 0.000021 0.000224 -0.000475 0.411003 -0.017780 10 C -0.000024 -0.000129 -0.000291 0.000266 -0.039618 0.389853 11 C 0.000147 0.000286 -0.000523 0.003784 0.009697 -0.028312 12 C 0.000216 0.000705 -0.005649 -0.000478 0.003075 0.005684 13 C -0.000350 -0.000137 0.000428 0.000025 -0.019943 0.003721 14 H 0.000011 0.002223 -0.000027 0.000028 -0.000001 0.000011 15 H -0.000249 0.000027 -0.000032 0.000363 0.000001 0.000556 16 H 0.000038 -0.000001 -0.000231 -0.000064 0.000026 -0.000089 17 H -0.005406 0.001957 -0.000119 -0.000084 0.000000 0.000002 18 H -0.004495 -0.000044 0.000001 -0.000288 0.000009 -0.000012 19 H 0.520239 -0.000040 0.000385 0.000073 0.000000 -0.000000 20 H -0.000040 0.506288 -0.001325 -0.002681 -0.000000 -0.000000 21 H 0.000385 -0.001325 0.507240 -0.007771 -0.000001 0.000003 22 H 0.000073 -0.002681 -0.007771 0.523645 0.000000 0.000030 23 H 0.000000 -0.000000 -0.000001 0.000000 0.518829 0.000041 24 H -0.000000 -0.000000 0.000003 0.000030 0.000041 0.509575 25 H -0.000011 0.000039 0.000239 0.000181 -0.000147 0.001595 26 H 0.000016 -0.000000 0.000001 0.000010 -0.001788 -0.000111 27 H 0.000027 0.000141 -0.000481 -0.001678 -0.000194 -0.000071 28 Mn -0.010711 0.005431 0.001808 -0.021164 0.003369 0.018000 25 26 27 28 1 S 0.000230 -0.001654 -0.000603 0.133007 2 S 0.000010 0.013023 0.000250 -0.127935 3 S 0.000072 -0.000171 0.000042 -0.133077 4 S 0.000150 0.001362 -0.000101 0.047827 5 C -0.000970 0.000008 0.000036 -0.060809 6 C 0.000382 -0.000048 -0.000033 -0.040097 7 C -0.001102 0.000059 0.002937 -0.026492 8 P 0.008493 0.000806 -0.009420 -0.087450 9 C 0.000191 -0.032750 0.000713 0.012469 10 C -0.030835 0.011666 0.008684 -0.081111 11 C 0.436507 -0.007689 -0.031891 -0.020383 12 C -0.035287 -0.002091 0.413092 -0.081588 13 C 0.004473 0.373243 -0.016016 -0.067509 14 H 0.000053 0.000000 -0.000011 0.009518 15 H 0.001311 0.000000 0.000015 -0.006624 16 H 0.000157 -0.000003 -0.000000 -0.009825 17 H -0.000016 0.000001 -0.000003 0.010224 18 H 0.000001 -0.000009 -0.000012 -0.012951 19 H -0.000011 0.000016 0.000027 -0.010711 20 H 0.000039 -0.000000 0.000141 0.005431 21 H 0.000239 0.000001 -0.000481 0.001808 22 H 0.000181 0.000010 -0.001678 -0.021164 23 H -0.000147 -0.001788 -0.000194 0.003369 24 H 0.001595 -0.000111 -0.000071 0.018000 25 H 0.506626 -0.000153 0.000535 -0.014329 26 H -0.000153 0.517945 0.001435 0.026701 27 H 0.000535 0.001435 0.507872 -0.001268 28 Mn -0.014329 0.026701 -0.001268 24.494062 Mulliken charges: 1 1 S -0.391321 2 S -0.163029 3 S -0.136825 4 S -0.394585 5 C -0.425659 6 C -0.417371 7 C -0.447741 8 P 0.294324 9 C -0.173225 10 C -0.008244 11 C -0.169969 12 C -0.102731 13 C -0.060406 14 H 0.108287 15 H 0.106811 16 H 0.111855 17 H 0.116433 18 H 0.097982 19 H 0.101182 20 H 0.119033 21 H 0.112491 22 H 0.102609 23 H 0.118365 24 H 0.113028 25 H 0.121605 26 H 0.100188 27 H 0.126004 28 Mn 1.040907 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.391321 2 S -0.163029 3 S -0.136825 4 S -0.394585 5 C -0.098706 6 C -0.101774 7 C -0.113607 8 P 0.294324 9 C -0.054860 10 C 0.104784 11 C -0.048364 12 C 0.023273 13 C 0.039782 28 Mn 1.040907 Electronic spatial extent (au): = 4040.6855 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 8.3160 Y= 2.5594 Z= 0.4223 Tot= 8.7111 Quadrupole moment (field-independent basis, Debye-Ang): XX= -125.3654 YY= -132.7841 ZZ= -132.6448 XY= -6.5582 XZ= -1.1754 YZ= 0.0259 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.8994 YY= -2.5193 ZZ= -2.3800 XY= -6.5582 XZ= -1.1754 YZ= 0.0259 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 62.5717 YYY= -5.8840 ZZZ= 2.8625 XYY= 18.9465 XXY= 6.5292 XXZ= 2.0144 XZZ= 19.0136 YZZ= 18.1289 YYZ= -3.0626 XYZ= 1.1744 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2896.2118 YYYY= -1704.5945 ZZZZ= -1111.1325 XXXY= -45.1015 XXXZ= -8.3546 YYYX= -26.1550 YYYZ= -9.5477 ZZZX= -8.4928 ZZZY= 2.7318 XXYY= -748.9851 XXZZ= -687.4155 YYZZ= -445.0525 XXYZ= 0.0904 YYXZ= 0.3939 ZZXY= -9.5911 N-N= 2.180920451212D+03 E-N=-1.241495422907D+04 KE= 3.388133204056D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 100133 LenC2= 31436 LenP2D= 68551. 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 0.011294436 -0.000004753 -0.005514935 2 16 -0.005211866 0.008473938 -0.007303646 3 16 0.004101354 0.000314855 0.009153814 4 16 0.006554156 0.005588515 0.002642971 5 6 0.003875240 -0.002957739 -0.000953247 6 6 0.005089751 -0.001289430 0.000795399 7 6 0.002883136 -0.002943358 0.000592978 8 15 0.000460485 0.001418804 -0.001245331 9 6 -0.009286057 0.011613570 0.004713303 10 6 -0.004036251 0.017036110 -0.004168953 11 6 0.006962158 0.006594285 0.001976240 12 6 0.006344370 0.006850133 0.007369458 13 6 -0.009009269 0.002813442 0.004533920 14 1 0.000940015 -0.000387950 0.001736906 15 1 -0.000108082 0.000218477 -0.000146453 16 1 0.000025483 -0.000235027 0.000133427 17 1 -0.000572550 -0.002385128 -0.000664987 18 1 -0.000551020 -0.000502537 0.000446155 19 1 0.000037179 0.000153709 -0.000233016 20 1 0.001363341 0.000537907 -0.000797231 21 1 -0.000107724 -0.000012514 -0.000037419 22 1 -0.000120142 0.000170831 0.000130645 23 1 -0.000505134 0.002457210 0.000065284 24 1 0.000229004 -0.001800853 -0.000190672 25 1 0.000194807 0.000617715 -0.000797965 26 1 -0.000732093 0.000085764 0.000392689 27 1 0.001657705 -0.001786184 0.001097434 28 25 -0.021772430 -0.050639791 -0.013726768 ------------------------------------------------------------------- Cartesian Forces: Max 0.050639791 RMS 0.007511973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015514509 RMS 0.002820874 Search for a local minimum. Step number 1 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00881 0.00885 0.00942 0.01884 0.02953 Eigenvalues --- 0.03080 0.03119 0.03402 0.03568 0.03708 Eigenvalues --- 0.03729 0.03784 0.04238 0.04502 0.04553 Eigenvalues --- 0.04645 0.04714 0.04962 0.05065 0.05302 Eigenvalues --- 0.05318 0.05953 0.05972 0.06125 0.06143 Eigenvalues --- 0.06145 0.06187 0.06195 0.07591 0.08351 Eigenvalues --- 0.09439 0.10000 0.10915 0.11565 0.12182 Eigenvalues --- 0.12841 0.13701 0.13718 0.14404 0.14418 Eigenvalues --- 0.15515 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17903 0.19035 0.19229 0.21043 0.24498 Eigenvalues --- 0.24520 0.24837 0.28945 0.31300 0.32065 Eigenvalues --- 0.32542 0.33430 0.33444 0.33457 0.33541 Eigenvalues --- 0.33591 0.33644 0.33699 0.33749 0.33751 Eigenvalues --- 0.34605 0.34668 0.34838 0.34955 0.34980 Eigenvalues --- 0.35001 0.35045 0.35414 RFO step: Lambda=-1.30560472D-02 EMin= 8.80629840D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04753504 RMS(Int)= 0.00087729 Iteration 2 RMS(Cart)= 0.00082065 RMS(Int)= 0.00032677 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00032677 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.76963 0.00559 0.00000 0.01604 0.01597 3.78560 R2 4.30677 -0.00267 0.00000 -0.03803 -0.03803 4.26874 R3 4.10355 0.00740 0.00000 0.04780 0.04767 4.15122 R4 3.79953 -0.00378 0.00000 -0.00788 -0.00786 3.79167 R5 4.32037 -0.00665 0.00000 -0.06883 -0.06868 4.25169 R6 3.44145 0.00303 0.00000 0.01174 0.01174 3.45318 R7 2.08279 0.00089 0.00000 0.00256 0.00256 2.08535 R8 2.07934 0.00011 0.00000 0.00031 0.00031 2.07965 R9 2.08111 0.00017 0.00000 0.00049 0.00049 2.08160 R10 3.43324 0.00324 0.00000 0.01238 0.01238 3.44562 R11 2.08303 0.00059 0.00000 0.00170 0.00170 2.08473 R12 2.07752 0.00086 0.00000 0.00245 0.00245 2.07997 R13 2.07756 0.00022 0.00000 0.00063 0.00063 2.07819 R14 3.44202 0.00230 0.00000 0.00890 0.00890 3.45093 R15 2.08256 0.00069 0.00000 0.00198 0.00198 2.08454 R16 2.08026 0.00007 0.00000 0.00020 0.00020 2.08046 R17 2.07841 0.00016 0.00000 0.00045 0.00045 2.07886 R18 4.15327 0.01551 0.00000 0.10327 0.10327 4.25654 R19 2.71805 -0.00110 0.00000 -0.00335 -0.00372 2.71433 R20 2.69348 -0.00201 0.00000 -0.00542 -0.00525 2.68823 R21 2.05673 0.00033 0.00000 0.00090 0.00090 2.05763 R22 3.89099 0.01545 0.00000 0.11251 0.11251 4.00350 R23 2.69040 0.00339 0.00000 0.00505 0.00440 2.69480 R24 2.05602 0.00001 0.00000 0.00003 0.00003 2.05605 R25 3.90000 0.01085 0.00000 0.09224 0.09266 3.99266 R26 2.72502 -0.00142 0.00000 -0.00822 -0.00890 2.71612 R27 2.05938 -0.00011 0.00000 -0.00030 -0.00030 2.05908 R28 3.87600 0.00752 0.00000 0.05462 0.05501 3.93101 R29 2.70255 0.00621 0.00000 0.02312 0.02369 2.72624 R30 2.05707 0.00005 0.00000 0.00015 0.00015 2.05722 R31 3.87583 0.00111 0.00000 0.01278 0.01285 3.88868 R32 2.05748 0.00011 0.00000 0.00030 0.00030 2.05777 R33 3.90612 0.00528 0.00000 0.02540 0.02516 3.93129 A1 1.76221 -0.00721 0.00000 -0.06662 -0.06668 1.69553 A2 1.78721 -0.00016 0.00000 -0.00553 -0.00593 1.78128 A3 1.77871 0.00123 0.00000 0.00661 0.00613 1.78485 A4 1.81268 -0.00406 0.00000 -0.04220 -0.04250 1.77018 A5 1.92813 0.00280 0.00000 0.01743 0.01742 1.94555 A6 1.92403 -0.00090 0.00000 -0.00583 -0.00583 1.91820 A7 1.90396 -0.00023 0.00000 -0.00191 -0.00193 1.90204 A8 1.90984 -0.00082 0.00000 -0.00360 -0.00360 1.90624 A9 1.90409 -0.00106 0.00000 -0.00479 -0.00481 1.89928 A10 1.89332 0.00015 0.00000 -0.00165 -0.00167 1.89165 A11 1.90122 0.00379 0.00000 0.02354 0.02353 1.92475 A12 1.91257 -0.00048 0.00000 -0.00381 -0.00384 1.90873 A13 1.92116 -0.00083 0.00000 -0.00541 -0.00544 1.91573 A14 1.92197 -0.00147 0.00000 -0.00725 -0.00727 1.91470 A15 1.90919 -0.00117 0.00000 -0.00471 -0.00472 1.90447 A16 1.89777 0.00012 0.00000 -0.00254 -0.00257 1.89520 A17 1.91844 0.00241 0.00000 0.01528 0.01528 1.93372 A18 1.90482 -0.00048 0.00000 -0.00336 -0.00338 1.90144 A19 1.93774 -0.00066 0.00000 -0.00458 -0.00459 1.93316 A20 1.90518 -0.00071 0.00000 -0.00257 -0.00258 1.90260 A21 1.90273 -0.00075 0.00000 -0.00319 -0.00319 1.89955 A22 1.89451 0.00015 0.00000 -0.00179 -0.00181 1.89270 A23 1.79933 -0.00195 0.00000 -0.02007 -0.02041 1.77892 A24 1.82085 -0.00165 0.00000 -0.01816 -0.01850 1.80235 A25 1.95226 0.00195 0.00000 0.01899 0.01912 1.97139 A26 1.79125 -0.00111 0.00000 -0.01480 -0.01514 1.77611 A27 2.07082 0.00116 0.00000 0.01382 0.01395 2.08477 A28 2.00106 0.00086 0.00000 0.01193 0.01207 2.01313 A29 1.88459 -0.00126 0.00000 -0.01379 -0.01404 1.87055 A30 2.20108 0.00147 0.00000 0.00954 0.00950 2.21057 A31 2.19581 -0.00021 0.00000 0.00462 0.00489 2.20070 A32 2.14560 0.00183 0.00000 0.01832 0.01834 2.16394 A33 1.87991 0.00359 0.00000 0.02242 0.02271 1.90262 A34 2.20239 -0.00277 0.00000 -0.01423 -0.01410 2.18829 A35 2.19945 -0.00083 0.00000 -0.00871 -0.00917 2.19028 A36 2.16761 -0.00054 0.00000 -0.00734 -0.00697 2.16064 A37 1.89372 -0.00325 0.00000 -0.01544 -0.01518 1.87854 A38 2.18934 0.00215 0.00000 0.01278 0.01276 2.20210 A39 2.19982 0.00112 0.00000 0.00308 0.00269 2.20251 A40 2.18190 -0.00100 0.00000 -0.00250 -0.00242 2.17949 A41 1.87069 0.00089 0.00000 0.00407 0.00380 1.87449 A42 2.20497 -0.00134 0.00000 -0.00820 -0.00814 2.19683 A43 2.20752 0.00044 0.00000 0.00413 0.00433 2.21185 A44 2.18777 -0.00358 0.00000 -0.02193 -0.02201 2.16576 A45 1.89543 0.00006 0.00000 0.00328 0.00305 1.89848 A46 2.18618 -0.00115 0.00000 -0.00600 -0.00619 2.17999 A47 2.19580 0.00125 0.00000 0.00568 0.00573 2.20153 A48 2.13237 -0.00152 0.00000 -0.00732 -0.00751 2.12486 A49 1.44784 0.00572 0.00000 0.04223 0.04277 1.49061 A50 1.60911 -0.00103 0.00000 0.00285 0.00278 1.61189 A51 1.91109 0.00111 0.00000 0.00557 0.00516 1.91625 A52 2.61782 -0.00110 0.00000 -0.00996 -0.01101 2.60681 A53 2.62058 -0.00262 0.00000 -0.01994 -0.02018 2.60040 A54 1.90742 -0.00132 0.00000 -0.01161 -0.01161 1.89580 A55 1.58347 -0.00044 0.00000 -0.00718 -0.00717 1.57630 A56 1.54907 0.00024 0.00000 -0.00187 -0.00276 1.54631 A57 1.70791 -0.00121 0.00000 0.00117 0.00173 1.70963 A58 1.66406 -0.00140 0.00000 -0.00214 -0.00188 1.66218 A59 2.21347 -0.00315 0.00000 -0.02281 -0.02311 2.19036 A60 2.86180 -0.00437 0.00000 -0.02649 -0.02665 2.83515 A61 2.30656 -0.00255 0.00000 -0.00506 -0.00456 2.30200 A62 2.75572 -0.00030 0.00000 -0.01105 -0.01087 2.74485 A63 2.05546 0.00237 0.00000 0.00920 0.00895 2.06441 A64 1.58297 0.00137 0.00000 0.00577 0.00584 1.58881 A65 1.75824 0.00131 0.00000 0.00436 0.00409 1.76233 A66 2.42594 0.00254 0.00000 0.00885 0.00867 2.43461 A67 1.19437 -0.00167 0.00000 -0.01775 -0.01766 1.17671 A68 1.19892 -0.00183 0.00000 -0.01602 -0.01589 1.18304 A69 1.20141 -0.00323 0.00000 -0.02703 -0.02702 1.17438 A70 1.19064 -0.00419 0.00000 -0.02937 -0.02913 1.16151 A71 1.19190 -0.00059 0.00000 -0.00816 -0.00826 1.18364 D1 -0.82906 -0.00021 0.00000 -0.03213 -0.03027 -0.85933 D2 1.09401 0.00293 0.00000 0.05108 0.05183 1.14584 D3 2.63816 0.00354 0.00000 0.05060 0.05059 2.68875 D4 -0.57931 0.00235 0.00000 0.03584 0.03544 -0.54387 D5 -0.45045 -0.00437 0.00000 -0.01957 -0.01850 -0.46895 D6 -1.98283 0.00398 0.00000 0.06329 0.06278 -1.92005 D7 -1.86164 0.00441 0.00000 0.05496 0.05460 -1.80704 D8 -1.21741 0.00599 0.00000 0.05913 0.05894 -1.15847 D9 0.11761 0.00220 0.00000 0.04328 0.04386 0.16147 D10 0.63791 -0.00139 0.00000 -0.02452 -0.02575 0.61216 D11 -1.02772 -0.00358 0.00000 -0.03044 -0.03052 -1.05824 D12 -2.63982 -0.00235 0.00000 -0.03241 -0.03242 -2.67224 D13 0.87138 -0.00176 0.00000 -0.02052 -0.02062 0.85076 D14 1.58778 -0.00473 0.00000 -0.04142 -0.04111 1.54666 D15 2.07363 -0.00432 0.00000 -0.03873 -0.03814 2.03549 D16 1.42988 0.00205 0.00000 0.02459 0.02331 1.45319 D17 0.44828 0.00162 0.00000 -0.00028 -0.00043 0.44785 D18 0.95840 -0.00116 0.00000 -0.01230 -0.01217 0.94623 D19 -0.90779 0.00123 0.00000 0.01630 0.01619 -0.89160 D20 -3.08057 0.00012 0.00000 0.00257 0.00257 -3.07800 D21 3.07140 -0.00094 0.00000 -0.00923 -0.00911 3.06229 D22 1.20521 0.00145 0.00000 0.01937 0.01925 1.22446 D23 -0.96757 0.00034 0.00000 0.00564 0.00563 -0.96194 D24 -1.13455 -0.00144 0.00000 -0.01591 -0.01578 -1.15033 D25 -3.00074 0.00095 0.00000 0.01269 0.01257 -2.98816 D26 1.10967 -0.00015 0.00000 -0.00104 -0.00104 1.10862 D27 -0.83715 0.00160 0.00000 0.01917 0.01907 -0.81808 D28 1.05145 -0.00114 0.00000 -0.01131 -0.01124 1.04022 D29 -3.00549 -0.00013 0.00000 0.00163 0.00165 -3.00384 D30 1.26652 0.00184 0.00000 0.02246 0.02236 1.28888 D31 -3.12806 -0.00090 0.00000 -0.00801 -0.00794 -3.13600 D32 -0.90182 0.00012 0.00000 0.00493 0.00495 -0.89687 D33 -2.93039 0.00118 0.00000 0.01364 0.01355 -2.91685 D34 -1.04179 -0.00155 0.00000 -0.01684 -0.01676 -1.05855 D35 1.18445 -0.00054 0.00000 -0.00390 -0.00387 1.18058 D36 0.97146 -0.00166 0.00000 -0.01876 -0.01869 0.95277 D37 -0.90073 0.00134 0.00000 0.01359 0.01352 -0.88720 D38 3.11266 0.00013 0.00000 -0.00072 -0.00074 3.11193 D39 3.06037 -0.00136 0.00000 -0.01472 -0.01465 3.04572 D40 1.18818 0.00164 0.00000 0.01763 0.01756 1.20574 D41 -1.08161 0.00043 0.00000 0.00332 0.00330 -1.07831 D42 -1.13522 -0.00189 0.00000 -0.02191 -0.02183 -1.15705 D43 -3.00741 0.00112 0.00000 0.01044 0.01039 -2.99703 D44 1.00598 -0.00009 0.00000 -0.00387 -0.00387 1.00211 D45 -2.48509 -0.00267 0.00000 -0.02201 -0.02222 -2.50731 D46 -1.03821 0.00309 0.00000 0.02011 0.02041 -1.01780 D47 0.84753 0.00015 0.00000 0.00991 0.00994 0.85747 D48 0.62656 0.00170 0.00000 0.01696 0.01704 0.64361 D49 1.17517 -0.00008 0.00000 -0.00280 -0.00281 1.17235 D50 1.87644 -0.00124 0.00000 -0.01122 -0.01139 1.86505 D51 2.16383 -0.00108 0.00000 -0.01531 -0.01540 2.14844 D52 -0.39383 -0.00279 0.00000 -0.02263 -0.02281 -0.41663 D53 1.05306 0.00298 0.00000 0.01949 0.01982 1.07288 D54 2.93879 0.00003 0.00000 0.00929 0.00935 2.94814 D55 2.71783 0.00159 0.00000 0.01634 0.01645 2.73428 D56 -3.01675 -0.00020 0.00000 -0.00342 -0.00340 -3.02016 D57 -2.31548 -0.00136 0.00000 -0.01184 -0.01198 -2.32746 D58 -2.02809 -0.00120 0.00000 -0.01593 -0.01599 -2.04407 D59 1.72956 -0.00257 0.00000 -0.02075 -0.02096 1.70860 D60 -3.10674 0.00320 0.00000 0.02137 0.02166 -3.08508 D61 -1.22101 0.00025 0.00000 0.01116 0.01119 -1.20981 D62 -1.44197 0.00181 0.00000 0.01822 0.01829 -1.42368 D63 -0.89337 0.00002 0.00000 -0.00154 -0.00156 -0.89493 D64 -0.19210 -0.00114 0.00000 -0.00996 -0.01013 -0.20223 D65 0.09530 -0.00098 0.00000 -0.01405 -0.01414 0.08116 D66 -0.01814 0.00074 0.00000 0.00559 0.00556 -0.01257 D67 -3.10475 0.00081 0.00000 0.01554 0.01558 -3.08917 D68 3.06331 0.00071 0.00000 0.01211 0.01215 3.07546 D69 -0.02330 0.00078 0.00000 0.02206 0.02216 -0.00114 D70 0.02784 -0.00134 0.00000 -0.01573 -0.01557 0.01227 D71 3.05949 0.00031 0.00000 0.01293 0.01298 3.07247 D72 -3.05384 -0.00138 0.00000 -0.02245 -0.02231 -3.07615 D73 -0.02219 0.00027 0.00000 0.00622 0.00624 -0.01595 D74 0.93764 0.00304 0.00000 0.02589 0.02612 0.96376 D75 -0.55057 -0.00277 0.00000 -0.02015 -0.02079 -0.57136 D76 -2.40660 -0.00005 0.00000 -0.00840 -0.00848 -2.41508 D77 -2.75992 -0.00004 0.00000 0.00283 0.00284 -2.75708 D78 2.74875 0.00074 0.00000 0.00699 0.00720 2.75595 D79 0.00169 0.00007 0.00000 0.00633 0.00632 0.00801 D80 -3.11497 -0.00066 0.00000 -0.01155 -0.01151 -3.12648 D81 3.08842 -0.00008 0.00000 -0.00382 -0.00391 3.08452 D82 -0.02824 -0.00080 0.00000 -0.02169 -0.02174 -0.04998 D83 1.91643 0.00760 0.00000 0.06933 0.06860 1.98504 D84 0.43008 -0.00147 0.00000 -0.01194 -0.01272 0.41735 D85 -1.16532 -0.00126 0.00000 -0.00967 -0.00951 -1.17483 D86 -2.75810 -0.00026 0.00000 0.00260 0.00333 -2.75477 D87 2.76033 -0.00259 0.00000 -0.00919 -0.00906 2.75128 D88 0.01527 -0.00088 0.00000 -0.01581 -0.01565 -0.00038 D89 -3.12371 -0.00037 0.00000 -0.01236 -0.01227 -3.13598 D90 3.13174 -0.00013 0.00000 0.00237 0.00237 3.13411 D91 -0.00724 0.00038 0.00000 0.00582 0.00575 -0.00149 D92 -1.92506 0.00049 0.00000 -0.00748 -0.00692 -1.93198 D93 1.29684 0.00167 0.00000 0.00672 0.00549 1.30233 D94 -0.25593 0.00033 0.00000 0.00470 0.00470 -0.25123 D95 2.75505 0.00024 0.00000 0.00512 0.00533 2.76038 D96 -2.76661 -0.00211 0.00000 -0.00637 -0.00622 -2.77284 D97 -0.02658 0.00131 0.00000 0.01908 0.01913 -0.00745 D98 -3.05747 -0.00016 0.00000 -0.00886 -0.00892 -3.06639 D99 3.11239 0.00079 0.00000 0.01560 0.01569 3.12808 D100 0.08150 -0.00068 0.00000 -0.01234 -0.01236 0.06914 D101 -0.94447 0.00098 0.00000 -0.00057 -0.00064 -0.94511 D102 2.92383 -0.00494 0.00000 -0.05954 -0.05881 2.86501 D103 0.73422 0.00005 0.00000 0.00149 0.00119 0.73541 D104 -2.76080 -0.00018 0.00000 -0.00616 -0.00610 -2.76689 D105 2.75515 0.00207 0.00000 0.00924 0.00894 2.76408 D106 0.00821 0.00292 0.00000 0.01596 0.01622 0.02443 D107 -1.40799 -0.00476 0.00000 -0.03535 -0.03552 -1.44352 D108 1.65203 0.00107 0.00000 0.01288 0.01294 1.66497 D109 -2.75032 0.00003 0.00000 -0.00527 -0.00562 -2.75594 D110 2.76950 0.00016 0.00000 0.00250 0.00250 2.77200 Item Value Threshold Converged? Maximum Force 0.015515 0.000450 NO RMS Force 0.002821 0.000300 NO Maximum Displacement 0.297492 0.001800 NO RMS Displacement 0.047572 0.001200 NO Predicted change in Energy=-7.252631D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.866315 -0.684752 -1.613925 2 16 0 -2.748221 -0.250367 -1.082161 3 16 0 -2.722443 -0.663137 1.075285 4 16 0 -0.768894 -0.951617 1.430723 5 6 0 2.745143 -1.058023 1.581749 6 6 0 1.847547 -2.511123 -0.681761 7 6 0 3.381378 -0.161942 -1.063598 8 15 0 1.993492 -0.801828 -0.064025 9 6 0 -1.009625 2.202487 0.501586 10 6 0 0.147958 2.138122 1.349526 11 6 0 1.320148 2.156926 0.537634 12 6 0 0.898602 2.244774 -0.833656 13 6 0 -0.543657 2.278313 -0.840345 14 1 0 3.673650 -1.650509 1.513958 15 1 0 2.968758 -0.086060 2.046934 16 1 0 2.027906 -1.593600 2.223710 17 1 0 2.790761 -3.059071 -0.517055 18 1 0 1.025775 -3.020371 -0.155604 19 1 0 1.620905 -2.499552 -1.757823 20 1 0 4.244844 -0.846929 -1.018632 21 1 0 3.053697 -0.066186 -2.110265 22 1 0 3.695511 0.829536 -0.705157 23 1 0 -2.050358 2.148358 0.817086 24 1 0 0.130743 2.026344 2.431647 25 1 0 2.349115 2.106451 0.892519 26 1 0 -1.181955 2.277071 -1.722579 27 1 0 1.554533 2.273885 -1.702005 28 25 0 0.165257 0.512334 0.000251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.003255 0.000000 3 S 3.267649 2.196728 0.000000 4 S 3.057873 3.274763 2.006467 0.000000 5 C 4.836765 6.158390 5.505174 3.518890 0.000000 6 C 3.401412 5.137355 5.233266 3.706806 2.835606 7 C 4.314984 6.130265 6.487114 4.906117 2.864546 8 P 3.254903 4.881040 4.853587 3.144437 1.827345 9 C 3.582189 3.398156 3.387429 3.296911 5.088808 10 C 4.216563 4.472787 4.020131 3.223926 4.124881 11 C 4.181503 4.997041 4.958262 3.850292 3.668335 12 C 3.507973 4.425698 5.021152 4.257332 4.489138 13 C 3.079333 3.363450 4.131449 3.954862 5.273887 14 H 5.597108 7.066870 6.486705 4.497952 1.103522 15 H 5.335551 6.519362 5.802318 3.885737 1.100506 16 H 4.891826 5.961916 4.974983 2.977089 1.101537 17 H 4.496078 6.236062 6.218638 4.572345 2.900216 18 H 3.340931 4.772261 4.595735 3.164967 3.134555 19 H 3.082283 4.960303 5.501236 4.274818 3.807186 20 H 5.148265 7.018752 7.277456 5.581028 3.009260 21 H 3.999434 5.895182 6.623283 5.285337 3.835351 22 H 4.891747 6.544463 6.825554 5.259791 3.113843 23 H 3.916412 3.138157 2.902217 3.410065 5.819142 24 H 4.970998 5.081209 4.148938 3.267942 4.131674 25 H 4.940857 5.952880 5.781412 4.400390 3.262786 26 H 2.980576 3.041590 4.341194 4.531927 6.120747 27 H 3.823846 5.026902 5.884893 5.061241 4.827236 28 Mn 2.258920 3.200263 3.297915 2.249898 3.409247 6 7 8 9 10 6 C 0.000000 7 C 2.831447 0.000000 8 P 1.823346 1.826151 0.000000 9 C 5.637540 5.226972 4.285386 0.000000 10 C 5.350720 4.644187 3.747990 1.436364 0.000000 11 C 4.853427 3.491384 3.093478 2.330497 1.426026 12 C 4.852022 3.465448 3.327596 2.329376 2.311087 13 C 5.355530 4.627157 4.065349 1.422553 2.300765 14 H 2.982699 2.990828 2.456261 6.148458 5.177960 15 H 3.818878 3.138698 2.433026 4.842838 3.659273 16 H 3.052236 3.832483 2.421119 5.157769 4.268976 17 H 1.103190 3.006808 2.436395 6.569974 6.122038 18 H 1.100674 3.813651 2.422147 5.643846 5.444817 19 H 1.099731 3.007596 2.426941 5.842413 5.773492 20 H 2.937696 1.103088 2.445792 6.262544 5.594925 21 H 3.077846 1.100934 2.419153 5.336594 5.027171 22 H 3.817790 1.100085 2.443208 5.047725 4.303400 23 H 6.257073 6.195015 5.082585 1.088850 2.261899 24 H 5.764489 5.250901 4.206752 2.248688 1.088016 25 H 4.904276 3.168213 3.082131 3.382778 2.248322 26 H 5.760901 5.216038 4.723757 2.232078 3.350493 27 H 4.901332 3.110977 3.512218 3.381689 3.362845 28 Mn 3.526546 3.453963 2.252464 2.118562 2.112825 11 12 13 14 15 11 C 0.000000 12 C 1.437309 0.000000 13 C 2.321062 1.442665 0.000000 14 H 4.581347 5.327796 6.226079 0.000000 15 H 3.166526 4.244541 5.124812 1.796785 0.000000 16 H 4.172555 5.035467 5.567143 1.793170 1.785813 17 H 5.521023 5.640148 6.301629 2.624605 3.929951 18 H 5.231791 5.310148 5.568486 3.416899 4.151691 19 H 5.200227 4.887170 5.324949 3.954641 4.702960 20 H 4.472020 4.559625 5.720898 2.717722 3.406613 21 H 3.867660 3.408034 4.477759 4.003674 4.158114 22 H 2.991462 3.137213 4.481939 3.327998 2.990065 23 H 3.382082 3.380919 2.243683 6.905164 5.629980 24 H 2.240317 3.361477 3.350259 5.187831 3.558734 25 H 1.089616 2.258938 3.376460 4.031790 2.554161 26 H 3.373947 2.262730 1.088927 7.034057 6.084574 27 H 2.254906 1.088633 2.268232 5.498540 4.650153 28 Mn 2.080201 2.057801 2.080347 4.390674 3.522301 16 17 18 19 20 16 H 0.000000 17 H 3.200210 0.000000 18 H 2.949759 1.802031 0.000000 19 H 4.103536 1.794751 1.786767 0.000000 20 H 3.998138 2.694348 3.978828 3.187887 0.000000 21 H 4.708352 3.400708 4.081712 2.845764 1.794451 22 H 4.150994 3.996901 4.717126 4.061394 1.791806 23 H 5.710786 7.234202 6.092986 6.458436 7.209104 24 H 4.092244 6.452285 5.741453 6.344760 6.089824 25 H 3.945329 5.372576 5.397601 5.363755 3.996092 26 H 6.392065 6.760930 5.949149 5.538357 6.301196 27 H 5.531072 5.601142 5.540766 4.774225 4.176633 28 Mn 3.584437 4.462713 3.639338 3.779046 4.419135 21 22 23 24 25 21 H 0.000000 22 H 1.785658 0.000000 23 H 6.286889 6.088639 0.000000 24 H 5.792349 4.896883 2.716412 0.000000 25 H 3.772732 2.448646 4.400319 2.701205 0.000000 26 H 4.856120 5.188466 2.687116 4.363901 4.397307 27 H 2.808933 2.768328 4.399638 4.378988 2.718630 28 Mn 3.623817 3.613988 2.872759 2.864455 2.847207 26 27 28 26 H 0.000000 27 H 2.736567 0.000000 28 Mn 2.810236 2.816173 0.000000 Stoichiometry C8H14MnPS4 Framework group C1[X(C8H14MnPS4)] Deg. of freedom 78 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 -0.797688 -0.775971 -1.608588 2 16 0 -2.709581 -0.495951 -1.080113 3 16 0 -2.652137 -0.895500 1.079210 4 16 0 -0.681827 -1.020221 1.437312 5 6 0 2.828846 -0.835659 1.591254 6 6 0 2.056605 -2.368005 -0.666227 7 6 0 3.391804 0.097978 -1.057712 8 15 0 2.060376 -0.649741 -0.056192 9 6 0 -1.180964 2.099066 0.493634 10 6 0 -0.022922 2.134234 1.342658 11 6 0 1.144586 2.246041 0.531501 12 6 0 0.718692 2.292654 -0.840467 13 6 0 -0.721410 2.207055 -0.848307 14 1 0 3.803140 -1.349817 1.526807 15 1 0 2.971015 0.153518 2.052155 16 1 0 2.157556 -1.425699 2.235154 17 1 0 3.041634 -2.835521 -0.498370 18 1 0 1.279088 -2.940951 -0.138322 19 1 0 1.830929 -2.380002 -1.742487 20 1 0 4.308790 -0.513225 -1.009025 21 1 0 3.058456 0.161673 -2.105031 22 1 0 3.622686 1.113592 -0.703579 23 1 0 -2.214019 1.960672 0.808657 24 1 0 -0.032010 2.026274 2.425266 25 1 0 2.173830 2.282227 0.887325 26 1 0 -1.356489 2.149195 -1.730967 27 1 0 1.370909 2.371887 -1.708485 28 25 0 0.129886 0.509376 0.000825 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5733606 0.3596099 0.3192532 Standard basis: def2TZVPP (5D, 7F) There are 818 symmetry adapted cartesian basis functions of A symmetry. There are 718 symmetry adapted basis functions of A symmetry. 718 basis functions, 1121 primitive gaussians, 818 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2175.1661979085 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 28. 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= 33930 NPrTT= 100133 LenC2= 31375 LenP2D= 68375. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 718 RedAO= T EigKep= 2.45D-05 NBF= 718 NBsUse= 718 1.00D-06 EigRej= -1.00D+00 NBFU= 718 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999351 0.001220 0.000366 -0.035995 Ang= 4.13 deg. ExpMin= 3.93D-02 ExpMax= 2.77D+05 ExpMxC= 2.68D+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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 15595200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 3.30D-15 for 1471 1055. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1274. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 1461 1070. EnCoef did 4 forward-backward iterations EnCoef did 1 forward-backward iterations Error on total polarization charges = 0.01949 SCF Done: E(RMN15L) = -3398.05447875 A.U. after 14 cycles NFock= 14 Conv=0.81D-08 -V/T= 2.0030 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 100133 LenC2= 31375 LenP2D= 68375. 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 0.005941482 -0.000369853 -0.004108148 2 16 -0.004429341 0.002808612 -0.004016287 3 16 0.000600217 -0.000566357 0.004938939 4 16 0.005174759 0.003176286 0.002955383 5 6 0.001235135 -0.000867927 -0.000522830 6 6 0.000460897 0.000025706 0.000302369 7 6 0.000598093 -0.000731951 0.000145859 8 15 0.000778257 0.001829378 0.000085660 9 6 0.001683693 0.005417568 0.000878271 10 6 -0.002190732 0.007683905 0.000178201 11 6 -0.000893548 0.005071338 0.000242685 12 6 -0.000292893 0.006266099 0.004124753 13 6 0.000057772 0.002782496 0.000677022 14 1 -0.000363158 0.000285167 -0.000258479 15 1 -0.000127697 0.000392211 0.000364713 16 1 -0.000215534 0.000023564 0.000399790 17 1 -0.000611746 0.000204223 0.000050497 18 1 -0.000538284 -0.000421395 -0.000012317 19 1 -0.000539346 -0.000134695 -0.000474522 20 1 -0.000375589 0.000166391 0.000189105 21 1 0.000073520 0.000327565 -0.000283864 22 1 -0.000215029 0.000704225 0.000140679 23 1 0.000939072 0.001466204 0.000003309 24 1 0.000386424 -0.001321888 0.000562899 25 1 -0.000050826 0.000007243 -0.000023945 26 1 0.000566504 0.000150779 -0.000229989 27 1 0.000769938 -0.001534580 0.000096758 28 25 -0.008422039 -0.032840314 -0.006406511 ------------------------------------------------------------------- Cartesian Forces: Max 0.032840314 RMS 0.004315758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005955309 RMS 0.001201250 Search for a local minimum. Step number 2 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.48D-03 DEPred=-7.25D-03 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 3.40D-01 DXNew= 5.0454D-01 1.0215D+00 Trust test= 1.17D+00 RLast= 3.40D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00881 0.00885 0.00942 0.01921 0.03038 Eigenvalues --- 0.03084 0.03125 0.03358 0.03579 0.03669 Eigenvalues --- 0.03744 0.03823 0.04238 0.04529 0.04566 Eigenvalues --- 0.04659 0.04740 0.04898 0.05083 0.05237 Eigenvalues --- 0.05380 0.05888 0.05906 0.05922 0.06065 Eigenvalues --- 0.06123 0.06160 0.06182 0.07544 0.08173 Eigenvalues --- 0.08849 0.09762 0.10661 0.11618 0.12104 Eigenvalues --- 0.12773 0.13580 0.13864 0.14349 0.14777 Eigenvalues --- 0.15416 0.15995 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16397 Eigenvalues --- 0.17699 0.19163 0.19755 0.21068 0.24504 Eigenvalues --- 0.24552 0.24851 0.29172 0.31360 0.32399 Eigenvalues --- 0.32462 0.33435 0.33451 0.33480 0.33542 Eigenvalues --- 0.33591 0.33646 0.33702 0.33745 0.33751 Eigenvalues --- 0.34396 0.34838 0.34929 0.34957 0.34982 Eigenvalues --- 0.35033 0.35114 0.35840 RFO step: Lambda=-2.42857462D-03 EMin= 8.80545033D-03 Quartic linear search produced a step of 0.42515. Iteration 1 RMS(Cart)= 0.01994736 RMS(Int)= 0.00064405 Iteration 2 RMS(Cart)= 0.00048357 RMS(Int)= 0.00044532 Iteration 3 RMS(Cart)= 0.00000155 RMS(Int)= 0.00044532 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044532 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.78560 0.00452 0.00679 0.01464 0.02131 3.80691 R2 4.26874 0.00051 -0.01617 0.01065 -0.00543 4.26331 R3 4.15122 0.00513 0.02027 0.02905 0.04925 4.20046 R4 3.79167 -0.00018 -0.00334 0.00228 -0.00099 3.79068 R5 4.25169 -0.00271 -0.02920 -0.02352 -0.05269 4.19900 R6 3.45318 0.00022 0.00499 -0.00172 0.00327 3.45645 R7 2.08535 -0.00044 0.00109 -0.00251 -0.00142 2.08393 R8 2.07965 0.00047 0.00013 0.00191 0.00204 2.08170 R9 2.08160 0.00036 0.00021 0.00140 0.00161 2.08321 R10 3.44562 0.00045 0.00526 -0.00064 0.00463 3.45025 R11 2.08473 -0.00062 0.00072 -0.00303 -0.00230 2.08242 R12 2.07997 0.00059 0.00104 0.00184 0.00289 2.08286 R13 2.07819 0.00058 0.00027 0.00225 0.00251 2.08071 R14 3.45093 0.00012 0.00378 -0.00158 0.00221 3.45313 R15 2.08454 -0.00039 0.00084 -0.00214 -0.00130 2.08323 R16 2.08046 0.00028 0.00009 0.00111 0.00119 2.08166 R17 2.07886 0.00062 0.00019 0.00249 0.00268 2.08154 R18 4.25654 -0.00092 0.04391 -0.03752 0.00639 4.26293 R19 2.71433 -0.00231 -0.00158 -0.00811 -0.01015 2.70418 R20 2.68823 -0.00004 -0.00223 -0.00022 -0.00243 2.68580 R21 2.05763 -0.00097 0.00038 -0.00413 -0.00374 2.05388 R22 4.00350 0.00528 0.04783 0.03570 0.08367 4.08717 R23 2.69480 -0.00021 0.00187 -0.00416 -0.00320 2.69160 R24 2.05605 0.00069 0.00001 0.00277 0.00279 2.05884 R25 3.99266 0.00596 0.03939 0.04306 0.08299 4.07565 R26 2.71612 -0.00101 -0.00378 -0.00461 -0.00945 2.70667 R27 2.05908 -0.00006 -0.00013 -0.00015 -0.00028 2.05879 R28 3.93101 0.00392 0.02339 0.03614 0.06009 3.99110 R29 2.72624 -0.00148 0.01007 -0.00887 0.00215 2.72839 R30 2.05722 0.00034 0.00006 0.00135 0.00141 2.05863 R31 3.88868 0.00249 0.00546 0.03020 0.03580 3.92448 R32 2.05777 -0.00015 0.00013 -0.00066 -0.00054 2.05724 R33 3.93129 0.00353 0.01070 0.02495 0.03525 3.96654 A1 1.69553 -0.00211 -0.02835 -0.00363 -0.03173 1.66380 A2 1.78128 -0.00054 -0.00252 0.00200 -0.00094 1.78034 A3 1.78485 0.00049 0.00261 0.00646 0.00893 1.79377 A4 1.77018 -0.00105 -0.01807 -0.00762 -0.02611 1.74407 A5 1.94555 -0.00042 0.00741 -0.00802 -0.00062 1.94494 A6 1.91820 0.00010 -0.00248 0.00205 -0.00044 1.91776 A7 1.90204 0.00028 -0.00082 0.00296 0.00213 1.90417 A8 1.90624 0.00017 -0.00153 0.00240 0.00087 1.90712 A9 1.89928 0.00014 -0.00204 0.00324 0.00119 1.90047 A10 1.89165 -0.00026 -0.00071 -0.00250 -0.00322 1.88843 A11 1.92475 0.00007 0.01000 -0.00476 0.00523 1.92998 A12 1.90873 0.00027 -0.00163 0.00252 0.00087 1.90960 A13 1.91573 0.00014 -0.00231 0.00261 0.00029 1.91601 A14 1.91470 -0.00016 -0.00309 0.00065 -0.00245 1.91225 A15 1.90447 0.00006 -0.00201 0.00352 0.00150 1.90597 A16 1.89520 -0.00039 -0.00109 -0.00454 -0.00565 1.88955 A17 1.93372 -0.00023 0.00649 -0.00540 0.00109 1.93481 A18 1.90144 0.00046 -0.00144 0.00512 0.00367 1.90511 A19 1.93316 -0.00040 -0.00195 -0.00323 -0.00518 1.92797 A20 1.90260 0.00006 -0.00110 0.00305 0.00194 1.90454 A21 1.89955 0.00031 -0.00135 0.00316 0.00181 1.90135 A22 1.89270 -0.00019 -0.00077 -0.00257 -0.00335 1.88935 A23 1.77892 0.00009 -0.00868 0.00790 -0.00088 1.77804 A24 1.80235 -0.00066 -0.00786 0.00014 -0.00787 1.79447 A25 1.97139 0.00098 0.00813 0.00439 0.01258 1.98397 A26 1.77611 0.00097 -0.00644 0.01410 0.00750 1.78361 A27 2.08477 -0.00121 0.00593 -0.01759 -0.01160 2.07317 A28 2.01313 -0.00013 0.00513 -0.00530 -0.00009 2.01304 A29 1.87055 0.00094 -0.00597 0.00750 0.00136 1.87191 A30 2.21057 -0.00077 0.00404 -0.00722 -0.00349 2.20708 A31 2.20070 -0.00016 0.00208 0.00031 0.00276 2.20346 A32 2.16394 -0.00021 0.00780 0.00673 0.01476 2.17870 A33 1.90262 -0.00044 0.00965 -0.00779 0.00202 1.90464 A34 2.18829 0.00012 -0.00599 0.00649 0.00089 2.18918 A35 2.19028 0.00032 -0.00390 0.00120 -0.00329 2.18699 A36 2.16064 -0.00054 -0.00296 -0.00908 -0.01166 2.14898 A37 1.87854 -0.00012 -0.00645 0.00507 -0.00088 1.87766 A38 2.20210 -0.00016 0.00543 -0.00325 0.00234 2.20444 A39 2.20251 0.00028 0.00114 -0.00181 -0.00143 2.20108 A40 2.17949 -0.00105 -0.00103 -0.00568 -0.00653 2.17295 A41 1.87449 0.00056 0.00162 0.00031 0.00154 1.87603 A42 2.19683 -0.00007 -0.00346 0.00096 -0.00240 2.19443 A43 2.21185 -0.00049 0.00184 -0.00134 0.00073 2.21258 A44 2.16576 -0.00185 -0.00936 -0.01591 -0.02527 2.14049 A45 1.89848 -0.00093 0.00130 -0.00494 -0.00398 1.89451 A46 2.17999 0.00056 -0.00263 0.00720 0.00418 2.18417 A47 2.20153 0.00044 0.00244 -0.00113 0.00153 2.20306 A48 2.12486 -0.00089 -0.00319 -0.00257 -0.00599 2.11887 A49 1.49061 0.00238 0.01818 0.02118 0.04000 1.53062 A50 1.61189 -0.00086 0.00118 -0.00053 0.00067 1.61256 A51 1.91625 0.00155 0.00219 0.00797 0.00949 1.92573 A52 2.60681 -0.00000 -0.00468 -0.00103 -0.00666 2.60014 A53 2.60040 -0.00081 -0.00858 -0.00448 -0.01320 2.58720 A54 1.89580 0.00008 -0.00494 0.00240 -0.00243 1.89337 A55 1.57630 0.00079 -0.00305 0.00481 0.00164 1.57794 A56 1.54631 -0.00050 -0.00117 -0.00429 -0.00675 1.53956 A57 1.70963 0.00040 0.00073 0.00791 0.00948 1.71911 A58 1.66218 -0.00069 -0.00080 -0.00770 -0.00807 1.65412 A59 2.19036 -0.00161 -0.00983 -0.01709 -0.02737 2.16300 A60 2.83515 -0.00243 -0.01133 -0.01851 -0.03019 2.80495 A61 2.30200 0.00019 -0.00194 0.00977 0.00867 2.31067 A62 2.74485 -0.00086 -0.00462 -0.00994 -0.01446 2.73039 A63 2.06441 0.00084 0.00380 0.00140 0.00494 2.06935 A64 1.58881 0.00148 0.00248 0.00685 0.00912 1.59793 A65 1.76233 0.00130 0.00174 0.00229 0.00321 1.76555 A66 2.43461 0.00037 0.00369 -0.00490 -0.00180 2.43281 A67 1.17671 -0.00239 -0.00751 -0.01882 -0.02603 1.15068 A68 1.18304 -0.00217 -0.00675 -0.01589 -0.02223 1.16081 A69 1.17438 -0.00180 -0.01149 -0.01213 -0.02346 1.15093 A70 1.16151 -0.00170 -0.01238 -0.00972 -0.02179 1.13972 A71 1.18364 -0.00162 -0.00351 -0.01362 -0.01710 1.16654 D1 -0.85933 0.00094 -0.01287 0.02752 0.01549 -0.84384 D2 1.14584 0.00077 0.02204 -0.00917 0.01415 1.15999 D3 2.68875 0.00044 0.02151 -0.01252 0.00907 2.69782 D4 -0.54387 -0.00044 0.01507 -0.02476 -0.01025 -0.55411 D5 -0.46895 -0.00188 -0.00787 -0.02978 -0.03676 -0.50572 D6 -1.92005 0.00171 0.02669 -0.00099 0.02485 -1.89520 D7 -1.80704 0.00153 0.02321 -0.01000 0.01243 -1.79461 D8 -1.15847 0.00082 0.02506 -0.01712 0.00742 -1.15105 D9 0.16147 0.00022 0.01865 -0.01577 0.00324 0.16471 D10 0.61216 -0.00024 -0.01095 0.00665 -0.00536 0.60680 D11 -1.05824 -0.00131 -0.01297 -0.00069 -0.01390 -1.07213 D12 -2.67224 -0.00042 -0.01378 0.00009 -0.01377 -2.68601 D13 0.85076 0.00053 -0.00877 0.00962 0.00086 0.85161 D14 1.54666 -0.00120 -0.01748 -0.00076 -0.01803 1.52863 D15 2.03549 -0.00191 -0.01622 -0.00562 -0.02080 2.01469 D16 1.45319 0.00140 0.00991 0.04573 0.05319 1.50638 D17 0.44785 0.00189 -0.00018 0.02361 0.02380 0.47165 D18 0.94623 0.00063 -0.00517 0.01297 0.00785 0.95408 D19 -0.89160 -0.00024 0.00688 -0.00448 0.00235 -0.88925 D20 -3.07800 -0.00021 0.00109 -0.00061 0.00050 -3.07750 D21 3.06229 0.00063 -0.00387 0.01208 0.00825 3.07054 D22 1.22446 -0.00024 0.00818 -0.00537 0.00275 1.22721 D23 -0.96194 -0.00021 0.00239 -0.00150 0.00090 -0.96104 D24 -1.15033 0.00053 -0.00671 0.01202 0.00536 -1.14497 D25 -2.98816 -0.00034 0.00535 -0.00543 -0.00014 -2.98831 D26 1.10862 -0.00030 -0.00044 -0.00156 -0.00199 1.10663 D27 -0.81808 0.00039 0.00811 -0.00269 0.00538 -0.81270 D28 1.04022 -0.00002 -0.00478 0.00364 -0.00110 1.03911 D29 -3.00384 -0.00019 0.00070 -0.00357 -0.00288 -3.00672 D30 1.28888 0.00041 0.00951 -0.00327 0.00621 1.29509 D31 -3.13600 0.00000 -0.00338 0.00306 -0.00028 -3.13628 D32 -0.89687 -0.00017 0.00210 -0.00415 -0.00205 -0.89893 D33 -2.91685 0.00018 0.00576 -0.00572 0.00001 -2.91684 D34 -1.05855 -0.00023 -0.00712 0.00061 -0.00647 -1.06502 D35 1.18058 -0.00040 -0.00164 -0.00660 -0.00825 1.17233 D36 0.95277 -0.00029 -0.00795 -0.00331 -0.01123 0.94154 D37 -0.88720 -0.00049 0.00575 -0.01602 -0.01030 -0.89751 D38 3.11193 0.00039 -0.00031 -0.00086 -0.00118 3.11075 D39 3.04572 -0.00007 -0.00623 0.00038 -0.00581 3.03991 D40 1.20574 -0.00027 0.00747 -0.01233 -0.00489 1.20086 D41 -1.07831 0.00061 0.00140 0.00283 0.00423 -1.07408 D42 -1.15705 -0.00026 -0.00928 -0.00152 -0.01077 -1.16782 D43 -2.99703 -0.00046 0.00442 -0.01423 -0.00984 -3.00687 D44 1.00211 0.00042 -0.00165 0.00093 -0.00072 1.00138 D45 -2.50731 -0.00088 -0.00945 -0.00654 -0.01615 -2.52346 D46 -1.01780 0.00150 0.00868 0.01450 0.02359 -0.99421 D47 0.85747 0.00071 0.00423 0.01786 0.02195 0.87942 D48 0.64361 0.00047 0.00724 0.00348 0.01086 0.65446 D49 1.17235 -0.00014 -0.00120 -0.00274 -0.00401 1.16834 D50 1.86505 -0.00091 -0.00484 -0.00914 -0.01417 1.85088 D51 2.14844 -0.00113 -0.00655 -0.01282 -0.01928 2.12916 D52 -0.41663 -0.00086 -0.00970 -0.00579 -0.01567 -0.43230 D53 1.07288 0.00152 0.00843 0.01525 0.02408 1.09695 D54 2.94814 0.00073 0.00397 0.01861 0.02244 2.97058 D55 2.73428 0.00049 0.00699 0.00423 0.01135 2.74563 D56 -3.02016 -0.00012 -0.00145 -0.00198 -0.00352 -3.02368 D57 -2.32746 -0.00089 -0.00509 -0.00838 -0.01369 -2.34114 D58 -2.04407 -0.00111 -0.00680 -0.01207 -0.01879 -2.06286 D59 1.70860 -0.00066 -0.00891 -0.00619 -0.01529 1.69331 D60 -3.08508 0.00172 0.00921 0.01485 0.02446 -3.06062 D61 -1.20981 0.00093 0.00476 0.01821 0.02282 -1.18700 D62 -1.42368 0.00069 0.00778 0.00383 0.01173 -1.41195 D63 -0.89493 0.00008 -0.00066 -0.00239 -0.00314 -0.89807 D64 -0.20223 -0.00069 -0.00431 -0.00879 -0.01331 -0.21553 D65 0.08116 -0.00091 -0.00601 -0.01247 -0.01841 0.06275 D66 -0.01257 0.00058 0.00236 0.00998 0.01240 -0.00018 D67 -3.08917 0.00052 0.00662 0.01163 0.01837 -3.07080 D68 3.07546 0.00079 0.00516 0.02152 0.02668 3.10214 D69 -0.00114 0.00073 0.00942 0.02317 0.03265 0.03151 D70 0.01227 -0.00076 -0.00662 -0.01015 -0.01662 -0.00435 D71 3.07247 0.00009 0.00552 0.00420 0.00978 3.08225 D72 -3.07615 -0.00094 -0.00949 -0.02131 -0.03062 -3.10677 D73 -0.01595 -0.00009 0.00265 -0.00695 -0.00422 -0.02016 D74 0.96376 0.00136 0.01110 0.00800 0.01927 0.98303 D75 -0.57136 -0.00152 -0.00884 -0.01849 -0.02846 -0.59983 D76 -2.41508 -0.00047 -0.00361 -0.01869 -0.02233 -2.43742 D77 -2.75708 0.00011 0.00121 0.00108 0.00242 -2.75466 D78 2.75595 0.00033 0.00306 0.00358 0.00695 2.76290 D79 0.00801 -0.00019 0.00269 -0.00594 -0.00337 0.00464 D80 -3.12648 -0.00034 -0.00490 -0.00600 -0.01089 -3.13737 D81 3.08452 -0.00014 -0.00166 -0.00735 -0.00914 3.07538 D82 -0.04998 -0.00029 -0.00924 -0.00741 -0.01665 -0.06663 D83 1.98504 0.00247 0.02917 0.01574 0.04421 2.02925 D84 0.41735 -0.00103 -0.00541 -0.01278 -0.01960 0.39776 D85 -1.17483 -0.00018 -0.00404 -0.00387 -0.00800 -1.18283 D86 -2.75477 -0.00044 0.00142 0.00043 0.00288 -2.75188 D87 2.75128 0.00003 -0.00385 0.00499 0.00147 2.75275 D88 -0.00038 -0.00027 -0.00665 -0.00040 -0.00684 -0.00723 D89 -3.13598 0.00019 -0.00522 0.00997 0.00484 -3.13114 D90 3.13411 -0.00012 0.00101 -0.00034 0.00067 3.13478 D91 -0.00149 0.00033 0.00244 0.01002 0.01236 0.01087 D92 -1.93198 -0.00045 -0.00294 -0.01088 -0.01303 -1.94502 D93 1.30233 0.00061 0.00234 -0.00183 -0.00165 1.30068 D94 -0.25123 0.00018 0.00200 -0.00134 0.00051 -0.25072 D95 2.76038 0.00013 0.00227 0.00280 0.00542 2.76581 D96 -2.77284 -0.00013 -0.00265 0.00185 -0.00038 -2.77322 D97 -0.00745 0.00065 0.00813 0.00666 0.01466 0.00721 D98 -3.06639 -0.00021 -0.00379 -0.00841 -0.01225 -3.07864 D99 3.12808 0.00019 0.00667 -0.00382 0.00281 3.13089 D100 0.06914 -0.00068 -0.00525 -0.01888 -0.02411 0.04504 D101 -0.94511 0.00055 -0.00027 -0.00095 -0.00155 -0.94666 D102 2.86501 -0.00220 -0.02500 -0.04923 -0.07284 2.79218 D103 0.73541 0.00011 0.00051 -0.00014 -0.00024 0.73517 D104 -2.76689 -0.00061 -0.00259 -0.00511 -0.00766 -2.77455 D105 2.76408 0.00052 0.00380 0.00040 0.00381 2.76790 D106 0.02443 0.00096 0.00690 -0.00082 0.00625 0.03068 D107 -1.44352 -0.00294 -0.01510 -0.03283 -0.04871 -1.49223 D108 1.66497 0.00059 0.00550 0.00358 0.00905 1.67402 D109 -2.75594 -0.00000 -0.00239 -0.00438 -0.00678 -2.76272 D110 2.77200 0.00051 0.00106 0.00080 0.00199 2.77399 Item Value Threshold Converged? Maximum Force 0.005955 0.000450 NO RMS Force 0.001201 0.000300 NO Maximum Displacement 0.090004 0.001800 NO RMS Displacement 0.020050 0.001200 NO Predicted change in Energy=-2.081940D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.847059 -0.698010 -1.645643 2 16 0 -2.726344 -0.230278 -1.090803 3 16 0 -2.677675 -0.635249 1.094241 4 16 0 -0.727164 -0.946220 1.444405 5 6 0 2.762674 -1.077533 1.576341 6 6 0 1.845213 -2.527232 -0.684187 7 6 0 3.384154 -0.166680 -1.060225 8 15 0 1.996934 -0.816670 -0.064118 9 6 0 -1.028597 2.223499 0.497021 10 6 0 0.119558 2.161915 1.348892 11 6 0 1.296747 2.173979 0.547144 12 6 0 0.886313 2.250177 -0.822983 13 6 0 -0.557150 2.274304 -0.842813 14 1 0 3.693717 -1.663298 1.497968 15 1 0 2.983072 -0.105606 2.045677 16 1 0 2.053506 -1.619417 2.223411 17 1 0 2.784385 -3.081451 -0.525648 18 1 0 1.022491 -3.036577 -0.156414 19 1 0 1.609502 -2.514179 -1.759644 20 1 0 4.253208 -0.843172 -1.011365 21 1 0 3.061452 -0.068942 -2.108918 22 1 0 3.685264 0.828924 -0.697713 23 1 0 -2.068529 2.195986 0.811773 24 1 0 0.096836 2.050712 2.432454 25 1 0 2.323739 2.133168 0.908474 26 1 0 -1.188474 2.274156 -1.729702 27 1 0 1.550748 2.267740 -1.686098 28 25 0 0.155736 0.485488 -0.007507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.014530 0.000000 3 S 3.295763 2.222789 0.000000 4 S 3.102318 3.307049 2.005943 0.000000 5 C 4.853390 6.161235 5.479547 3.494799 0.000000 6 C 3.393932 5.132296 5.215258 3.694269 2.837843 7 C 4.304438 6.110905 6.450352 4.876863 2.857862 8 P 3.256316 4.869013 4.819406 3.116590 1.829075 9 C 3.627558 3.380023 3.353889 3.321975 5.141545 10 C 4.252148 4.446781 3.964024 3.222820 4.187102 11 C 4.201492 4.964734 4.897663 3.825825 3.712212 12 C 3.517550 4.390407 4.970255 4.238078 4.511224 13 C 3.092448 3.322624 4.088313 3.953738 5.301731 14 H 5.606489 7.069120 6.466414 4.478980 1.102771 15 H 5.352260 6.515403 5.764530 3.851494 1.101586 16 H 4.922585 5.980024 4.962628 2.965159 1.102387 17 H 4.485819 6.230307 6.200165 4.557554 2.904224 18 H 3.343937 4.775161 4.584947 3.161251 3.141421 19 H 3.057149 4.946019 5.482237 4.264321 3.810847 20 H 5.141606 7.006861 7.246651 5.553876 2.995470 21 H 3.985826 5.878874 6.596856 5.267764 3.832449 22 H 4.875659 6.510387 6.770664 5.216256 3.107583 23 H 3.988244 3.152661 2.909766 3.474613 5.885661 24 H 5.007722 5.058320 4.086944 3.261413 4.198278 25 H 4.959137 5.923371 5.719509 4.367821 3.308672 26 H 2.992892 3.007561 4.319376 4.545172 6.146163 27 H 3.814025 4.988785 5.834140 5.031746 4.827332 28 Mn 2.256049 3.161050 3.240080 2.222015 3.427497 6 7 8 9 10 6 C 0.000000 7 C 2.842877 0.000000 8 P 1.825795 1.827320 0.000000 9 C 5.676573 5.254554 4.325661 0.000000 10 C 5.394385 4.678010 3.793825 1.430992 0.000000 11 C 4.890641 3.524143 3.131754 2.326411 1.424331 12 C 4.874668 3.483775 3.348867 2.325941 2.304939 13 C 5.371336 4.641071 4.084585 1.421267 2.296549 14 H 2.987499 2.979941 2.456820 6.197527 5.237279 15 H 3.822454 3.132288 2.435019 4.890456 3.718450 16 H 3.053136 3.829274 2.424952 5.219941 4.336290 17 H 1.101971 3.023473 2.441787 6.612653 6.173176 18 H 1.102201 3.825001 2.426117 5.683515 5.486853 19 H 1.101062 3.024786 2.430319 5.873474 5.809371 20 H 2.956611 1.102400 2.447193 6.291039 5.629247 21 H 3.090677 1.101566 2.423532 5.364206 5.058450 22 H 3.827499 1.101502 2.441287 5.058924 4.322003 23 H 6.313798 6.230434 5.135296 1.086869 2.253305 24 H 5.807567 5.284135 4.250308 2.245519 1.089490 25 H 4.948220 3.207733 3.123184 3.378700 2.247934 26 H 5.774918 5.226357 4.740696 2.233030 3.346833 27 H 4.907371 3.111188 3.513330 3.379495 3.357181 28 Mn 3.519760 3.457776 2.255843 2.162840 2.156741 11 12 13 14 15 11 C 0.000000 12 C 1.432309 0.000000 13 C 2.319263 1.443801 0.000000 14 H 4.623227 5.346365 6.249307 0.000000 15 H 3.207149 4.263253 5.151749 1.797611 0.000000 16 H 4.215733 5.061286 5.601635 1.794014 1.785302 17 H 5.566282 5.667217 6.320646 2.633071 3.937873 18 H 5.264988 5.330350 5.583177 3.429040 4.157363 19 H 5.234301 4.909117 5.335216 3.959796 4.708332 20 H 4.502534 4.576055 5.734685 2.698591 3.391572 21 H 3.898659 3.429748 4.493117 3.993916 4.155497 22 H 3.010623 3.141621 4.484223 3.321485 2.982048 23 H 3.375736 3.377343 2.242332 6.969104 5.686696 24 H 2.238163 3.355730 3.347397 5.254016 3.623487 25 H 1.089467 2.253404 3.374381 4.078909 2.596163 26 H 3.372001 2.264389 1.088642 7.053878 6.108892 27 H 2.249595 1.089381 2.270331 5.493966 4.648707 28 Mn 2.111999 2.076745 2.099001 4.404662 3.543837 16 17 18 19 20 16 H 0.000000 17 H 3.198289 0.000000 18 H 2.955486 1.800727 0.000000 19 H 4.106393 1.795799 1.785449 0.000000 20 H 3.988110 2.720893 3.997437 3.215800 0.000000 21 H 4.710521 3.414487 4.095911 2.865194 1.795644 22 H 4.146079 4.016494 4.724982 4.075883 1.793556 23 H 5.791475 7.293203 6.153982 6.505824 7.247390 24 H 4.164384 6.504797 5.782696 6.379661 6.124531 25 H 3.985471 5.427813 5.436312 5.406184 4.033266 26 H 6.426309 6.776127 5.963849 5.545964 6.312341 27 H 5.535975 5.610914 5.545698 4.782846 4.175683 28 Mn 3.606820 4.461090 3.630204 3.765823 4.422934 21 22 23 24 25 21 H 0.000000 22 H 1.785162 0.000000 23 H 6.322739 6.103567 0.000000 24 H 5.822881 4.916048 2.708600 0.000000 25 H 3.807645 2.476820 4.393781 2.699706 0.000000 26 H 4.867832 5.187198 2.690669 4.361822 4.394940 27 H 2.814443 2.757400 4.398144 4.373034 2.710614 28 Mn 3.628568 3.612741 2.923076 2.899448 2.872996 26 27 28 26 H 0.000000 27 H 2.739577 0.000000 28 Mn 2.823507 2.817827 0.000000 Stoichiometry C8H14MnPS4 Framework group C1[X(C8H14MnPS4)] Deg. of freedom 78 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 -0.767925 -0.828205 -1.626912 2 16 0 -2.686418 -0.556866 -1.075470 3 16 0 -2.592923 -0.916698 1.116007 4 16 0 -0.620013 -1.009009 1.466599 5 6 0 2.863651 -0.760126 1.592159 6 6 0 2.106891 -2.339012 -0.641176 7 6 0 3.381418 0.167235 -1.061008 8 15 0 2.073196 -0.611698 -0.050603 9 6 0 -1.262893 2.092866 0.466299 10 6 0 -0.114288 2.170332 1.316266 11 6 0 1.054209 2.295801 0.511534 12 6 0 0.637105 2.303705 -0.858674 13 6 0 -0.800519 2.171352 -0.875360 14 1 0 3.852509 -1.243100 1.521448 15 1 0 2.977982 0.237827 2.044388 16 1 0 2.217609 -1.364306 2.250075 17 1 0 3.100566 -2.785690 -0.475564 18 1 0 1.344371 -2.925165 -0.102811 19 1 0 1.870493 -2.369942 -1.716116 20 1 0 4.318536 -0.410439 -1.002811 21 1 0 3.049401 0.211538 -2.110412 22 1 0 3.573364 1.195614 -0.716187 23 1 0 -2.293564 1.958526 0.784030 24 1 0 -0.124194 2.075911 2.401611 25 1 0 2.079815 2.372415 0.870978 26 1 0 -1.428670 2.087778 -1.760563 27 1 0 1.295221 2.378175 -1.723595 28 25 0 0.102065 0.484634 -0.011570 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5680533 0.3609883 0.3211107 Standard basis: def2TZVPP (5D, 7F) There are 818 symmetry adapted cartesian basis functions of A symmetry. There are 718 symmetry adapted basis functions of A symmetry. 718 basis functions, 1121 primitive gaussians, 818 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2173.2443778531 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 28. 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= 33930 NPrTT= 100133 LenC2= 31378 LenP2D= 68343. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 718 RedAO= T EigKep= 2.40D-05 NBF= 718 NBsUse= 718 1.00D-06 EigRej= -1.00D+00 NBFU= 718 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999893 0.007103 -0.001476 -0.012727 Ang= 1.68 deg. ExpMin= 3.93D-02 ExpMax= 2.77D+05 ExpMxC= 2.68D+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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 15759792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1623. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1630 675. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1623. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2239 143. EnCoef did 1 forward-backward iterations EnCoef did 2 forward-backward iterations Error on total polarization charges = 0.01948 SCF Done: E(RMN15L) = -3398.05708573 A.U. after 14 cycles NFock= 14 Conv=0.59D-08 -V/T= 2.0030 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 100133 LenC2= 31378 LenP2D= 68343. 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 0.001551499 0.000347496 -0.000371975 2 16 -0.001449611 -0.000401447 -0.001028168 3 16 -0.001465393 -0.000176035 0.001516701 4 16 0.002769684 0.000386882 0.002428860 5 6 -0.000323340 0.000056322 0.000003988 6 6 -0.000917536 0.000416984 -0.000259898 7 6 -0.000307321 0.000138002 -0.000171625 8 15 0.000660973 0.001873370 -0.000098278 9 6 0.002105164 0.002356712 -0.001276877 10 6 -0.000837283 0.001669036 0.002554944 11 6 -0.000478713 0.001713045 -0.000207701 12 6 -0.001546054 0.003655445 0.000840246 13 6 0.002552221 0.002877161 -0.000301940 14 1 -0.000128251 0.000082653 -0.000364178 15 1 -0.000139084 -0.000044442 -0.000114920 16 1 0.000184673 0.000095118 -0.000013565 17 1 0.000174068 0.000153924 0.000099640 18 1 0.000155232 0.000368573 -0.000150766 19 1 -0.000002156 -0.000038614 0.000285104 20 1 -0.000075134 -0.000044324 0.000152449 21 1 0.000115129 0.000084385 0.000096313 22 1 -0.000295979 -0.000104306 0.000106070 23 1 -0.000223121 0.000269488 -0.000080294 24 1 0.000138487 -0.000311774 -0.000201860 25 1 0.000042250 -0.000535677 0.000263726 26 1 0.000659853 0.000201209 -0.000296794 27 1 0.000172065 -0.000980074 0.000116217 28 25 -0.003092320 -0.014109111 -0.003525418 ------------------------------------------------------------------- Cartesian Forces: Max 0.014109111 RMS 0.001919999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002474300 RMS 0.000582219 Search for a local minimum. Step number 3 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.61D-03 DEPred=-2.08D-03 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 2.61D-01 DXNew= 8.4853D-01 7.8269D-01 Trust test= 1.25D+00 RLast= 2.61D-01 DXMaxT set to 7.83D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00880 0.00884 0.00942 0.01918 0.02578 Eigenvalues --- 0.03079 0.03121 0.03310 0.03593 0.03642 Eigenvalues --- 0.03733 0.03813 0.04237 0.04522 0.04606 Eigenvalues --- 0.04674 0.04803 0.04907 0.05110 0.05215 Eigenvalues --- 0.05339 0.05497 0.05889 0.05925 0.06021 Eigenvalues --- 0.06115 0.06155 0.06181 0.07275 0.08179 Eigenvalues --- 0.09088 0.10070 0.11272 0.11701 0.12166 Eigenvalues --- 0.12842 0.13629 0.13897 0.14264 0.14953 Eigenvalues --- 0.15520 0.15994 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16028 0.16680 Eigenvalues --- 0.17679 0.19167 0.20097 0.21047 0.24505 Eigenvalues --- 0.24613 0.24995 0.29395 0.31437 0.32481 Eigenvalues --- 0.32699 0.33437 0.33451 0.33481 0.33547 Eigenvalues --- 0.33594 0.33650 0.33707 0.33751 0.33790 Eigenvalues --- 0.34315 0.34839 0.34954 0.34981 0.35020 Eigenvalues --- 0.35073 0.35142 0.36067 RFO step: Lambda=-6.46802506D-04 EMin= 8.80253237D-03 Quartic linear search produced a step of 0.44015. Iteration 1 RMS(Cart)= 0.01327149 RMS(Int)= 0.00043919 Iteration 2 RMS(Cart)= 0.00032543 RMS(Int)= 0.00032101 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00032101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.80691 0.00152 0.00938 0.00318 0.01242 3.81933 R2 4.26331 -0.00029 -0.00239 -0.00591 -0.00826 4.25506 R3 4.20046 0.00189 0.02168 0.00614 0.02786 4.22833 R4 3.79068 0.00143 -0.00044 0.00417 0.00387 3.79455 R5 4.19900 0.00058 -0.02319 0.01014 -0.01314 4.18586 R6 3.45645 -0.00063 0.00144 -0.00267 -0.00124 3.45521 R7 2.08393 -0.00013 -0.00062 0.00024 -0.00039 2.08355 R8 2.08170 -0.00011 0.00090 -0.00096 -0.00006 2.08164 R9 2.08321 -0.00018 0.00071 -0.00107 -0.00036 2.08285 R10 3.45025 -0.00079 0.00204 -0.00376 -0.00173 3.44853 R11 2.08242 0.00009 -0.00101 0.00122 0.00021 2.08263 R12 2.08286 -0.00036 0.00127 -0.00186 -0.00059 2.08226 R13 2.08071 -0.00028 0.00111 -0.00172 -0.00061 2.08009 R14 3.45313 -0.00050 0.00097 -0.00207 -0.00110 3.45203 R15 2.08323 -0.00003 -0.00057 0.00053 -0.00004 2.08319 R16 2.08166 -0.00012 0.00053 -0.00077 -0.00024 2.08141 R17 2.08154 -0.00014 0.00118 -0.00122 -0.00004 2.08150 R18 4.26293 -0.00247 0.00281 -0.01119 -0.00838 4.25454 R19 2.70418 -0.00041 -0.00447 0.00140 -0.00323 2.70095 R20 2.68580 0.00072 -0.00107 0.00046 -0.00082 2.68499 R21 2.05388 0.00018 -0.00165 0.00185 0.00020 2.05409 R22 4.08717 0.00151 0.03683 0.01312 0.05008 4.13725 R23 2.69160 -0.00002 -0.00141 0.00227 0.00045 2.69205 R24 2.05884 -0.00017 0.00123 -0.00142 -0.00019 2.05865 R25 4.07565 0.00186 0.03653 0.00934 0.04614 4.12179 R26 2.70667 0.00001 -0.00416 0.00054 -0.00430 2.70237 R27 2.05879 0.00015 -0.00012 0.00060 0.00048 2.05927 R28 3.99110 0.00097 0.02645 0.00415 0.03087 4.02197 R29 2.72839 -0.00234 0.00094 -0.00612 -0.00450 2.72388 R30 2.05863 -0.00000 0.00062 -0.00037 0.00026 2.05889 R31 3.92448 0.00185 0.01576 0.01556 0.03138 3.95586 R32 2.05724 -0.00014 -0.00024 -0.00035 -0.00059 2.05664 R33 3.96654 0.00242 0.01552 0.02286 0.03816 4.00469 A1 1.66380 0.00027 -0.01396 0.00907 -0.00492 1.65888 A2 1.78034 0.00016 -0.00041 0.00627 0.00539 1.78573 A3 1.79377 -0.00047 0.00393 -0.00219 0.00186 1.79564 A4 1.74407 0.00029 -0.01149 0.00152 -0.01038 1.73369 A5 1.94494 -0.00055 -0.00027 -0.00233 -0.00260 1.94233 A6 1.91776 -0.00012 -0.00019 -0.00194 -0.00213 1.91563 A7 1.90417 0.00030 0.00094 0.00219 0.00313 1.90729 A8 1.90712 0.00028 0.00038 0.00076 0.00114 1.90826 A9 1.90047 0.00014 0.00052 0.00045 0.00097 1.90145 A10 1.88843 -0.00003 -0.00142 0.00099 -0.00042 1.88801 A11 1.92998 -0.00030 0.00230 -0.00039 0.00191 1.93189 A12 1.90960 -0.00026 0.00038 -0.00326 -0.00288 1.90672 A13 1.91601 0.00015 0.00013 0.00053 0.00065 1.91666 A14 1.91225 0.00027 -0.00108 0.00170 0.00062 1.91287 A15 1.90597 0.00012 0.00066 0.00036 0.00102 1.90699 A16 1.88955 0.00003 -0.00249 0.00110 -0.00139 1.88817 A17 1.93481 -0.00017 0.00048 0.00067 0.00114 1.93594 A18 1.90511 0.00028 0.00161 0.00137 0.00298 1.90809 A19 1.92797 -0.00045 -0.00228 -0.00375 -0.00603 1.92195 A20 1.90454 0.00005 0.00085 0.00081 0.00165 1.90619 A21 1.90135 0.00025 0.00080 0.00028 0.00107 1.90243 A22 1.88935 0.00005 -0.00147 0.00066 -0.00080 1.88855 A23 1.77804 0.00018 -0.00039 0.00061 0.00026 1.77830 A24 1.79447 -0.00013 -0.00347 -0.00070 -0.00417 1.79031 A25 1.98397 0.00025 0.00554 0.00150 0.00704 1.99101 A26 1.78361 0.00043 0.00330 0.00048 0.00377 1.78738 A27 2.07317 -0.00051 -0.00511 -0.00099 -0.00610 2.06707 A28 2.01304 -0.00014 -0.00004 -0.00083 -0.00086 2.01218 A29 1.87191 0.00053 0.00060 0.00153 0.00209 1.87400 A30 2.20708 -0.00077 -0.00154 -0.00161 -0.00338 2.20370 A31 2.20346 0.00025 0.00121 0.00025 0.00164 2.20509 A32 2.17870 -0.00034 0.00650 0.00017 0.00686 2.18556 A33 1.90464 -0.00091 0.00089 -0.00382 -0.00295 1.90168 A34 2.18918 0.00071 0.00039 0.00373 0.00451 2.19369 A35 2.18699 0.00019 -0.00145 0.00005 -0.00178 2.18521 A36 2.14898 -0.00040 -0.00513 -0.00313 -0.00809 2.14089 A37 1.87766 0.00025 -0.00039 0.00119 0.00117 1.87883 A38 2.20444 -0.00039 0.00103 -0.00122 0.00005 2.20450 A39 2.20108 0.00014 -0.00063 0.00003 -0.00122 2.19986 A40 2.17295 -0.00078 -0.00288 -0.00751 -0.01029 2.16266 A41 1.87603 0.00045 0.00068 0.00060 0.00100 1.87703 A42 2.19443 0.00001 -0.00106 0.00002 -0.00104 2.19338 A43 2.21258 -0.00047 0.00032 -0.00075 -0.00026 2.21232 A44 2.14049 -0.00064 -0.01112 -0.00807 -0.01915 2.12134 A45 1.89451 -0.00032 -0.00175 0.00051 -0.00135 1.89315 A46 2.18417 0.00031 0.00184 0.00227 0.00376 2.18792 A47 2.20306 0.00002 0.00067 -0.00280 -0.00187 2.20118 A48 2.11887 -0.00009 -0.00264 0.00162 -0.00109 2.11778 A49 1.53062 0.00032 0.01761 0.00394 0.02179 1.55240 A50 1.61256 -0.00003 0.00030 0.00278 0.00316 1.61572 A51 1.92573 0.00059 0.00418 0.00067 0.00451 1.93025 A52 2.60014 0.00016 -0.00293 -0.00131 -0.00450 2.59564 A53 2.58720 0.00033 -0.00581 0.00585 0.00009 2.58730 A54 1.89337 0.00058 -0.00107 0.00728 0.00637 1.89974 A55 1.57794 0.00085 0.00072 0.00739 0.00802 1.58596 A56 1.53956 -0.00009 -0.00297 0.00067 -0.00311 1.53646 A57 1.71911 0.00043 0.00417 0.00488 0.00973 1.72884 A58 1.65412 -0.00044 -0.00355 -0.00547 -0.00860 1.64552 A59 2.16300 -0.00066 -0.01205 -0.00972 -0.02199 2.14101 A60 2.80495 -0.00092 -0.01329 -0.00802 -0.02163 2.78333 A61 2.31067 0.00070 0.00382 0.00806 0.01241 2.32307 A62 2.73039 -0.00067 -0.00636 -0.00524 -0.01184 2.71855 A63 2.06935 -0.00011 0.00218 -0.00135 0.00064 2.07000 A64 1.59793 0.00015 0.00402 -0.00385 -0.00015 1.59778 A65 1.76555 0.00031 0.00141 -0.00476 -0.00420 1.76135 A66 2.43281 -0.00063 -0.00079 -0.00901 -0.01049 2.42232 A67 1.15068 -0.00092 -0.01146 -0.00370 -0.01494 1.13573 A68 1.16081 -0.00109 -0.00978 -0.00582 -0.01523 1.14557 A69 1.15093 -0.00049 -0.01033 -0.00275 -0.01291 1.13801 A70 1.13972 -0.00036 -0.00959 -0.00390 -0.01329 1.12643 A71 1.16654 -0.00091 -0.00753 -0.00553 -0.01295 1.15359 D1 -0.84384 0.00050 0.00682 0.01847 0.02508 -0.81875 D2 1.15999 -0.00039 0.00623 -0.01453 -0.00747 1.15252 D3 2.69782 -0.00046 0.00399 -0.01381 -0.00971 2.68811 D4 -0.55411 -0.00097 -0.00451 -0.02120 -0.02612 -0.58023 D5 -0.50572 -0.00009 -0.01618 -0.01031 -0.02633 -0.53205 D6 -1.89520 -0.00014 0.01094 -0.01525 -0.00482 -1.90003 D7 -1.79461 -0.00007 0.00547 -0.01703 -0.01228 -1.80689 D8 -1.15105 -0.00103 0.00327 -0.02214 -0.01939 -1.17044 D9 0.16471 -0.00053 0.00143 -0.02080 -0.01927 0.14543 D10 0.60680 0.00010 -0.00236 0.00985 0.00712 0.61392 D11 -1.07213 -0.00015 -0.00612 0.00041 -0.00591 -1.07804 D12 -2.68601 -0.00011 -0.00606 -0.00222 -0.00842 -2.69443 D13 0.85161 0.00049 0.00038 0.00172 0.00227 0.85388 D14 1.52863 0.00001 -0.00794 -0.00086 -0.00879 1.51984 D15 2.01469 -0.00025 -0.00916 0.00174 -0.00676 2.00792 D16 1.50638 0.00058 0.02341 0.02473 0.04624 1.55263 D17 0.47165 0.00125 0.01048 0.01351 0.02467 0.49631 D18 0.95408 0.00034 0.00345 0.00408 0.00753 0.96161 D19 -0.88925 -0.00013 0.00103 0.00359 0.00462 -0.88464 D20 -3.07750 -0.00001 0.00022 0.00422 0.00445 -3.07305 D21 3.07054 0.00024 0.00363 0.00218 0.00581 3.07635 D22 1.22721 -0.00023 0.00121 0.00169 0.00290 1.23010 D23 -0.96104 -0.00011 0.00040 0.00232 0.00273 -0.95831 D24 -1.14497 0.00031 0.00236 0.00355 0.00590 -1.13907 D25 -2.98831 -0.00016 -0.00006 0.00306 0.00299 -2.98531 D26 1.10663 -0.00004 -0.00088 0.00369 0.00283 1.10946 D27 -0.81270 0.00007 0.00237 0.00287 0.00525 -0.80745 D28 1.03911 0.00010 -0.00048 0.00244 0.00196 1.04108 D29 -3.00672 -0.00007 -0.00127 0.00104 -0.00023 -3.00695 D30 1.29509 0.00005 0.00273 0.00263 0.00537 1.30045 D31 -3.13628 0.00008 -0.00012 0.00220 0.00208 -3.13420 D32 -0.89893 -0.00010 -0.00090 0.00080 -0.00011 -0.89904 D33 -2.91684 0.00002 0.00000 0.00232 0.00233 -2.91450 D34 -1.06502 0.00005 -0.00285 0.00189 -0.00095 -1.06598 D35 1.17233 -0.00013 -0.00363 0.00050 -0.00314 1.16919 D36 0.94154 -0.00005 -0.00494 -0.00350 -0.00845 0.93309 D37 -0.89751 -0.00033 -0.00453 -0.00410 -0.00864 -0.90614 D38 3.11075 0.00008 -0.00052 -0.00262 -0.00314 3.10760 D39 3.03991 0.00009 -0.00256 -0.00120 -0.00376 3.03615 D40 1.20086 -0.00020 -0.00215 -0.00179 -0.00394 1.19691 D41 -1.07408 0.00022 0.00186 -0.00032 0.00155 -1.07253 D42 -1.16782 0.00005 -0.00474 -0.00180 -0.00654 -1.17436 D43 -3.00687 -0.00024 -0.00433 -0.00239 -0.00672 -3.01359 D44 1.00138 0.00018 -0.00032 -0.00091 -0.00123 1.00015 D45 -2.52346 0.00016 -0.00711 0.00127 -0.00589 -2.52935 D46 -0.99421 0.00048 0.01038 0.00515 0.01569 -0.97852 D47 0.87942 0.00092 0.00966 0.01583 0.02521 0.90463 D48 0.65446 -0.00007 0.00478 -0.00073 0.00421 0.65868 D49 1.16834 -0.00018 -0.00176 -0.00449 -0.00635 1.16200 D50 1.85088 -0.00046 -0.00624 -0.00627 -0.01263 1.83825 D51 2.12916 -0.00105 -0.00848 -0.01237 -0.02057 2.10860 D52 -0.43230 0.00022 -0.00690 0.00264 -0.00432 -0.43662 D53 1.09695 0.00054 0.01060 0.00652 0.01725 1.11421 D54 2.97058 0.00098 0.00988 0.01720 0.02678 2.99735 D55 2.74563 -0.00001 0.00499 0.00064 0.00578 2.75140 D56 -3.02368 -0.00012 -0.00155 -0.00312 -0.00478 -3.02846 D57 -2.34114 -0.00040 -0.00602 -0.00491 -0.01107 -2.35221 D58 -2.06286 -0.00099 -0.00827 -0.01100 -0.01900 -2.08186 D59 1.69331 0.00025 -0.00673 0.00166 -0.00512 1.68819 D60 -3.06062 0.00057 0.01077 0.00555 0.01646 -3.04416 D61 -1.18700 0.00101 0.01004 0.01623 0.02598 -1.16102 D62 -1.41195 0.00002 0.00516 -0.00033 0.00498 -1.40697 D63 -0.89807 -0.00010 -0.00138 -0.00409 -0.00558 -0.90365 D64 -0.21553 -0.00038 -0.00586 -0.00588 -0.01186 -0.22740 D65 0.06275 -0.00096 -0.00810 -0.01197 -0.01980 0.04295 D66 -0.00018 0.00003 0.00546 -0.00280 0.00273 0.00255 D67 -3.07080 0.00010 0.00808 -0.00206 0.00610 -3.06470 D68 3.10214 0.00017 0.01174 0.00172 0.01344 3.11558 D69 0.03151 0.00024 0.01437 0.00245 0.01681 0.04832 D70 -0.00435 -0.00009 -0.00732 0.00252 -0.00474 -0.00909 D71 3.08225 0.00003 0.00431 0.00202 0.00635 3.08860 D72 -3.10677 -0.00020 -0.01348 -0.00192 -0.01532 -3.12208 D73 -0.02016 -0.00008 -0.00186 -0.00242 -0.00423 -0.02439 D74 0.98303 0.00001 0.00848 -0.00686 0.00158 0.98462 D75 -0.59983 -0.00059 -0.01253 -0.01303 -0.02636 -0.62618 D76 -2.43742 -0.00087 -0.00983 -0.02249 -0.03223 -2.46965 D77 -2.75466 0.00022 0.00106 -0.00062 0.00061 -2.75405 D78 2.76290 0.00014 0.00306 -0.00057 0.00272 2.76562 D79 0.00464 0.00005 -0.00148 0.00197 0.00036 0.00500 D80 -3.13737 0.00013 -0.00479 0.00382 -0.00099 -3.13836 D81 3.07538 0.00000 -0.00402 0.00142 -0.00268 3.07270 D82 -0.06663 0.00009 -0.00733 0.00327 -0.00403 -0.07066 D83 2.02925 -0.00045 0.01946 -0.01080 0.00835 2.03759 D84 0.39776 -0.00037 -0.00863 -0.00910 -0.01878 0.37898 D85 -1.18283 -0.00002 -0.00352 -0.00677 -0.01059 -1.19342 D86 -2.75188 -0.00019 0.00127 -0.00004 0.00193 -2.74995 D87 2.75275 0.00080 0.00065 0.00461 0.00556 2.75831 D88 -0.00723 -0.00011 -0.00301 -0.00040 -0.00327 -0.01049 D89 -3.13114 0.00027 0.00213 0.00743 0.00963 -3.12151 D90 3.13478 -0.00019 0.00030 -0.00224 -0.00192 3.13286 D91 0.01087 0.00018 0.00544 0.00559 0.01097 0.02185 D92 -1.94502 -0.00034 -0.00574 -0.00586 -0.01131 -1.95632 D93 1.30068 -0.00008 -0.00073 -0.00739 -0.00959 1.29109 D94 -0.25072 -0.00007 0.00022 -0.00548 -0.00549 -0.25621 D95 2.76581 0.00015 0.00239 0.00140 0.00409 2.76989 D96 -2.77322 0.00031 -0.00017 -0.00023 0.00000 -2.77321 D97 0.00721 0.00012 0.00645 -0.00134 0.00498 0.01220 D98 -3.07864 -0.00001 -0.00539 -0.00103 -0.00644 -3.08508 D99 3.13089 -0.00025 0.00124 -0.00927 -0.00811 3.12278 D100 0.04504 -0.00039 -0.01061 -0.00896 -0.01953 0.02551 D101 -0.94666 -0.00004 -0.00068 -0.00371 -0.00469 -0.95135 D102 2.79218 -0.00068 -0.03206 -0.02814 -0.05906 2.73311 D103 0.73517 0.00018 -0.00010 -0.00069 -0.00130 0.73387 D104 -2.77455 -0.00023 -0.00337 -0.00048 -0.00384 -2.77839 D105 2.76790 -0.00007 0.00168 -0.00025 0.00124 2.76913 D106 0.03068 -0.00032 0.00275 -0.00900 -0.00619 0.02449 D107 -1.49223 -0.00150 -0.02144 -0.02080 -0.04307 -1.53530 D108 1.67402 0.00058 0.00398 0.00310 0.00687 1.68089 D109 -2.76272 0.00011 -0.00298 -0.00186 -0.00459 -2.76732 D110 2.77399 0.00015 0.00088 -0.00287 -0.00177 2.77222 Item Value Threshold Converged? Maximum Force 0.002474 0.000450 NO RMS Force 0.000582 0.000300 NO Maximum Displacement 0.070340 0.001800 NO RMS Displacement 0.013436 0.001200 NO Predicted change in Energy=-5.548579D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.842981 -0.710004 -1.656365 2 16 0 -2.728208 -0.259636 -1.083706 3 16 0 -2.658623 -0.630981 1.121701 4 16 0 -0.705000 -0.947689 1.460936 5 6 0 2.768453 -1.083256 1.570269 6 6 0 1.842642 -2.531471 -0.686655 7 6 0 3.378429 -0.164658 -1.060093 8 15 0 1.994444 -0.822266 -0.065554 9 6 0 -1.032844 2.240914 0.485469 10 6 0 0.103813 2.169782 1.349064 11 6 0 1.287822 2.172796 0.556906 12 6 0 0.891555 2.253213 -0.814773 13 6 0 -0.549092 2.284788 -0.849757 14 1 0 3.703631 -1.660740 1.483056 15 1 0 2.983062 -0.110339 2.040159 16 1 0 2.068234 -1.632228 2.220773 17 1 0 2.781007 -3.087652 -0.529442 18 1 0 1.019501 -3.038348 -0.157818 19 1 0 1.604015 -2.518245 -1.761135 20 1 0 4.253310 -0.833301 -1.007776 21 1 0 3.058963 -0.067091 -2.109658 22 1 0 3.667347 0.833268 -0.694122 23 1 0 -2.075395 2.233208 0.792953 24 1 0 0.073035 2.055476 2.432002 25 1 0 2.311729 2.124481 0.926729 26 1 0 -1.169016 2.294948 -1.744213 27 1 0 1.564782 2.257327 -1.671391 28 25 0 0.149638 0.467237 -0.013539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.021101 0.000000 3 S 3.319707 2.237534 0.000000 4 S 3.129392 3.322949 2.007991 0.000000 5 C 4.857257 6.159157 5.464332 3.477816 0.000000 6 C 3.386835 5.119722 5.209933 3.689308 2.836927 7 C 4.298051 6.107421 6.436123 4.862419 2.852140 8 P 3.254883 4.863808 4.805954 3.103691 1.828421 9 C 3.651222 3.404309 3.360913 3.350554 5.164955 10 C 4.268746 4.454299 3.940434 3.222626 4.210878 11 C 4.213007 4.973613 4.873868 3.811304 3.717667 12 C 3.535187 4.414682 4.967119 4.239530 4.510344 13 C 3.115408 3.358180 4.103472 3.976496 5.310966 14 H 5.606384 7.065402 6.455173 4.465978 1.102566 15 H 5.353737 6.511484 5.739620 3.826023 1.101554 16 H 4.935370 5.984100 4.955162 2.955803 1.102194 17 H 4.478444 6.217422 6.192825 4.548988 2.902852 18 H 3.337014 4.756451 4.578338 3.156758 3.141259 19 H 3.044421 4.932381 5.481112 4.263793 3.809640 20 H 5.138877 7.005459 7.235360 5.540078 2.985565 21 H 3.980450 5.880562 6.591696 5.262320 3.828688 22 H 4.863194 6.499949 6.742339 5.189749 3.099765 23 H 4.022499 3.187834 2.941396 3.527363 5.921657 24 H 5.020131 5.056373 4.049184 3.250740 4.226051 25 H 4.965771 5.926789 5.686386 4.338693 3.303380 26 H 3.023864 3.064841 4.358148 4.582901 6.156437 27 H 3.821336 5.011012 5.829309 5.023496 4.807981 28 Mn 2.251681 3.155249 3.221984 2.215062 3.430842 6 7 8 9 10 6 C 0.000000 7 C 2.846033 0.000000 8 P 1.824882 1.826738 0.000000 9 C 5.693677 5.256887 4.341793 0.000000 10 C 5.410125 4.687937 3.811558 1.429281 0.000000 11 C 4.897387 3.528316 3.139612 2.322764 1.424570 12 C 4.879978 3.477186 3.352053 2.322518 2.304276 13 C 5.379902 4.633513 4.091251 1.420834 2.296590 14 H 2.988159 2.968439 2.454089 6.217096 5.258283 15 H 3.820727 3.125833 2.432742 4.906420 3.737197 16 H 3.051666 3.825501 2.426680 5.256348 4.367391 17 H 1.102081 3.030248 2.442509 6.630922 6.191669 18 H 1.101887 3.825799 2.422819 5.700574 5.498527 19 H 1.100739 3.029748 2.429768 5.886412 5.822502 20 H 2.966180 1.102379 2.447526 6.294760 5.638397 21 H 3.094761 1.101437 2.425253 5.366979 5.069445 22 H 3.827672 1.101483 2.436082 5.046256 4.319682 23 H 6.343692 6.239209 5.161060 1.086977 2.249940 24 H 5.822166 5.296164 4.267435 2.246408 1.089389 25 H 4.949842 3.213327 3.125478 3.375564 2.248402 26 H 5.786436 5.215068 4.747883 2.234490 3.347256 27 H 4.896887 3.086909 3.499602 3.376385 3.356373 28 Mn 3.508789 3.452486 2.251407 2.189338 2.181157 11 12 13 14 15 11 C 0.000000 12 C 1.430035 0.000000 13 C 2.316354 1.441417 0.000000 14 H 4.624920 5.339178 6.252588 0.000000 15 H 3.207271 4.255752 5.154063 1.798146 0.000000 16 H 4.225601 5.069100 5.623306 1.794314 1.784847 17 H 5.575130 5.672414 6.328924 2.633906 3.938029 18 H 5.266769 5.333721 5.592409 3.434360 4.154506 19 H 5.242057 4.916300 5.341873 3.958342 4.706338 20 H 4.503218 4.567846 5.728046 2.681613 3.380254 21 H 3.906994 3.429023 4.487399 3.982826 4.150737 22 H 3.003589 3.120228 4.462005 3.310815 2.972362 23 H 3.372031 3.374607 2.242935 7.002586 5.712768 24 H 2.237288 3.354196 3.348070 5.281287 3.648638 25 H 1.089720 2.250844 3.371335 4.071215 2.585505 26 H 3.368401 2.260874 1.088329 7.057296 6.111189 27 H 2.247034 1.089516 2.268105 5.465936 4.625253 28 Mn 2.128333 2.093353 2.119192 4.404424 3.546768 16 17 18 19 20 16 H 0.000000 17 H 3.192177 0.000000 18 H 2.955455 1.800955 0.000000 19 H 4.105620 1.796274 1.784037 0.000000 20 H 3.979494 2.734700 4.005270 3.228831 0.000000 21 H 4.709972 3.420253 4.098470 2.871671 1.796576 22 H 4.139136 4.023224 4.721030 4.077805 1.794208 23 H 5.843794 7.324270 6.186408 6.529757 7.259381 24 H 4.198166 6.523422 5.792237 6.391027 6.136107 25 H 3.980792 5.432034 5.431473 5.411134 4.032434 26 H 6.451637 6.786069 5.979156 5.554891 6.303166 27 H 5.525491 5.599291 5.534656 4.776576 4.149765 28 Mn 3.616756 4.452808 3.614776 3.752653 4.418148 21 22 23 24 25 21 H 0.000000 22 H 1.784522 0.000000 23 H 6.330732 6.095105 0.000000 24 H 5.835045 4.917879 2.708103 0.000000 25 H 3.818507 2.476306 4.390509 2.698585 0.000000 26 H 4.856809 5.160388 2.694911 4.363578 4.390738 27 H 2.797781 2.720988 4.395960 4.370800 2.706623 28 Mn 3.625382 3.601590 2.952940 2.917027 2.881875 26 27 28 26 H 0.000000 27 H 2.735027 0.000000 28 Mn 2.841585 2.820555 0.000000 Stoichiometry C8H14MnPS4 Framework group C1[X(C8H14MnPS4)] Deg. of freedom 78 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 -0.759594 -0.842674 -1.638469 2 16 0 -2.684053 -0.591126 -1.074528 3 16 0 -2.577986 -0.905998 1.138200 4 16 0 -0.601975 -0.997980 1.483090 5 6 0 2.865021 -0.747101 1.593554 6 6 0 2.108810 -2.335838 -0.631803 7 6 0 3.374768 0.177599 -1.055934 8 15 0 2.069958 -0.607621 -0.047038 9 6 0 -1.277827 2.113720 0.440615 10 6 0 -0.141855 2.186651 1.304961 11 6 0 1.036050 2.303616 0.512334 12 6 0 0.635858 2.310911 -0.860544 13 6 0 -0.799410 2.182578 -0.895478 14 1 0 3.858364 -1.219572 1.518105 15 1 0 2.970109 0.253234 2.042672 16 1 0 2.228449 -1.356166 2.255860 17 1 0 3.102519 -2.781642 -0.463333 18 1 0 1.345645 -2.919201 -0.091967 19 1 0 1.872161 -2.371655 -1.706205 20 1 0 4.317983 -0.389169 -0.989928 21 1 0 3.048423 0.217192 -2.107169 22 1 0 3.551143 1.208796 -0.711277 23 1 0 -2.313728 1.997495 0.748707 24 1 0 -0.161830 2.092478 2.390088 25 1 0 2.058353 2.376380 0.882591 26 1 0 -1.415020 2.105430 -1.789643 27 1 0 1.306099 2.371248 -1.717388 28 25 0 0.094047 0.471245 -0.021379 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5637437 0.3612583 0.3215016 Standard basis: def2TZVPP (5D, 7F) There are 818 symmetry adapted cartesian basis functions of A symmetry. There are 718 symmetry adapted basis functions of A symmetry. 718 basis functions, 1121 primitive gaussians, 818 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2170.5162136528 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 28. 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= 33930 NPrTT= 100133 LenC2= 31375 LenP2D= 68335. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 718 RedAO= T EigKep= 2.39D-05 NBF= 718 NBsUse= 718 1.00D-06 EigRej= -1.00D+00 NBFU= 718 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999992 0.003438 -0.000055 -0.002013 Ang= 0.46 deg. ExpMin= 3.93D-02 ExpMax= 2.77D+05 ExpMxC= 2.68D+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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 15759792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1934. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1403 88. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1118. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 1004 489. EnCoef did 3 forward-backward iterations EnCoef did 2 forward-backward iterations Error on total polarization charges = 0.01948 SCF Done: E(RMN15L) = -3398.05782339 A.U. after 13 cycles NFock= 13 Conv=0.82D-08 -V/T= 2.0030 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 100133 LenC2= 31375 LenP2D= 68335. 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 -0.000669103 0.000099574 0.001785452 2 16 0.000714062 -0.000412053 0.000078209 3 16 -0.001086186 0.000234347 -0.000287120 4 16 0.001372315 -0.000698569 0.001556879 5 6 -0.000565520 0.000351065 0.000219789 6 6 -0.000628875 0.000157477 -0.000239339 7 6 -0.000293721 0.000318817 -0.000146432 8 15 0.000505997 0.001650836 -0.000880925 9 6 0.000984669 0.001246874 -0.001193135 10 6 -0.000201178 -0.001115500 0.001401940 11 6 0.000135792 -0.000095265 0.000356561 12 6 -0.000970364 0.000975624 -0.000413844 13 6 0.002017115 0.001675902 -0.000001525 14 1 -0.000070164 0.000057689 -0.000249536 15 1 0.000041081 -0.000089603 -0.000003159 16 1 0.000140887 0.000009884 -0.000043425 17 1 0.000100831 0.000198463 0.000060407 18 1 0.000066722 0.000145319 -0.000018409 19 1 0.000090492 -0.000023735 0.000104276 20 1 -0.000088179 -0.000013229 0.000098651 21 1 0.000051495 -0.000005652 0.000075617 22 1 0.000061515 -0.000068271 0.000034762 23 1 -0.000253603 -0.000302566 -0.000377480 24 1 -0.000220418 0.000109888 -0.000139172 25 1 -0.000111302 -0.000473360 0.000296557 26 1 0.000229350 -0.000041647 -0.000371932 27 1 -0.000008237 -0.000386154 0.000058253 28 25 -0.001345473 -0.003506154 -0.001761920 ------------------------------------------------------------------- Cartesian Forces: Max 0.003506154 RMS 0.000772799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001996524 RMS 0.000350076 Search for a local minimum. Step number 4 out of a maximum of 168 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 2 3 4 DE= -7.38D-04 DEPred=-5.55D-04 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 1.86D-01 DXNew= 1.3163D+00 5.5760D-01 Trust test= 1.33D+00 RLast= 1.86D-01 DXMaxT set to 7.83D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00880 0.00883 0.00942 0.01778 0.01932 Eigenvalues --- 0.03074 0.03112 0.03317 0.03591 0.03632 Eigenvalues --- 0.03713 0.03824 0.04236 0.04538 0.04681 Eigenvalues --- 0.04700 0.04851 0.04917 0.05108 0.05200 Eigenvalues --- 0.05207 0.05549 0.05906 0.05936 0.06008 Eigenvalues --- 0.06118 0.06152 0.06195 0.07791 0.08174 Eigenvalues --- 0.09129 0.10076 0.11648 0.11791 0.12461 Eigenvalues --- 0.12883 0.13883 0.14145 0.14225 0.15267 Eigenvalues --- 0.15429 0.15995 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16017 0.16026 0.16639 Eigenvalues --- 0.17654 0.19177 0.19913 0.21080 0.24506 Eigenvalues --- 0.24597 0.24946 0.29524 0.31457 0.32609 Eigenvalues --- 0.32822 0.33437 0.33451 0.33481 0.33547 Eigenvalues --- 0.33594 0.33651 0.33708 0.33751 0.33790 Eigenvalues --- 0.34659 0.34840 0.34973 0.34982 0.35023 Eigenvalues --- 0.35082 0.35125 0.35689 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-3.85276535D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.57943 -0.57943 Iteration 1 RMS(Cart)= 0.01156112 RMS(Int)= 0.00023889 Iteration 2 RMS(Cart)= 0.00017395 RMS(Int)= 0.00019089 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00019089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.81933 -0.00059 0.00720 -0.00433 0.00277 3.82210 R2 4.25506 -0.00107 -0.00478 -0.01185 -0.01663 4.23843 R3 4.22833 -0.00017 0.01615 -0.00518 0.01101 4.23934 R4 3.79455 0.00092 0.00224 0.00155 0.00390 3.79845 R5 4.18586 0.00112 -0.00761 0.00977 0.00210 4.18796 R6 3.45521 -0.00030 -0.00072 -0.00023 -0.00095 3.45427 R7 2.08355 -0.00007 -0.00022 -0.00010 -0.00032 2.08322 R8 2.08164 -0.00007 -0.00004 -0.00007 -0.00010 2.08153 R9 2.08285 -0.00012 -0.00021 -0.00018 -0.00040 2.08245 R10 3.44853 -0.00039 -0.00100 -0.00032 -0.00132 3.44721 R11 2.08263 -0.00000 0.00012 -0.00019 -0.00007 2.08256 R12 2.08226 -0.00013 -0.00034 0.00011 -0.00023 2.08203 R13 2.08009 -0.00012 -0.00035 -0.00001 -0.00037 2.07973 R14 3.45203 -0.00015 -0.00064 0.00029 -0.00034 3.45169 R15 2.08319 -0.00006 -0.00002 -0.00021 -0.00023 2.08296 R16 2.08141 -0.00009 -0.00014 -0.00014 -0.00028 2.08113 R17 2.08150 -0.00003 -0.00002 0.00013 0.00011 2.08161 R18 4.25454 -0.00200 -0.00486 -0.00942 -0.01427 4.24027 R19 2.70095 0.00018 -0.00187 0.00139 -0.00044 2.70051 R20 2.68499 0.00054 -0.00047 -0.00012 -0.00080 2.68418 R21 2.05409 0.00014 0.00012 0.00020 0.00031 2.05440 R22 4.13725 0.00006 0.02902 -0.00346 0.02560 4.16285 R23 2.69205 0.00008 0.00026 0.00140 0.00162 2.69367 R24 2.05865 -0.00015 -0.00011 -0.00025 -0.00036 2.05829 R25 4.12179 -0.00028 0.02673 -0.01175 0.01505 4.13684 R26 2.70237 0.00064 -0.00249 0.00272 -0.00006 2.70232 R27 2.05927 0.00002 0.00028 -0.00017 0.00011 2.05938 R28 4.02197 -0.00048 0.01789 -0.00931 0.00862 4.03058 R29 2.72388 -0.00137 -0.00261 -0.00213 -0.00438 2.71950 R30 2.05889 -0.00005 0.00015 -0.00017 -0.00003 2.05886 R31 3.95586 0.00052 0.01819 -0.00237 0.01583 3.97169 R32 2.05664 0.00018 -0.00034 0.00088 0.00054 2.05718 R33 4.00469 0.00100 0.02211 0.00358 0.02561 4.03031 A1 1.65888 0.00022 -0.00285 -0.00170 -0.00464 1.65424 A2 1.78573 0.00039 0.00312 -0.00011 0.00267 1.78840 A3 1.79564 -0.00040 0.00108 -0.00206 -0.00086 1.79478 A4 1.73369 -0.00009 -0.00602 -0.00210 -0.00835 1.72534 A5 1.94233 -0.00043 -0.00151 -0.00217 -0.00368 1.93865 A6 1.91563 0.00014 -0.00124 0.00177 0.00053 1.91616 A7 1.90729 0.00017 0.00181 0.00059 0.00241 1.90970 A8 1.90826 0.00008 0.00066 -0.00058 0.00008 1.90834 A9 1.90145 0.00009 0.00056 -0.00015 0.00042 1.90187 A10 1.88801 -0.00004 -0.00025 0.00060 0.00036 1.88837 A11 1.93189 -0.00034 0.00111 -0.00208 -0.00097 1.93092 A12 1.90672 -0.00008 -0.00167 0.00043 -0.00124 1.90548 A13 1.91666 0.00011 0.00038 0.00054 0.00092 1.91758 A14 1.91287 0.00019 0.00036 0.00043 0.00079 1.91366 A15 1.90699 0.00008 0.00059 -0.00023 0.00036 1.90735 A16 1.88817 0.00005 -0.00080 0.00099 0.00018 1.88835 A17 1.93594 -0.00020 0.00066 -0.00141 -0.00076 1.93519 A18 1.90809 0.00008 0.00173 -0.00001 0.00172 1.90981 A19 1.92195 0.00004 -0.00349 0.00198 -0.00151 1.92044 A20 1.90619 0.00005 0.00096 -0.00015 0.00080 1.90699 A21 1.90243 0.00002 0.00062 -0.00099 -0.00037 1.90205 A22 1.88855 0.00000 -0.00047 0.00062 0.00015 1.88870 A23 1.77830 0.00020 0.00015 0.00160 0.00176 1.78007 A24 1.79031 0.00007 -0.00241 0.00123 -0.00119 1.78912 A25 1.99101 -0.00012 0.00408 -0.00244 0.00164 1.99265 A26 1.78738 0.00014 0.00219 0.00054 0.00272 1.79010 A27 2.06707 -0.00016 -0.00353 0.00008 -0.00345 2.06361 A28 2.01218 -0.00006 -0.00050 -0.00046 -0.00095 2.01123 A29 1.87400 0.00014 0.00121 0.00018 0.00140 1.87540 A30 2.20370 -0.00038 -0.00196 0.00068 -0.00139 2.20231 A31 2.20509 0.00024 0.00095 -0.00103 -0.00002 2.20508 A32 2.18556 -0.00017 0.00398 -0.00373 0.00032 2.18589 A33 1.90168 -0.00040 -0.00171 -0.00077 -0.00255 1.89913 A34 2.19369 0.00045 0.00261 0.00006 0.00294 2.19663 A35 2.18521 -0.00006 -0.00103 0.00096 -0.00027 2.18494 A36 2.14089 -0.00019 -0.00469 0.00063 -0.00401 2.13687 A37 1.87883 0.00002 0.00068 -0.00033 0.00051 1.87934 A38 2.20450 -0.00014 0.00003 -0.00066 -0.00046 2.20404 A39 2.19986 0.00012 -0.00071 0.00100 -0.00006 2.19980 A40 2.16266 -0.00039 -0.00596 -0.00277 -0.00871 2.15395 A41 1.87703 0.00020 0.00058 -0.00011 0.00033 1.87735 A42 2.19338 0.00007 -0.00060 0.00096 0.00030 2.19368 A43 2.21232 -0.00027 -0.00015 -0.00088 -0.00092 2.21141 A44 2.12134 -0.00008 -0.01109 -0.00009 -0.01114 2.11020 A45 1.89315 0.00004 -0.00078 0.00106 0.00030 1.89345 A46 2.18792 0.00005 0.00218 -0.00024 0.00171 2.18963 A47 2.20118 -0.00009 -0.00109 -0.00108 -0.00199 2.19920 A48 2.11778 0.00016 -0.00063 -0.00037 -0.00099 2.11680 A49 1.55240 -0.00009 0.01262 -0.00356 0.00908 1.56149 A50 1.61572 0.00027 0.00183 0.00180 0.00370 1.61943 A51 1.93025 0.00006 0.00262 -0.00213 0.00045 1.93070 A52 2.59564 0.00008 -0.00261 -0.00097 -0.00360 2.59204 A53 2.58730 0.00052 0.00005 0.00665 0.00679 2.59409 A54 1.89974 0.00035 0.00369 0.00471 0.00854 1.90828 A55 1.58596 0.00042 0.00465 0.00288 0.00755 1.59352 A56 1.53646 0.00020 -0.00180 0.00285 0.00066 1.53712 A57 1.72884 0.00018 0.00564 0.00174 0.00788 1.73672 A58 1.64552 -0.00038 -0.00498 -0.00286 -0.00752 1.63801 A59 2.14101 -0.00042 -0.01274 -0.00299 -0.01581 2.12520 A60 2.78333 -0.00024 -0.01253 0.00016 -0.01262 2.77071 A61 2.32307 0.00048 0.00719 0.00353 0.01100 2.33407 A62 2.71855 -0.00041 -0.00686 -0.00059 -0.00783 2.71072 A63 2.07000 -0.00032 0.00037 -0.00042 -0.00015 2.06984 A64 1.59778 -0.00046 -0.00009 -0.00442 -0.00473 1.59304 A65 1.76135 -0.00029 -0.00243 -0.00573 -0.00874 1.75261 A66 2.42232 -0.00072 -0.00608 -0.00650 -0.01308 2.40924 A67 1.13573 -0.00006 -0.00866 0.00227 -0.00630 1.12943 A68 1.14557 -0.00027 -0.00883 0.00089 -0.00775 1.13783 A69 1.13801 0.00015 -0.00748 0.00314 -0.00425 1.13376 A70 1.12643 0.00013 -0.00770 0.00174 -0.00587 1.12056 A71 1.15359 -0.00017 -0.00751 0.00102 -0.00642 1.14717 D1 -0.81875 -0.00008 0.01453 -0.00898 0.00535 -0.81341 D2 1.15252 -0.00009 -0.00433 0.00577 0.00187 1.15439 D3 2.68811 0.00010 -0.00563 0.00843 0.00290 2.69101 D4 -0.58023 -0.00026 -0.01513 0.00534 -0.01003 -0.59026 D5 -0.53205 0.00077 -0.01526 0.01736 0.00201 -0.53004 D6 -1.90003 -0.00023 -0.00279 0.00455 0.00157 -1.89846 D7 -1.80689 -0.00007 -0.00712 0.00355 -0.00401 -1.81090 D8 -1.17044 -0.00057 -0.01123 0.00228 -0.00924 -1.17968 D9 0.14543 -0.00030 -0.01117 0.00438 -0.00670 0.13873 D10 0.61392 0.00004 0.00413 -0.00244 0.00158 0.61550 D11 -1.07804 -0.00005 -0.00342 -0.00265 -0.00620 -1.08424 D12 -2.69443 -0.00032 -0.00488 -0.00452 -0.00957 -2.70401 D13 0.85388 -0.00000 0.00132 -0.00532 -0.00383 0.85005 D14 1.51984 -0.00002 -0.00510 -0.00428 -0.00946 1.51038 D15 2.00792 0.00009 -0.00392 -0.00118 -0.00485 2.00307 D16 1.55263 0.00030 0.02679 0.00478 0.03053 1.58315 D17 0.49631 0.00043 0.01429 -0.00209 0.01278 0.50909 D18 0.96161 0.00015 0.00436 0.00128 0.00564 0.96724 D19 -0.88464 -0.00008 0.00267 -0.00011 0.00257 -0.88207 D20 -3.07305 0.00001 0.00258 0.00104 0.00362 -3.06943 D21 3.07635 0.00006 0.00337 0.00032 0.00368 3.08003 D22 1.23010 -0.00017 0.00168 -0.00107 0.00061 1.23071 D23 -0.95831 -0.00007 0.00158 0.00007 0.00166 -0.95665 D24 -1.13907 0.00019 0.00342 0.00246 0.00587 -1.13320 D25 -2.98531 -0.00003 0.00173 0.00107 0.00280 -2.98251 D26 1.10946 0.00006 0.00164 0.00221 0.00386 1.11332 D27 -0.80745 -0.00008 0.00304 -0.00063 0.00241 -0.80505 D28 1.04108 0.00009 0.00114 0.00129 0.00243 1.04350 D29 -3.00695 0.00001 -0.00013 0.00120 0.00106 -3.00588 D30 1.30045 -0.00012 0.00311 -0.00114 0.00197 1.30242 D31 -3.13420 0.00005 0.00120 0.00078 0.00199 -3.13221 D32 -0.89904 -0.00002 -0.00006 0.00069 0.00063 -0.89841 D33 -2.91450 -0.00004 0.00135 0.00064 0.00199 -2.91251 D34 -1.06598 0.00013 -0.00055 0.00256 0.00201 -1.06396 D35 1.16919 0.00006 -0.00182 0.00247 0.00065 1.16984 D36 0.93309 0.00012 -0.00490 0.00372 -0.00118 0.93192 D37 -0.90614 -0.00016 -0.00500 0.00150 -0.00351 -0.90965 D38 3.10760 -0.00001 -0.00182 0.00127 -0.00055 3.10706 D39 3.03615 0.00012 -0.00218 0.00263 0.00045 3.03660 D40 1.19691 -0.00016 -0.00229 0.00041 -0.00187 1.19504 D41 -1.07253 -0.00002 0.00090 0.00018 0.00109 -1.07144 D42 -1.17436 0.00020 -0.00379 0.00457 0.00078 -1.17358 D43 -3.01359 -0.00008 -0.00390 0.00235 -0.00155 -3.01514 D44 1.00015 0.00006 -0.00071 0.00212 0.00141 1.00157 D45 -2.52935 0.00023 -0.00341 0.00281 -0.00061 -2.52996 D46 -0.97852 0.00015 0.00909 -0.00069 0.00839 -0.97013 D47 0.90463 0.00079 0.01461 0.00994 0.02428 0.92891 D48 0.65868 -0.00018 0.00244 -0.00240 0.00019 0.65887 D49 1.16200 -0.00026 -0.00368 -0.00355 -0.00730 1.15469 D50 1.83825 -0.00015 -0.00732 -0.00174 -0.00913 1.82912 D51 2.10860 -0.00062 -0.01192 -0.00280 -0.01442 2.09418 D52 -0.43662 0.00027 -0.00250 0.00298 0.00046 -0.43616 D53 1.11421 0.00019 0.01000 -0.00052 0.00946 1.12367 D54 2.99735 0.00083 0.01551 0.01011 0.02535 3.02271 D55 2.75140 -0.00014 0.00335 -0.00223 0.00126 2.75266 D56 -3.02846 -0.00022 -0.00277 -0.00338 -0.00623 -3.03470 D57 -2.35221 -0.00011 -0.00641 -0.00158 -0.00806 -2.36027 D58 -2.08186 -0.00058 -0.01101 -0.00263 -0.01335 -2.09522 D59 1.68819 0.00028 -0.00296 0.00341 0.00044 1.68863 D60 -3.04416 0.00019 0.00954 -0.00009 0.00944 -3.03473 D61 -1.16102 0.00084 0.01505 0.01054 0.02533 -1.13569 D62 -1.40697 -0.00014 0.00289 -0.00180 0.00123 -1.40573 D63 -0.90365 -0.00022 -0.00323 -0.00295 -0.00626 -0.90990 D64 -0.22740 -0.00011 -0.00687 -0.00114 -0.00808 -0.23548 D65 0.04295 -0.00057 -0.01147 -0.00220 -0.01338 0.02958 D66 0.00255 -0.00005 0.00158 0.00079 0.00241 0.00496 D67 -3.06470 -0.00001 0.00353 -0.00279 0.00077 -3.06393 D68 3.11558 -0.00016 0.00779 -0.00552 0.00227 3.11784 D69 0.04832 -0.00012 0.00974 -0.00910 0.00063 0.04895 D70 -0.00909 0.00004 -0.00275 0.00075 -0.00198 -0.01107 D71 3.08860 -0.00014 0.00368 -0.00528 -0.00161 3.08699 D72 -3.12208 0.00017 -0.00888 0.00703 -0.00181 -3.12390 D73 -0.02439 -0.00001 -0.00245 0.00099 -0.00144 -0.02584 D74 0.98462 -0.00029 0.00092 -0.00857 -0.00775 0.97686 D75 -0.62618 -0.00028 -0.01527 -0.00502 -0.02070 -0.64689 D76 -2.46965 -0.00090 -0.01868 -0.01595 -0.03450 -2.50415 D77 -2.75405 0.00026 0.00035 -0.00069 -0.00024 -2.75429 D78 2.76562 0.00000 0.00158 -0.00216 -0.00044 2.76518 D79 0.00500 0.00003 0.00021 -0.00204 -0.00191 0.00308 D80 -3.13836 0.00018 -0.00058 0.00185 0.00126 -3.13710 D81 3.07270 0.00002 -0.00155 0.00147 -0.00012 3.07258 D82 -0.07066 0.00017 -0.00233 0.00536 0.00305 -0.06761 D83 2.03759 -0.00097 0.00484 -0.01693 -0.01219 2.02540 D84 0.37898 -0.00019 -0.01088 -0.00508 -0.01653 0.36245 D85 -1.19342 -0.00018 -0.00614 -0.00674 -0.01318 -1.20660 D86 -2.74995 -0.00006 0.00112 -0.00160 -0.00010 -2.75005 D87 2.75831 0.00057 0.00322 0.00015 0.00357 2.76188 D88 -0.01049 -0.00000 -0.00189 0.00248 0.00067 -0.00983 D89 -3.12151 0.00021 0.00558 0.00361 0.00924 -3.11227 D90 3.13286 -0.00015 -0.00112 -0.00140 -0.00249 3.13036 D91 0.02185 0.00006 0.00636 -0.00027 0.00607 0.02792 D92 -1.95632 -0.00013 -0.00655 -0.00423 -0.01076 -1.96708 D93 1.29109 -0.00031 -0.00556 -0.00590 -0.01215 1.27893 D94 -0.25621 -0.00025 -0.00318 -0.00642 -0.00981 -0.26602 D95 2.76989 0.00010 0.00237 -0.00050 0.00208 2.77198 D96 -2.77321 0.00021 0.00000 -0.00100 -0.00075 -2.77397 D97 0.01220 -0.00003 0.00289 -0.00201 0.00081 0.01301 D98 -3.08508 0.00015 -0.00373 0.00406 0.00032 -3.08475 D99 3.12278 -0.00024 -0.00470 -0.00311 -0.00784 3.11494 D100 0.02551 -0.00006 -0.01131 0.00295 -0.00833 0.01718 D101 -0.95135 -0.00010 -0.00272 -0.00242 -0.00528 -0.95664 D102 2.73311 -0.00041 -0.03422 -0.00948 -0.04305 2.69007 D103 0.73387 0.00017 -0.00075 -0.00147 -0.00255 0.73132 D104 -2.77839 0.00003 -0.00223 0.00155 -0.00067 -2.77906 D105 2.76913 -0.00006 0.00072 0.00043 0.00109 2.77023 D106 0.02449 -0.00044 -0.00358 -0.00654 -0.01006 0.01443 D107 -1.53530 -0.00071 -0.02496 -0.00438 -0.02991 -1.56521 D108 1.68089 0.00037 0.00398 -0.00123 0.00249 1.68338 D109 -2.76732 0.00016 -0.00266 0.00115 -0.00129 -2.76861 D110 2.77222 0.00004 -0.00103 -0.00084 -0.00168 2.77054 Item Value Threshold Converged? Maximum Force 0.001997 0.000450 NO RMS Force 0.000350 0.000300 NO Maximum Displacement 0.046698 0.001800 NO RMS Displacement 0.011683 0.001200 NO Predicted change in Energy=-1.941221D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.844674 -0.720543 -1.650741 2 16 0 -2.727282 -0.264878 -1.068566 3 16 0 -2.649924 -0.623214 1.144639 4 16 0 -0.694941 -0.953295 1.475405 5 6 0 2.769228 -1.079019 1.565866 6 6 0 1.841007 -2.531326 -0.688819 7 6 0 3.370038 -0.157430 -1.063508 8 15 0 1.990645 -0.822591 -0.067948 9 6 0 -1.032817 2.249316 0.472436 10 6 0 0.092896 2.164163 1.348624 11 6 0 1.284706 2.160011 0.566694 12 6 0 0.902192 2.247353 -0.808430 13 6 0 -0.535403 2.291328 -0.857366 14 1 0 3.708160 -1.649071 1.472492 15 1 0 2.978925 -0.105200 2.035979 16 1 0 2.076496 -1.634241 2.218724 17 1 0 2.780586 -3.085351 -0.531502 18 1 0 1.018882 -3.038288 -0.158743 19 1 0 1.601611 -2.519393 -1.762946 20 1 0 4.248412 -0.821234 -1.010699 21 1 0 3.050686 -0.060224 -2.112984 22 1 0 3.653324 0.841558 -0.695868 23 1 0 -2.078593 2.251656 0.769470 24 1 0 0.051743 2.046985 2.430720 25 1 0 2.304597 2.099769 0.945915 26 1 0 -1.144781 2.308774 -1.759271 27 1 0 1.582798 2.240363 -1.659160 28 25 0 0.145739 0.453554 -0.016392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.022566 0.000000 3 S 3.329047 2.243360 0.000000 4 S 3.138373 3.328080 2.010054 0.000000 5 C 4.851325 6.149364 5.454575 3.467630 0.000000 6 C 3.378922 5.113732 5.212573 3.688507 2.838026 7 C 4.292521 6.098269 6.429060 4.858348 2.850247 8 P 3.248797 4.855009 4.800520 3.100225 1.827921 9 C 3.655591 3.401040 3.364271 3.372955 5.170005 10 C 4.265766 4.438069 3.915883 3.217967 4.210484 11 C 4.212941 4.964899 4.854037 3.799663 3.700468 12 C 3.545340 4.421771 4.967108 4.243924 4.493090 13 C 3.129930 3.373890 4.119925 3.999357 5.305835 14 H 5.598665 7.056053 6.448651 4.457737 1.102394 15 H 5.347005 6.498038 5.722479 3.811929 1.101501 16 H 4.933644 5.979776 4.951251 2.949081 1.101985 17 H 4.470741 6.211290 6.193707 4.544517 2.902490 18 H 3.327287 4.749034 4.581650 3.155126 3.142725 19 H 3.038546 4.929941 5.488633 4.267755 3.810379 20 H 5.134133 6.998085 7.229920 5.534880 2.982135 21 H 3.977878 5.875169 6.589842 5.263443 3.827675 22 H 4.856328 6.486543 6.727849 5.181055 3.096075 23 H 4.026654 3.183099 2.955004 3.561538 5.935403 24 H 5.012095 5.031171 4.010357 3.236023 4.231382 25 H 4.961320 5.913501 5.656978 4.312632 3.271837 26 H 3.046080 3.099205 4.392574 4.615906 6.152491 27 H 3.828793 5.020143 5.829005 5.021260 4.777730 28 Mn 2.242882 3.142844 3.212966 2.216174 3.425641 6 7 8 9 10 6 C 0.000000 7 C 2.848457 0.000000 8 P 1.824184 1.826556 0.000000 9 C 5.697536 5.247541 4.343956 0.000000 10 C 5.408760 4.684852 3.811670 1.429051 0.000000 11 C 4.888193 3.518054 3.130022 2.321158 1.425427 12 C 4.871494 3.455186 3.340299 2.320535 2.305376 13 C 5.379008 4.614259 4.086636 1.420409 2.297242 14 H 2.989298 2.961523 2.450691 6.218875 5.256067 15 H 3.821710 3.124502 2.432664 4.907391 3.735188 16 H 3.051889 3.824561 2.427965 5.272511 4.372599 17 H 1.102044 3.033679 2.441101 6.633899 6.189988 18 H 1.101763 3.826994 2.421132 5.706716 5.495007 19 H 1.100545 3.032395 2.429713 5.888780 5.821837 20 H 2.970458 1.102255 2.446691 6.286442 5.634476 21 H 3.098049 1.101288 2.426327 5.356620 5.067460 22 H 3.828954 1.101538 2.434784 5.030570 4.313453 23 H 6.353486 6.233064 5.168264 1.087143 2.249097 24 H 5.821848 5.299071 4.270497 2.247684 1.089200 25 H 4.932982 3.204356 3.109127 3.374149 2.248987 26 H 5.786827 5.191323 4.743091 2.235305 3.348397 27 H 4.876192 3.049334 3.475627 3.374201 3.357436 28 Mn 3.497942 3.444686 2.243854 2.202887 2.189120 11 12 13 14 15 11 C 0.000000 12 C 1.430004 0.000000 13 C 2.314734 1.439100 0.000000 14 H 4.604640 5.315843 6.242021 0.000000 15 H 3.187531 4.235326 5.144443 1.798010 0.000000 16 H 4.213370 5.060575 5.629782 1.794271 1.784864 17 H 5.563948 5.660635 6.325398 2.634252 3.938603 18 H 5.255401 5.326698 5.595416 3.438469 4.154705 19 H 5.236838 4.911431 5.341343 3.957659 4.707138 20 H 4.489939 4.544704 5.709330 2.672718 3.377358 21 H 3.902410 3.412155 4.468379 3.976474 4.149827 22 H 2.990440 3.091546 4.435465 3.302730 2.968863 23 H 3.370653 3.372664 2.242678 7.014016 5.721652 24 H 2.237759 3.354922 3.349023 5.286626 3.654602 25 H 1.089777 2.250832 3.369587 4.037460 2.550460 26 H 3.366698 2.257868 1.088613 7.046976 6.102142 27 H 2.247163 1.089503 2.265447 5.426980 4.594005 28 Mn 2.132893 2.101728 2.132746 4.396437 3.542792 16 17 18 19 20 16 H 0.000000 17 H 3.188292 0.000000 18 H 2.956729 1.801324 0.000000 19 H 4.106422 1.796314 1.783898 0.000000 20 H 3.975849 2.740505 4.008868 3.233447 0.000000 21 H 4.710655 3.424242 4.100750 2.875735 1.796864 22 H 4.136521 4.026078 4.720380 4.079727 1.793914 23 H 5.870715 7.334016 6.199954 6.536049 7.255526 24 H 4.206660 6.523972 5.787976 6.390675 6.138573 25 H 3.951570 5.412467 5.410449 5.400812 4.017340 26 H 6.461303 6.783252 5.986167 5.554626 6.280434 27 H 5.504024 5.574006 5.516648 4.760924 4.110885 28 Mn 3.616968 4.442027 3.602166 3.742783 4.409723 21 22 23 24 25 21 H 0.000000 22 H 1.784546 0.000000 23 H 6.321616 6.081978 0.000000 24 H 5.837742 4.919348 2.709238 0.000000 25 H 3.818257 2.469334 4.389368 2.698663 0.000000 26 H 4.831067 5.128875 2.696256 4.365343 4.388612 27 H 2.766469 2.677996 4.393650 4.371343 2.706876 28 Mn 3.619169 3.593798 2.966210 2.921680 2.880404 26 27 28 26 H 0.000000 27 H 2.730273 0.000000 28 Mn 2.853929 2.820729 0.000000 Stoichiometry C8H14MnPS4 Framework group C1[X(C8H14MnPS4)] Deg. of freedom 78 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 -0.753451 -0.842415 -1.644510 2 16 0 -2.678593 -0.588938 -1.078514 3 16 0 -2.576045 -0.900912 1.140680 4 16 0 -0.598667 -1.006916 1.485724 5 6 0 2.857472 -0.746429 1.593911 6 6 0 2.110106 -2.328682 -0.640438 7 6 0 3.369163 0.193741 -1.047710 8 15 0 2.065644 -0.604143 -0.047447 9 6 0 -1.282796 2.121993 0.428029 10 6 0 -0.160150 2.176218 1.310588 11 6 0 1.029717 2.291638 0.534227 12 6 0 0.648601 2.313954 -0.843874 13 6 0 -0.784682 2.197525 -0.900029 14 1 0 3.854335 -1.210323 1.514287 15 1 0 2.955046 0.252054 2.048678 16 1 0 2.226372 -1.364458 2.252792 17 1 0 3.104249 -2.772553 -0.469672 18 1 0 1.345844 -2.915068 -0.105708 19 1 0 1.877670 -2.360604 -1.715684 20 1 0 4.315298 -0.367681 -0.979884 21 1 0 3.047663 0.238088 -2.100091 22 1 0 3.537733 1.223745 -0.695486 23 1 0 -2.324258 2.013174 0.720257 24 1 0 -0.194926 2.072588 2.394289 25 1 0 2.047582 2.350908 0.919001 26 1 0 -1.386518 2.132837 -1.804842 27 1 0 1.331169 2.368788 -1.691288 28 25 0 0.090464 0.460312 -0.025490 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5634068 0.3617956 0.3223691 Standard basis: def2TZVPP (5D, 7F) There are 818 symmetry adapted cartesian basis functions of A symmetry. There are 718 symmetry adapted basis functions of A symmetry. 718 basis functions, 1121 primitive gaussians, 818 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2170.9772848002 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 28. 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= 33930 NPrTT= 100133 LenC2= 31375 LenP2D= 68357. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 718 RedAO= T EigKep= 2.38D-05 NBF= 718 NBsUse= 718 1.00D-06 EigRej= -1.00D+00 NBFU= 718 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 -0.001402 0.000954 -0.000296 Ang= -0.20 deg. ExpMin= 3.93D-02 ExpMax= 2.77D+05 ExpMxC= 2.68D+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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 15691107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 512. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 1358 585. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 512. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1086 146. Error on total polarization charges = 0.01949 SCF Done: E(RMN15L) = -3398.05810796 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0030 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 100133 LenC2= 31375 LenP2D= 68357. 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 -0.001672138 -0.000183092 0.001724319 2 16 0.000980897 -0.000661406 0.000299811 3 16 -0.000500525 0.000408078 -0.000903406 4 16 0.000665356 -0.000809500 0.000974955 5 6 -0.000358829 0.000254523 0.000155329 6 6 -0.000152785 0.000003184 -0.000065123 7 6 -0.000127771 0.000220231 0.000033173 8 15 0.000339531 0.001393836 -0.001362907 9 6 0.000448018 0.000847040 -0.000438180 10 6 -0.000055105 -0.001637308 0.000029251 11 6 0.000106981 -0.000888598 0.000528369 12 6 -0.000157824 -0.000466459 -0.000314484 13 6 0.001152395 0.000584657 -0.000069939 14 1 0.000065606 -0.000021413 -0.000040203 15 1 0.000066396 -0.000140403 -0.000015755 16 1 0.000060488 -0.000041840 -0.000063227 17 1 0.000062066 0.000008360 -0.000006246 18 1 0.000058297 0.000061865 0.000021867 19 1 0.000099122 0.000029350 0.000008869 20 1 0.000009936 -0.000045147 0.000018292 21 1 -0.000003425 -0.000048716 0.000045675 22 1 0.000137546 -0.000126932 0.000001869 23 1 -0.000144551 -0.000334713 -0.000439746 24 1 -0.000403564 0.000236784 -0.000079932 25 1 -0.000136707 -0.000222224 0.000278394 26 1 0.000109812 -0.000125071 -0.000162372 27 1 -0.000009387 0.000055780 0.000074368 28 25 -0.000639835 0.001649135 -0.000233022 ------------------------------------------------------------------- Cartesian Forces: Max 0.001724319 RMS 0.000553559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001076904 RMS 0.000261935 Search for a local minimum. Step number 5 out of a maximum of 168 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 2 3 4 5 DE= -2.85D-04 DEPred=-1.94D-04 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 1.3163D+00 3.6853D-01 Trust test= 1.47D+00 RLast= 1.23D-01 DXMaxT set to 7.83D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00864 0.00882 0.00937 0.01051 0.01961 Eigenvalues --- 0.03074 0.03105 0.03326 0.03592 0.03645 Eigenvalues --- 0.03690 0.03790 0.04236 0.04563 0.04677 Eigenvalues --- 0.04715 0.04875 0.04943 0.05189 0.05205 Eigenvalues --- 0.05401 0.05664 0.05926 0.05944 0.06012 Eigenvalues --- 0.06114 0.06138 0.06196 0.08075 0.08596 Eigenvalues --- 0.09111 0.10256 0.10830 0.11883 0.12249 Eigenvalues --- 0.12892 0.13840 0.14182 0.14396 0.14759 Eigenvalues --- 0.15640 0.15994 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16057 0.16534 Eigenvalues --- 0.17729 0.19183 0.20047 0.21531 0.24507 Eigenvalues --- 0.24610 0.24957 0.29635 0.31587 0.32478 Eigenvalues --- 0.32655 0.33437 0.33452 0.33490 0.33544 Eigenvalues --- 0.33592 0.33651 0.33711 0.33751 0.33775 Eigenvalues --- 0.34641 0.34839 0.34954 0.34980 0.35025 Eigenvalues --- 0.35066 0.35296 0.35629 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-3.25251461D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.11389 -1.07227 -0.04163 Iteration 1 RMS(Cart)= 0.01592073 RMS(Int)= 0.00029772 Iteration 2 RMS(Cart)= 0.00023933 RMS(Int)= 0.00022664 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00022664 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.82210 -0.00108 0.00360 -0.00438 -0.00089 3.82120 R2 4.23843 -0.00033 -0.01886 0.00514 -0.01371 4.22472 R3 4.23934 -0.00075 0.01342 -0.00721 0.00624 4.24557 R4 3.79845 0.00049 0.00450 0.00015 0.00478 3.80323 R5 4.18796 0.00088 0.00179 0.00545 0.00720 4.19516 R6 3.45427 -0.00004 -0.00110 0.00055 -0.00055 3.45372 R7 2.08322 0.00007 -0.00038 0.00049 0.00011 2.08333 R8 2.08153 -0.00012 -0.00012 -0.00040 -0.00051 2.08102 R9 2.08245 -0.00006 -0.00046 0.00002 -0.00044 2.08201 R10 3.44721 -0.00009 -0.00154 0.00050 -0.00104 3.44617 R11 2.08256 0.00005 -0.00007 0.00025 0.00018 2.08274 R12 2.08203 -0.00006 -0.00029 -0.00005 -0.00034 2.08170 R13 2.07973 -0.00003 -0.00043 0.00012 -0.00031 2.07942 R14 3.45169 -0.00004 -0.00043 0.00011 -0.00032 3.45137 R15 2.08296 0.00004 -0.00026 0.00030 0.00004 2.08300 R16 2.08113 -0.00005 -0.00032 -0.00002 -0.00034 2.08079 R17 2.08161 -0.00008 0.00012 -0.00033 -0.00021 2.08139 R18 4.24027 -0.00064 -0.01625 0.00355 -0.01270 4.22757 R19 2.70051 -0.00007 -0.00062 -0.00055 -0.00093 2.69959 R20 2.68418 0.00039 -0.00093 0.00028 -0.00089 2.68329 R21 2.05440 0.00002 0.00036 -0.00020 0.00016 2.05456 R22 4.16285 -0.00024 0.03060 -0.00617 0.02441 4.18727 R23 2.69367 -0.00004 0.00182 -0.00001 0.00194 2.69561 R24 2.05829 -0.00009 -0.00041 -0.00010 -0.00051 2.05778 R25 4.13684 -0.00086 0.01868 -0.01314 0.00549 4.14233 R26 2.70232 0.00051 -0.00024 0.00131 0.00087 2.70319 R27 2.05938 -0.00002 0.00014 -0.00013 0.00001 2.05939 R28 4.03058 -0.00088 0.01088 -0.01083 -0.00002 4.03056 R29 2.71950 -0.00055 -0.00507 0.00048 -0.00415 2.71535 R30 2.05886 -0.00006 -0.00002 -0.00019 -0.00021 2.05865 R31 3.97169 -0.00026 0.01894 -0.00839 0.01052 3.98221 R32 2.05718 0.00007 0.00057 -0.00009 0.00049 2.05767 R33 4.03031 0.00011 0.03012 -0.00683 0.02320 4.05351 A1 1.65424 0.00045 -0.00537 0.00645 0.00101 1.65525 A2 1.78840 0.00016 0.00320 -0.00082 0.00197 1.79036 A3 1.79478 -0.00004 -0.00088 0.00117 0.00041 1.79518 A4 1.72534 -0.00017 -0.00973 -0.00087 -0.01084 1.71450 A5 1.93865 -0.00009 -0.00421 0.00118 -0.00303 1.93563 A6 1.91616 0.00014 0.00050 0.00086 0.00135 1.91751 A7 1.90970 -0.00001 0.00281 -0.00108 0.00173 1.91143 A8 1.90834 -0.00005 0.00013 -0.00072 -0.00059 1.90774 A9 1.90187 0.00001 0.00051 -0.00065 -0.00015 1.90172 A10 1.88837 0.00000 0.00038 0.00039 0.00077 1.88913 A11 1.93092 -0.00005 -0.00100 0.00083 -0.00017 1.93074 A12 1.90548 -0.00005 -0.00150 0.00016 -0.00134 1.90415 A13 1.91758 -0.00002 0.00105 -0.00082 0.00023 1.91781 A14 1.91366 0.00004 0.00090 -0.00032 0.00058 1.91424 A15 1.90735 -0.00000 0.00044 -0.00060 -0.00016 1.90718 A16 1.88835 0.00008 0.00015 0.00074 0.00088 1.88923 A17 1.93519 -0.00009 -0.00079 -0.00037 -0.00116 1.93403 A18 1.90981 -0.00004 0.00204 -0.00092 0.00111 1.91093 A19 1.92044 0.00016 -0.00193 0.00183 -0.00011 1.92033 A20 1.90699 0.00003 0.00096 -0.00056 0.00039 1.90738 A21 1.90205 -0.00007 -0.00037 -0.00073 -0.00110 1.90095 A22 1.88870 0.00002 0.00014 0.00077 0.00091 1.88961 A23 1.78007 0.00004 0.00198 -0.00148 0.00050 1.78057 A24 1.78912 0.00002 -0.00150 -0.00025 -0.00176 1.78736 A25 1.99265 -0.00013 0.00212 -0.00096 0.00116 1.99382 A26 1.79010 -0.00010 0.00319 -0.00241 0.00078 1.79088 A27 2.06361 0.00005 -0.00410 0.00214 -0.00197 2.06165 A28 2.01123 0.00010 -0.00109 0.00227 0.00117 2.01241 A29 1.87540 -0.00008 0.00165 -0.00078 0.00090 1.87631 A30 2.20231 -0.00012 -0.00169 0.00123 -0.00058 2.20173 A31 2.20508 0.00020 0.00005 -0.00064 -0.00052 2.20456 A32 2.18589 0.00000 0.00065 -0.00199 -0.00127 2.18462 A33 1.89913 0.00008 -0.00296 0.00127 -0.00182 1.89731 A34 2.19663 0.00013 0.00346 -0.00190 0.00186 2.19849 A35 2.18494 -0.00021 -0.00038 0.00090 0.00033 2.18527 A36 2.13687 -0.00005 -0.00481 0.00225 -0.00253 2.13434 A37 1.87934 -0.00012 0.00062 -0.00072 0.00006 1.87940 A38 2.20404 0.00008 -0.00051 -0.00020 -0.00051 2.20353 A39 2.19980 0.00004 -0.00012 0.00091 0.00044 2.20024 A40 2.15395 -0.00012 -0.01013 0.00142 -0.00871 2.14524 A41 1.87735 0.00003 0.00041 -0.00041 -0.00013 1.87722 A42 2.19368 0.00011 0.00029 0.00080 0.00101 2.19469 A43 2.21141 -0.00014 -0.00103 -0.00027 -0.00115 2.21025 A44 2.11020 0.00010 -0.01321 0.00447 -0.00868 2.10152 A45 1.89345 0.00009 0.00027 0.00062 0.00095 1.89440 A46 2.18963 -0.00006 0.00206 -0.00095 0.00084 2.19047 A47 2.19920 -0.00004 -0.00229 0.00022 -0.00186 2.19733 A48 2.11680 0.00016 -0.00115 -0.00028 -0.00138 2.11541 A49 1.56149 -0.00032 0.01102 -0.00603 0.00489 1.56638 A50 1.61943 0.00026 0.00425 -0.00031 0.00402 1.62345 A51 1.93070 -0.00010 0.00069 -0.00184 -0.00103 1.92966 A52 2.59204 -0.00007 -0.00420 -0.00084 -0.00513 2.58692 A53 2.59409 0.00059 0.00757 0.00622 0.01394 2.60803 A54 1.90828 0.00034 0.00978 0.00402 0.01402 1.92230 A55 1.59352 0.00023 0.00875 0.00114 0.01008 1.60359 A56 1.53712 0.00032 0.00060 0.00278 0.00301 1.54012 A57 1.73672 0.00003 0.00919 0.00001 0.00988 1.74661 A58 1.63801 -0.00022 -0.00873 -0.00089 -0.00915 1.62885 A59 2.12520 -0.00027 -0.01852 -0.00015 -0.01871 2.10649 A60 2.77071 0.00001 -0.01496 0.00243 -0.01292 2.75779 A61 2.33407 0.00024 0.01277 0.00081 0.01392 2.34799 A62 2.71072 -0.00022 -0.00922 0.00200 -0.00792 2.70280 A63 2.06984 -0.00016 -0.00015 0.00159 0.00141 2.07125 A64 1.59304 -0.00048 -0.00528 -0.00193 -0.00740 1.58564 A65 1.75261 -0.00047 -0.00991 -0.00388 -0.01443 1.73819 A66 2.40924 -0.00058 -0.01501 -0.00324 -0.01883 2.39041 A67 1.12943 0.00018 -0.00764 0.00304 -0.00451 1.12492 A68 1.13783 0.00008 -0.00926 0.00274 -0.00635 1.13147 A69 1.13376 0.00024 -0.00528 0.00339 -0.00178 1.13198 A70 1.12056 0.00015 -0.00709 0.00268 -0.00432 1.11625 A71 1.14717 0.00013 -0.00769 0.00306 -0.00456 1.14261 D1 -0.81341 0.00009 0.00700 0.00602 0.01280 -0.80060 D2 1.15439 -0.00011 0.00177 -0.00247 -0.00025 1.15413 D3 2.69101 0.00019 0.00282 0.00002 0.00297 2.69398 D4 -0.59026 -0.00001 -0.01226 -0.00008 -0.01263 -0.60289 D5 -0.53004 0.00085 0.00114 0.00930 0.01015 -0.51989 D6 -1.89846 -0.00017 0.00154 -0.00267 -0.00122 -1.89968 D7 -1.81090 -0.00017 -0.00498 -0.00374 -0.00918 -1.82008 D8 -1.17968 -0.00035 -0.01110 -0.00315 -0.01451 -1.19419 D9 0.13873 -0.00047 -0.00827 -0.01161 -0.01976 0.11897 D10 0.61550 0.00031 0.00205 0.01089 0.01284 0.62835 D11 -1.08424 0.00012 -0.00715 -0.00193 -0.00921 -1.09344 D12 -2.70401 -0.00014 -0.01102 -0.00180 -0.01305 -2.71705 D13 0.85005 -0.00003 -0.00417 -0.00486 -0.00879 0.84126 D14 1.51038 -0.00000 -0.01090 -0.00355 -0.01465 1.49573 D15 2.00307 0.00022 -0.00569 -0.00125 -0.00679 1.99628 D16 1.58315 0.00035 0.03593 -0.00075 0.03406 1.61721 D17 0.50909 0.00014 0.01526 -0.00612 0.00993 0.51902 D18 0.96724 -0.00004 0.00659 -0.00170 0.00489 0.97213 D19 -0.88207 0.00005 0.00305 0.00137 0.00441 -0.87766 D20 -3.06943 -0.00002 0.00422 -0.00071 0.00351 -3.06592 D21 3.08003 -0.00007 0.00434 -0.00127 0.00307 3.08310 D22 1.23071 0.00002 0.00080 0.00180 0.00260 1.23331 D23 -0.95665 -0.00005 0.00197 -0.00027 0.00169 -0.95495 D24 -1.13320 0.00002 0.00679 -0.00092 0.00586 -1.12733 D25 -2.98251 0.00011 0.00325 0.00214 0.00539 -2.97712 D26 1.11332 0.00003 0.00441 0.00007 0.00449 1.11780 D27 -0.80505 -0.00004 0.00290 0.00012 0.00301 -0.80203 D28 1.04350 -0.00003 0.00278 -0.00127 0.00151 1.04502 D29 -3.00588 0.00006 0.00117 0.00119 0.00236 -3.00352 D30 1.30242 -0.00005 0.00242 0.00035 0.00276 1.30519 D31 -3.13221 -0.00004 0.00230 -0.00104 0.00127 -3.13095 D32 -0.89841 0.00005 0.00069 0.00142 0.00212 -0.89630 D33 -2.91251 0.00001 0.00232 0.00086 0.00318 -2.90934 D34 -1.06396 0.00001 0.00220 -0.00052 0.00168 -1.06229 D35 1.16984 0.00010 0.00059 0.00194 0.00253 1.17236 D36 0.93192 0.00006 -0.00167 0.00311 0.00144 0.93336 D37 -0.90965 0.00004 -0.00427 0.00546 0.00119 -0.90845 D38 3.10706 -0.00002 -0.00074 0.00306 0.00233 3.10938 D39 3.03660 0.00001 0.00035 0.00157 0.00192 3.03852 D40 1.19504 -0.00001 -0.00225 0.00392 0.00167 1.19671 D41 -1.07144 -0.00007 0.00128 0.00153 0.00280 -1.06864 D42 -1.17358 0.00010 0.00060 0.00305 0.00364 -1.16993 D43 -3.01514 0.00008 -0.00200 0.00540 0.00340 -3.01174 D44 1.00157 0.00002 0.00152 0.00301 0.00453 1.00610 D45 -2.52996 0.00030 -0.00092 0.00424 0.00333 -2.52663 D46 -0.97013 -0.00001 0.01000 -0.00166 0.00825 -0.96188 D47 0.92891 0.00063 0.02810 0.00613 0.03384 0.96276 D48 0.65887 -0.00009 0.00039 -0.00116 -0.00054 0.65833 D49 1.15469 -0.00026 -0.00840 -0.00174 -0.01026 1.14443 D50 1.82912 -0.00005 -0.01069 0.00065 -0.01011 1.81901 D51 2.09418 -0.00025 -0.01692 0.00335 -0.01316 2.08102 D52 -0.43616 0.00030 0.00033 0.00308 0.00343 -0.43274 D53 1.12367 -0.00001 0.01126 -0.00281 0.00835 1.13202 D54 3.02271 0.00063 0.02936 0.00497 0.03394 3.05665 D55 2.75266 -0.00009 0.00164 -0.00232 -0.00044 2.75222 D56 -3.03470 -0.00027 -0.00714 -0.00290 -0.01016 -3.04486 D57 -2.36027 -0.00005 -0.00944 -0.00050 -0.01001 -2.37028 D58 -2.09522 -0.00025 -0.01566 0.00220 -0.01306 -2.10827 D59 1.68863 0.00029 0.00027 0.00360 0.00388 1.69251 D60 -3.03473 -0.00002 0.01120 -0.00230 0.00881 -3.02592 D61 -1.13569 0.00062 0.02930 0.00549 0.03440 -1.10129 D62 -1.40573 -0.00010 0.00158 -0.00180 0.00002 -1.40572 D63 -0.90990 -0.00027 -0.00720 -0.00238 -0.00970 -0.91961 D64 -0.23548 -0.00006 -0.00950 0.00001 -0.00955 -0.24503 D65 0.02958 -0.00026 -0.01572 0.00271 -0.01260 0.01698 D66 0.00496 -0.00002 0.00280 0.00238 0.00523 0.01019 D67 -3.06393 -0.00005 0.00111 -0.00153 -0.00039 -3.06432 D68 3.11784 -0.00019 0.00308 -0.00446 -0.00136 3.11648 D69 0.04895 -0.00022 0.00140 -0.00836 -0.00698 0.04197 D70 -0.01107 0.00001 -0.00241 -0.00184 -0.00425 -0.01532 D71 3.08699 -0.00014 -0.00153 -0.00448 -0.00605 3.08094 D72 -3.12390 0.00019 -0.00266 0.00497 0.00236 -3.12154 D73 -0.02584 0.00004 -0.00178 0.00233 0.00055 -0.02528 D74 0.97686 -0.00043 -0.00857 -0.00748 -0.01623 0.96063 D75 -0.64689 -0.00008 -0.02416 -0.00059 -0.02517 -0.67205 D76 -2.50415 -0.00076 -0.03978 -0.00927 -0.04884 -2.55300 D77 -2.75429 0.00025 -0.00024 -0.00016 -0.00031 -2.75460 D78 2.76518 0.00002 -0.00037 -0.00141 -0.00165 2.76354 D79 0.00308 0.00002 -0.00212 -0.00200 -0.00421 -0.00113 D80 -3.13710 0.00006 0.00136 -0.00169 -0.00035 -3.13746 D81 3.07258 0.00006 -0.00025 0.00172 0.00143 3.07401 D82 -0.06761 0.00011 0.00323 0.00204 0.00529 -0.06231 D83 2.02540 -0.00104 -0.01323 -0.01553 -0.02872 1.99669 D84 0.36245 -0.00006 -0.01920 -0.00225 -0.02208 0.34037 D85 -1.20660 -0.00029 -0.01512 -0.00504 -0.02060 -1.22720 D86 -2.75005 0.00008 -0.00004 -0.00136 -0.00102 -2.75107 D87 2.76188 0.00030 0.00421 -0.00186 0.00258 2.76446 D88 -0.00983 -0.00001 0.00061 0.00086 0.00156 -0.00826 D89 -3.11227 0.00005 0.01069 -0.00236 0.00840 -3.10387 D90 3.13036 -0.00006 -0.00286 0.00054 -0.00229 3.12808 D91 0.02792 0.00000 0.00722 -0.00267 0.00455 0.03247 D92 -1.96708 -0.00016 -0.01246 -0.00302 -0.01554 -1.98263 D93 1.27893 -0.00025 -0.01394 -0.00328 -0.01785 1.26109 D94 -0.26602 -0.00032 -0.01115 -0.00535 -0.01683 -0.28285 D95 2.77198 0.00004 0.00249 -0.00119 0.00158 2.77356 D96 -2.77397 0.00011 -0.00084 -0.00098 -0.00153 -2.77550 D97 0.01301 -0.00000 0.00111 0.00062 0.00167 0.01468 D98 -3.08475 0.00015 0.00009 0.00331 0.00339 -3.08136 D99 3.11494 -0.00005 -0.00907 0.00390 -0.00519 3.10976 D100 0.01718 0.00010 -0.01009 0.00660 -0.00346 0.01372 D101 -0.95664 -0.00014 -0.00608 -0.00194 -0.00810 -0.96474 D102 2.69007 -0.00032 -0.05041 -0.00246 -0.05213 2.63794 D103 0.73132 0.00004 -0.00289 -0.00282 -0.00616 0.72516 D104 -2.77906 0.00008 -0.00090 0.00102 0.00014 -2.77892 D105 2.77023 0.00006 0.00127 0.00050 0.00175 2.77198 D106 0.01443 -0.00044 -0.01146 -0.00461 -0.01593 -0.00149 D107 -1.56521 -0.00023 -0.03511 0.00263 -0.03316 -1.59837 D108 1.68338 0.00012 0.00306 -0.00423 -0.00155 1.68183 D109 -2.76861 0.00016 -0.00163 0.00156 0.00022 -2.76839 D110 2.77054 0.00005 -0.00194 0.00031 -0.00140 2.76914 Item Value Threshold Converged? Maximum Force 0.001077 0.000450 NO RMS Force 0.000262 0.000300 YES Maximum Displacement 0.065520 0.001800 NO RMS Displacement 0.016071 0.001200 NO Predicted change in Energy=-1.646007D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.854641 -0.734948 -1.637490 2 16 0 -2.734961 -0.280390 -1.048736 3 16 0 -2.643899 -0.604043 1.172625 4 16 0 -0.688855 -0.957718 1.493868 5 6 0 2.771757 -1.072008 1.558826 6 6 0 1.841741 -2.529198 -0.691867 7 6 0 3.360970 -0.149200 -1.070179 8 15 0 1.986425 -0.820206 -0.072147 9 6 0 -1.032926 2.261190 0.455073 10 6 0 0.077056 2.155184 1.348096 11 6 0 1.280537 2.141018 0.582451 12 6 0 0.918381 2.237359 -0.798054 13 6 0 -0.515558 2.298957 -0.866715 14 1 0 3.714978 -1.633888 1.458679 15 1 0 2.976505 -0.097933 2.029954 16 1 0 2.087605 -1.634848 2.213813 17 1 0 2.783333 -3.080082 -0.534882 18 1 0 1.021650 -3.037250 -0.160055 19 1 0 1.601709 -2.518811 -1.765698 20 1 0 4.241187 -0.810747 -1.019355 21 1 0 3.039796 -0.051169 -2.118833 22 1 0 3.642971 0.849350 -0.700703 23 1 0 -2.083152 2.273950 0.736003 24 1 0 0.019152 2.035942 2.428929 25 1 0 2.293908 2.065097 0.976080 26 1 0 -1.110622 2.323617 -1.778267 27 1 0 1.609351 2.218789 -1.640071 28 25 0 0.139857 0.441516 -0.017325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.022092 0.000000 3 S 3.333965 2.246661 0.000000 4 S 3.143646 3.333190 2.012581 0.000000 5 C 4.845700 6.144102 5.449539 3.463108 0.000000 6 C 3.374020 5.111819 5.225278 3.694713 2.837949 7 C 4.293753 6.097380 6.426157 4.860979 2.847879 8 P 3.244876 4.851455 4.799592 3.102972 1.827628 9 C 3.658886 3.408518 3.364473 3.399831 5.177268 10 C 4.258478 4.425411 3.879139 3.209053 4.209583 11 C 4.214060 4.964696 4.825439 3.783034 3.674314 12 C 3.561302 4.443963 4.964573 4.247897 4.465625 13 C 3.148595 3.407626 4.137167 4.025955 5.296518 14 H 5.592474 7.051297 6.448079 4.455579 1.102453 15 H 5.341685 6.490952 5.707898 3.802825 1.101229 16 H 4.929418 5.977953 4.953157 2.947126 1.101754 17 H 4.466570 6.209177 6.204933 4.547125 2.901053 18 H 3.317209 4.743644 4.597041 3.160022 3.143183 19 H 3.038464 4.932674 5.506839 4.278839 3.809818 20 H 5.133741 6.996341 7.228549 5.535630 2.979010 21 H 3.983200 5.877539 6.591188 5.270320 3.826112 22 H 4.859637 6.486559 6.719110 5.181346 3.091295 23 H 4.024447 3.183520 2.964442 3.600292 5.953371 24 H 4.997710 5.004467 3.954701 3.215215 4.241847 25 H 4.958262 5.906836 5.616483 4.278129 3.226355 26 H 3.072485 3.154607 4.430564 4.653162 6.143235 27 H 3.846534 5.046644 5.828360 5.019315 4.734288 28 Mn 2.235627 3.138397 3.202885 2.219982 3.420805 6 7 8 9 10 6 C 0.000000 7 C 2.848783 0.000000 8 P 1.823634 1.826387 0.000000 9 C 5.703245 5.238577 4.346199 0.000000 10 C 5.405460 4.684263 3.809951 1.428561 0.000000 11 C 4.873372 3.507775 3.113780 2.320081 1.426456 12 C 4.856330 3.425778 3.319091 2.319158 2.306629 13 C 5.375734 4.589372 4.076818 1.419936 2.297226 14 H 2.989221 2.953767 2.448142 6.222656 5.253928 15 H 3.821917 3.124302 2.433262 4.911338 3.734738 16 H 3.050130 3.822723 2.428887 5.292447 4.376769 17 H 1.102140 3.034844 2.440538 6.638752 6.186885 18 H 1.101586 3.826431 2.419463 5.716042 5.488910 19 H 1.100380 3.032128 2.429276 5.892499 5.819494 20 H 2.969455 1.102275 2.445658 6.279093 5.633964 21 H 3.100354 1.101108 2.426919 5.344068 5.066104 22 H 3.828719 1.101426 2.434470 5.019275 4.314919 23 H 6.365048 6.226750 5.175749 1.087226 2.248391 24 H 5.822517 5.309081 4.275877 2.248047 1.088932 25 H 4.908569 3.198266 3.085175 3.373088 2.249654 26 H 5.783297 5.158618 4.731403 2.235563 3.348596 27 H 4.847317 3.000053 3.440359 3.372396 3.358737 28 Mn 3.489492 3.439914 2.237132 2.215806 2.192025 11 12 13 14 15 11 C 0.000000 12 C 1.430466 0.000000 13 C 2.313219 1.436903 0.000000 14 H 4.576482 5.282078 6.226729 0.000000 15 H 3.159821 4.205602 5.131303 1.797458 0.000000 16 H 4.191642 5.043056 5.633909 1.794038 1.784953 17 H 5.546775 5.641142 6.318770 2.633197 3.938136 18 H 5.237632 5.314058 5.597989 3.441473 4.154176 19 H 5.227902 4.901472 5.338716 3.955452 4.707195 20 H 4.477069 4.514528 5.685085 2.663664 3.377249 21 H 3.898411 3.388542 4.442008 3.969819 4.149533 22 H 2.982614 3.059319 4.407072 3.291593 2.966144 23 H 3.369815 3.371034 2.242026 7.029351 5.735875 24 H 2.238663 3.355980 3.349084 5.297939 3.668587 25 H 1.089784 2.251511 3.368038 3.991846 2.501057 26 H 3.365111 2.255019 1.088870 7.030368 6.088600 27 H 2.248060 1.089393 2.262685 5.373922 4.550318 28 Mn 2.132883 2.107295 2.145023 4.389461 3.539622 16 17 18 19 20 16 H 0.000000 17 H 3.182462 0.000000 18 H 2.956051 1.801626 0.000000 19 H 4.105362 1.796153 1.784191 0.000000 20 H 3.971201 2.740426 4.007634 3.231309 0.000000 21 H 4.710258 3.427680 4.102000 2.877856 1.796984 22 H 4.133377 4.025781 4.719034 4.079886 1.793133 23 H 5.904053 7.345984 6.217038 6.542727 7.252166 24 H 4.218941 6.526758 5.783175 6.391022 6.149787 25 H 3.906935 5.384739 5.379906 5.385973 4.005513 26 H 6.467983 6.775607 5.992002 5.550316 6.248364 27 H 5.470985 5.538747 5.491975 4.739272 4.060781 28 Mn 3.617040 4.433675 3.591621 3.735954 4.403763 21 22 23 24 25 21 H 0.000000 22 H 1.784894 0.000000 23 H 6.308793 6.073063 0.000000 24 H 5.844866 4.933017 2.709674 0.000000 25 H 3.822750 2.471763 4.388612 2.699284 0.000000 26 H 4.793909 5.092273 2.696264 4.365736 4.386808 27 H 2.725453 2.625526 4.391282 4.372520 2.708595 28 Mn 3.615068 3.592372 2.977766 2.922486 2.874510 26 27 28 26 H 0.000000 27 H 2.725498 0.000000 28 Mn 2.864773 2.819826 0.000000 Stoichiometry C8H14MnPS4 Framework group C1[X(C8H14MnPS4)] Deg. of freedom 78 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 -0.751762 -0.851727 -1.642921 2 16 0 -2.677706 -0.597084 -1.081892 3 16 0 -2.579535 -0.875671 1.145268 4 16 0 -0.601706 -1.008301 1.493235 5 6 0 2.849577 -0.741965 1.597313 6 6 0 2.112602 -2.325620 -0.639394 7 6 0 3.367133 0.200525 -1.039781 8 15 0 2.061839 -0.602016 -0.045887 9 6 0 -1.282631 2.137727 0.398841 10 6 0 -0.178944 2.167230 1.305368 11 6 0 1.028332 2.273527 0.553063 12 6 0 0.675070 2.309042 -0.832642 13 6 0 -0.756039 2.212214 -0.917734 14 1 0 3.849747 -1.198607 1.516438 15 1 0 2.940711 0.255588 2.054794 16 1 0 2.222937 -1.366512 2.253913 17 1 0 3.106742 -2.767680 -0.463380 18 1 0 1.346397 -2.912438 -0.108296 19 1 0 1.886293 -2.357589 -1.715776 20 1 0 4.313695 -0.359823 -0.968778 21 1 0 3.050279 0.247153 -2.093283 22 1 0 3.533645 1.229346 -0.683496 23 1 0 -2.331381 2.039589 0.668197 24 1 0 -0.236948 2.058489 2.387303 25 1 0 2.038938 2.314910 0.958763 26 1 0 -1.338810 2.157972 -1.835925 27 1 0 1.374382 2.353700 -1.666756 28 25 0 0.087862 0.450584 -0.031387 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5638146 0.3617589 0.3228710 Standard basis: def2TZVPP (5D, 7F) There are 818 symmetry adapted cartesian basis functions of A symmetry. There are 718 symmetry adapted basis functions of A symmetry. 718 basis functions, 1121 primitive gaussians, 818 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2171.1914204481 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 28. 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= 33930 NPrTT= 100133 LenC2= 31378 LenP2D= 68361. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 718 RedAO= T EigKep= 2.36D-05 NBF= 718 NBsUse= 718 1.00D-06 EigRej= -1.00D+00 NBFU= 718 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999998 0.001173 0.001363 0.000715 Ang= 0.22 deg. ExpMin= 3.93D-02 ExpMax= 2.77D+05 ExpMxC= 2.68D+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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 15677388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1408. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1277 928. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1408. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 1466 1049. Error on total polarization charges = 0.01950 SCF Done: E(RMN15L) = -3398.05833566 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0030 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 100133 LenC2= 31378 LenP2D= 68361. 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 -0.001856374 -0.000580420 0.001256760 2 16 0.001072035 -0.000259781 0.000349499 3 16 0.000432103 0.000249666 -0.000840181 4 16 -0.000177632 -0.000671000 0.000342167 5 6 -0.000095929 0.000021767 0.000079251 6 6 0.000257562 -0.000127028 0.000064375 7 6 0.000084985 0.000065006 0.000158887 8 15 0.000363604 0.000712491 -0.001710410 9 6 -0.000053533 0.000178611 0.000195933 10 6 -0.000044728 -0.001456795 -0.000947363 11 6 0.000019210 -0.001399084 0.000524340 12 6 0.000544641 -0.001635121 -0.000028406 13 6 0.000128939 -0.000433466 -0.000337663 14 1 0.000060211 -0.000040013 0.000082438 15 1 0.000072993 -0.000122902 0.000048973 16 1 -0.000052734 -0.000073365 -0.000020668 17 1 -0.000017160 -0.000062549 -0.000042721 18 1 -0.000014292 -0.000065067 0.000030128 19 1 0.000019956 0.000033902 -0.000079844 20 1 -0.000008754 -0.000065688 -0.000022407 21 1 -0.000015330 -0.000026599 -0.000016659 22 1 0.000157012 -0.000041766 0.000000542 23 1 -0.000060252 -0.000213853 -0.000420806 24 1 -0.000500923 0.000273384 0.000017346 25 1 -0.000115895 0.000111774 0.000195421 26 1 -0.000021974 -0.000110525 -0.000036363 27 1 0.000027852 0.000452442 0.000104995 28 25 -0.000205590 0.005285982 0.001052438 ------------------------------------------------------------------- Cartesian Forces: Max 0.005285982 RMS 0.000776215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001150723 RMS 0.000246149 Search for a local minimum. Step number 6 out of a maximum of 168 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 3 4 5 6 DE= -2.28D-04 DEPred=-1.65D-04 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 1.52D-01 DXNew= 1.3163D+00 4.5489D-01 Trust test= 1.38D+00 RLast= 1.52D-01 DXMaxT set to 7.83D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00658 0.00884 0.00903 0.00945 0.01958 Eigenvalues --- 0.03067 0.03088 0.03330 0.03588 0.03640 Eigenvalues --- 0.03662 0.03791 0.04242 0.04585 0.04638 Eigenvalues --- 0.04727 0.04895 0.04948 0.05200 0.05213 Eigenvalues --- 0.05526 0.05811 0.05943 0.05955 0.06014 Eigenvalues --- 0.06103 0.06121 0.06200 0.08097 0.08785 Eigenvalues --- 0.08983 0.09461 0.11143 0.11948 0.12278 Eigenvalues --- 0.12926 0.13853 0.14121 0.14366 0.14828 Eigenvalues --- 0.15748 0.15992 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16009 0.16082 0.16891 Eigenvalues --- 0.17510 0.19186 0.20401 0.22023 0.24507 Eigenvalues --- 0.24646 0.25178 0.29841 0.31563 0.32594 Eigenvalues --- 0.32714 0.33437 0.33452 0.33491 0.33548 Eigenvalues --- 0.33594 0.33649 0.33710 0.33751 0.33782 Eigenvalues --- 0.34463 0.34839 0.34961 0.34980 0.35024 Eigenvalues --- 0.35081 0.35305 0.36708 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-2.28633995D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.29366 -1.21439 -0.38785 0.30858 Iteration 1 RMS(Cart)= 0.01880052 RMS(Int)= 0.00021589 Iteration 2 RMS(Cart)= 0.00022056 RMS(Int)= 0.00011946 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00011946 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.82120 -0.00115 -0.00477 -0.00082 -0.00559 3.81561 R2 4.22472 0.00016 -0.01651 0.00803 -0.00846 4.21626 R3 4.24557 -0.00088 0.00035 -0.00101 -0.00067 4.24490 R4 3.80323 -0.00042 0.00529 -0.00316 0.00213 3.80536 R5 4.19516 0.00053 0.01353 -0.00068 0.01286 4.20802 R6 3.45372 0.00020 -0.00041 0.00088 0.00047 3.45419 R7 2.08333 0.00006 0.00024 -0.00003 0.00021 2.08355 R8 2.08102 -0.00007 -0.00065 -0.00003 -0.00068 2.08034 R9 2.08201 0.00006 -0.00048 0.00042 -0.00006 2.08195 R10 3.44617 0.00019 -0.00092 0.00096 0.00004 3.44621 R11 2.08274 0.00001 0.00016 -0.00006 0.00010 2.08285 R12 2.08170 0.00005 -0.00027 0.00021 -0.00006 2.08164 R13 2.07942 0.00007 -0.00025 0.00031 0.00006 2.07948 R14 3.45137 0.00007 -0.00010 0.00005 -0.00005 3.45133 R15 2.08300 0.00003 0.00004 0.00002 0.00007 2.08306 R16 2.08079 0.00002 -0.00039 0.00021 -0.00018 2.08061 R17 2.08139 0.00000 -0.00025 0.00018 -0.00008 2.08131 R18 4.22757 0.00059 -0.01498 0.00907 -0.00591 4.22166 R19 2.69959 -0.00026 -0.00023 -0.00170 -0.00154 2.69805 R20 2.68329 0.00023 -0.00097 0.00076 -0.00006 2.68323 R21 2.05456 -0.00005 0.00016 -0.00028 -0.00011 2.05445 R22 4.18727 -0.00042 0.01816 -0.00334 0.01462 4.20188 R23 2.69561 -0.00005 0.00250 -0.00069 0.00218 2.69779 R24 2.05778 0.00001 -0.00062 0.00032 -0.00030 2.05748 R25 4.14233 -0.00104 -0.00594 -0.00221 -0.00839 4.13394 R26 2.70319 0.00027 0.00245 -0.00077 0.00187 2.70505 R27 2.05939 -0.00005 -0.00012 -0.00004 -0.00016 2.05923 R28 4.03056 -0.00097 -0.00887 -0.00388 -0.01296 4.01760 R29 2.71535 0.00021 -0.00433 0.00183 -0.00232 2.71303 R30 2.05865 -0.00007 -0.00035 -0.00011 -0.00046 2.05819 R31 3.98221 -0.00083 0.00518 -0.00679 -0.00169 3.98052 R32 2.05767 0.00004 0.00085 -0.00030 0.00055 2.05822 R33 4.05351 -0.00057 0.02027 -0.00774 0.01243 4.06594 A1 1.65525 0.00008 0.00246 -0.00172 0.00074 1.65598 A2 1.79036 0.00010 0.00109 -0.00061 0.00037 1.79073 A3 1.79518 0.00016 -0.00012 0.00097 0.00077 1.79596 A4 1.71450 -0.00024 -0.01149 -0.00011 -0.01166 1.70284 A5 1.93563 0.00010 -0.00341 0.00130 -0.00211 1.93352 A6 1.91751 0.00019 0.00245 0.00081 0.00326 1.92077 A7 1.91143 -0.00013 0.00146 -0.00135 0.00010 1.91152 A8 1.90774 -0.00013 -0.00111 0.00004 -0.00107 1.90667 A9 1.90172 -0.00003 -0.00046 -0.00031 -0.00077 1.90095 A10 1.88913 -0.00001 0.00115 -0.00053 0.00061 1.88975 A11 1.93074 0.00010 -0.00089 0.00113 0.00024 1.93098 A12 1.90415 0.00005 -0.00094 0.00055 -0.00039 1.90376 A13 1.91781 -0.00008 0.00017 -0.00057 -0.00040 1.91741 A14 1.91424 -0.00006 0.00062 -0.00039 0.00024 1.91448 A15 1.90718 -0.00003 -0.00050 0.00004 -0.00046 1.90672 A16 1.88923 0.00002 0.00159 -0.00081 0.00078 1.89001 A17 1.93403 -0.00009 -0.00192 -0.00072 -0.00263 1.93139 A18 1.91093 -0.00004 0.00066 0.00029 0.00095 1.91187 A19 1.92033 0.00019 0.00160 0.00019 0.00179 1.92212 A20 1.90738 0.00001 0.00006 -0.00018 -0.00012 1.90727 A21 1.90095 -0.00006 -0.00179 0.00049 -0.00129 1.89965 A22 1.88961 -0.00001 0.00143 -0.00005 0.00137 1.89098 A23 1.78057 -0.00007 0.00071 -0.00212 -0.00142 1.77915 A24 1.78736 -0.00001 -0.00108 -0.00038 -0.00146 1.78590 A25 1.99382 -0.00010 -0.00054 0.00034 -0.00020 1.99362 A26 1.79088 -0.00020 0.00006 -0.00105 -0.00099 1.78989 A27 2.06165 0.00013 -0.00094 0.00015 -0.00079 2.06086 A28 2.01241 0.00020 0.00171 0.00248 0.00419 2.01659 A29 1.87631 -0.00021 0.00063 -0.00044 0.00021 1.87652 A30 2.20173 0.00009 0.00018 0.00069 0.00075 2.20248 A31 2.20456 0.00012 -0.00118 -0.00025 -0.00144 2.20312 A32 2.18462 0.00016 -0.00373 0.00138 -0.00235 2.18226 A33 1.89731 0.00041 -0.00165 0.00150 -0.00025 1.89706 A34 2.19849 -0.00015 0.00125 -0.00207 -0.00088 2.19761 A35 2.18527 -0.00026 0.00096 0.00058 0.00163 2.18690 A36 2.13434 0.00010 -0.00109 0.00200 0.00092 2.13526 A37 1.87940 -0.00021 -0.00024 -0.00052 -0.00078 1.87862 A38 2.20353 0.00024 -0.00072 0.00059 -0.00015 2.20338 A39 2.20024 -0.00003 0.00094 -0.00005 0.00093 2.20117 A40 2.14524 0.00015 -0.00878 0.00420 -0.00456 2.14068 A41 1.87722 -0.00005 -0.00045 0.00010 -0.00028 1.87694 A42 2.19469 0.00014 0.00165 0.00032 0.00191 2.19660 A43 2.21025 -0.00008 -0.00149 -0.00019 -0.00164 2.20861 A44 2.10152 0.00024 -0.00620 0.00500 -0.00113 2.10039 A45 1.89440 0.00006 0.00167 -0.00067 0.00101 1.89541 A46 2.19047 -0.00014 0.00006 -0.00040 -0.00034 2.19013 A47 2.19733 0.00008 -0.00199 0.00114 -0.00085 2.19648 A48 2.11541 0.00016 -0.00153 0.00059 -0.00088 2.11454 A49 1.56638 -0.00027 0.00033 -0.00176 -0.00164 1.56474 A50 1.62345 0.00007 0.00452 -0.00205 0.00249 1.62594 A51 1.92966 -0.00021 -0.00269 -0.00179 -0.00413 1.92554 A52 2.58692 -0.00019 -0.00553 -0.00190 -0.00777 2.57914 A53 2.60803 0.00047 0.01855 0.00233 0.02106 2.62909 A54 1.92230 0.00023 0.01685 0.00142 0.01849 1.94079 A55 1.60359 -0.00001 0.01116 -0.00136 0.01023 1.61383 A56 1.54012 0.00024 0.00490 -0.00093 0.00396 1.54408 A57 1.74661 -0.00009 0.01040 0.00034 0.01102 1.75762 A58 1.62885 -0.00012 -0.00978 0.00044 -0.00916 1.61969 A59 2.10649 -0.00020 -0.01867 -0.00062 -0.01927 2.08722 A60 2.75779 0.00010 -0.01104 0.00096 -0.01046 2.74733 A61 2.34799 0.00006 0.01505 0.00099 0.01618 2.36417 A62 2.70280 0.00012 -0.00721 0.00408 -0.00374 2.69906 A63 2.07125 0.00014 0.00162 0.00409 0.00593 2.07718 A64 1.58564 -0.00025 -0.00990 0.00257 -0.00710 1.57854 A65 1.73819 -0.00040 -0.01806 0.00008 -0.01791 1.72028 A66 2.39041 -0.00028 -0.02216 0.00049 -0.02162 2.36878 A67 1.12492 0.00032 -0.00173 0.00123 -0.00044 1.12448 A68 1.13147 0.00032 -0.00413 0.00185 -0.00227 1.12920 A69 1.13198 0.00025 0.00135 0.00079 0.00222 1.13420 A70 1.11625 0.00014 -0.00195 0.00107 -0.00081 1.11544 A71 1.14261 0.00033 -0.00241 0.00215 -0.00020 1.14241 D1 -0.80060 -0.00005 0.00925 -0.00175 0.00743 -0.79317 D2 1.15413 0.00003 0.00212 0.00167 0.00384 1.15797 D3 2.69398 0.00026 0.00707 0.00066 0.00770 2.70168 D4 -0.60289 0.00025 -0.00907 0.00209 -0.00705 -0.60993 D5 -0.51989 0.00073 0.02141 0.00400 0.02492 -0.49497 D6 -1.89968 0.00000 0.00003 0.00284 0.00313 -1.89655 D7 -1.82008 -0.00012 -0.00840 0.00014 -0.00823 -1.82831 D8 -1.19419 -0.00002 -0.01352 0.00079 -0.01260 -1.20679 D9 0.11897 -0.00017 -0.02014 0.00203 -0.01809 0.10088 D10 0.62835 0.00023 0.01454 0.00070 0.01529 0.64363 D11 -1.09344 0.00005 -0.01058 -0.00066 -0.01123 -1.10468 D12 -2.71705 -0.00003 -0.01504 0.00133 -0.01374 -2.73080 D13 0.84126 -0.00022 -0.01237 -0.00279 -0.01505 0.82621 D14 1.49573 -0.00018 -0.01698 -0.00272 -0.01989 1.47584 D15 1.99628 0.00012 -0.00708 -0.00113 -0.00842 1.98786 D16 1.61721 0.00038 0.03221 0.00263 0.03482 1.65203 D17 0.51902 -0.00023 0.00624 -0.00426 0.00230 0.52132 D18 0.97213 -0.00012 0.00445 -0.00181 0.00264 0.97477 D19 -0.87766 0.00011 0.00449 0.00002 0.00452 -0.87314 D20 -3.06592 -0.00008 0.00345 -0.00299 0.00046 -3.06546 D21 3.08310 -0.00009 0.00247 -0.00039 0.00208 3.08518 D22 1.23331 0.00014 0.00252 0.00145 0.00396 1.23727 D23 -0.95495 -0.00004 0.00148 -0.00157 -0.00010 -0.95505 D24 -1.12733 -0.00007 0.00623 -0.00137 0.00487 -1.12247 D25 -2.97712 0.00016 0.00627 0.00047 0.00674 -2.97038 D26 1.11780 -0.00002 0.00524 -0.00255 0.00268 1.12048 D27 -0.80203 -0.00002 0.00247 -0.00131 0.00115 -0.80088 D28 1.04502 -0.00011 0.00155 -0.00264 -0.00109 1.04392 D29 -3.00352 0.00008 0.00321 -0.00012 0.00309 -3.00043 D30 1.30519 -0.00001 0.00208 -0.00073 0.00135 1.30654 D31 -3.13095 -0.00009 0.00115 -0.00205 -0.00090 -3.13185 D32 -0.89630 0.00010 0.00282 0.00046 0.00328 -0.89301 D33 -2.90934 0.00000 0.00355 -0.00172 0.00183 -2.90751 D34 -1.06229 -0.00008 0.00262 -0.00304 -0.00042 -1.06270 D35 1.17236 0.00011 0.00429 -0.00053 0.00377 1.17613 D36 0.93336 0.00002 0.00438 0.00126 0.00564 0.93900 D37 -0.90845 0.00014 0.00393 0.00393 0.00787 -0.90059 D38 3.10938 -0.00000 0.00393 0.00289 0.00682 3.11620 D39 3.03852 -0.00006 0.00368 0.00077 0.00444 3.04296 D40 1.19671 0.00007 0.00323 0.00344 0.00666 1.20337 D41 -1.06864 -0.00007 0.00323 0.00239 0.00562 -1.06302 D42 -1.16993 0.00003 0.00679 0.00099 0.00779 -1.16214 D43 -3.01174 0.00015 0.00635 0.00366 0.01001 -3.00173 D44 1.00610 0.00001 0.00635 0.00261 0.00897 1.01506 D45 -2.52663 0.00026 0.00607 0.00364 0.00982 -2.51681 D46 -0.96188 0.00000 0.00650 0.00190 0.00832 -0.95356 D47 0.96276 0.00042 0.03793 0.00372 0.04159 1.00435 D48 0.65833 -0.00000 -0.00198 0.00187 0.00002 0.65835 D49 1.14443 -0.00019 -0.01189 0.00120 -0.01079 1.13365 D50 1.81901 0.00006 -0.00990 0.00260 -0.00735 1.81166 D51 2.08102 0.00024 -0.01182 0.00778 -0.00402 2.07699 D52 -0.43274 0.00019 0.00580 0.00109 0.00700 -0.42573 D53 1.13202 -0.00007 0.00623 -0.00066 0.00550 1.13752 D54 3.05665 0.00034 0.03766 0.00116 0.03878 3.09543 D55 2.75222 -0.00008 -0.00225 -0.00068 -0.00280 2.74942 D56 -3.04486 -0.00027 -0.01216 -0.00135 -0.01360 -3.05846 D57 -2.37028 -0.00001 -0.01017 0.00004 -0.01017 -2.38045 D58 -2.10827 0.00017 -0.01209 0.00523 -0.00684 -2.11512 D59 1.69251 0.00020 0.00664 0.00199 0.00874 1.70125 D60 -3.02592 -0.00006 0.00707 0.00024 0.00724 -3.01868 D61 -1.10129 0.00035 0.03849 0.00207 0.04051 -1.06078 D62 -1.40572 -0.00006 -0.00142 0.00022 -0.00107 -1.40678 D63 -0.91961 -0.00025 -0.01133 -0.00045 -0.01187 -0.93148 D64 -0.24503 -0.00000 -0.00933 0.00094 -0.00844 -0.25347 D65 0.01698 0.00018 -0.01125 0.00613 -0.00511 0.01186 D66 0.01019 -0.00004 0.00611 -0.00001 0.00613 0.01632 D67 -3.06432 -0.00009 -0.00233 -0.00017 -0.00248 -3.06681 D68 3.11648 -0.00015 -0.00573 -0.00008 -0.00581 3.11067 D69 0.04197 -0.00021 -0.01417 -0.00024 -0.01443 0.02754 D70 -0.01532 0.00002 -0.00419 -0.00076 -0.00498 -0.02030 D71 3.08094 -0.00006 -0.00992 0.00087 -0.00910 3.07184 D72 -3.12154 0.00013 0.00763 -0.00072 0.00692 -3.11462 D73 -0.02528 0.00005 0.00191 0.00091 0.00280 -0.02249 D74 0.96063 -0.00039 -0.02211 -0.00292 -0.02518 0.93545 D75 -0.67205 -0.00002 -0.02606 -0.00078 -0.02678 -0.69884 D76 -2.55300 -0.00052 -0.05598 -0.00279 -0.05869 -2.61169 D77 -2.75460 0.00018 -0.00060 0.00014 -0.00052 -2.75511 D78 2.76354 0.00004 -0.00300 -0.00010 -0.00313 2.76041 D79 -0.00113 0.00004 -0.00571 0.00079 -0.00495 -0.00608 D80 -3.13746 -0.00007 -0.00005 -0.00363 -0.00368 -3.14113 D81 3.07401 0.00010 0.00267 0.00082 0.00348 3.07749 D82 -0.06231 -0.00001 0.00833 -0.00359 0.00475 -0.05756 D83 1.99669 -0.00081 -0.04069 -0.00566 -0.04599 1.95069 D84 0.34037 -0.00007 -0.02408 -0.00264 -0.02678 0.31359 D85 -1.22720 -0.00028 -0.02442 -0.00205 -0.02658 -1.25377 D86 -2.75107 0.00015 -0.00192 -0.00058 -0.00256 -2.75364 D87 2.76446 0.00003 0.00191 -0.00224 -0.00034 2.76413 D88 -0.00826 -0.00003 0.00309 -0.00125 0.00185 -0.00641 D89 -3.10387 -0.00015 0.00863 -0.00662 0.00204 -3.10183 D90 3.12808 0.00008 -0.00256 0.00315 0.00058 3.12865 D91 0.03247 -0.00004 0.00298 -0.00222 0.00077 0.03324 D92 -1.98263 -0.00014 -0.01747 -0.00313 -0.02073 -2.00336 D93 1.26109 -0.00019 -0.02109 -0.00181 -0.02269 1.23839 D94 -0.28285 -0.00032 -0.02086 -0.00226 -0.02323 -0.30608 D95 2.77356 0.00000 0.00095 -0.00030 0.00070 2.77427 D96 -2.77550 0.00004 -0.00205 0.00027 -0.00175 -2.77725 D97 0.01468 0.00001 0.00068 0.00126 0.00194 0.01662 D98 -3.08136 0.00009 0.00640 -0.00033 0.00607 -3.07529 D99 3.10976 0.00014 -0.00483 0.00670 0.00187 3.11163 D100 0.01372 0.00023 0.00089 0.00512 0.00600 0.01972 D101 -0.96474 -0.00010 -0.00945 -0.00200 -0.01122 -0.97596 D102 2.63794 -0.00041 -0.05263 -0.00530 -0.05785 2.58009 D103 0.72516 -0.00012 -0.00777 -0.00389 -0.01185 0.71330 D104 -2.77892 0.00015 0.00131 0.00011 0.00138 -2.77754 D105 2.77198 0.00019 0.00197 0.00055 0.00252 2.77450 D106 -0.00149 -0.00030 -0.01950 -0.00208 -0.02144 -0.02293 D107 -1.59837 0.00008 -0.03198 0.00166 -0.03047 -1.62884 D108 1.68183 -0.00024 -0.00393 -0.00650 -0.01048 1.67134 D109 -2.76839 0.00017 0.00160 0.00050 0.00217 -2.76622 D110 2.76914 0.00008 -0.00140 0.00077 -0.00063 2.76851 Item Value Threshold Converged? Maximum Force 0.001151 0.000450 NO RMS Force 0.000246 0.000300 YES Maximum Displacement 0.086083 0.001800 NO RMS Displacement 0.018889 0.001200 NO Predicted change in Energy=-9.673020D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.871296 -0.751849 -1.614926 2 16 0 -2.744802 -0.290290 -1.020089 3 16 0 -2.637391 -0.578153 1.205103 4 16 0 -0.684721 -0.960111 1.515287 5 6 0 2.776396 -1.064910 1.549755 6 6 0 1.844080 -2.524981 -0.696328 7 6 0 3.355153 -0.141993 -1.079913 8 15 0 1.984110 -0.814924 -0.078411 9 6 0 -1.035765 2.272309 0.433485 10 6 0 0.054680 2.145537 1.346351 11 6 0 1.273184 2.120150 0.602929 12 6 0 0.936936 2.223838 -0.784603 13 6 0 -0.493454 2.303505 -0.878404 14 1 0 3.722279 -1.621336 1.443243 15 1 0 2.978959 -0.092428 2.024260 16 1 0 2.098696 -1.634719 2.205368 17 1 0 2.787987 -3.072562 -0.541317 18 1 0 1.026973 -3.035112 -0.161981 19 1 0 1.602025 -2.515947 -1.769751 20 1 0 4.233013 -0.807102 -1.034303 21 1 0 3.030640 -0.039662 -2.127029 22 1 0 3.643461 0.853603 -0.707472 23 1 0 -2.091296 2.292408 0.693068 24 1 0 -0.026401 2.027590 2.425674 25 1 0 2.277844 2.031199 1.015468 26 1 0 -1.071588 2.332070 -1.801019 27 1 0 1.640909 2.198306 -1.615273 28 25 0 0.133643 0.435099 -0.015153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.019132 0.000000 3 S 3.331940 2.246305 0.000000 4 S 3.142676 3.334775 2.013709 0.000000 5 C 4.839305 6.139036 5.446541 3.462875 0.000000 6 C 3.370621 5.114343 5.243011 3.706062 2.836532 7 C 4.303607 6.102051 6.428228 4.870828 2.846382 8 P 3.243177 4.850218 4.802264 3.111850 1.827877 9 C 3.656306 3.405966 3.359425 3.426669 5.188030 10 C 4.245167 4.401181 3.832190 3.196920 4.213796 11 C 4.214980 4.958691 4.789159 3.762152 3.647016 12 C 3.579644 4.464470 4.958416 4.249328 4.432685 13 C 3.165505 3.437502 4.152279 4.051855 5.285271 14 H 5.586532 7.047186 6.449057 4.456911 1.102565 15 H 5.338818 6.486035 5.696519 3.799273 1.100867 16 H 4.918837 5.972482 4.954531 2.945966 1.101721 17 H 4.464157 6.211443 6.221478 4.555411 2.898859 18 H 3.305716 4.743067 4.618779 3.169976 3.142008 19 H 3.041928 4.940693 5.529688 4.294334 3.808383 20 H 5.137523 6.996942 7.229786 5.541473 2.977508 21 H 3.999320 5.885904 6.596942 5.283710 3.825508 22 H 4.876882 6.497394 6.719894 5.192627 3.086676 23 H 4.010328 3.167381 2.966567 3.637770 5.974941 24 H 4.976503 4.963422 3.885481 3.191950 4.264558 25 H 4.957965 5.895743 5.568143 4.239640 3.181179 26 H 3.096015 3.207221 4.467427 4.688924 6.129775 27 H 3.874866 5.077580 5.828130 5.018422 4.685649 28 Mn 2.231148 3.133933 3.192857 2.226786 3.418056 6 7 8 9 10 6 C 0.000000 7 C 2.847650 0.000000 8 P 1.823657 1.826363 0.000000 9 C 5.708238 5.234443 4.348872 0.000000 10 C 5.402614 4.691767 3.810115 1.427748 0.000000 11 C 4.857081 3.504832 3.095852 2.320152 1.427611 12 C 4.835493 3.395900 3.290798 2.318973 2.307698 13 C 5.367635 4.564301 4.062378 1.419904 2.296724 14 H 2.986967 2.947805 2.446827 6.230494 5.258327 15 H 3.821893 3.127279 2.435765 4.923469 3.744256 16 H 3.045856 3.820993 2.429165 5.313124 4.382493 17 H 1.102195 3.033150 2.440785 6.643716 6.185695 18 H 1.101556 3.825331 2.419159 5.725223 5.482658 19 H 1.100413 3.030675 2.429012 5.894029 5.816683 20 H 2.961813 1.102310 2.443635 6.276718 5.643054 21 H 3.103489 1.101014 2.427569 5.332644 5.069103 22 H 3.827888 1.101384 2.435805 5.020923 4.332048 23 H 6.373762 6.223630 5.182627 1.087167 2.248013 24 H 5.828508 5.332086 4.288646 2.246669 1.088771 25 H 4.886428 3.205305 3.063212 3.372958 2.250559 26 H 5.771691 5.122209 4.712562 2.235591 3.348017 27 H 4.816138 2.949956 3.399895 3.371568 3.360079 28 Mn 3.485925 3.441639 2.234007 2.223540 2.187585 11 12 13 14 15 11 C 0.000000 12 C 1.431453 0.000000 13 C 2.312785 1.435674 0.000000 14 H 4.550045 5.244692 6.210219 0.000000 15 H 3.134541 4.174285 5.120899 1.796570 0.000000 16 H 4.165132 5.017776 5.633694 1.793609 1.785028 17 H 5.528850 5.615820 6.307423 2.630103 3.936986 18 H 5.217512 5.296444 5.596945 3.440956 4.153226 19 H 5.218347 4.886555 5.330352 3.952106 4.707857 20 H 4.473245 4.484759 5.660359 2.657454 3.382043 21 H 3.899501 3.362906 4.412339 3.965716 4.151946 22 H 2.989901 3.034596 4.386969 3.279804 2.966294 23 H 3.370092 3.370222 2.241148 7.048248 5.759079 24 H 2.240510 3.357441 3.348313 5.322821 3.699702 25 H 1.089699 2.252865 3.367639 3.950999 2.453367 26 H 3.364793 2.253661 1.089163 7.009695 6.076009 27 H 2.249834 1.089148 2.260431 5.317545 4.503781 28 Mn 2.126023 2.106400 2.151603 4.385676 3.540242 16 17 18 19 20 16 H 0.000000 17 H 3.175972 0.000000 18 H 2.951954 1.801797 0.000000 19 H 4.101807 1.795934 1.784697 0.000000 20 H 3.966829 2.731931 4.000459 3.222287 0.000000 21 H 4.709819 3.431013 4.104731 2.881072 1.796862 22 H 4.130700 4.021718 4.718652 4.080412 1.792297 23 H 5.938468 7.356222 6.231947 6.544186 7.251734 24 H 4.239938 6.537229 5.782430 6.395083 6.176530 25 H 3.858356 5.360243 5.349632 5.375008 4.010012 26 H 6.468173 6.759676 5.991414 5.536466 6.211364 27 H 5.431294 5.500111 5.466044 4.716943 4.011110 28 Mn 3.616116 4.430133 3.586357 3.734091 4.403017 21 22 23 24 25 21 H 0.000000 22 H 1.785669 0.000000 23 H 6.294896 6.076109 0.000000 24 H 5.860557 4.966159 2.708477 0.000000 25 H 3.838027 2.494026 4.388799 2.701525 0.000000 26 H 4.749702 5.060969 2.694781 4.364638 4.386550 27 H 2.683607 2.577313 4.389378 4.374737 2.711902 28 Mn 3.616353 3.601843 2.983542 2.918780 2.864841 26 27 28 26 H 0.000000 27 H 2.722138 0.000000 28 Mn 2.870610 2.818002 0.000000 Stoichiometry C8H14MnPS4 Framework group C1[X(C8H14MnPS4)] Deg. of freedom 78 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 -0.750932 -0.865805 -1.636721 2 16 0 -2.675602 -0.604380 -1.085183 3 16 0 -2.583729 -0.849663 1.145799 4 16 0 -0.607909 -1.011483 1.499317 5 6 0 2.842487 -0.736308 1.602019 6 6 0 2.122103 -2.318880 -0.639058 7 6 0 3.371609 0.209988 -1.029795 8 15 0 2.061695 -0.595845 -0.044726 9 6 0 -1.287198 2.148673 0.361757 10 6 0 -0.208664 2.153968 1.297279 11 6 0 1.020531 2.252413 0.577931 12 6 0 0.703918 2.300535 -0.817239 13 6 0 -0.724355 2.221908 -0.939770 14 1 0 3.845478 -1.187188 1.522244 15 1 0 2.927741 0.258619 2.065442 16 1 0 2.217558 -1.368267 2.253081 17 1 0 3.116723 -2.757769 -0.457562 18 1 0 1.354638 -2.908368 -0.112820 19 1 0 1.902897 -2.350420 -1.716955 20 1 0 4.315699 -0.354372 -0.957145 21 1 0 3.059722 0.262493 -2.084404 22 1 0 3.541677 1.235941 -0.667107 23 1 0 -2.343784 2.056492 0.600629 24 1 0 -0.298823 2.041963 2.376514 25 1 0 2.020094 2.279372 1.011048 26 1 0 -1.282828 2.174959 -1.873675 27 1 0 1.423602 2.341371 -1.633714 28 25 0 0.084895 0.444815 -0.036193 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5654248 0.3614915 0.3232042 Standard basis: def2TZVPP (5D, 7F) There are 818 symmetry adapted cartesian basis functions of A symmetry. There are 718 symmetry adapted basis functions of A symmetry. 718 basis functions, 1121 primitive gaussians, 818 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2171.9125838236 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 28. 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= 33930 NPrTT= 100133 LenC2= 31386 LenP2D= 68398. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 718 RedAO= T EigKep= 2.33D-05 NBF= 718 NBsUse= 718 1.00D-06 EigRej= -1.00D+00 NBFU= 718 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001207 0.001924 0.000282 Ang= 0.26 deg. ExpMin= 3.93D-02 ExpMax= 2.77D+05 ExpMxC= 2.68D+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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 15759792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 877. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1394 878. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 877. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 1440 100. Error on total polarization charges = 0.01951 SCF Done: E(RMN15L) = -3398.05856378 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0030 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 100133 LenC2= 31386 LenP2D= 68398. 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 -0.001335001 -0.000736291 0.000203879 2 16 0.000544158 0.000058434 0.000076896 3 16 0.001073027 0.000005395 -0.000211513 4 16 -0.000495816 -0.000314078 -0.000036141 5 6 0.000050835 -0.000302092 0.000009513 6 6 0.000377901 -0.000108612 0.000047661 7 6 0.000212280 -0.000042621 0.000232929 8 15 0.000299158 -0.000203590 -0.001607577 9 6 -0.000178733 -0.000438220 0.000306625 10 6 -0.000208282 -0.000551147 -0.001145624 11 6 -0.000174695 -0.001175697 0.000339536 12 6 0.000687239 -0.001901782 0.000299484 13 6 -0.000467795 -0.001151544 -0.000482698 14 1 0.000025341 -0.000048625 0.000105969 15 1 0.000026964 -0.000043626 0.000070906 16 1 -0.000096982 -0.000048607 -0.000004836 17 1 -0.000046065 -0.000063008 -0.000044183 18 1 -0.000044418 -0.000096384 0.000012545 19 1 -0.000059707 -0.000002856 -0.000082965 20 1 -0.000027641 -0.000065065 -0.000029381 21 1 0.000010943 0.000023526 -0.000029229 22 1 0.000061251 0.000050690 0.000041656 23 1 -0.000007867 0.000076353 -0.000248410 24 1 -0.000408467 0.000141898 0.000061227 25 1 -0.000014973 0.000365893 0.000068900 26 1 -0.000019333 -0.000005737 0.000047068 27 1 0.000117993 0.000606294 0.000141382 28 25 0.000098685 0.005971100 0.001856382 ------------------------------------------------------------------- Cartesian Forces: Max 0.005971100 RMS 0.000821823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001223858 RMS 0.000242105 Search for a local minimum. Step number 7 out of a maximum of 168 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 3 4 5 6 7 DE= -2.28D-04 DEPred=-9.67D-05 R= 2.36D+00 TightC=F SS= 1.41D+00 RLast= 1.73D-01 DXNew= 1.3163D+00 5.2024D-01 Trust test= 2.36D+00 RLast= 1.73D-01 DXMaxT set to 7.83D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00403 0.00884 0.00898 0.00943 0.01969 Eigenvalues --- 0.02964 0.03087 0.03256 0.03555 0.03592 Eigenvalues --- 0.03644 0.03746 0.04269 0.04554 0.04618 Eigenvalues --- 0.04729 0.04895 0.04950 0.05196 0.05243 Eigenvalues --- 0.05590 0.05793 0.05948 0.05976 0.06021 Eigenvalues --- 0.06066 0.06105 0.06205 0.06714 0.08184 Eigenvalues --- 0.08752 0.09747 0.11633 0.11993 0.12539 Eigenvalues --- 0.12926 0.13969 0.14168 0.14795 0.15029 Eigenvalues --- 0.15881 0.15991 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16021 0.16171 0.17162 Eigenvalues --- 0.17461 0.19172 0.20812 0.21730 0.24509 Eigenvalues --- 0.24636 0.25175 0.29782 0.31381 0.32641 Eigenvalues --- 0.33368 0.33441 0.33452 0.33489 0.33565 Eigenvalues --- 0.33599 0.33646 0.33716 0.33751 0.33828 Eigenvalues --- 0.34193 0.34840 0.34967 0.34980 0.35023 Eigenvalues --- 0.35084 0.35279 0.37107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 RFO step: Lambda=-2.56648545D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.27150 -2.00000 0.66160 0.22026 -0.15336 Iteration 1 RMS(Cart)= 0.02399101 RMS(Int)= 0.00032339 Iteration 2 RMS(Cart)= 0.00032803 RMS(Int)= 0.00018947 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00018947 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.81561 -0.00061 -0.00474 -0.00282 -0.00763 3.80797 R2 4.21626 0.00072 -0.00093 0.00203 0.00112 4.21738 R3 4.24490 -0.00036 -0.00187 0.00069 -0.00116 4.24374 R4 3.80536 -0.00102 -0.00044 -0.00159 -0.00196 3.80340 R5 4.20802 0.00011 0.00895 0.00636 0.01527 4.22329 R6 3.45419 0.00023 0.00088 0.00026 0.00114 3.45533 R7 2.08355 0.00004 0.00015 0.00005 0.00020 2.08374 R8 2.08034 -0.00000 -0.00050 -0.00014 -0.00064 2.07970 R9 2.08195 0.00008 0.00021 -0.00005 0.00016 2.08211 R10 3.44621 0.00026 0.00064 0.00016 0.00080 3.44701 R11 2.08285 -0.00001 0.00004 -0.00005 -0.00001 2.08284 R12 2.08164 0.00008 0.00010 0.00003 0.00013 2.08176 R13 2.07948 0.00009 0.00024 0.00007 0.00031 2.07979 R14 3.45133 0.00006 0.00003 -0.00022 -0.00019 3.45113 R15 2.08306 0.00002 0.00006 -0.00004 0.00002 2.08309 R16 2.08061 0.00003 0.00000 -0.00018 -0.00017 2.08044 R17 2.08131 0.00008 0.00004 0.00029 0.00033 2.08164 R18 4.22166 0.00122 0.00141 0.00125 0.00267 4.22433 R19 2.69805 -0.00039 -0.00175 -0.00118 -0.00270 2.69536 R20 2.68323 0.00002 0.00050 0.00015 0.00112 2.68434 R21 2.05445 -0.00005 -0.00025 0.00009 -0.00016 2.05429 R22 4.20188 -0.00042 0.00676 0.00208 0.00856 4.21044 R23 2.69779 -0.00001 0.00132 0.00114 0.00283 2.70062 R24 2.05748 0.00007 -0.00002 -0.00003 -0.00005 2.05743 R25 4.13394 -0.00064 -0.00860 -0.00532 -0.01407 4.11986 R26 2.70505 -0.00004 0.00108 0.00053 0.00170 2.70676 R27 2.05923 -0.00002 -0.00015 0.00001 -0.00014 2.05910 R28 4.01760 -0.00058 -0.01231 -0.00759 -0.02007 3.99753 R29 2.71303 0.00044 -0.00033 -0.00080 -0.00055 2.71249 R30 2.05819 -0.00005 -0.00040 -0.00025 -0.00065 2.05755 R31 3.98052 -0.00091 -0.00606 -0.00574 -0.01201 3.96850 R32 2.05822 -0.00003 0.00022 0.00020 0.00043 2.05865 R33 4.06594 -0.00089 0.00305 -0.00111 0.00161 4.06755 A1 1.65598 -0.00024 -0.00024 -0.00156 -0.00186 1.65412 A2 1.79073 -0.00001 -0.00031 0.00041 -0.00023 1.79050 A3 1.79596 0.00029 0.00103 0.00080 0.00182 1.79778 A4 1.70284 -0.00021 -0.00796 -0.00627 -0.01445 1.68838 A5 1.93352 0.00016 -0.00063 -0.00101 -0.00164 1.93188 A6 1.92077 0.00013 0.00280 0.00183 0.00463 1.92541 A7 1.91152 -0.00016 -0.00081 -0.00056 -0.00138 1.91015 A8 1.90667 -0.00009 -0.00076 -0.00007 -0.00083 1.90584 A9 1.90095 -0.00003 -0.00075 -0.00033 -0.00108 1.89987 A10 1.88975 -0.00001 0.00013 0.00014 0.00027 1.89002 A11 1.93098 0.00012 0.00079 -0.00047 0.00032 1.93130 A12 1.90376 0.00007 0.00012 -0.00010 0.00002 1.90378 A13 1.91741 -0.00003 -0.00064 0.00052 -0.00012 1.91729 A14 1.91448 -0.00008 -0.00008 0.00018 0.00010 1.91458 A15 1.90672 -0.00004 -0.00033 -0.00006 -0.00039 1.90634 A16 1.89001 -0.00004 0.00012 -0.00006 0.00006 1.89008 A17 1.93139 -0.00007 -0.00227 -0.00168 -0.00395 1.92744 A18 1.91187 0.00004 0.00073 0.00136 0.00209 1.91396 A19 1.92212 0.00004 0.00153 -0.00013 0.00140 1.92352 A20 1.90727 -0.00001 -0.00023 0.00014 -0.00010 1.90717 A21 1.89965 0.00002 -0.00065 -0.00019 -0.00085 1.89881 A22 1.89098 -0.00001 0.00095 0.00054 0.00148 1.89247 A23 1.77915 -0.00014 -0.00225 -0.00171 -0.00396 1.77519 A24 1.78590 -0.00005 -0.00114 -0.00059 -0.00174 1.78416 A25 1.99362 0.00000 -0.00013 -0.00011 -0.00025 1.99337 A26 1.78989 -0.00012 -0.00143 0.00048 -0.00097 1.78892 A27 2.06086 0.00008 -0.00028 -0.00081 -0.00110 2.05976 A28 2.01659 0.00016 0.00440 0.00241 0.00682 2.02341 A29 1.87652 -0.00019 -0.00016 0.00016 -0.00001 1.87651 A30 2.20248 0.00013 0.00096 0.00033 0.00120 2.20368 A31 2.20312 0.00006 -0.00120 -0.00065 -0.00182 2.20130 A32 2.18226 0.00022 -0.00104 0.00082 -0.00013 2.18213 A33 1.89706 0.00043 0.00073 0.00000 0.00071 1.89778 A34 2.19761 -0.00024 -0.00198 -0.00099 -0.00303 2.19458 A35 2.18690 -0.00019 0.00158 0.00115 0.00278 2.18968 A36 2.13526 0.00018 0.00204 0.00125 0.00344 2.13870 A37 1.87862 -0.00021 -0.00089 -0.00043 -0.00118 1.87744 A38 2.20338 0.00029 0.00022 0.00078 0.00107 2.20444 A39 2.20117 -0.00008 0.00067 -0.00034 0.00013 2.20130 A40 2.14068 0.00030 -0.00045 0.00126 0.00095 2.14162 A41 1.87694 -0.00006 -0.00013 -0.00003 -0.00024 1.87670 A42 2.19660 0.00013 0.00152 0.00104 0.00249 2.19910 A43 2.20861 -0.00006 -0.00122 -0.00082 -0.00193 2.20668 A44 2.10039 0.00025 0.00270 0.00341 0.00624 2.10664 A45 1.89541 0.00002 0.00036 0.00024 0.00057 1.89598 A46 2.19013 -0.00018 -0.00059 -0.00024 -0.00082 2.18931 A47 2.19648 0.00016 0.00012 -0.00001 0.00013 2.19661 A48 2.11454 0.00008 -0.00021 0.00064 0.00051 2.11505 A49 1.56474 -0.00009 -0.00292 -0.00125 -0.00437 1.56037 A50 1.62594 -0.00020 0.00047 -0.00088 -0.00056 1.62537 A51 1.92554 -0.00023 -0.00383 -0.00424 -0.00776 1.91778 A52 2.57914 -0.00026 -0.00660 -0.00602 -0.01281 2.56633 A53 2.62909 0.00026 0.01617 0.01205 0.02845 2.65754 A54 1.94079 0.00012 0.01371 0.01020 0.02420 1.96500 A55 1.61383 -0.00015 0.00639 0.00360 0.01038 1.62421 A56 1.54408 -0.00003 0.00233 -0.00094 0.00080 1.54488 A57 1.75762 -0.00008 0.00778 0.00668 0.01492 1.77255 A58 1.61969 -0.00004 -0.00580 -0.00437 -0.00973 1.60996 A59 2.08722 -0.00017 -0.01319 -0.01079 -0.02399 2.06323 A60 2.74733 0.00004 -0.00636 -0.00507 -0.01204 2.73529 A61 2.36417 0.00001 0.01160 0.01035 0.02233 2.38650 A62 2.69906 0.00046 -0.00028 0.00273 0.00204 2.70109 A63 2.07718 0.00047 0.00662 0.00728 0.01403 2.09121 A64 1.57854 0.00019 -0.00335 0.00026 -0.00281 1.57573 A65 1.72028 -0.00007 -0.01232 -0.00760 -0.01984 1.70044 A66 2.36878 0.00007 -0.01451 -0.00968 -0.02409 2.34469 A67 1.12448 0.00025 0.00086 0.00075 0.00186 1.12634 A68 1.12920 0.00032 -0.00008 0.00044 0.00070 1.12991 A69 1.13420 0.00013 0.00242 0.00193 0.00465 1.13885 A70 1.11544 0.00006 0.00047 0.00083 0.00157 1.11700 A71 1.14241 0.00030 0.00151 0.00129 0.00304 1.14545 D1 -0.79317 -0.00004 0.00361 0.00343 0.00676 -0.78641 D2 1.15797 0.00010 0.00380 0.00266 0.00686 1.16483 D3 2.70168 0.00006 0.00594 0.00165 0.00742 2.70910 D4 -0.60993 0.00024 -0.00310 -0.00372 -0.00692 -0.61685 D5 -0.49497 0.00035 0.02013 0.01360 0.03308 -0.46189 D6 -1.89655 0.00016 0.00403 0.00374 0.00804 -1.88851 D7 -1.82831 -0.00008 -0.00540 -0.00561 -0.01130 -1.83960 D8 -1.20679 0.00009 -0.00780 -0.00777 -0.01565 -1.22243 D9 0.10088 0.00005 -0.01112 -0.00842 -0.01949 0.08140 D10 0.64363 0.00014 0.01107 0.00855 0.01964 0.66327 D11 -1.10468 -0.00005 -0.00807 -0.00670 -0.01488 -1.11956 D12 -2.73080 0.00015 -0.00862 -0.00586 -0.01443 -2.74522 D13 0.82621 -0.00031 -0.01213 -0.01085 -0.02274 0.80347 D14 1.47584 -0.00032 -0.01534 -0.01313 -0.02855 1.44729 D15 1.98786 -0.00006 -0.00647 -0.00596 -0.01239 1.97547 D16 1.65203 0.00040 0.02451 0.02123 0.04487 1.69690 D17 0.52132 -0.00036 -0.00138 -0.00231 -0.00321 0.51811 D18 0.97477 -0.00010 0.00057 0.00098 0.00156 0.97633 D19 -0.87314 0.00007 0.00306 0.00114 0.00420 -0.86894 D20 -3.06546 -0.00010 -0.00153 -0.00138 -0.00291 -3.06838 D21 3.08518 -0.00003 0.00106 0.00145 0.00251 3.08769 D22 1.23727 0.00014 0.00354 0.00161 0.00515 1.24242 D23 -0.95505 -0.00003 -0.00105 -0.00091 -0.00196 -0.95701 D24 -1.12247 -0.00006 0.00243 0.00239 0.00481 -1.11765 D25 -2.97038 0.00011 0.00492 0.00254 0.00745 -2.96292 D26 1.12048 -0.00006 0.00032 0.00002 0.00034 1.12083 D27 -0.80088 0.00001 -0.00008 -0.00133 -0.00141 -0.80228 D28 1.04392 -0.00011 -0.00235 -0.00232 -0.00467 1.03926 D29 -3.00043 0.00006 0.00210 0.00074 0.00283 -2.99760 D30 1.30654 0.00003 0.00039 -0.00146 -0.00107 1.30547 D31 -3.13185 -0.00010 -0.00188 -0.00246 -0.00433 -3.13618 D32 -0.89301 0.00008 0.00258 0.00060 0.00317 -0.88985 D33 -2.90751 -0.00000 0.00024 -0.00129 -0.00105 -2.90856 D34 -1.06270 -0.00012 -0.00203 -0.00228 -0.00431 -1.06702 D35 1.17613 0.00005 0.00242 0.00077 0.00319 1.17932 D36 0.93900 -0.00005 0.00491 0.00302 0.00792 0.94692 D37 -0.90059 0.00014 0.00804 0.00488 0.01292 -0.88767 D38 3.11620 0.00002 0.00653 0.00389 0.01042 3.12662 D39 3.04296 -0.00008 0.00364 0.00300 0.00664 3.04961 D40 1.20337 0.00011 0.00678 0.00486 0.01164 1.21501 D41 -1.06302 -0.00001 0.00526 0.00387 0.00914 -1.05388 D42 -1.16214 -0.00005 0.00620 0.00442 0.01062 -1.15152 D43 -3.00173 0.00014 0.00933 0.00628 0.01561 -2.98612 D44 1.01506 0.00002 0.00782 0.00530 0.01311 1.02817 D45 -2.51681 0.00020 0.00920 0.00897 0.01838 -2.49843 D46 -0.95356 0.00011 0.00641 0.00769 0.01406 -0.93949 D47 1.00435 0.00022 0.03047 0.02438 0.05503 1.05938 D48 0.65835 0.00005 0.00105 0.00214 0.00325 0.66160 D49 1.13365 -0.00006 -0.00672 -0.00311 -0.00987 1.12377 D50 1.81166 0.00012 -0.00331 -0.00034 -0.00379 1.80787 D51 2.07699 0.00061 0.00228 0.00640 0.00847 2.08546 D52 -0.42573 0.00008 0.00572 0.00580 0.01172 -0.41401 D53 1.13752 -0.00001 0.00293 0.00452 0.00740 1.14492 D54 3.09543 0.00009 0.02699 0.02122 0.04837 -3.13939 D55 2.74942 -0.00007 -0.00243 -0.00102 -0.00341 2.74601 D56 -3.05846 -0.00018 -0.01021 -0.00627 -0.01653 -3.07499 D57 -2.38045 -0.00000 -0.00680 -0.00351 -0.01044 -2.39089 D58 -2.11512 0.00049 -0.00121 0.00323 0.00181 -2.11331 D59 1.70125 0.00013 0.00746 0.00799 0.01567 1.71692 D60 -3.01868 0.00005 0.00467 0.00672 0.01135 -3.00734 D61 -1.06078 0.00015 0.02873 0.02341 0.05232 -1.00846 D62 -1.40678 -0.00002 -0.00069 0.00117 0.00054 -1.40625 D63 -0.93148 -0.00013 -0.00846 -0.00408 -0.01259 -0.94407 D64 -0.25347 0.00005 -0.00505 -0.00132 -0.00650 -0.25997 D65 0.01186 0.00054 0.00054 0.00543 0.00575 0.01762 D66 0.01632 -0.00004 0.00425 0.00277 0.00706 0.02338 D67 -3.06681 -0.00008 -0.00198 -0.00026 -0.00216 -3.06896 D68 3.11067 -0.00001 -0.00449 -0.00082 -0.00535 3.10531 D69 0.02754 -0.00005 -0.01072 -0.00386 -0.01457 0.01297 D70 -0.02030 0.00001 -0.00383 -0.00233 -0.00617 -0.02647 D71 3.07184 0.00007 -0.00608 -0.00240 -0.00853 3.06331 D72 -3.11462 -0.00002 0.00485 0.00122 0.00612 -3.10851 D73 -0.02249 0.00004 0.00260 0.00116 0.00375 -0.01873 D74 0.93545 -0.00025 -0.01942 -0.01489 -0.03443 0.90102 D75 -0.69884 -0.00006 -0.01838 -0.01519 -0.03362 -0.73246 D76 -2.61169 -0.00023 -0.04167 -0.03083 -0.07258 -2.68427 D77 -2.75511 0.00010 -0.00032 -0.00024 -0.00049 -2.75560 D78 2.76041 0.00007 -0.00233 -0.00153 -0.00379 2.75661 D79 -0.00608 0.00005 -0.00304 -0.00214 -0.00525 -0.01133 D80 -3.14113 -0.00016 -0.00466 -0.00404 -0.00868 3.13337 D81 3.07749 0.00009 0.00297 0.00078 0.00369 3.08118 D82 -0.05756 -0.00012 0.00136 -0.00112 0.00027 -0.05729 D83 1.95069 -0.00042 -0.03546 -0.02676 -0.06181 1.88888 D84 0.31359 -0.00015 -0.01975 -0.01653 -0.03676 0.27682 D85 -1.25377 -0.00011 -0.01953 -0.01337 -0.03277 -1.28654 D86 -2.75364 0.00014 -0.00221 -0.00131 -0.00342 -2.75706 D87 2.76413 -0.00013 -0.00169 -0.00115 -0.00289 2.76123 D88 -0.00641 -0.00004 0.00067 0.00069 0.00141 -0.00500 D89 -3.10183 -0.00027 -0.00266 -0.00364 -0.00626 -3.10809 D90 3.12865 0.00017 0.00227 0.00259 0.00483 3.13349 D91 0.03324 -0.00006 -0.00106 -0.00175 -0.00284 0.03040 D92 -2.00336 -0.00017 -0.01605 -0.01381 -0.03006 -2.03342 D93 1.23839 -0.00011 -0.01651 -0.01318 -0.03004 1.20836 D94 -0.30608 -0.00018 -0.01746 -0.01232 -0.02960 -0.33568 D95 2.77427 0.00002 0.00023 0.00102 0.00126 2.77552 D96 -2.77725 0.00004 -0.00106 0.00055 -0.00037 -2.77762 D97 0.01662 0.00002 0.00196 0.00102 0.00295 0.01957 D98 -3.07529 -0.00002 0.00423 0.00110 0.00536 -3.06993 D99 3.11163 0.00026 0.00544 0.00545 0.01081 3.12244 D100 0.01972 0.00022 0.00770 0.00553 0.01322 0.03294 D101 -0.97596 -0.00005 -0.00873 -0.00799 -0.01653 -0.99249 D102 2.58009 -0.00052 -0.04176 -0.03659 -0.07773 2.50235 D103 0.71330 -0.00027 -0.01061 -0.01004 -0.02093 0.69237 D104 -2.77754 0.00017 0.00111 0.00075 0.00168 -2.77586 D105 2.77450 0.00026 0.00205 0.00128 0.00312 2.77762 D106 -0.02293 -0.00012 -0.01593 -0.01317 -0.02898 -0.05191 D107 -1.62884 0.00016 -0.01919 -0.01587 -0.03544 -1.66428 D108 1.67134 -0.00055 -0.01131 -0.01235 -0.02347 1.64788 D109 -2.76622 0.00016 0.00198 0.00110 0.00315 -2.76308 D110 2.76851 0.00012 0.00006 -0.00004 -0.00000 2.76850 Item Value Threshold Converged? Maximum Force 0.001224 0.000450 NO RMS Force 0.000242 0.000300 YES Maximum Displacement 0.123104 0.001800 NO RMS Displacement 0.024016 0.001200 NO Predicted change in Energy=-1.129125D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.892947 -0.773793 -1.584849 2 16 0 -2.755433 -0.302713 -0.976714 3 16 0 -2.619160 -0.546854 1.251505 4 16 0 -0.670904 -0.958907 1.543680 5 6 0 2.783517 -1.063626 1.537261 6 6 0 1.845108 -2.519063 -0.704537 7 6 0 3.354137 -0.136247 -1.090882 8 15 0 1.984262 -0.808227 -0.087332 9 6 0 -1.043806 2.283934 0.403731 10 6 0 0.020853 2.141097 1.342075 11 6 0 1.258962 2.103653 0.629309 12 6 0 0.957408 2.209187 -0.766960 13 6 0 -0.469109 2.303767 -0.895166 14 1 0 3.729688 -1.618236 1.423034 15 1 0 2.987468 -0.095486 2.019209 16 1 0 2.109549 -1.640143 2.190993 17 1 0 2.790942 -3.064675 -0.554435 18 1 0 1.031669 -3.031019 -0.166216 19 1 0 1.597892 -2.510569 -1.776956 20 1 0 4.225382 -0.810522 -1.053468 21 1 0 3.026866 -0.023052 -2.135923 22 1 0 3.654501 0.853108 -0.710903 23 1 0 -2.105600 2.311177 0.635246 24 1 0 -0.091545 2.028569 2.419140 25 1 0 2.252497 2.008878 1.066564 26 1 0 -1.025134 2.332554 -1.831529 27 1 0 1.679472 2.182213 -1.581451 28 25 0 0.127722 0.434526 -0.010404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.015093 0.000000 3 S 3.328095 2.245692 0.000000 4 S 3.141857 3.335901 2.012674 0.000000 5 C 4.831973 6.130173 5.434853 3.456014 0.000000 6 C 3.364203 5.113830 5.257889 3.717375 2.832767 7 C 4.322984 6.112903 6.429280 4.880434 2.844780 8 P 3.243775 4.848840 4.801280 3.119745 1.828481 9 C 3.650603 3.395001 3.348704 3.457537 5.209554 10 C 4.230662 4.365403 3.768680 3.182640 4.235642 11 C 4.220533 4.948259 4.738369 3.733595 3.630468 12 C 3.604292 4.487630 4.945887 4.245854 4.399479 13 C 3.182244 3.468092 4.166168 4.078448 5.275946 14 H 5.579355 7.038905 6.440897 4.451346 1.102669 15 H 5.339191 6.480695 5.676917 3.788840 1.100530 16 H 4.901278 5.957443 4.943542 2.934964 1.101804 17 H 4.458804 6.210397 6.234585 4.562973 2.894728 18 H 3.288121 4.737373 4.637840 3.180589 3.137108 19 H 3.042627 4.946358 5.550791 4.310651 3.805705 20 H 5.145971 6.999682 7.227045 5.544440 2.975720 21 H 4.028924 5.903978 6.605047 5.299887 3.825479 22 H 4.908143 6.518729 6.720845 5.203428 3.080052 23 H 3.989535 3.138967 2.968478 3.684706 6.008859 24 H 4.952515 4.905404 3.792758 3.166560 4.313393 25 H 4.966596 5.881990 5.504454 4.193050 3.153382 26 H 3.118928 3.266385 4.509657 4.727709 6.114622 27 H 3.918587 5.119467 5.826807 5.015710 4.634733 28 Mn 2.231743 3.128874 3.178188 2.234868 3.419499 6 7 8 9 10 6 C 0.000000 7 C 2.846795 0.000000 8 P 1.824079 1.826261 0.000000 9 C 5.713393 5.237657 4.355663 0.000000 10 C 5.406812 4.713423 3.820562 1.426321 0.000000 11 C 4.846876 3.516527 3.085236 2.320803 1.429109 12 C 4.811263 3.369020 3.259005 2.319690 2.308636 13 C 5.352721 4.539733 4.044271 1.420494 2.296033 14 H 2.981558 2.942296 2.446188 6.249173 5.281534 15 H 3.820668 3.131897 2.439660 4.952028 3.776456 16 H 3.037519 3.818561 2.428692 5.341941 4.402396 17 H 1.102191 3.029960 2.441409 6.650639 6.194369 18 H 1.101622 3.824731 2.419599 5.734210 5.481558 19 H 1.100577 3.031914 2.429419 5.892472 5.818368 20 H 2.950690 1.102323 2.440501 6.281993 5.668223 21 H 3.110544 1.100922 2.429042 5.323758 5.080957 22 H 3.826941 1.101556 2.436919 5.036245 4.367726 23 H 6.382345 6.227209 5.194205 1.087082 2.247295 24 H 5.847130 5.373956 4.317266 2.243633 1.088745 25 H 4.879038 3.235698 3.056061 3.373518 2.252471 26 H 5.748616 5.081491 4.686490 2.235866 3.347014 27 H 4.785228 2.901795 3.356787 3.371578 3.361504 28 Mn 3.486391 3.450068 2.235418 2.228070 2.180139 11 12 13 14 15 11 C 0.000000 12 C 1.432354 0.000000 13 C 2.313071 1.435385 0.000000 14 H 4.537284 5.208721 6.195648 0.000000 15 H 3.123423 4.146734 5.118391 1.795852 0.000000 16 H 4.144679 4.989414 5.632786 1.793068 1.784999 17 H 5.519042 5.587543 6.290008 2.623703 3.934254 18 H 5.200902 5.275052 5.589602 3.435256 4.149529 19 H 5.214981 4.868923 5.312992 3.947246 4.708973 20 H 4.485956 4.458743 5.635788 2.651636 3.388961 21 H 3.910865 3.337606 4.378973 3.962920 4.155950 22 H 3.016394 3.019338 4.375216 3.266019 2.966189 23 H 3.370961 3.370252 2.240607 7.078946 5.800579 24 H 2.243435 3.359189 3.347075 5.375242 3.761897 25 H 1.089627 2.253706 3.367860 3.932572 2.424059 26 H 3.365295 2.253663 1.089389 6.986362 6.068322 27 H 2.251767 1.088807 2.258796 5.260582 4.456851 28 Mn 2.115401 2.100042 2.152457 4.386655 3.546603 16 17 18 19 20 16 H 0.000000 17 H 3.167170 0.000000 18 H 2.941564 1.801912 0.000000 19 H 4.094393 1.795817 1.784925 0.000000 20 H 3.961256 2.718062 3.989690 3.212056 0.000000 21 H 4.709422 3.436311 4.111985 2.891118 1.796735 22 H 4.126037 4.014878 4.718302 4.084169 1.791905 23 H 5.983374 7.368260 6.246908 6.540933 7.257968 24 H 4.284427 6.564450 5.791814 6.408213 6.225375 25 H 3.821012 5.353364 5.330172 5.379547 4.041760 26 H 6.464460 6.732272 5.980938 5.508093 6.168649 27 H 5.387644 5.460766 5.440618 4.697562 3.964453 28 Mn 3.616357 4.430928 3.584886 3.735732 4.407828 21 22 23 24 25 21 H 0.000000 22 H 1.786690 0.000000 23 H 6.282532 6.092359 0.000000 24 H 5.889162 5.021128 2.705284 0.000000 25 H 3.870957 2.541811 4.389810 2.706360 0.000000 26 H 4.696834 5.034237 2.693110 4.362588 4.387092 27 H 2.643124 2.534780 4.388296 4.377765 2.714845 28 Mn 3.623844 3.619956 2.987709 2.914058 2.855366 26 27 28 26 H 0.000000 27 H 2.720301 0.000000 28 Mn 2.871947 2.816119 0.000000 Stoichiometry C8H14MnPS4 Framework group C1[X(C8H14MnPS4)] Deg. of freedom 78 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 -0.748875 -0.887162 -1.629850 2 16 0 -2.670846 -0.621063 -1.085960 3 16 0 -2.579938 -0.825389 1.148569 4 16 0 -0.608306 -1.013939 1.506300 5 6 0 2.834674 -0.731746 1.607741 6 6 0 2.136898 -2.306090 -0.641508 7 6 0 3.382601 0.226415 -1.014182 8 15 0 2.064593 -0.584137 -0.044085 9 6 0 -1.303447 2.154902 0.310562 10 6 0 -0.260231 2.141730 1.283145 11 6 0 0.996615 2.235616 0.609441 12 6 0 0.730236 2.292327 -0.796782 13 6 0 -0.693069 2.225454 -0.970166 14 1 0 3.839942 -1.178216 1.530411 15 1 0 2.913851 0.258058 2.082276 16 1 0 2.208485 -1.373231 2.248331 17 1 0 3.132329 -2.740925 -0.454794 18 1 0 1.368697 -2.900212 -0.121454 19 1 0 1.924891 -2.336381 -1.721047 20 1 0 4.321910 -0.345774 -0.940606 21 1 0 3.078530 0.291493 -2.070276 22 1 0 3.558454 1.247028 -0.638882 23 1 0 -2.368554 2.065623 0.508862 24 1 0 -0.393964 2.028476 2.357693 25 1 0 1.979946 2.257069 1.078364 26 1 0 -1.218438 2.182199 -1.923520 27 1 0 1.476624 2.337856 -1.588193 28 25 0 0.079607 0.443928 -0.041614 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5668586 0.3613983 0.3235804 Standard basis: def2TZVPP (5D, 7F) There are 818 symmetry adapted cartesian basis functions of A symmetry. There are 718 symmetry adapted basis functions of A symmetry. 718 basis functions, 1121 primitive gaussians, 818 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2172.7466518937 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 28. 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= 33930 NPrTT= 100133 LenC2= 31381 LenP2D= 68401. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 718 RedAO= T EigKep= 2.27D-05 NBF= 718 NBsUse= 718 1.00D-06 EigRej= -1.00D+00 NBFU= 718 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999995 0.001709 0.002288 -0.001107 Ang= 0.35 deg. ExpMin= 3.93D-02 ExpMax= 2.77D+05 ExpMxC= 2.68D+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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 15677388. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 359. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1734 596. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 359. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 1035 148. Error on total polarization charges = 0.01950 SCF Done: E(RMN15L) = -3398.05879680 A.U. after 13 cycles NFock= 13 Conv=0.90D-08 -V/T= 2.0030 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 100133 LenC2= 31381 LenP2D= 68401. 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 -0.000544699 -0.000579056 -0.000769231 2 16 -0.000071959 0.000252820 -0.000300703 3 16 0.001156174 -0.000220744 0.000569420 4 16 -0.000457963 0.000032928 -0.000157256 5 6 0.000028344 -0.000533580 -0.000012565 6 6 0.000245128 0.000025419 -0.000175935 7 6 0.000266181 -0.000008637 0.000324670 8 15 0.000017831 -0.001130404 -0.001158401 9 6 -0.000033857 -0.000921888 -0.000109162 10 6 -0.000360833 0.000444812 -0.000871365 11 6 -0.000311003 -0.000513573 0.000172136 12 6 0.000186850 -0.001336064 0.000208317 13 6 -0.000618072 -0.001427203 -0.000321866 14 1 -0.000010321 -0.000031701 0.000063576 15 1 -0.000033607 0.000080863 0.000033315 16 1 -0.000049656 -0.000010586 0.000000957 17 1 -0.000025732 -0.000014050 -0.000013447 18 1 -0.000026437 -0.000058853 0.000015714 19 1 -0.000081342 -0.000056574 -0.000029037 20 1 -0.000006847 -0.000014176 -0.000026441 21 1 0.000028461 0.000063475 -0.000012159 22 1 -0.000064600 0.000060181 0.000071926 23 1 0.000041301 0.000344870 -0.000032499 24 1 -0.000178223 -0.000081478 0.000078630 25 1 0.000082028 0.000367613 -0.000014950 26 1 0.000045501 0.000113424 0.000065863 27 1 0.000207537 0.000512468 0.000152111 28 25 0.000569814 0.004639694 0.002248380 ------------------------------------------------------------------- Cartesian Forces: Max 0.004639694 RMS 0.000697301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001176977 RMS 0.000235492 Search for a local minimum. Step number 8 out of a maximum of 168 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 5 6 7 8 DE= -2.33D-04 DEPred=-1.13D-04 R= 2.06D+00 TightC=F SS= 1.41D+00 RLast= 2.26D-01 DXNew= 1.3163D+00 6.7653D-01 Trust test= 2.06D+00 RLast= 2.26D-01 DXMaxT set to 7.83D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00290 0.00883 0.00897 0.00944 0.01978 Eigenvalues --- 0.02882 0.03102 0.03207 0.03501 0.03588 Eigenvalues --- 0.03642 0.03729 0.04261 0.04568 0.04654 Eigenvalues --- 0.04723 0.04881 0.04955 0.05188 0.05270 Eigenvalues --- 0.05376 0.05629 0.05946 0.05988 0.06019 Eigenvalues --- 0.06083 0.06098 0.06208 0.06357 0.08180 Eigenvalues --- 0.08548 0.09791 0.11645 0.12020 0.12544 Eigenvalues --- 0.12914 0.13960 0.14186 0.14859 0.15460 Eigenvalues --- 0.15963 0.15993 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16037 0.16482 0.16860 Eigenvalues --- 0.18277 0.19156 0.20858 0.21471 0.24508 Eigenvalues --- 0.24612 0.25012 0.29749 0.31353 0.32623 Eigenvalues --- 0.33436 0.33449 0.33477 0.33529 0.33571 Eigenvalues --- 0.33598 0.33681 0.33738 0.33751 0.33876 Eigenvalues --- 0.34323 0.34844 0.34976 0.34981 0.35022 Eigenvalues --- 0.35098 0.35234 0.36480 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 RFO step: Lambda=-1.94129652D-04. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.88243 -2.00000 1.33850 -0.17054 -0.05039 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.02294711 RMS(Int)= 0.00027635 Iteration 2 RMS(Cart)= 0.00034655 RMS(Int)= 0.00010355 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00010355 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.80797 0.00005 -0.00054 -0.00502 -0.00556 3.80241 R2 4.21738 0.00096 0.00658 0.00521 0.01178 4.22916 R3 4.24374 0.00038 0.00167 0.00159 0.00327 4.24701 R4 3.80340 -0.00109 -0.00286 -0.00280 -0.00564 3.79776 R5 4.22329 -0.00013 0.00080 0.01207 0.01286 4.23615 R6 3.45533 0.00012 0.00031 0.00062 0.00093 3.45625 R7 2.08374 -0.00000 -0.00005 0.00013 0.00008 2.08382 R8 2.07970 0.00008 0.00008 -0.00018 -0.00010 2.07960 R9 2.08211 0.00004 0.00009 -0.00003 0.00006 2.08217 R10 3.44701 0.00016 0.00036 0.00040 0.00076 3.44777 R11 2.08284 -0.00002 -0.00009 0.00005 -0.00004 2.08280 R12 2.08176 0.00005 0.00009 0.00004 0.00013 2.08189 R13 2.07979 0.00004 0.00012 0.00010 0.00022 2.08000 R14 3.45113 0.00001 -0.00021 -0.00027 -0.00048 3.45065 R15 2.08309 0.00000 -0.00005 0.00005 -0.00001 2.08308 R16 2.08044 0.00001 -0.00004 -0.00019 -0.00023 2.08021 R17 2.08164 0.00006 0.00034 0.00005 0.00039 2.08203 R18 4.22433 0.00118 0.00543 0.00442 0.00985 4.23417 R19 2.69536 -0.00035 -0.00089 -0.00205 -0.00313 2.69222 R20 2.68434 -0.00024 0.00081 0.00025 0.00141 2.68575 R21 2.05429 -0.00004 0.00003 -0.00018 -0.00015 2.05414 R22 4.21044 -0.00039 -0.00210 0.00136 -0.00080 4.20965 R23 2.70062 0.00000 0.00057 0.00179 0.00243 2.70306 R24 2.05743 0.00010 0.00016 0.00013 0.00029 2.05772 R25 4.11986 -0.00016 -0.00107 -0.01062 -0.01168 4.10819 R26 2.70676 -0.00016 -0.00039 0.00168 0.00137 2.70812 R27 2.05910 0.00004 0.00007 0.00009 0.00016 2.05925 R28 3.99753 -0.00010 -0.00280 -0.01492 -0.01772 3.97981 R29 2.71249 0.00024 0.00098 -0.00096 0.00025 2.71273 R30 2.05755 0.00001 -0.00010 -0.00032 -0.00042 2.05713 R31 3.96850 -0.00060 -0.00559 -0.01001 -0.01573 3.95278 R32 2.05865 -0.00008 -0.00011 0.00019 0.00008 2.05873 R33 4.06755 -0.00084 -0.00606 -0.00364 -0.00988 4.05768 A1 1.65412 -0.00043 -0.00248 -0.00262 -0.00512 1.64900 A2 1.79050 -0.00005 -0.00005 0.00059 0.00053 1.79103 A3 1.79778 0.00025 0.00079 0.00116 0.00198 1.79976 A4 1.68838 -0.00010 -0.00254 -0.00932 -0.01190 1.67648 A5 1.93188 0.00012 0.00006 -0.00105 -0.00100 1.93088 A6 1.92541 -0.00004 0.00077 0.00204 0.00280 1.92821 A7 1.91015 -0.00007 -0.00082 -0.00041 -0.00122 1.90892 A8 1.90584 0.00000 0.00034 -0.00028 0.00006 1.90590 A9 1.89987 -0.00002 -0.00011 -0.00075 -0.00085 1.89902 A10 1.89002 0.00002 -0.00026 0.00044 0.00019 1.89021 A11 1.93130 0.00002 -0.00008 -0.00061 -0.00069 1.93061 A12 1.90378 0.00002 0.00009 -0.00040 -0.00031 1.90347 A13 1.91729 0.00008 0.00044 0.00099 0.00143 1.91872 A14 1.91458 -0.00004 -0.00001 -0.00004 -0.00005 1.91453 A15 1.90634 -0.00002 0.00015 -0.00021 -0.00006 1.90628 A16 1.89008 -0.00006 -0.00061 0.00029 -0.00032 1.88976 A17 1.92744 0.00003 -0.00084 -0.00179 -0.00264 1.92481 A18 1.91396 0.00009 0.00112 0.00176 0.00289 1.91685 A19 1.92352 -0.00016 -0.00086 -0.00038 -0.00124 1.92228 A20 1.90717 -0.00003 0.00017 0.00021 0.00038 1.90755 A21 1.89881 0.00006 0.00044 -0.00065 -0.00022 1.89858 A22 1.89247 0.00000 -0.00002 0.00089 0.00088 1.89334 A23 1.77519 -0.00013 -0.00171 -0.00268 -0.00439 1.77080 A24 1.78416 -0.00006 -0.00035 -0.00179 -0.00214 1.78203 A25 1.99337 0.00008 0.00035 -0.00056 -0.00022 1.99314 A26 1.78892 0.00003 0.00056 0.00025 0.00081 1.78973 A27 2.05976 0.00003 -0.00069 0.00007 -0.00064 2.05912 A28 2.02341 0.00003 0.00155 0.00388 0.00543 2.02884 A29 1.87651 -0.00008 0.00002 0.00029 0.00028 1.87679 A30 2.20368 0.00006 0.00002 0.00060 0.00071 2.20440 A31 2.20130 0.00002 -0.00011 -0.00120 -0.00126 2.20004 A32 2.18213 0.00018 0.00225 0.00189 0.00418 2.18631 A33 1.89778 0.00025 0.00037 0.00037 0.00086 1.89864 A34 2.19458 -0.00017 -0.00113 -0.00200 -0.00323 2.19135 A35 2.18968 -0.00008 0.00069 0.00179 0.00252 2.19220 A36 2.13870 0.00014 0.00125 0.00172 0.00303 2.14173 A37 1.87744 -0.00017 -0.00013 -0.00104 -0.00114 1.87630 A38 2.20444 0.00023 0.00097 0.00112 0.00205 2.20649 A39 2.20130 -0.00007 -0.00083 -0.00007 -0.00091 2.20039 A40 2.14162 0.00030 0.00357 0.00159 0.00522 2.14685 A41 1.87670 -0.00004 0.00009 -0.00010 -0.00008 1.87662 A42 2.19910 0.00008 0.00030 0.00127 0.00146 2.20055 A43 2.20668 -0.00004 -0.00017 -0.00092 -0.00101 2.20567 A44 2.10664 0.00018 0.00429 0.00674 0.01105 2.11769 A45 1.89598 0.00003 -0.00040 0.00036 -0.00010 1.89589 A46 2.18931 -0.00017 -0.00006 -0.00040 -0.00037 2.18894 A47 2.19661 0.00015 0.00056 0.00007 0.00059 2.19720 A48 2.11505 0.00001 0.00107 0.00151 0.00259 2.11764 A49 1.56037 0.00011 -0.00049 -0.00267 -0.00317 1.55720 A50 1.62537 -0.00041 -0.00220 -0.00210 -0.00445 1.62093 A51 1.91778 -0.00021 -0.00244 -0.00721 -0.00955 1.90824 A52 2.56633 -0.00023 -0.00393 -0.01082 -0.01446 2.55187 A53 2.65754 0.00001 0.00499 0.02005 0.02502 2.68256 A54 1.96500 -0.00001 0.00422 0.01675 0.02101 1.98601 A55 1.62421 -0.00021 0.00034 0.00573 0.00609 1.63030 A56 1.54488 -0.00033 -0.00303 -0.00193 -0.00526 1.53962 A57 1.77255 -0.00000 0.00344 0.01139 0.01485 1.78740 A58 1.60996 0.00002 -0.00075 -0.00634 -0.00695 1.60301 A59 2.06323 -0.00013 -0.00456 -0.01740 -0.02193 2.04130 A60 2.73529 -0.00004 -0.00243 -0.00881 -0.01142 2.72387 A61 2.38650 0.00004 0.00525 0.01708 0.02242 2.40892 A62 2.70109 0.00068 0.00384 0.00495 0.00898 2.71008 A63 2.09121 0.00064 0.00605 0.01326 0.01917 2.11038 A64 1.57573 0.00057 0.00359 0.00150 0.00511 1.58084 A65 1.70044 0.00033 -0.00112 -0.01174 -0.01265 1.68779 A66 2.34469 0.00036 -0.00191 -0.01544 -0.01718 2.32751 A67 1.12634 0.00011 0.00081 0.00203 0.00291 1.12925 A68 1.12991 0.00017 0.00137 0.00121 0.00274 1.13265 A69 1.13885 0.00000 0.00101 0.00361 0.00470 1.14355 A70 1.11700 -0.00002 0.00104 0.00191 0.00303 1.12003 A71 1.14545 0.00016 0.00158 0.00305 0.00475 1.15021 D1 -0.78641 -0.00003 0.00076 0.00391 0.00461 -0.78180 D2 1.16483 0.00010 0.00180 0.00433 0.00621 1.17104 D3 2.70910 -0.00023 -0.00126 0.00227 0.00084 2.70993 D4 -0.61685 0.00007 -0.00153 -0.00634 -0.00780 -0.62466 D5 -0.46189 -0.00009 0.00368 0.02094 0.02452 -0.43736 D6 -1.88851 0.00023 0.00341 0.00700 0.01059 -1.87793 D7 -1.83960 -0.00004 -0.00300 -0.00935 -0.01244 -1.85204 D8 -1.22243 0.00006 -0.00340 -0.01285 -0.01631 -1.23875 D9 0.08140 0.00023 -0.00168 -0.01155 -0.01323 0.06817 D10 0.66327 -0.00002 0.00316 0.01222 0.01539 0.67867 D11 -1.11956 -0.00012 -0.00292 -0.00968 -0.01267 -1.13223 D12 -2.74522 0.00029 -0.00074 -0.00768 -0.00839 -2.75361 D13 0.80347 -0.00030 -0.00538 -0.01690 -0.02220 0.78127 D14 1.44729 -0.00034 -0.00668 -0.02094 -0.02752 1.41977 D15 1.97547 -0.00018 -0.00327 -0.00887 -0.01210 1.96337 D16 1.69690 0.00026 0.00975 0.03298 0.04251 1.73941 D17 0.51811 -0.00030 -0.00257 -0.00312 -0.00567 0.51244 D18 0.97633 -0.00002 -0.00021 0.00235 0.00214 0.97847 D19 -0.86894 0.00000 -0.00024 0.00334 0.00310 -0.86584 D20 -3.06838 -0.00003 -0.00212 0.00011 -0.00201 -3.07039 D21 3.08769 0.00003 0.00075 0.00266 0.00342 3.09111 D22 1.24242 0.00005 0.00073 0.00365 0.00438 1.24680 D23 -0.95701 0.00002 -0.00116 0.00042 -0.00074 -0.95775 D24 -1.11765 -0.00002 0.00040 0.00420 0.00460 -1.11306 D25 -2.96292 0.00000 0.00038 0.00518 0.00556 -2.95737 D26 1.12083 -0.00004 -0.00151 0.00196 0.00044 1.12127 D27 -0.80228 0.00003 -0.00174 -0.00175 -0.00349 -0.80578 D28 1.03926 -0.00006 -0.00244 -0.00435 -0.00680 1.03246 D29 -2.99760 0.00002 -0.00038 0.00110 0.00072 -2.99688 D30 1.30547 0.00002 -0.00174 -0.00244 -0.00418 1.30129 D31 -3.13618 -0.00007 -0.00244 -0.00505 -0.00749 3.13952 D32 -0.88985 0.00000 -0.00038 0.00041 0.00003 -0.88982 D33 -2.90856 0.00000 -0.00217 -0.00174 -0.00391 -2.91246 D34 -1.06702 -0.00009 -0.00287 -0.00434 -0.00721 -1.07423 D35 1.17932 -0.00001 -0.00080 0.00111 0.00030 1.17962 D36 0.94692 -0.00008 0.00095 0.00561 0.00656 0.95348 D37 -0.88767 0.00007 0.00270 0.00891 0.01161 -0.87606 D38 3.12662 -0.00001 0.00206 0.00591 0.00796 3.13458 D39 3.04961 -0.00003 0.00135 0.00587 0.00721 3.05682 D40 1.21501 0.00011 0.00309 0.00916 0.01226 1.22727 D41 -1.05388 0.00004 0.00246 0.00616 0.00862 -1.04527 D42 -1.15152 -0.00007 0.00151 0.00782 0.00932 -1.14220 D43 -2.98612 0.00007 0.00326 0.01111 0.01437 -2.97174 D44 1.02817 -0.00000 0.00262 0.00811 0.01073 1.03890 D45 -2.49843 0.00010 0.00595 0.01516 0.02117 -2.47726 D46 -0.93949 0.00021 0.00535 0.01243 0.01785 -0.92165 D47 1.05938 0.00007 0.01078 0.04137 0.05246 1.11184 D48 0.66160 0.00003 0.00274 0.00391 0.00644 0.66803 D49 1.12377 0.00006 0.00071 -0.00500 -0.00420 1.11957 D50 1.80787 0.00015 0.00218 -0.00014 0.00199 1.80986 D51 2.08546 0.00073 0.00834 0.01196 0.02004 2.10550 D52 -0.41401 0.00001 0.00330 0.01099 0.01434 -0.39967 D53 1.14492 0.00012 0.00270 0.00826 0.01102 1.15594 D54 -3.13939 -0.00002 0.00813 0.03719 0.04563 -3.09375 D55 2.74601 -0.00006 0.00008 -0.00027 -0.00039 2.74562 D56 -3.07499 -0.00003 -0.00194 -0.00918 -0.01103 -3.08602 D57 -2.39089 0.00006 -0.00047 -0.00432 -0.00484 -2.39573 D58 -2.11331 0.00065 0.00569 0.00778 0.01321 -2.10010 D59 1.71692 0.00010 0.00494 0.01503 0.02003 1.73695 D60 -3.00734 0.00021 0.00435 0.01230 0.01671 -2.99063 D61 -1.00846 0.00007 0.00977 0.04124 0.05132 -0.95714 D62 -1.40625 0.00003 0.00173 0.00378 0.00530 -1.40095 D63 -0.94407 0.00006 -0.00030 -0.00513 -0.00534 -0.94941 D64 -0.25997 0.00015 0.00118 -0.00027 0.00085 -0.25912 D65 0.01762 0.00074 0.00733 0.01183 0.01890 0.03652 D66 0.02338 -0.00005 0.00065 0.00400 0.00461 0.02800 D67 -3.06896 -0.00003 0.00082 0.00035 0.00116 -3.06781 D68 3.10531 0.00012 0.00159 -0.00149 0.00009 3.10540 D69 0.01297 0.00014 0.00176 -0.00514 -0.00337 0.00960 D70 -0.02647 0.00001 -0.00092 -0.00426 -0.00517 -0.03163 D71 3.06331 0.00017 0.00122 -0.00375 -0.00254 3.06077 D72 -3.10851 -0.00016 -0.00191 0.00114 -0.00074 -3.10924 D73 -0.01873 -0.00000 0.00024 0.00165 0.00189 -0.01684 D74 0.90102 -0.00005 -0.00622 -0.02461 -0.03077 0.87025 D75 -0.73246 -0.00012 -0.00634 -0.02433 -0.03058 -0.76303 D76 -2.68427 0.00002 -0.01099 -0.05161 -0.06282 -2.74709 D77 -2.75560 0.00003 0.00006 -0.00015 -0.00004 -2.75564 D78 2.75661 0.00006 -0.00024 -0.00259 -0.00279 2.75382 D79 -0.01133 0.00007 -0.00013 -0.00221 -0.00230 -0.01363 D80 3.13337 -0.00014 -0.00356 -0.00536 -0.00889 3.12448 D81 3.08118 0.00004 -0.00032 0.00129 0.00096 3.08214 D82 -0.05729 -0.00017 -0.00375 -0.00185 -0.00563 -0.06293 D83 1.88888 -0.00001 -0.01010 -0.04320 -0.05325 1.83562 D84 0.27682 -0.00021 -0.00822 -0.02737 -0.03569 0.24113 D85 -1.28654 0.00014 -0.00443 -0.02197 -0.02607 -1.31261 D86 -2.75706 0.00005 -0.00038 -0.00246 -0.00287 -2.75993 D87 2.76123 -0.00017 -0.00143 -0.00238 -0.00393 2.75730 D88 -0.00500 -0.00006 -0.00045 -0.00043 -0.00090 -0.00590 D89 -3.10809 -0.00028 -0.00548 -0.00725 -0.01274 -3.12083 D90 3.13349 0.00015 0.00299 0.00272 0.00567 3.13916 D91 0.03040 -0.00007 -0.00205 -0.00410 -0.00617 0.02423 D92 -2.03342 -0.00020 -0.00733 -0.02439 -0.03188 -2.06530 D93 1.20836 -0.00006 -0.00570 -0.02230 -0.02812 1.18024 D94 -0.33568 0.00001 -0.00437 -0.02107 -0.02501 -0.36068 D95 2.77552 0.00006 0.00078 0.00114 0.00181 2.77733 D96 -2.77762 0.00005 0.00126 0.00042 0.00166 -2.77596 D97 0.01957 0.00003 0.00084 0.00290 0.00375 0.02332 D98 -3.06993 -0.00011 -0.00128 0.00241 0.00114 -3.06879 D99 3.12244 0.00026 0.00591 0.00982 0.01571 3.13815 D100 0.03294 0.00011 0.00378 0.00933 0.01310 0.04604 D101 -0.99249 -0.00004 -0.00410 -0.01371 -0.01774 -1.01023 D102 2.50235 -0.00045 -0.01763 -0.05782 -0.07528 2.42707 D103 0.69237 -0.00034 -0.00671 -0.01811 -0.02465 0.66772 D104 -2.77586 0.00014 -0.00006 0.00079 0.00059 -2.77526 D105 2.77762 0.00022 0.00037 0.00151 0.00179 2.77941 D106 -0.05191 0.00003 -0.00564 -0.02159 -0.02722 -0.07913 D107 -1.66428 0.00009 -0.00605 -0.02546 -0.03151 -1.69579 D108 1.64788 -0.00068 -0.00921 -0.02164 -0.03059 1.61729 D109 -2.76308 0.00013 0.00034 0.00195 0.00220 -2.76088 D110 2.76850 0.00014 0.00031 -0.00004 0.00020 2.76870 Item Value Threshold Converged? Maximum Force 0.001177 0.000450 NO RMS Force 0.000235 0.000300 YES Maximum Displacement 0.117293 0.001800 NO RMS Displacement 0.022909 0.001200 NO Predicted change in Energy=-7.051991D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.911003 -0.793539 -1.558206 2 16 0 -2.761744 -0.316506 -0.928970 3 16 0 -2.590490 -0.524284 1.302266 4 16 0 -0.645805 -0.953249 1.572503 5 6 0 2.788851 -1.072100 1.525540 6 6 0 1.842720 -2.514210 -0.716098 7 6 0 3.358303 -0.133323 -1.096344 8 15 0 1.986062 -0.804383 -0.095876 9 6 0 -1.054298 2.291756 0.373749 10 6 0 -0.013014 2.146487 1.335147 11 6 0 1.242365 2.100701 0.651069 12 6 0 0.972173 2.200681 -0.752752 13 6 0 -0.450983 2.298854 -0.913060 14 1 0 3.733738 -1.627494 1.404294 15 1 0 2.995508 -0.109138 2.016506 16 1 0 2.115551 -1.654169 2.175081 17 1 0 2.789423 -3.059914 -0.572081 18 1 0 1.032407 -3.026941 -0.173679 19 1 0 1.589142 -2.504887 -1.787140 20 1 0 4.222370 -0.817175 -1.067329 21 1 0 3.031455 -0.004260 -2.139548 22 1 0 3.669300 0.848056 -0.703846 23 1 0 -2.120955 2.325083 0.580404 24 1 0 -0.153614 2.040813 2.409747 25 1 0 2.226455 2.010033 1.110214 26 1 0 -0.986644 2.323963 -1.861374 27 1 0 1.711790 2.178340 -1.551177 28 25 0 0.125193 0.440337 -0.005020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.012148 0.000000 3 S 3.327984 2.247424 0.000000 4 S 3.145979 3.337665 2.009687 0.000000 5 C 4.824522 6.115934 5.411771 3.437033 0.000000 6 C 3.354526 5.106496 5.261839 3.723849 2.828389 7 C 4.344672 6.125074 6.426066 4.881384 2.842508 8 P 3.245230 4.844970 4.793547 3.119676 1.828970 9 C 3.643080 3.378680 3.339477 3.483379 5.235641 10 C 4.221567 4.329905 3.711803 3.172558 4.271533 11 C 4.230192 4.936831 4.690990 3.706864 3.636342 12 C 3.627735 4.506597 4.933670 4.239332 4.382012 13 C 3.192292 3.489982 4.177950 4.097823 5.273198 14 H 5.571849 7.025246 6.420541 4.434331 1.102712 15 H 5.339270 6.470299 5.646757 3.764149 1.100476 16 H 4.882433 5.934011 4.917853 2.911954 1.101836 17 H 4.449950 6.202347 6.235869 4.564874 2.889882 18 H 3.268309 4.723611 4.644038 3.188377 3.129512 19 H 3.038396 4.945268 5.562063 4.323167 3.803424 20 H 5.156844 7.003403 7.219129 5.539527 2.973706 21 H 4.062499 5.926563 6.612320 5.310569 3.825181 22 H 4.940035 6.539511 6.715116 5.200635 3.071213 23 H 3.970320 3.109150 2.976648 3.729314 6.044859 24 H 4.934759 4.848333 3.707372 3.147640 4.373802 25 H 4.982382 5.869683 5.446339 4.152665 3.160432 26 H 3.133122 3.315483 4.549005 4.758971 6.103998 27 H 3.963731 5.159835 5.827171 5.012234 4.603434 28 Mn 2.237977 3.124244 3.164558 2.241673 3.424201 6 7 8 9 10 6 C 0.000000 7 C 2.847841 0.000000 8 P 1.824481 1.826007 0.000000 9 C 5.716449 5.245306 4.364678 0.000000 10 C 5.419728 4.740829 3.840803 1.424662 0.000000 11 C 4.850461 3.538574 3.090392 2.321222 1.430397 12 C 4.794726 3.355481 3.238806 2.320320 2.309296 13 C 5.335302 4.523244 4.029523 1.421238 2.295532 14 H 2.976285 2.937123 2.445893 6.272785 5.318445 15 H 3.818430 3.134014 2.442233 4.986369 3.821426 16 H 3.028700 3.815708 2.428199 5.372436 4.436357 17 H 1.102171 3.027112 2.441225 6.656512 6.212711 18 H 1.101689 3.825458 2.419768 5.739560 5.489428 19 H 1.100691 3.038329 2.430974 5.887699 5.826737 20 H 2.943811 1.102319 2.438228 6.291691 5.700320 21 H 3.120761 1.100800 2.430974 5.318057 5.095881 22 H 3.826405 1.101763 2.435872 5.055478 4.404867 23 H 6.388301 6.235183 5.207543 1.087002 2.246096 24 H 5.874052 5.417850 4.353332 2.240423 1.088899 25 H 4.894021 3.277797 3.071380 3.374180 2.254869 26 H 5.720566 5.049960 4.662672 2.236379 3.346221 27 H 4.768074 2.874312 3.330130 3.371861 3.362563 28 Mn 3.490684 3.460213 2.240628 2.227648 2.173959 11 12 13 14 15 11 C 0.000000 12 C 1.433078 0.000000 13 C 2.313696 1.435516 0.000000 14 H 4.546837 5.189799 6.188556 0.000000 15 H 3.133898 4.134966 5.124361 1.795882 0.000000 16 H 4.145373 4.973871 5.634723 1.792582 1.785102 17 H 5.524620 5.568564 6.271594 2.617176 3.930690 18 H 5.197789 5.259942 5.577743 3.427191 4.142976 19 H 5.222697 4.857261 5.291697 3.943901 4.710117 20 H 4.510800 4.446369 5.619044 2.646563 3.393603 21 H 3.926734 3.320484 4.351549 3.960670 4.157532 22 H 3.048758 3.017695 4.373250 3.252192 2.961508 23 H 3.371537 3.370492 2.240520 7.111897 5.845170 24 H 2.246173 3.360707 3.346052 5.438650 3.833262 25 H 1.089709 2.253932 3.368342 3.948416 2.429753 26 H 3.366110 2.254153 1.089432 6.968544 6.067575 27 H 2.253059 1.088584 2.258163 5.225654 4.428188 28 Mn 2.106024 2.091719 2.147231 4.391319 3.553477 16 17 18 19 20 16 H 0.000000 17 H 3.158658 0.000000 18 H 2.928204 1.801920 0.000000 19 H 4.086567 1.795856 1.784868 0.000000 20 H 3.956320 2.707118 3.982153 3.209422 0.000000 21 H 4.709257 3.442754 4.122795 2.908194 1.796876 22 H 4.118676 4.007964 4.716979 4.091798 1.791926 23 H 6.027058 7.378226 6.257515 6.534424 7.268189 24 H 4.342473 6.600771 5.810582 6.427632 6.277530 25 H 3.817410 5.371351 5.333408 5.402345 4.088823 26 H 6.460814 6.701275 5.962974 5.473388 6.134418 27 H 5.360611 5.436840 5.427156 4.690772 3.938303 28 Mn 3.619575 4.435249 3.587966 3.740781 4.415506 21 22 23 24 25 21 H 0.000000 22 H 1.787324 0.000000 23 H 6.274656 6.112116 0.000000 24 H 5.918029 5.072652 2.701432 0.000000 25 H 3.907218 2.592837 4.390891 2.711911 0.000000 26 H 4.652217 5.019561 2.692386 4.360802 4.387812 27 H 2.617525 2.513856 4.388064 4.380361 2.715917 28 Mn 3.633213 3.635284 2.990012 2.910388 2.850087 26 27 28 26 H 0.000000 27 H 2.720106 0.000000 28 Mn 2.868846 2.815768 0.000000 Stoichiometry C8H14MnPS4 Framework group C1[X(C8H14MnPS4)] Deg. of freedom 78 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 -0.744921 -0.904196 -1.629196 2 16 0 -2.663879 -0.641484 -1.083924 3 16 0 -2.566643 -0.816831 1.154538 4 16 0 -0.598988 -1.016405 1.511392 5 6 0 2.825210 -0.737047 1.611519 6 6 0 2.149941 -2.290236 -0.653740 7 6 0 3.395560 0.248166 -0.993074 8 15 0 2.067909 -0.572218 -0.045122 9 6 0 -1.327049 2.153425 0.263980 10 6 0 -0.318606 2.134517 1.270134 11 6 0 0.962124 2.230944 0.640477 12 6 0 0.743290 2.291920 -0.774481 13 6 0 -0.673390 2.223862 -0.996055 14 1 0 3.832259 -1.179915 1.536069 15 1 0 2.897837 0.245818 2.101163 16 1 0 2.196099 -1.389883 2.237671 17 1 0 3.146178 -2.721936 -0.464200 18 1 0 1.381500 -2.890602 -0.141121 19 1 0 1.943639 -2.315712 -1.734625 20 1 0 4.330726 -0.330896 -0.920553 21 1 0 3.101517 0.333281 -2.050455 22 1 0 3.573873 1.260911 -0.597557 23 1 0 -2.398368 2.064074 0.424808 24 1 0 -0.492503 2.018673 2.338798 25 1 0 1.929272 2.257125 1.141882 26 1 0 -1.166764 2.182024 -1.966464 27 1 0 1.514443 2.351349 -1.540514 28 25 0 0.073602 0.449132 -0.045825 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5667490 0.3617712 0.3240261 Standard basis: def2TZVPP (5D, 7F) There are 818 symmetry adapted cartesian basis functions of A symmetry. There are 718 symmetry adapted basis functions of A symmetry. 718 basis functions, 1121 primitive gaussians, 818 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2173.2056604288 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 28. 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= 33930 NPrTT= 100133 LenC2= 31389 LenP2D= 68410. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 718 RedAO= T EigKep= 2.22D-05 NBF= 718 NBsUse= 718 1.00D-06 EigRej= -1.00D+00 NBFU= 718 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999995 0.000639 0.001841 -0.002335 Ang= 0.35 deg. ExpMin= 3.93D-02 ExpMax= 2.77D+05 ExpMxC= 2.68D+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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 15732300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1287. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1123 510. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1287. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 1437 91. Error on total polarization charges = 0.01949 SCF Done: E(RMN15L) = -3398.05898061 A.U. after 13 cycles NFock= 13 Conv=0.66D-08 -V/T= 2.0030 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 100133 LenC2= 31389 LenP2D= 68410. 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 -0.000041802 -0.000148144 -0.000916727 2 16 -0.000290904 0.000221998 -0.000511077 3 16 0.000601833 -0.000195336 0.000842588 4 16 -0.000091664 0.000232791 -0.000175314 5 6 -0.000068067 -0.000498743 0.000016049 6 6 0.000052744 0.000168058 -0.000421141 7 6 0.000253433 0.000087319 0.000388729 8 15 -0.000314079 -0.001425084 -0.000639197 9 6 0.000045894 -0.000880981 -0.000554979 10 6 -0.000370571 0.000778952 -0.000390300 11 6 -0.000217998 0.000170872 -0.000120166 12 6 -0.000245985 -0.000439382 -0.000107005 13 6 -0.000473164 -0.000951064 -0.000094968 14 1 -0.000013973 0.000011774 0.000012087 15 1 -0.000064192 0.000133924 -0.000039832 16 1 0.000044141 0.000009013 0.000015486 17 1 0.000000694 0.000034515 0.000019716 18 1 0.000004754 -0.000016382 0.000032630 19 1 -0.000050577 -0.000065519 0.000020610 20 1 0.000015344 0.000042733 -0.000025625 21 1 0.000021067 0.000067610 -0.000008341 22 1 -0.000106713 0.000057073 0.000032475 23 1 0.000031763 0.000351930 0.000114304 24 1 0.000040692 -0.000224698 0.000053748 25 1 0.000052398 0.000155413 0.000005081 26 1 0.000065825 0.000141736 0.000038173 27 1 0.000232711 0.000201235 0.000130237 28 25 0.000886395 0.001978387 0.002282760 ------------------------------------------------------------------- Cartesian Forces: Max 0.002282760 RMS 0.000481693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000716312 RMS 0.000180141 Search for a local minimum. Step number 9 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 DE= -1.84D-04 DEPred=-7.05D-05 R= 2.61D+00 TightC=F SS= 1.41D+00 RLast= 2.14D-01 DXNew= 1.3163D+00 6.4078D-01 Trust test= 2.61D+00 RLast= 2.14D-01 DXMaxT set to 7.83D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00270 0.00885 0.00896 0.00943 0.01983 Eigenvalues --- 0.02748 0.03108 0.03143 0.03434 0.03584 Eigenvalues --- 0.03644 0.03706 0.04039 0.04575 0.04682 Eigenvalues --- 0.04724 0.04809 0.04901 0.05118 0.05282 Eigenvalues --- 0.05286 0.05605 0.05945 0.06002 0.06016 Eigenvalues --- 0.06071 0.06102 0.06206 0.06476 0.08020 Eigenvalues --- 0.08448 0.09664 0.11338 0.12021 0.12343 Eigenvalues --- 0.12925 0.13925 0.14167 0.14882 0.15224 Eigenvalues --- 0.15731 0.15995 0.15998 0.16000 0.16000 Eigenvalues --- 0.16001 0.16013 0.16014 0.16167 0.16643 Eigenvalues --- 0.16889 0.19169 0.19969 0.21455 0.24507 Eigenvalues --- 0.24609 0.24993 0.29846 0.31363 0.32633 Eigenvalues --- 0.32725 0.33437 0.33452 0.33493 0.33551 Eigenvalues --- 0.33594 0.33656 0.33713 0.33752 0.33790 Eigenvalues --- 0.34410 0.34842 0.34971 0.34984 0.35023 Eigenvalues --- 0.35076 0.35147 0.35783 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 RFO step: Lambda=-1.29938517D-04. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.91467 -2.00000 1.39404 -0.30870 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01538076 RMS(Int)= 0.00021981 Iteration 2 RMS(Cart)= 0.00019631 RMS(Int)= 0.00017777 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00017777 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.80241 0.00028 0.00147 -0.00332 -0.00179 3.80062 R2 4.22916 0.00065 0.00694 0.00765 0.01457 4.24373 R3 4.24701 0.00072 0.00404 0.00364 0.00767 4.25469 R4 3.79776 -0.00054 -0.00238 -0.00289 -0.00533 3.79242 R5 4.23615 -0.00027 -0.00085 0.00473 0.00392 4.24006 R6 3.45625 0.00001 -0.00025 0.00055 0.00030 3.45655 R7 2.08382 -0.00002 -0.00008 0.00001 -0.00006 2.08376 R8 2.07960 0.00009 0.00039 0.00001 0.00040 2.08000 R9 2.08217 -0.00002 -0.00013 -0.00009 -0.00023 2.08194 R10 3.44777 0.00000 -0.00016 0.00015 -0.00001 3.44776 R11 2.08280 -0.00001 0.00000 -0.00005 -0.00004 2.08276 R12 2.08189 0.00002 -0.00004 0.00011 0.00008 2.08197 R13 2.08000 -0.00001 -0.00012 0.00004 -0.00008 2.07993 R14 3.45065 0.00002 -0.00024 0.00010 -0.00015 3.45051 R15 2.08308 -0.00001 -0.00001 -0.00007 -0.00009 2.08299 R16 2.08021 0.00001 -0.00008 -0.00005 -0.00012 2.08009 R17 2.08203 0.00003 -0.00002 0.00030 0.00028 2.08231 R18 4.23417 0.00061 0.00429 0.00626 0.01055 4.24472 R19 2.69222 -0.00015 -0.00041 -0.00155 -0.00231 2.68991 R20 2.68575 -0.00030 0.00006 0.00074 0.00042 2.68617 R21 2.05414 0.00000 0.00000 0.00005 0.00005 2.05418 R22 4.20965 -0.00026 -0.00551 -0.00330 -0.00850 4.20114 R23 2.70306 0.00005 -0.00017 0.00145 0.00084 2.70390 R24 2.05772 0.00007 0.00023 0.00017 0.00040 2.05812 R25 4.10819 0.00005 0.00200 -0.00783 -0.00562 4.10257 R26 2.70812 -0.00013 -0.00002 0.00073 0.00054 2.70866 R27 2.05925 0.00004 0.00024 0.00003 0.00027 2.05952 R28 3.97981 0.00015 0.00158 -0.00959 -0.00778 3.97203 R29 2.71273 0.00003 0.00010 0.00043 0.00005 2.71279 R30 2.05713 0.00006 0.00017 -0.00005 0.00012 2.05724 R31 3.95278 -0.00015 -0.00187 -0.00919 -0.01086 3.94192 R32 2.05873 -0.00006 -0.00022 0.00003 -0.00018 2.05854 R33 4.05768 -0.00042 -0.00695 -0.00612 -0.01281 4.04486 A1 1.64900 -0.00031 -0.00243 -0.00307 -0.00546 1.64354 A2 1.79103 -0.00004 0.00086 0.00026 0.00143 1.79246 A3 1.79976 0.00009 0.00008 0.00089 0.00100 1.80076 A4 1.67648 0.00000 0.00120 -0.00642 -0.00502 1.67146 A5 1.93088 0.00005 0.00021 -0.00042 -0.00020 1.93068 A6 1.92821 -0.00020 -0.00145 -0.00007 -0.00152 1.92669 A7 1.90892 0.00009 0.00040 0.00065 0.00105 1.90998 A8 1.90590 0.00007 0.00062 -0.00005 0.00057 1.90647 A9 1.89902 -0.00003 0.00016 -0.00040 -0.00024 1.89878 A10 1.89021 0.00003 0.00006 0.00031 0.00037 1.89058 A11 1.93061 -0.00007 -0.00090 -0.00108 -0.00198 1.92863 A12 1.90347 -0.00002 -0.00042 -0.00031 -0.00073 1.90274 A13 1.91872 0.00012 0.00131 0.00138 0.00269 1.92141 A14 1.91453 0.00001 -0.00008 -0.00022 -0.00030 1.91423 A15 1.90628 0.00000 0.00023 0.00016 0.00038 1.90666 A16 1.88976 -0.00004 -0.00012 0.00010 -0.00002 1.88974 A17 1.92481 0.00010 0.00106 -0.00062 0.00044 1.92525 A18 1.91685 0.00007 0.00066 0.00148 0.00215 1.91900 A19 1.92228 -0.00018 -0.00210 -0.00087 -0.00297 1.91931 A20 1.90755 -0.00004 0.00042 0.00020 0.00061 1.90816 A21 1.89858 0.00004 0.00032 -0.00001 0.00031 1.89889 A22 1.89334 -0.00001 -0.00038 -0.00018 -0.00056 1.89278 A23 1.77080 -0.00005 -0.00015 -0.00143 -0.00157 1.76923 A24 1.78203 -0.00005 -0.00052 -0.00188 -0.00239 1.77964 A25 1.99314 0.00008 0.00001 -0.00011 -0.00009 1.99305 A26 1.78973 0.00011 0.00149 0.00115 0.00265 1.79238 A27 2.05912 0.00001 0.00036 0.00060 0.00097 2.06009 A28 2.02884 -0.00011 -0.00114 0.00117 0.00002 2.02886 A29 1.87679 -0.00000 0.00034 0.00005 0.00038 1.87716 A30 2.20440 -0.00000 -0.00042 0.00012 -0.00025 2.20415 A31 2.20004 0.00002 0.00037 -0.00019 0.00019 2.20023 A32 2.18631 0.00008 0.00324 0.00307 0.00626 2.19256 A33 1.89864 0.00004 -0.00006 0.00045 0.00048 1.89912 A34 2.19135 -0.00006 0.00006 -0.00157 -0.00148 2.18987 A35 2.19220 0.00001 -0.00021 0.00112 0.00081 2.19301 A36 2.14173 0.00002 -0.00068 0.00038 -0.00044 2.14129 A37 1.87630 -0.00007 0.00000 -0.00045 -0.00056 1.87574 A38 2.20649 0.00010 0.00067 0.00064 0.00128 2.20777 A39 2.20039 -0.00003 -0.00069 -0.00019 -0.00074 2.19964 A40 2.14685 0.00014 0.00234 0.00260 0.00483 2.15167 A41 1.87662 -0.00003 0.00011 -0.00027 -0.00012 1.87650 A42 2.20055 0.00001 -0.00078 0.00002 -0.00068 2.19987 A43 2.20567 0.00002 0.00067 0.00042 0.00100 2.20667 A44 2.11769 0.00008 0.00298 0.00622 0.00906 2.12675 A45 1.89589 0.00007 -0.00039 0.00016 -0.00021 1.89568 A46 2.18894 -0.00013 0.00044 -0.00036 0.00004 2.18899 A47 2.19720 0.00007 0.00013 0.00024 0.00037 2.19758 A48 2.11764 -0.00001 0.00155 0.00208 0.00354 2.12118 A49 1.55720 0.00020 0.00134 -0.00110 0.00050 1.55770 A50 1.62093 -0.00037 -0.00269 -0.00377 -0.00631 1.61462 A51 1.90824 -0.00016 -0.00159 -0.00663 -0.00860 1.89964 A52 2.55187 -0.00015 -0.00172 -0.00898 -0.01043 2.54144 A53 2.68256 -0.00016 -0.00149 0.01244 0.01069 2.69325 A54 1.98601 -0.00013 -0.00134 0.01027 0.00865 1.99466 A55 1.63030 -0.00019 -0.00254 0.00194 -0.00103 1.62927 A56 1.53962 -0.00036 -0.00445 -0.00323 -0.00726 1.53236 A57 1.78740 0.00004 0.00079 0.00800 0.00835 1.79575 A58 1.60301 0.00003 0.00138 -0.00349 -0.00251 1.60051 A59 2.04130 -0.00005 0.00003 -0.01148 -0.01146 2.02984 A60 2.72387 -0.00006 -0.00061 -0.00608 -0.00612 2.71775 A61 2.40892 0.00003 0.00127 0.01231 0.01326 2.42219 A62 2.71008 0.00058 0.00485 0.00738 0.01270 2.72277 A63 2.11038 0.00052 0.00414 0.01280 0.01674 2.12712 A64 1.58084 0.00057 0.00553 0.00515 0.01039 1.59122 A65 1.68779 0.00043 0.00443 -0.00577 -0.00141 1.68638 A66 2.32751 0.00037 0.00376 -0.00880 -0.00517 2.32233 A67 1.12925 0.00002 0.00051 0.00211 0.00241 1.13166 A68 1.13265 0.00003 0.00104 0.00223 0.00301 1.13566 A69 1.14355 -0.00004 -0.00006 0.00301 0.00266 1.14621 A70 1.12003 -0.00005 0.00082 0.00198 0.00255 1.12258 A71 1.15021 0.00001 0.00099 0.00267 0.00344 1.15364 D1 -0.78180 0.00002 -0.00082 0.00309 0.00252 -0.77928 D2 1.17104 0.00006 -0.00058 0.00346 0.00256 1.17360 D3 2.70993 -0.00028 -0.00491 0.00023 -0.00459 2.70534 D4 -0.62466 -0.00004 -0.00180 -0.00421 -0.00589 -0.63055 D5 -0.43736 -0.00028 -0.00578 0.01177 0.00670 -0.43066 D6 -1.87793 0.00020 0.00192 0.00802 0.00965 -1.86827 D7 -1.85204 0.00001 -0.00166 -0.00662 -0.00804 -1.86009 D8 -1.23875 0.00002 -0.00183 -0.00890 -0.01073 -1.24948 D9 0.06817 0.00021 0.00347 -0.00710 -0.00370 0.06448 D10 0.67867 -0.00010 -0.00251 0.00839 0.00583 0.68450 D11 -1.13223 -0.00009 0.00109 -0.00692 -0.00577 -1.13800 D12 -2.75361 0.00029 0.00375 -0.00323 0.00046 -2.75315 D13 0.78127 -0.00021 -0.00027 -0.01347 -0.01394 0.76733 D14 1.41977 -0.00023 -0.00033 -0.01604 -0.01624 1.40352 D15 1.96337 -0.00017 -0.00022 -0.00776 -0.00793 1.95544 D16 1.73941 0.00005 0.00093 0.02154 0.02316 1.76257 D17 0.51244 -0.00015 -0.00099 -0.00439 -0.00583 0.50661 D18 0.97847 0.00005 0.00108 0.00339 0.00448 0.98295 D19 -0.86584 -0.00004 -0.00033 0.00309 0.00276 -0.86308 D20 -3.07039 0.00008 0.00146 0.00304 0.00449 -3.06589 D21 3.09111 0.00004 0.00105 0.00300 0.00405 3.09516 D22 1.24680 -0.00006 -0.00037 0.00269 0.00233 1.24913 D23 -0.95775 0.00007 0.00142 0.00264 0.00406 -0.95369 D24 -1.11306 0.00001 0.00048 0.00374 0.00423 -1.10883 D25 -2.95737 -0.00009 -0.00093 0.00343 0.00251 -2.95485 D26 1.12127 0.00004 0.00086 0.00338 0.00425 1.12552 D27 -0.80578 0.00005 -0.00131 -0.00211 -0.00343 -0.80921 D28 1.03246 0.00001 -0.00149 -0.00420 -0.00570 1.02676 D29 -2.99688 -0.00003 -0.00146 -0.00121 -0.00266 -2.99954 D30 1.30129 0.00000 -0.00225 -0.00326 -0.00551 1.29578 D31 3.13952 -0.00003 -0.00242 -0.00535 -0.00778 3.13174 D32 -0.88982 -0.00008 -0.00240 -0.00235 -0.00474 -0.89456 D33 -2.91246 0.00001 -0.00187 -0.00251 -0.00438 -2.91684 D34 -1.07423 -0.00002 -0.00205 -0.00460 -0.00665 -1.08088 D35 1.17962 -0.00006 -0.00202 -0.00160 -0.00361 1.17601 D36 0.95348 -0.00004 -0.00086 0.00302 0.00216 0.95564 D37 -0.87606 -0.00001 -0.00097 0.00475 0.00378 -0.87229 D38 3.13458 -0.00004 -0.00192 0.00217 0.00026 3.13484 D39 3.05682 0.00003 0.00076 0.00382 0.00458 3.06140 D40 1.22727 0.00006 0.00064 0.00555 0.00620 1.23347 D41 -1.04527 0.00003 -0.00030 0.00298 0.00268 -1.04259 D42 -1.14220 -0.00005 -0.00059 0.00398 0.00339 -1.13881 D43 -2.97174 -0.00001 -0.00071 0.00572 0.00501 -2.96673 D44 1.03890 -0.00004 -0.00165 0.00314 0.00149 1.04039 D45 -2.47726 -0.00002 0.00244 0.01194 0.01416 -2.46309 D46 -0.92165 0.00017 0.00363 0.01079 0.01454 -0.90711 D47 1.11184 0.00002 0.00110 0.03164 0.03266 1.14450 D48 0.66803 -0.00002 0.00237 0.00454 0.00675 0.67478 D49 1.11957 0.00011 0.00354 -0.00083 0.00275 1.12232 D50 1.80986 0.00012 0.00366 0.00273 0.00650 1.81636 D51 2.10550 0.00053 0.00789 0.01439 0.02246 2.12796 D52 -0.39967 -0.00001 0.00255 0.01034 0.01268 -0.38699 D53 1.15594 0.00019 0.00374 0.00919 0.01306 1.16900 D54 -3.09375 0.00004 0.00121 0.03004 0.03118 -3.06258 D55 2.74562 -0.00000 0.00248 0.00294 0.00526 2.75089 D56 -3.08602 0.00013 0.00365 -0.00243 0.00127 -3.08476 D57 -2.39573 0.00013 0.00377 0.00113 0.00501 -2.39072 D58 -2.10010 0.00055 0.00801 0.01279 0.02098 -2.07912 D59 1.73695 0.00006 0.00401 0.01367 0.01747 1.75442 D60 -2.99063 0.00026 0.00520 0.01253 0.01785 -2.97278 D61 -0.95714 0.00011 0.00267 0.03337 0.03597 -0.92117 D62 -1.40095 0.00007 0.00394 0.00627 0.01006 -1.39089 D63 -0.94941 0.00020 0.00511 0.00090 0.00606 -0.94335 D64 -0.25912 0.00021 0.00523 0.00447 0.00981 -0.24931 D65 0.03652 0.00062 0.00947 0.01612 0.02577 0.06229 D66 0.02800 -0.00005 -0.00155 0.00170 0.00009 0.02808 D67 -3.06781 0.00003 0.00264 0.00169 0.00423 -3.06357 D68 3.10540 0.00014 0.00409 0.00137 0.00549 3.11089 D69 0.00960 0.00021 0.00828 0.00136 0.00963 0.01923 D70 -0.03163 0.00003 0.00044 -0.00135 -0.00088 -0.03252 D71 3.06077 0.00015 0.00413 -0.00038 0.00382 3.06459 D72 -3.10924 -0.00015 -0.00518 -0.00104 -0.00625 -3.11549 D73 -0.01684 -0.00003 -0.00148 -0.00007 -0.00154 -0.01838 D74 0.87025 0.00011 0.00145 -0.01561 -0.01405 0.85620 D75 -0.76303 -0.00008 0.00025 -0.01573 -0.01549 -0.77852 D76 -2.74709 0.00008 0.00320 -0.03566 -0.03248 -2.77957 D77 -2.75564 -0.00002 0.00034 0.00026 0.00057 -2.75507 D78 2.75382 0.00003 0.00060 -0.00105 -0.00046 2.75336 D79 -0.01363 0.00004 0.00207 -0.00140 0.00074 -0.01289 D80 3.12448 -0.00004 0.00015 -0.00352 -0.00337 3.12111 D81 3.08214 -0.00003 -0.00206 -0.00148 -0.00349 3.07865 D82 -0.06293 -0.00011 -0.00398 -0.00360 -0.00760 -0.07053 D83 1.83562 0.00023 0.00418 -0.02684 -0.02316 1.81246 D84 0.24113 -0.00016 -0.00101 -0.01903 -0.01968 0.22145 D85 -1.31261 0.00023 0.00352 -0.01346 -0.00995 -1.32256 D86 -2.75993 -0.00002 0.00030 -0.00122 -0.00095 -2.76088 D87 2.75730 -0.00011 -0.00056 -0.00188 -0.00239 2.75491 D88 -0.00590 -0.00002 -0.00178 0.00056 -0.00127 -0.00717 D89 -3.12083 -0.00013 -0.00423 -0.00637 -0.01064 -3.13147 D90 3.13916 0.00006 0.00012 0.00266 0.00281 -3.14122 D91 0.02423 -0.00006 -0.00233 -0.00427 -0.00656 0.01767 D92 -2.06530 -0.00018 -0.00294 -0.02034 -0.02310 -2.08840 D93 1.18024 -0.00003 -0.00012 -0.01583 -0.01578 1.16446 D94 -0.36068 0.00008 0.00208 -0.01488 -0.01287 -0.37355 D95 2.77733 0.00005 0.00051 0.00020 0.00067 2.77801 D96 -2.77596 0.00002 0.00138 0.00038 0.00165 -2.77431 D97 0.02332 -0.00001 0.00083 0.00048 0.00132 0.02465 D98 -3.06879 -0.00012 -0.00290 -0.00047 -0.00339 -3.07219 D99 3.13815 0.00011 0.00321 0.00743 0.01071 -3.13433 D100 0.04604 -0.00000 -0.00052 0.00648 0.00599 0.05203 D101 -1.01023 -0.00006 -0.00176 -0.01140 -0.01346 -1.02369 D102 2.42707 -0.00023 -0.00235 -0.04137 -0.04423 2.38284 D103 0.66772 -0.00029 -0.00349 -0.01650 -0.01967 0.64805 D104 -2.77526 0.00007 -0.00086 -0.00049 -0.00119 -2.77645 D105 2.77941 0.00009 -0.00097 -0.00009 -0.00087 2.77854 D106 -0.07913 0.00011 -0.00007 -0.01481 -0.01506 -0.09419 D107 -1.69579 0.00002 0.00024 -0.01669 -0.01612 -1.71192 D108 1.61729 -0.00052 -0.00575 -0.01976 -0.02567 1.59162 D109 -2.76088 0.00009 -0.00074 0.00127 0.00048 -2.76040 D110 2.76870 0.00008 -0.00001 0.00005 0.00008 2.76879 Item Value Threshold Converged? Maximum Force 0.000716 0.000450 NO RMS Force 0.000180 0.000300 YES Maximum Displacement 0.069690 0.001800 NO RMS Displacement 0.015408 0.001200 NO Predicted change in Energy=-4.236367D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.918841 -0.803902 -1.543497 2 16 0 -2.761767 -0.325278 -0.895831 3 16 0 -2.565480 -0.513792 1.339144 4 16 0 -0.621682 -0.943565 1.593009 5 6 0 2.790300 -1.086911 1.519480 6 6 0 1.838443 -2.512940 -0.727867 7 6 0 3.363483 -0.132176 -1.092902 8 15 0 1.987467 -0.806422 -0.099933 9 6 0 -1.062384 2.292642 0.354121 10 6 0 -0.032923 2.158056 1.327914 11 6 0 1.231221 2.110413 0.659348 12 6 0 0.977127 2.199583 -0.748491 13 6 0 -0.444448 2.291272 -0.925995 14 1 0 3.735210 -1.641178 1.393648 15 1 0 2.996568 -0.126829 2.016683 16 1 0 2.117817 -1.673905 2.165223 17 1 0 2.785467 -3.059401 -0.589106 18 1 0 1.030398 -3.026722 -0.182983 19 1 0 1.579961 -2.500900 -1.797666 20 1 0 4.224893 -0.819510 -1.069407 21 1 0 3.039704 0.010712 -2.135191 22 1 0 3.676725 0.843672 -0.688173 23 1 0 -2.131225 2.329292 0.548708 24 1 0 -0.187572 2.056853 2.401226 25 1 0 2.210798 2.029132 1.130088 26 1 0 -0.969238 2.310756 -1.880387 27 1 0 1.727385 2.182589 -1.537146 28 25 0 0.126847 0.447994 0.000005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.011201 0.000000 3 S 3.332447 2.251483 0.000000 4 S 3.153645 3.340144 2.006864 0.000000 5 C 4.818677 6.102398 5.389376 3.415783 0.000000 6 C 3.344948 5.096667 5.259627 3.728488 2.826688 7 C 4.358044 6.131461 6.419742 4.873809 2.839824 8 P 3.245075 4.839440 4.783922 3.113281 1.829129 9 C 3.634575 3.362109 3.332513 3.493150 5.255722 10 C 4.219365 4.307966 3.681405 3.168117 4.305473 11 C 4.238929 4.929008 4.665138 3.692120 3.659704 12 C 3.639732 4.513973 4.926529 4.232988 4.385468 13 C 3.191623 3.495312 4.183063 4.103774 5.277884 14 H 5.566690 7.013131 6.400989 4.416889 1.102678 15 H 5.335142 6.456047 5.616510 3.733402 1.100689 16 H 4.871632 5.916010 4.895053 2.892348 1.101716 17 H 4.440725 6.192037 6.231446 4.565858 2.887365 18 H 3.254452 4.710251 4.643493 3.197351 3.123860 19 H 3.031240 4.939357 5.565327 4.332344 3.803649 20 H 5.165559 7.006269 7.211362 5.531106 2.971851 21 H 4.084577 5.941882 6.615451 5.311861 3.824082 22 H 4.956339 6.547040 6.702078 5.184043 3.063761 23 H 3.957790 3.087234 2.982700 3.752450 6.069123 24 H 4.927424 4.813689 3.659328 3.137543 4.419101 25 H 4.996876 5.862933 5.415072 4.132089 3.193301 26 H 3.133230 3.336343 4.570716 4.772409 6.102243 27 H 3.990198 5.182004 5.828569 5.008875 4.600259 28 Mn 2.245685 3.121628 3.157049 2.243746 3.429099 6 7 8 9 10 6 C 0.000000 7 C 2.850796 0.000000 8 P 1.824476 1.825929 0.000000 9 C 5.716565 5.249945 4.371722 0.000000 10 C 5.435665 4.758265 3.861198 1.423439 0.000000 11 C 4.865026 3.556139 3.107466 2.320990 1.430842 12 C 4.790633 3.354163 3.236894 2.320349 2.309412 13 C 5.322715 4.516779 4.023965 1.421458 2.295039 14 H 2.976326 2.932269 2.445854 6.290664 5.351384 15 H 3.816719 3.131163 2.441351 5.009296 3.856542 16 H 3.025227 3.813658 2.429083 5.396967 4.473330 17 H 1.102147 3.025981 2.439674 6.658829 6.232186 18 H 1.101729 3.827484 2.419216 5.741415 5.504123 19 H 1.100649 3.047704 2.433026 5.881345 5.837509 20 H 2.946098 1.102273 2.438468 6.298191 5.722066 21 H 3.129283 1.100734 2.432527 5.313285 5.103451 22 H 3.827231 1.101910 2.433604 5.064093 4.421956 23 H 6.390237 6.240635 5.216998 1.087027 2.244851 24 H 5.897370 5.441578 4.380062 2.238645 1.089108 25 H 4.921490 3.307812 3.098902 3.374208 2.256111 26 H 5.699072 5.035923 4.650691 2.236522 3.345624 27 H 4.766053 2.869200 3.326772 3.372212 3.362715 28 Mn 3.496639 3.465091 2.246209 2.223150 2.170986 11 12 13 14 15 11 C 0.000000 12 C 1.433362 0.000000 13 C 2.313847 1.435545 0.000000 14 H 4.569856 5.191071 6.189866 0.000000 15 H 3.156590 4.139628 5.132948 1.796390 0.000000 16 H 4.168305 4.979438 5.643000 1.792305 1.785417 17 H 5.540875 5.563489 6.259037 2.616234 3.928700 18 H 5.209607 5.257080 5.568509 3.423668 4.136875 19 H 5.236673 4.853732 5.274747 3.945720 4.710866 20 H 4.531568 4.445884 5.612510 2.642266 3.393014 21 H 3.935581 3.311844 4.336175 3.957926 4.154376 22 H 3.066094 3.021582 4.374490 3.242202 2.953089 23 H 3.371379 3.370668 2.240851 7.133976 5.872116 24 H 2.247216 3.361192 3.345345 5.484420 3.880089 25 H 1.089850 2.253898 3.368460 3.983023 2.460011 26 H 3.366365 2.254304 1.089335 6.961962 6.070964 27 H 2.252992 1.088647 2.258799 5.219397 4.424244 28 Mn 2.101907 2.085973 2.140450 4.396266 3.554253 16 17 18 19 20 16 H 0.000000 17 H 3.154629 0.000000 18 H 2.920045 1.801742 0.000000 19 H 4.083834 1.796047 1.784856 0.000000 20 H 3.953807 2.705503 3.982754 3.217623 0.000000 21 H 4.709710 3.446826 4.132122 2.924546 1.797175 22 H 4.112208 4.004764 4.715741 4.100433 1.792206 23 H 6.057480 7.382852 6.262437 6.527568 7.275540 24 H 4.391932 6.630016 5.831322 6.444221 6.307821 25 H 3.846119 5.401763 5.355292 5.430551 4.124211 26 H 6.463311 6.678608 5.947133 5.445851 6.118435 27 H 5.360272 5.431094 5.427381 4.693046 3.933055 28 Mn 3.626924 4.440397 3.594932 3.746883 4.420880 21 22 23 24 25 21 H 0.000000 22 H 1.787030 0.000000 23 H 6.270377 6.121211 0.000000 24 H 5.931364 5.094015 2.698858 0.000000 25 H 3.927232 2.619223 4.391043 2.714542 0.000000 26 H 4.628903 5.015843 2.692779 4.359780 4.388041 27 H 2.607084 2.512644 4.388756 4.381055 2.715027 28 Mn 3.637995 3.637551 2.989858 2.907431 2.849550 26 27 28 26 H 0.000000 27 H 2.721400 0.000000 28 Mn 2.864814 2.816625 0.000000 Stoichiometry C8H14MnPS4 Framework group C1[X(C8H14MnPS4)] Deg. of freedom 78 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 -0.739186 -0.911628 -1.633625 2 16 0 -2.656515 -0.658403 -1.081666 3 16 0 -2.551800 -0.823176 1.161337 4 16 0 -0.585722 -1.016270 1.514545 5 6 0 2.818121 -0.748318 1.612688 6 6 0 2.158806 -2.277212 -0.671596 7 6 0 3.403301 0.269836 -0.972951 8 15 0 2.069982 -0.565500 -0.046403 9 6 0 -1.348967 2.144155 0.237336 10 6 0 -0.361144 2.133782 1.262165 11 6 0 0.931621 2.238838 0.657988 12 6 0 0.739873 2.297584 -0.761275 13 6 0 -0.671669 2.217791 -1.010216 14 1 0 3.827888 -1.184890 1.537367 15 1 0 2.882286 0.229326 2.114294 16 1 0 2.189348 -1.412260 2.227184 17 1 0 3.156409 -2.705925 -0.482596 18 1 0 1.391911 -2.884715 -0.165019 19 1 0 1.954949 -2.295749 -1.753043 20 1 0 4.338742 -0.308959 -0.902580 21 1 0 3.117602 0.373332 -2.030911 22 1 0 3.576292 1.276044 -0.558433 23 1 0 -2.422906 2.051928 0.377973 24 1 0 -0.556368 2.014132 2.326932 25 1 0 1.888913 2.275662 1.177611 26 1 0 -1.146272 2.174563 -1.989774 27 1 0 1.525495 2.371348 -1.511281 28 25 0 0.069516 0.456062 -0.046638 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5655125 0.3623593 0.3244586 Standard basis: def2TZVPP (5D, 7F) There are 818 symmetry adapted cartesian basis functions of A symmetry. There are 718 symmetry adapted basis functions of A symmetry. 718 basis functions, 1121 primitive gaussians, 818 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2173.2944112417 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 28. 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= 33930 NPrTT= 100133 LenC2= 31390 LenP2D= 68396. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 718 RedAO= T EigKep= 2.20D-05 NBF= 718 NBsUse= 718 1.00D-06 EigRej= -1.00D+00 NBFU= 718 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999996 -0.000333 0.000895 -0.002631 Ang= -0.32 deg. ExpMin= 3.93D-02 ExpMax= 2.77D+05 ExpMxC= 2.68D+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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 15608883. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 340. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1387 86. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 870. Iteration 1 A^-1*A deviation from orthogonality is 1.52D-15 for 1477 1029. Error on total polarization charges = 0.01947 SCF Done: E(RMN15L) = -3398.05909293 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 2.0030 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 100133 LenC2= 31390 LenP2D= 68396. 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 0.000004908 0.000330290 -0.000253523 2 16 -0.000105323 0.000028019 -0.000426022 3 16 -0.000121988 -0.000035140 0.000508119 4 16 0.000228225 0.000099656 -0.000103341 5 6 -0.000100753 -0.000271862 0.000021186 6 6 0.000013197 0.000212435 -0.000441875 7 6 0.000158097 0.000152866 0.000345405 8 15 -0.000437332 -0.000755008 -0.000341141 9 6 -0.000223264 -0.000137690 -0.000539261 10 6 -0.000309603 0.000401384 0.000096916 11 6 0.000087044 0.000308160 -0.000389118 12 6 -0.000052235 0.000228624 -0.000318820 13 6 -0.000334544 -0.000200448 -0.000221887 14 1 0.000012893 0.000035033 -0.000008907 15 1 -0.000048128 0.000071808 -0.000053261 16 1 0.000065064 0.000011843 0.000021023 17 1 0.000010450 0.000016712 0.000012191 18 1 0.000015895 0.000004550 0.000027010 19 1 -0.000012505 -0.000017330 0.000031091 20 1 0.000024659 0.000043244 -0.000017435 21 1 0.000004631 0.000008231 -0.000012942 22 1 -0.000073783 0.000035760 0.000007011 23 1 0.000063782 0.000142288 0.000092902 24 1 0.000113575 -0.000154501 -0.000000252 25 1 -0.000002199 -0.000082108 0.000040738 26 1 0.000021864 0.000047798 -0.000012735 27 1 0.000089241 -0.000068539 0.000090734 28 25 0.000908132 -0.000456072 0.001846194 ------------------------------------------------------------------- Cartesian Forces: Max 0.001846194 RMS 0.000306565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000485528 RMS 0.000089797 Search for a local minimum. Step number 10 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= -1.12D-04 DEPred=-4.24D-05 R= 2.65D+00 TightC=F SS= 1.41D+00 RLast= 1.38D-01 DXNew= 1.3163D+00 4.1522D-01 Trust test= 2.65D+00 RLast= 1.38D-01 DXMaxT set to 7.83D-01 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00316 0.00884 0.00895 0.00939 0.01949 Eigenvalues --- 0.02149 0.03027 0.03120 0.03348 0.03583 Eigenvalues --- 0.03604 0.03657 0.03786 0.04535 0.04561 Eigenvalues --- 0.04699 0.04856 0.04887 0.05123 0.05279 Eigenvalues --- 0.05549 0.05601 0.05953 0.05994 0.06017 Eigenvalues --- 0.06060 0.06098 0.06204 0.06784 0.07740 Eigenvalues --- 0.08323 0.09253 0.10663 0.12015 0.12428 Eigenvalues --- 0.12927 0.13197 0.14010 0.14197 0.14937 Eigenvalues --- 0.15649 0.15988 0.15995 0.15999 0.16000 Eigenvalues --- 0.16000 0.16002 0.16016 0.16092 0.16628 Eigenvalues --- 0.16895 0.19136 0.19929 0.21376 0.24507 Eigenvalues --- 0.24612 0.25043 0.29628 0.31369 0.32595 Eigenvalues --- 0.32979 0.33438 0.33452 0.33490 0.33560 Eigenvalues --- 0.33595 0.33647 0.33710 0.33752 0.33802 Eigenvalues --- 0.34286 0.34839 0.34967 0.34980 0.35024 Eigenvalues --- 0.35073 0.35129 0.35834 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 RFO step: Lambda=-4.69410010D-05. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 2.17503 -1.71668 0.34020 0.57513 -0.37368 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00798091 RMS(Int)= 0.00009709 Iteration 2 RMS(Cart)= 0.00005888 RMS(Int)= 0.00009143 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00009143 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.80062 0.00007 0.00036 -0.00065 -0.00032 3.80030 R2 4.24373 0.00000 0.00735 -0.00316 0.00420 4.24793 R3 4.25469 0.00049 0.00722 0.00002 0.00724 4.26192 R4 3.79242 0.00015 -0.00202 0.00129 -0.00070 3.79173 R5 4.24006 -0.00016 -0.00064 -0.00037 -0.00101 4.23906 R6 3.45655 -0.00002 -0.00020 0.00016 -0.00004 3.45651 R7 2.08376 -0.00001 -0.00008 0.00004 -0.00004 2.08372 R8 2.08000 0.00003 0.00040 -0.00010 0.00030 2.08030 R9 2.08194 -0.00003 -0.00035 0.00005 -0.00030 2.08164 R10 3.44776 -0.00008 -0.00057 -0.00011 -0.00067 3.44709 R11 2.08276 0.00000 0.00001 0.00002 0.00003 2.08279 R12 2.08197 0.00000 -0.00003 0.00005 0.00002 2.08199 R13 2.07993 -0.00003 -0.00025 0.00002 -0.00023 2.07969 R14 3.45051 -0.00000 0.00011 -0.00012 -0.00001 3.45050 R15 2.08299 -0.00001 -0.00008 0.00002 -0.00006 2.08294 R16 2.08009 0.00001 -0.00005 0.00006 0.00001 2.08010 R17 2.08231 0.00001 0.00002 0.00012 0.00014 2.08245 R18 4.24472 -0.00003 0.00431 -0.00153 0.00278 4.24750 R19 2.68991 0.00009 -0.00105 0.00057 -0.00026 2.68965 R20 2.68617 -0.00004 -0.00052 0.00076 0.00005 2.68622 R21 2.05418 -0.00004 0.00013 -0.00033 -0.00020 2.05398 R22 4.20114 0.00009 -0.00582 0.00369 -0.00215 4.19900 R23 2.70390 0.00023 -0.00009 0.00098 0.00091 2.70481 R24 2.05812 -0.00000 0.00020 -0.00013 0.00008 2.05819 R25 4.10257 0.00005 -0.00058 -0.00056 -0.00118 4.10139 R26 2.70866 -0.00003 0.00024 -0.00008 0.00012 2.70878 R27 2.05952 0.00002 0.00019 -0.00000 0.00019 2.05971 R28 3.97203 0.00005 -0.00034 -0.00141 -0.00180 3.97023 R29 2.71279 0.00009 -0.00083 0.00124 0.00045 2.71324 R30 2.05724 -0.00000 0.00032 -0.00028 0.00004 2.05729 R31 3.94192 0.00015 -0.00245 0.00137 -0.00105 3.94087 R32 2.05854 0.00000 -0.00014 0.00014 -0.00001 2.05854 R33 4.04486 0.00012 -0.00539 0.00238 -0.00297 4.04190 A1 1.64354 0.00004 -0.00299 0.00158 -0.00140 1.64214 A2 1.79246 -0.00003 0.00158 -0.00065 0.00080 1.79327 A3 1.80076 -0.00005 0.00002 -0.00022 -0.00019 1.80057 A4 1.67146 0.00007 -0.00090 0.00035 -0.00059 1.67087 A5 1.93068 0.00001 -0.00016 0.00025 0.00009 1.93077 A6 1.92669 -0.00017 -0.00302 -0.00008 -0.00311 1.92358 A7 1.90998 0.00012 0.00221 0.00015 0.00236 1.91234 A8 1.90647 0.00005 0.00040 -0.00022 0.00018 1.90665 A9 1.89878 -0.00002 0.00011 0.00014 0.00025 1.89903 A10 1.89058 0.00001 0.00051 -0.00024 0.00027 1.89085 A11 1.92863 -0.00004 -0.00193 0.00063 -0.00130 1.92733 A12 1.90274 -0.00003 -0.00084 0.00009 -0.00076 1.90198 A13 1.92141 0.00004 0.00226 -0.00059 0.00167 1.92308 A14 1.91423 0.00001 -0.00026 -0.00007 -0.00034 1.91389 A15 1.90666 0.00001 0.00039 0.00002 0.00041 1.90707 A16 1.88974 0.00000 0.00043 -0.00010 0.00034 1.89008 A17 1.92525 0.00009 0.00176 0.00001 0.00177 1.92702 A18 1.91900 0.00001 0.00089 -0.00019 0.00069 1.91969 A19 1.91931 -0.00010 -0.00242 0.00002 -0.00241 1.91690 A20 1.90816 -0.00003 0.00049 -0.00022 0.00026 1.90842 A21 1.89889 0.00002 0.00017 0.00019 0.00036 1.89925 A22 1.89278 0.00001 -0.00092 0.00021 -0.00071 1.89207 A23 1.76923 0.00002 0.00080 0.00052 0.00132 1.77054 A24 1.77964 -0.00003 -0.00184 -0.00053 -0.00238 1.77725 A25 1.99305 0.00004 -0.00002 0.00027 0.00024 1.99329 A26 1.79238 0.00007 0.00249 -0.00036 0.00215 1.79453 A27 2.06009 0.00003 0.00142 0.00061 0.00204 2.06213 A28 2.02886 -0.00012 -0.00272 -0.00057 -0.00330 2.02556 A29 1.87716 0.00001 0.00037 -0.00015 0.00023 1.87739 A30 2.20415 -0.00002 -0.00064 -0.00003 -0.00076 2.20339 A31 2.20023 0.00001 0.00074 0.00005 0.00077 2.20100 A32 2.19256 0.00004 0.00423 -0.00026 0.00398 2.19654 A33 1.89912 -0.00006 -0.00014 0.00005 -0.00018 1.89894 A34 2.18987 0.00000 0.00030 0.00007 0.00047 2.19034 A35 2.19301 0.00005 -0.00037 -0.00007 -0.00051 2.19250 A36 2.14129 -0.00006 -0.00250 -0.00021 -0.00273 2.13856 A37 1.87574 0.00001 -0.00009 0.00010 0.00004 1.87579 A38 2.20777 0.00001 0.00012 -0.00022 -0.00001 2.20776 A39 2.19964 -0.00002 -0.00006 0.00012 -0.00003 2.19961 A40 2.15167 -0.00005 0.00095 -0.00141 -0.00048 2.15120 A41 1.87650 -0.00001 -0.00016 -0.00001 -0.00018 1.87633 A42 2.19987 -0.00002 -0.00138 -0.00003 -0.00132 2.19855 A43 2.20667 0.00003 0.00150 0.00000 0.00151 2.20818 A44 2.12675 -0.00000 0.00299 -0.00125 0.00175 2.12850 A45 1.89568 0.00005 0.00007 -0.00006 0.00006 1.89574 A46 2.18899 -0.00005 0.00029 -0.00003 0.00013 2.18912 A47 2.19758 -0.00001 -0.00023 0.00007 -0.00008 2.19750 A48 2.12118 0.00002 0.00232 -0.00049 0.00184 2.12302 A49 1.55770 0.00011 0.00257 -0.00023 0.00230 1.55999 A50 1.61462 -0.00008 -0.00396 0.00085 -0.00300 1.61161 A51 1.89964 -0.00013 -0.00491 -0.00041 -0.00534 1.89430 A52 2.54144 -0.00010 -0.00474 -0.00049 -0.00542 2.53602 A53 2.69325 -0.00018 0.00115 -0.00100 0.00017 2.69341 A54 1.99466 -0.00015 0.00082 -0.00099 -0.00015 1.99451 A55 1.62927 -0.00015 -0.00278 -0.00088 -0.00363 1.62564 A56 1.53236 -0.00012 -0.00436 0.00126 -0.00307 1.52929 A57 1.79575 0.00003 0.00287 0.00007 0.00315 1.79890 A58 1.60051 0.00002 -0.00064 0.00045 -0.00007 1.60044 A59 2.02984 0.00006 -0.00396 0.00119 -0.00275 2.02709 A60 2.71775 0.00004 -0.00249 0.00098 -0.00149 2.71627 A61 2.42219 0.00000 0.00499 -0.00063 0.00442 2.42660 A62 2.72277 0.00021 0.00824 -0.00094 0.00698 2.72976 A63 2.12712 0.00018 0.00868 -0.00036 0.00843 2.13555 A64 1.59122 0.00018 0.00735 -0.00091 0.00644 1.59766 A65 1.68638 0.00017 0.00250 -0.00066 0.00162 1.68800 A66 2.32233 0.00013 0.00000 -0.00054 -0.00073 2.32161 A67 1.13166 0.00003 0.00071 -0.00002 0.00069 1.13235 A68 1.13566 -0.00000 0.00107 -0.00037 0.00066 1.13632 A69 1.14621 0.00002 0.00048 0.00015 0.00062 1.14683 A70 1.12258 -0.00001 0.00073 -0.00003 0.00069 1.12328 A71 1.15364 -0.00002 0.00077 0.00010 0.00083 1.15447 D1 -0.77928 0.00004 0.00187 0.00019 0.00201 -0.77727 D2 1.17360 -0.00000 -0.00030 -0.00014 -0.00036 1.17323 D3 2.70534 -0.00011 -0.00446 0.00110 -0.00330 2.70204 D4 -0.63055 -0.00006 -0.00393 -0.00010 -0.00413 -0.63467 D5 -0.43066 -0.00019 -0.00276 -0.00059 -0.00337 -0.43403 D6 -1.86827 0.00009 0.00516 0.00043 0.00545 -1.86283 D7 -1.86009 0.00002 -0.00352 0.00066 -0.00292 -1.86301 D8 -1.24948 -0.00001 -0.00533 0.00055 -0.00479 -1.25427 D9 0.06448 0.00005 -0.00001 -0.00060 -0.00058 0.06389 D10 0.68450 -0.00009 0.00027 -0.00005 0.00019 0.68469 D11 -1.13800 0.00004 -0.00111 0.00054 -0.00057 -1.13856 D12 -2.75315 0.00012 0.00285 -0.00030 0.00249 -2.75066 D13 0.76733 -0.00007 -0.00540 0.00007 -0.00529 0.76204 D14 1.40352 -0.00006 -0.00586 0.00006 -0.00591 1.39761 D15 1.95544 -0.00003 -0.00341 0.00014 -0.00328 1.95216 D16 1.76257 -0.00004 0.00816 -0.00191 0.00600 1.76857 D17 0.50661 -0.00006 -0.00228 -0.00110 -0.00314 0.50347 D18 0.98295 0.00004 0.00477 0.00050 0.00527 0.98822 D19 -0.86308 -0.00003 0.00241 0.00087 0.00328 -0.85980 D20 -3.06589 0.00012 0.00713 0.00180 0.00893 -3.05696 D21 3.09516 0.00000 0.00318 0.00033 0.00350 3.09866 D22 1.24913 -0.00007 0.00081 0.00070 0.00151 1.25064 D23 -0.95369 0.00008 0.00553 0.00163 0.00716 -0.94652 D24 -1.10883 -0.00001 0.00333 0.00007 0.00340 -1.10543 D25 -2.95485 -0.00008 0.00096 0.00045 0.00141 -2.95345 D26 1.12552 0.00007 0.00568 0.00138 0.00706 1.13258 D27 -0.80921 0.00004 -0.00142 0.00014 -0.00129 -0.81049 D28 1.02676 0.00003 -0.00248 -0.00037 -0.00285 1.02391 D29 -2.99954 -0.00005 -0.00293 -0.00100 -0.00393 -3.00348 D30 1.29578 0.00001 -0.00349 0.00051 -0.00299 1.29279 D31 3.13174 0.00000 -0.00455 -0.00000 -0.00455 3.12719 D32 -0.89456 -0.00008 -0.00500 -0.00064 -0.00563 -0.90019 D33 -2.91684 0.00002 -0.00214 0.00009 -0.00204 -2.91889 D34 -1.08088 0.00001 -0.00320 -0.00041 -0.00361 -1.08449 D35 1.17601 -0.00007 -0.00365 -0.00105 -0.00469 1.17131 D36 0.95564 0.00000 -0.00051 -0.00127 -0.00179 0.95385 D37 -0.87229 -0.00003 -0.00151 -0.00157 -0.00309 -0.87538 D38 3.13484 -0.00004 -0.00356 -0.00167 -0.00523 3.12961 D39 3.06140 0.00004 0.00180 -0.00167 0.00013 3.06152 D40 1.23347 0.00000 0.00079 -0.00197 -0.00118 1.23229 D41 -1.04259 -0.00001 -0.00126 -0.00207 -0.00332 -1.04590 D42 -1.13881 -0.00001 -0.00030 -0.00152 -0.00182 -1.14063 D43 -2.96673 -0.00004 -0.00131 -0.00182 -0.00312 -2.96986 D44 1.04039 -0.00006 -0.00335 -0.00192 -0.00526 1.03513 D45 -2.46309 -0.00005 0.00514 0.00025 0.00535 -2.45774 D46 -0.90711 0.00005 0.00770 0.00005 0.00765 -0.89946 D47 1.14450 0.00007 0.01442 0.00233 0.01650 1.16100 D48 0.67478 -0.00001 0.00379 0.00138 0.00535 0.68014 D49 1.12232 0.00011 0.00347 0.00127 0.00466 1.12699 D50 1.81636 0.00009 0.00457 0.00119 0.00579 1.82215 D51 2.12796 0.00020 0.01233 0.00074 0.01330 2.14126 D52 -0.38699 0.00003 0.00738 0.00170 0.00905 -0.37794 D53 1.16900 0.00014 0.00994 0.00149 0.01134 1.18034 D54 -3.06258 0.00016 0.01666 0.00377 0.02019 -3.04239 D55 2.75089 0.00008 0.00604 0.00282 0.00905 2.75993 D56 -3.08476 0.00020 0.00571 0.00272 0.00836 -3.07640 D57 -2.39072 0.00018 0.00682 0.00264 0.00948 -2.38123 D58 -2.07912 0.00029 0.01457 0.00218 0.01700 -2.06213 D59 1.75442 0.00005 0.00978 0.00120 0.01094 1.76536 D60 -2.97278 0.00016 0.01234 0.00099 0.01324 -2.95954 D61 -0.92117 0.00018 0.01906 0.00327 0.02209 -0.89908 D62 -1.39089 0.00010 0.00844 0.00232 0.01094 -1.37995 D63 -0.94335 0.00022 0.00811 0.00222 0.01026 -0.93309 D64 -0.24931 0.00020 0.00922 0.00214 0.01138 -0.23793 D65 0.06229 0.00031 0.01697 0.00168 0.01889 0.08118 D66 0.02808 -0.00001 -0.00153 0.00143 -0.00007 0.02802 D67 -3.06357 0.00005 0.00386 0.00038 0.00425 -3.05932 D68 3.11089 0.00004 0.00531 -0.00091 0.00440 3.11529 D69 0.01923 0.00010 0.01069 -0.00196 0.00872 0.02795 D70 -0.03252 -0.00000 0.00115 -0.00183 -0.00069 -0.03320 D71 3.06459 0.00002 0.00418 -0.00204 0.00213 3.06672 D72 -3.11549 -0.00005 -0.00559 0.00051 -0.00509 -3.12058 D73 -0.01838 -0.00003 -0.00255 0.00029 -0.00227 -0.02065 D74 0.85620 0.00012 -0.00232 0.00117 -0.00125 0.85495 D75 -0.77852 0.00003 -0.00487 0.00149 -0.00351 -0.78203 D76 -2.77957 0.00001 -0.01145 -0.00096 -0.01226 -2.79183 D77 -2.75507 -0.00003 0.00060 0.00020 0.00079 -2.75427 D78 2.75336 0.00000 0.00056 0.00014 0.00072 2.75408 D79 -0.01289 0.00001 0.00132 -0.00048 0.00079 -0.01210 D80 3.12111 0.00005 0.00123 0.00012 0.00134 3.12245 D81 3.07865 -0.00005 -0.00407 0.00057 -0.00350 3.07515 D82 -0.07053 -0.00001 -0.00416 0.00117 -0.00295 -0.07348 D83 1.81246 0.00019 -0.00310 0.00163 -0.00149 1.81097 D84 0.22145 -0.00002 -0.00640 0.00140 -0.00511 0.21634 D85 -1.32256 0.00011 -0.00090 -0.00036 -0.00154 -1.32410 D86 -2.76088 -0.00002 0.00017 0.00019 0.00048 -2.76040 D87 2.75491 -0.00002 -0.00022 0.00024 0.00016 2.75508 D88 -0.00717 -0.00001 -0.00060 -0.00064 -0.00119 -0.00837 D89 -3.13147 0.00003 -0.00358 0.00161 -0.00194 -3.13341 D90 -3.14122 -0.00005 -0.00053 -0.00124 -0.00174 3.14023 D91 0.01767 -0.00001 -0.00351 0.00102 -0.00248 0.01519 D92 -2.08840 -0.00011 -0.01157 -0.00042 -0.01191 -2.10031 D93 1.16446 -0.00001 -0.00574 0.00029 -0.00557 1.15889 D94 -0.37355 0.00003 -0.00429 -0.00067 -0.00530 -0.37885 D95 2.77801 0.00001 -0.00018 -0.00018 -0.00023 2.77777 D96 -2.77431 -0.00002 0.00046 -0.00056 -0.00002 -2.77434 D97 0.02465 0.00001 -0.00034 0.00154 0.00117 0.02581 D98 -3.07219 -0.00001 -0.00342 0.00176 -0.00168 -3.07386 D99 -3.13433 -0.00003 0.00260 -0.00073 0.00188 -3.13245 D100 0.05203 -0.00005 -0.00048 -0.00051 -0.00096 0.05106 D101 -1.02369 -0.00008 -0.00707 -0.00032 -0.00747 -1.03116 D102 2.38284 -0.00001 -0.01715 0.00227 -0.01473 2.36811 D103 0.64805 -0.00012 -0.00998 0.00016 -0.01008 0.63797 D104 -2.77645 0.00002 -0.00154 -0.00009 -0.00156 -2.77802 D105 2.77854 0.00001 -0.00167 0.00004 -0.00158 2.77696 D106 -0.09419 0.00004 -0.00512 0.00044 -0.00465 -0.09884 D107 -1.71192 0.00005 -0.00613 0.00187 -0.00446 -1.71638 D108 1.59162 -0.00018 -0.01278 0.00070 -0.01234 1.57929 D109 -2.76040 0.00004 -0.00045 0.00026 -0.00005 -2.76045 D110 2.76879 -0.00003 -0.00024 -0.00019 -0.00032 2.76847 Item Value Threshold Converged? Maximum Force 0.000486 0.000450 NO RMS Force 0.000090 0.000300 YES Maximum Displacement 0.036160 0.001800 NO RMS Displacement 0.007990 0.001200 NO Predicted change in Energy=-1.450620D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.921359 -0.806691 -1.535547 2 16 0 -2.761469 -0.328248 -0.880304 3 16 0 -2.555113 -0.508802 1.358279 4 16 0 -0.610268 -0.936314 1.604925 5 6 0 2.789433 -1.097858 1.518372 6 6 0 1.836604 -2.513276 -0.736807 7 6 0 3.364341 -0.129201 -1.085492 8 15 0 1.986595 -0.810582 -0.099824 9 6 0 -1.064952 2.293157 0.344999 10 6 0 -0.038428 2.166006 1.322685 11 6 0 1.228220 2.116953 0.657938 12 6 0 0.978282 2.198791 -0.751153 13 6 0 -0.443238 2.285834 -0.933295 14 1 0 3.737029 -1.646845 1.389809 15 1 0 2.991099 -0.138195 2.018619 16 1 0 2.120273 -1.690408 2.162215 17 1 0 2.784352 -3.059428 -0.601697 18 1 0 1.030247 -3.029842 -0.192030 19 1 0 1.575984 -2.497177 -1.805908 20 1 0 4.228078 -0.813607 -1.063373 21 1 0 3.043669 0.019633 -2.127915 22 1 0 3.672409 0.845406 -0.673662 23 1 0 -2.134031 2.332678 0.537096 24 1 0 -0.195907 2.066740 2.395808 25 1 0 2.206557 2.038991 1.132043 26 1 0 -0.965089 2.300876 -1.889375 27 1 0 1.732138 2.180613 -1.536373 28 25 0 0.128800 0.450329 0.003986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.011033 0.000000 3 S 3.336483 2.255313 0.000000 4 S 3.158504 3.342719 2.006495 0.000000 5 C 4.814685 6.095774 5.379293 3.404637 0.000000 6 C 3.340176 5.092858 5.262554 3.736001 2.827919 7 C 4.362198 6.132476 6.415298 4.866959 2.837062 8 P 3.243072 4.835897 4.779566 3.108967 1.829108 9 C 3.628516 3.354296 3.331409 3.496231 5.266125 10 C 4.217344 4.299932 3.672815 3.167182 4.322950 11 C 4.240255 4.925730 4.658185 3.687718 3.675969 12 C 3.640993 4.515345 4.926017 4.231250 4.393053 13 C 3.186694 3.494342 4.185848 4.105204 5.283012 14 H 5.564545 7.008751 6.394309 4.410229 1.102657 15 H 5.327881 6.444525 5.597666 3.711869 1.100849 16 H 4.868874 5.911328 4.888941 2.887055 1.101556 17 H 4.436124 6.188141 6.233545 4.571678 2.888334 18 H 3.249032 4.706318 4.649075 3.209859 3.122943 19 H 3.027799 4.937053 5.570608 4.341633 3.805442 20 H 5.171044 7.008769 7.208952 5.526704 2.969159 21 H 4.093306 5.947871 6.616581 5.310290 3.822150 22 H 4.957316 6.543313 6.689148 5.167960 3.059565 23 H 3.952475 3.079485 2.987584 3.761438 6.080459 24 H 4.923255 4.801144 3.643588 3.132973 4.438111 25 H 4.999780 5.859577 5.405176 4.124385 3.213848 26 H 3.127950 3.340284 4.579271 4.776549 6.104144 27 H 3.995627 5.188190 5.830308 5.006980 4.604098 28 Mn 2.247909 3.121186 3.155540 2.243213 3.430630 6 7 8 9 10 6 C 0.000000 7 C 2.852959 0.000000 8 P 1.824119 1.825926 0.000000 9 C 5.717615 5.247167 4.375272 0.000000 10 C 5.445450 4.758795 3.870959 1.423302 0.000000 11 C 4.873855 3.556370 3.117659 2.321125 1.431326 12 C 4.789624 3.350315 3.239946 2.320616 2.309888 13 C 5.316742 4.511454 4.023252 1.421485 2.295143 14 H 2.980741 2.927329 2.445887 6.298751 5.366229 15 H 3.816574 3.126482 2.439043 5.016375 3.869328 16 H 3.026864 3.812174 2.430799 5.414492 4.498525 17 H 1.102163 3.025999 2.438360 6.660596 6.243115 18 H 1.101742 3.828836 2.418309 5.745657 5.516635 19 H 1.100526 3.053609 2.433911 5.877775 5.842918 20 H 2.952062 1.102244 2.439812 6.296956 5.724896 21 H 3.131743 1.100740 2.433067 5.307069 5.100282 22 H 3.828173 1.101984 2.431781 5.057297 4.415847 23 H 6.393124 6.239049 5.221620 1.086919 2.244211 24 H 5.909392 5.442147 4.389815 2.238821 1.089149 25 H 4.934835 3.310436 3.112225 3.374435 2.256642 26 H 5.688053 5.029460 4.647161 2.236618 3.345777 27 H 4.762648 2.864023 3.328013 3.372824 3.362935 28 Mn 3.499760 3.462881 2.247682 2.222015 2.170364 11 12 13 14 15 11 C 0.000000 12 C 1.433424 0.000000 13 C 2.313940 1.435782 0.000000 14 H 4.582132 5.194547 6.191721 0.000000 15 H 3.169367 4.145428 5.136573 1.796618 0.000000 16 H 4.189822 4.991766 5.653696 1.792319 1.785587 17 H 5.550058 5.561752 6.252929 2.620893 3.929682 18 H 5.220262 5.258700 5.565703 3.426597 4.134432 19 H 5.242296 4.849935 5.264590 3.950416 4.711087 20 H 4.533237 4.442206 5.607553 2.636953 3.388949 21 H 3.931358 3.303032 4.326812 3.953768 4.149869 22 H 3.060074 3.015954 4.368157 3.236264 2.946189 23 H 3.371331 3.371054 2.241211 7.143743 5.879377 24 H 2.247410 3.361476 3.345460 5.501884 3.893715 25 H 1.089952 2.254024 3.368674 3.999272 2.478238 26 H 3.366487 2.254476 1.089331 6.960421 6.072306 27 H 2.252329 1.088669 2.259875 5.218387 4.427168 28 Mn 2.100956 2.085419 2.138879 4.397495 3.549347 16 17 18 19 20 16 H 0.000000 17 H 3.155063 0.000000 18 H 2.919710 1.801552 0.000000 19 H 4.085722 1.796219 1.784983 0.000000 20 H 3.951713 2.709465 3.987112 3.227904 0.000000 21 H 4.709789 3.446331 4.135314 2.931231 1.797321 22 H 4.108732 4.005190 4.714927 4.104855 1.792475 23 H 6.076622 7.386619 6.269043 6.525441 7.275784 24 H 4.419889 6.644138 5.845981 6.451616 6.311416 25 H 3.870028 5.416048 5.369352 5.441139 4.128404 26 H 6.470331 6.667029 5.939604 5.430039 6.111568 27 H 5.367961 5.425754 5.426671 4.688150 3.926678 28 Mn 3.634099 4.442657 3.600363 3.749379 4.420505 21 22 23 24 25 21 H 0.000000 22 H 1.786635 0.000000 23 H 6.265862 6.114954 0.000000 24 H 5.928706 5.086961 2.698492 0.000000 25 H 3.925033 2.614181 4.391004 2.714720 0.000000 26 H 4.618561 5.010264 2.693548 4.359960 4.388267 27 H 2.596126 2.508327 4.389722 4.380910 2.713959 28 Mn 3.636888 3.629389 2.991296 2.905001 2.848409 26 27 28 26 H 0.000000 27 H 2.722886 0.000000 28 Mn 2.864599 2.817318 0.000000 Stoichiometry C8H14MnPS4 Framework group C1[X(C8H14MnPS4)] Deg. of freedom 78 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 -0.735532 -0.909461 -1.637310 2 16 0 -2.652838 -0.663973 -1.082399 3 16 0 -2.545857 -0.830355 1.164223 4 16 0 -0.579229 -1.017489 1.515474 5 6 0 2.814316 -0.760380 1.611928 6 6 0 2.164401 -2.269353 -0.689754 7 6 0 3.404340 0.285999 -0.958264 8 15 0 2.069954 -0.564702 -0.047371 9 6 0 -1.358926 2.138823 0.229631 10 6 0 -0.378307 2.133070 1.261204 11 6 0 0.918496 2.243446 0.665543 12 6 0 0.736096 2.301881 -0.755027 13 6 0 -0.673570 2.214944 -1.013394 14 1 0 3.827648 -1.188280 1.535040 15 1 0 2.869607 0.213963 2.121308 16 1 0 2.189504 -1.434111 2.219481 17 1 0 3.163440 -2.695894 -0.503344 18 1 0 1.399596 -2.883948 -0.188573 19 1 0 1.961310 -2.279368 -1.771332 20 1 0 4.343138 -0.287421 -0.889056 21 1 0 3.124015 0.400201 -2.016566 22 1 0 3.567968 1.288716 -0.531469 23 1 0 -2.433500 2.045858 0.363952 24 1 0 -0.579555 2.009248 2.324412 25 1 0 1.872246 2.283412 1.191623 26 1 0 -1.141453 2.171210 -1.996153 27 1 0 1.527376 2.380681 -1.498577 28 25 0 0.068543 0.458246 -0.044848 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5647516 0.3626360 0.3246964 Standard basis: def2TZVPP (5D, 7F) There are 818 symmetry adapted cartesian basis functions of A symmetry. There are 718 symmetry adapted basis functions of A symmetry. 718 basis functions, 1121 primitive gaussians, 818 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2173.2607299789 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 28. 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= 33930 NPrTT= 100133 LenC2= 31384 LenP2D= 68393. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 718 RedAO= T EigKep= 2.20D-05 NBF= 718 NBsUse= 718 1.00D-06 EigRej= -1.00D+00 NBFU= 718 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999998 -0.001184 0.000353 -0.001300 Ang= -0.21 deg. ExpMin= 3.93D-02 ExpMax= 2.77D+05 ExpMxC= 2.68D+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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 15567852. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 707. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2201 851. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 707. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1302 1276. Error on total polarization charges = 0.01947 SCF Done: E(RMN15L) = -3398.05913668 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0030 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 100133 LenC2= 31384 LenP2D= 68393. 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 -0.000098613 0.000402670 0.000148120 2 16 0.000084683 -0.000091645 -0.000136848 3 16 -0.000250550 0.000073366 0.000099840 4 16 0.000100208 -0.000087063 -0.000132263 5 6 -0.000081108 -0.000154049 0.000008170 6 6 0.000094781 0.000139134 -0.000266639 7 6 0.000126236 0.000142929 0.000224609 8 15 -0.000258846 -0.000023240 -0.000326885 9 6 -0.000080757 0.000215550 -0.000259961 10 6 -0.000127077 0.000051149 -0.000120591 11 6 0.000073518 0.000176132 -0.000376173 12 6 -0.000060193 0.000182019 -0.000201098 13 6 -0.000052471 0.000185157 -0.000248314 14 1 0.000008567 0.000020792 -0.000004869 15 1 -0.000014940 0.000011602 0.000000354 16 1 0.000006743 0.000005183 0.000015367 17 1 -0.000011383 -0.000013394 -0.000014263 18 1 0.000000372 -0.000010738 0.000002880 19 1 -0.000014026 0.000025264 -0.000005671 20 1 0.000008315 0.000013510 0.000001784 21 1 0.000013887 -0.000026894 -0.000011201 22 1 0.000006929 -0.000018936 -0.000013564 23 1 -0.000018219 -0.000044405 0.000028254 24 1 0.000047659 -0.000003901 -0.000002180 25 1 -0.000028726 -0.000083844 0.000027797 26 1 0.000011367 -0.000003911 0.000007311 27 1 -0.000072374 -0.000080468 0.000002211 28 25 0.000586019 -0.001001968 0.001553824 ------------------------------------------------------------------- Cartesian Forces: Max 0.001553824 RMS 0.000244762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000259689 RMS 0.000063726 Search for a local minimum. Step number 11 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 DE= -4.37D-05 DEPred=-1.45D-05 R= 3.02D+00 TightC=F SS= 1.41D+00 RLast= 7.50D-02 DXNew= 1.3163D+00 2.2500D-01 Trust test= 3.02D+00 RLast= 7.50D-02 DXMaxT set to 7.83D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00303 0.00784 0.00895 0.00934 0.01307 Eigenvalues --- 0.02005 0.02963 0.03117 0.03277 0.03505 Eigenvalues --- 0.03591 0.03647 0.03734 0.04468 0.04564 Eigenvalues --- 0.04682 0.04846 0.04901 0.05094 0.05262 Eigenvalues --- 0.05361 0.05528 0.05940 0.05991 0.06021 Eigenvalues --- 0.06048 0.06094 0.06205 0.06396 0.07809 Eigenvalues --- 0.08342 0.09279 0.11221 0.11986 0.12411 Eigenvalues --- 0.12898 0.13909 0.14170 0.14457 0.14968 Eigenvalues --- 0.15617 0.15954 0.15995 0.15999 0.16000 Eigenvalues --- 0.16000 0.16008 0.16023 0.16029 0.16800 Eigenvalues --- 0.17004 0.19088 0.19953 0.20854 0.24513 Eigenvalues --- 0.24613 0.24975 0.29441 0.31362 0.32587 Eigenvalues --- 0.32960 0.33437 0.33452 0.33489 0.33548 Eigenvalues --- 0.33595 0.33645 0.33718 0.33751 0.33791 Eigenvalues --- 0.34299 0.34841 0.34966 0.34986 0.35027 Eigenvalues --- 0.35075 0.35147 0.35996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-3.24751011D-05. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.75990 -0.44120 -0.73019 0.72328 -0.44641 RFO-DIIS coefs: 0.13463 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00708900 RMS(Int)= 0.00003070 Iteration 2 RMS(Cart)= 0.00004301 RMS(Int)= 0.00001983 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001983 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.80030 -0.00012 -0.00015 -0.00060 -0.00074 3.79956 R2 4.24793 -0.00023 0.00448 -0.00315 0.00133 4.24926 R3 4.26192 0.00009 0.00633 -0.00121 0.00512 4.26705 R4 3.79173 0.00026 -0.00080 0.00086 0.00005 3.79178 R5 4.23906 -0.00003 -0.00178 0.00104 -0.00074 4.23832 R6 3.45651 0.00000 -0.00002 0.00008 0.00006 3.45657 R7 2.08372 -0.00000 -0.00005 0.00001 -0.00004 2.08368 R8 2.08030 0.00001 0.00029 -0.00003 0.00026 2.08056 R9 2.08164 0.00000 -0.00027 0.00010 -0.00017 2.08147 R10 3.44709 -0.00004 -0.00059 0.00001 -0.00058 3.44651 R11 2.08279 -0.00000 0.00001 -0.00001 -0.00000 2.08278 R12 2.08199 0.00001 0.00004 0.00003 0.00006 2.08205 R13 2.07969 0.00001 -0.00020 0.00010 -0.00011 2.07959 R14 3.45050 0.00005 0.00009 0.00017 0.00026 3.45076 R15 2.08294 -0.00000 -0.00007 0.00003 -0.00004 2.08290 R16 2.08010 0.00000 0.00003 -0.00002 0.00001 2.08011 R17 2.08245 -0.00002 0.00015 -0.00012 0.00003 2.08248 R18 4.24750 -0.00014 0.00305 -0.00158 0.00147 4.24897 R19 2.68965 -0.00000 -0.00028 -0.00005 -0.00036 2.68929 R20 2.68622 0.00007 -0.00005 0.00023 0.00022 2.68644 R21 2.05398 0.00002 -0.00011 0.00006 -0.00005 2.05393 R22 4.19900 0.00014 -0.00331 0.00231 -0.00100 4.19800 R23 2.70481 0.00014 0.00055 0.00026 0.00078 2.70560 R24 2.05819 -0.00001 0.00009 -0.00004 0.00004 2.05824 R25 4.10139 -0.00005 -0.00113 -0.00086 -0.00198 4.09942 R26 2.70878 -0.00003 -0.00002 -0.00003 -0.00005 2.70873 R27 2.05971 -0.00001 0.00015 -0.00005 0.00010 2.05981 R28 3.97023 -0.00007 -0.00107 -0.00111 -0.00216 3.96807 R29 2.71324 -0.00003 0.00040 -0.00027 0.00012 2.71335 R30 2.05729 -0.00005 0.00010 -0.00026 -0.00016 2.05713 R31 3.94087 0.00013 -0.00130 0.00099 -0.00031 3.94056 R32 2.05854 -0.00001 -0.00004 -0.00003 -0.00007 2.05847 R33 4.04190 0.00024 -0.00345 0.00326 -0.00020 4.04169 A1 1.64214 0.00016 -0.00138 0.00170 0.00032 1.64245 A2 1.79327 -0.00003 0.00072 -0.00018 0.00056 1.79382 A3 1.80057 -0.00006 -0.00018 -0.00045 -0.00063 1.79994 A4 1.67087 0.00005 -0.00009 -0.00000 -0.00009 1.67079 A5 1.93077 0.00000 0.00018 0.00003 0.00021 1.93098 A6 1.92358 -0.00003 -0.00299 0.00067 -0.00233 1.92125 A7 1.91234 0.00003 0.00219 -0.00046 0.00174 1.91408 A8 1.90665 0.00000 0.00018 -0.00008 0.00010 1.90675 A9 1.89903 -0.00000 0.00023 0.00008 0.00031 1.89934 A10 1.89085 -0.00001 0.00025 -0.00026 -0.00001 1.89084 A11 1.92733 0.00004 -0.00127 0.00075 -0.00052 1.92681 A12 1.90198 0.00001 -0.00062 0.00023 -0.00040 1.90158 A13 1.92308 -0.00004 0.00156 -0.00080 0.00076 1.92384 A14 1.91389 -0.00002 -0.00033 0.00002 -0.00031 1.91358 A15 1.90707 0.00000 0.00040 -0.00007 0.00032 1.90739 A16 1.89008 0.00001 0.00030 -0.00014 0.00015 1.89023 A17 1.92702 0.00000 0.00169 -0.00060 0.00110 1.92811 A18 1.91969 0.00001 0.00055 0.00007 0.00062 1.92031 A19 1.91690 0.00002 -0.00207 0.00062 -0.00145 1.91545 A20 1.90842 -0.00001 0.00022 -0.00025 -0.00003 1.90839 A21 1.89925 -0.00002 0.00037 -0.00032 0.00006 1.89931 A22 1.89207 0.00000 -0.00080 0.00049 -0.00032 1.89175 A23 1.77054 0.00006 0.00126 0.00019 0.00145 1.77200 A24 1.77725 -0.00004 -0.00204 -0.00022 -0.00227 1.77498 A25 1.99329 -0.00004 0.00019 -0.00038 -0.00021 1.99307 A26 1.79453 -0.00004 0.00197 -0.00097 0.00101 1.79553 A27 2.06213 0.00000 0.00189 -0.00016 0.00173 2.06386 A28 2.02556 0.00005 -0.00317 0.00138 -0.00180 2.02376 A29 1.87739 -0.00002 0.00014 -0.00016 -0.00003 1.87737 A30 2.20339 0.00001 -0.00068 0.00025 -0.00043 2.20296 A31 2.20100 0.00001 0.00079 -0.00019 0.00059 2.20159 A32 2.19654 -0.00000 0.00357 -0.00118 0.00239 2.19893 A33 1.89894 -0.00002 -0.00008 0.00008 0.00002 1.89896 A34 2.19034 -0.00002 0.00039 -0.00015 0.00020 2.19054 A35 2.19250 0.00004 -0.00052 0.00015 -0.00035 2.19215 A36 2.13856 -0.00006 -0.00251 0.00045 -0.00206 2.13650 A37 1.87579 0.00000 0.00006 -0.00013 -0.00007 1.87572 A38 2.20776 0.00000 -0.00009 -0.00002 -0.00013 2.20763 A39 2.19961 -0.00001 0.00003 0.00015 0.00020 2.19981 A40 2.15120 -0.00008 -0.00006 -0.00091 -0.00097 2.15023 A41 1.87633 0.00000 -0.00018 0.00010 -0.00008 1.87625 A42 2.19855 -0.00000 -0.00130 0.00060 -0.00069 2.19786 A43 2.20818 -0.00000 0.00150 -0.00071 0.00078 2.20895 A44 2.12850 -0.00002 0.00177 -0.00088 0.00089 2.12940 A45 1.89574 0.00003 0.00006 0.00010 0.00016 1.89590 A46 2.18912 0.00001 0.00006 0.00004 0.00012 2.18924 A47 2.19750 -0.00004 -0.00003 -0.00020 -0.00024 2.19726 A48 2.12302 0.00003 0.00173 -0.00036 0.00137 2.12439 A49 1.55999 -0.00002 0.00207 -0.00077 0.00131 1.56131 A50 1.61161 0.00006 -0.00297 0.00114 -0.00180 1.60982 A51 1.89430 -0.00008 -0.00473 -0.00004 -0.00477 1.88953 A52 2.53602 -0.00008 -0.00444 -0.00018 -0.00465 2.53136 A53 2.69341 -0.00012 -0.00073 -0.00051 -0.00127 2.69215 A54 1.99451 -0.00010 -0.00095 -0.00052 -0.00147 1.99304 A55 1.62564 -0.00007 -0.00374 0.00005 -0.00370 1.62194 A56 1.52929 0.00001 -0.00277 0.00130 -0.00150 1.52779 A57 1.79890 0.00004 0.00212 0.00010 0.00216 1.80106 A58 1.60044 0.00007 0.00021 0.00061 0.00079 1.60123 A59 2.02709 0.00013 -0.00160 0.00126 -0.00035 2.02674 A60 2.71627 0.00011 -0.00072 0.00106 0.00033 2.71660 A61 2.42660 0.00001 0.00314 -0.00051 0.00260 2.42920 A62 2.72976 -0.00000 0.00680 -0.00149 0.00531 2.73507 A63 2.13555 0.00002 0.00743 -0.00096 0.00646 2.14200 A64 1.59766 -0.00001 0.00618 -0.00134 0.00487 1.60253 A65 1.68800 0.00001 0.00221 -0.00081 0.00146 1.68946 A66 2.32161 -0.00001 0.00027 -0.00082 -0.00051 2.32109 A67 1.13235 0.00001 0.00073 -0.00014 0.00059 1.13294 A68 1.13632 -0.00002 0.00086 -0.00050 0.00037 1.13669 A69 1.14683 0.00002 0.00054 -0.00001 0.00052 1.14736 A70 1.12328 -0.00002 0.00069 -0.00039 0.00030 1.12357 A71 1.15447 -0.00004 0.00074 -0.00039 0.00035 1.15483 D1 -0.77727 0.00002 0.00154 0.00105 0.00260 -0.77466 D2 1.17323 -0.00001 -0.00040 -0.00065 -0.00107 1.17216 D3 2.70204 -0.00001 -0.00304 0.00060 -0.00249 2.69955 D4 -0.63467 -0.00005 -0.00301 -0.00049 -0.00346 -0.63813 D5 -0.43403 -0.00011 -0.00356 -0.00061 -0.00414 -0.43817 D6 -1.86283 0.00005 0.00495 -0.00029 0.00463 -1.85819 D7 -1.86301 0.00002 -0.00208 0.00018 -0.00187 -1.86488 D8 -1.25427 -0.00002 -0.00353 -0.00009 -0.00359 -1.25786 D9 0.06389 -0.00004 0.00018 -0.00239 -0.00221 0.06168 D10 0.68469 -0.00001 -0.00027 0.00148 0.00121 0.68590 D11 -1.13856 0.00006 -0.00018 -0.00032 -0.00048 -1.13904 D12 -2.75066 0.00000 0.00284 -0.00148 0.00136 -2.74930 D13 0.76204 -0.00002 -0.00439 -0.00053 -0.00493 0.75711 D14 1.39761 -0.00001 -0.00457 -0.00051 -0.00507 1.39254 D15 1.95216 0.00002 -0.00277 -0.00057 -0.00335 1.94881 D16 1.76857 -0.00009 0.00375 -0.00280 0.00100 1.76958 D17 0.50347 -0.00006 -0.00322 -0.00117 -0.00444 0.49903 D18 0.98822 -0.00000 0.00468 -0.00058 0.00410 0.99232 D19 -0.85980 0.00003 0.00280 0.00046 0.00325 -0.85654 D20 -3.05696 0.00002 0.00808 -0.00087 0.00721 -3.04975 D21 3.09866 -0.00001 0.00305 -0.00021 0.00284 3.10149 D22 1.25064 0.00002 0.00116 0.00082 0.00199 1.25263 D23 -0.94652 0.00001 0.00644 -0.00051 0.00594 -0.94058 D24 -1.10543 -0.00002 0.00288 -0.00041 0.00247 -1.10296 D25 -2.95345 0.00001 0.00100 0.00063 0.00162 -2.95182 D26 1.13258 0.00000 0.00628 -0.00070 0.00558 1.13815 D27 -0.81049 0.00000 -0.00123 -0.00020 -0.00142 -0.81192 D28 1.02391 -0.00003 -0.00249 -0.00064 -0.00314 1.02077 D29 -3.00348 0.00000 -0.00367 0.00025 -0.00342 -3.00689 D30 1.29279 0.00001 -0.00282 0.00044 -0.00239 1.29040 D31 3.12719 -0.00002 -0.00409 -0.00001 -0.00410 3.12309 D32 -0.90019 0.00001 -0.00526 0.00088 -0.00438 -0.90457 D33 -2.91889 0.00000 -0.00192 -0.00007 -0.00199 -2.92088 D34 -1.08449 -0.00003 -0.00318 -0.00052 -0.00370 -1.08819 D35 1.17131 0.00000 -0.00435 0.00037 -0.00398 1.16733 D36 0.95385 0.00002 -0.00166 -0.00022 -0.00188 0.95197 D37 -0.87538 -0.00002 -0.00295 -0.00009 -0.00304 -0.87842 D38 3.12961 -0.00002 -0.00484 -0.00005 -0.00488 3.12473 D39 3.06152 0.00001 0.00006 -0.00087 -0.00081 3.06071 D40 1.23229 -0.00003 -0.00124 -0.00074 -0.00197 1.23032 D41 -1.04590 -0.00003 -0.00312 -0.00070 -0.00381 -1.04972 D42 -1.14063 0.00003 -0.00188 0.00016 -0.00172 -1.14235 D43 -2.96986 -0.00001 -0.00317 0.00029 -0.00288 -2.97273 D44 1.03513 -0.00002 -0.00505 0.00033 -0.00472 1.03041 D45 -2.45774 0.00002 0.00428 0.00142 0.00570 -2.45204 D46 -0.89946 -0.00000 0.00636 0.00065 0.00703 -0.89243 D47 1.16100 0.00012 0.01292 0.00252 0.01550 1.17650 D48 0.68014 0.00008 0.00458 0.00224 0.00678 0.68692 D49 1.12699 0.00013 0.00452 0.00197 0.00650 1.13349 D50 1.82215 0.00011 0.00546 0.00185 0.00731 1.82947 D51 2.14126 0.00006 0.01220 0.00039 0.01255 2.15382 D52 -0.37794 0.00007 0.00773 0.00122 0.00895 -0.36899 D53 1.18034 0.00005 0.00981 0.00046 0.01028 1.19062 D54 -3.04239 0.00018 0.01636 0.00233 0.01875 -3.02364 D55 2.75993 0.00014 0.00803 0.00204 0.01003 2.76997 D56 -3.07640 0.00018 0.00797 0.00177 0.00975 -3.06664 D57 -2.38123 0.00016 0.00891 0.00166 0.01057 -2.37067 D58 -2.06213 0.00011 0.01565 0.00020 0.01581 -2.04632 D59 1.76536 0.00006 0.00935 0.00097 0.01032 1.77568 D60 -2.95954 0.00004 0.01143 0.00020 0.01165 -2.94789 D61 -0.89908 0.00016 0.01799 0.00207 0.02011 -0.87897 D62 -1.37995 0.00013 0.00965 0.00179 0.01140 -1.36855 D63 -0.93309 0.00017 0.00959 0.00152 0.01112 -0.92198 D64 -0.23793 0.00015 0.01053 0.00140 0.01193 -0.22600 D65 0.08118 0.00010 0.01727 -0.00006 0.01717 0.09835 D66 0.02802 -0.00000 -0.00055 0.00030 -0.00025 0.02776 D67 -3.05932 -0.00000 0.00376 -0.00144 0.00234 -3.05699 D68 3.11529 -0.00002 0.00417 -0.00170 0.00246 3.11775 D69 0.02795 -0.00002 0.00848 -0.00344 0.00505 0.03301 D70 -0.03320 0.00002 0.00007 -0.00007 -0.00000 -0.03321 D71 3.06672 -0.00002 0.00244 -0.00138 0.00107 3.06779 D72 -3.12058 0.00003 -0.00458 0.00191 -0.00267 -3.12325 D73 -0.02065 -0.00001 -0.00220 0.00060 -0.00160 -0.02225 D74 0.85495 0.00006 -0.00011 0.00034 0.00023 0.85519 D75 -0.78203 0.00009 -0.00190 0.00114 -0.00072 -0.78275 D76 -2.79183 -0.00004 -0.00855 -0.00081 -0.00939 -2.80122 D77 -2.75427 -0.00004 0.00072 -0.00020 0.00052 -2.75375 D78 2.75408 -0.00003 0.00079 -0.00033 0.00046 2.75454 D79 -0.01210 -0.00001 0.00081 -0.00041 0.00040 -0.01170 D80 3.12245 0.00003 0.00139 -0.00014 0.00125 3.12370 D81 3.07515 -0.00001 -0.00348 0.00131 -0.00217 3.07298 D82 -0.07348 0.00003 -0.00291 0.00158 -0.00132 -0.07480 D83 1.81097 0.00011 0.00032 0.00064 0.00095 1.81192 D84 0.21634 0.00004 -0.00333 0.00111 -0.00219 0.21415 D85 -1.32410 -0.00001 -0.00025 -0.00080 -0.00098 -1.32508 D86 -2.76040 -0.00003 0.00052 -0.00025 0.00024 -2.76016 D87 2.75508 0.00002 0.00013 0.00022 0.00032 2.75540 D88 -0.00837 0.00002 -0.00075 0.00036 -0.00040 -0.00876 D89 -3.13341 0.00005 -0.00185 0.00116 -0.00070 -3.13410 D90 3.14023 -0.00002 -0.00133 0.00009 -0.00124 3.13899 D91 0.01519 0.00001 -0.00242 0.00089 -0.00154 0.01365 D92 -2.10031 -0.00007 -0.00987 0.00005 -0.00979 -2.11011 D93 1.15889 0.00000 -0.00400 0.00052 -0.00346 1.15543 D94 -0.37885 0.00000 -0.00394 -0.00028 -0.00417 -0.38302 D95 2.77777 -0.00000 -0.00041 0.00002 -0.00043 2.77734 D96 -2.77434 -0.00001 -0.00005 -0.00032 -0.00040 -2.77474 D97 0.02581 -0.00002 0.00042 -0.00018 0.00025 0.02606 D98 -3.07386 0.00001 -0.00197 0.00113 -0.00084 -3.07470 D99 -3.13245 -0.00005 0.00150 -0.00096 0.00053 -3.13192 D100 0.05106 -0.00001 -0.00090 0.00034 -0.00056 0.05051 D101 -1.03116 -0.00005 -0.00631 0.00068 -0.00563 -1.03679 D102 2.36811 0.00010 -0.01076 0.00336 -0.00743 2.36068 D103 0.63797 0.00000 -0.00872 0.00149 -0.00718 0.63079 D104 -2.77802 0.00000 -0.00147 0.00071 -0.00078 -2.77880 D105 2.77696 0.00001 -0.00158 0.00080 -0.00078 2.77617 D106 -0.09884 -0.00001 -0.00328 0.00014 -0.00315 -0.10199 D107 -1.71638 0.00009 -0.00251 0.00132 -0.00115 -1.71753 D108 1.57929 -0.00000 -0.01087 0.00164 -0.00919 1.57009 D109 -2.76045 0.00001 -0.00010 0.00012 0.00000 -2.76045 D110 2.76847 -0.00006 -0.00021 -0.00029 -0.00051 2.76796 Item Value Threshold Converged? Maximum Force 0.000260 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.031047 0.001800 NO RMS Displacement 0.007099 0.001200 NO Predicted change in Energy=-1.623207D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.924085 -0.808404 -1.526899 2 16 0 -2.762270 -0.331248 -0.866541 3 16 0 -2.548054 -0.503251 1.374708 4 16 0 -0.602308 -0.930346 1.615135 5 6 0 2.787630 -1.107490 1.518283 6 6 0 1.836017 -2.512511 -0.745730 7 6 0 3.366471 -0.126534 -1.077385 8 15 0 1.985964 -0.813686 -0.099358 9 6 0 -1.066831 2.293578 0.338377 10 6 0 -0.041232 2.172705 1.317549 11 6 0 1.226527 2.122287 0.654130 12 6 0 0.977841 2.197473 -0.755526 13 6 0 -0.443720 2.281313 -0.939329 14 1 0 3.737620 -1.651879 1.388044 15 1 0 2.984895 -0.148621 2.022096 16 1 0 2.120590 -1.705069 2.159519 17 1 0 2.784223 -3.058709 -0.614076 18 1 0 1.030710 -3.032322 -0.202419 19 1 0 1.574148 -2.491288 -1.814378 20 1 0 4.231743 -0.808965 -1.055294 21 1 0 3.049758 0.026993 -2.120345 22 1 0 3.670537 0.846785 -0.659532 23 1 0 -2.135942 2.334560 0.529829 24 1 0 -0.199485 2.076116 2.390826 25 1 0 2.204417 2.046975 1.129702 26 1 0 -0.964443 2.291973 -1.896042 27 1 0 1.732996 2.177300 -1.539329 28 25 0 0.130539 0.451796 0.008004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.010641 0.000000 3 S 3.339119 2.258024 0.000000 4 S 3.160820 3.344109 2.006524 0.000000 5 C 4.810344 6.090265 5.371708 3.395946 0.000000 6 C 3.336520 5.090849 5.268155 3.744644 2.829383 7 C 4.367594 6.135783 6.413757 4.862817 2.834577 8 P 3.241340 4.833947 4.777715 3.106807 1.829140 9 C 3.622419 3.349037 3.330203 3.498510 5.274117 10 C 4.213945 4.294657 3.667174 3.167379 4.336177 11 C 4.239218 4.923695 4.654046 3.686019 3.689887 12 C 3.639730 4.516102 4.925823 4.230857 4.400946 13 C 3.181562 3.493772 4.187694 4.106724 5.288239 14 H 5.562359 7.005412 6.389775 4.405356 1.102634 15 H 5.320790 6.434865 5.581971 3.693879 1.100986 16 H 4.864538 5.906500 4.884315 2.882833 1.101466 17 H 4.432681 6.185981 6.238493 4.579072 2.890367 18 H 3.243653 4.703569 4.657369 3.223128 3.122909 19 H 3.025873 4.936465 5.578092 4.351444 3.807108 20 H 5.177351 7.012849 7.208607 5.523946 2.966122 21 H 4.103839 5.956512 6.620578 5.311110 3.820389 22 H 4.960093 6.543058 6.680688 5.156501 3.056402 23 H 3.946765 3.073868 2.989453 3.766899 6.088211 24 H 4.918747 4.793089 3.633374 3.130938 4.451913 25 H 4.999824 5.857381 5.399043 4.120412 3.231375 26 H 3.122537 3.342655 4.584638 4.779419 6.106719 27 H 3.996832 5.191616 5.831325 5.006171 4.609890 28 Mn 2.248613 3.121911 3.155131 2.242822 3.431100 6 7 8 9 10 6 C 0.000000 7 C 2.853975 0.000000 8 P 1.823812 1.826065 0.000000 9 C 5.718418 5.245521 4.377928 0.000000 10 C 5.452746 4.757589 3.877587 1.423110 0.000000 11 C 4.879799 3.554532 3.124808 2.321321 1.431740 12 C 4.787537 3.348157 3.242521 2.320893 2.310143 13 C 5.311820 4.509362 4.023423 1.421602 2.295059 14 H 2.984925 2.922802 2.446065 6.304854 5.377001 15 H 3.816905 3.122959 2.437364 5.021527 3.878452 16 H 3.028765 3.810715 2.432121 5.428203 4.518796 17 H 1.102161 3.025115 2.437679 6.662188 6.251565 18 H 1.101775 3.829484 2.417742 5.749552 5.527357 19 H 1.100470 3.057392 2.434181 5.874016 5.845619 20 H 2.955910 1.102223 2.440770 6.296267 5.725300 21 H 3.132381 1.100746 2.433677 5.303681 5.096805 22 H 3.828546 1.102001 2.430790 5.052889 4.409551 23 H 6.395124 6.238323 5.224695 1.086891 2.243772 24 H 5.919185 5.440238 4.396380 2.238778 1.089172 25 H 4.943873 3.308435 3.121168 3.374622 2.256997 26 H 5.678808 5.027543 4.645223 2.236765 3.345701 27 H 4.757598 2.861692 3.329190 3.373179 3.362984 28 Mn 3.501983 3.461761 2.248460 2.221487 2.169319 11 12 13 14 15 11 C 0.000000 12 C 1.433397 0.000000 13 C 2.313899 1.435844 0.000000 14 H 4.592227 5.198921 6.194374 0.000000 15 H 3.181229 4.153024 5.141014 1.796775 0.000000 16 H 4.208824 5.003319 5.663020 1.792426 1.785620 17 H 5.556751 5.559718 6.248299 2.626142 3.931702 18 H 5.228959 5.259228 5.563425 3.429658 4.133163 19 H 5.243991 4.843679 5.255019 3.954837 4.711351 20 H 4.532735 4.440316 5.605642 2.631457 3.385412 21 H 3.925830 3.296446 4.322170 3.949754 4.146669 22 H 3.053817 3.013998 4.366150 3.231159 2.941440 23 H 3.371455 3.371435 2.241624 7.150312 5.883539 24 H 2.247611 3.361599 3.345398 5.514010 3.902012 25 H 1.090005 2.254157 3.368744 4.012353 2.495227 26 H 3.366381 2.254368 1.089296 6.960502 6.074997 27 H 2.251843 1.088584 2.260291 5.220215 4.434062 28 Mn 2.099812 2.085254 2.138772 4.397840 3.544633 16 17 18 19 20 16 H 0.000000 17 H 3.156830 0.000000 18 H 2.920306 1.801378 0.000000 19 H 4.087616 1.796378 1.785065 0.000000 20 H 3.949050 2.711335 3.989652 3.235619 0.000000 21 H 4.709631 3.443967 4.136955 2.934753 1.797288 22 H 4.106257 4.005059 4.714351 4.107462 1.792508 23 H 6.090366 7.389445 6.274337 6.522951 7.276110 24 H 4.442253 6.655702 5.859559 6.456833 6.311514 25 H 3.891708 5.426319 5.380650 5.446162 4.128032 26 H 6.476215 6.657757 5.932716 5.415782 6.109257 27 H 5.376290 5.420051 5.424085 4.679380 3.923748 28 Mn 3.638872 4.444397 3.604672 3.750576 4.420406 21 22 23 24 25 21 H 0.000000 22 H 1.786449 0.000000 23 H 6.264166 6.110913 0.000000 24 H 5.925128 5.078681 2.698142 0.000000 25 H 3.918894 2.606016 4.391045 2.714780 0.000000 26 H 4.614571 5.010046 2.694267 4.359931 4.388260 27 H 2.587521 2.509656 4.390311 4.380735 2.713475 28 Mn 3.637604 3.623976 2.992330 2.902615 2.846713 26 27 28 26 H 0.000000 27 H 2.723339 0.000000 28 Mn 2.865420 2.817707 0.000000 Stoichiometry C8H14MnPS4 Framework group C1[X(C8H14MnPS4)] Deg. of freedom 78 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 -0.732785 -0.905650 -1.639636 2 16 0 -2.650346 -0.667795 -1.083703 3 16 0 -2.542751 -0.835567 1.165508 4 16 0 -0.575554 -1.019923 1.515202 5 6 0 2.810041 -0.773128 1.611553 6 6 0 2.169997 -2.261503 -0.708036 7 6 0 3.407062 0.299643 -0.943355 8 15 0 2.070252 -0.564163 -0.048205 9 6 0 -1.366072 2.134564 0.225295 10 6 0 -0.390117 2.131791 1.261030 11 6 0 0.909320 2.246438 0.670947 12 6 0 0.732882 2.305051 -0.750341 13 6 0 -0.675426 2.213417 -1.014763 14 1 0 3.826332 -1.193753 1.533893 15 1 0 2.857495 0.197434 2.129169 16 1 0 2.187755 -1.455775 2.211537 17 1 0 3.170016 -2.686920 -0.524340 18 1 0 1.406553 -2.883145 -0.213442 19 1 0 1.968052 -2.261684 -1.789818 20 1 0 4.348084 -0.270094 -0.874258 21 1 0 3.132840 0.423639 -2.002160 22 1 0 3.563345 1.298733 -0.505406 23 1 0 -2.441007 2.040257 0.355499 24 1 0 -0.595201 2.004904 2.323167 25 1 0 1.860657 2.288273 1.201341 26 1 0 -1.138768 2.169382 -1.999618 27 1 0 1.527537 2.387243 -1.489789 28 25 0 0.068376 0.459571 -0.042585 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5643653 0.3627428 0.3247932 Standard basis: def2TZVPP (5D, 7F) There are 818 symmetry adapted cartesian basis functions of A symmetry. There are 718 symmetry adapted basis functions of A symmetry. 718 basis functions, 1121 primitive gaussians, 818 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2173.2263733656 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 28. 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= 33930 NPrTT= 100133 LenC2= 31384 LenP2D= 68387. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 718 RedAO= T EigKep= 2.20D-05 NBF= 718 NBsUse= 718 1.00D-06 EigRej= -1.00D+00 NBFU= 718 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001313 0.000375 -0.000919 Ang= -0.19 deg. ExpMin= 3.93D-02 ExpMax= 2.77D+05 ExpMxC= 2.68D+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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 15499587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 1.70D-15 for 974 741. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 1380 916. EnCoef did 4 forward-backward iterations Error on total polarization charges = 0.01946 SCF Done: E(RMN15L) = -3398.05915843 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0030 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 100133 LenC2= 31384 LenP2D= 68387. 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 -0.000111861 0.000369683 0.000335365 2 16 0.000142113 -0.000120918 0.000078053 3 16 -0.000241338 0.000098392 -0.000167251 4 16 -0.000048381 -0.000197442 -0.000128226 5 6 -0.000103234 -0.000096527 0.000028534 6 6 0.000103825 0.000056229 -0.000116813 7 6 0.000063905 0.000130498 0.000112231 8 15 -0.000018403 0.000529622 -0.000331377 9 6 0.000019779 0.000465835 -0.000226527 10 6 0.000061776 -0.000156435 -0.000164946 11 6 0.000063417 0.000092334 -0.000267273 12 6 -0.000051488 0.000166561 -0.000119982 13 6 0.000086878 0.000359466 -0.000160727 14 1 0.000003771 0.000002543 -0.000003594 15 1 0.000007503 -0.000022875 0.000020604 16 1 -0.000014497 -0.000000491 0.000002062 17 1 -0.000015364 -0.000022721 -0.000029801 18 1 -0.000006678 -0.000011863 -0.000017302 19 1 -0.000011069 0.000043415 -0.000024282 20 1 -0.000009266 -0.000020942 0.000022669 21 1 0.000019250 -0.000037421 -0.000001999 22 1 0.000045674 -0.000027545 -0.000030306 23 1 -0.000033473 -0.000149800 -0.000023819 24 1 0.000008361 0.000085057 0.000001727 25 1 -0.000028801 -0.000060270 0.000014884 26 1 -0.000012712 -0.000041152 0.000004613 27 1 -0.000110076 -0.000074228 -0.000090947 28 25 0.000190392 -0.001359004 0.001284432 ------------------------------------------------------------------- Cartesian Forces: Max 0.001359004 RMS 0.000247701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000321926 RMS 0.000076632 Search for a local minimum. Step number 12 out of a maximum of 168 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= -2.17D-05 DEPred=-1.62D-05 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 6.61D-02 DXNew= 1.3163D+00 1.9819D-01 Trust test= 1.34D+00 RLast= 6.61D-02 DXMaxT set to 7.83D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00254 0.00624 0.00894 0.00932 0.01094 Eigenvalues --- 0.02001 0.02914 0.03119 0.03228 0.03459 Eigenvalues --- 0.03592 0.03647 0.03731 0.04394 0.04566 Eigenvalues --- 0.04665 0.04773 0.04902 0.05017 0.05237 Eigenvalues --- 0.05393 0.05524 0.05945 0.05990 0.06026 Eigenvalues --- 0.06048 0.06095 0.06207 0.06297 0.07812 Eigenvalues --- 0.08379 0.09249 0.11387 0.11942 0.12200 Eigenvalues --- 0.12892 0.13934 0.14167 0.14914 0.15396 Eigenvalues --- 0.15501 0.15940 0.15995 0.15997 0.16000 Eigenvalues --- 0.16001 0.16007 0.16017 0.16077 0.16731 Eigenvalues --- 0.17408 0.19118 0.19977 0.20995 0.24509 Eigenvalues --- 0.24617 0.24971 0.29420 0.31355 0.32340 Eigenvalues --- 0.32654 0.33437 0.33452 0.33490 0.33549 Eigenvalues --- 0.33595 0.33647 0.33715 0.33754 0.33788 Eigenvalues --- 0.34385 0.34842 0.34965 0.34986 0.35026 Eigenvalues --- 0.35055 0.35089 0.35903 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-2.33203724D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.33817 -2.00000 0.25899 0.74686 -0.54216 RFO-DIIS coefs: 0.24601 -0.04786 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00807176 RMS(Int)= 0.00002899 Iteration 2 RMS(Cart)= 0.00003550 RMS(Int)= 0.00001960 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001960 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.79956 -0.00017 -0.00073 -0.00043 -0.00116 3.79840 R2 4.24926 -0.00032 -0.00344 -0.00066 -0.00411 4.24515 R3 4.26705 -0.00017 0.00030 0.00259 0.00288 4.26993 R4 3.79178 0.00024 0.00123 0.00017 0.00141 3.79319 R5 4.23832 0.00007 0.00011 -0.00018 -0.00007 4.23825 R6 3.45657 0.00002 0.00010 0.00011 0.00021 3.45679 R7 2.08368 0.00000 -0.00001 -0.00003 -0.00004 2.08364 R8 2.08056 -0.00001 0.00004 0.00016 0.00020 2.08077 R9 2.08147 0.00001 0.00005 -0.00015 -0.00009 2.08138 R10 3.44651 -0.00000 -0.00022 -0.00028 -0.00050 3.44601 R11 2.08278 -0.00000 -0.00001 -0.00002 -0.00003 2.08275 R12 2.08205 0.00000 0.00005 0.00002 0.00008 2.08213 R13 2.07959 0.00002 0.00006 -0.00001 0.00005 2.07964 R14 3.45076 0.00005 0.00029 0.00032 0.00061 3.45138 R15 2.08290 0.00001 0.00001 -0.00000 0.00001 2.08291 R16 2.08011 -0.00001 0.00000 -0.00004 -0.00004 2.08007 R17 2.08248 -0.00002 -0.00010 0.00003 -0.00007 2.08241 R18 4.24897 -0.00022 -0.00155 -0.00045 -0.00200 4.24697 R19 2.68929 0.00000 -0.00000 -0.00002 -0.00002 2.68927 R20 2.68644 0.00007 0.00035 -0.00046 -0.00017 2.68627 R21 2.05393 0.00002 0.00002 -0.00004 -0.00002 2.05391 R22 4.19800 0.00015 0.00224 0.00041 0.00268 4.20068 R23 2.70560 0.00006 0.00048 0.00023 0.00069 2.70629 R24 2.05824 -0.00001 -0.00005 0.00006 0.00001 2.05824 R25 4.09942 -0.00007 -0.00123 -0.00128 -0.00251 4.09691 R26 2.70873 0.00001 -0.00014 0.00004 -0.00011 2.70861 R27 2.05981 -0.00002 -0.00003 0.00004 0.00001 2.05982 R28 3.96807 -0.00008 -0.00131 -0.00026 -0.00156 3.96651 R29 2.71335 -0.00007 -0.00008 -0.00027 -0.00039 2.71296 R30 2.05713 -0.00001 -0.00033 0.00027 -0.00005 2.05707 R31 3.94056 0.00013 0.00154 0.00130 0.00286 3.94342 R32 2.05847 0.00000 -0.00004 0.00002 -0.00003 2.05845 R33 4.04169 0.00027 0.00374 0.00190 0.00567 4.04737 A1 1.64245 0.00020 0.00220 0.00075 0.00296 1.64541 A2 1.79382 -0.00004 -0.00012 0.00014 0.00003 1.79385 A3 1.79994 -0.00004 -0.00076 -0.00052 -0.00127 1.79867 A4 1.67079 0.00004 0.00051 0.00019 0.00070 1.67149 A5 1.93098 -0.00000 0.00019 0.00008 0.00028 1.93126 A6 1.92125 0.00005 -0.00024 -0.00151 -0.00175 1.91950 A7 1.91408 -0.00002 0.00019 0.00118 0.00137 1.91545 A8 1.90675 -0.00002 -0.00008 0.00010 0.00002 1.90677 A9 1.89934 0.00001 0.00023 0.00010 0.00033 1.89967 A10 1.89084 -0.00002 -0.00030 0.00006 -0.00024 1.89060 A11 1.92681 0.00007 0.00067 -0.00013 0.00054 1.92735 A12 1.90158 0.00003 0.00014 -0.00005 0.00008 1.90167 A13 1.92384 -0.00008 -0.00068 0.00010 -0.00058 1.92326 A14 1.91358 -0.00002 -0.00010 -0.00008 -0.00017 1.91340 A15 1.90739 0.00000 0.00005 0.00015 0.00020 1.90759 A16 1.89023 0.00001 -0.00009 0.00001 -0.00008 1.89015 A17 1.92811 -0.00007 -0.00013 -0.00003 -0.00017 1.92795 A18 1.92031 0.00001 0.00013 0.00053 0.00066 1.92097 A19 1.91545 0.00009 0.00023 -0.00023 0.00000 1.91546 A20 1.90839 0.00001 -0.00032 -0.00005 -0.00036 1.90803 A21 1.89931 -0.00002 -0.00026 0.00007 -0.00019 1.89912 A22 1.89175 -0.00001 0.00035 -0.00030 0.00005 1.89180 A23 1.77200 0.00005 0.00091 0.00091 0.00182 1.77382 A24 1.77498 -0.00001 -0.00096 -0.00105 -0.00201 1.77298 A25 1.99307 -0.00007 -0.00044 -0.00047 -0.00089 1.99218 A26 1.79553 -0.00008 -0.00071 0.00040 -0.00031 1.79522 A27 2.06386 -0.00001 0.00053 0.00084 0.00137 2.06524 A28 2.02376 0.00011 0.00048 -0.00066 -0.00018 2.02358 A29 1.87737 -0.00001 -0.00023 0.00002 -0.00020 1.87717 A30 2.20296 0.00002 0.00008 -0.00022 -0.00013 2.20283 A31 2.20159 -0.00001 0.00006 0.00023 0.00031 2.20190 A32 2.19893 -0.00004 -0.00060 0.00058 -0.00003 2.19890 A33 1.89896 -0.00002 0.00009 -0.00011 -0.00002 1.89894 A34 2.19054 -0.00001 -0.00000 0.00032 0.00036 2.19091 A35 2.19215 0.00003 -0.00007 -0.00023 -0.00031 2.19184 A36 2.13650 -0.00004 -0.00037 -0.00119 -0.00157 2.13493 A37 1.87572 0.00001 -0.00009 -0.00008 -0.00017 1.87555 A38 2.20763 -0.00001 -0.00020 -0.00013 -0.00033 2.20730 A39 2.19981 -0.00000 0.00029 0.00021 0.00051 2.20032 A40 2.15023 -0.00008 -0.00154 -0.00077 -0.00232 2.14791 A41 1.87625 0.00001 0.00006 -0.00007 -0.00000 1.87624 A42 2.19786 0.00001 0.00032 -0.00014 0.00019 2.19805 A43 2.20895 -0.00001 -0.00040 0.00021 -0.00021 2.20875 A44 2.12940 -0.00002 -0.00111 0.00001 -0.00111 2.12829 A45 1.89590 0.00002 0.00015 0.00023 0.00039 1.89629 A46 2.18924 0.00004 0.00008 0.00004 0.00010 2.18934 A47 2.19726 -0.00006 -0.00028 -0.00027 -0.00054 2.19672 A48 2.12439 0.00002 -0.00006 0.00056 0.00050 2.12489 A49 1.56131 -0.00009 -0.00027 0.00050 0.00025 1.56155 A50 1.60982 0.00016 0.00083 -0.00029 0.00052 1.61034 A51 1.88953 -0.00003 -0.00134 -0.00319 -0.00458 1.88495 A52 2.53136 -0.00004 -0.00125 -0.00296 -0.00420 2.52716 A53 2.69215 -0.00007 -0.00213 -0.00208 -0.00421 2.68794 A54 1.99304 -0.00007 -0.00204 -0.00198 -0.00405 1.98899 A55 1.62194 -0.00002 -0.00160 -0.00281 -0.00446 1.61749 A56 1.52779 0.00009 0.00117 0.00041 0.00163 1.52943 A57 1.80106 0.00006 0.00012 0.00156 0.00167 1.80273 A58 1.60123 0.00010 0.00122 0.00144 0.00262 1.60385 A59 2.02674 0.00016 0.00225 0.00134 0.00357 2.03031 A60 2.71660 0.00015 0.00185 0.00137 0.00325 2.71985 A61 2.42920 0.00002 -0.00073 0.00115 0.00041 2.42962 A62 2.73507 -0.00017 -0.00012 0.00209 0.00202 2.73709 A63 2.14200 -0.00012 0.00042 0.00326 0.00369 2.14569 A64 1.60253 -0.00016 0.00005 0.00224 0.00226 1.60479 A65 1.68946 -0.00011 0.00017 0.00018 0.00031 1.68977 A66 2.32109 -0.00011 -0.00029 -0.00117 -0.00148 2.31962 A67 1.13294 -0.00001 -0.00003 -0.00003 -0.00007 1.13286 A68 1.13669 -0.00004 -0.00047 -0.00032 -0.00082 1.13587 A69 1.14736 0.00001 0.00002 0.00005 0.00004 1.14740 A70 1.12357 -0.00002 -0.00040 -0.00019 -0.00061 1.12297 A71 1.15483 -0.00005 -0.00044 -0.00036 -0.00082 1.15401 D1 -0.77466 -0.00001 0.00174 0.00149 0.00324 -0.77142 D2 1.17216 -0.00002 -0.00125 -0.00078 -0.00205 1.17012 D3 2.69955 0.00007 -0.00012 -0.00035 -0.00041 2.69914 D4 -0.63813 -0.00005 -0.00118 -0.00237 -0.00356 -0.64170 D5 -0.43817 -0.00006 -0.00293 -0.00387 -0.00676 -0.44493 D6 -1.85819 0.00001 0.00090 0.00351 0.00438 -1.85382 D7 -1.86488 0.00002 0.00024 -0.00049 -0.00026 -1.86514 D8 -1.25786 -0.00003 -0.00043 -0.00184 -0.00229 -1.26015 D9 0.06168 -0.00007 -0.00264 -0.00157 -0.00420 0.05747 D10 0.68590 0.00002 0.00128 0.00075 0.00202 0.68791 D11 -1.13904 0.00008 0.00011 -0.00019 -0.00007 -1.13911 D12 -2.74930 -0.00009 -0.00070 0.00012 -0.00056 -2.74987 D13 0.75711 0.00002 -0.00133 -0.00325 -0.00461 0.75250 D14 1.39254 0.00004 -0.00109 -0.00310 -0.00419 1.38835 D15 1.94881 0.00005 -0.00123 -0.00252 -0.00376 1.94505 D16 1.76958 -0.00009 -0.00456 -0.00178 -0.00630 1.76327 D17 0.49903 -0.00006 -0.00271 -0.00384 -0.00658 0.49245 D18 0.99232 -0.00003 0.00075 0.00259 0.00334 0.99566 D19 -0.85654 0.00005 0.00152 0.00220 0.00372 -0.85282 D20 -3.04975 -0.00004 0.00183 0.00403 0.00586 -3.04389 D21 3.10149 -0.00002 0.00062 0.00177 0.00239 3.10389 D22 1.25263 0.00006 0.00139 0.00138 0.00277 1.25540 D23 -0.94058 -0.00003 0.00170 0.00321 0.00491 -0.93567 D24 -1.10296 -0.00002 0.00022 0.00165 0.00187 -1.10109 D25 -2.95182 0.00006 0.00099 0.00126 0.00225 -2.94957 D26 1.13815 -0.00003 0.00130 0.00309 0.00439 1.14254 D27 -0.81192 -0.00002 -0.00054 -0.00155 -0.00209 -0.81401 D28 1.02077 -0.00004 -0.00148 -0.00230 -0.00378 1.01700 D29 -3.00689 0.00003 -0.00106 -0.00222 -0.00329 -3.01018 D30 1.29040 0.00001 -0.00016 -0.00176 -0.00192 1.28849 D31 3.12309 -0.00001 -0.00110 -0.00251 -0.00360 3.11949 D32 -0.90457 0.00006 -0.00068 -0.00243 -0.00311 -0.90768 D33 -2.92088 -0.00002 -0.00059 -0.00172 -0.00231 -2.92319 D34 -1.08819 -0.00003 -0.00153 -0.00247 -0.00400 -1.09218 D35 1.16733 0.00004 -0.00111 -0.00239 -0.00351 1.16383 D36 0.95197 0.00002 -0.00125 -0.00205 -0.00330 0.94868 D37 -0.87842 -0.00001 -0.00174 -0.00282 -0.00456 -0.88298 D38 3.12473 -0.00001 -0.00218 -0.00380 -0.00598 3.11874 D39 3.06071 -0.00001 -0.00164 -0.00179 -0.00343 3.05728 D40 1.23032 -0.00004 -0.00212 -0.00256 -0.00469 1.22563 D41 -1.04972 -0.00004 -0.00257 -0.00354 -0.00612 -1.05583 D42 -1.14235 0.00004 -0.00099 -0.00198 -0.00296 -1.14531 D43 -2.97273 0.00000 -0.00147 -0.00275 -0.00422 -2.97696 D44 1.03041 0.00001 -0.00192 -0.00373 -0.00565 1.02476 D45 -2.45204 0.00006 0.00249 0.00487 0.00734 -2.44469 D46 -0.89243 -0.00003 0.00224 0.00540 0.00764 -0.88479 D47 1.17650 0.00017 0.00580 0.01339 0.01913 1.19563 D48 0.68692 0.00015 0.00439 0.00726 0.01168 0.69860 D49 1.13349 0.00013 0.00450 0.00667 0.01117 1.14466 D50 1.82947 0.00012 0.00442 0.00690 0.01133 1.84080 D51 2.15382 -0.00004 0.00397 0.00917 0.01317 2.16699 D52 -0.36899 0.00007 0.00383 0.00643 0.01024 -0.35875 D53 1.19062 -0.00002 0.00359 0.00696 0.01053 1.20115 D54 -3.02364 0.00018 0.00714 0.01494 0.02203 -3.00161 D55 2.76997 0.00016 0.00573 0.00881 0.01458 2.78455 D56 -3.06664 0.00014 0.00584 0.00823 0.01407 -3.05258 D57 -2.37067 0.00013 0.00576 0.00846 0.01423 -2.35644 D58 -2.04632 -0.00003 0.00531 0.01073 0.01607 -2.03025 D59 1.77568 0.00005 0.00373 0.00717 0.01088 1.78657 D60 -2.94789 -0.00005 0.00349 0.00770 0.01117 -2.93672 D61 -0.87897 0.00016 0.00704 0.01568 0.02267 -0.85630 D62 -1.36855 0.00014 0.00563 0.00955 0.01522 -1.35333 D63 -0.92198 0.00012 0.00574 0.00897 0.01471 -0.90727 D64 -0.22600 0.00010 0.00566 0.00920 0.01487 -0.21113 D65 0.09835 -0.00006 0.00521 0.01147 0.01671 0.11506 D66 0.02776 0.00001 0.00015 0.00028 0.00044 0.02820 D67 -3.05699 -0.00003 -0.00069 0.00067 -0.00003 -3.05701 D68 3.11775 -0.00005 -0.00102 0.00104 0.00003 3.11779 D69 0.03301 -0.00009 -0.00186 0.00143 -0.00043 0.03257 D70 -0.03321 0.00001 0.00002 -0.00001 0.00000 -0.03321 D71 3.06779 -0.00005 -0.00114 0.00008 -0.00106 3.06673 D72 -3.12325 0.00007 0.00117 -0.00075 0.00042 -3.12283 D73 -0.02225 0.00001 0.00002 -0.00066 -0.00063 -0.02289 D74 0.85519 0.00003 0.00183 0.00128 0.00311 0.85830 D75 -0.78275 0.00012 0.00246 0.00102 0.00345 -0.77930 D76 -2.80122 -0.00008 -0.00140 -0.00723 -0.00860 -2.80982 D77 -2.75375 -0.00004 0.00000 0.00018 0.00018 -2.75357 D78 2.75454 -0.00004 -0.00004 0.00020 0.00017 2.75471 D79 -0.01170 -0.00003 -0.00027 -0.00045 -0.00072 -0.01242 D80 3.12370 0.00001 0.00063 0.00035 0.00097 3.12467 D81 3.07298 0.00001 0.00059 -0.00082 -0.00023 3.07276 D82 -0.07480 0.00005 0.00149 -0.00001 0.00147 -0.07334 D83 1.81192 0.00006 0.00331 0.00273 0.00600 1.81792 D84 0.21415 0.00008 0.00211 0.00000 0.00214 0.21629 D85 -1.32508 -0.00010 -0.00003 -0.00144 -0.00154 -1.32662 D86 -2.76016 -0.00003 -0.00004 0.00005 0.00003 -2.76013 D87 2.75540 0.00003 0.00049 0.00044 0.00095 2.75635 D88 -0.00876 0.00003 0.00027 0.00044 0.00071 -0.00805 D89 -3.13410 0.00006 0.00159 0.00050 0.00209 -3.13201 D90 3.13899 -0.00000 -0.00062 -0.00035 -0.00097 3.13802 D91 0.01365 0.00002 0.00071 -0.00030 0.00041 0.01406 D92 -2.11011 -0.00004 -0.00192 -0.00628 -0.00819 -2.11830 D93 1.15543 0.00001 0.00061 -0.00142 -0.00079 1.15464 D94 -0.38302 -0.00002 -0.00074 -0.00299 -0.00378 -0.38681 D95 2.77734 0.00000 -0.00029 -0.00015 -0.00042 2.77693 D96 -2.77474 -0.00000 -0.00063 -0.00040 -0.00102 -2.77575 D97 0.02606 -0.00002 -0.00018 -0.00027 -0.00044 0.02562 D98 -3.07470 0.00003 0.00097 -0.00037 0.00060 -3.07410 D99 -3.13192 -0.00005 -0.00150 -0.00033 -0.00182 -3.13374 D100 0.05051 0.00001 -0.00035 -0.00043 -0.00078 0.04973 D101 -1.03679 -0.00003 -0.00053 -0.00314 -0.00369 -1.04048 D102 2.36068 0.00015 0.00435 -0.00163 0.00270 2.36338 D103 0.63079 0.00009 0.00008 -0.00370 -0.00363 0.62716 D104 -2.77880 -0.00000 0.00041 -0.00008 0.00035 -2.77844 D105 2.77617 0.00000 0.00046 -0.00018 0.00030 2.77648 D106 -0.10199 -0.00005 0.00027 -0.00126 -0.00099 -0.10299 D107 -1.71753 0.00012 0.00263 0.00113 0.00376 -1.71377 D108 1.57009 0.00013 -0.00017 -0.00447 -0.00468 1.56542 D109 -2.76045 -0.00003 0.00008 0.00002 0.00010 -2.76035 D110 2.76796 -0.00007 -0.00047 -0.00033 -0.00078 2.76717 Item Value Threshold Converged? Maximum Force 0.000322 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.029143 0.001800 NO RMS Displacement 0.008076 0.001200 NO Predicted change in Energy=-4.731932D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.928186 -0.809283 -1.515089 2 16 0 -2.765518 -0.333765 -0.853044 3 16 0 -2.546256 -0.496544 1.389943 4 16 0 -0.599744 -0.926479 1.625264 5 6 0 2.783779 -1.116748 1.520019 6 6 0 1.837711 -2.509746 -0.756199 7 6 0 3.369591 -0.122213 -1.066745 8 15 0 1.985252 -0.815560 -0.097945 9 6 0 -1.066928 2.294908 0.333880 10 6 0 -0.039514 2.178268 1.311645 11 6 0 1.227345 2.125439 0.645911 12 6 0 0.975734 2.193855 -0.763509 13 6 0 -0.445993 2.276971 -0.944718 14 1 0 3.736512 -1.656115 1.389090 15 1 0 2.975604 -0.159341 2.028922 16 1 0 2.118008 -1.720167 2.157006 17 1 0 2.786384 -3.056045 -0.628533 18 1 0 1.032912 -3.034503 -0.216822 19 1 0 1.575713 -2.480710 -1.824661 20 1 0 4.236164 -0.802915 -1.042097 21 1 0 3.058728 0.033962 -2.111048 22 1 0 3.669507 0.850286 -0.644110 23 1 0 -2.135661 2.336433 0.527261 24 1 0 -0.195371 2.086406 2.385691 25 1 0 2.205935 2.051443 1.120266 26 1 0 -0.968229 2.282512 -1.900634 27 1 0 1.728999 2.168617 -1.548944 28 25 0 0.131778 0.450572 0.013220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.010028 0.000000 3 S 3.339936 2.259549 0.000000 4 S 3.159656 3.344234 2.007269 0.000000 5 C 4.804696 6.085983 5.367574 3.390503 0.000000 6 C 3.334317 5.092543 5.279970 3.757564 2.831370 7 C 4.375381 6.142474 6.416595 4.863063 2.832600 8 P 3.239824 4.834472 4.780183 3.108691 1.829253 9 C 3.615790 3.347225 3.331048 3.501895 5.279609 10 C 4.207805 4.292702 3.666675 3.170437 4.344138 11 C 4.234244 4.923160 4.654937 3.689389 3.701125 12 C 3.634366 4.515954 4.927475 4.233775 4.409492 13 C 3.175342 3.493500 4.189765 4.109810 5.293740 14 H 5.559747 7.003725 6.388880 4.403551 1.102614 15 H 5.312439 6.426245 5.568926 3.678933 1.101094 16 H 4.857292 5.901808 4.882725 2.880775 1.101417 17 H 4.430795 6.187473 6.249987 4.591352 2.894331 18 H 3.237746 4.703916 4.672619 3.240773 3.124090 19 H 3.026386 4.939605 5.591174 4.364657 3.808766 20 H 5.185968 7.019928 7.211789 5.524137 2.961816 21 H 4.118460 5.969895 6.629798 5.316662 3.818950 22 H 4.965033 6.546386 6.677352 5.151064 3.055682 23 H 3.940143 3.071144 2.989744 3.769782 6.091874 24 H 4.913056 4.790854 3.631777 3.133567 4.459251 25 H 4.995154 5.856493 5.398915 4.122484 3.245172 26 H 3.115998 3.342544 4.587071 4.781775 6.110107 27 H 3.991198 5.191038 5.832490 5.007820 4.617870 28 Mn 2.246438 3.124087 3.156622 2.242784 3.429293 6 7 8 9 10 6 C 0.000000 7 C 2.853666 0.000000 8 P 1.823549 1.826389 0.000000 9 C 5.719257 5.242798 4.379188 0.000000 10 C 5.456870 4.750889 3.879385 1.423099 0.000000 11 C 4.880922 3.546033 3.126855 2.321588 1.432105 12 C 4.781937 3.344649 3.243252 2.320978 2.310246 13 C 5.306930 4.508842 4.023895 1.421511 2.294808 14 H 2.989380 2.918665 2.446368 6.308493 5.382087 15 H 3.817866 3.120859 2.436182 5.023800 3.881988 16 H 3.031297 3.809526 2.433258 5.439525 4.535122 17 H 1.102143 3.023165 2.437848 6.663853 6.256837 18 H 1.101816 3.829343 2.417600 5.754582 5.537083 19 H 1.100498 3.058585 2.433515 5.869359 5.843924 20 H 2.957632 1.102230 2.440940 6.293855 5.719176 21 H 3.130008 1.100725 2.434465 5.301942 5.090381 22 H 3.828558 1.101964 2.431060 5.047496 4.398335 23 H 6.396906 6.236473 5.225694 1.086881 2.243682 24 H 5.927015 5.431967 4.398292 2.238976 1.089176 25 H 4.945822 3.295739 3.122891 3.374805 2.257155 26 H 5.669988 5.029389 4.644437 2.236727 3.345463 27 H 4.746298 2.858665 3.328119 3.373156 3.363138 28 Mn 3.502242 3.460902 2.247402 2.222902 2.167991 11 12 13 14 15 11 C 0.000000 12 C 1.433337 0.000000 13 C 2.313682 1.435637 0.000000 14 H 4.598737 5.203638 6.197513 0.000000 15 H 3.192075 4.163494 5.146404 1.796858 0.000000 16 H 4.226745 5.015353 5.672029 1.792583 1.785512 17 H 5.559009 5.555008 6.244140 2.633125 3.935576 18 H 5.235180 5.257172 5.561362 3.433419 4.133277 19 H 5.238482 4.830898 5.243770 3.959445 4.711534 20 H 4.525221 4.437189 5.605156 2.624552 3.381473 21 H 3.915234 3.289356 4.321398 3.945467 4.145314 22 H 3.042092 3.012615 4.366135 3.228070 2.940400 23 H 3.371706 3.371526 2.241703 7.153014 5.882933 24 H 2.247772 3.361620 3.345258 5.519002 3.902018 25 H 1.090012 2.254392 3.368641 4.020064 2.511098 26 H 3.366023 2.253864 1.089282 6.962015 6.079299 27 H 2.251868 1.088555 2.259960 5.224052 4.446857 28 Mn 2.098986 2.086769 2.141774 4.396050 3.538700 16 17 18 19 20 16 H 0.000000 17 H 3.160778 0.000000 18 H 2.922323 1.801287 0.000000 19 H 4.089765 1.796512 1.785067 0.000000 20 H 3.944895 2.710995 3.990224 3.241204 0.000000 21 H 4.709374 3.438047 4.136122 2.933416 1.797046 22 H 4.106170 4.004943 4.714424 4.107701 1.792364 23 H 6.099654 7.391969 6.280165 6.520023 7.274513 24 H 4.460271 6.664923 5.874135 6.459284 6.303682 25 H 3.912494 5.429701 5.388008 5.441524 4.116431 26 H 6.481570 6.649477 5.925406 5.400528 6.110863 27 H 5.385911 5.409465 5.415860 4.660017 3.920813 28 Mn 3.640472 4.444675 3.607036 3.749022 4.419379 21 22 23 24 25 21 H 0.000000 22 H 1.786432 0.000000 23 H 6.264481 6.105794 0.000000 24 H 5.917968 5.064086 2.698333 0.000000 25 H 3.903700 2.588020 4.391164 2.714552 0.000000 26 H 4.616994 5.013852 2.694528 4.359857 4.388000 27 H 2.576993 2.514417 4.390260 4.380788 2.714015 28 Mn 3.640483 3.620412 2.993658 2.900276 2.844374 26 27 28 26 H 0.000000 27 H 2.722442 0.000000 28 Mn 2.868598 2.818359 0.000000 Stoichiometry C8H14MnPS4 Framework group C1[X(C8H14MnPS4)] Deg. of freedom 78 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 -0.731651 -0.896795 -1.640823 2 16 0 -2.649999 -0.665591 -1.087019 3 16 0 -2.544930 -0.838810 1.163429 4 16 0 -0.577185 -1.026814 1.512376 5 6 0 2.803736 -0.792019 1.611124 6 6 0 2.176035 -2.252216 -0.732052 7 6 0 3.411917 0.312674 -0.925289 8 15 0 2.070713 -0.564575 -0.049332 9 6 0 -1.367730 2.133222 0.226888 10 6 0 -0.393366 2.128536 1.264098 11 6 0 0.907207 2.245621 0.676113 12 6 0 0.732699 2.306679 -0.745250 13 6 0 -0.675015 2.215088 -1.011716 14 1 0 3.822668 -1.206069 1.533025 15 1 0 2.843528 0.172822 2.140185 16 1 0 2.182475 -1.484715 2.200467 17 1 0 3.176540 -2.678153 -0.552361 18 1 0 1.412986 -2.882504 -0.247807 19 1 0 1.976041 -2.237458 -1.814124 20 1 0 4.354063 -0.255036 -0.854741 21 1 0 3.146153 0.447050 -1.984962 22 1 0 3.561959 1.307462 -0.475613 23 1 0 -2.442770 2.037844 0.355347 24 1 0 -0.599638 1.999273 2.325722 25 1 0 1.857604 2.285923 1.208322 26 1 0 -1.136432 2.172142 -1.997508 27 1 0 1.528250 2.389207 -1.483655 28 25 0 0.069729 0.458539 -0.038529 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5645446 0.3625618 0.3246757 Standard basis: def2TZVPP (5D, 7F) There are 818 symmetry adapted cartesian basis functions of A symmetry. There are 718 symmetry adapted basis functions of A symmetry. 718 basis functions, 1121 primitive gaussians, 818 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2173.1296582348 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 28. 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= 33930 NPrTT= 100133 LenC2= 31383 LenP2D= 68388. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 718 RedAO= T EigKep= 2.21D-05 NBF= 718 NBsUse= 718 1.00D-06 EigRej= -1.00D+00 NBFU= 718 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999997 -0.002276 0.000508 -0.000163 Ang= -0.27 deg. ExpMin= 3.93D-02 ExpMax= 2.77D+05 ExpMxC= 2.68D+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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 15581523. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 841. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 1282 928. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 841. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1399 891. Error on total polarization charges = 0.01947 SCF Done: E(RMN15L) = -3398.05918805 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0030 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 100133 LenC2= 31383 LenP2D= 68388. 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 -0.000049758 0.000149595 0.000197549 2 16 0.000072060 -0.000067639 0.000242433 3 16 -0.000013850 0.000063579 -0.000285095 4 16 -0.000222572 -0.000201035 -0.000156218 5 6 -0.000117708 -0.000089680 0.000039141 6 6 0.000067044 -0.000025228 -0.000009879 7 6 0.000013040 0.000071704 0.000048047 8 15 0.000267975 0.000777037 -0.000349640 9 6 0.000087561 0.000415290 -0.000192522 10 6 0.000208740 -0.000133229 -0.000165241 11 6 0.000021968 -0.000007687 -0.000085182 12 6 0.000042579 0.000012476 -0.000087741 13 6 0.000128500 0.000246821 -0.000086017 14 1 0.000005181 -0.000017107 0.000004364 15 1 0.000025011 -0.000024770 0.000018840 16 1 -0.000029758 -0.000005798 -0.000023534 17 1 -0.000008513 -0.000018755 -0.000031571 18 1 -0.000007961 0.000001302 -0.000012815 19 1 -0.000006993 0.000026495 -0.000029619 20 1 -0.000019223 -0.000039598 0.000027401 21 1 0.000003081 -0.000033986 0.000002124 22 1 0.000048469 -0.000030620 -0.000037838 23 1 -0.000031852 -0.000150959 -0.000040830 24 1 -0.000031827 0.000103861 -0.000002199 25 1 -0.000010305 0.000014262 0.000002295 26 1 -0.000027886 -0.000042860 0.000010203 27 1 -0.000103569 0.000001890 -0.000082025 28 25 -0.000309436 -0.000995364 0.001085569 ------------------------------------------------------------------- Cartesian Forces: Max 0.001085569 RMS 0.000215819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000302423 RMS 0.000067263 Search for a local minimum. Step number 13 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 DE= -2.96D-05 DEPred=-4.73D-06 R= 6.26D+00 TightC=F SS= 1.41D+00 RLast= 7.47D-02 DXNew= 1.3163D+00 2.2412D-01 Trust test= 6.26D+00 RLast= 7.47D-02 DXMaxT set to 7.83D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00181 0.00491 0.00894 0.00930 0.01006 Eigenvalues --- 0.01995 0.02875 0.03063 0.03225 0.03421 Eigenvalues --- 0.03592 0.03629 0.03682 0.04253 0.04572 Eigenvalues --- 0.04602 0.04703 0.04875 0.04993 0.05220 Eigenvalues --- 0.05385 0.05637 0.05950 0.05995 0.06021 Eigenvalues --- 0.06051 0.06083 0.06153 0.06212 0.07858 Eigenvalues --- 0.08354 0.09227 0.10644 0.11866 0.12115 Eigenvalues --- 0.12906 0.13876 0.14113 0.14559 0.14924 Eigenvalues --- 0.15689 0.15962 0.15987 0.15996 0.15999 Eigenvalues --- 0.16000 0.16008 0.16026 0.16175 0.16251 Eigenvalues --- 0.16892 0.19107 0.20002 0.21383 0.24512 Eigenvalues --- 0.24612 0.24997 0.29446 0.31366 0.32411 Eigenvalues --- 0.32691 0.33437 0.33452 0.33493 0.33548 Eigenvalues --- 0.33594 0.33646 0.33716 0.33754 0.33789 Eigenvalues --- 0.34286 0.34840 0.34963 0.34987 0.35027 Eigenvalues --- 0.35062 0.35075 0.35833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-3.52774196D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.68897 -2.00000 1.56663 -0.02071 -0.23490 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01137444 RMS(Int)= 0.00005556 Iteration 2 RMS(Cart)= 0.00007121 RMS(Int)= 0.00003818 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003818 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.79840 -0.00009 -0.00033 -0.00147 -0.00180 3.79660 R2 4.24515 -0.00016 -0.00008 -0.00522 -0.00530 4.23985 R3 4.26993 -0.00030 -0.00108 0.00273 0.00166 4.27159 R4 3.79319 0.00001 -0.00053 0.00144 0.00091 3.79410 R5 4.23825 0.00007 0.00158 -0.00014 0.00143 4.23968 R6 3.45679 0.00001 0.00013 0.00016 0.00029 3.45708 R7 2.08364 0.00001 0.00001 0.00002 0.00002 2.08366 R8 2.08077 -0.00001 -0.00003 0.00026 0.00023 2.08100 R9 2.08138 0.00001 0.00003 -0.00013 -0.00011 2.08127 R10 3.44601 0.00004 0.00024 -0.00050 -0.00025 3.44576 R11 2.08275 -0.00000 -0.00002 -0.00002 -0.00005 2.08270 R12 2.08213 -0.00000 -0.00001 0.00009 0.00009 2.08222 R13 2.07964 0.00003 0.00010 0.00012 0.00022 2.07986 R14 3.45138 -0.00000 0.00004 0.00045 0.00049 3.45186 R15 2.08291 0.00001 0.00003 0.00004 0.00006 2.08298 R16 2.08007 -0.00001 -0.00007 -0.00003 -0.00010 2.07997 R17 2.08241 -0.00003 0.00001 -0.00021 -0.00020 2.08221 R18 4.24697 -0.00012 -0.00011 -0.00288 -0.00299 4.24398 R19 2.68927 0.00000 -0.00015 0.00005 -0.00012 2.68915 R20 2.68627 0.00006 -0.00030 -0.00005 -0.00021 2.68605 R21 2.05391 0.00002 0.00002 -0.00001 0.00001 2.05392 R22 4.20068 0.00006 0.00061 0.00427 0.00484 4.20552 R23 2.70629 -0.00003 -0.00012 0.00091 0.00082 2.70711 R24 2.05824 -0.00001 0.00006 -0.00007 -0.00001 2.05823 R25 4.09691 -0.00003 -0.00076 -0.00288 -0.00365 4.09326 R26 2.70861 0.00003 0.00015 -0.00000 0.00018 2.70880 R27 2.05982 -0.00001 -0.00001 0.00002 0.00002 2.05984 R28 3.96651 -0.00001 -0.00053 -0.00194 -0.00248 3.96403 R29 2.71296 -0.00005 -0.00030 -0.00044 -0.00064 2.71232 R30 2.05707 -0.00001 0.00021 -0.00038 -0.00016 2.05691 R31 3.94342 0.00008 -0.00044 0.00433 0.00385 3.94727 R32 2.05845 0.00001 0.00003 -0.00002 0.00001 2.05845 R33 4.04737 0.00013 0.00040 0.00820 0.00853 4.05589 A1 1.64541 0.00011 -0.00002 0.00389 0.00386 1.64927 A2 1.79385 -0.00004 -0.00017 -0.00009 -0.00027 1.79359 A3 1.79867 0.00003 0.00014 -0.00153 -0.00141 1.79726 A4 1.67149 0.00000 -0.00073 0.00014 -0.00063 1.67086 A5 1.93126 0.00001 -0.00012 0.00045 0.00034 1.93160 A6 1.91950 0.00007 0.00069 -0.00199 -0.00130 1.91820 A7 1.91545 -0.00007 -0.00048 0.00122 0.00074 1.91619 A8 1.90677 -0.00002 0.00006 -0.00003 0.00003 1.90680 A9 1.89967 0.00001 -0.00017 0.00043 0.00026 1.89993 A10 1.89060 0.00000 0.00000 -0.00007 -0.00007 1.89053 A11 1.92735 0.00006 0.00026 0.00088 0.00113 1.92849 A12 1.90167 0.00001 0.00021 -0.00023 -0.00002 1.90165 A13 1.92326 -0.00005 -0.00034 -0.00066 -0.00100 1.92226 A14 1.91340 -0.00001 0.00014 -0.00013 0.00000 1.91341 A15 1.90759 -0.00001 -0.00010 0.00017 0.00007 1.90766 A16 1.89015 0.00001 -0.00018 -0.00004 -0.00022 1.88994 A17 1.92795 -0.00010 -0.00100 -0.00072 -0.00171 1.92623 A18 1.92097 -0.00001 0.00032 0.00053 0.00085 1.92182 A19 1.91546 0.00011 0.00059 0.00060 0.00119 1.91664 A20 1.90803 0.00003 0.00000 -0.00049 -0.00049 1.90753 A21 1.89912 -0.00001 -0.00004 -0.00022 -0.00026 1.89886 A22 1.89180 -0.00001 0.00014 0.00032 0.00045 1.89225 A23 1.77382 0.00003 -0.00068 0.00196 0.00128 1.77509 A24 1.77298 0.00001 0.00042 -0.00228 -0.00185 1.77113 A25 1.99218 -0.00006 -0.00029 -0.00135 -0.00164 1.99055 A26 1.79522 -0.00009 -0.00037 -0.00085 -0.00122 1.79400 A27 2.06524 -0.00003 -0.00057 0.00111 0.00054 2.06577 A28 2.02358 0.00013 0.00140 0.00109 0.00249 2.02607 A29 1.87717 -0.00001 0.00004 -0.00032 -0.00028 1.87688 A30 2.20283 0.00002 0.00022 -0.00014 0.00007 2.20290 A31 2.20190 -0.00001 -0.00032 0.00039 0.00007 2.20198 A32 2.19890 -0.00005 -0.00066 -0.00071 -0.00135 2.19755 A33 1.89894 -0.00000 0.00003 0.00002 0.00008 1.89902 A34 2.19091 -0.00001 -0.00024 0.00024 -0.00007 2.19084 A35 2.19184 0.00001 0.00031 -0.00020 0.00013 2.19197 A36 2.13493 -0.00000 0.00081 -0.00172 -0.00089 2.13404 A37 1.87555 0.00001 -0.00015 -0.00021 -0.00035 1.87520 A38 2.20730 -0.00001 0.00024 -0.00044 -0.00020 2.20710 A39 2.20032 -0.00001 -0.00010 0.00065 0.00056 2.20088 A40 2.14791 -0.00002 0.00069 -0.00274 -0.00203 2.14588 A41 1.87624 -0.00000 0.00003 -0.00003 -0.00001 1.87623 A42 2.19805 0.00002 0.00054 0.00051 0.00102 2.19906 A43 2.20875 -0.00001 -0.00054 -0.00050 -0.00101 2.20774 A44 2.12829 0.00000 0.00064 -0.00110 -0.00044 2.12785 A45 1.89629 0.00000 0.00003 0.00054 0.00055 1.89684 A46 2.18934 0.00005 -0.00005 0.00009 0.00008 2.18942 A47 2.19672 -0.00006 0.00001 -0.00069 -0.00070 2.19602 A48 2.12489 -0.00000 -0.00015 0.00043 0.00029 2.12518 A49 1.56155 -0.00011 -0.00085 -0.00014 -0.00100 1.56055 A50 1.61034 0.00015 0.00047 0.00096 0.00138 1.61172 A51 1.88495 0.00000 -0.00028 -0.00606 -0.00627 1.87868 A52 2.52716 0.00000 -0.00063 -0.00570 -0.00629 2.52087 A53 2.68794 -0.00003 0.00131 -0.00531 -0.00402 2.68391 A54 1.98899 -0.00003 0.00113 -0.00505 -0.00389 1.98510 A55 1.61749 0.00000 0.00061 -0.00567 -0.00501 1.61247 A56 1.52943 0.00012 0.00060 0.00328 0.00375 1.53318 A57 1.80273 0.00005 0.00108 0.00309 0.00419 1.80691 A58 1.60385 0.00011 0.00016 0.00416 0.00438 1.60823 A59 2.03031 0.00014 -0.00047 0.00495 0.00450 2.03481 A60 2.71985 0.00013 -0.00001 0.00463 0.00454 2.72439 A61 2.42962 0.00003 0.00112 0.00137 0.00252 2.43213 A62 2.73709 -0.00020 -0.00080 0.00151 0.00060 2.73769 A63 2.14569 -0.00015 0.00016 0.00473 0.00486 2.15055 A64 1.60479 -0.00018 -0.00075 0.00202 0.00132 1.60611 A65 1.68977 -0.00016 -0.00162 -0.00137 -0.00288 1.68688 A66 2.31962 -0.00015 -0.00175 -0.00392 -0.00560 2.31401 A67 1.13286 -0.00002 -0.00008 -0.00020 -0.00025 1.13262 A68 1.13587 -0.00002 -0.00017 -0.00122 -0.00132 1.13455 A69 1.14740 0.00000 0.00013 -0.00007 0.00009 1.14749 A70 1.12297 -0.00001 -0.00003 -0.00094 -0.00094 1.12203 A71 1.15401 -0.00003 -0.00001 -0.00118 -0.00114 1.15287 D1 -0.77142 -0.00003 -0.00007 0.00510 0.00501 -0.76641 D2 1.17012 -0.00000 0.00049 -0.00250 -0.00197 1.16814 D3 2.69914 0.00011 0.00106 0.00076 0.00173 2.70087 D4 -0.64170 -0.00003 -0.00036 -0.00528 -0.00561 -0.64731 D5 -0.44493 -0.00004 0.00148 -0.00920 -0.00777 -0.45270 D6 -1.85382 -0.00001 0.00060 0.00546 0.00614 -1.84768 D7 -1.86514 0.00000 -0.00037 -0.00085 -0.00123 -1.86637 D8 -1.26015 -0.00002 -0.00061 -0.00364 -0.00425 -1.26441 D9 0.05747 -0.00005 -0.00101 -0.00723 -0.00824 0.04923 D10 0.68791 0.00004 0.00122 0.00439 0.00562 0.69353 D11 -1.13911 0.00004 -0.00092 -0.00117 -0.00211 -1.14122 D12 -2.74987 -0.00012 -0.00142 -0.00210 -0.00350 -2.75336 D13 0.75250 0.00002 -0.00134 -0.00723 -0.00854 0.74396 D14 1.38835 0.00004 -0.00157 -0.00676 -0.00831 1.38004 D15 1.94505 0.00003 -0.00090 -0.00581 -0.00670 1.93835 D16 1.76327 -0.00005 0.00132 -0.00802 -0.00677 1.75651 D17 0.49245 -0.00008 -0.00089 -0.00994 -0.01082 0.48163 D18 0.99566 -0.00003 -0.00068 0.00390 0.00322 0.99889 D19 -0.85282 0.00005 -0.00021 0.00489 0.00468 -0.84815 D20 -3.04389 -0.00008 -0.00208 0.00590 0.00383 -3.04007 D21 3.10389 -0.00001 -0.00022 0.00285 0.00263 3.10652 D22 1.25540 0.00007 0.00024 0.00384 0.00408 1.25948 D23 -0.93567 -0.00006 -0.00162 0.00485 0.00323 -0.93244 D24 -1.10109 -0.00001 -0.00009 0.00230 0.00221 -1.09888 D25 -2.94957 0.00007 0.00037 0.00329 0.00366 -2.94591 D26 1.14254 -0.00006 -0.00149 0.00430 0.00281 1.14535 D27 -0.81401 -0.00004 -0.00071 -0.00341 -0.00412 -0.81813 D28 1.01700 -0.00004 -0.00056 -0.00549 -0.00604 1.01095 D29 -3.01018 0.00004 0.00058 -0.00395 -0.00336 -3.01354 D30 1.28849 -0.00001 -0.00025 -0.00317 -0.00342 1.28506 D31 3.11949 -0.00002 -0.00010 -0.00525 -0.00535 3.11414 D32 -0.90768 0.00007 0.00104 -0.00371 -0.00267 -0.91036 D33 -2.92319 -0.00003 -0.00054 -0.00375 -0.00429 -2.92748 D34 -1.09218 -0.00003 -0.00039 -0.00583 -0.00622 -1.09840 D35 1.16383 0.00005 0.00075 -0.00429 -0.00354 1.16029 D36 0.94868 0.00001 0.00025 -0.00460 -0.00435 0.94432 D37 -0.88298 0.00000 0.00094 -0.00578 -0.00484 -0.88781 D38 3.11874 0.00001 0.00100 -0.00732 -0.00631 3.11243 D39 3.05728 -0.00003 -0.00019 -0.00534 -0.00552 3.05176 D40 1.22563 -0.00004 0.00051 -0.00652 -0.00601 1.21963 D41 -1.05583 -0.00003 0.00057 -0.00806 -0.00748 -1.06332 D42 -1.14531 0.00002 0.00055 -0.00425 -0.00370 -1.14901 D43 -2.97696 0.00001 0.00124 -0.00543 -0.00419 -2.98115 D44 1.02476 0.00002 0.00130 -0.00697 -0.00566 1.01910 D45 -2.44469 0.00008 0.00228 0.01096 0.01325 -2.43144 D46 -0.88479 -0.00003 0.00141 0.01090 0.01235 -0.87245 D47 1.19563 0.00019 0.00475 0.03025 0.03511 1.23073 D48 0.69860 0.00018 0.00211 0.01782 0.01988 0.71848 D49 1.14466 0.00011 0.00101 0.01585 0.01689 1.16155 D50 1.84080 0.00010 0.00123 0.01606 0.01726 1.85806 D51 2.16699 -0.00004 0.00129 0.01836 0.01955 2.18654 D52 -0.35875 0.00003 0.00061 0.01343 0.01405 -0.34470 D53 1.20115 -0.00007 -0.00026 0.01337 0.01315 1.21430 D54 -3.00161 0.00014 0.00308 0.03272 0.03590 -2.96570 D55 2.78455 0.00014 0.00044 0.02029 0.02068 2.80522 D56 -3.05258 0.00007 -0.00066 0.01833 0.01769 -3.03489 D57 -2.35644 0.00006 -0.00045 0.01853 0.01806 -2.33838 D58 -2.03025 -0.00009 -0.00038 0.02083 0.02035 -2.00990 D59 1.78657 0.00001 0.00087 0.01425 0.01514 1.80170 D60 -2.93672 -0.00010 0.00000 0.01420 0.01423 -2.92249 D61 -0.85630 0.00012 0.00334 0.03354 0.03699 -0.81931 D62 -1.35333 0.00012 0.00070 0.02111 0.02176 -1.33156 D63 -0.90727 0.00005 -0.00040 0.01915 0.01877 -0.88849 D64 -0.21113 0.00004 -0.00018 0.01936 0.01915 -0.19198 D65 0.11506 -0.00011 -0.00012 0.02165 0.02144 0.13650 D66 0.02820 0.00001 0.00064 0.00050 0.00113 0.02933 D67 -3.05701 -0.00004 -0.00100 -0.00059 -0.00159 -3.05860 D68 3.11779 -0.00005 -0.00079 -0.00088 -0.00168 3.11611 D69 0.03257 -0.00009 -0.00243 -0.00197 -0.00440 0.02818 D70 -0.03321 0.00000 -0.00038 -0.00003 -0.00040 -0.03361 D71 3.06673 -0.00004 -0.00069 -0.00168 -0.00237 3.06437 D72 -3.12283 0.00006 0.00103 0.00137 0.00240 -3.12042 D73 -0.02289 0.00002 0.00072 -0.00028 0.00044 -0.02245 D74 0.85830 0.00001 -0.00179 0.00379 0.00199 0.86029 D75 -0.77930 0.00011 -0.00121 0.00445 0.00329 -0.77601 D76 -2.80982 -0.00011 -0.00438 -0.01563 -0.02008 -2.82990 D77 -2.75357 -0.00002 -0.00022 0.00025 0.00004 -2.75353 D78 2.75471 -0.00003 -0.00041 0.00021 -0.00019 2.75451 D79 -0.01242 -0.00002 -0.00065 -0.00079 -0.00143 -0.01385 D80 3.12467 -0.00002 -0.00142 0.00069 -0.00071 3.12396 D81 3.07276 0.00002 0.00097 0.00032 0.00128 3.07404 D82 -0.07334 0.00002 0.00020 0.00180 0.00200 -0.07134 D83 1.81792 0.00003 -0.00293 0.00723 0.00434 1.82225 D84 0.21629 0.00006 -0.00159 0.00202 0.00040 0.21669 D85 -1.32662 -0.00014 -0.00251 -0.00464 -0.00702 -1.33364 D86 -2.76013 -0.00002 -0.00040 -0.00023 -0.00064 -2.76078 D87 2.75635 0.00002 -0.00028 0.00105 0.00072 2.75707 D88 -0.00805 0.00002 0.00041 0.00076 0.00117 -0.00689 D89 -3.13201 0.00001 -0.00064 0.00217 0.00154 -3.13048 D90 3.13802 0.00002 0.00117 -0.00071 0.00045 3.13848 D91 0.01406 0.00002 0.00012 0.00070 0.00083 0.01488 D92 -2.11830 0.00000 -0.00127 -0.01114 -0.01247 -2.13076 D93 1.15464 0.00001 -0.00115 -0.00192 -0.00309 1.15155 D94 -0.38681 -0.00004 -0.00152 -0.00667 -0.00803 -0.39484 D95 2.77693 0.00000 0.00038 -0.00049 -0.00017 2.77676 D96 -2.77575 0.00001 0.00021 -0.00134 -0.00114 -2.77690 D97 0.02562 -0.00001 -0.00002 -0.00045 -0.00047 0.02515 D98 -3.07410 0.00002 0.00029 0.00118 0.00147 -3.07262 D99 -3.13374 -0.00001 0.00104 -0.00186 -0.00082 -3.13456 D100 0.04973 0.00003 0.00136 -0.00023 0.00113 0.05085 D101 -1.04048 0.00001 -0.00023 -0.00481 -0.00501 -1.04549 D102 2.36338 0.00010 -0.00255 0.00213 -0.00036 2.36301 D103 0.62716 0.00010 -0.00028 -0.00520 -0.00543 0.62173 D104 -2.77844 -0.00000 0.00059 0.00070 0.00123 -2.77722 D105 2.77648 -0.00000 0.00063 0.00068 0.00127 2.77775 D106 -0.10299 -0.00004 -0.00128 -0.00155 -0.00283 -0.10582 D107 -1.71377 0.00012 -0.00082 0.00513 0.00432 -1.70945 D108 1.56542 0.00015 -0.00035 -0.00609 -0.00636 1.55906 D109 -2.76035 -0.00005 0.00017 0.00018 0.00032 -2.76002 D110 2.76717 -0.00005 0.00007 -0.00097 -0.00093 2.76624 Item Value Threshold Converged? Maximum Force 0.000302 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.043691 0.001800 NO RMS Displacement 0.011373 0.001200 NO Predicted change in Energy=-1.620310D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.935947 -0.813118 -1.495863 2 16 0 -2.771451 -0.338436 -0.831041 3 16 0 -2.543155 -0.484755 1.413064 4 16 0 -0.597108 -0.923151 1.640591 5 6 0 2.778550 -1.128871 1.521507 6 6 0 1.840665 -2.503710 -0.770933 7 6 0 3.374869 -0.115756 -1.053629 8 15 0 1.985124 -0.815636 -0.096854 9 6 0 -1.067292 2.297558 0.326018 10 6 0 -0.039096 2.185547 1.303411 11 6 0 1.227529 2.127929 0.636692 12 6 0 0.974121 2.186745 -0.772937 13 6 0 -0.447400 2.270406 -0.952798 14 1 0 3.733968 -1.663273 1.389679 15 1 0 2.964608 -0.174679 2.038785 16 1 0 2.112813 -1.739900 2.151135 17 1 0 2.789984 -3.050252 -0.649472 18 1 0 1.036709 -3.034934 -0.236560 19 1 0 1.577821 -2.464028 -1.838962 20 1 0 4.241355 -0.796482 -1.025311 21 1 0 3.071813 0.043848 -2.099650 22 1 0 3.671870 0.854999 -0.625240 23 1 0 -2.135900 2.339580 0.520008 24 1 0 -0.194019 2.102222 2.378282 25 1 0 2.206415 2.056405 1.110835 26 1 0 -0.970319 2.268538 -1.908359 27 1 0 1.725433 2.154755 -1.559875 28 25 0 0.132296 0.447979 0.021498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.009076 0.000000 3 S 3.339580 2.260428 0.000000 4 S 3.156622 3.343445 2.007749 0.000000 5 C 4.796010 6.079620 5.361640 3.384017 0.000000 6 C 3.330646 5.095453 5.297537 3.775759 2.832859 7 C 4.389194 6.154380 6.422129 4.866962 2.830782 8 P 3.238810 4.836503 4.784835 3.114193 1.829408 9 C 3.607327 3.345357 3.331832 3.510291 5.287732 10 C 4.199079 4.288606 3.662355 3.176330 4.355693 11 C 4.228259 4.922300 4.652626 3.694076 3.714203 12 C 3.629072 4.517658 4.928158 4.238553 4.417437 13 C 3.168867 3.496011 4.192899 4.116659 5.299436 14 H 5.554928 7.000519 6.386839 4.401018 1.102627 15 H 5.302421 6.416003 5.551858 3.661228 1.101215 16 H 4.842980 5.891817 4.878337 2.876006 1.101360 17 H 4.427608 6.190030 6.267232 4.608833 2.899135 18 H 3.227024 4.703891 4.694688 3.263845 3.123762 19 H 3.026922 4.944716 5.610315 4.383140 3.810137 20 H 5.198668 7.030433 7.216122 5.525740 2.955768 21 H 4.142594 5.991597 6.644278 5.327801 3.817597 22 H 4.977206 6.556144 6.676538 5.149756 3.056515 23 H 3.929775 3.066110 2.990029 3.777433 6.097948 24 H 4.904963 4.785365 3.625264 3.139992 4.473275 25 H 4.990338 5.855365 5.395113 4.125304 3.262203 26 H 3.109331 3.346791 4.591981 4.787610 6.112314 27 H 3.986892 5.193185 5.833200 5.011056 4.624518 28 Mn 2.243634 3.126822 3.156657 2.243543 3.426243 6 7 8 9 10 6 C 0.000000 7 C 2.852371 0.000000 8 P 1.823416 1.826648 0.000000 9 C 5.719414 5.240259 4.380416 0.000000 10 C 5.461277 4.744133 3.881406 1.423035 0.000000 11 C 4.879490 3.535871 3.126758 2.321959 1.432541 12 C 4.769830 3.338247 3.239368 2.321067 2.310375 13 C 5.297217 4.507071 4.021625 1.421398 2.294426 14 H 2.993188 2.914363 2.446778 6.314400 5.390443 15 H 3.818658 3.120066 2.435399 5.030084 3.890204 16 H 3.032483 3.808037 2.433932 5.453915 4.556148 17 H 1.102119 3.019387 2.438585 6.665526 6.263469 18 H 1.101862 3.828341 2.417498 5.760103 5.548179 19 H 1.100612 3.059495 2.432701 5.861439 5.840161 20 H 2.956797 1.102264 2.439872 6.291336 5.712942 21 H 3.125901 1.100670 2.435322 5.300497 5.083842 22 H 3.828246 1.101859 2.432144 5.044356 4.388773 23 H 6.398208 6.234869 5.226734 1.086886 2.243665 24 H 5.939033 5.425349 4.403278 2.238872 1.089170 25 H 4.946662 3.281536 3.123475 3.375092 2.257451 26 H 5.654177 5.029521 4.639862 2.236669 3.345076 27 H 4.726204 2.851692 3.321308 3.372877 3.363468 28 Mn 3.501277 3.462366 2.245818 2.225464 2.166061 11 12 13 14 15 11 C 0.000000 12 C 1.433433 0.000000 13 C 2.313475 1.435295 0.000000 14 H 4.606781 5.207331 6.200393 0.000000 15 H 3.207072 4.176619 5.154591 1.796987 0.000000 16 H 4.247042 5.026466 5.680814 1.792715 1.785523 17 H 5.559590 5.544253 6.235549 2.640634 3.940321 18 H 5.239670 5.249529 5.555377 3.435304 4.132196 19 H 5.228541 4.809424 5.225101 3.964126 4.711817 20 H 4.516368 4.431496 5.603168 2.615520 3.377189 21 H 3.902864 3.279098 4.319455 3.940574 4.145586 22 H 3.031110 3.012177 4.367958 3.225748 2.942361 23 H 3.372101 3.371543 2.241645 7.157828 5.885862 24 H 2.248243 3.361827 3.344934 5.530404 3.908512 25 H 1.090020 2.254802 3.368548 4.030778 2.532525 26 H 3.365649 2.253158 1.089286 6.961789 6.085467 27 H 2.252451 1.088469 2.259009 5.226033 4.462306 28 Mn 2.097673 2.088805 2.146286 4.393329 3.532582 16 17 18 19 20 16 H 0.000000 17 H 3.165277 0.000000 18 H 2.921678 1.801307 0.000000 19 H 4.090410 1.796632 1.785057 0.000000 20 H 3.938342 2.706882 3.987801 3.246097 0.000000 21 H 4.708567 3.428687 4.134205 2.930769 1.796715 22 H 4.107605 4.003660 4.714523 4.107810 1.792138 23 H 6.111816 7.394749 6.286752 6.513918 7.272708 24 H 4.487201 6.679787 5.894274 6.463374 6.297577 25 H 3.937374 5.432971 5.394944 5.434220 4.104030 26 H 6.484811 6.634320 5.911843 5.375408 6.110291 27 H 5.393514 5.390195 5.399850 4.629561 3.914770 28 Mn 3.639315 4.444224 3.607664 3.745749 4.419147 21 22 23 24 25 21 H 0.000000 22 H 1.786594 0.000000 23 H 6.265243 6.102931 0.000000 24 H 5.912228 5.051911 2.698226 0.000000 25 H 3.886710 2.569998 4.391465 2.714886 0.000000 26 H 4.617864 5.019402 2.694550 4.359541 4.387730 27 H 2.561255 2.520223 4.389757 4.381340 2.715457 28 Mn 3.647375 3.621121 2.995227 2.897832 2.841770 26 27 28 26 H 0.000000 27 H 2.720563 0.000000 28 Mn 2.873073 2.819914 0.000000 Stoichiometry C8H14MnPS4 Framework group C1[X(C8H14MnPS4)] Deg. of freedom 78 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 -0.730793 -0.886951 -1.641098 2 16 0 -2.650110 -0.662080 -1.091516 3 16 0 -2.548984 -0.838689 1.159732 4 16 0 -0.581776 -1.037629 1.508403 5 6 0 2.793600 -0.818783 1.610935 6 6 0 2.184460 -2.237921 -0.763952 7 6 0 3.420920 0.328946 -0.899546 8 15 0 2.072041 -0.563572 -0.050676 9 6 0 -1.368538 2.133538 0.225110 10 6 0 -0.398946 2.124206 1.266663 11 6 0 0.904831 2.242330 0.684953 12 6 0 0.736568 2.306764 -0.737111 13 6 0 -0.669774 2.217796 -1.009800 14 1 0 3.815115 -1.226536 1.533271 15 1 0 2.824712 0.136996 2.157005 16 1 0 2.171198 -1.524423 2.183368 17 1 0 3.185291 -2.665230 -0.589564 18 1 0 1.421262 -2.879049 -0.294289 19 1 0 1.987451 -2.202751 -1.846218 20 1 0 4.362576 -0.239272 -0.826081 21 1 0 3.167606 0.477476 -1.960322 22 1 0 3.565456 1.317320 -0.434447 23 1 0 -2.444130 2.037176 0.348144 24 1 0 -0.610470 1.993621 2.327087 25 1 0 1.852647 2.280450 1.221922 26 1 0 -1.126209 2.176416 -1.997980 27 1 0 1.534638 2.389442 -1.472647 28 25 0 0.071205 0.456251 -0.032838 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5651051 0.3622156 0.3244548 Standard basis: def2TZVPP (5D, 7F) There are 818 symmetry adapted cartesian basis functions of A symmetry. There are 718 symmetry adapted basis functions of A symmetry. 718 basis functions, 1121 primitive gaussians, 818 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2173.0215367305 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 28. 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= 33930 NPrTT= 100133 LenC2= 31380 LenP2D= 68387. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 718 RedAO= T EigKep= 2.21D-05 NBF= 718 NBsUse= 718 1.00D-06 EigRej= -1.00D+00 NBFU= 718 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999995 -0.002919 0.000938 0.000061 Ang= -0.35 deg. ExpMin= 3.93D-02 ExpMax= 2.77D+05 ExpMxC= 2.68D+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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 15567852. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 493. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 2046 1591. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 493. Iteration 1 A^-1*A deviation from orthogonality is 1.54D-15 for 1279 695. Error on total polarization charges = 0.01948 SCF Done: E(RMN15L) = -3398.05921288 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0030 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 100133 LenC2= 31380 LenP2D= 68387. 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 0.000079344 -0.000066288 -0.000091962 2 16 -0.000048487 0.000011996 0.000309845 3 16 0.000130396 -0.000020312 -0.000270245 4 16 -0.000258155 -0.000118414 -0.000145447 5 6 -0.000074985 -0.000072380 0.000033607 6 6 0.000000417 -0.000073991 0.000029831 7 6 -0.000027073 -0.000006957 -0.000012735 8 15 0.000441140 0.000664247 -0.000254365 9 6 0.000159374 0.000203903 -0.000193766 10 6 0.000254456 -0.000019941 -0.000100865 11 6 -0.000027492 -0.000035965 0.000000240 12 6 0.000029994 -0.000111380 -0.000032002 13 6 0.000152825 0.000053703 0.000015399 14 1 0.000000520 -0.000015025 0.000013141 15 1 0.000028801 -0.000007879 0.000000783 16 1 -0.000030226 -0.000006152 -0.000025855 17 1 0.000004453 -0.000008329 -0.000017730 18 1 -0.000005884 0.000007249 0.000009952 19 1 0.000002444 -0.000007867 0.000001442 20 1 -0.000020704 -0.000030516 0.000011942 21 1 -0.000020359 -0.000023121 -0.000007709 22 1 0.000027001 -0.000015312 -0.000027913 23 1 -0.000011522 -0.000075377 -0.000024351 24 1 -0.000041500 0.000044959 0.000007447 25 1 0.000003242 0.000047542 -0.000011516 26 1 -0.000032367 -0.000019695 0.000018692 27 1 -0.000033072 0.000059554 -0.000043149 28 25 -0.000682581 -0.000358253 0.000807287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000807287 RMS 0.000173450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000281174 RMS 0.000052841 Search for a local minimum. Step number 14 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 DE= -2.48D-05 DEPred=-1.62D-05 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 1.3163D+00 3.3073D-01 Trust test= 1.53D+00 RLast= 1.10D-01 DXMaxT set to 7.83D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00173 0.00505 0.00893 0.00929 0.00996 Eigenvalues --- 0.01962 0.02670 0.02992 0.03237 0.03338 Eigenvalues --- 0.03570 0.03597 0.03660 0.04079 0.04521 Eigenvalues --- 0.04596 0.04692 0.04859 0.04983 0.05187 Eigenvalues --- 0.05323 0.05696 0.05949 0.05956 0.06016 Eigenvalues --- 0.06050 0.06073 0.06138 0.06218 0.07828 Eigenvalues --- 0.08280 0.09199 0.09786 0.11817 0.12222 Eigenvalues --- 0.12878 0.13364 0.13986 0.14218 0.14941 Eigenvalues --- 0.15729 0.15966 0.15969 0.15996 0.15999 Eigenvalues --- 0.16000 0.16011 0.16029 0.16074 0.16308 Eigenvalues --- 0.16958 0.19093 0.20001 0.21215 0.24521 Eigenvalues --- 0.24621 0.25003 0.29386 0.31358 0.32625 Eigenvalues --- 0.33033 0.33437 0.33452 0.33493 0.33549 Eigenvalues --- 0.33596 0.33645 0.33711 0.33752 0.33790 Eigenvalues --- 0.34245 0.34839 0.34964 0.34987 0.35026 Eigenvalues --- 0.35064 0.35105 0.35829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-9.51790666D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.46425 -0.33133 -0.81947 0.84797 -0.16142 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00283979 RMS(Int)= 0.00001593 Iteration 2 RMS(Cart)= 0.00001059 RMS(Int)= 0.00001411 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001411 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.79660 0.00007 -0.00053 0.00036 -0.00017 3.79644 R2 4.23985 0.00006 -0.00324 0.00151 -0.00173 4.23812 R3 4.27159 -0.00028 -0.00119 -0.00077 -0.00197 4.26962 R4 3.79410 -0.00014 0.00046 -0.00049 -0.00003 3.79406 R5 4.23968 0.00003 0.00100 -0.00026 0.00075 4.24043 R6 3.45708 0.00000 0.00012 -0.00004 0.00007 3.45715 R7 2.08366 0.00001 0.00003 -0.00000 0.00002 2.08369 R8 2.08100 -0.00000 0.00000 0.00003 0.00003 2.08103 R9 2.08127 0.00001 0.00000 0.00002 0.00002 2.08129 R10 3.44576 0.00007 0.00011 0.00019 0.00030 3.44605 R11 2.08270 0.00001 -0.00002 0.00002 0.00000 2.08271 R12 2.08222 0.00001 0.00001 0.00003 0.00004 2.08225 R13 2.07986 -0.00000 0.00014 -0.00007 0.00007 2.07993 R14 3.45186 -0.00004 0.00013 -0.00022 -0.00009 3.45177 R15 2.08298 0.00000 0.00005 -0.00002 0.00003 2.08301 R16 2.07997 0.00001 -0.00006 0.00006 0.00000 2.07997 R17 2.08221 -0.00002 -0.00010 -0.00004 -0.00014 2.08207 R18 4.24398 0.00005 -0.00221 0.00102 -0.00120 4.24278 R19 2.68915 0.00000 0.00015 -0.00000 0.00018 2.68933 R20 2.68605 0.00000 -0.00027 -0.00008 -0.00039 2.68566 R21 2.05392 0.00000 0.00001 0.00003 0.00003 2.05395 R22 4.20552 -0.00005 0.00294 -0.00094 0.00201 4.20753 R23 2.70711 -0.00009 0.00009 -0.00023 -0.00013 2.70698 R24 2.05823 0.00001 -0.00002 0.00004 0.00002 2.05825 R25 4.09326 0.00000 -0.00086 0.00012 -0.00075 4.09251 R26 2.70880 0.00001 0.00012 -0.00007 0.00005 2.70884 R27 2.05984 -0.00000 -0.00003 -0.00001 -0.00003 2.05981 R28 3.96403 0.00003 -0.00017 0.00029 0.00011 3.96414 R29 2.71232 -0.00006 -0.00036 -0.00014 -0.00050 2.71181 R30 2.05691 0.00001 0.00003 -0.00007 -0.00004 2.05687 R31 3.94727 0.00003 0.00221 -0.00013 0.00208 3.94935 R32 2.05845 -0.00000 0.00005 -0.00004 0.00000 2.05846 R33 4.05589 -0.00002 0.00437 -0.00077 0.00362 4.05951 A1 1.64927 -0.00001 0.00174 -0.00042 0.00132 1.65059 A2 1.79359 -0.00003 -0.00037 0.00007 -0.00030 1.79329 A3 1.79726 0.00006 -0.00042 0.00018 -0.00024 1.79702 A4 1.67086 0.00000 -0.00023 0.00035 0.00011 1.67097 A5 1.93160 0.00002 0.00006 0.00019 0.00025 1.93184 A6 1.91820 0.00003 0.00026 -0.00006 0.00020 1.91840 A7 1.91619 -0.00007 -0.00029 -0.00029 -0.00058 1.91561 A8 1.90680 -0.00002 -0.00002 -0.00003 -0.00005 1.90675 A9 1.89993 0.00001 -0.00000 0.00004 0.00004 1.89997 A10 1.89053 0.00002 -0.00001 0.00015 0.00014 1.89067 A11 1.92849 0.00002 0.00074 -0.00010 0.00064 1.92913 A12 1.90165 -0.00002 0.00015 -0.00026 -0.00011 1.90154 A13 1.92226 0.00001 -0.00079 0.00035 -0.00044 1.92182 A14 1.91341 0.00000 0.00014 -0.00002 0.00012 1.91353 A15 1.90766 -0.00002 -0.00010 -0.00004 -0.00014 1.90752 A16 1.88994 0.00000 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2.68391 -0.00002 -0.00153 -0.00051 -0.00202 2.68189 A54 1.98510 -0.00001 -0.00136 -0.00048 -0.00183 1.98328 A55 1.61247 0.00001 -0.00097 -0.00029 -0.00125 1.61123 A56 1.53318 0.00010 0.00249 0.00048 0.00301 1.53619 A57 1.80691 0.00005 0.00119 0.00029 0.00151 1.80843 A58 1.60823 0.00009 0.00183 0.00071 0.00255 1.61078 A59 2.03481 0.00009 0.00236 0.00076 0.00313 2.03794 A60 2.72439 0.00009 0.00207 0.00074 0.00281 2.72721 A61 2.43213 0.00003 0.00015 0.00021 0.00038 2.43252 A62 2.73769 -0.00017 -0.00197 -0.00024 -0.00223 2.73546 A63 2.15055 -0.00013 -0.00033 -0.00010 -0.00041 2.15013 A64 1.60611 -0.00014 -0.00139 -0.00024 -0.00164 1.60447 A65 1.68688 -0.00014 -0.00204 -0.00056 -0.00264 1.68424 A66 2.31401 -0.00013 -0.00256 -0.00061 -0.00321 2.31080 A67 1.13262 -0.00003 -0.00042 0.00003 -0.00038 1.13223 A68 1.13455 -0.00001 -0.00087 0.00009 -0.00078 1.13376 A69 1.14749 -0.00001 -0.00021 -0.00004 -0.00025 1.14724 A70 1.12203 0.00001 -0.00061 0.00011 -0.00050 1.12153 A71 1.15287 -0.00002 -0.00075 0.00004 -0.00071 1.15216 D1 -0.76641 -0.00005 0.00129 -0.00058 0.00071 -0.76570 D2 1.16814 0.00000 -0.00052 0.00003 -0.00047 1.16767 D3 2.70087 0.00010 0.00193 0.00051 0.00248 2.70335 D4 -0.64731 -0.00003 -0.00137 -0.00021 -0.00161 -0.64892 D5 -0.45270 -0.00005 -0.00221 -0.00092 -0.00315 -0.45585 D6 -1.84768 -0.00004 0.00113 -0.00078 0.00036 -1.84733 D7 -1.86637 -0.00002 0.00021 -0.00028 -0.00008 -1.86645 D8 -1.26441 -0.00003 -0.00059 -0.00016 -0.00076 -1.26516 D9 0.04923 0.00002 -0.00296 0.00097 -0.00199 0.04724 D10 0.69353 0.00002 0.00208 -0.00045 0.00164 0.69517 D11 -1.14122 0.00001 -0.00075 0.00029 -0.00046 -1.14169 D12 -2.75336 -0.00009 -0.00223 0.00056 -0.00163 -2.75500 D13 0.74396 0.00002 -0.00205 0.00040 -0.00166 0.74231 D14 1.38004 0.00005 -0.00189 0.00066 -0.00124 1.37880 D15 1.93835 0.00002 -0.00184 0.00061 -0.00123 1.93712 D16 1.75651 0.00001 -0.00370 0.00055 -0.00316 1.75335 D17 0.48163 -0.00007 -0.00336 -0.00039 -0.00374 0.47789 D18 0.99889 -0.00001 -0.00003 -0.00044 -0.00046 0.99842 D19 -0.84815 0.00003 0.00096 -0.00036 0.00060 -0.84755 D20 -3.04007 -0.00007 -0.00095 -0.00117 -0.00212 -3.04219 D21 3.10652 -0.00000 0.00016 -0.00040 -0.00024 3.10628 D22 1.25948 0.00004 0.00114 -0.00031 0.00083 1.26031 D23 -0.93244 -0.00006 -0.00077 -0.00112 -0.00189 -0.93433 D24 -1.09888 0.00000 0.00012 -0.00042 -0.00029 -1.09917 D25 -2.94591 0.00005 0.00111 -0.00034 0.00077 -2.94514 D26 1.14535 -0.00005 -0.00080 -0.00115 -0.00195 1.14340 D27 -0.81813 -0.00003 -0.00142 -0.00071 -0.00213 -0.82025 D28 1.01095 -0.00001 -0.00161 -0.00035 -0.00196 1.00899 D29 -3.01354 0.00003 -0.00029 -0.00007 -0.00036 -3.01390 D30 1.28506 -0.00003 -0.00069 -0.00095 -0.00164 1.28342 D31 3.11414 -0.00001 -0.00088 -0.00060 -0.00148 3.11266 D32 -0.91036 0.00004 0.00044 -0.00032 0.00013 -0.91023 D33 -2.92748 -0.00003 -0.00126 -0.00082 -0.00208 -2.92956 D34 -1.09840 -0.00001 -0.00146 -0.00046 -0.00192 -1.10032 D35 1.16029 0.00004 -0.00013 -0.00018 -0.00032 1.15998 D36 0.94432 -0.00000 -0.00145 -0.00008 -0.00154 0.94279 D37 -0.88781 0.00002 -0.00126 0.00019 -0.00107 -0.88889 D38 3.11243 0.00002 -0.00122 0.00037 -0.00084 3.11159 D39 3.05176 -0.00003 -0.00244 -0.00034 -0.00278 3.04898 D40 1.21963 -0.00002 -0.00225 -0.00007 -0.00232 1.21731 D41 -1.06332 -0.00001 -0.00220 0.00012 -0.00209 -1.06540 D42 -1.14901 -0.00001 -0.00123 -0.00030 -0.00153 -1.15054 D43 -2.98115 0.00001 -0.00103 -0.00003 -0.00107 -2.98221 D44 1.01910 0.00002 -0.00099 0.00015 -0.00083 1.01826 D45 -2.43144 0.00003 0.00408 -0.00018 0.00389 -2.42755 D46 -0.87245 -0.00004 0.00315 -0.00037 0.00279 -0.86966 D47 1.23073 0.00014 0.01086 0.00143 0.01225 1.24298 D48 0.71848 0.00013 0.00699 0.00080 0.00781 0.72629 D49 1.16155 0.00006 0.00561 0.00041 0.00602 1.16757 D50 1.85806 0.00005 0.00543 0.00039 0.00582 1.86388 D51 2.18654 -0.00004 0.00436 0.00054 0.00492 2.19146 D52 -0.34470 -0.00003 0.00320 -0.00103 0.00216 -0.34254 D53 1.21430 -0.00011 0.00227 -0.00122 0.00106 1.21536 D54 -2.96570 0.00008 0.00998 0.00058 0.01052 -2.95518 D55 2.80522 0.00007 0.00611 -0.00005 0.00609 2.81131 D56 -3.03489 -0.00001 0.00473 -0.00044 0.00429 -3.03060 D57 -2.33838 -0.00002 0.00455 -0.00046 0.00409 -2.33429 D58 -2.00990 -0.00011 0.00347 -0.00031 0.00319 -2.00670 D59 1.80170 -0.00004 0.00316 -0.00106 0.00210 1.80380 D60 -2.92249 -0.00012 0.00223 -0.00124 0.00100 -2.92149 D61 -0.81931 0.00007 0.00994 0.00056 0.01046 -0.80885 D62 -1.33156 0.00006 0.00607 -0.00007 0.00602 -1.32554 D63 -0.88849 -0.00002 0.00469 -0.00046 0.00423 -0.88427 D64 -0.19198 -0.00003 0.00451 -0.00048 0.00403 -0.18795 D65 0.13650 -0.00012 0.00343 -0.00033 0.00313 0.13963 D66 0.02933 0.00001 0.00074 -0.00024 0.00051 0.02984 D67 -3.05860 -0.00001 -0.00166 0.00018 -0.00148 -3.06008 D68 3.11611 -0.00001 -0.00175 0.00006 -0.00170 3.11441 D69 0.02818 -0.00004 -0.00416 0.00048 -0.00368 0.02450 D70 -0.03361 -0.00001 -0.00030 0.00018 -0.00012 -0.03373 D71 3.06437 -0.00001 -0.00163 0.00042 -0.00121 3.06316 D72 -3.12042 0.00002 0.00219 -0.00012 0.00207 -3.11836 D73 -0.02245 0.00002 0.00085 0.00013 0.00098 -0.02147 D74 0.86029 0.00002 0.00098 0.00068 0.00164 0.86193 D75 -0.77601 0.00008 0.00192 0.00077 0.00267 -0.77334 D76 -2.82990 -0.00010 -0.00600 -0.00108 -0.00705 -2.83695 D77 -2.75353 -0.00001 -0.00019 0.00005 -0.00015 -2.75368 D78 2.75451 -0.00001 -0.00027 0.00011 -0.00016 2.75435 D79 -0.01385 -0.00002 -0.00091 0.00022 -0.00070 -0.01455 D80 3.12396 -0.00003 -0.00084 -0.00015 -0.00100 3.12296 D81 3.07404 0.00001 0.00149 -0.00022 0.00127 3.07531 D82 -0.07134 -0.00000 0.00155 -0.00058 0.00097 -0.07037 D83 1.82225 0.00003 0.00192 0.00083 0.00276 1.82502 D84 0.21669 0.00004 0.00115 0.00017 0.00130 0.21799 D85 -1.33364 -0.00013 -0.00304 -0.00087 -0.00396 -1.33760 D86 -2.76078 -0.00001 -0.00039 -0.00015 -0.00053 -2.76131 D87 2.75707 0.00000 0.00027 -0.00020 0.00008 2.75715 D88 -0.00689 0.00001 0.00072 -0.00010 0.00062 -0.00627 D89 -3.13048 -0.00002 0.00116 -0.00087 0.00029 -3.13019 D90 3.13848 0.00003 0.00065 0.00026 0.00092 3.13939 D91 0.01488 -0.00000 0.00109 -0.00050 0.00059 0.01547 D92 -2.13076 0.00004 -0.00207 0.00087 -0.00122 -2.13198 D93 1.15155 0.00000 -0.00006 0.00001 -0.00007 1.15149 D94 -0.39484 -0.00004 -0.00222 -0.00042 -0.00269 -0.39753 D95 2.77676 0.00001 0.00013 0.00003 0.00019 2.77695 D96 -2.77690 0.00002 -0.00039 0.00016 -0.00022 -2.77712 D97 0.02515 -0.00000 -0.00026 -0.00004 -0.00031 0.02484 D98 -3.07262 -0.00000 0.00107 -0.00029 0.00078 -3.07184 D99 -3.13456 0.00003 -0.00068 0.00073 0.00004 -3.13452 D100 0.05085 0.00003 0.00065 0.00048 0.00113 0.05199 D101 -1.04549 0.00003 -0.00016 0.00033 0.00017 -1.04532 D102 2.36301 0.00002 0.00292 -0.00002 0.00290 2.36592 D103 0.62173 0.00006 0.00030 -0.00030 -0.00003 0.62170 D104 -2.77722 -0.00001 0.00090 -0.00006 0.00085 -2.77636 D105 2.77775 -0.00002 0.00091 -0.00014 0.00078 2.77853 D106 -0.10582 -0.00001 -0.00003 0.00066 0.00063 -0.10519 D107 -1.70945 0.00010 0.00258 0.00130 0.00388 -1.70558 D108 1.55906 0.00011 0.00075 -0.00006 0.00065 1.55971 D109 -2.76002 -0.00005 0.00015 -0.00002 0.00015 -2.75987 D110 2.76624 -0.00002 -0.00024 0.00011 -0.00012 2.76612 Item Value Threshold Converged? Maximum Force 0.000281 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.010002 0.001800 NO RMS Displacement 0.002840 0.001200 NO Predicted change in Energy=-4.044594D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.938378 -0.814330 -1.490705 2 16 0 -2.774038 -0.339161 -0.826930 3 16 0 -2.545713 -0.482845 1.416292 4 16 0 -0.600380 -0.924443 1.643570 5 6 0 2.777179 -1.130868 1.522265 6 6 0 1.842368 -2.500963 -0.774022 7 6 0 3.376481 -0.113649 -1.051203 8 15 0 1.985705 -0.814044 -0.096398 9 6 0 -1.066489 2.298749 0.324990 10 6 0 -0.037665 2.186903 1.301879 11 6 0 1.228318 2.127205 0.634266 12 6 0 0.973689 2.183602 -0.775267 13 6 0 -0.447616 2.268715 -0.954026 14 1 0 3.732599 -1.665361 1.390713 15 1 0 2.962875 -0.177907 2.041973 16 1 0 2.110134 -1.743092 2.149363 17 1 0 2.792011 -3.047422 -0.654712 18 1 0 1.038935 -3.033843 -0.240469 19 1 0 1.578753 -2.458775 -1.841805 20 1 0 4.242228 -0.795278 -1.021374 21 1 0 3.074855 0.045178 -2.097757 22 1 0 3.673985 0.856986 -0.623086 23 1 0 -2.135029 2.340606 0.519485 24 1 0 -0.192006 2.106815 2.377089 25 1 0 2.207524 2.056160 1.107779 26 1 0 -0.971270 2.264950 -1.909181 27 1 0 1.723692 2.149462 -1.563337 28 25 0 0.131512 0.446183 0.024627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.008987 0.000000 3 S 3.338269 2.259386 0.000000 4 S 3.154370 3.342262 2.007731 0.000000 5 C 4.794115 6.079599 5.363240 3.386035 0.000000 6 C 3.330302 5.097783 5.303351 3.781162 2.832661 7 C 4.393418 6.158736 6.426291 4.871819 2.831366 8 P 3.239498 4.838836 4.788702 3.118896 1.829447 9 C 3.606164 3.346821 3.334113 3.513528 5.288621 10 C 4.197286 4.289588 3.664826 3.180232 4.356549 11 C 4.226429 4.923099 4.654807 3.698025 3.715178 12 C 3.627044 4.518015 4.929408 4.241275 4.417798 13 C 3.167655 3.497057 4.194223 4.119115 5.299857 14 H 5.553814 7.000933 6.388756 4.403136 1.102641 15 H 5.301379 6.416290 5.552387 3.662353 1.101233 16 H 4.837987 5.889353 4.878783 2.876265 1.101372 17 H 4.427345 6.192352 6.273548 4.614917 2.900453 18 H 3.224763 4.705742 4.701293 3.269026 3.122505 19 H 3.027114 4.946668 5.615222 4.387555 3.810056 20 H 5.201856 7.033764 7.219139 5.528966 2.954502 21 H 4.148892 5.997688 6.649671 5.333390 3.817885 22 H 4.981963 6.561198 6.681231 5.155717 3.059143 23 H 3.927653 3.066320 2.990786 3.778791 6.098073 24 H 4.904079 4.787006 3.628968 3.145369 4.475419 25 H 4.988840 5.856331 5.397683 4.129817 3.263962 26 H 3.107760 3.347033 4.592169 4.788719 6.112059 27 H 3.984464 5.192794 5.833956 5.013428 4.625077 28 Mn 2.242718 3.127960 3.157112 2.243939 3.424845 6 7 8 9 10 6 C 0.000000 7 C 2.851246 0.000000 8 P 1.823572 1.826599 0.000000 9 C 5.718960 5.239614 4.379832 0.000000 10 C 5.460767 4.741933 3.880062 1.423131 0.000000 11 C 4.876502 3.532257 3.123852 2.321899 1.432475 12 C 4.764426 3.335703 3.235881 2.320808 2.310278 13 C 5.293984 4.506532 4.019948 1.421192 2.294311 14 H 2.992872 2.915062 2.447015 6.315155 5.390985 15 H 3.818633 3.121368 2.435603 5.031662 3.891440 16 H 3.031872 3.808194 2.433528 5.454883 4.558083 17 H 1.102122 3.017587 2.439225 6.665536 6.263662 18 H 1.101882 3.827394 2.417569 5.760998 5.549243 19 H 1.100651 3.058839 2.432529 5.858868 5.837626 20 H 2.954636 1.102281 2.438817 6.290323 5.710375 21 H 3.123160 1.100672 2.435148 5.300850 5.082548 22 H 3.827980 1.101783 2.433112 5.044762 4.387541 23 H 6.397940 6.234354 5.226048 1.086903 2.243814 24 H 5.941363 5.423813 4.403633 2.238899 1.089179 25 H 4.943874 3.276544 3.120468 3.375021 2.257352 26 H 5.649697 5.029593 4.637897 2.236454 3.344939 27 H 4.718428 2.848801 3.317067 3.372413 3.363516 28 Mn 3.500077 3.464195 2.245184 2.226527 2.165664 11 12 13 14 15 11 C 0.000000 12 C 1.433458 0.000000 13 C 2.313321 1.435029 0.000000 14 H 4.607298 5.207454 6.200723 0.000000 15 H 3.209964 4.179765 5.156882 1.796979 0.000000 16 H 4.248802 5.026321 5.680468 1.792759 1.785638 17 H 5.557280 5.539354 6.232663 2.641697 3.941500 18 H 5.238077 5.245189 5.553029 3.433559 4.131278 19 H 5.223500 4.801591 5.219530 3.964560 4.711888 20 H 4.512837 4.429181 5.602431 2.614370 3.376683 21 H 3.899806 3.276696 4.319727 3.940558 4.147249 22 H 3.029138 3.012419 4.369222 3.228167 2.946052 23 H 3.372064 3.371225 2.241376 7.157924 5.886383 24 H 2.248370 3.361858 3.344829 5.532158 3.909671 25 H 1.090003 2.254873 3.368381 4.031827 2.536598 26 H 3.365454 2.252830 1.089288 6.961540 6.087419 27 H 2.252854 1.088450 2.258331 5.226375 4.466597 28 Mn 2.097732 2.089909 2.148203 4.392339 3.532109 16 17 18 19 20 16 H 0.000000 17 H 3.166871 0.000000 18 H 2.919727 1.801404 0.000000 19 H 4.089498 1.796577 1.785044 0.000000 20 H 3.936718 2.703650 3.985232 3.245679 0.000000 21 H 4.708144 3.424405 4.132173 2.928073 1.796587 22 H 4.110050 4.002909 4.714704 4.107256 1.792068 23 H 6.111833 7.394951 6.287789 6.511676 7.271686 24 H 4.491491 6.682988 5.898576 6.463689 6.295563 25 H 3.940647 5.430888 5.393654 5.429553 4.099269 26 H 6.483150 6.630028 5.907854 5.368495 6.110136 27 H 5.393093 5.382797 5.393100 4.618918 3.912575 28 Mn 3.636258 4.443538 3.606145 3.743909 4.419652 21 22 23 24 25 21 H 0.000000 22 H 1.786797 0.000000 23 H 6.265927 6.103380 0.000000 24 H 5.911596 5.050644 2.698276 0.000000 25 H 3.882238 2.566013 4.391442 2.715042 0.000000 26 H 4.618883 5.021434 2.694155 4.359400 4.387525 27 H 2.557198 2.521549 4.389124 4.381629 2.716185 28 Mn 3.650833 3.624556 2.995151 2.897661 2.841667 26 27 28 26 H 0.000000 27 H 2.719516 0.000000 28 Mn 2.874657 2.820961 0.000000 Stoichiometry C8H14MnPS4 Framework group C1[X(C8H14MnPS4)] Deg. of freedom 78 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 -0.731626 -0.883817 -1.640409 2 16 0 -2.651421 -0.657710 -1.093335 3 16 0 -2.553020 -0.836759 1.156794 4 16 0 -0.586664 -1.041734 1.506668 5 6 0 2.790940 -0.826957 1.611027 6 6 0 2.185486 -2.235022 -0.771146 7 6 0 3.424326 0.330072 -0.894315 8 15 0 2.072844 -0.563527 -0.050845 9 6 0 -1.364902 2.136146 0.225924 10 6 0 -0.395752 2.123777 1.267987 11 6 0 0.908420 2.239742 0.686892 12 6 0 0.740764 2.304940 -0.735234 13 6 0 -0.665427 2.219445 -1.008411 14 1 0 3.812115 -1.235677 1.533778 15 1 0 2.822103 0.126244 2.161617 16 1 0 2.166253 -1.534500 2.178626 17 1 0 3.186153 -2.663551 -0.598805 18 1 0 1.421934 -2.877963 -0.304499 19 1 0 1.988527 -2.194874 -1.853286 20 1 0 4.364612 -0.240297 -0.819708 21 1 0 3.173797 0.480627 -1.955469 22 1 0 3.569924 1.317218 -0.427122 23 1 0 -2.440662 2.040440 0.348151 24 1 0 -0.608343 1.994336 2.328346 25 1 0 1.856022 2.276240 1.224314 26 1 0 -1.121411 2.178731 -1.996828 27 1 0 1.538716 2.386169 -1.471032 28 25 0 0.071928 0.454689 -0.030289 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5654827 0.3619460 0.3242402 Standard basis: def2TZVPP (5D, 7F) There are 818 symmetry adapted cartesian basis functions of A symmetry. There are 718 symmetry adapted basis functions of A symmetry. 718 basis functions, 1121 primitive gaussians, 818 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2172.8511248771 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 28. 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= 33930 NPrTT= 100133 LenC2= 31380 LenP2D= 68391. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 718 RedAO= T EigKep= 2.21D-05 NBF= 718 NBsUse= 718 1.00D-06 EigRej= -1.00D+00 NBFU= 718 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.000848 0.000320 0.000555 Ang= -0.12 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 15608883. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1991. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 1208 832. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 314. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1743 1272. Error on total polarization charges = 0.01948 SCF Done: E(RMN15L) = -3398.05922053 A.U. after 11 cycles NFock= 11 Conv=0.69D-08 -V/T= 2.0030 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 100133 LenC2= 31380 LenP2D= 68391. 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 0.000116276 -0.000070027 -0.000210144 2 16 -0.000062856 0.000031545 0.000198379 3 16 0.000115397 -0.000008343 -0.000139388 4 16 -0.000089145 -0.000078322 -0.000115901 5 6 -0.000032382 -0.000043470 0.000008373 6 6 -0.000018270 -0.000042671 0.000018497 7 6 -0.000026480 -0.000028417 -0.000017150 8 15 0.000289695 0.000281669 -0.000153888 9 6 0.000063599 0.000019850 -0.000077413 10 6 0.000108824 0.000082196 -0.000059135 11 6 0.000004610 -0.000034191 0.000001829 12 6 0.000050274 -0.000141361 -0.000057853 13 6 0.000076815 -0.000066301 -0.000025419 14 1 0.000001076 -0.000009810 0.000010706 15 1 0.000016734 -0.000003249 0.000001228 16 1 -0.000021570 0.000004405 -0.000015994 17 1 0.000006379 0.000001166 0.000000898 18 1 -0.000000005 0.000005625 0.000017041 19 1 -0.000001504 -0.000022055 0.000005953 20 1 -0.000011609 -0.000008985 -0.000001422 21 1 -0.000014197 -0.000004664 -0.000002684 22 1 0.000003609 0.000005203 -0.000016258 23 1 -0.000002980 0.000000585 0.000001152 24 1 -0.000023501 -0.000009345 -0.000001851 25 1 0.000015734 0.000033723 -0.000010372 26 1 -0.000024818 0.000000658 0.000014332 27 1 0.000014037 0.000058263 0.000004796 28 25 -0.000553745 0.000046323 0.000621687 ------------------------------------------------------------------- Cartesian Forces: Max 0.000621687 RMS 0.000116329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000149336 RMS 0.000032038 Search for a local minimum. Step number 15 out of a maximum of 168 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= -7.65D-06 DEPred=-4.04D-06 R= 1.89D+00 TightC=F SS= 1.41D+00 RLast= 3.35D-02 DXNew= 1.3163D+00 1.0049D-01 Trust test= 1.89D+00 RLast= 3.35D-02 DXMaxT set to 7.83D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00167 0.00544 0.00868 0.00929 0.01011 Eigenvalues --- 0.01899 0.02277 0.02969 0.03174 0.03292 Eigenvalues --- 0.03512 0.03597 0.03661 0.03847 0.04473 Eigenvalues --- 0.04600 0.04697 0.04818 0.04919 0.05084 Eigenvalues --- 0.05240 0.05436 0.05942 0.05976 0.06017 Eigenvalues --- 0.06042 0.06078 0.06167 0.06219 0.07704 Eigenvalues --- 0.08350 0.08942 0.10173 0.11573 0.12136 Eigenvalues --- 0.12615 0.12993 0.13989 0.14167 0.14930 Eigenvalues --- 0.15613 0.15950 0.15971 0.15995 0.15999 Eigenvalues --- 0.16000 0.16011 0.16018 0.16029 0.16288 Eigenvalues --- 0.16790 0.19094 0.19860 0.20842 0.24509 Eigenvalues --- 0.24610 0.24954 0.29357 0.31356 0.32546 Eigenvalues --- 0.32724 0.33437 0.33452 0.33488 0.33548 Eigenvalues --- 0.33594 0.33645 0.33710 0.33752 0.33789 Eigenvalues --- 0.34274 0.34842 0.34964 0.34987 0.35022 Eigenvalues --- 0.35033 0.35084 0.35839 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-4.33979783D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.35286 -1.58146 -0.14961 0.88204 -0.55674 RFO-DIIS coefs: 0.05290 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00126301 RMS(Int)= 0.00001003 Iteration 2 RMS(Cart)= 0.00000467 RMS(Int)= 0.00000941 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000941 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.79644 0.00008 0.00027 0.00012 0.00039 3.79682 R2 4.23812 0.00011 0.00087 0.00001 0.00088 4.23901 R3 4.26962 -0.00015 -0.00194 0.00001 -0.00192 4.26770 R4 3.79406 -0.00012 -0.00072 0.00009 -0.00063 3.79343 R5 4.24043 -0.00003 0.00039 -0.00073 -0.00034 4.24009 R6 3.45715 -0.00000 -0.00002 -0.00001 -0.00003 3.45713 R7 2.08369 0.00000 0.00002 0.00000 0.00002 2.08371 R8 2.08103 -0.00000 0.00003 -0.00001 0.00002 2.08104 R9 2.08129 0.00000 0.00002 -0.00000 0.00002 2.08131 R10 3.44605 0.00004 0.00039 -0.00004 0.00035 3.44640 R11 2.08271 0.00001 0.00003 0.00000 0.00003 2.08274 R12 2.08225 0.00000 0.00003 0.00000 0.00003 2.08229 R13 2.07993 -0.00001 -0.00001 0.00000 -0.00001 2.07992 R14 3.45177 -0.00003 -0.00033 0.00004 -0.00030 3.45148 R15 2.08301 -0.00000 0.00001 -0.00002 -0.00002 2.08299 R16 2.07997 0.00000 0.00005 -0.00003 0.00002 2.07998 R17 2.08207 0.00000 -0.00011 0.00006 -0.00005 2.08201 R18 4.24278 0.00009 0.00041 0.00004 0.00046 4.24324 R19 2.68933 -0.00001 0.00011 -0.00007 0.00002 2.68935 R20 2.68566 0.00002 -0.00030 0.00019 -0.00009 2.68557 R21 2.05395 0.00000 0.00003 0.00001 0.00005 2.05400 R22 4.20753 -0.00004 0.00021 0.00003 0.00024 4.20776 R23 2.70698 -0.00003 -0.00027 0.00015 -0.00012 2.70686 R24 2.05825 0.00000 0.00004 -0.00003 0.00001 2.05826 R25 4.09251 0.00001 -0.00017 0.00015 -0.00001 4.09250 R26 2.70884 0.00001 0.00003 0.00003 0.00006 2.70891 R27 2.05981 0.00001 -0.00001 0.00005 0.00004 2.05985 R28 3.96414 0.00002 0.00031 -0.00010 0.00022 3.96435 R29 2.71181 -0.00001 -0.00035 0.00017 -0.00018 2.71163 R30 2.05687 0.00000 -0.00007 0.00006 -0.00001 2.05686 R31 3.94935 -0.00001 0.00076 -0.00019 0.00056 3.94992 R32 2.05846 -0.00000 -0.00002 0.00002 -0.00001 2.05845 R33 4.05951 -0.00006 0.00086 -0.00024 0.00061 4.06013 A1 1.65059 -0.00007 0.00002 -0.00046 -0.00044 1.65015 A2 1.79329 -0.00001 -0.00012 0.00016 0.00005 1.79334 A3 1.79702 0.00006 0.00016 0.00004 0.00020 1.79722 A4 1.67097 -0.00003 0.00002 -0.00059 -0.00057 1.67041 A5 1.93184 0.00002 0.00026 0.00006 0.00031 1.93216 A6 1.91840 0.00002 0.00022 0.00015 0.00038 1.91878 A7 1.91561 -0.00005 -0.00072 -0.00013 -0.00085 1.91476 A8 1.90675 -0.00001 -0.00004 0.00002 -0.00003 1.90672 A9 1.89997 0.00001 0.00000 0.00005 0.00005 1.90002 A10 1.89067 0.00001 0.00028 -0.00015 0.00013 1.89080 A11 1.92913 -0.00001 0.00021 -0.00019 0.00002 1.92915 A12 1.90154 -0.00002 -0.00033 -0.00007 -0.00041 1.90114 A13 1.92182 0.00004 0.00015 0.00027 0.00042 1.92224 A14 1.91353 0.00001 0.00009 -0.00009 0.00001 1.91354 A15 1.90752 -0.00001 -0.00014 0.00008 -0.00006 1.90747 A16 1.88984 -0.00000 0.00001 0.00000 0.00001 1.88985 A17 1.92491 -0.00002 -0.00088 0.00014 -0.00074 1.92417 A18 1.92165 -0.00002 -0.00040 0.00005 -0.00034 1.92130 A19 1.91801 0.00003 0.00098 -0.00007 0.00091 1.91892 A20 1.90731 0.00001 -0.00009 0.00000 -0.00008 1.90722 A21 1.89883 0.00000 0.00009 0.00006 0.00016 1.89898 A22 1.89266 -0.00000 0.00031 -0.00019 0.00012 1.89278 A23 1.77479 -0.00003 -0.00073 -0.00013 -0.00086 1.77392 A24 1.77164 0.00003 0.00085 0.00027 0.00112 1.77276 A25 1.98975 -0.00001 -0.00049 -0.00009 -0.00059 1.98916 A26 1.79294 -0.00001 -0.00064 0.00027 -0.00037 1.79257 A27 2.06503 -0.00000 -0.00088 0.00012 -0.00076 2.06427 A28 2.02835 0.00001 0.00186 -0.00037 0.00148 2.02983 A29 1.87685 0.00000 0.00007 -0.00007 -0.00001 1.87684 A30 2.20298 0.00000 -0.00003 -0.00001 -0.00002 2.20296 A31 2.20180 -0.00000 -0.00011 0.00010 -0.00001 2.20179 A32 2.19586 -0.00001 -0.00097 0.00032 -0.00065 2.19521 A33 1.89892 -0.00000 -0.00013 0.00010 -0.00002 1.89890 A34 2.19072 -0.00001 -0.00021 -0.00007 -0.00029 2.19042 A35 2.19229 0.00001 0.00037 -0.00006 0.00032 2.19261 A36 2.13433 0.00001 0.00030 -0.00028 0.00002 2.13435 A37 1.87512 0.00002 0.00001 -0.00001 -0.00001 1.87511 A38 2.20706 -0.00001 0.00005 0.00007 0.00012 2.20718 A39 2.20099 -0.00001 -0.00006 -0.00006 -0.00011 2.20088 A40 2.14566 0.00003 0.00059 -0.00011 0.00048 2.14614 A41 1.87628 -0.00001 0.00004 -0.00004 -0.00000 1.87628 A42 2.19977 0.00001 0.00037 -0.00013 0.00024 2.20001 A43 2.20699 0.00000 -0.00039 0.00018 -0.00022 2.20677 A44 2.12788 0.00003 0.00092 0.00009 0.00100 2.12888 A45 1.89699 -0.00000 0.00001 0.00004 0.00004 1.89703 A46 2.18937 0.00002 -0.00006 -0.00006 -0.00011 2.18926 A47 2.19587 -0.00002 0.00005 0.00003 0.00007 2.19594 A48 2.12485 -0.00001 -0.00011 0.00008 -0.00003 2.12481 A49 1.55937 -0.00001 -0.00093 0.00042 -0.00050 1.55887 A50 1.61288 0.00002 0.00031 -0.00028 0.00004 1.61292 A51 1.87771 0.00001 -0.00027 0.00006 -0.00020 1.87751 A52 2.52006 0.00002 -0.00012 0.00016 0.00005 2.52012 A53 2.68189 -0.00004 -0.00086 -0.00056 -0.00143 2.68046 A54 1.98328 -0.00004 -0.00078 -0.00060 -0.00139 1.98189 A55 1.61123 -0.00002 -0.00053 -0.00036 -0.00089 1.61034 A56 1.53619 0.00003 0.00201 -0.00024 0.00176 1.53795 A57 1.80843 0.00003 0.00138 0.00036 0.00172 1.81014 A58 1.61078 0.00005 0.00186 0.00039 0.00224 1.61302 A59 2.03794 0.00005 0.00182 0.00020 0.00202 2.03996 A60 2.72721 0.00005 0.00178 0.00031 0.00210 2.72931 A61 2.43252 0.00003 0.00086 0.00037 0.00122 2.43373 A62 2.73546 -0.00006 -0.00161 0.00005 -0.00157 2.73389 A63 2.15013 -0.00005 -0.00026 0.00011 -0.00016 2.14997 A64 1.60447 -0.00005 -0.00126 -0.00002 -0.00128 1.60319 A65 1.68424 -0.00007 -0.00238 -0.00014 -0.00250 1.68175 A66 2.31080 -0.00006 -0.00273 -0.00011 -0.00281 2.30799 A67 1.13223 -0.00001 -0.00018 0.00007 -0.00010 1.13213 A68 1.13376 0.00001 -0.00030 0.00012 -0.00017 1.13360 A69 1.14724 0.00000 -0.00014 0.00004 -0.00010 1.14714 A70 1.12153 0.00001 -0.00012 0.00001 -0.00011 1.12142 A71 1.15216 -0.00000 -0.00025 0.00008 -0.00017 1.15199 D1 -0.76570 -0.00002 -0.00021 0.00054 0.00034 -0.76536 D2 1.16767 0.00002 0.00007 0.00016 0.00022 1.16789 D3 2.70335 0.00006 0.00204 -0.00006 0.00195 2.70530 D4 -0.64892 -0.00001 -0.00107 -0.00036 -0.00141 -0.65034 D5 -0.45585 -0.00006 -0.00183 -0.00111 -0.00294 -0.45879 D6 -1.84733 -0.00004 -0.00053 -0.00090 -0.00141 -1.84874 D7 -1.86645 -0.00002 -0.00052 -0.00041 -0.00091 -1.86736 D8 -1.26516 -0.00001 -0.00074 -0.00023 -0.00095 -1.26611 D9 0.04724 0.00003 -0.00030 -0.00058 -0.00089 0.04635 D10 0.69517 0.00001 0.00077 0.00049 0.00126 0.69643 D11 -1.14169 -0.00002 -0.00033 -0.00054 -0.00087 -1.14256 D12 -2.75500 -0.00004 -0.00065 -0.00024 -0.00090 -2.75590 D13 0.74231 -0.00001 -0.00075 -0.00035 -0.00109 0.74121 D14 1.37880 0.00000 -0.00044 -0.00034 -0.00076 1.37803 D15 1.93712 0.00000 -0.00022 -0.00010 -0.00031 1.93681 D16 1.75335 0.00004 -0.00015 0.00054 0.00041 1.75376 D17 0.47789 -0.00006 -0.00217 -0.00060 -0.00277 0.47512 D18 0.99842 -0.00000 -0.00084 -0.00036 -0.00120 0.99722 D19 -0.84755 -0.00000 -0.00020 -0.00069 -0.00089 -0.84843 D20 -3.04219 -0.00003 -0.00279 -0.00036 -0.00316 -3.04534 D21 3.10628 0.00001 -0.00058 -0.00021 -0.00079 3.10549 D22 1.26031 0.00001 0.00006 -0.00053 -0.00047 1.25984 D23 -0.93433 -0.00002 -0.00254 -0.00021 -0.00275 -0.93707 D24 -1.09917 0.00000 -0.00054 -0.00037 -0.00092 -1.10009 D25 -2.94514 0.00001 0.00010 -0.00070 -0.00060 -2.94575 D26 1.14340 -0.00002 -0.00250 -0.00038 -0.00287 1.14053 D27 -0.82025 -0.00002 -0.00180 -0.00017 -0.00196 -0.82222 D28 1.00899 0.00001 -0.00128 0.00015 -0.00113 1.00786 D29 -3.01390 0.00002 0.00001 -0.00002 -0.00001 -3.01391 D30 1.28342 -0.00003 -0.00176 -0.00044 -0.00220 1.28122 D31 3.11266 -0.00000 -0.00124 -0.00012 -0.00137 3.11129 D32 -0.91023 0.00001 0.00005 -0.00030 -0.00024 -0.91047 D33 -2.92956 -0.00002 -0.00186 -0.00033 -0.00218 -2.93175 D34 -1.10032 0.00000 -0.00134 -0.00001 -0.00135 -1.10167 D35 1.15998 0.00001 -0.00005 -0.00018 -0.00023 1.15975 D36 0.94279 -0.00001 -0.00069 -0.00018 -0.00088 0.94191 D37 -0.88889 0.00001 0.00001 -0.00019 -0.00018 -0.88907 D38 3.11159 0.00001 0.00038 -0.00031 0.00007 3.11166 D39 3.04898 -0.00002 -0.00162 -0.00006 -0.00168 3.04730 D40 1.21731 0.00000 -0.00092 -0.00007 -0.00099 1.21632 D41 -1.06540 0.00000 -0.00055 -0.00019 -0.00073 -1.06614 D42 -1.15054 -0.00002 -0.00087 -0.00030 -0.00118 -1.15172 D43 -2.98221 0.00000 -0.00017 -0.00031 -0.00049 -2.98270 D44 1.01826 0.00000 0.00020 -0.00044 -0.00023 1.01803 D45 -2.42755 -0.00002 0.00204 -0.00073 0.00133 -2.42623 D46 -0.86966 -0.00002 0.00120 -0.00031 0.00090 -0.86876 D47 1.24298 0.00007 0.00825 0.00014 0.00841 1.25140 D48 0.72629 0.00006 0.00474 0.00000 0.00473 0.73102 D49 1.16757 0.00003 0.00309 -0.00011 0.00298 1.17055 D50 1.86388 0.00003 0.00303 -0.00006 0.00296 1.86684 D51 2.19146 0.00000 0.00283 0.00005 0.00286 2.19432 D52 -0.34254 -0.00006 -0.00013 -0.00089 -0.00102 -0.34355 D53 1.21536 -0.00007 -0.00097 -0.00047 -0.00145 1.21391 D54 -2.95518 0.00003 0.00607 -0.00003 0.00607 -2.94911 D55 2.81131 0.00002 0.00257 -0.00016 0.00239 2.81369 D56 -3.03060 -0.00002 0.00091 -0.00027 0.00064 -3.02996 D57 -2.33429 -0.00002 0.00085 -0.00023 0.00062 -2.33367 D58 -2.00670 -0.00004 0.00066 -0.00012 0.00051 -2.00619 D59 1.80380 -0.00006 -0.00012 -0.00073 -0.00084 1.80296 D60 -2.92149 -0.00007 -0.00096 -0.00031 -0.00127 -2.92276 D61 -0.80885 0.00003 0.00608 0.00013 0.00624 -0.80260 D62 -1.32554 0.00002 0.00258 -0.00000 0.00256 -1.32298 D63 -0.88427 -0.00002 0.00092 -0.00011 0.00081 -0.88345 D64 -0.18795 -0.00002 0.00086 -0.00007 0.00079 -0.18716 D65 0.13963 -0.00004 0.00067 0.00004 0.00069 0.14032 D66 0.02984 0.00000 0.00014 -0.00013 0.00001 0.02985 D67 -3.06008 0.00000 -0.00067 0.00043 -0.00025 -3.06033 D68 3.11441 0.00001 -0.00092 0.00024 -0.00068 3.11373 D69 0.02450 0.00000 -0.00173 0.00079 -0.00093 0.02356 D70 -0.03373 -0.00000 -0.00004 0.00006 0.00002 -0.03371 D71 3.06316 0.00001 -0.00027 0.00019 -0.00009 3.06307 D72 -3.11836 -0.00000 0.00101 -0.00030 0.00070 -3.11765 D73 -0.02147 0.00001 0.00078 -0.00018 0.00060 -0.02087 D74 0.86193 0.00004 0.00077 0.00073 0.00151 0.86344 D75 -0.77334 0.00003 0.00138 0.00014 0.00154 -0.77180 D76 -2.83695 -0.00006 -0.00578 -0.00021 -0.00601 -2.84296 D77 -2.75368 -0.00001 -0.00006 0.00006 0.00000 -2.75368 D78 2.75435 -0.00001 -0.00005 0.00006 0.00001 2.75436 D79 -0.01455 -0.00000 -0.00018 0.00014 -0.00004 -0.01458 D80 3.12296 -0.00002 -0.00100 0.00025 -0.00075 3.12221 D81 3.07531 -0.00000 0.00061 -0.00041 0.00020 3.07551 D82 -0.07037 -0.00002 -0.00021 -0.00031 -0.00052 -0.07089 D83 1.82502 0.00006 0.00103 0.00109 0.00213 1.82714 D84 0.21799 -0.00000 0.00003 -0.00019 -0.00015 0.21784 D85 -1.33760 -0.00007 -0.00358 -0.00017 -0.00371 -1.34131 D86 -2.76131 -0.00001 -0.00048 0.00005 -0.00044 -2.76175 D87 2.75715 -0.00001 -0.00026 -0.00003 -0.00031 2.75685 D88 -0.00627 0.00000 0.00016 -0.00011 0.00005 -0.00622 D89 -3.13019 -0.00002 -0.00100 -0.00019 -0.00119 -3.13138 D90 3.13939 0.00001 0.00097 -0.00021 0.00076 3.14015 D91 0.01547 -0.00001 -0.00019 -0.00029 -0.00048 0.01499 D92 -2.13198 0.00005 -0.00000 0.00078 0.00077 -2.13121 D93 1.15149 -0.00002 -0.00053 -0.00039 -0.00091 1.15058 D94 -0.39753 -0.00003 -0.00219 -0.00012 -0.00228 -0.39981 D95 2.77695 -0.00000 0.00024 -0.00001 0.00022 2.77716 D96 -2.77712 0.00002 0.00015 0.00003 0.00017 -2.77695 D97 0.02484 -0.00000 -0.00008 0.00003 -0.00004 0.02480 D98 -3.07184 -0.00001 0.00016 -0.00009 0.00007 -3.07177 D99 -3.13452 0.00003 0.00110 0.00011 0.00121 -3.13331 D100 0.05199 0.00001 0.00134 -0.00001 0.00132 0.05331 D101 -1.04532 0.00003 0.00033 0.00017 0.00050 -1.04482 D102 2.36592 -0.00005 0.00003 -0.00109 -0.00108 2.36484 D103 0.62170 0.00001 -0.00051 -0.00031 -0.00080 0.62090 D104 -2.77636 -0.00001 0.00043 -0.00019 0.00024 -2.77613 D105 2.77853 -0.00001 0.00033 -0.00013 0.00021 2.77873 D106 -0.10519 0.00002 0.00053 0.00061 0.00114 -0.10405 D107 -1.70558 0.00006 0.00249 0.00036 0.00286 -1.70271 D108 1.55971 0.00002 0.00013 -0.00013 0.00002 1.55973 D109 -2.75987 -0.00002 0.00009 0.00004 0.00012 -2.75975 D110 2.76612 -0.00001 0.00011 0.00002 0.00012 2.76625 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.005142 0.001800 NO RMS Displacement 0.001265 0.001200 NO Predicted change in Energy=-1.566406D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.938821 -0.814963 -1.489528 2 16 0 -2.774629 -0.339067 -0.826061 3 16 0 -2.546938 -0.482410 1.416222 4 16 0 -0.602548 -0.926227 1.644289 5 6 0 2.777064 -1.131556 1.522299 6 6 0 1.843096 -2.499544 -0.774520 7 6 0 3.376776 -0.112410 -1.051585 8 15 0 1.986424 -0.812645 -0.096344 9 6 0 -1.066136 2.299370 0.324494 10 6 0 -0.037609 2.187988 1.301767 11 6 0 1.228420 2.126625 0.634529 12 6 0 0.974111 2.181462 -0.775159 13 6 0 -0.447001 2.267366 -0.954294 14 1 0 3.731704 -1.667528 1.391004 15 1 0 2.963974 -0.179382 2.043032 16 1 0 2.108397 -1.743283 2.148172 17 1 0 2.793198 -3.045555 -0.656705 18 1 0 1.040744 -3.032804 -0.239685 19 1 0 1.577817 -2.457537 -1.841895 20 1 0 4.242080 -0.794576 -1.021545 21 1 0 3.074706 0.045457 -2.098165 22 1 0 3.674954 0.858453 -0.624530 23 1 0 -2.134743 2.341604 0.518679 24 1 0 -0.192563 2.109536 2.377015 25 1 0 2.207591 2.056131 1.108244 26 1 0 -0.970535 2.262739 -1.909506 27 1 0 1.724135 2.146919 -1.563182 28 25 0 0.130590 0.445372 0.026980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.009193 0.000000 3 S 3.337666 2.258368 0.000000 4 S 3.153771 3.341455 2.007396 0.000000 5 C 4.793656 6.079813 5.364479 3.388041 0.000000 6 C 3.329882 5.098402 5.304769 3.782478 2.831796 7 C 4.394286 6.159709 6.427858 4.874942 2.832524 8 P 3.240065 4.839874 4.790436 3.121775 1.829432 9 C 3.606377 3.347249 3.335108 3.515857 5.289251 10 C 4.197764 4.290097 3.666178 3.183522 4.357796 11 C 4.226286 4.923145 4.655259 3.700265 3.715127 12 C 3.626044 4.517599 4.929112 4.242324 4.416450 13 C 3.166878 3.496826 4.194085 4.120178 5.299129 14 H 5.553210 7.000897 6.389561 4.404478 1.102653 15 H 5.302334 6.417847 5.554716 3.665631 1.101241 16 H 4.835305 5.887429 4.878288 2.875883 1.101382 17 H 4.426862 6.193098 6.275651 4.617058 2.900295 18 H 3.224842 4.707135 4.702978 3.269164 3.119958 19 H 3.025836 4.946071 5.615164 4.387754 3.809753 20 H 5.202035 7.034196 7.220175 5.531223 2.954821 21 H 4.149598 5.998402 6.650748 5.335947 3.818600 22 H 4.983519 6.562910 6.683901 5.160392 3.061898 23 H 3.927727 3.066557 2.991746 3.780653 6.098847 24 H 4.905074 4.787735 3.631031 3.149735 4.478158 25 H 4.989140 5.856708 5.398573 4.132637 3.264519 26 H 3.106386 3.346341 4.591444 4.788985 6.110893 27 H 3.983654 5.192528 5.833720 5.014534 4.623553 28 Mn 2.243185 3.127830 3.155936 2.243761 3.424398 6 7 8 9 10 6 C 0.000000 7 C 2.850850 0.000000 8 P 1.823758 1.826443 0.000000 9 C 5.718483 5.239250 4.379482 0.000000 10 C 5.460858 4.742164 3.880105 1.423143 0.000000 11 C 4.874903 3.531528 3.122187 2.321842 1.432411 12 C 4.760982 3.333325 3.232683 2.320721 2.310246 13 C 5.291530 4.504894 4.017972 1.421144 2.294278 14 H 2.991419 2.917295 2.447251 6.316091 5.392651 15 H 3.818130 3.122746 2.435889 5.033823 3.894023 16 H 3.030585 3.808802 2.432862 5.454036 4.558139 17 H 1.102136 3.016593 2.439422 6.665242 6.264108 18 H 1.101900 3.826869 2.417429 5.761018 5.549377 19 H 1.100648 3.059487 2.433018 5.857636 5.837218 20 H 2.953483 1.102273 2.438095 6.289793 5.710447 21 H 3.121847 1.100681 2.434745 5.300564 5.082959 22 H 3.828100 1.101754 2.433657 5.045277 4.388781 23 H 6.397834 6.234160 5.226046 1.086928 2.243836 24 H 5.943038 5.425175 4.405069 2.238751 1.089185 25 H 4.942857 3.276343 3.119267 3.375014 2.257379 26 H 5.646596 5.027571 4.635639 2.236345 3.344878 27 H 4.714420 2.845614 3.313521 3.372266 3.363534 28 Mn 3.499658 3.465854 2.245425 2.226652 2.165660 11 12 13 14 15 11 C 0.000000 12 C 1.433492 0.000000 13 C 2.313266 1.434931 0.000000 14 H 4.608067 5.206852 6.200435 0.000000 15 H 3.211494 4.180351 5.158031 1.796977 0.000000 16 H 4.247547 5.023553 5.678085 1.792810 1.785736 17 H 5.555831 5.535776 6.230135 2.640618 3.941153 18 H 5.236332 5.242112 5.551202 3.429926 4.129361 19 H 5.222001 4.798197 5.216554 3.964213 4.712120 20 H 4.512000 4.426865 5.600669 2.615898 3.376929 21 H 3.899698 3.274960 4.318303 3.942115 4.148774 22 H 3.029689 3.011245 4.368557 3.232056 2.949319 23 H 3.372018 3.371147 2.241346 7.158862 5.888628 24 H 2.248498 3.361919 3.344737 5.535188 3.913364 25 H 1.090024 2.254859 3.368315 4.033424 2.538398 26 H 3.365419 2.252775 1.089284 6.960706 6.088257 27 H 2.253015 1.088444 2.258115 5.225663 4.466951 28 Mn 2.097846 2.090206 2.148528 4.392372 3.533107 16 17 18 19 20 16 H 0.000000 17 H 3.167365 0.000000 18 H 2.916266 1.801434 0.000000 19 H 4.088069 1.796550 1.785065 0.000000 20 H 3.936972 2.701717 3.983657 3.246030 0.000000 21 H 4.707942 3.422194 4.131179 2.927684 1.796533 22 H 4.112300 4.002476 4.714770 4.108011 1.792138 23 H 6.111120 7.395108 6.288330 6.510543 7.271299 24 H 4.493440 6.685297 5.900155 6.464643 6.296836 25 H 3.940411 5.430026 5.392189 5.428917 4.098985 26 H 6.480184 6.626703 5.905617 5.364669 6.107947 27 H 5.390313 5.378325 5.389638 4.615203 3.909707 28 Mn 3.633371 4.443364 3.605162 3.743533 4.420546 21 22 23 24 25 21 H 0.000000 22 H 1.786857 0.000000 23 H 6.265662 6.104035 0.000000 24 H 5.912927 5.052937 2.698023 0.000000 25 H 3.882751 2.567117 4.391464 2.715396 0.000000 26 H 4.616915 5.020334 2.694008 4.359240 4.387481 27 H 2.554680 2.519306 4.388962 4.381812 2.716338 28 Mn 3.652943 3.627343 2.994862 2.897677 2.842114 26 27 28 26 H 0.000000 27 H 2.719302 0.000000 28 Mn 2.874939 2.821925 0.000000 Stoichiometry C8H14MnPS4 Framework group C1[X(C8H14MnPS4)] Deg. of freedom 78 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 -0.731603 -0.883389 -1.640302 2 16 0 -2.651669 -0.655704 -1.094078 3 16 0 -2.554698 -0.835211 1.155055 4 16 0 -0.589274 -1.043692 1.506175 5 6 0 2.790353 -0.829409 1.611167 6 6 0 2.185514 -2.234205 -0.772064 7 6 0 3.425362 0.330024 -0.893962 8 15 0 2.073498 -0.562908 -0.050735 9 6 0 -1.363112 2.137731 0.225170 10 6 0 -0.394680 2.124931 1.267913 11 6 0 0.909969 2.238714 0.687616 12 6 0 0.743327 2.302937 -0.734708 13 6 0 -0.662703 2.219103 -1.008709 14 1 0 3.810727 -1.240226 1.534293 15 1 0 2.823085 0.122944 2.163149 16 1 0 2.163514 -1.536461 2.177023 17 1 0 3.186392 -2.662783 -0.600983 18 1 0 1.422500 -2.877159 -0.304516 19 1 0 1.987275 -2.194013 -1.853966 20 1 0 4.364932 -0.241469 -0.819059 21 1 0 3.174938 0.480036 -1.955226 22 1 0 3.572049 1.317287 -0.427426 23 1 0 -2.439055 2.042941 0.346716 24 1 0 -0.608496 1.996825 2.328194 25 1 0 1.857303 2.275074 1.225565 26 1 0 -1.118162 2.178101 -1.997352 27 1 0 1.541628 2.383565 -1.470185 28 25 0 0.071625 0.453919 -0.028373 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5656564 0.3618435 0.3241660 Standard basis: def2TZVPP (5D, 7F) There are 818 symmetry adapted cartesian basis functions of A symmetry. There are 718 symmetry adapted basis functions of A symmetry. 718 basis functions, 1121 primitive gaussians, 818 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2172.7936006360 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 28. 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= 33930 NPrTT= 100133 LenC2= 31382 LenP2D= 68392. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 718 RedAO= T EigKep= 2.21D-05 NBF= 718 NBsUse= 718 1.00D-06 EigRej= -1.00D+00 NBFU= 718 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000170 0.000169 0.000262 Ang= -0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 15595200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1361. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1256 690. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1361. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2138 2013. Error on total polarization charges = 0.01948 SCF Done: E(RMN15L) = -3398.05922419 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0030 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 100133 LenC2= 31382 LenP2D= 68392. 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 0.000080453 0.000028586 -0.000149246 2 16 -0.000009513 0.000009787 0.000051022 3 16 -0.000017914 0.000009289 -0.000026813 4 16 0.000087549 -0.000104161 -0.000010982 5 6 0.000018907 0.000015686 -0.000016669 6 6 -0.000004127 -0.000002778 0.000018125 7 6 -0.000011763 -0.000020752 -0.000009835 8 15 0.000037403 -0.000015780 -0.000047943 9 6 0.000007794 -0.000015730 -0.000014653 10 6 -0.000024803 0.000041635 -0.000025912 11 6 0.000022586 -0.000024814 -0.000035520 12 6 -0.000000460 -0.000072982 -0.000071576 13 6 0.000034025 -0.000059758 -0.000041616 14 1 -0.000000049 -0.000002526 0.000004039 15 1 0.000004423 -0.000007461 0.000003502 16 1 -0.000004913 0.000004377 -0.000000751 17 1 0.000000871 0.000000149 0.000007167 18 1 0.000000782 0.000001226 0.000008583 19 1 -0.000000764 -0.000011814 0.000007506 20 1 0.000004664 0.000006091 -0.000005974 21 1 -0.000004238 0.000000679 0.000001287 22 1 -0.000004381 -0.000000236 -0.000001215 23 1 0.000008869 0.000033334 0.000005350 24 1 0.000004103 -0.000026446 0.000003917 25 1 0.000002957 0.000001742 -0.000008423 26 1 -0.000012537 0.000003904 0.000006357 27 1 0.000010277 0.000018995 0.000019908 28 25 -0.000230198 0.000189756 0.000330367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330367 RMS 0.000058009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060793 RMS 0.000017189 Search for a local minimum. Step number 16 out of a maximum of 168 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 16 DE= -3.66D-06 DEPred=-1.57D-06 R= 2.34D+00 TightC=F SS= 1.41D+00 RLast= 2.13D-02 DXNew= 1.3163D+00 6.3872D-02 Trust test= 2.34D+00 RLast= 2.13D-02 DXMaxT set to 7.83D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00172 0.00513 0.00815 0.00928 0.01006 Eigenvalues --- 0.01749 0.02031 0.02955 0.03038 0.03338 Eigenvalues --- 0.03456 0.03600 0.03679 0.03727 0.04401 Eigenvalues --- 0.04599 0.04608 0.04725 0.04864 0.05046 Eigenvalues --- 0.05202 0.05363 0.05941 0.05989 0.06010 Eigenvalues --- 0.06038 0.06073 0.06156 0.06218 0.07547 Eigenvalues --- 0.08336 0.08577 0.10404 0.11376 0.11968 Eigenvalues --- 0.12870 0.13511 0.14007 0.14185 0.14898 Eigenvalues --- 0.15325 0.15923 0.15966 0.15973 0.15996 Eigenvalues --- 0.16000 0.16001 0.16015 0.16029 0.16420 Eigenvalues --- 0.16670 0.19090 0.19757 0.20590 0.24500 Eigenvalues --- 0.24606 0.24946 0.29392 0.31356 0.32313 Eigenvalues --- 0.32653 0.33437 0.33451 0.33487 0.33548 Eigenvalues --- 0.33594 0.33646 0.33709 0.33751 0.33789 Eigenvalues --- 0.34239 0.34841 0.34966 0.34986 0.35027 Eigenvalues --- 0.35072 0.35102 0.35854 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.41814968D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.86400 -1.02010 -0.07036 0.52420 -0.29774 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00070808 RMS(Int)= 0.00000525 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000518 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000518 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.79682 0.00002 0.00043 -0.00010 0.00033 3.79715 R2 4.23901 0.00003 0.00101 -0.00041 0.00060 4.23961 R3 4.26770 -0.00002 -0.00087 0.00017 -0.00070 4.26700 R4 3.79343 0.00002 -0.00033 0.00026 -0.00007 3.79336 R5 4.24009 0.00002 -0.00075 0.00060 -0.00016 4.23994 R6 3.45713 -0.00000 -0.00004 -0.00001 -0.00005 3.45708 R7 2.08371 0.00000 -0.00000 0.00000 0.00000 2.08372 R8 2.08104 -0.00000 0.00002 -0.00003 -0.00001 2.08104 R9 2.08131 0.00000 0.00001 0.00000 0.00001 2.08132 R10 3.44640 -0.00000 0.00017 -0.00010 0.00007 3.44647 R11 2.08274 0.00000 0.00002 -0.00001 0.00002 2.08275 R12 2.08229 0.00000 0.00003 -0.00001 0.00002 2.08231 R13 2.07992 -0.00001 -0.00005 0.00001 -0.00004 2.07988 R14 3.45148 -0.00001 -0.00017 0.00000 -0.00017 3.45131 R15 2.08299 0.00000 -0.00003 0.00002 -0.00001 2.08298 R16 2.07998 -0.00000 0.00002 -0.00003 -0.00000 2.07998 R17 2.08201 -0.00000 -0.00000 -0.00003 -0.00003 2.08199 R18 4.24324 0.00005 0.00066 0.00002 0.00068 4.24392 R19 2.68935 -0.00001 0.00001 -0.00005 -0.00004 2.68931 R20 2.68557 0.00001 -0.00002 0.00003 0.00002 2.68560 R21 2.05400 -0.00001 0.00003 -0.00004 -0.00001 2.05399 R22 4.20776 0.00000 -0.00041 0.00032 -0.00009 4.20767 R23 2.70686 0.00002 -0.00007 0.00010 0.00002 2.70688 R24 2.05826 0.00001 0.00001 0.00002 0.00003 2.05829 R25 4.09250 -0.00001 0.00019 -0.00037 -0.00018 4.09233 R26 2.70891 0.00001 -0.00003 0.00006 0.00004 2.70894 R27 2.05985 -0.00000 0.00004 -0.00002 0.00002 2.05986 R28 3.96435 -0.00003 0.00027 -0.00047 -0.00020 3.96415 R29 2.71163 -0.00003 -0.00005 -0.00004 -0.00009 2.71154 R30 2.05686 -0.00001 0.00002 -0.00006 -0.00004 2.05682 R31 3.94992 -0.00002 0.00014 -0.00017 -0.00003 3.94989 R32 2.05845 -0.00000 -0.00002 0.00001 -0.00001 2.05844 R33 4.06013 -0.00001 -0.00028 0.00003 -0.00026 4.05987 A1 1.65015 -0.00005 -0.00058 -0.00015 -0.00073 1.64942 A2 1.79334 0.00001 0.00016 0.00014 0.00029 1.79363 A3 1.79722 0.00002 0.00016 0.00004 0.00020 1.79742 A4 1.67041 -0.00005 -0.00016 -0.00028 -0.00045 1.66996 A5 1.93216 0.00001 0.00024 -0.00002 0.00021 1.93237 A6 1.91878 0.00001 0.00007 0.00015 0.00021 1.91899 A7 1.91476 -0.00001 -0.00040 -0.00002 -0.00042 1.91435 A8 1.90672 -0.00001 -0.00002 0.00001 -0.00001 1.90670 A9 1.90002 0.00000 0.00008 -0.00005 0.00003 1.90005 A10 1.89080 -0.00000 0.00003 -0.00006 -0.00003 1.89077 A11 1.92915 -0.00001 -0.00017 0.00003 -0.00015 1.92901 A12 1.90114 -0.00001 -0.00031 0.00001 -0.00030 1.90084 A13 1.92224 0.00002 0.00048 -0.00003 0.00045 1.92269 A14 1.91354 0.00000 -0.00007 -0.00002 -0.00008 1.91346 A15 1.90747 -0.00000 0.00002 0.00002 0.00004 1.90751 A16 1.88985 -0.00000 0.00005 -0.00002 0.00003 1.88989 A17 1.92417 0.00002 -0.00009 0.00011 0.00001 1.92418 A18 1.92130 -0.00001 -0.00027 0.00006 -0.00021 1.92109 A19 1.91892 -0.00001 0.00030 -0.00011 0.00019 1.91911 A20 1.90722 -0.00000 -0.00003 0.00002 -0.00002 1.90721 A21 1.89898 -0.00000 0.00014 -0.00009 0.00005 1.89904 A22 1.89278 0.00000 -0.00005 0.00002 -0.00003 1.89275 A23 1.77392 -0.00002 -0.00045 -0.00005 -0.00049 1.77343 A24 1.77276 0.00000 0.00071 -0.00025 0.00045 1.77321 A25 1.98916 0.00001 -0.00028 0.00006 -0.00022 1.98894 A26 1.79257 0.00001 0.00003 0.00002 0.00005 1.79262 A27 2.06427 0.00001 -0.00026 0.00012 -0.00014 2.06413 A28 2.02983 -0.00001 0.00031 0.00005 0.00035 2.03019 A29 1.87684 0.00001 0.00000 0.00004 0.00004 1.87688 A30 2.20296 -0.00000 -0.00008 0.00001 -0.00007 2.20289 A31 2.20179 -0.00000 0.00009 -0.00006 0.00004 2.20183 A32 2.19521 0.00001 -0.00000 0.00026 0.00026 2.19547 A33 1.89890 -0.00001 -0.00003 -0.00004 -0.00006 1.89884 A34 2.19042 -0.00000 -0.00011 0.00007 -0.00005 2.19038 A35 2.19261 0.00001 0.00011 -0.00002 0.00008 2.19269 A36 2.13435 -0.00000 -0.00029 -0.00009 -0.00039 2.13397 A37 1.87511 0.00000 0.00003 -0.00001 0.00003 1.87514 A38 2.20718 -0.00000 0.00006 0.00001 0.00006 2.20724 A39 2.20088 -0.00000 -0.00009 0.00000 -0.00009 2.20079 A40 2.14614 -0.00000 0.00021 -0.00011 0.00011 2.14625 A41 1.87628 -0.00000 -0.00001 -0.00000 -0.00002 1.87626 A42 2.20001 0.00000 -0.00008 0.00003 -0.00005 2.19996 A43 2.20677 -0.00000 0.00010 -0.00003 0.00008 2.20684 A44 2.12888 0.00001 0.00063 -0.00002 0.00061 2.12949 A45 1.89703 0.00001 0.00000 0.00000 -0.00000 1.89703 A46 2.18926 0.00001 -0.00008 0.00000 -0.00007 2.18919 A47 2.19594 -0.00001 0.00008 0.00000 0.00008 2.19602 A48 2.12481 0.00001 0.00011 0.00005 0.00016 2.12497 A49 1.55887 0.00002 0.00005 0.00024 0.00029 1.55916 A50 1.61292 -0.00001 -0.00031 -0.00014 -0.00044 1.61248 A51 1.87751 -0.00000 0.00004 -0.00003 0.00000 1.87751 A52 2.52012 -0.00000 0.00035 -0.00000 0.00033 2.52045 A53 2.68046 -0.00004 -0.00127 -0.00034 -0.00162 2.67884 A54 1.98189 -0.00005 -0.00124 -0.00042 -0.00166 1.98023 A55 1.61034 -0.00003 -0.00077 -0.00028 -0.00106 1.60928 A56 1.53795 -0.00003 0.00068 -0.00044 0.00022 1.53817 A57 1.81014 0.00004 0.00080 0.00040 0.00119 1.81133 A58 1.61302 0.00003 0.00133 0.00023 0.00156 1.61459 A59 2.03996 0.00002 0.00131 0.00014 0.00144 2.04141 A60 2.72931 0.00004 0.00131 0.00027 0.00158 2.73088 A61 2.43373 0.00003 0.00054 0.00034 0.00088 2.43461 A62 2.73389 0.00000 -0.00054 0.00011 -0.00043 2.73346 A63 2.14997 0.00001 -0.00008 0.00014 0.00006 2.15003 A64 1.60319 0.00000 -0.00047 0.00010 -0.00037 1.60282 A65 1.68175 0.00000 -0.00100 0.00014 -0.00085 1.68090 A66 2.30799 -0.00000 -0.00110 0.00012 -0.00096 2.30703 A67 1.13213 0.00000 0.00001 0.00001 0.00001 1.13214 A68 1.13360 0.00000 0.00003 -0.00003 0.00000 1.13360 A69 1.14714 0.00001 -0.00006 0.00012 0.00006 1.14720 A70 1.12142 0.00001 0.00001 0.00007 0.00008 1.12150 A71 1.15199 0.00000 -0.00002 0.00007 0.00005 1.15205 D1 -0.76536 -0.00001 0.00002 -0.00004 -0.00003 -0.76538 D2 1.16789 0.00003 0.00010 0.00007 0.00017 1.16806 D3 2.70530 0.00000 0.00079 -0.00036 0.00041 2.70572 D4 -0.65034 -0.00001 -0.00076 -0.00043 -0.00118 -0.65151 D5 -0.45879 -0.00005 -0.00230 -0.00066 -0.00295 -0.46174 D6 -1.84874 -0.00003 -0.00136 -0.00055 -0.00193 -1.85066 D7 -1.86736 -0.00000 -0.00057 -0.00031 -0.00089 -1.86825 D8 -1.26611 -0.00000 -0.00042 -0.00027 -0.00069 -1.26681 D9 0.04635 0.00002 0.00016 0.00000 0.00016 0.04651 D10 0.69643 -0.00001 0.00016 -0.00017 -0.00002 0.69641 D11 -1.14256 -0.00002 -0.00022 -0.00002 -0.00024 -1.14281 D12 -2.75590 -0.00001 0.00010 0.00012 0.00021 -2.75569 D13 0.74121 -0.00001 -0.00012 0.00003 -0.00009 0.74112 D14 1.37803 -0.00001 0.00017 -0.00000 0.00017 1.37820 D15 1.93681 0.00001 0.00032 0.00024 0.00055 1.93736 D16 1.75376 0.00004 0.00050 0.00066 0.00116 1.75492 D17 0.47512 -0.00004 -0.00132 -0.00017 -0.00149 0.47363 D18 0.99722 -0.00000 -0.00070 -0.00008 -0.00079 0.99643 D19 -0.84843 -0.00001 -0.00081 -0.00002 -0.00083 -0.84927 D20 -3.04534 -0.00000 -0.00152 0.00006 -0.00146 -3.04680 D21 3.10549 0.00000 -0.00053 0.00000 -0.00052 3.10497 D22 1.25984 -0.00000 -0.00064 0.00007 -0.00057 1.25927 D23 -0.93707 0.00000 -0.00135 0.00015 -0.00120 -0.93827 D24 -1.10009 -0.00000 -0.00069 0.00000 -0.00069 -1.10078 D25 -2.94575 -0.00001 -0.00080 0.00006 -0.00073 -2.94648 D26 1.14053 -0.00000 -0.00151 0.00015 -0.00136 1.13917 D27 -0.82222 0.00000 -0.00106 0.00037 -0.00069 -0.82291 D28 1.00786 0.00001 -0.00042 0.00009 -0.00034 1.00752 D29 -3.01391 0.00000 -0.00017 0.00026 0.00009 -3.01382 D30 1.28122 -0.00000 -0.00144 0.00037 -0.00107 1.28015 D31 3.11129 -0.00000 -0.00081 0.00009 -0.00072 3.11057 D32 -0.91047 -0.00000 -0.00055 0.00026 -0.00029 -0.91077 D33 -2.93175 -0.00000 -0.00128 0.00034 -0.00094 -2.93269 D34 -1.10167 0.00000 -0.00065 0.00006 -0.00059 -1.10226 D35 1.15975 -0.00000 -0.00039 0.00023 -0.00016 1.15958 D36 0.94191 -0.00001 -0.00051 -0.00004 -0.00055 0.94136 D37 -0.88907 0.00001 -0.00025 0.00008 -0.00017 -0.88924 D38 3.11166 -0.00000 -0.00016 -0.00013 -0.00029 3.11137 D39 3.04730 -0.00000 -0.00079 0.00009 -0.00070 3.04660 D40 1.21632 0.00001 -0.00053 0.00021 -0.00032 1.21600 D41 -1.06614 0.00000 -0.00044 -0.00000 -0.00044 -1.06657 D42 -1.15172 -0.00001 -0.00082 0.00008 -0.00075 -1.15247 D43 -2.98270 0.00000 -0.00056 0.00019 -0.00037 -2.98307 D44 1.01803 -0.00000 -0.00047 -0.00001 -0.00048 1.01754 D45 -2.42623 -0.00004 -0.00028 -0.00048 -0.00076 -2.42699 D46 -0.86876 -0.00002 -0.00018 -0.00026 -0.00044 -0.86920 D47 1.25140 0.00001 0.00310 -0.00013 0.00299 1.25439 D48 0.73102 -0.00001 0.00184 -0.00026 0.00157 0.73259 D49 1.17055 0.00000 0.00114 -0.00013 0.00102 1.17156 D50 1.86684 0.00001 0.00111 -0.00005 0.00107 1.86791 D51 2.19432 0.00001 0.00119 0.00002 0.00120 2.19552 D52 -0.34355 -0.00006 -0.00135 -0.00040 -0.00175 -0.34530 D53 1.21391 -0.00003 -0.00126 -0.00018 -0.00144 1.21248 D54 -2.94911 -0.00000 0.00203 -0.00005 0.00199 -2.94712 D55 2.81369 -0.00002 0.00077 -0.00019 0.00058 2.81427 D56 -3.02996 -0.00001 0.00007 -0.00005 0.00002 -3.02994 D57 -2.33367 -0.00000 0.00004 0.00003 0.00007 -2.33359 D58 -2.00619 -0.00000 0.00012 0.00009 0.00021 -2.00598 D59 1.80296 -0.00005 -0.00124 -0.00022 -0.00146 1.80149 D60 -2.92276 -0.00002 -0.00115 0.00001 -0.00115 -2.92391 D61 -0.80260 0.00001 0.00214 0.00013 0.00228 -0.80032 D62 -1.32298 -0.00001 0.00087 -0.00000 0.00087 -1.32212 D63 -0.88345 -0.00000 0.00017 0.00014 0.00031 -0.88315 D64 -0.18716 0.00001 0.00015 0.00021 0.00036 -0.18680 D65 0.14032 0.00001 0.00022 0.00028 0.00049 0.14081 D66 0.02985 0.00001 -0.00020 0.00035 0.00015 0.03000 D67 -3.06033 0.00001 0.00037 0.00023 0.00060 -3.05973 D68 3.11373 0.00001 0.00007 0.00024 0.00032 3.11405 D69 0.02356 0.00002 0.00064 0.00012 0.00076 0.02432 D70 -0.03371 -0.00001 0.00013 -0.00036 -0.00023 -0.03394 D71 3.06307 0.00000 0.00034 -0.00024 0.00010 3.06317 D72 -3.11765 -0.00001 -0.00013 -0.00026 -0.00039 -3.11804 D73 -0.02087 -0.00000 0.00008 -0.00014 -0.00006 -0.02093 D74 0.86344 0.00004 0.00153 0.00035 0.00188 0.86533 D75 -0.77180 0.00000 0.00119 -0.00003 0.00117 -0.77063 D76 -2.84296 -0.00001 -0.00210 -0.00002 -0.00213 -2.84509 D77 -2.75368 -0.00001 0.00007 -0.00002 0.00005 -2.75363 D78 2.75436 -0.00002 0.00013 -0.00011 0.00002 2.75438 D79 -0.01458 -0.00001 0.00019 -0.00021 -0.00002 -0.01460 D80 3.12221 -0.00000 -0.00004 -0.00014 -0.00018 3.12202 D81 3.07551 -0.00001 -0.00038 -0.00009 -0.00047 3.07504 D82 -0.07089 -0.00001 -0.00061 -0.00002 -0.00063 -0.07152 D83 1.82714 0.00006 0.00221 0.00058 0.00278 1.82992 D84 0.21784 -0.00002 0.00021 -0.00015 0.00006 0.21790 D85 -1.34131 -0.00001 -0.00146 0.00021 -0.00123 -1.34255 D86 -2.76175 -0.00001 -0.00014 0.00001 -0.00013 -2.76187 D87 2.75685 -0.00000 -0.00016 0.00005 -0.00011 2.75674 D88 -0.00622 0.00000 -0.00011 -0.00001 -0.00012 -0.00634 D89 -3.13138 -0.00001 -0.00080 0.00010 -0.00070 -3.13209 D90 3.14015 -0.00000 0.00012 -0.00008 0.00004 3.14019 D91 0.01499 -0.00001 -0.00057 0.00003 -0.00054 0.01445 D92 -2.13121 0.00003 0.00124 0.00030 0.00155 -2.12965 D93 1.15058 -0.00003 -0.00031 -0.00039 -0.00070 1.14987 D94 -0.39981 -0.00000 -0.00086 0.00005 -0.00079 -0.40060 D95 2.77716 0.00000 0.00007 0.00004 0.00010 2.77727 D96 -2.77695 0.00001 0.00013 -0.00000 0.00013 -2.77682 D97 0.02480 0.00000 -0.00001 0.00023 0.00022 0.02502 D98 -3.07177 -0.00001 -0.00022 0.00011 -0.00011 -3.07188 D99 -3.13331 0.00001 0.00068 0.00012 0.00080 -3.13250 D100 0.05331 0.00000 0.00048 -0.00000 0.00048 0.05379 D101 -1.04482 0.00001 0.00044 0.00012 0.00056 -1.04427 D102 2.36484 -0.00005 -0.00050 -0.00069 -0.00118 2.36366 D103 0.62090 -0.00000 -0.00054 -0.00004 -0.00057 0.62034 D104 -2.77613 -0.00000 -0.00010 -0.00001 -0.00012 -2.77625 D105 2.77873 0.00000 -0.00014 0.00003 -0.00012 2.77862 D106 -0.10405 0.00003 0.00123 0.00030 0.00152 -0.10252 D107 -1.70271 0.00003 0.00201 0.00024 0.00225 -1.70047 D108 1.55973 -0.00001 -0.00004 -0.00014 -0.00016 1.55957 D109 -2.75975 0.00000 0.00004 0.00008 0.00012 -2.75963 D110 2.76625 -0.00001 0.00010 -0.00000 0.00010 2.76635 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.002900 0.001800 NO RMS Displacement 0.000708 0.001200 YES Predicted change in Energy=-5.556160D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.937860 -0.814022 -1.490521 2 16 0 -2.773883 -0.338383 -0.826943 3 16 0 -2.547370 -0.483692 1.414960 4 16 0 -0.603190 -0.927761 1.644014 5 6 0 2.777285 -1.131780 1.522265 6 6 0 1.843150 -2.499290 -0.774076 7 6 0 3.376534 -0.112039 -1.051970 8 15 0 1.986632 -0.812238 -0.096217 9 6 0 -1.066024 2.299824 0.324708 10 6 0 -0.037497 2.188676 1.301975 11 6 0 1.228453 2.126600 0.634632 12 6 0 0.974044 2.180728 -0.775085 13 6 0 -0.447024 2.266754 -0.954132 14 1 0 3.731403 -1.668706 1.391052 15 1 0 2.965088 -0.179882 2.043170 16 1 0 2.107874 -1.742889 2.147958 17 1 0 2.793500 -3.044993 -0.656744 18 1 0 1.041450 -3.032487 -0.238179 19 1 0 1.576912 -2.457982 -1.841216 20 1 0 4.241972 -0.794031 -1.021990 21 1 0 3.073993 0.045274 -2.098496 22 1 0 3.674668 0.859090 -0.625525 23 1 0 -2.134578 2.342737 0.519011 24 1 0 -0.192486 2.110454 2.377250 25 1 0 2.207699 2.056240 1.108230 26 1 0 -0.970715 2.261802 -1.909250 27 1 0 1.724065 2.146159 -1.563078 28 25 0 0.130160 0.445372 0.028218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.009366 0.000000 3 S 3.337883 2.257998 0.000000 4 S 3.154402 3.341393 2.007361 0.000000 5 C 4.793761 6.079780 5.365024 3.388813 0.000000 6 C 3.329780 5.097971 5.303884 3.781725 2.831232 7 C 4.393074 6.158693 6.427792 4.875648 2.832959 8 P 3.239866 4.839525 4.790488 3.122328 1.829405 9 C 3.606595 3.347122 3.336316 3.517399 5.289714 10 C 4.198200 4.290237 3.667940 3.185778 4.358549 11 C 4.225688 4.922503 4.656112 3.701742 3.715349 12 C 3.624328 4.516146 4.929077 4.242926 4.416130 13 C 3.165409 3.495310 4.193925 4.120640 5.298938 14 H 5.553014 7.000572 6.389665 4.404735 1.102655 15 H 5.303028 6.418603 5.556451 3.667596 1.101237 16 H 4.835061 5.886784 4.877926 2.875459 1.101387 17 H 4.426676 6.192775 6.275119 4.616672 2.899780 18 H 3.226083 4.707611 4.702005 3.267623 3.118488 19 H 3.024842 4.944782 5.613396 4.386485 3.809555 20 H 5.201016 7.033340 7.220125 5.531822 2.955100 21 H 4.147648 5.996807 6.650106 5.336184 3.818823 22 H 4.982262 6.561884 6.684340 5.161755 3.062983 23 H 3.928801 3.067362 2.993631 3.782451 6.099605 24 H 4.905894 4.788243 3.633328 3.152311 4.479132 25 H 4.988633 5.856217 5.399632 4.134299 3.264863 26 H 3.104369 3.344214 4.590638 4.788953 6.110581 27 H 3.981681 5.190991 5.833523 5.015032 4.623148 28 Mn 2.243504 3.127146 3.155215 2.243679 3.424449 6 7 8 9 10 6 C 0.000000 7 C 2.850870 0.000000 8 P 1.823794 1.826354 0.000000 9 C 5.718577 5.239146 4.379592 0.000000 10 C 5.461122 4.742357 3.880403 1.423121 0.000000 11 C 4.874543 3.531343 3.121818 2.321785 1.432420 12 C 4.760033 3.332477 3.231725 2.320692 2.310293 13 C 5.290793 4.504201 4.017324 1.421157 2.294303 14 H 2.990510 2.918476 2.447394 6.316774 5.393694 15 H 3.817757 3.123104 2.436027 5.035069 3.895504 16 H 3.029935 3.809029 2.432515 5.453568 4.558016 17 H 1.102145 3.016347 2.439348 6.665302 6.264376 18 H 1.101911 3.826734 2.417235 5.761235 5.549481 19 H 1.100625 3.060228 2.433385 5.857736 5.837585 20 H 2.953594 1.102267 2.438021 6.289703 5.710622 21 H 3.121518 1.100680 2.434503 5.300439 5.083182 22 H 3.828216 1.101740 2.433715 5.045079 4.388988 23 H 6.398408 6.234282 5.226542 1.086924 2.243773 24 H 5.943434 5.425581 4.405534 2.238718 1.089201 25 H 4.942553 3.276290 3.118932 3.374982 2.257428 26 H 5.645746 5.026791 4.634945 2.236314 3.344878 27 H 4.713481 2.844529 3.312512 3.372232 3.363545 28 Mn 3.499864 3.466476 2.245786 2.226602 2.165565 11 12 13 14 15 11 C 0.000000 12 C 1.433511 0.000000 13 C 2.313230 1.434884 0.000000 14 H 4.608827 5.207046 6.200563 0.000000 15 H 3.212436 4.180825 5.158716 1.796967 0.000000 16 H 4.246938 5.022402 5.676944 1.792834 1.785717 17 H 5.555393 5.534671 6.229292 2.639564 3.940537 18 H 5.235737 5.241223 5.550684 3.427848 4.128231 19 H 5.222034 4.797679 5.215972 3.963880 4.712242 20 H 4.511738 4.426003 5.599972 2.616966 3.376806 21 H 3.899734 3.274349 4.317650 3.942952 4.149211 22 H 3.029611 3.010392 4.367819 3.234124 2.950406 23 H 3.371952 3.371122 2.241375 7.159739 5.890099 24 H 2.248566 3.361986 3.344746 5.536384 3.915038 25 H 1.090032 2.254835 3.368265 4.034463 2.539290 26 H 3.365405 2.252774 1.089279 6.960661 6.088841 27 H 2.252985 1.088420 2.258093 5.225848 4.467173 28 Mn 2.097739 2.090191 2.148391 4.392675 3.533806 16 17 18 19 20 16 H 0.000000 17 H 3.167319 0.000000 18 H 2.914442 1.801398 0.000000 19 H 4.087393 1.796563 1.785078 0.000000 20 H 3.937420 2.701537 3.983514 3.246907 0.000000 21 H 4.707790 3.421560 4.130935 2.928094 1.796517 22 H 4.113069 4.002411 4.714684 4.108704 1.792157 23 H 6.110991 7.395673 6.289159 6.510970 7.271478 24 H 4.493605 6.685796 5.900246 6.465047 6.297244 25 H 3.940099 5.429629 5.391484 5.429119 4.098799 26 H 6.478904 6.625719 5.905148 5.363898 6.107164 27 H 5.389229 5.377098 5.388849 4.614882 3.908625 28 Mn 3.632235 4.443557 3.605124 3.743974 4.421092 21 22 23 24 25 21 H 0.000000 22 H 1.786827 0.000000 23 H 6.265691 6.103975 0.000000 24 H 5.913303 5.053459 2.697912 0.000000 25 H 3.882981 2.567308 4.391427 2.715555 0.000000 26 H 4.616110 5.019475 2.693989 4.359201 4.387455 27 H 2.553956 2.518016 4.388948 4.381853 2.716225 28 Mn 3.653648 3.627957 2.994981 2.897335 2.842093 26 27 28 26 H 0.000000 27 H 2.719384 0.000000 28 Mn 2.874913 2.822310 0.000000 Stoichiometry C8H14MnPS4 Framework group C1[X(C8H14MnPS4)] Deg. of freedom 78 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 -0.731047 -0.881522 -1.641363 2 16 0 -2.651202 -0.654245 -1.094647 3 16 0 -2.554779 -0.836779 1.153894 4 16 0 -0.589551 -1.045818 1.505578 5 6 0 2.790780 -0.830366 1.610446 6 6 0 2.185229 -2.233694 -0.772798 7 6 0 3.424944 0.330622 -0.894669 8 15 0 2.073574 -0.562512 -0.051057 9 6 0 -1.362952 2.138232 0.226605 10 6 0 -0.394382 2.125177 1.269187 11 6 0 0.910197 2.238417 0.688603 12 6 0 0.743323 2.302527 -0.733718 13 6 0 -0.662734 2.219007 -1.007435 14 1 0 3.810716 -1.242218 1.533263 15 1 0 2.824561 0.121586 2.163046 16 1 0 2.163192 -1.537091 2.175890 17 1 0 3.186348 -2.662047 -0.602515 18 1 0 1.422822 -2.876691 -0.304291 19 1 0 1.985940 -2.193858 -1.854497 20 1 0 4.364608 -0.240763 -0.820203 21 1 0 3.173956 0.480481 -1.955821 22 1 0 3.571722 1.317959 -0.428351 23 1 0 -2.438920 2.044126 0.348419 24 1 0 -0.608101 1.996862 2.329478 25 1 0 1.857684 2.274646 1.226308 26 1 0 -1.118474 2.178098 -1.995947 27 1 0 1.541508 2.383391 -1.469260 28 25 0 0.071106 0.453900 -0.026895 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5656188 0.3618660 0.3241804 Standard basis: def2TZVPP (5D, 7F) There are 818 symmetry adapted cartesian basis functions of A symmetry. There are 718 symmetry adapted basis functions of A symmetry. 718 basis functions, 1121 primitive gaussians, 818 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2172.7933267184 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 28. 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= 33930 NPrTT= 100133 LenC2= 31382 LenP2D= 68392. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 718 RedAO= T EigKep= 2.21D-05 NBF= 718 NBsUse= 718 1.00D-06 EigRej= -1.00D+00 NBFU= 718 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000360 0.000013 -0.000002 Ang= -0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 15581523. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1753. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2204 848. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1753. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 448 366. Error on total polarization charges = 0.01948 SCF Done: E(RMN15L) = -3398.05922554 A.U. after 10 cycles NFock= 10 Conv=0.98D-08 -V/T= 2.0030 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 100133 LenC2= 31382 LenP2D= 68392. 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 0.000025118 0.000066972 -0.000069935 2 16 0.000037920 -0.000018495 -0.000006504 3 16 -0.000061808 0.000037511 0.000001145 4 16 0.000118756 -0.000122873 0.000028609 5 6 0.000024613 0.000042061 -0.000006500 6 6 -0.000001472 -0.000002443 0.000026732 7 6 -0.000004479 -0.000009423 -0.000016474 8 15 -0.000054401 -0.000081259 -0.000008383 9 6 -0.000013564 -0.000018514 0.000011642 10 6 -0.000055611 -0.000003504 -0.000018199 11 6 0.000022532 -0.000029070 -0.000046931 12 6 -0.000008543 -0.000033282 -0.000042802 13 6 0.000014639 -0.000001619 -0.000033153 14 1 -0.000002049 0.000001351 -0.000005766 15 1 0.000001963 -0.000001482 0.000002245 16 1 0.000005732 -0.000002035 0.000007913 17 1 -0.000002693 0.000001080 0.000004234 18 1 -0.000002320 -0.000001704 -0.000001800 19 1 0.000001982 -0.000000760 0.000002670 20 1 0.000002545 0.000003286 -0.000002256 21 1 0.000001614 0.000002657 -0.000003295 22 1 -0.000000100 -0.000002048 0.000005256 23 1 -0.000004502 0.000016686 0.000002686 24 1 0.000012225 -0.000007526 -0.000000467 25 1 -0.000000972 -0.000007429 -0.000003744 26 1 -0.000005293 0.000004155 0.000003011 27 1 0.000006951 -0.000005577 0.000004304 28 25 -0.000058783 0.000173285 0.000165760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000173285 RMS 0.000039967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069488 RMS 0.000015503 Search for a local minimum. Step number 17 out of a maximum of 168 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 16 17 DE= -1.35D-06 DEPred=-5.56D-07 R= 2.42D+00 TightC=F SS= 1.41D+00 RLast= 1.13D-02 DXNew= 1.3163D+00 3.3756D-02 Trust test= 2.42D+00 RLast= 1.13D-02 DXMaxT set to 7.83D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00176 0.00478 0.00740 0.00929 0.00995 Eigenvalues --- 0.01179 0.02045 0.02713 0.02983 0.03324 Eigenvalues --- 0.03410 0.03534 0.03657 0.03762 0.04189 Eigenvalues --- 0.04499 0.04595 0.04726 0.04862 0.05048 Eigenvalues --- 0.05173 0.05311 0.05938 0.05962 0.06012 Eigenvalues --- 0.06056 0.06074 0.06136 0.06222 0.07252 Eigenvalues --- 0.08123 0.08395 0.09876 0.11604 0.11956 Eigenvalues --- 0.12845 0.13261 0.13955 0.14381 0.14999 Eigenvalues --- 0.15243 0.15905 0.15969 0.15979 0.15997 Eigenvalues --- 0.16000 0.16001 0.16011 0.16034 0.16396 Eigenvalues --- 0.17030 0.19079 0.19779 0.20550 0.24510 Eigenvalues --- 0.24630 0.24951 0.29370 0.31345 0.32638 Eigenvalues --- 0.33132 0.33437 0.33453 0.33490 0.33549 Eigenvalues --- 0.33594 0.33645 0.33710 0.33748 0.33788 Eigenvalues --- 0.34391 0.34840 0.34959 0.34990 0.35017 Eigenvalues --- 0.35043 0.35182 0.35785 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-1.37137891D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.90895 -0.83425 -0.07673 -0.04041 0.04244 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00092393 RMS(Int)= 0.00000205 Iteration 2 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000177 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.79715 -0.00004 0.00040 -0.00019 0.00022 3.79737 R2 4.23961 -0.00001 0.00084 -0.00042 0.00042 4.24003 R3 4.26700 0.00001 -0.00084 0.00024 -0.00061 4.26639 R4 3.79336 0.00007 -0.00015 0.00029 0.00015 3.79351 R5 4.23994 0.00005 -0.00023 0.00041 0.00018 4.24012 R6 3.45708 0.00000 -0.00006 0.00004 -0.00002 3.45706 R7 2.08372 -0.00000 0.00000 -0.00001 -0.00001 2.08371 R8 2.08104 -0.00000 -0.00002 0.00001 -0.00001 2.08103 R9 2.08132 0.00000 0.00001 0.00001 0.00003 2.08135 R10 3.44647 -0.00001 0.00010 -0.00005 0.00005 3.44652 R11 2.08275 -0.00000 0.00002 -0.00001 0.00000 2.08276 R12 2.08231 0.00000 0.00002 0.00000 0.00002 2.08233 R13 2.07988 -0.00000 -0.00005 0.00000 -0.00005 2.07983 R14 3.45131 0.00001 -0.00019 0.00007 -0.00012 3.45119 R15 2.08298 0.00000 -0.00001 0.00000 -0.00001 2.08297 R16 2.07998 0.00000 0.00001 0.00001 0.00001 2.08000 R17 2.08199 0.00000 -0.00002 0.00001 -0.00001 2.08197 R18 4.24392 0.00000 0.00078 -0.00017 0.00062 4.24454 R19 2.68931 -0.00001 -0.00003 -0.00002 -0.00005 2.68926 R20 2.68560 0.00001 0.00002 0.00003 0.00006 2.68565 R21 2.05399 0.00001 -0.00000 0.00003 0.00003 2.05402 R22 4.20767 0.00001 -0.00028 0.00008 -0.00019 4.20747 R23 2.70688 0.00003 -0.00003 0.00011 0.00009 2.70697 R24 2.05829 -0.00000 0.00003 -0.00001 0.00001 2.05831 R25 4.09233 -0.00003 -0.00001 -0.00032 -0.00033 4.09200 R26 2.70894 0.00000 0.00003 -0.00001 0.00002 2.70897 R27 2.05986 -0.00000 0.00002 -0.00001 0.00001 2.05987 R28 3.96415 -0.00005 -0.00006 -0.00045 -0.00051 3.96364 R29 2.71154 -0.00002 -0.00007 0.00002 -0.00005 2.71149 R30 2.05682 0.00000 -0.00003 0.00002 -0.00001 2.05680 R31 3.94989 -0.00001 -0.00015 -0.00013 -0.00028 3.94961 R32 2.05844 -0.00000 -0.00001 -0.00000 -0.00001 2.05843 R33 4.05987 0.00002 -0.00056 0.00036 -0.00019 4.05968 A1 1.64942 -0.00002 -0.00086 0.00005 -0.00081 1.64861 A2 1.79363 0.00002 0.00028 0.00015 0.00043 1.79406 A3 1.79742 0.00001 0.00026 -0.00003 0.00022 1.79764 A4 1.66996 -0.00005 -0.00042 -0.00045 -0.00087 1.66909 A5 1.93237 -0.00001 0.00020 -0.00015 0.00006 1.93243 A6 1.91899 0.00001 0.00028 -0.00001 0.00026 1.91925 A7 1.91435 0.00001 -0.00047 0.00021 -0.00027 1.91408 A8 1.90670 0.00000 -0.00001 -0.00000 -0.00002 1.90669 A9 1.90005 -0.00000 0.00002 -0.00003 -0.00001 1.90004 A10 1.89077 -0.00001 -0.00002 -0.00001 -0.00003 1.89074 A11 1.92901 -0.00000 -0.00018 0.00002 -0.00016 1.92884 A12 1.90084 0.00000 -0.00030 0.00011 -0.00019 1.90065 A13 1.92269 -0.00000 0.00049 -0.00012 0.00037 1.92306 A14 1.91346 -0.00000 -0.00008 0.00002 -0.00006 1.91340 A15 1.90751 0.00000 0.00003 -0.00001 0.00002 1.90753 A16 1.88989 -0.00000 0.00004 -0.00002 0.00002 1.88991 A17 1.92418 0.00001 0.00003 -0.00000 0.00003 1.92421 A18 1.92109 0.00001 -0.00025 0.00014 -0.00012 1.92098 A19 1.91911 -0.00001 0.00019 -0.00010 0.00009 1.91920 A20 1.90721 -0.00000 -0.00000 0.00000 0.00000 1.90721 A21 1.89904 -0.00000 0.00007 -0.00007 0.00001 1.89905 A22 1.89275 0.00000 -0.00004 0.00003 -0.00001 1.89274 A23 1.77343 0.00000 -0.00057 0.00017 -0.00040 1.77303 A24 1.77321 -0.00001 0.00057 -0.00027 0.00030 1.77351 A25 1.98894 0.00000 -0.00017 -0.00002 -0.00019 1.98875 A26 1.79262 0.00000 0.00008 0.00001 0.00009 1.79271 A27 2.06413 0.00000 -0.00021 0.00013 -0.00007 2.06405 A28 2.03019 -0.00000 0.00032 -0.00006 0.00026 2.03045 A29 1.87688 -0.00000 0.00005 -0.00005 -0.00000 1.87688 A30 2.20289 0.00000 -0.00007 0.00005 -0.00001 2.20288 A31 2.20183 -0.00000 0.00003 0.00000 0.00003 2.20186 A32 2.19547 0.00001 0.00025 0.00008 0.00033 2.19580 A33 1.89884 -0.00001 -0.00006 0.00003 -0.00003 1.89881 A34 2.19038 -0.00000 -0.00006 0.00004 -0.00002 2.19036 A35 2.19269 0.00001 0.00009 -0.00007 0.00003 2.19272 A36 2.13397 -0.00001 -0.00031 -0.00002 -0.00033 2.13363 A37 1.87514 -0.00000 0.00004 -0.00001 0.00003 1.87517 A38 2.20724 0.00000 0.00007 -0.00001 0.00006 2.20730 A39 2.20079 0.00000 -0.00011 0.00002 -0.00009 2.20071 A40 2.14625 -0.00001 0.00022 -0.00017 0.00005 2.14630 A41 1.87626 -0.00000 -0.00002 -0.00003 -0.00004 1.87622 A42 2.19996 0.00000 -0.00007 0.00002 -0.00005 2.19990 A43 2.20684 -0.00000 0.00010 0.00001 0.00010 2.20695 A44 2.12949 0.00000 0.00065 -0.00017 0.00048 2.12997 A45 1.89703 0.00001 -0.00002 0.00007 0.00004 1.89707 A46 2.18919 -0.00000 -0.00007 -0.00003 -0.00010 2.18909 A47 2.19602 -0.00001 0.00011 -0.00004 0.00007 2.19609 A48 2.12497 0.00001 0.00013 0.00008 0.00021 2.12518 A49 1.55916 0.00002 0.00027 0.00020 0.00047 1.55963 A50 1.61248 -0.00001 -0.00046 -0.00015 -0.00061 1.61186 A51 1.87751 -0.00001 0.00025 -0.00008 0.00018 1.87769 A52 2.52045 -0.00001 0.00057 -0.00002 0.00056 2.52100 A53 2.67884 -0.00004 -0.00141 -0.00032 -0.00172 2.67712 A54 1.98023 -0.00004 -0.00145 -0.00037 -0.00182 1.97841 A55 1.60928 -0.00002 -0.00081 -0.00019 -0.00100 1.60829 A56 1.53817 -0.00004 0.00017 -0.00033 -0.00016 1.53801 A57 1.81133 0.00003 0.00103 0.00017 0.00120 1.81253 A58 1.61459 0.00002 0.00140 0.00015 0.00155 1.61614 A59 2.04141 0.00001 0.00127 0.00014 0.00141 2.04282 A60 2.73088 0.00002 0.00139 0.00021 0.00161 2.73249 A61 2.43461 0.00003 0.00078 0.00014 0.00092 2.43553 A62 2.73346 0.00002 -0.00053 0.00024 -0.00029 2.73317 A63 2.15003 0.00002 -0.00016 0.00016 -0.00001 2.15003 A64 1.60282 0.00001 -0.00049 0.00014 -0.00035 1.60247 A65 1.68090 0.00002 -0.00083 0.00021 -0.00062 1.68028 A66 2.30703 0.00001 -0.00084 0.00021 -0.00063 2.30640 A67 1.13214 0.00001 0.00002 0.00009 0.00010 1.13225 A68 1.13360 0.00000 0.00005 0.00005 0.00009 1.13369 A69 1.14720 0.00001 0.00004 0.00009 0.00014 1.14734 A70 1.12150 0.00000 0.00011 -0.00003 0.00008 1.12158 A71 1.15205 0.00000 0.00009 0.00000 0.00009 1.15213 D1 -0.76538 0.00000 -0.00021 0.00058 0.00037 -0.76502 D2 1.16806 0.00003 0.00026 -0.00009 0.00016 1.16822 D3 2.70572 -0.00001 0.00044 -0.00041 0.00003 2.70575 D4 -0.65151 -0.00001 -0.00093 -0.00033 -0.00126 -0.65277 D5 -0.46174 -0.00003 -0.00256 -0.00063 -0.00320 -0.46493 D6 -1.85066 -0.00002 -0.00212 -0.00050 -0.00261 -1.85327 D7 -1.86825 0.00000 -0.00082 -0.00028 -0.00110 -1.86935 D8 -1.26681 0.00000 -0.00052 -0.00023 -0.00075 -1.26756 D9 0.04651 -0.00001 0.00044 -0.00086 -0.00043 0.04608 D10 0.69641 0.00000 -0.00017 0.00052 0.00036 0.69677 D11 -1.14281 -0.00001 -0.00020 -0.00032 -0.00052 -1.14333 D12 -2.75569 0.00000 0.00028 -0.00017 0.00010 -2.75558 D13 0.74112 -0.00002 0.00020 -0.00034 -0.00014 0.74099 D14 1.37820 -0.00002 0.00045 -0.00032 0.00013 1.37833 D15 1.93736 0.00000 0.00077 -0.00016 0.00061 1.93797 D16 1.75492 0.00003 0.00138 -0.00003 0.00135 1.75627 D17 0.47363 -0.00002 -0.00109 -0.00038 -0.00147 0.47216 D18 0.99643 -0.00000 -0.00094 0.00019 -0.00075 0.99568 D19 -0.84927 -0.00000 -0.00102 0.00020 -0.00082 -0.85009 D20 -3.04680 0.00000 -0.00172 0.00047 -0.00125 -3.04805 D21 3.10497 -0.00000 -0.00065 0.00008 -0.00056 3.10440 D22 1.25927 -0.00000 -0.00073 0.00009 -0.00063 1.25863 D23 -0.93827 0.00000 -0.00143 0.00037 -0.00106 -0.93933 D24 -1.10078 0.00000 -0.00079 0.00019 -0.00060 -1.10138 D25 -2.94648 -0.00000 -0.00087 0.00020 -0.00067 -2.94715 D26 1.13917 0.00001 -0.00157 0.00047 -0.00109 1.13807 D27 -0.82291 0.00001 -0.00059 0.00042 -0.00017 -0.82308 D28 1.00752 -0.00000 -0.00013 0.00019 0.00006 1.00758 D29 -3.01382 0.00000 0.00022 0.00022 0.00044 -3.01338 D30 1.28015 0.00001 -0.00099 0.00052 -0.00047 1.27968 D31 3.11057 -0.00000 -0.00052 0.00029 -0.00023 3.11034 D32 -0.91077 0.00000 -0.00017 0.00032 0.00015 -0.91062 D33 -2.93269 0.00001 -0.00083 0.00050 -0.00034 -2.93302 D34 -1.10226 -0.00000 -0.00037 0.00026 -0.00010 -1.10236 D35 1.15958 0.00000 -0.00001 0.00029 0.00028 1.15986 D36 0.94136 -0.00000 -0.00038 0.00018 -0.00020 0.94116 D37 -0.88924 -0.00000 0.00004 0.00007 0.00011 -0.88913 D38 3.11137 -0.00001 0.00001 -0.00008 -0.00007 3.11131 D39 3.04660 0.00000 -0.00052 0.00027 -0.00026 3.04634 D40 1.21600 0.00000 -0.00011 0.00016 0.00005 1.21605 D41 -1.06657 -0.00000 -0.00013 0.00001 -0.00012 -1.06669 D42 -1.15247 0.00000 -0.00061 0.00032 -0.00029 -1.15276 D43 -2.98307 0.00000 -0.00019 0.00021 0.00002 -2.98305 D44 1.01754 -0.00000 -0.00022 0.00007 -0.00015 1.01739 D45 -2.42699 -0.00004 -0.00116 -0.00056 -0.00172 -2.42871 D46 -0.86920 -0.00002 -0.00086 -0.00037 -0.00124 -0.87044 D47 1.25439 -0.00001 0.00183 -0.00046 0.00138 1.25576 D48 0.73259 -0.00003 0.00092 -0.00041 0.00051 0.73310 D49 1.17156 -0.00001 0.00042 -0.00024 0.00018 1.17174 D50 1.86791 -0.00000 0.00045 -0.00019 0.00026 1.86817 D51 2.19552 0.00000 0.00046 -0.00020 0.00027 2.19579 D52 -0.34530 -0.00004 -0.00227 -0.00023 -0.00250 -0.34780 D53 1.21248 -0.00002 -0.00197 -0.00004 -0.00201 1.21046 D54 -2.94712 -0.00001 0.00072 -0.00012 0.00060 -2.94652 D55 2.81427 -0.00002 -0.00019 -0.00008 -0.00027 2.81400 D56 -3.02994 -0.00000 -0.00069 0.00009 -0.00060 -3.03054 D57 -2.33359 0.00001 -0.00066 0.00015 -0.00051 -2.33411 D58 -2.00598 0.00001 -0.00065 0.00014 -0.00051 -2.00649 D59 1.80149 -0.00003 -0.00204 -0.00014 -0.00218 1.79931 D60 -2.92391 -0.00001 -0.00175 0.00005 -0.00170 -2.92561 D61 -0.80032 -0.00000 0.00095 -0.00003 0.00092 -0.79940 D62 -1.32212 -0.00001 0.00004 0.00001 0.00005 -1.32207 D63 -0.88315 0.00000 -0.00046 0.00018 -0.00028 -0.88343 D64 -0.18680 0.00001 -0.00043 0.00024 -0.00020 -0.18700 D65 0.14081 0.00001 -0.00042 0.00023 -0.00019 0.14062 D66 0.03000 0.00000 0.00009 -0.00013 -0.00003 0.02997 D67 -3.05973 0.00000 0.00060 -0.00014 0.00045 -3.05927 D68 3.11405 0.00000 0.00031 -0.00003 0.00028 3.11433 D69 0.02432 0.00001 0.00082 -0.00005 0.00076 0.02509 D70 -0.03394 0.00000 -0.00019 0.00019 0.00000 -0.03394 D71 3.06317 -0.00000 0.00018 -0.00004 0.00015 3.06331 D72 -3.11804 -0.00000 -0.00041 0.00010 -0.00031 -3.11835 D73 -0.02093 -0.00000 -0.00003 -0.00013 -0.00016 -0.02109 D74 0.86533 0.00003 0.00173 0.00031 0.00205 0.86737 D75 -0.77063 -0.00000 0.00103 0.00006 0.00109 -0.76954 D76 -2.84509 -0.00000 -0.00152 0.00021 -0.00131 -2.84640 D77 -2.75363 -0.00001 0.00005 -0.00003 0.00001 -2.75361 D78 2.75438 -0.00001 0.00003 -0.00007 -0.00004 2.75434 D79 -0.01460 -0.00000 0.00004 0.00001 0.00005 -0.01455 D80 3.12202 0.00000 -0.00019 0.00012 -0.00007 3.12196 D81 3.07504 -0.00000 -0.00047 0.00003 -0.00044 3.07460 D82 -0.07152 -0.00000 -0.00070 0.00014 -0.00056 -0.07208 D83 1.82992 0.00005 0.00250 0.00060 0.00310 1.83302 D84 0.21790 -0.00002 0.00002 0.00005 0.00007 0.21797 D85 -1.34255 0.00001 -0.00109 0.00034 -0.00075 -1.34330 D86 -2.76187 -0.00001 -0.00012 0.00008 -0.00004 -2.76192 D87 2.75674 0.00000 -0.00015 0.00012 -0.00003 2.75671 D88 -0.00634 0.00000 -0.00016 0.00011 -0.00005 -0.00639 D89 -3.13209 0.00000 -0.00079 0.00025 -0.00054 -3.13263 D90 3.14019 -0.00000 0.00007 -0.00000 0.00007 3.14026 D91 0.01445 -0.00000 -0.00057 0.00014 -0.00042 0.01403 D92 -2.12965 0.00002 0.00200 0.00023 0.00222 -2.12743 D93 1.14987 -0.00003 -0.00058 -0.00022 -0.00080 1.14908 D94 -0.40060 0.00001 -0.00055 0.00007 -0.00047 -0.40108 D95 2.77727 0.00000 0.00012 -0.00005 0.00007 2.77734 D96 -2.77682 -0.00000 0.00018 -0.00009 0.00009 -2.77673 D97 0.02502 -0.00000 0.00022 -0.00019 0.00003 0.02504 D98 -3.07188 -0.00000 -0.00016 0.00004 -0.00011 -3.07199 D99 -3.13250 -0.00000 0.00085 -0.00033 0.00052 -3.13198 D100 0.05379 -0.00000 0.00048 -0.00010 0.00038 0.05417 D101 -1.04427 0.00001 0.00075 0.00010 0.00086 -1.04341 D102 2.36366 -0.00004 -0.00114 -0.00026 -0.00140 2.36225 D103 0.62034 -0.00000 -0.00034 -0.00002 -0.00036 0.61997 D104 -2.77625 0.00000 -0.00014 0.00003 -0.00011 -2.77636 D105 2.77862 0.00001 -0.00015 0.00004 -0.00010 2.77851 D106 -0.10252 0.00002 0.00159 0.00023 0.00182 -0.10070 D107 -1.70047 0.00001 0.00207 0.00014 0.00220 -1.69826 D108 1.55957 -0.00002 0.00012 -0.00012 0.00000 1.55957 D109 -2.75963 0.00001 0.00010 0.00005 0.00015 -2.75948 D110 2.76635 -0.00001 0.00014 -0.00006 0.00007 2.76642 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.004098 0.001800 NO RMS Displacement 0.000924 0.001200 YES Predicted change in Energy=-6.835111D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.936232 -0.812540 -1.492423 2 16 0 -2.772600 -0.337783 -0.828818 3 16 0 -2.547619 -0.484994 1.412792 4 16 0 -0.603700 -0.929861 1.643186 5 6 0 2.777733 -1.131342 1.522184 6 6 0 1.842935 -2.499332 -0.773051 7 6 0 3.376052 -0.112036 -1.052762 8 15 0 1.986683 -0.811906 -0.096114 9 6 0 -1.066015 2.300172 0.325299 10 6 0 -0.037454 2.188982 1.302486 11 6 0 1.228441 2.126353 0.634993 12 6 0 0.973925 2.180251 -0.774726 13 6 0 -0.447115 2.266623 -0.953610 14 1 0 3.731325 -1.669179 1.390899 15 1 0 2.966540 -0.179510 2.042838 16 1 0 2.107904 -1.741688 2.148198 17 1 0 2.793414 -3.044822 -0.655751 18 1 0 1.041624 -3.032193 -0.236217 19 1 0 1.576099 -2.458989 -1.840053 20 1 0 4.241542 -0.793961 -1.022961 21 1 0 3.072901 0.044778 -2.099195 22 1 0 3.674366 0.859307 -0.626949 23 1 0 -2.134538 2.343695 0.519715 24 1 0 -0.192413 2.110661 2.377767 25 1 0 2.207758 2.055888 1.108441 26 1 0 -0.970981 2.261716 -1.908626 27 1 0 1.723938 2.145738 -1.562719 28 25 0 0.129743 0.445506 0.029198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.009481 0.000000 3 S 3.338282 2.257676 0.000000 4 S 3.155374 3.341479 2.007438 0.000000 5 C 4.794062 6.079732 5.365548 3.389590 0.000000 6 C 3.329644 5.096917 5.302115 3.779876 2.830786 7 C 4.390877 6.156869 6.427124 4.876002 2.833252 8 P 3.239308 4.838639 4.789944 3.122365 1.829395 9 C 3.606929 3.347122 3.336906 3.519045 5.289822 10 C 4.198625 4.290457 3.669229 3.188086 4.358680 11 C 4.224784 4.921691 4.656472 3.703193 3.714834 12 C 3.622235 4.514407 4.928492 4.243583 4.415447 13 C 3.163985 3.493763 4.193252 4.121331 5.298619 14 H 5.552788 7.000056 6.389672 4.404847 1.102652 15 H 5.303813 6.419438 5.558438 3.670063 1.101232 16 H 4.835721 5.886670 4.877908 2.875221 1.101402 17 H 4.426439 6.191811 6.273613 4.615035 2.899147 18 H 3.227510 4.707369 4.700012 3.264819 3.117577 19 H 3.023814 4.943005 5.610945 4.384371 3.809358 20 H 5.199046 7.031641 7.219491 5.532013 2.955389 21 H 4.144432 5.994171 6.648680 5.335984 3.819001 22 H 4.980134 6.560270 6.684368 5.162991 3.063561 23 H 3.930198 3.068548 2.994946 3.784418 6.100101 24 H 4.906806 4.788990 3.635326 3.154923 4.479327 25 H 4.987690 5.855476 5.400215 4.135813 3.264122 26 H 3.102496 3.342037 4.589337 4.789198 6.110331 27 H 3.979052 5.188963 5.832719 5.015479 4.622377 28 Mn 2.243727 3.126232 3.154113 2.243775 3.424516 6 7 8 9 10 6 C 0.000000 7 C 2.850942 0.000000 8 P 1.823819 1.826291 0.000000 9 C 5.718707 5.239252 4.379679 0.000000 10 C 5.461136 4.742773 3.880534 1.423094 0.000000 11 C 4.874131 3.531449 3.121349 2.321778 1.432466 12 C 4.759589 3.331981 3.230975 2.320730 2.310363 13 C 5.290677 4.503827 4.016966 1.421186 2.294302 14 H 2.989624 2.919313 2.447427 6.317097 5.394155 15 H 3.817499 3.123298 2.436219 5.035898 3.896390 16 H 3.029510 3.809214 2.432309 5.452830 4.557187 17 H 1.102147 3.016341 2.439246 6.665329 6.264280 18 H 1.101921 3.826698 2.417114 5.761212 5.549116 19 H 1.100601 3.060693 2.433677 5.858253 5.838042 20 H 2.953653 1.102262 2.437981 6.289803 5.710994 21 H 3.121534 1.100688 2.434360 5.300528 5.083636 22 H 3.828308 1.101733 2.433724 5.045203 4.389574 23 H 6.398941 6.234573 5.227000 1.086938 2.243754 24 H 5.943259 5.426127 4.405672 2.238687 1.089208 25 H 4.941978 3.276523 3.118345 3.374992 2.257508 26 H 5.645815 5.026320 4.634666 2.236276 3.344847 27 H 4.713217 2.843779 3.311740 3.372284 3.363595 28 Mn 3.500100 3.466989 2.246112 2.226499 2.165393 11 12 13 14 15 11 C 0.000000 12 C 1.433524 0.000000 13 C 2.313185 1.434857 0.000000 14 H 4.608892 5.206851 6.200534 0.000000 15 H 3.212479 4.180629 5.159003 1.796951 0.000000 16 H 4.245584 5.021056 5.675904 1.792834 1.785709 17 H 5.554837 5.534084 6.229060 2.638341 3.939843 18 H 5.234931 5.240625 5.550535 3.426340 4.127614 19 H 5.222268 4.797925 5.216376 3.963313 4.712345 20 H 4.511742 4.425480 5.599597 2.617833 3.376729 21 H 3.900099 3.274166 4.317346 3.943593 4.149464 22 H 3.029926 3.009836 4.367362 3.235459 2.950918 23 H 3.371967 3.371177 2.241433 7.160340 5.891305 24 H 2.248629 3.362053 3.344738 5.536859 3.916126 25 H 1.090037 2.254802 3.368207 4.034497 2.538869 26 H 3.365379 2.252781 1.089272 6.960637 6.089148 27 H 2.252961 1.088413 2.258119 5.225615 4.466641 28 Mn 2.097469 2.090043 2.148288 4.392894 3.534518 16 17 18 19 20 16 H 0.000000 17 H 3.167051 0.000000 18 H 2.913382 1.801371 0.000000 19 H 4.086990 1.796560 1.785082 0.000000 20 H 3.937874 2.701535 3.983482 3.247236 0.000000 21 H 4.707762 3.421589 4.130923 2.928552 1.796520 22 H 4.113443 4.002390 4.714634 4.109189 1.792152 23 H 6.110697 7.396117 6.289643 6.511766 7.271803 24 H 4.492744 6.685536 5.899551 6.465241 6.297756 25 H 3.938610 5.428868 5.390412 5.429247 4.098876 26 H 6.478008 6.625685 5.905336 5.364454 6.106713 27 H 5.387988 5.376642 5.388518 4.615439 3.907876 28 Mn 3.631405 4.443724 3.605046 3.744614 4.421561 21 22 23 24 25 21 H 0.000000 22 H 1.786820 0.000000 23 H 6.265870 6.104229 0.000000 24 H 5.913825 5.054323 2.697872 0.000000 25 H 3.883550 2.567941 4.391466 2.715697 0.000000 26 H 4.615637 5.018834 2.693960 4.359145 4.387418 27 H 2.553730 2.516891 4.389027 4.381902 2.716110 28 Mn 3.654151 3.628514 2.995112 2.896947 2.841874 26 27 28 26 H 0.000000 27 H 2.719501 0.000000 28 Mn 2.874956 2.822489 0.000000 Stoichiometry C8H14MnPS4 Framework group C1[X(C8H14MnPS4)] Deg. of freedom 78 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 -0.730197 -0.879602 -1.642581 2 16 0 -2.650400 -0.653431 -1.095152 3 16 0 -2.554407 -0.838301 1.152893 4 16 0 -0.589283 -1.048123 1.505136 5 6 0 2.791657 -0.829857 1.609664 6 6 0 2.184656 -2.233520 -0.772484 7 6 0 3.424012 0.330954 -0.896321 8 15 0 2.073436 -0.562004 -0.051391 9 6 0 -1.363234 2.138485 0.228342 10 6 0 -0.394240 2.125328 1.270490 11 6 0 0.910145 2.238171 0.689279 12 6 0 0.742670 2.302204 -0.732988 13 6 0 -0.663507 2.218971 -1.006031 14 1 0 3.811187 -1.242601 1.531931 15 1 0 2.826597 0.122095 2.162186 16 1 0 2.163789 -1.535996 2.175559 17 1 0 3.185968 -2.661603 -0.602637 18 1 0 1.422744 -2.876270 -0.302810 19 1 0 1.984490 -2.194598 -1.854030 20 1 0 4.363794 -0.240301 -0.822441 21 1 0 3.172080 0.480356 -1.957322 22 1 0 3.571091 1.318496 -0.430549 23 1 0 -2.439205 2.044901 0.350663 24 1 0 -0.607522 1.996775 2.330849 25 1 0 1.857917 2.274303 1.226495 26 1 0 -1.119790 2.178175 -1.994290 27 1 0 1.540567 2.383263 -1.468810 28 25 0 0.070416 0.453999 -0.025535 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5655511 0.3619347 0.3242371 Standard basis: def2TZVPP (5D, 7F) There are 818 symmetry adapted cartesian basis functions of A symmetry. There are 718 symmetry adapted basis functions of A symmetry. 718 basis functions, 1121 primitive gaussians, 818 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2172.8413248193 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 28. 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= 33930 NPrTT= 100133 LenC2= 31382 LenP2D= 68390. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 718 RedAO= T EigKep= 2.21D-05 NBF= 718 NBsUse= 718 1.00D-06 EigRej= -1.00D+00 NBFU= 718 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000289 -0.000028 -0.000070 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 15554187. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 850. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1394 888. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 850. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1439 128. Error on total polarization charges = 0.01948 SCF Done: E(RMN15L) = -3398.05922647 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0030 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 100133 LenC2= 31382 LenP2D= 68390. 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 -0.000021843 0.000085733 0.000002243 2 16 0.000060500 -0.000030653 -0.000050587 3 16 -0.000070025 0.000034801 0.000029620 4 16 0.000097660 -0.000111939 0.000053696 5 6 0.000020627 0.000055081 0.000005122 6 6 -0.000001414 -0.000002677 0.000031683 7 6 0.000000739 -0.000000403 -0.000021447 8 15 -0.000115437 -0.000119168 0.000015455 9 6 -0.000013241 0.000009229 0.000016335 10 6 -0.000064088 -0.000053789 -0.000011710 11 6 0.000005992 -0.000020159 -0.000046808 12 6 -0.000016241 0.000019766 -0.000019043 13 6 -0.000003575 0.000026613 -0.000024137 14 1 0.000001039 0.000003488 -0.000011341 15 1 -0.000001832 0.000000383 -0.000001965 16 1 0.000015055 -0.000003155 0.000009032 17 1 -0.000003268 0.000001228 0.000002010 18 1 -0.000002300 -0.000001218 -0.000011042 19 1 0.000004749 0.000008632 -0.000003103 20 1 0.000001164 -0.000000339 -0.000000391 21 1 0.000006249 0.000003227 -0.000001082 22 1 0.000001378 -0.000001801 0.000008168 23 1 -0.000001739 0.000001588 -0.000002008 24 1 0.000016537 0.000006973 0.000000938 25 1 -0.000003265 -0.000009891 0.000002982 26 1 0.000001542 0.000000844 -0.000003543 27 1 -0.000004293 -0.000021304 -0.000005761 28 25 0.000089331 0.000118910 0.000036683 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119168 RMS 0.000037410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077388 RMS 0.000016108 Search for a local minimum. Step number 18 out of a maximum of 168 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 16 17 18 DE= -9.32D-07 DEPred=-6.84D-07 R= 1.36D+00 Trust test= 1.36D+00 RLast= 1.09D-02 DXMaxT set to 7.83D-01 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00176 0.00483 0.00670 0.00930 0.00961 Eigenvalues --- 0.01049 0.02028 0.02374 0.02973 0.03257 Eigenvalues --- 0.03400 0.03527 0.03654 0.03786 0.04081 Eigenvalues --- 0.04482 0.04595 0.04715 0.04867 0.05046 Eigenvalues --- 0.05145 0.05283 0.05934 0.05952 0.06018 Eigenvalues --- 0.06064 0.06071 0.06144 0.06224 0.07130 Eigenvalues --- 0.08035 0.08377 0.09747 0.11646 0.11967 Eigenvalues --- 0.12556 0.12903 0.13959 0.14370 0.14965 Eigenvalues --- 0.15361 0.15893 0.15967 0.15976 0.15997 Eigenvalues --- 0.16000 0.16001 0.16010 0.16035 0.16325 Eigenvalues --- 0.17382 0.19076 0.19775 0.20646 0.24514 Eigenvalues --- 0.24633 0.24948 0.29337 0.31341 0.32574 Eigenvalues --- 0.33011 0.33438 0.33452 0.33490 0.33549 Eigenvalues --- 0.33596 0.33645 0.33708 0.33759 0.33788 Eigenvalues --- 0.34615 0.34840 0.34920 0.34972 0.35010 Eigenvalues --- 0.35034 0.35127 0.35775 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-8.02106425D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.33588 -1.79323 0.27495 0.18240 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00106378 RMS(Int)= 0.00000109 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.79737 -0.00007 0.00007 -0.00015 -0.00008 3.79729 R2 4.24003 -0.00004 0.00013 -0.00034 -0.00022 4.23981 R3 4.26639 0.00004 -0.00014 0.00012 -0.00002 4.26637 R4 3.79351 0.00008 0.00034 0.00009 0.00043 3.79394 R5 4.24012 0.00007 0.00038 0.00056 0.00094 4.24106 R6 3.45706 0.00001 0.00000 0.00003 0.00003 3.45709 R7 2.08371 -0.00000 -0.00001 0.00002 0.00000 2.08371 R8 2.08103 -0.00000 -0.00001 -0.00001 -0.00002 2.08101 R9 2.08135 -0.00000 0.00003 -0.00002 0.00001 2.08136 R10 3.44652 -0.00001 -0.00003 -0.00003 -0.00006 3.44646 R11 2.08276 -0.00000 -0.00001 -0.00000 -0.00001 2.08275 R12 2.08233 -0.00000 0.00001 -0.00002 -0.00001 2.08232 R13 2.07983 0.00000 -0.00004 0.00002 -0.00002 2.07981 R14 3.45119 0.00002 -0.00003 0.00005 0.00002 3.45121 R15 2.08297 0.00000 -0.00001 0.00001 0.00000 2.08297 R16 2.08000 -0.00000 0.00002 -0.00002 -0.00000 2.08000 R17 2.08197 0.00000 0.00001 0.00001 0.00002 2.08199 R18 4.24454 -0.00003 0.00043 -0.00020 0.00022 4.24476 R19 2.68926 -0.00001 -0.00005 -0.00001 -0.00006 2.68920 R20 2.68565 -0.00000 0.00008 -0.00002 0.00006 2.68571 R21 2.05402 0.00000 0.00003 -0.00003 0.00000 2.05402 R22 4.20747 0.00002 -0.00026 0.00023 -0.00003 4.20745 R23 2.70697 0.00003 0.00013 0.00001 0.00014 2.70711 R24 2.05831 -0.00000 0.00000 0.00000 0.00001 2.05831 R25 4.09200 -0.00004 -0.00035 -0.00040 -0.00075 4.09125 R26 2.70897 0.00000 0.00000 0.00001 0.00001 2.70898 R27 2.05987 -0.00000 -0.00000 0.00001 0.00000 2.05987 R28 3.96364 -0.00005 -0.00063 -0.00020 -0.00083 3.96281 R29 2.71149 -0.00002 0.00001 -0.00003 -0.00003 2.71146 R30 2.05680 0.00000 0.00000 -0.00001 -0.00000 2.05680 R31 3.94961 0.00000 -0.00046 0.00018 -0.00029 3.94932 R32 2.05843 0.00000 -0.00001 0.00002 0.00000 2.05843 R33 4.05968 0.00004 -0.00025 0.00028 0.00002 4.05970 A1 1.64861 0.00000 -0.00067 0.00012 -0.00055 1.64806 A2 1.79406 0.00001 0.00044 0.00004 0.00047 1.79453 A3 1.79764 -0.00001 0.00016 -0.00002 0.00014 1.79778 A4 1.66909 -0.00004 -0.00085 -0.00006 -0.00091 1.66819 A5 1.93243 -0.00002 -0.00008 -0.00009 -0.00017 1.93226 A6 1.91925 -0.00000 0.00018 -0.00006 0.00012 1.91938 A7 1.91408 0.00003 -0.00001 0.00015 0.00014 1.91422 A8 1.90669 0.00001 -0.00001 -0.00001 -0.00002 1.90667 A9 1.90004 -0.00000 -0.00004 -0.00000 -0.00005 1.89999 A10 1.89074 -0.00001 -0.00004 0.00002 -0.00002 1.89072 A11 1.92884 -0.00000 -0.00016 0.00002 -0.00014 1.92871 A12 1.90065 0.00001 -0.00005 0.00012 0.00007 1.90072 A13 1.92306 -0.00002 0.00021 -0.00016 0.00005 1.92311 A14 1.91340 -0.00000 -0.00004 0.00005 0.00001 1.91341 A15 1.90753 0.00000 0.00002 -0.00003 -0.00000 1.90752 A16 1.88991 0.00000 0.00001 0.00000 0.00002 1.88993 A17 1.92421 -0.00000 0.00017 -0.00007 0.00010 1.92431 A18 1.92098 0.00002 0.00000 0.00009 0.00009 1.92107 A19 1.91920 -0.00001 -0.00013 -0.00002 -0.00016 1.91905 A20 1.90721 -0.00000 0.00003 -0.00000 0.00002 1.90723 A21 1.89905 0.00000 -0.00004 -0.00001 -0.00006 1.89899 A22 1.89274 0.00000 -0.00002 0.00002 -0.00001 1.89273 A23 1.77303 0.00001 -0.00015 0.00016 0.00002 1.77305 A24 1.77351 -0.00002 -0.00001 -0.00016 -0.00017 1.77334 A25 1.98875 -0.00000 -0.00005 -0.00008 -0.00012 1.98862 A26 1.79271 -0.00000 0.00016 -0.00007 0.00010 1.79281 A27 2.06405 0.00000 0.00011 0.00012 0.00023 2.06429 A28 2.03045 0.00000 -0.00008 0.00000 -0.00008 2.03037 A29 1.87688 0.00000 -0.00002 0.00003 0.00001 1.87689 A30 2.20288 0.00000 0.00002 0.00001 0.00002 2.20290 A31 2.20186 -0.00000 0.00003 -0.00005 -0.00003 2.20184 A32 2.19580 0.00001 0.00044 -0.00008 0.00037 2.19617 A33 1.89881 -0.00001 -0.00001 -0.00004 -0.00004 1.89877 A34 2.19036 0.00000 0.00004 0.00007 0.00011 2.19046 A35 2.19272 0.00001 -0.00006 -0.00001 -0.00007 2.19264 A36 2.13363 -0.00001 -0.00027 0.00005 -0.00022 2.13341 A37 1.87517 -0.00000 0.00002 0.00000 0.00003 1.87519 A38 2.20730 0.00000 0.00003 -0.00004 -0.00001 2.20730 A39 2.20071 0.00000 -0.00006 0.00004 -0.00002 2.20069 A40 2.14630 -0.00002 -0.00007 -0.00005 -0.00012 2.14618 A41 1.87622 0.00000 -0.00004 0.00001 -0.00004 1.87618 A42 2.19990 0.00000 -0.00009 0.00007 -0.00002 2.19988 A43 2.20695 -0.00001 0.00014 -0.00008 0.00006 2.20700 A44 2.12997 -0.00000 0.00017 -0.00013 0.00005 2.13001 A45 1.89707 0.00001 0.00005 -0.00001 0.00004 1.89711 A46 2.18909 -0.00000 -0.00009 0.00004 -0.00004 2.18904 A47 2.19609 -0.00000 0.00004 -0.00003 0.00001 2.19610 A48 2.12518 0.00001 0.00021 -0.00001 0.00021 2.12539 A49 1.55963 0.00002 0.00058 -0.00000 0.00058 1.56021 A50 1.61186 -0.00001 -0.00062 0.00000 -0.00062 1.61124 A51 1.87769 -0.00001 0.00028 -0.00008 0.00020 1.87788 A52 2.52100 -0.00001 0.00059 -0.00008 0.00051 2.52152 A53 2.67712 -0.00002 -0.00130 -0.00016 -0.00146 2.67566 A54 1.97841 -0.00003 -0.00142 -0.00016 -0.00158 1.97683 A55 1.60829 -0.00002 -0.00069 -0.00013 -0.00081 1.60747 A56 1.53801 -0.00004 -0.00063 -0.00010 -0.00074 1.53727 A57 1.81253 0.00002 0.00074 0.00014 0.00088 1.81341 A58 1.61614 0.00001 0.00094 0.00009 0.00104 1.61717 A59 2.04282 0.00001 0.00085 0.00016 0.00101 2.04383 A60 2.73249 0.00002 0.00104 0.00016 0.00120 2.73369 A61 2.43553 0.00002 0.00060 0.00006 0.00066 2.43619 A62 2.73317 0.00003 0.00010 0.00004 0.00014 2.73332 A63 2.15003 0.00003 -0.00001 0.00007 0.00007 2.15009 A64 1.60247 0.00002 -0.00006 0.00007 0.00001 1.60248 A65 1.68028 0.00003 0.00002 0.00011 0.00013 1.68041 A66 2.30640 0.00002 0.00011 0.00005 0.00016 2.30656 A67 1.13225 0.00001 0.00015 -0.00003 0.00012 1.13237 A68 1.13369 -0.00001 0.00016 -0.00008 0.00007 1.13376 A69 1.14734 0.00001 0.00017 0.00004 0.00022 1.14755 A70 1.12158 -0.00000 0.00009 0.00003 0.00012 1.12170 A71 1.15213 -0.00000 0.00012 -0.00002 0.00010 1.15224 D1 -0.76502 0.00000 0.00044 0.00002 0.00045 -0.76456 D2 1.16822 0.00002 0.00010 -0.00006 0.00004 1.16827 D3 2.70575 -0.00002 -0.00050 -0.00016 -0.00066 2.70508 D4 -0.65277 -0.00001 -0.00089 -0.00020 -0.00109 -0.65386 D5 -0.46493 -0.00002 -0.00239 -0.00021 -0.00260 -0.46753 D6 -1.85327 -0.00001 -0.00235 -0.00005 -0.00240 -1.85567 D7 -1.86935 0.00001 -0.00090 -0.00005 -0.00095 -1.87030 D8 -1.26756 -0.00000 -0.00051 -0.00012 -0.00063 -1.26818 D9 0.04608 -0.00002 -0.00048 -0.00014 -0.00062 0.04546 D10 0.69677 0.00000 0.00026 -0.00001 0.00025 0.69702 D11 -1.14333 -0.00000 -0.00043 0.00003 -0.00040 -1.14373 D12 -2.75558 0.00001 0.00021 0.00002 0.00022 -2.75536 D13 0.74099 -0.00001 0.00006 -0.00005 0.00001 0.74099 D14 1.37833 -0.00002 0.00024 -0.00005 0.00019 1.37852 D15 1.93797 0.00000 0.00061 -0.00000 0.00061 1.93858 D16 1.75627 0.00001 0.00120 -0.00009 0.00110 1.75737 D17 0.47216 -0.00001 -0.00078 -0.00018 -0.00095 0.47120 D18 0.99568 0.00000 -0.00043 0.00025 -0.00018 0.99550 D19 -0.85009 0.00000 -0.00056 0.00032 -0.00024 -0.85033 D20 -3.04805 0.00001 -0.00042 0.00047 0.00005 -3.04800 D21 3.10440 -0.00001 -0.00037 0.00014 -0.00023 3.10417 D22 1.25863 -0.00000 -0.00050 0.00021 -0.00029 1.25834 D23 -0.93933 0.00000 -0.00037 0.00036 -0.00000 -0.93933 D24 -1.10138 -0.00000 -0.00032 0.00022 -0.00010 -1.10148 D25 -2.94715 0.00000 -0.00045 0.00029 -0.00016 -2.94731 D26 1.13807 0.00001 -0.00032 0.00044 0.00013 1.13820 D27 -0.82308 0.00001 0.00044 0.00041 0.00086 -0.82222 D28 1.00758 -0.00001 0.00044 0.00027 0.00071 1.00829 D29 -3.01338 -0.00000 0.00055 0.00031 0.00086 -3.01252 D30 1.27968 0.00001 0.00027 0.00056 0.00083 1.28051 D31 3.11034 0.00000 0.00026 0.00042 0.00068 3.11102 D32 -0.91062 0.00001 0.00037 0.00046 0.00083 -0.90979 D33 -2.93302 0.00001 0.00038 0.00054 0.00092 -2.93210 D34 -1.10236 -0.00000 0.00038 0.00040 0.00077 -1.10159 D35 1.15986 0.00000 0.00049 0.00043 0.00092 1.16078 D36 0.94116 0.00001 0.00014 0.00021 0.00035 0.94151 D37 -0.88913 -0.00000 0.00025 0.00010 0.00035 -0.88878 D38 3.11131 -0.00001 0.00003 -0.00001 0.00002 3.11133 D39 3.04634 0.00001 0.00028 0.00022 0.00050 3.04684 D40 1.21605 0.00000 0.00040 0.00011 0.00051 1.21656 D41 -1.06669 -0.00000 0.00017 0.00000 0.00018 -1.06652 D42 -1.15276 0.00001 0.00017 0.00028 0.00046 -1.15230 D43 -2.98305 0.00000 0.00029 0.00017 0.00046 -2.98259 D44 1.01739 -0.00000 0.00006 0.00006 0.00013 1.01752 D45 -2.42871 -0.00004 -0.00219 -0.00031 -0.00251 -2.43121 D46 -0.87044 -0.00002 -0.00162 -0.00032 -0.00194 -0.87238 D47 1.25576 -0.00002 -0.00107 -0.00012 -0.00119 1.25458 D48 0.73310 -0.00004 -0.00090 -0.00028 -0.00118 0.73192 D49 1.17174 -0.00001 -0.00077 -0.00017 -0.00094 1.17080 D50 1.86817 -0.00001 -0.00068 -0.00016 -0.00084 1.86733 D51 2.19579 -0.00001 -0.00071 -0.00015 -0.00086 2.19492 D52 -0.34780 -0.00002 -0.00235 -0.00006 -0.00240 -0.35020 D53 1.21046 -0.00000 -0.00177 -0.00007 -0.00183 1.20863 D54 -2.94652 -0.00001 -0.00122 0.00013 -0.00108 -2.94760 D55 2.81400 -0.00002 -0.00105 -0.00002 -0.00108 2.81293 D56 -3.03054 0.00000 -0.00093 0.00009 -0.00084 -3.03138 D57 -2.33411 0.00001 -0.00083 0.00009 -0.00074 -2.33485 D58 -2.00649 0.00001 -0.00087 0.00011 -0.00076 -2.00725 D59 1.79931 -0.00001 -0.00209 -0.00004 -0.00212 1.79719 D60 -2.92561 -0.00000 -0.00151 -0.00004 -0.00155 -2.92716 D61 -0.79940 -0.00000 -0.00096 0.00016 -0.00080 -0.80020 D62 -1.32207 -0.00002 -0.00079 0.00000 -0.00079 -1.32286 D63 -0.88343 0.00001 -0.00067 0.00011 -0.00055 -0.88398 D64 -0.18700 0.00001 -0.00057 0.00012 -0.00046 -0.18745 D65 0.14062 0.00002 -0.00061 0.00013 -0.00048 0.14014 D66 0.02997 0.00000 -0.00012 0.00031 0.00019 0.03015 D67 -3.05927 -0.00000 0.00038 -0.00010 0.00028 -3.05899 D68 3.11433 -0.00000 0.00035 -0.00004 0.00031 3.11464 D69 0.02509 -0.00001 0.00084 -0.00044 0.00040 0.02549 D70 -0.03394 -0.00000 0.00010 -0.00028 -0.00017 -0.03411 D71 3.06331 -0.00001 0.00017 -0.00028 -0.00011 3.06321 D72 -3.11835 0.00000 -0.00036 0.00007 -0.00029 -3.11864 D73 -0.02109 -0.00000 -0.00030 0.00007 -0.00023 -0.02132 D74 0.86737 0.00002 0.00160 0.00011 0.00171 0.86909 D75 -0.76954 -0.00000 0.00065 0.00009 0.00074 -0.76880 D76 -2.84640 0.00000 0.00032 -0.00008 0.00025 -2.84615 D77 -2.75361 -0.00001 -0.00001 -0.00002 -0.00003 -2.75364 D78 2.75434 -0.00001 -0.00006 -0.00005 -0.00011 2.75423 D79 -0.01455 -0.00000 0.00008 -0.00022 -0.00014 -0.01469 D80 3.12196 0.00000 0.00013 -0.00019 -0.00006 3.12190 D81 3.07460 0.00000 -0.00041 0.00019 -0.00022 3.07438 D82 -0.07208 0.00001 -0.00036 0.00022 -0.00014 -0.07222 D83 1.83302 0.00002 0.00249 0.00021 0.00269 1.83572 D84 0.21797 -0.00001 0.00009 0.00009 0.00018 0.21815 D85 -1.34330 0.00003 0.00024 0.00015 0.00039 -1.34291 D86 -2.76192 -0.00001 0.00008 0.00001 0.00009 -2.76183 D87 2.75671 0.00000 0.00006 0.00008 0.00014 2.75685 D88 -0.00639 0.00000 -0.00002 0.00005 0.00003 -0.00636 D89 -3.13263 0.00001 -0.00018 0.00029 0.00011 -3.13251 D90 3.14026 -0.00000 -0.00006 0.00002 -0.00005 3.14021 D91 0.01403 0.00001 -0.00023 0.00026 0.00004 0.01406 D92 -2.12743 0.00000 0.00212 -0.00012 0.00199 -2.12544 D93 1.14908 -0.00002 -0.00058 -0.00010 -0.00068 1.14840 D94 -0.40108 0.00001 0.00015 -0.00002 0.00012 -0.40095 D95 2.77734 0.00000 0.00001 -0.00001 0.00000 2.77734 D96 -2.77673 -0.00000 0.00003 -0.00005 -0.00002 -2.77675 D97 0.02504 -0.00000 -0.00005 0.00014 0.00009 0.02513 D98 -3.07199 0.00000 -0.00011 0.00014 0.00003 -3.07196 D99 -3.13198 -0.00001 0.00011 -0.00011 0.00000 -3.13198 D100 0.05417 -0.00000 0.00005 -0.00011 -0.00006 0.05411 D101 -1.04341 0.00000 0.00081 0.00002 0.00083 -1.04258 D102 2.36225 -0.00002 -0.00114 0.00013 -0.00101 2.36125 D103 0.61997 -0.00000 -0.00008 0.00005 -0.00003 0.61994 D104 -2.77636 0.00001 -0.00014 0.00008 -0.00006 -2.77642 D105 2.77851 0.00001 -0.00012 0.00007 -0.00006 2.77846 D106 -0.10070 0.00001 0.00153 0.00001 0.00154 -0.09916 D107 -1.69826 0.00000 0.00139 0.00017 0.00156 -1.69670 D108 1.55957 -0.00002 0.00007 -0.00009 -0.00002 1.55955 D109 -2.75948 0.00001 0.00012 0.00002 0.00014 -2.75934 D110 2.76642 -0.00001 0.00003 -0.00005 -0.00002 2.76641 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.004270 0.001800 NO RMS Displacement 0.001064 0.001200 YES Predicted change in Energy=-3.044481D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.934350 -0.810544 -1.494682 2 16 0 -2.771047 -0.337290 -0.831044 3 16 0 -2.547583 -0.486507 1.410572 4 16 0 -0.603723 -0.932031 1.642167 5 6 0 2.778228 -1.130308 1.522116 6 6 0 1.842430 -2.499827 -0.771809 7 6 0 3.375412 -0.112566 -1.053519 8 15 0 1.986383 -0.811987 -0.096031 9 6 0 -1.066059 2.300479 0.326100 10 6 0 -0.037410 2.188674 1.303078 11 6 0 1.228420 2.126076 0.635298 12 6 0 0.973685 2.180436 -0.774371 13 6 0 -0.447362 2.267092 -0.952946 14 1 0 3.731684 -1.668318 1.390557 15 1 0 2.967474 -0.178184 2.042053 16 1 0 2.108797 -1.740208 2.148998 17 1 0 2.792793 -3.045349 -0.653754 18 1 0 1.040850 -3.032176 -0.234883 19 1 0 1.576013 -2.460224 -1.838933 20 1 0 4.240899 -0.794504 -1.023944 21 1 0 3.071861 0.044128 -2.099853 22 1 0 3.673968 0.858824 -0.627958 23 1 0 -2.134540 2.344405 0.520670 24 1 0 -0.192122 2.109843 2.378361 25 1 0 2.207809 2.055267 1.108549 26 1 0 -0.971426 2.262536 -1.907857 27 1 0 1.723576 2.145960 -1.562479 28 25 0 0.129595 0.445834 0.029566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.009439 0.000000 3 S 3.338866 2.257663 0.000000 4 S 3.156564 3.341824 2.007665 0.000000 5 C 4.794429 6.079530 5.365741 3.389884 0.000000 6 C 3.329674 5.095513 5.299855 3.777424 2.830794 7 C 4.388148 6.154588 6.425997 4.875629 2.833076 8 P 3.238349 4.837223 4.788803 3.121600 1.829411 9 C 3.607085 3.347207 3.337407 3.520641 5.289545 10 C 4.198485 4.290425 3.670029 3.189748 4.357916 11 C 4.223520 4.920779 4.656697 3.704396 3.713810 12 C 3.620140 4.512779 4.928071 4.244447 4.414889 13 C 3.162670 3.492446 4.192786 4.122312 5.298366 14 H 5.552680 6.999476 6.389544 4.404677 1.102653 15 H 5.304018 6.419550 5.559648 3.671735 1.101221 16 H 4.837502 5.887419 4.878412 2.875376 1.101407 17 H 4.426410 6.190423 6.271262 4.612341 2.898621 18 H 3.228646 4.706206 4.697319 3.261678 3.118113 19 H 3.023553 4.941621 5.608822 4.382314 3.809284 20 H 5.196639 7.029484 7.218395 5.531494 2.955434 21 H 4.140824 5.991238 6.647015 5.335309 3.818923 22 H 4.977408 6.558212 6.683802 5.163261 3.062974 23 H 3.931387 3.069814 2.996096 3.786316 6.100148 24 H 4.907141 4.789530 3.636735 3.156644 4.478249 25 H 4.986266 5.854516 5.400517 4.136836 3.262560 26 H 3.100953 3.340248 4.588407 4.789900 6.110320 27 H 3.976190 5.186827 5.831957 5.015986 4.621791 28 Mn 2.243613 3.125326 3.153366 2.244271 3.424497 6 7 8 9 10 6 C 0.000000 7 C 2.851037 0.000000 8 P 1.823788 1.826301 0.000000 9 C 5.719061 5.239542 4.379845 0.000000 10 C 5.460861 4.743059 3.880362 1.423062 0.000000 11 C 4.874007 3.531741 3.121148 2.321778 1.432541 12 C 4.760210 3.332278 3.231146 2.320776 2.310449 13 C 5.291454 4.504053 4.017232 1.421218 2.294310 14 H 2.989401 2.919041 2.447309 6.316863 5.393525 15 H 3.817535 3.123025 2.436318 5.035639 3.895822 16 H 3.029701 3.809153 2.432434 5.452506 4.556083 17 H 1.102143 3.016699 2.439110 6.665488 6.263724 18 H 1.101914 3.826809 2.417136 5.761161 5.548445 19 H 1.100591 3.060427 2.433680 5.859369 5.838460 20 H 2.953702 1.102262 2.438068 6.290099 5.711244 21 H 3.122004 1.100686 2.434440 5.300825 5.083953 22 H 3.828284 1.101742 2.433619 5.045438 4.389957 23 H 6.399483 6.234930 5.227345 1.086940 2.243740 24 H 5.942394 5.426252 4.405178 2.238724 1.089213 25 H 4.941471 3.276787 3.117882 3.374991 2.257575 26 H 5.646991 5.026530 4.635089 2.236283 3.344839 27 H 4.714089 2.844036 3.311947 3.372339 3.363676 28 Mn 3.500418 3.467017 2.246230 2.226484 2.164998 11 12 13 14 15 11 C 0.000000 12 C 1.433531 0.000000 13 C 2.313147 1.434843 0.000000 14 H 4.608055 5.206379 6.200314 0.000000 15 H 3.211368 4.179776 5.158537 1.796931 0.000000 16 H 4.244349 5.020559 5.675778 1.792810 1.785688 17 H 5.554507 5.534666 6.229779 2.637601 3.939355 18 H 5.234497 5.240886 5.550913 3.426770 4.128145 19 H 5.222719 4.799148 5.217906 3.962782 4.712316 20 H 4.511973 4.425748 5.599840 2.617759 3.376655 21 H 3.900491 3.274608 4.317626 3.943450 4.149181 22 H 3.030256 3.009921 4.367401 3.234838 2.950166 23 H 3.371988 3.371213 2.241449 7.160394 5.891401 24 H 2.248660 3.362114 3.344770 5.535930 3.915511 25 H 1.090038 2.254798 3.368169 4.033213 2.537090 26 H 3.365350 2.252774 1.089275 6.960632 6.088829 27 H 2.252954 1.088412 2.258136 5.225097 4.465600 28 Mn 2.097031 2.089892 2.148300 4.392833 3.534552 16 17 18 19 20 16 H 0.000000 17 H 3.166491 0.000000 18 H 2.914203 1.801369 0.000000 19 H 4.087282 1.796545 1.785078 0.000000 20 H 3.937992 2.701917 3.983731 3.246607 0.000000 21 H 4.707874 3.422565 4.131194 2.928724 1.796534 22 H 4.112932 4.002461 4.714625 4.109009 1.792124 23 H 6.110763 7.396440 6.289800 6.513094 7.272194 24 H 4.491072 6.684269 5.898273 6.465090 6.297825 25 H 3.936746 5.428093 5.389682 5.429224 4.099046 26 H 6.478257 6.626897 5.906105 5.366439 6.106974 27 H 5.387556 5.377611 5.389037 4.616832 3.908102 28 Mn 3.631530 4.443861 3.605117 3.745475 4.421667 21 22 23 24 25 21 H 0.000000 22 H 1.786822 0.000000 23 H 6.266181 6.104511 0.000000 24 H 5.913981 5.054667 2.697966 0.000000 25 H 3.883955 2.568376 4.391491 2.715709 0.000000 26 H 4.615882 5.018788 2.693934 4.359163 4.387391 27 H 2.554279 2.516759 4.389072 4.381944 2.716081 28 Mn 3.654137 3.628426 2.995341 2.896424 2.841382 26 27 28 26 H 0.000000 27 H 2.719543 0.000000 28 Mn 2.875111 2.822378 0.000000 Stoichiometry C8H14MnPS4 Framework group C1[X(C8H14MnPS4)] Deg. of freedom 78 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 -0.729300 -0.877083 -1.643996 2 16 0 -2.649435 -0.652904 -1.095661 3 16 0 -2.553634 -0.840426 1.152160 4 16 0 -0.588367 -1.050672 1.504639 5 6 0 2.792635 -0.828614 1.608721 6 6 0 2.183911 -2.233543 -0.772250 7 6 0 3.422755 0.331187 -0.898096 8 15 0 2.072949 -0.561734 -0.051872 9 6 0 -1.363912 2.138479 0.230763 10 6 0 -0.394262 2.124673 1.272250 11 6 0 0.909787 2.237905 0.690178 12 6 0 0.741374 2.302651 -0.731953 13 6 0 -0.664975 2.219500 -1.004058 14 1 0 3.812108 -1.241342 1.530146 15 1 0 2.828103 0.123587 2.160756 16 1 0 2.165434 -1.534523 2.175651 17 1 0 3.185217 -2.661554 -0.602210 18 1 0 1.421991 -2.876058 -0.302284 19 1 0 1.983757 -2.195099 -1.853804 20 1 0 4.362686 -0.239925 -0.824995 21 1 0 3.169925 0.480605 -1.958879 22 1 0 3.570121 1.318736 -0.432409 23 1 0 -2.439828 2.045079 0.353722 24 1 0 -0.606729 1.995375 2.332686 25 1 0 1.857926 2.273761 1.226769 26 1 0 -1.121949 2.179160 -1.992019 27 1 0 1.538802 2.384038 -1.468244 28 25 0 0.069844 0.454324 -0.024576 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5654242 0.3620425 0.3243212 Standard basis: def2TZVPP (5D, 7F) There are 818 symmetry adapted cartesian basis functions of A symmetry. There are 718 symmetry adapted basis functions of A symmetry. 718 basis functions, 1121 primitive gaussians, 818 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2172.9099168910 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 28. 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= 33930 NPrTT= 100133 LenC2= 31383 LenP2D= 68391. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 718 RedAO= T EigKep= 2.21D-05 NBF= 718 NBsUse= 718 1.00D-06 EigRej= -1.00D+00 NBFU= 718 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000360 -0.000069 -0.000127 Ang= -0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 15581523. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 492. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1891 1562. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 853. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 1425 91. Error on total polarization charges = 0.01948 SCF Done: E(RMN15L) = -3398.05922731 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0030 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 100133 LenC2= 31383 LenP2D= 68391. 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 -0.000038406 0.000053315 0.000029007 2 16 0.000043400 -0.000024183 -0.000043225 3 16 -0.000017955 0.000021410 0.000029070 4 16 0.000019421 -0.000060181 0.000019315 5 6 0.000009754 0.000037621 0.000010318 6 6 -0.000005574 -0.000007438 0.000025141 7 6 0.000001600 0.000002053 -0.000017827 8 15 -0.000079161 -0.000068501 0.000003177 9 6 -0.000003071 0.000017063 -0.000002316 10 6 -0.000033854 -0.000047303 -0.000008638 11 6 -0.000001475 -0.000007862 -0.000034064 12 6 -0.000004414 0.000033010 0.000007341 13 6 -0.000009023 0.000039603 -0.000007679 14 1 0.000002735 0.000003972 -0.000008491 15 1 -0.000002108 0.000002899 -0.000004532 16 1 0.000011817 -0.000002610 0.000003767 17 1 -0.000002213 0.000001487 0.000000260 18 1 -0.000002035 -0.000000055 -0.000011399 19 1 0.000005583 0.000009831 -0.000005538 20 1 -0.000001740 -0.000003765 -0.000000330 21 1 0.000003443 0.000002176 -0.000000943 22 1 0.000001109 -0.000001833 0.000003994 23 1 -0.000007269 -0.000016159 -0.000001462 24 1 0.000009121 0.000016668 -0.000000955 25 1 -0.000002366 -0.000001644 0.000004179 26 1 0.000005473 0.000000481 -0.000002332 27 1 -0.000007941 -0.000018700 -0.000011030 28 25 0.000105147 0.000018645 0.000025191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105147 RMS 0.000024626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053631 RMS 0.000010022 Search for a local minimum. Step number 19 out of a maximum of 168 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 16 17 18 19 DE= -8.38D-07 DEPred=-3.04D-07 R= 2.75D+00 Trust test= 2.75D+00 RLast= 1.01D-02 DXMaxT set to 7.83D-01 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00175 0.00473 0.00569 0.00858 0.00934 Eigenvalues --- 0.01104 0.02157 0.02308 0.02965 0.03168 Eigenvalues --- 0.03397 0.03505 0.03640 0.03742 0.03901 Eigenvalues --- 0.04456 0.04595 0.04687 0.04865 0.04941 Eigenvalues --- 0.05045 0.05274 0.05936 0.05953 0.06028 Eigenvalues --- 0.06030 0.06067 0.06152 0.06210 0.07077 Eigenvalues --- 0.07976 0.08321 0.09961 0.10658 0.11691 Eigenvalues --- 0.12033 0.12884 0.13958 0.14180 0.14928 Eigenvalues --- 0.15441 0.15765 0.15941 0.15966 0.15998 Eigenvalues --- 0.16001 0.16002 0.16009 0.16034 0.16063 Eigenvalues --- 0.16866 0.19074 0.19761 0.20621 0.24503 Eigenvalues --- 0.24595 0.24940 0.29202 0.31353 0.31869 Eigenvalues --- 0.32682 0.33437 0.33452 0.33488 0.33549 Eigenvalues --- 0.33596 0.33645 0.33708 0.33759 0.33787 Eigenvalues --- 0.34289 0.34840 0.34899 0.34970 0.35003 Eigenvalues --- 0.35031 0.35100 0.35805 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-4.87176799D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.60160 -0.53614 -0.06546 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00064230 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.79729 -0.00005 -0.00003 -0.00015 -0.00019 3.79710 R2 4.23981 -0.00003 -0.00010 -0.00020 -0.00030 4.23951 R3 4.26637 0.00003 -0.00005 0.00022 0.00016 4.26653 R4 3.79394 0.00002 0.00027 0.00001 0.00028 3.79421 R5 4.24106 0.00004 0.00057 0.00023 0.00080 4.24186 R6 3.45709 0.00000 0.00002 0.00002 0.00004 3.45712 R7 2.08371 0.00000 0.00000 0.00000 0.00000 2.08372 R8 2.08101 -0.00000 -0.00001 0.00000 -0.00001 2.08099 R9 2.08136 -0.00000 0.00001 -0.00001 -0.00000 2.08135 R10 3.44646 -0.00001 -0.00003 -0.00003 -0.00006 3.44640 R11 2.08275 -0.00000 -0.00000 -0.00001 -0.00001 2.08274 R12 2.08232 -0.00000 -0.00001 -0.00001 -0.00002 2.08230 R13 2.07981 0.00000 -0.00001 0.00002 0.00000 2.07982 R14 3.45121 0.00001 0.00000 0.00004 0.00005 3.45126 R15 2.08297 0.00000 -0.00000 0.00000 0.00000 2.08298 R16 2.08000 -0.00000 -0.00000 -0.00001 -0.00001 2.07999 R17 2.08199 0.00000 0.00001 0.00000 0.00001 2.08200 R18 4.24476 -0.00003 0.00017 -0.00019 -0.00001 4.24475 R19 2.68920 -0.00000 -0.00004 -0.00001 -0.00004 2.68915 R20 2.68571 -0.00000 0.00004 -0.00001 0.00003 2.68574 R21 2.05402 0.00001 0.00000 0.00002 0.00002 2.05404 R22 4.20745 0.00001 -0.00003 0.00006 0.00003 4.20748 R23 2.70711 0.00001 0.00009 0.00005 0.00014 2.70725 R24 2.05831 -0.00000 0.00001 -0.00001 -0.00000 2.05831 R25 4.09125 -0.00002 -0.00047 -0.00022 -0.00070 4.09056 R26 2.70898 -0.00001 0.00001 -0.00003 -0.00002 2.70896 R27 2.05987 -0.00000 0.00000 0.00000 0.00000 2.05988 R28 3.96281 -0.00002 -0.00053 -0.00015 -0.00068 3.96214 R29 2.71146 -0.00001 -0.00002 -0.00000 -0.00002 2.71144 R30 2.05680 0.00000 -0.00000 0.00001 0.00000 2.05680 R31 3.94932 0.00001 -0.00019 0.00012 -0.00007 3.94925 R32 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R33 4.05970 0.00003 0.00000 0.00035 0.00035 4.06005 A1 1.64806 0.00001 -0.00038 0.00014 -0.00024 1.64782 A2 1.79453 0.00000 0.00031 0.00001 0.00032 1.79485 A3 1.79778 -0.00000 0.00010 -0.00005 0.00005 1.79782 A4 1.66819 -0.00002 -0.00060 -0.00017 -0.00077 1.66742 A5 1.93226 -0.00001 -0.00010 -0.00006 -0.00016 1.93210 A6 1.91938 -0.00001 0.00009 -0.00010 -0.00001 1.91937 A7 1.91422 0.00002 0.00007 0.00014 0.00020 1.91442 A8 1.90667 0.00001 -0.00001 -0.00000 -0.00001 1.90666 A9 1.89999 -0.00000 -0.00003 0.00000 -0.00002 1.89997 A10 1.89072 -0.00000 -0.00002 0.00002 0.00001 1.89073 A11 1.92871 -0.00000 -0.00009 0.00001 -0.00009 1.92862 A12 1.90072 0.00001 0.00003 0.00011 0.00014 1.90086 A13 1.92311 -0.00002 0.00005 -0.00015 -0.00009 1.92302 A14 1.91341 -0.00000 0.00000 0.00004 0.00005 1.91346 A15 1.90752 0.00000 -0.00000 -0.00002 -0.00002 1.90750 A16 1.88993 0.00000 0.00001 0.00001 0.00002 1.88995 A17 1.92431 -0.00001 0.00006 -0.00004 0.00002 1.92432 A18 1.92107 0.00001 0.00005 0.00008 0.00013 1.92120 A19 1.91905 -0.00001 -0.00009 -0.00005 -0.00014 1.91891 A20 1.90723 -0.00000 0.00001 0.00000 0.00002 1.90725 A21 1.89899 0.00000 -0.00003 -0.00001 -0.00004 1.89895 A22 1.89273 -0.00000 -0.00000 0.00001 0.00001 1.89274 A23 1.77305 0.00002 -0.00002 0.00019 0.00017 1.77322 A24 1.77334 -0.00001 -0.00008 -0.00017 -0.00025 1.77309 A25 1.98862 -0.00001 -0.00009 -0.00007 -0.00016 1.98846 A26 1.79281 -0.00001 0.00006 -0.00004 0.00003 1.79283 A27 2.06429 0.00000 0.00013 0.00010 0.00023 2.06452 A28 2.03037 0.00001 -0.00003 -0.00002 -0.00005 2.03032 A29 1.87689 -0.00000 0.00001 -0.00002 -0.00002 1.87687 A30 2.20290 0.00000 0.00001 0.00002 0.00003 2.20294 A31 2.20184 0.00000 -0.00001 0.00000 -0.00001 2.20182 A32 2.19617 -0.00000 0.00024 -0.00012 0.00012 2.19629 A33 1.89877 -0.00000 -0.00003 0.00001 -0.00002 1.89876 A34 2.19046 -0.00000 0.00006 0.00001 0.00008 2.19054 A35 2.19264 0.00000 -0.00004 -0.00001 -0.00006 2.19259 A36 2.13341 -0.00001 -0.00015 0.00007 -0.00009 2.13333 A37 1.87519 -0.00000 0.00002 -0.00001 0.00000 1.87520 A38 2.20730 0.00000 0.00000 -0.00001 -0.00001 2.20728 A39 2.20069 0.00000 -0.00002 0.00003 0.00001 2.20070 A40 2.14618 -0.00001 -0.00007 -0.00002 -0.00009 2.14609 A41 1.87618 0.00000 -0.00002 -0.00000 -0.00003 1.87616 A42 2.19988 0.00000 -0.00002 0.00005 0.00004 2.19992 A43 2.20700 -0.00000 0.00004 -0.00005 -0.00001 2.20699 A44 2.13001 -0.00000 0.00006 -0.00011 -0.00005 2.12996 A45 1.89711 0.00001 0.00003 0.00003 0.00006 1.89717 A46 2.18904 -0.00000 -0.00003 0.00001 -0.00002 2.18903 A47 2.19610 -0.00000 0.00001 -0.00005 -0.00004 2.19605 A48 2.12539 0.00001 0.00014 0.00003 0.00017 2.12555 A49 1.56021 0.00000 0.00038 -0.00002 0.00036 1.56057 A50 1.61124 -0.00001 -0.00041 -0.00003 -0.00045 1.61079 A51 1.87788 -0.00001 0.00013 -0.00019 -0.00006 1.87783 A52 2.52152 -0.00001 0.00034 -0.00019 0.00015 2.52167 A53 2.67566 -0.00001 -0.00099 -0.00002 -0.00101 2.67465 A54 1.97683 -0.00001 -0.00107 -0.00002 -0.00108 1.97575 A55 1.60747 -0.00000 -0.00055 -0.00006 -0.00061 1.60686 A56 1.53727 -0.00002 -0.00045 -0.00007 -0.00052 1.53675 A57 1.81341 0.00001 0.00061 0.00009 0.00070 1.81411 A58 1.61717 0.00001 0.00073 0.00003 0.00076 1.61793 A59 2.04383 0.00001 0.00070 0.00003 0.00073 2.04455 A60 2.73369 0.00001 0.00083 0.00003 0.00086 2.73454 A61 2.43619 0.00001 0.00046 0.00008 0.00054 2.43673 A62 2.73332 0.00002 0.00007 0.00018 0.00025 2.73357 A63 2.15009 0.00002 0.00004 0.00023 0.00027 2.15036 A64 1.60248 0.00002 -0.00002 0.00017 0.00015 1.60263 A65 1.68041 0.00002 0.00004 0.00008 0.00012 1.68054 A66 2.30656 0.00001 0.00006 -0.00000 0.00005 2.30661 A67 1.13237 0.00000 0.00008 0.00003 0.00011 1.13248 A68 1.13376 -0.00000 0.00005 -0.00002 0.00003 1.13380 A69 1.14755 0.00000 0.00014 0.00002 0.00016 1.14771 A70 1.12170 -0.00000 0.00008 -0.00003 0.00004 1.12174 A71 1.15224 -0.00001 0.00007 -0.00004 0.00003 1.15226 D1 -0.76456 0.00000 0.00030 0.00033 0.00063 -0.76393 D2 1.16827 0.00001 0.00004 -0.00007 -0.00003 1.16824 D3 2.70508 -0.00001 -0.00040 -0.00013 -0.00053 2.70455 D4 -0.65386 -0.00000 -0.00074 -0.00014 -0.00088 -0.65474 D5 -0.46753 -0.00001 -0.00177 -0.00008 -0.00186 -0.46939 D6 -1.85567 0.00000 -0.00161 0.00017 -0.00144 -1.85711 D7 -1.87030 0.00001 -0.00064 -0.00006 -0.00070 -1.87100 D8 -1.26818 -0.00000 -0.00043 -0.00015 -0.00057 -1.26875 D9 0.04546 -0.00002 -0.00040 -0.00056 -0.00096 0.04450 D10 0.69702 0.00001 0.00017 0.00040 0.00057 0.69759 D11 -1.14373 -0.00000 -0.00028 -0.00021 -0.00049 -1.14422 D12 -2.75536 0.00001 0.00014 -0.00017 -0.00003 -2.75539 D13 0.74099 -0.00001 -0.00000 -0.00040 -0.00040 0.74059 D14 1.37852 -0.00001 0.00012 -0.00040 -0.00027 1.37825 D15 1.93858 -0.00000 0.00041 -0.00033 0.00008 1.93867 D16 1.75737 -0.00000 0.00075 -0.00025 0.00051 1.75788 D17 0.47120 -0.00001 -0.00067 -0.00032 -0.00099 0.47021 D18 0.99550 0.00000 -0.00016 0.00034 0.00018 0.99569 D19 -0.85033 0.00001 -0.00020 0.00037 0.00018 -0.85015 D20 -3.04800 0.00001 -0.00005 0.00056 0.00050 -3.04750 D21 3.10417 -0.00000 -0.00017 0.00023 0.00006 3.10423 D22 1.25834 -0.00000 -0.00022 0.00027 0.00005 1.25840 D23 -0.93933 0.00000 -0.00007 0.00045 0.00038 -0.93895 D24 -1.10148 -0.00000 -0.00010 0.00028 0.00018 -1.10130 D25 -2.94731 0.00000 -0.00014 0.00032 0.00018 -2.94713 D26 1.13820 0.00001 0.00000 0.00050 0.00050 1.13870 D27 -0.82222 0.00000 0.00051 0.00038 0.00088 -0.82134 D28 1.00829 -0.00001 0.00043 0.00024 0.00068 1.00897 D29 -3.01252 -0.00000 0.00055 0.00026 0.00081 -3.01172 D30 1.28051 0.00001 0.00047 0.00051 0.00098 1.28149 D31 3.11102 0.00000 0.00040 0.00037 0.00077 3.11179 D32 -0.90979 0.00001 0.00051 0.00039 0.00090 -0.90889 D33 -2.93210 0.00001 0.00053 0.00050 0.00103 -2.93107 D34 -1.10159 0.00000 0.00046 0.00036 0.00082 -1.10077 D35 1.16078 0.00001 0.00057 0.00038 0.00095 1.16173 D36 0.94151 0.00001 0.00020 0.00022 0.00042 0.94192 D37 -0.88878 -0.00000 0.00022 0.00008 0.00030 -0.88848 D38 3.11133 -0.00001 0.00001 -0.00001 0.00000 3.11133 D39 3.04684 0.00001 0.00029 0.00025 0.00054 3.04738 D40 1.21656 -0.00000 0.00031 0.00011 0.00042 1.21698 D41 -1.06652 -0.00000 0.00010 0.00002 0.00012 -1.06640 D42 -1.15230 0.00001 0.00026 0.00029 0.00054 -1.15176 D43 -2.98259 0.00000 0.00028 0.00015 0.00042 -2.98216 D44 1.01752 -0.00000 0.00007 0.00006 0.00013 1.01765 D45 -2.43121 -0.00002 -0.00162 -0.00011 -0.00173 -2.43295 D46 -0.87238 -0.00002 -0.00125 -0.00013 -0.00138 -0.87376 D47 1.25458 -0.00001 -0.00062 0.00020 -0.00042 1.25416 D48 0.73192 -0.00002 -0.00068 -0.00014 -0.00081 0.73110 D49 1.17080 -0.00001 -0.00055 -0.00011 -0.00067 1.17013 D50 1.86733 -0.00001 -0.00049 -0.00010 -0.00059 1.86674 D51 2.19492 -0.00001 -0.00050 0.00000 -0.00050 2.19442 D52 -0.35020 -0.00000 -0.00161 0.00016 -0.00145 -0.35165 D53 1.20863 -0.00000 -0.00124 0.00014 -0.00109 1.20754 D54 -2.94760 0.00000 -0.00061 0.00048 -0.00013 -2.94773 D55 2.81293 -0.00001 -0.00067 0.00014 -0.00053 2.81240 D56 -3.03138 0.00001 -0.00054 0.00017 -0.00038 -3.03175 D57 -2.33485 0.00000 -0.00048 0.00018 -0.00030 -2.33515 D58 -2.00725 0.00001 -0.00049 0.00028 -0.00021 -2.00746 D59 1.79719 -0.00000 -0.00142 0.00018 -0.00123 1.79596 D60 -2.92716 -0.00000 -0.00104 0.00017 -0.00088 -2.92804 D61 -0.80020 0.00000 -0.00042 0.00050 0.00008 -0.80012 D62 -1.32286 -0.00001 -0.00047 0.00016 -0.00032 -1.32318 D63 -0.88398 0.00000 -0.00035 0.00019 -0.00017 -0.88415 D64 -0.18745 0.00000 -0.00029 0.00020 -0.00009 -0.18754 D65 0.14014 0.00001 -0.00030 0.00030 -0.00000 0.14014 D66 0.03015 -0.00000 0.00011 -0.00004 0.00007 0.03022 D67 -3.05899 -0.00001 0.00020 -0.00024 -0.00005 -3.05904 D68 3.11464 -0.00001 0.00020 -0.00016 0.00004 3.11468 D69 0.02549 -0.00001 0.00029 -0.00037 -0.00008 0.02541 D70 -0.03411 0.00000 -0.00010 0.00009 -0.00001 -0.03412 D71 3.06321 -0.00000 -0.00006 -0.00006 -0.00012 3.06309 D72 -3.11864 0.00001 -0.00020 0.00022 0.00002 -3.11862 D73 -0.02132 0.00000 -0.00015 0.00006 -0.00009 -0.02141 D74 0.86909 0.00000 0.00117 -0.00006 0.00110 0.87019 D75 -0.76880 0.00000 0.00052 -0.00002 0.00049 -0.76830 D76 -2.84615 -0.00000 0.00006 -0.00036 -0.00030 -2.84645 D77 -2.75364 -0.00000 -0.00002 -0.00002 -0.00003 -2.75368 D78 2.75423 -0.00000 -0.00007 -0.00001 -0.00008 2.75415 D79 -0.01469 -0.00000 -0.00008 -0.00003 -0.00010 -0.01479 D80 3.12190 0.00000 -0.00004 -0.00005 -0.00009 3.12181 D81 3.07438 0.00000 -0.00016 0.00018 0.00002 3.07439 D82 -0.07222 0.00001 -0.00012 0.00016 0.00003 -0.07219 D83 1.83572 0.00001 0.00182 -0.00004 0.00179 1.83751 D84 0.21815 -0.00000 0.00012 -0.00003 0.00008 0.21823 D85 -1.34291 0.00001 0.00018 0.00002 0.00020 -1.34272 D86 -2.76183 -0.00000 0.00005 0.00002 0.00007 -2.76176 D87 2.75685 0.00000 0.00008 0.00007 0.00015 2.75700 D88 -0.00636 0.00000 0.00001 0.00008 0.00010 -0.00626 D89 -3.13251 0.00001 0.00003 0.00020 0.00024 -3.13228 D90 3.14021 0.00000 -0.00002 0.00010 0.00008 3.14029 D91 0.01406 0.00001 -0.00001 0.00023 0.00022 0.01428 D92 -2.12544 -0.00001 0.00135 -0.00040 0.00094 -2.12450 D93 1.14840 -0.00001 -0.00046 -0.00014 -0.00060 1.14780 D94 -0.40095 0.00000 0.00004 -0.00015 -0.00011 -0.40106 D95 2.77734 0.00000 0.00001 -0.00003 -0.00002 2.77732 D96 -2.77675 -0.00000 -0.00001 -0.00006 -0.00007 -2.77682 D97 0.02513 -0.00000 0.00005 -0.00011 -0.00005 0.02508 D98 -3.07196 0.00000 0.00001 0.00004 0.00005 -3.07191 D99 -3.13198 -0.00001 0.00004 -0.00023 -0.00019 -3.13218 D100 0.05411 -0.00000 -0.00001 -0.00008 -0.00009 0.05402 D101 -1.04258 -0.00000 0.00055 -0.00013 0.00042 -1.04216 D102 2.36125 -0.00000 -0.00070 -0.00009 -0.00079 2.36046 D103 0.61994 -0.00000 -0.00004 -0.00014 -0.00018 0.61977 D104 -2.77642 0.00001 -0.00005 0.00008 0.00004 -2.77638 D105 2.77846 0.00001 -0.00004 0.00007 0.00003 2.77849 D106 -0.09916 -0.00000 0.00105 -0.00019 0.00086 -0.09830 D107 -1.69670 0.00000 0.00108 -0.00010 0.00099 -1.69572 D108 1.55955 -0.00001 -0.00001 -0.00029 -0.00030 1.55925 D109 -2.75934 0.00000 0.00009 -0.00001 0.00008 -2.75925 D110 2.76641 -0.00001 -0.00000 -0.00008 -0.00008 2.76632 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002943 0.001800 NO RMS Displacement 0.000642 0.001200 YES Predicted change in Energy=-2.431133D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.933130 -0.809177 -1.495891 2 16 0 -2.770019 -0.337148 -0.832208 3 16 0 -2.547321 -0.487056 1.409524 4 16 0 -0.603613 -0.933589 1.641725 5 6 0 2.778548 -1.129609 1.522056 6 6 0 1.842027 -2.500171 -0.771184 7 6 0 3.374978 -0.112980 -1.053916 8 15 0 1.986092 -0.812143 -0.095982 9 6 0 -1.066147 2.300649 0.326465 10 6 0 -0.037509 2.188467 1.303378 11 6 0 1.228354 2.125909 0.635503 12 6 0 0.973577 2.180540 -0.774137 13 6 0 -0.447456 2.267446 -0.952605 14 1 0 3.732109 -1.667374 1.390230 15 1 0 2.967772 -0.177225 2.041509 16 1 0 2.109653 -1.739476 2.149539 17 1 0 2.792232 -3.045809 -0.652449 18 1 0 1.040035 -3.032205 -0.234583 19 1 0 1.576253 -2.460797 -1.838477 20 1 0 4.240389 -0.795026 -1.024540 21 1 0 3.071256 0.043842 -2.100178 22 1 0 3.673765 0.858333 -0.628325 23 1 0 -2.134635 2.344677 0.521038 24 1 0 -0.192125 2.109460 2.378661 25 1 0 2.207751 2.054940 1.108717 26 1 0 -0.971545 2.263080 -1.907501 27 1 0 1.723395 2.145956 -1.562312 28 25 0 0.129569 0.446020 0.029963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.009340 0.000000 3 S 3.339283 2.257748 0.000000 4 S 3.157324 3.342065 2.007812 0.000000 5 C 4.794501 6.079239 5.365670 3.389950 0.000000 6 C 3.329589 5.094444 5.298537 3.775906 2.830982 7 C 4.386323 6.153080 6.425114 4.875353 2.832825 8 P 3.237532 4.836139 4.787908 3.121050 1.829431 9 C 3.606895 3.347189 3.337393 3.521952 5.289404 10 C 4.198084 4.290229 3.669992 3.190953 4.357480 11 C 4.222510 4.920144 4.656438 3.705282 3.713149 12 C 3.618683 4.511833 4.927592 4.245199 4.414466 13 C 3.161748 3.491805 4.192417 4.123294 5.298210 14 H 5.552536 6.999029 6.389426 4.404564 1.102655 15 H 5.303735 6.419195 5.559825 3.672425 1.101215 16 H 4.838714 5.887999 4.878892 2.875612 1.101405 17 H 4.426313 6.189329 6.269751 4.610475 2.898358 18 H 3.228953 4.704997 4.695742 3.259801 3.118987 19 H 3.023610 4.940905 5.607943 4.381323 3.809299 20 H 5.194967 7.027977 7.217515 5.531051 2.955347 21 H 4.138588 5.989440 6.645921 5.334967 3.818801 22 H 4.975615 6.556912 6.683174 5.163340 3.062265 23 H 3.931719 3.070370 2.996402 3.787743 6.100170 24 H 4.907105 4.789687 3.637041 3.157933 4.477749 25 H 4.985207 5.853843 5.400272 4.137532 3.261596 26 H 3.099945 3.339454 4.587916 4.790728 6.110270 27 H 3.974211 5.185521 5.831259 5.016415 4.621256 28 Mn 2.243452 3.124788 3.152706 2.244695 3.424331 6 7 8 9 10 6 C 0.000000 7 C 2.851063 0.000000 8 P 1.823757 1.826327 0.000000 9 C 5.719282 5.239719 4.379967 0.000000 10 C 5.460750 4.743265 3.880313 1.423039 0.000000 11 C 4.874011 3.531962 3.121120 2.321805 1.432613 12 C 4.760596 3.332452 3.231290 2.320824 2.310503 13 C 5.291958 4.504186 4.017441 1.421232 2.294286 14 H 2.989594 2.918482 2.447207 6.316650 5.393058 15 H 3.817673 3.122756 2.436326 5.035250 3.895260 16 H 3.030001 3.809024 2.432608 5.452698 4.555769 17 H 1.102138 3.016994 2.439012 6.665582 6.263412 18 H 1.101904 3.826897 2.417211 5.761086 5.548138 19 H 1.100591 3.059933 2.433581 5.860088 5.838761 20 H 2.953616 1.102265 2.438107 6.290290 5.711466 21 H 3.122376 1.100683 2.434562 5.300932 5.084095 22 H 3.828214 1.101749 2.433541 5.045659 4.390249 23 H 6.399706 6.235094 5.227487 1.086951 2.243746 24 H 5.942053 5.426421 4.405026 2.238744 1.089211 25 H 4.941338 3.277084 3.117787 3.375012 2.257635 26 H 5.647651 5.026582 4.635323 2.236284 3.344807 27 H 4.714494 2.844114 3.312022 3.372382 3.363744 28 Mn 3.500627 3.466980 2.246223 2.226500 2.164630 11 12 13 14 15 11 C 0.000000 12 C 1.433521 0.000000 13 C 2.313106 1.434830 0.000000 14 H 4.607320 5.205808 6.200036 0.000000 15 H 3.210429 4.178963 5.157995 1.796920 0.000000 16 H 4.243842 5.020466 5.676049 1.792795 1.785685 17 H 5.554386 5.535074 6.230277 2.637421 3.939162 18 H 5.234373 5.241016 5.551080 3.427834 4.128884 19 H 5.222977 4.799797 5.218855 3.962548 4.712252 20 H 4.512201 4.425919 5.599983 2.617337 3.376668 21 H 3.900672 3.274770 4.317716 3.943087 4.148873 22 H 3.030519 3.010068 4.367519 3.233754 2.949376 23 H 3.372041 3.371261 2.241464 7.160359 5.891212 24 H 2.248695 3.362149 3.344769 5.535439 3.915041 25 H 1.090040 2.254796 3.368135 4.032187 2.535801 26 H 3.365300 2.252737 1.089273 6.960450 6.088348 27 H 2.252967 1.088414 2.258119 5.224359 4.464658 28 Mn 2.096673 2.089853 2.148486 4.392614 3.534141 16 17 18 19 20 16 H 0.000000 17 H 3.166000 0.000000 18 H 2.915351 1.801387 0.000000 19 H 4.087676 1.796527 1.785081 0.000000 20 H 3.937868 2.702153 3.983876 3.245752 0.000000 21 H 4.707972 3.423407 4.131389 2.928607 1.796544 22 H 4.112371 4.002500 4.714643 4.108607 1.792107 23 H 6.111162 7.396515 6.289702 6.513876 7.272378 24 H 4.490544 6.683622 5.897794 6.465188 6.298015 25 H 3.935800 5.427795 5.389533 5.429238 4.099355 26 H 6.478720 6.627629 5.906366 5.367593 6.107036 27 H 5.387358 5.378168 5.389175 4.617369 3.908176 28 Mn 3.631767 4.443909 3.605133 3.746137 4.421653 21 22 23 24 25 21 H 0.000000 22 H 1.786830 0.000000 23 H 6.266252 6.104733 0.000000 24 H 5.914087 5.054937 2.698043 0.000000 25 H 3.884220 2.568731 4.391542 2.715720 0.000000 26 H 4.615883 5.018815 2.693927 4.359160 4.387348 27 H 2.554390 2.516793 4.389105 4.381988 2.716116 28 Mn 3.654144 3.628315 2.995442 2.896015 2.840982 26 27 28 26 H 0.000000 27 H 2.719481 0.000000 28 Mn 2.875400 2.822305 0.000000 Stoichiometry C8H14MnPS4 Framework group C1[X(C8H14MnPS4)] Deg. of freedom 78 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 -0.728584 -0.875316 -1.644891 2 16 0 -2.648678 -0.652841 -1.096085 3 16 0 -2.553033 -0.841606 1.151724 4 16 0 -0.587716 -1.052611 1.504303 5 6 0 2.793172 -0.827716 1.608141 6 6 0 2.183551 -2.233390 -0.772385 7 6 0 3.421949 0.331547 -0.898978 8 15 0 2.072571 -0.561537 -0.052191 9 6 0 -1.364575 2.138336 0.232105 10 6 0 -0.394656 2.124109 1.273303 11 6 0 0.909280 2.237748 0.690880 12 6 0 0.740468 2.303028 -0.731169 13 6 0 -0.665949 2.219928 -1.002871 14 1 0 3.812792 -1.239978 1.529002 15 1 0 2.828565 0.124645 2.159892 16 1 0 2.166709 -1.533777 2.175693 17 1 0 3.184786 -2.661412 -0.601989 18 1 0 1.421424 -2.875871 -0.302735 19 1 0 1.983832 -2.194895 -1.854019 20 1 0 4.361950 -0.239522 -0.826410 21 1 0 3.168671 0.481249 -1.959612 22 1 0 3.569476 1.318975 -0.433069 23 1 0 -2.440468 2.044816 0.355282 24 1 0 -0.606750 1.994384 2.333760 25 1 0 1.857560 2.273502 1.227233 26 1 0 -1.123180 2.179901 -1.990724 27 1 0 1.537667 2.384601 -1.467690 28 25 0 0.069485 0.454516 -0.023869 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5653421 0.3621236 0.3243869 Standard basis: def2TZVPP (5D, 7F) There are 818 symmetry adapted cartesian basis functions of A symmetry. There are 718 symmetry adapted basis functions of A symmetry. 718 basis functions, 1121 primitive gaussians, 818 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2172.9712753830 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 28. 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= 33930 NPrTT= 100133 LenC2= 31384 LenP2D= 68392. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 718 RedAO= T EigKep= 2.21D-05 NBF= 718 NBsUse= 718 1.00D-06 EigRej= -1.00D+00 NBFU= 718 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000248 -0.000029 -0.000108 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 15581523. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 502. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1397 890. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 502. Iteration 1 A^-1*A deviation from orthogonality is 1.47D-15 for 1426 897. Error on total polarization charges = 0.01948 SCF Done: E(RMN15L) = -3398.05922762 A.U. after 10 cycles NFock= 10 Conv=0.90D-08 -V/T= 2.0030 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 100133 LenC2= 31384 LenP2D= 68392. 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 -0.000035442 0.000021229 0.000034359 2 16 0.000016005 -0.000011294 -0.000027948 3 16 0.000017961 -0.000001146 0.000026439 4 16 -0.000036653 -0.000013358 -0.000006635 5 6 0.000004863 0.000018978 0.000007286 6 6 -0.000007007 -0.000008863 0.000017072 7 6 -0.000000005 -0.000000921 -0.000014189 8 15 -0.000033357 -0.000019052 -0.000006072 9 6 0.000007193 0.000029687 -0.000016737 10 6 -0.000007129 -0.000036060 -0.000002305 11 6 -0.000008345 0.000003418 -0.000013550 12 6 -0.000002336 0.000036795 0.000015487 13 6 -0.000007861 0.000025950 0.000002248 14 1 0.000002862 0.000002884 -0.000003520 15 1 -0.000001881 0.000002701 -0.000004676 16 1 0.000005847 -0.000001425 -0.000000146 17 1 -0.000000898 0.000000389 -0.000000374 18 1 -0.000001351 0.000000613 -0.000008215 19 1 0.000004606 0.000007165 -0.000004426 20 1 -0.000002713 -0.000003929 -0.000001495 21 1 -0.000000104 0.000000652 -0.000001025 22 1 0.000000731 -0.000000903 0.000000667 23 1 -0.000001286 -0.000019235 -0.000001776 24 1 0.000002224 0.000015149 0.000000729 25 1 -0.000001320 0.000003628 0.000003809 26 1 0.000005059 -0.000001431 -0.000003362 27 1 -0.000009528 -0.000010095 -0.000010528 28 25 0.000089868 -0.000041526 0.000018882 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089868 RMS 0.000017530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024746 RMS 0.000006014 Search for a local minimum. Step number 20 out of a maximum of 168 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 16 17 18 19 20 DE= -3.10D-07 DEPred=-2.43D-07 R= 1.27D+00 Trust test= 1.27D+00 RLast= 7.13D-03 DXMaxT set to 7.83D-01 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00179 0.00467 0.00518 0.00798 0.00935 Eigenvalues --- 0.01086 0.02041 0.02710 0.02909 0.03039 Eigenvalues --- 0.03365 0.03459 0.03594 0.03675 0.03824 Eigenvalues --- 0.04378 0.04586 0.04641 0.04793 0.04866 Eigenvalues --- 0.05039 0.05277 0.05936 0.05964 0.05991 Eigenvalues --- 0.06043 0.06071 0.06144 0.06208 0.07266 Eigenvalues --- 0.07874 0.08307 0.09788 0.10471 0.11684 Eigenvalues --- 0.12033 0.12890 0.13953 0.14038 0.14897 Eigenvalues --- 0.15358 0.15658 0.15918 0.15963 0.15997 Eigenvalues --- 0.15999 0.16004 0.16007 0.16026 0.16041 Eigenvalues --- 0.16633 0.19073 0.19753 0.20615 0.24497 Eigenvalues --- 0.24592 0.24939 0.29140 0.31353 0.31955 Eigenvalues --- 0.32683 0.33437 0.33451 0.33488 0.33549 Eigenvalues --- 0.33595 0.33645 0.33708 0.33755 0.33786 Eigenvalues --- 0.34133 0.34841 0.34912 0.34972 0.35001 Eigenvalues --- 0.35032 0.35097 0.35796 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.31403390D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.85409 -1.15008 0.11911 0.17688 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00026138 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.79710 -0.00002 -0.00018 0.00000 -0.00017 3.79693 R2 4.23951 -0.00001 -0.00027 0.00001 -0.00026 4.23925 R3 4.26653 0.00002 0.00025 -0.00003 0.00022 4.26675 R4 3.79421 -0.00001 0.00008 -0.00009 -0.00001 3.79421 R5 4.24186 0.00002 0.00037 0.00003 0.00040 4.24226 R6 3.45712 0.00000 0.00003 -0.00000 0.00003 3.45715 R7 2.08372 0.00000 0.00000 0.00000 0.00000 2.08372 R8 2.08099 -0.00000 -0.00000 -0.00000 -0.00001 2.08099 R9 2.08135 -0.00000 -0.00001 0.00000 -0.00001 2.08135 R10 3.44640 -0.00000 -0.00004 0.00002 -0.00002 3.44638 R11 2.08274 -0.00000 -0.00001 0.00000 -0.00000 2.08273 R12 2.08230 -0.00000 -0.00002 -0.00000 -0.00002 2.08228 R13 2.07982 0.00000 0.00002 0.00000 0.00002 2.07984 R14 3.45126 0.00000 0.00006 -0.00001 0.00005 3.45131 R15 2.08298 0.00000 0.00001 -0.00000 0.00001 2.08298 R16 2.07999 -0.00000 -0.00001 0.00000 -0.00000 2.07998 R17 2.08200 0.00000 0.00001 -0.00000 0.00001 2.08201 R18 4.24475 -0.00002 -0.00019 -0.00003 -0.00022 4.24452 R19 2.68915 -0.00000 -0.00001 0.00002 0.00000 2.68916 R20 2.68574 -0.00001 -0.00000 -0.00003 -0.00003 2.68571 R21 2.05404 0.00000 0.00001 -0.00001 -0.00000 2.05404 R22 4.20748 0.00000 0.00007 0.00009 0.00016 4.20763 R23 2.70725 0.00000 0.00006 -0.00002 0.00004 2.70729 R24 2.05831 -0.00000 -0.00001 0.00001 -0.00000 2.05831 R25 4.09056 -0.00001 -0.00032 -0.00003 -0.00034 4.09022 R26 2.70896 -0.00001 -0.00002 0.00000 -0.00002 2.70894 R27 2.05988 0.00000 -0.00000 -0.00000 -0.00000 2.05988 R28 3.96214 0.00000 -0.00024 0.00009 -0.00015 3.96199 R29 2.71144 -0.00001 -0.00000 -0.00003 -0.00003 2.71141 R30 2.05680 0.00000 0.00001 -0.00000 0.00000 2.05681 R31 3.94925 0.00002 0.00007 0.00016 0.00023 3.94949 R32 2.05843 0.00000 -0.00000 0.00001 0.00000 2.05843 R33 4.06005 0.00002 0.00033 0.00008 0.00041 4.06046 A1 1.64782 0.00002 0.00010 0.00009 0.00019 1.64802 A2 1.79485 -0.00001 0.00006 -0.00006 -0.00001 1.79485 A3 1.79782 -0.00000 -0.00004 -0.00002 -0.00006 1.79777 A4 1.66742 0.00001 -0.00023 0.00015 -0.00008 1.66734 A5 1.93210 -0.00000 -0.00010 0.00004 -0.00005 1.93204 A6 1.91937 -0.00001 -0.00009 -0.00001 -0.00010 1.91927 A7 1.91442 0.00001 0.00018 -0.00004 0.00013 1.91455 A8 1.90666 0.00000 -0.00000 0.00000 -0.00000 1.90666 A9 1.89997 -0.00000 -0.00000 0.00000 0.00000 1.89997 A10 1.89073 0.00000 0.00002 0.00000 0.00002 1.89074 A11 1.92862 0.00000 -0.00000 0.00001 0.00001 1.92863 A12 1.90086 0.00001 0.00013 0.00003 0.00016 1.90102 A13 1.92302 -0.00001 -0.00016 -0.00005 -0.00020 1.92282 A14 1.91346 -0.00000 0.00005 0.00001 0.00006 1.91352 A15 1.90750 0.00000 -0.00002 -0.00002 -0.00004 1.90746 A16 1.88995 0.00000 0.00001 0.00000 0.00001 1.88996 A17 1.92432 -0.00001 -0.00002 -0.00003 -0.00005 1.92428 A18 1.92120 0.00000 0.00010 -0.00002 0.00008 1.92128 A19 1.91891 -0.00000 -0.00009 0.00003 -0.00005 1.91886 A20 1.90725 0.00000 0.00001 -0.00000 0.00000 1.90725 A21 1.89895 0.00000 -0.00002 0.00001 -0.00001 1.89894 A22 1.89274 0.00000 0.00001 0.00001 0.00002 1.89276 A23 1.77322 0.00001 0.00021 0.00001 0.00022 1.77344 A24 1.77309 -0.00000 -0.00022 0.00005 -0.00016 1.77293 A25 1.98846 -0.00001 -0.00007 -0.00004 -0.00011 1.98835 A26 1.79283 -0.00001 -0.00002 -0.00005 -0.00007 1.79276 A27 2.06452 0.00000 0.00014 -0.00003 0.00012 2.06464 A28 2.03032 0.00001 -0.00006 0.00006 -0.00000 2.03032 A29 1.87687 0.00000 -0.00002 0.00002 0.00000 1.87687 A30 2.20294 -0.00000 0.00002 -0.00002 0.00000 2.20294 A31 2.20182 0.00000 -0.00001 -0.00002 -0.00003 2.20180 A32 2.19629 -0.00001 -0.00007 -0.00012 -0.00019 2.19610 A33 1.89876 -0.00000 0.00000 -0.00002 -0.00002 1.89874 A34 2.19054 0.00000 0.00004 -0.00000 0.00004 2.19058 A35 2.19259 0.00000 -0.00003 0.00003 0.00000 2.19259 A36 2.13333 -0.00000 0.00005 0.00005 0.00010 2.13342 A37 1.87520 -0.00000 -0.00001 -0.00000 -0.00001 1.87519 A38 2.20728 0.00000 -0.00002 -0.00000 -0.00002 2.20726 A39 2.20070 0.00000 0.00003 0.00001 0.00003 2.20073 A40 2.14609 -0.00000 -0.00005 0.00004 -0.00001 2.14608 A41 1.87616 0.00000 -0.00000 0.00002 0.00001 1.87617 A42 2.19992 0.00000 0.00005 0.00004 0.00008 2.20001 A43 2.20699 -0.00000 -0.00005 -0.00005 -0.00010 2.20689 A44 2.12996 -0.00000 -0.00014 0.00000 -0.00014 2.12982 A45 1.89717 0.00000 0.00003 -0.00002 0.00001 1.89718 A46 2.18903 -0.00000 0.00002 0.00003 0.00004 2.18907 A47 2.19605 -0.00000 -0.00005 -0.00001 -0.00006 2.19600 A48 2.12555 0.00000 0.00004 -0.00003 0.00001 2.12556 A49 1.56057 -0.00001 0.00005 -0.00012 -0.00006 1.56050 A50 1.61079 -0.00000 -0.00009 0.00005 -0.00004 1.61076 A51 1.87783 -0.00000 -0.00014 -0.00003 -0.00017 1.87765 A52 2.52167 -0.00001 -0.00012 -0.00006 -0.00018 2.52149 A53 2.67465 0.00000 -0.00013 0.00004 -0.00009 2.67456 A54 1.97575 0.00000 -0.00014 0.00006 -0.00007 1.97568 A55 1.60686 0.00000 -0.00011 0.00001 -0.00010 1.60676 A56 1.53675 -0.00000 -0.00020 0.00012 -0.00007 1.53668 A57 1.81411 0.00001 0.00012 0.00002 0.00014 1.81426 A58 1.61793 0.00001 0.00007 0.00003 0.00010 1.61803 A59 2.04455 0.00001 0.00007 0.00007 0.00014 2.04469 A60 2.73454 0.00000 0.00009 0.00003 0.00012 2.73467 A61 2.43673 0.00000 0.00010 -0.00002 0.00008 2.43681 A62 2.73357 0.00001 0.00022 -0.00006 0.00016 2.73372 A63 2.15036 0.00001 0.00021 0.00000 0.00021 2.15057 A64 1.60263 0.00001 0.00019 -0.00002 0.00017 1.60280 A65 1.68054 0.00001 0.00018 -0.00005 0.00012 1.68066 A66 2.30661 0.00000 0.00011 -0.00010 0.00001 2.30663 A67 1.13248 -0.00000 0.00004 -0.00004 -0.00000 1.13248 A68 1.13380 -0.00001 -0.00001 -0.00006 -0.00007 1.13373 A69 1.14771 -0.00000 0.00005 -0.00003 0.00002 1.14773 A70 1.12174 -0.00000 -0.00001 -0.00000 -0.00001 1.12173 A71 1.15226 -0.00001 -0.00003 -0.00002 -0.00005 1.15221 D1 -0.76393 -0.00000 0.00034 -0.00013 0.00021 -0.76372 D2 1.16824 -0.00000 -0.00007 -0.00001 -0.00008 1.16816 D3 2.70455 -0.00001 -0.00026 0.00011 -0.00016 2.70440 D4 -0.65474 -0.00000 -0.00021 0.00001 -0.00020 -0.65493 D5 -0.46939 0.00000 -0.00025 0.00011 -0.00014 -0.46953 D6 -1.85711 0.00001 -0.00006 0.00019 0.00012 -1.85699 D7 -1.87100 0.00000 -0.00012 0.00008 -0.00005 -1.87105 D8 -1.26875 -0.00000 -0.00017 0.00001 -0.00016 -1.26891 D9 0.04450 -0.00001 -0.00056 0.00014 -0.00042 0.04408 D10 0.69759 0.00000 0.00035 -0.00008 0.00027 0.69786 D11 -1.14422 0.00000 -0.00020 0.00009 -0.00011 -1.14433 D12 -2.75539 0.00001 -0.00011 0.00003 -0.00008 -2.75547 D13 0.74059 -0.00000 -0.00032 0.00002 -0.00030 0.74029 D14 1.37825 -0.00000 -0.00031 0.00003 -0.00029 1.37796 D15 1.93867 -0.00000 -0.00022 -0.00001 -0.00023 1.93844 D16 1.75788 -0.00001 -0.00013 -0.00014 -0.00027 1.75761 D17 0.47021 -0.00000 -0.00030 -0.00004 -0.00034 0.46988 D18 0.99569 0.00000 0.00034 0.00004 0.00038 0.99607 D19 -0.85015 0.00001 0.00037 0.00007 0.00044 -0.84971 D20 -3.04750 0.00000 0.00064 -0.00002 0.00062 -3.04688 D21 3.10423 -0.00000 0.00022 0.00006 0.00028 3.10451 D22 1.25840 0.00000 0.00024 0.00010 0.00034 1.25874 D23 -0.93895 0.00000 0.00051 0.00001 0.00052 -0.93843 D24 -1.10130 -0.00000 0.00029 0.00003 0.00033 -1.10097 D25 -2.94713 0.00000 0.00032 0.00007 0.00039 -2.94674 D26 1.13870 0.00000 0.00059 -0.00002 0.00057 1.13927 D27 -0.82134 -0.00000 0.00053 0.00009 0.00062 -0.82072 D28 1.00897 -0.00000 0.00036 0.00013 0.00049 1.00945 D29 -3.01172 0.00000 0.00036 0.00015 0.00051 -3.01121 D30 1.28149 0.00000 0.00067 0.00013 0.00080 1.28229 D31 3.11179 0.00000 0.00050 0.00017 0.00067 3.11246 D32 -0.90889 0.00001 0.00050 0.00020 0.00069 -0.90820 D33 -2.93107 0.00000 0.00066 0.00013 0.00079 -2.93028 D34 -1.10077 0.00000 0.00049 0.00017 0.00066 -1.10011 D35 1.16173 0.00001 0.00049 0.00019 0.00068 1.16242 D36 0.94192 0.00001 0.00029 0.00008 0.00037 0.94229 D37 -0.88848 -0.00000 0.00013 0.00007 0.00020 -0.88827 D38 3.11133 -0.00000 0.00001 0.00010 0.00011 3.11144 D39 3.04738 0.00001 0.00035 0.00004 0.00040 3.04778 D40 1.21698 -0.00000 0.00020 0.00003 0.00023 1.21721 D41 -1.06640 -0.00000 0.00007 0.00007 0.00014 -1.06626 D42 -1.15176 0.00001 0.00038 0.00007 0.00044 -1.15132 D43 -2.98216 -0.00000 0.00022 0.00006 0.00028 -2.98188 D44 1.01765 -0.00000 0.00010 0.00009 0.00018 1.01783 D45 -2.43295 -0.00000 -0.00043 0.00002 -0.00041 -2.43336 D46 -0.87376 -0.00001 -0.00039 -0.00009 -0.00048 -0.87424 D47 1.25416 -0.00000 -0.00025 0.00020 -0.00005 1.25410 D48 0.73110 -0.00001 -0.00044 0.00002 -0.00041 0.73069 D49 1.17013 -0.00001 -0.00032 -0.00002 -0.00035 1.16979 D50 1.86674 -0.00001 -0.00030 -0.00005 -0.00035 1.86639 D51 2.19442 -0.00001 -0.00022 -0.00003 -0.00025 2.19418 D52 -0.35165 0.00000 -0.00008 -0.00002 -0.00011 -0.35176 D53 1.20754 -0.00001 -0.00003 -0.00014 -0.00017 1.20736 D54 -2.94773 0.00001 0.00010 0.00015 0.00025 -2.94748 D55 2.81240 -0.00000 -0.00008 -0.00002 -0.00011 2.81229 D56 -3.03175 0.00000 0.00003 -0.00007 -0.00004 -3.03179 D57 -2.33515 -0.00000 0.00005 -0.00009 -0.00004 -2.33519 D58 -2.00746 0.00000 0.00013 -0.00008 0.00006 -2.00741 D59 1.79596 0.00000 -0.00004 -0.00006 -0.00010 1.79585 D60 -2.92804 -0.00001 0.00001 -0.00018 -0.00017 -2.92821 D61 -0.80012 0.00000 0.00014 0.00012 0.00026 -0.79987 D62 -1.32318 -0.00000 -0.00004 -0.00006 -0.00010 -1.32328 D63 -0.88415 -0.00000 0.00007 -0.00011 -0.00004 -0.88418 D64 -0.18754 -0.00000 0.00009 -0.00013 -0.00004 -0.18758 D65 0.14014 -0.00000 0.00017 -0.00011 0.00006 0.14020 D66 0.03022 -0.00000 0.00001 0.00012 0.00013 0.03035 D67 -3.05904 -0.00001 -0.00020 -0.00005 -0.00026 -3.05929 D68 3.11468 -0.00001 -0.00011 -0.00009 -0.00019 3.11448 D69 0.02541 -0.00001 -0.00032 -0.00026 -0.00058 0.02483 D70 -0.03412 0.00000 0.00004 -0.00013 -0.00008 -0.03421 D71 3.06309 -0.00000 -0.00009 -0.00009 -0.00018 3.06290 D72 -3.11862 0.00001 0.00016 0.00008 0.00024 -3.11839 D73 -0.02141 0.00000 0.00002 0.00012 0.00014 -0.02127 D74 0.87019 -0.00000 0.00007 -0.00007 0.00001 0.87020 D75 -0.76830 0.00001 0.00001 0.00007 0.00008 -0.76823 D76 -2.84645 -0.00001 -0.00010 -0.00025 -0.00034 -2.84679 D77 -2.75368 -0.00000 -0.00002 0.00000 -0.00002 -2.75370 D78 2.75415 0.00000 -0.00003 0.00001 -0.00002 2.75413 D79 -0.01479 -0.00000 -0.00006 -0.00007 -0.00012 -0.01491 D80 3.12181 -0.00000 -0.00004 -0.00012 -0.00016 3.12165 D81 3.07439 0.00001 0.00016 0.00010 0.00026 3.07466 D82 -0.07219 0.00000 0.00017 0.00005 0.00022 -0.07197 D83 1.83751 -0.00001 0.00018 -0.00014 0.00004 1.83755 D84 0.21823 0.00000 0.00001 0.00003 0.00004 0.21827 D85 -1.34272 0.00000 0.00019 -0.00013 0.00006 -1.34266 D86 -2.76176 -0.00000 0.00004 -0.00004 -0.00000 -2.76176 D87 2.75700 0.00000 0.00009 -0.00002 0.00008 2.75708 D88 -0.00626 0.00000 0.00008 -0.00001 0.00007 -0.00619 D89 -3.13228 0.00000 0.00026 0.00003 0.00029 -3.13198 D90 3.14029 0.00000 0.00007 0.00004 0.00011 3.14041 D91 0.01428 0.00001 0.00025 0.00008 0.00033 0.01461 D92 -2.12450 -0.00001 -0.00018 -0.00018 -0.00036 -2.12485 D93 1.14780 0.00000 -0.00017 0.00005 -0.00012 1.14768 D94 -0.40106 0.00000 -0.00004 -0.00008 -0.00013 -0.40118 D95 2.77732 0.00000 -0.00003 0.00002 -0.00001 2.77731 D96 -2.77682 -0.00000 -0.00007 0.00001 -0.00006 -2.77687 D97 0.02508 -0.00000 -0.00008 0.00009 0.00001 0.02509 D98 -3.07191 0.00000 0.00006 0.00005 0.00010 -3.07181 D99 -3.13218 -0.00000 -0.00026 0.00005 -0.00021 -3.13239 D100 0.05402 -0.00000 -0.00012 0.00001 -0.00012 0.05390 D101 -1.04216 -0.00000 -0.00004 -0.00004 -0.00008 -1.04223 D102 2.36046 0.00001 -0.00013 0.00021 0.00009 2.36054 D103 0.61977 -0.00000 -0.00008 0.00000 -0.00007 0.61969 D104 -2.77638 0.00001 0.00007 0.00005 0.00012 -2.77626 D105 2.77849 0.00000 0.00006 0.00004 0.00010 2.77859 D106 -0.09830 -0.00001 -0.00005 -0.00010 -0.00015 -0.09845 D107 -1.69572 0.00000 -0.00001 0.00007 0.00006 -1.69566 D108 1.55925 -0.00001 -0.00025 -0.00003 -0.00029 1.55896 D109 -2.75925 0.00000 0.00000 -0.00002 -0.00001 -2.75926 D110 2.76632 -0.00000 -0.00008 -0.00001 -0.00009 2.76624 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001426 0.001800 YES RMS Displacement 0.000261 0.001200 YES Predicted change in Energy=-5.653657D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0093 -DE/DX = 0.0 ! ! R2 R(1,28) 2.2435 -DE/DX = 0.0 ! ! R3 R(2,3) 2.2577 -DE/DX = 0.0 ! ! R4 R(3,4) 2.0078 -DE/DX = 0.0 ! ! R5 R(4,28) 2.2447 -DE/DX = 0.0 ! ! R6 R(5,8) 1.8294 -DE/DX = 0.0 ! ! R7 R(5,14) 1.1027 -DE/DX = 0.0 ! ! R8 R(5,15) 1.1012 -DE/DX = 0.0 ! ! R9 R(5,16) 1.1014 -DE/DX = 0.0 ! ! R10 R(6,8) 1.8238 -DE/DX = 0.0 ! ! R11 R(6,17) 1.1021 -DE/DX = 0.0 ! ! R12 R(6,18) 1.1019 -DE/DX = 0.0 ! ! R13 R(6,19) 1.1006 -DE/DX = 0.0 ! ! R14 R(7,8) 1.8263 -DE/DX = 0.0 ! ! R15 R(7,20) 1.1023 -DE/DX = 0.0 ! ! R16 R(7,21) 1.1007 -DE/DX = 0.0 ! ! R17 R(7,22) 1.1017 -DE/DX = 0.0 ! ! R18 R(8,28) 2.2462 -DE/DX = 0.0 ! ! R19 R(9,10) 1.423 -DE/DX = 0.0 ! ! R20 R(9,13) 1.4212 -DE/DX = 0.0 ! ! R21 R(9,23) 1.087 -DE/DX = 0.0 ! ! R22 R(9,28) 2.2265 -DE/DX = 0.0 ! ! R23 R(10,11) 1.4326 -DE/DX = 0.0 ! ! R24 R(10,24) 1.0892 -DE/DX = 0.0 ! ! R25 R(10,28) 2.1646 -DE/DX = 0.0 ! ! R26 R(11,12) 1.4335 -DE/DX = 0.0 ! ! R27 R(11,25) 1.09 -DE/DX = 0.0 ! ! R28 R(11,28) 2.0967 -DE/DX = 0.0 ! ! R29 R(12,13) 1.4348 -DE/DX = 0.0 ! ! R30 R(12,27) 1.0884 -DE/DX = 0.0 ! ! R31 R(12,28) 2.0899 -DE/DX = 0.0 ! ! R32 R(13,26) 1.0893 -DE/DX = 0.0 ! ! R33 R(13,28) 2.1485 -DE/DX = 0.0 ! ! A1 A(2,1,28) 94.4134 -DE/DX = 0.0 ! ! A2 A(1,2,3) 102.8375 -DE/DX = 0.0 ! ! A3 A(2,3,4) 103.0078 -DE/DX = 0.0 ! ! A4 A(3,4,28) 95.5361 -DE/DX = 0.0 ! ! A5 A(8,5,14) 110.7011 -DE/DX = 0.0 ! ! A6 A(8,5,15) 109.9717 -DE/DX = 0.0 ! ! A7 A(8,5,16) 109.6881 -DE/DX = 0.0 ! ! A8 A(14,5,15) 109.2435 -DE/DX = 0.0 ! ! A9 A(14,5,16) 108.86 -DE/DX = 0.0 ! ! A10 A(15,5,16) 108.3306 -DE/DX = 0.0 ! ! A11 A(8,6,17) 110.5019 -DE/DX = 0.0 ! ! A12 A(8,6,18) 108.9111 -DE/DX = 0.0 ! ! A13 A(8,6,19) 110.181 -DE/DX = 0.0 ! ! A14 A(17,6,18) 109.6329 -DE/DX = 0.0 ! ! A15 A(17,6,19) 109.2917 -DE/DX = 0.0 ! ! A16 A(18,6,19) 108.2859 -DE/DX = 0.0 ! ! A17 A(8,7,20) 110.2557 -DE/DX = 0.0 ! ! A18 A(8,7,21) 110.0767 -DE/DX = 0.0 ! ! A19 A(8,7,22) 109.9455 -DE/DX = 0.0 ! ! A20 A(20,7,21) 109.2773 -DE/DX = 0.0 ! ! A21 A(20,7,22) 108.8019 -DE/DX = 0.0 ! ! A22 A(21,7,22) 108.446 -DE/DX = 0.0 ! ! A23 A(5,8,6) 101.5981 -DE/DX = 0.0 ! ! A24 A(5,8,7) 101.5908 -DE/DX = 0.0 ! ! A25 A(5,8,28) 113.9305 -DE/DX = 0.0 ! ! A26 A(6,8,7) 102.7219 -DE/DX = 0.0 ! ! A27 A(6,8,28) 118.2882 -DE/DX = 0.0 ! ! A28 A(7,8,28) 116.3289 -DE/DX = 0.0 ! ! A29 A(10,9,13) 107.5367 -DE/DX = 0.0 ! ! A30 A(10,9,23) 126.2189 -DE/DX = 0.0 ! ! A31 A(13,9,23) 126.1552 -DE/DX = 0.0 ! ! A32 A(23,9,28) 125.838 -DE/DX = 0.0 ! ! A33 A(9,10,11) 108.7907 -DE/DX = 0.0 ! ! A34 A(9,10,24) 125.5088 -DE/DX = 0.0 ! ! A35 A(11,10,24) 125.6261 -DE/DX = 0.0 ! ! A36 A(24,10,28) 122.2306 -DE/DX = 0.0 ! ! A37 A(10,11,12) 107.4408 -DE/DX = 0.0 ! ! A38 A(10,11,25) 126.4679 -DE/DX = 0.0 ! ! A39 A(12,11,25) 126.0906 -DE/DX = 0.0 ! ! A40 A(25,11,28) 122.962 -DE/DX = 0.0 ! ! A41 A(11,12,13) 107.4959 -DE/DX = 0.0 ! ! A42 A(11,12,27) 126.0462 -DE/DX = 0.0 ! ! A43 A(13,12,27) 126.4512 -DE/DX = 0.0 ! ! A44 A(27,12,28) 122.0377 -DE/DX = 0.0 ! ! A45 A(9,13,12) 108.6997 -DE/DX = 0.0 ! ! A46 A(9,13,26) 125.422 -DE/DX = 0.0 ! ! A47 A(12,13,26) 125.8245 -DE/DX = 0.0 ! ! A48 A(26,13,28) 121.7851 -DE/DX = 0.0 ! ! A49 A(1,28,4) 89.4138 -DE/DX = 0.0 ! ! A50 A(1,28,8) 92.2918 -DE/DX = 0.0 ! ! A51 A(1,28,9) 107.5916 -DE/DX = 0.0 ! ! A52 A(1,28,10) 144.4809 -DE/DX = 0.0 ! ! A53 A(1,28,11) 153.2461 -DE/DX = 0.0 ! ! A54 A(1,28,12) 113.2021 -DE/DX = 0.0 ! ! A55 A(1,28,13) 92.0663 -DE/DX = 0.0 ! ! A56 A(4,28,8) 88.0495 -DE/DX = 0.0 ! ! A57 A(4,28,9) 103.9411 -DE/DX = 0.0 ! ! A58 A(4,28,10) 92.7008 -DE/DX = 0.0 ! ! A59 A(4,28,11) 117.1443 -DE/DX = 0.0 ! ! A60 A(4,28,12) 156.6778 -DE/DX = 0.0 ! ! A61 A(4,28,13) 139.6145 -DE/DX = 0.0 ! ! A62 A(8,28,9) 156.6218 -DE/DX = 0.0 ! ! A63 A(8,28,10) 123.2065 -DE/DX = 0.0 ! ! A64 A(8,28,11) 91.8242 -DE/DX = 0.0 ! ! A65 A(8,28,12) 96.2876 -DE/DX = 0.0 ! ! A66 A(8,28,13) 132.1592 -DE/DX = 0.0 ! ! A67 A(9,28,11) 64.8862 -DE/DX = 0.0 ! ! A68 A(9,28,12) 64.9618 -DE/DX = 0.0 ! ! A69 A(10,28,12) 65.759 -DE/DX = 0.0 ! ! A70 A(10,28,13) 64.271 -DE/DX = 0.0 ! ! A71 A(11,28,13) 66.0199 -DE/DX = 0.0 ! ! D1 D(28,1,2,3) -43.7701 -DE/DX = 0.0 ! ! D2 D(2,1,28,4) 66.9351 -DE/DX = 0.0 ! ! D3 D(2,1,28,8) 154.9595 -DE/DX = 0.0 ! ! D4 D(2,1,28,9) -37.5136 -DE/DX = 0.0 ! ! D5 D(2,1,28,10) -26.8938 -DE/DX = 0.0 ! ! D6 D(2,1,28,11) -106.4046 -DE/DX = 0.0 ! ! D7 D(2,1,28,12) -107.2005 -DE/DX = 0.0 ! ! D8 D(2,1,28,13) -72.6941 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 2.5497 -DE/DX = 0.0 ! ! D10 D(2,3,4,28) 39.969 -DE/DX = 0.0 ! ! D11 D(3,4,28,1) -65.5589 -DE/DX = 0.0 ! ! D12 D(3,4,28,8) -157.8721 -DE/DX = 0.0 ! ! D13 D(3,4,28,9) 42.4328 -DE/DX = 0.0 ! ! D14 D(3,4,28,10) 78.9679 -DE/DX = 0.0 ! ! D15 D(3,4,28,11) 111.0774 -DE/DX = 0.0 ! ! D16 D(3,4,28,12) 100.7193 -DE/DX = 0.0 ! ! D17 D(3,4,28,13) 26.9413 -DE/DX = 0.0 ! ! D18 D(14,5,8,6) 57.0486 -DE/DX = 0.0 ! ! D19 D(14,5,8,7) -48.7099 -DE/DX = 0.0 ! ! D20 D(14,5,8,28) -174.6088 -DE/DX = 0.0 ! ! D21 D(15,5,8,6) 177.8594 -DE/DX = 0.0 ! ! D22 D(15,5,8,7) 72.1009 -DE/DX = 0.0 ! ! D23 D(15,5,8,28) -53.798 -DE/DX = 0.0 ! ! D24 D(16,5,8,6) -63.0997 -DE/DX = 0.0 ! ! D25 D(16,5,8,7) -168.8582 -DE/DX = 0.0 ! ! D26 D(16,5,8,28) 65.2429 -DE/DX = 0.0 ! ! D27 D(17,6,8,5) -47.0592 -DE/DX = 0.0 ! ! D28 D(17,6,8,7) 57.8095 -DE/DX = 0.0 ! ! D29 D(17,6,8,28) -172.5587 -DE/DX = 0.0 ! ! D30 D(18,6,8,5) 73.4239 -DE/DX = 0.0 ! ! D31 D(18,6,8,7) 178.2926 -DE/DX = 0.0 ! ! D32 D(18,6,8,28) -52.0756 -DE/DX = 0.0 ! ! D33 D(19,6,8,5) -167.938 -DE/DX = 0.0 ! ! D34 D(19,6,8,7) -63.0693 -DE/DX = 0.0 ! ! D35 D(19,6,8,28) 66.5624 -DE/DX = 0.0 ! ! D36 D(20,7,8,5) 53.9683 -DE/DX = 0.0 ! ! D37 D(20,7,8,6) -50.906 -DE/DX = 0.0 ! ! D38 D(20,7,8,28) 178.2663 -DE/DX = 0.0 ! ! D39 D(21,7,8,5) 174.6019 -DE/DX = 0.0 ! ! D40 D(21,7,8,6) 69.7276 -DE/DX = 0.0 ! ! D41 D(21,7,8,28) -61.1001 -DE/DX = 0.0 ! ! D42 D(22,7,8,5) -65.9909 -DE/DX = 0.0 ! ! D43 D(22,7,8,6) -170.8653 -DE/DX = 0.0 ! ! D44 D(22,7,8,28) 58.307 -DE/DX = 0.0 ! ! D45 D(5,8,28,1) -139.3977 -DE/DX = 0.0 ! ! D46 D(5,8,28,4) -50.0627 -DE/DX = 0.0 ! ! D47 D(5,8,28,9) 71.8579 -DE/DX = 0.0 ! ! D48 D(5,8,28,10) 41.8891 -DE/DX = 0.0 ! ! D49 D(5,8,28,11) 67.0437 -DE/DX = 0.0 ! ! D50 D(5,8,28,12) 106.9562 -DE/DX = 0.0 ! ! D51 D(5,8,28,13) 125.7312 -DE/DX = 0.0 ! ! D52 D(6,8,28,1) -20.1481 -DE/DX = 0.0 ! ! D53 D(6,8,28,4) 69.1869 -DE/DX = 0.0 ! ! D54 D(6,8,28,9) -168.8925 -DE/DX = 0.0 ! ! D55 D(6,8,28,10) 161.1387 -DE/DX = 0.0 ! ! D56 D(6,8,28,11) -173.7067 -DE/DX = 0.0 ! ! D57 D(6,8,28,12) -133.7942 -DE/DX = 0.0 ! ! D58 D(6,8,28,13) -115.0192 -DE/DX = 0.0 ! ! D59 D(7,8,28,1) 102.9008 -DE/DX = 0.0 ! ! D60 D(7,8,28,4) -167.7643 -DE/DX = 0.0 ! ! D61 D(7,8,28,9) -45.8437 -DE/DX = 0.0 ! ! D62 D(7,8,28,10) -75.8125 -DE/DX = 0.0 ! ! D63 D(7,8,28,11) -50.6579 -DE/DX = 0.0 ! ! D64 D(7,8,28,12) -10.7454 -DE/DX = 0.0 ! ! D65 D(7,8,28,13) 8.0296 -DE/DX = 0.0 ! ! D66 D(13,9,10,11) 1.7317 -DE/DX = 0.0 ! ! D67 D(13,9,10,24) -175.27 -DE/DX = 0.0 ! ! D68 D(23,9,10,11) 178.4578 -DE/DX = 0.0 ! ! D69 D(23,9,10,24) 1.4561 -DE/DX = 0.0 ! ! D70 D(10,9,13,12) -1.9551 -DE/DX = 0.0 ! ! D71 D(10,9,13,26) 175.502 -DE/DX = 0.0 ! ! D72 D(23,9,13,12) -178.6839 -DE/DX = 0.0 ! ! D73 D(23,9,13,26) -1.2267 -DE/DX = 0.0 ! ! D74 D(23,9,28,1) 49.8584 -DE/DX = 0.0 ! ! D75 D(23,9,28,4) -44.0205 -DE/DX = 0.0 ! ! D76 D(23,9,28,8) -163.0895 -DE/DX = 0.0 ! ! D77 D(23,9,28,11) -157.774 -DE/DX = 0.0 ! ! D78 D(23,9,28,12) 157.8013 -DE/DX = 0.0 ! ! D79 D(9,10,11,12) -0.8475 -DE/DX = 0.0 ! ! D80 D(9,10,11,25) 178.8666 -DE/DX = 0.0 ! ! D81 D(24,10,11,12) 176.1498 -DE/DX = 0.0 ! ! D82 D(24,10,11,25) -4.1361 -DE/DX = 0.0 ! ! D83 D(24,10,28,1) 105.2815 -DE/DX = 0.0 ! ! D84 D(24,10,28,4) 12.5039 -DE/DX = 0.0 ! ! D85 D(24,10,28,8) -76.9319 -DE/DX = 0.0 ! ! D86 D(24,10,28,12) -158.2369 -DE/DX = 0.0 ! ! D87 D(24,10,28,13) 157.9647 -DE/DX = 0.0 ! ! D88 D(10,11,12,13) -0.3589 -DE/DX = 0.0 ! ! D89 D(10,11,12,27) -179.4663 -DE/DX = 0.0 ! ! D90 D(25,11,12,13) 179.9256 -DE/DX = 0.0 ! ! D91 D(25,11,12,27) 0.8182 -DE/DX = 0.0 ! ! D92 D(25,11,28,1) -121.7247 -DE/DX = 0.0 ! ! D93 D(25,11,28,4) 65.764 -DE/DX = 0.0 ! ! D94 D(25,11,28,8) -22.9789 -DE/DX = 0.0 ! ! D95 D(25,11,28,9) 159.1288 -DE/DX = 0.0 ! ! D96 D(25,11,28,13) -159.0999 -DE/DX = 0.0 ! ! D97 D(11,12,13,9) 1.4368 -DE/DX = 0.0 ! ! D98 D(11,12,13,26) -176.0076 -DE/DX = 0.0 ! ! D99 D(27,12,13,9) -179.4605 -DE/DX = 0.0 ! ! D100 D(27,12,13,26) 3.0952 -DE/DX = 0.0 ! ! D101 D(27,12,28,1) -59.7112 -DE/DX = 0.0 ! ! D102 D(27,12,28,4) 135.2442 -DE/DX = 0.0 ! ! D103 D(27,12,28,8) 35.5099 -DE/DX = 0.0 ! ! D104 D(27,12,28,9) -159.075 -DE/DX = 0.0 ! ! D105 D(27,12,28,10) 159.1958 -DE/DX = 0.0 ! ! D106 D(26,13,28,1) -5.6323 -DE/DX = 0.0 ! ! D107 D(26,13,28,4) -97.1574 -DE/DX = 0.0 ! ! D108 D(26,13,28,8) 89.3385 -DE/DX = 0.0 ! ! D109 D(26,13,28,10) -158.0936 -DE/DX = 0.0 ! ! D110 D(26,13,28,11) 158.4987 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.933130 -0.809177 -1.495891 2 16 0 -2.770019 -0.337148 -0.832208 3 16 0 -2.547321 -0.487056 1.409524 4 16 0 -0.603613 -0.933589 1.641725 5 6 0 2.778548 -1.129609 1.522056 6 6 0 1.842027 -2.500171 -0.771184 7 6 0 3.374978 -0.112980 -1.053916 8 15 0 1.986092 -0.812143 -0.095982 9 6 0 -1.066147 2.300649 0.326465 10 6 0 -0.037509 2.188467 1.303378 11 6 0 1.228354 2.125909 0.635503 12 6 0 0.973577 2.180540 -0.774137 13 6 0 -0.447456 2.267446 -0.952605 14 1 0 3.732109 -1.667374 1.390230 15 1 0 2.967772 -0.177225 2.041509 16 1 0 2.109653 -1.739476 2.149539 17 1 0 2.792232 -3.045809 -0.652449 18 1 0 1.040035 -3.032205 -0.234583 19 1 0 1.576253 -2.460797 -1.838477 20 1 0 4.240389 -0.795026 -1.024540 21 1 0 3.071256 0.043842 -2.100178 22 1 0 3.673765 0.858333 -0.628325 23 1 0 -2.134635 2.344677 0.521038 24 1 0 -0.192125 2.109460 2.378661 25 1 0 2.207751 2.054940 1.108717 26 1 0 -0.971545 2.263080 -1.907501 27 1 0 1.723395 2.145956 -1.562312 28 25 0 0.129569 0.446020 0.029963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.009340 0.000000 3 S 3.339283 2.257748 0.000000 4 S 3.157324 3.342065 2.007812 0.000000 5 C 4.794501 6.079239 5.365670 3.389950 0.000000 6 C 3.329589 5.094444 5.298537 3.775906 2.830982 7 C 4.386323 6.153080 6.425114 4.875353 2.832825 8 P 3.237532 4.836139 4.787908 3.121050 1.829431 9 C 3.606895 3.347189 3.337393 3.521952 5.289404 10 C 4.198084 4.290229 3.669992 3.190953 4.357480 11 C 4.222510 4.920144 4.656438 3.705282 3.713149 12 C 3.618683 4.511833 4.927592 4.245199 4.414466 13 C 3.161748 3.491805 4.192417 4.123294 5.298210 14 H 5.552536 6.999029 6.389426 4.404564 1.102655 15 H 5.303735 6.419195 5.559825 3.672425 1.101215 16 H 4.838714 5.887999 4.878892 2.875612 1.101405 17 H 4.426313 6.189329 6.269751 4.610475 2.898358 18 H 3.228953 4.704997 4.695742 3.259801 3.118987 19 H 3.023610 4.940905 5.607943 4.381323 3.809299 20 H 5.194967 7.027977 7.217515 5.531051 2.955347 21 H 4.138588 5.989440 6.645921 5.334967 3.818801 22 H 4.975615 6.556912 6.683174 5.163340 3.062265 23 H 3.931719 3.070370 2.996402 3.787743 6.100170 24 H 4.907105 4.789687 3.637041 3.157933 4.477749 25 H 4.985207 5.853843 5.400272 4.137532 3.261596 26 H 3.099945 3.339454 4.587916 4.790728 6.110270 27 H 3.974211 5.185521 5.831259 5.016415 4.621256 28 Mn 2.243452 3.124788 3.152706 2.244695 3.424331 6 7 8 9 10 6 C 0.000000 7 C 2.851063 0.000000 8 P 1.823757 1.826327 0.000000 9 C 5.719282 5.239719 4.379967 0.000000 10 C 5.460750 4.743265 3.880313 1.423039 0.000000 11 C 4.874011 3.531962 3.121120 2.321805 1.432613 12 C 4.760596 3.332452 3.231290 2.320824 2.310503 13 C 5.291958 4.504186 4.017441 1.421232 2.294286 14 H 2.989594 2.918482 2.447207 6.316650 5.393058 15 H 3.817673 3.122756 2.436326 5.035250 3.895260 16 H 3.030001 3.809024 2.432608 5.452698 4.555769 17 H 1.102138 3.016994 2.439012 6.665582 6.263412 18 H 1.101904 3.826897 2.417211 5.761086 5.548138 19 H 1.100591 3.059933 2.433581 5.860088 5.838761 20 H 2.953616 1.102265 2.438107 6.290290 5.711466 21 H 3.122376 1.100683 2.434562 5.300932 5.084095 22 H 3.828214 1.101749 2.433541 5.045659 4.390249 23 H 6.399706 6.235094 5.227487 1.086951 2.243746 24 H 5.942053 5.426421 4.405026 2.238744 1.089211 25 H 4.941338 3.277084 3.117787 3.375012 2.257635 26 H 5.647651 5.026582 4.635323 2.236284 3.344807 27 H 4.714494 2.844114 3.312022 3.372382 3.363744 28 Mn 3.500627 3.466980 2.246223 2.226500 2.164630 11 12 13 14 15 11 C 0.000000 12 C 1.433521 0.000000 13 C 2.313106 1.434830 0.000000 14 H 4.607320 5.205808 6.200036 0.000000 15 H 3.210429 4.178963 5.157995 1.796920 0.000000 16 H 4.243842 5.020466 5.676049 1.792795 1.785685 17 H 5.554386 5.535074 6.230277 2.637421 3.939162 18 H 5.234373 5.241016 5.551080 3.427834 4.128884 19 H 5.222977 4.799797 5.218855 3.962548 4.712252 20 H 4.512201 4.425919 5.599983 2.617337 3.376668 21 H 3.900672 3.274770 4.317716 3.943087 4.148873 22 H 3.030519 3.010068 4.367519 3.233754 2.949376 23 H 3.372041 3.371261 2.241464 7.160359 5.891212 24 H 2.248695 3.362149 3.344769 5.535439 3.915041 25 H 1.090040 2.254796 3.368135 4.032187 2.535801 26 H 3.365300 2.252737 1.089273 6.960450 6.088348 27 H 2.252967 1.088414 2.258119 5.224359 4.464658 28 Mn 2.096673 2.089853 2.148486 4.392614 3.534141 16 17 18 19 20 16 H 0.000000 17 H 3.166000 0.000000 18 H 2.915351 1.801387 0.000000 19 H 4.087676 1.796527 1.785081 0.000000 20 H 3.937868 2.702153 3.983876 3.245752 0.000000 21 H 4.707972 3.423407 4.131389 2.928607 1.796544 22 H 4.112371 4.002500 4.714643 4.108607 1.792107 23 H 6.111162 7.396515 6.289702 6.513876 7.272378 24 H 4.490544 6.683622 5.897794 6.465188 6.298015 25 H 3.935800 5.427795 5.389533 5.429238 4.099355 26 H 6.478720 6.627629 5.906366 5.367593 6.107036 27 H 5.387358 5.378168 5.389175 4.617369 3.908176 28 Mn 3.631767 4.443909 3.605133 3.746137 4.421653 21 22 23 24 25 21 H 0.000000 22 H 1.786830 0.000000 23 H 6.266252 6.104733 0.000000 24 H 5.914087 5.054937 2.698043 0.000000 25 H 3.884220 2.568731 4.391542 2.715720 0.000000 26 H 4.615883 5.018815 2.693927 4.359160 4.387348 27 H 2.554390 2.516793 4.389105 4.381988 2.716116 28 Mn 3.654144 3.628315 2.995442 2.896015 2.840982 26 27 28 26 H 0.000000 27 H 2.719481 0.000000 28 Mn 2.875400 2.822305 0.000000 Stoichiometry C8H14MnPS4 Framework group C1[X(C8H14MnPS4)] Deg. of freedom 78 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 -0.728584 -0.875316 -1.644891 2 16 0 -2.648678 -0.652841 -1.096085 3 16 0 -2.553033 -0.841606 1.151724 4 16 0 -0.587716 -1.052611 1.504303 5 6 0 2.793172 -0.827716 1.608141 6 6 0 2.183551 -2.233390 -0.772385 7 6 0 3.421949 0.331547 -0.898978 8 15 0 2.072571 -0.561537 -0.052191 9 6 0 -1.364575 2.138336 0.232105 10 6 0 -0.394656 2.124109 1.273303 11 6 0 0.909280 2.237748 0.690880 12 6 0 0.740468 2.303028 -0.731169 13 6 0 -0.665949 2.219928 -1.002871 14 1 0 3.812792 -1.239978 1.529002 15 1 0 2.828565 0.124645 2.159892 16 1 0 2.166709 -1.533777 2.175693 17 1 0 3.184786 -2.661412 -0.601989 18 1 0 1.421424 -2.875871 -0.302735 19 1 0 1.983832 -2.194895 -1.854019 20 1 0 4.361950 -0.239522 -0.826410 21 1 0 3.168671 0.481249 -1.959612 22 1 0 3.569476 1.318975 -0.433069 23 1 0 -2.440468 2.044816 0.355282 24 1 0 -0.606750 1.994384 2.333760 25 1 0 1.857560 2.273502 1.227233 26 1 0 -1.123180 2.179901 -1.990724 27 1 0 1.537667 2.384601 -1.467690 28 25 0 0.069485 0.454516 -0.023869 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5653421 0.3621236 0.3243869 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -235.06729 -88.61742 -88.61649 -88.59833 -88.59580 Alpha occ. eigenvalues -- -76.83945 -27.15683 -23.35712 -23.35053 -23.33496 Alpha occ. eigenvalues -- -10.16716 -10.16518 -10.16411 -10.16195 -10.15820 Alpha occ. eigenvalues -- -10.14180 -10.13954 -10.13775 -7.95044 -7.94949 Alpha occ. eigenvalues -- -7.93288 -7.93042 -6.57950 -5.89186 -5.89097 Alpha occ. eigenvalues -- -5.88691 -5.88604 -5.87852 -5.87742 -5.87399 Alpha occ. eigenvalues -- -5.87157 -5.86555 -5.86466 -5.86303 -5.86220 Alpha occ. eigenvalues -- -4.70262 -4.70249 -4.69816 -3.16331 -2.03821 Alpha occ. eigenvalues -- -2.03093 -2.00133 -0.90138 -0.79437 -0.76949 Alpha occ. eigenvalues -- -0.74002 -0.72366 -0.72194 -0.69583 -0.69346 Alpha occ. eigenvalues -- -0.62087 -0.54508 -0.54358 -0.54198 -0.52416 Alpha occ. eigenvalues -- -0.52207 -0.43725 -0.42001 -0.41704 -0.40752 Alpha occ. eigenvalues -- -0.39713 -0.39160 -0.38983 -0.38574 -0.37846 Alpha occ. eigenvalues -- -0.37387 -0.37003 -0.36803 -0.36198 -0.33283 Alpha occ. eigenvalues -- -0.33135 -0.32756 -0.32356 -0.30861 -0.28323 Alpha occ. eigenvalues -- -0.27660 -0.26450 -0.24605 -0.23751 -0.23302 Alpha occ. eigenvalues -- -0.18681 -0.17335 -0.16553 Alpha virt. eigenvalues -- -0.14303 -0.09119 -0.04910 -0.04612 -0.03861 Alpha virt. eigenvalues -- 0.00049 0.00950 0.02021 0.02962 0.04159 Alpha virt. eigenvalues -- 0.04783 0.05394 0.05872 0.06635 0.06981 Alpha virt. eigenvalues -- 0.08331 0.08769 0.09179 0.09506 0.10121 Alpha virt. eigenvalues -- 0.10571 0.11137 0.12005 0.12498 0.12593 Alpha virt. eigenvalues -- 0.13466 0.14299 0.14963 0.15390 0.15754 Alpha virt. eigenvalues -- 0.16432 0.17140 0.17942 0.18512 0.18806 Alpha virt. eigenvalues -- 0.19270 0.19709 0.19933 0.20647 0.21230 Alpha virt. eigenvalues -- 0.22123 0.23306 0.23705 0.24044 0.24563 Alpha virt. eigenvalues -- 0.24894 0.25767 0.27076 0.27404 0.28245 Alpha virt. eigenvalues -- 0.28359 0.29078 0.29987 0.30619 0.31029 Alpha virt. eigenvalues -- 0.31329 0.31683 0.32920 0.33775 0.34192 Alpha virt. eigenvalues -- 0.34864 0.35316 0.36076 0.36686 0.37066 Alpha virt. eigenvalues -- 0.37542 0.37961 0.38795 0.39715 0.40219 Alpha virt. eigenvalues -- 0.40567 0.41274 0.41774 0.42168 0.42738 Alpha virt. eigenvalues -- 0.43168 0.43581 0.43776 0.44355 0.44789 Alpha virt. eigenvalues -- 0.45219 0.45787 0.46491 0.46660 0.47518 Alpha virt. eigenvalues -- 0.47751 0.49062 0.49421 0.49736 0.50451 Alpha virt. eigenvalues -- 0.51523 0.51947 0.52913 0.53517 0.53769 Alpha virt. eigenvalues -- 0.54351 0.55471 0.56046 0.56968 0.57540 Alpha virt. eigenvalues -- 0.57815 0.58385 0.59044 0.59973 0.60192 Alpha virt. eigenvalues -- 0.61313 0.61454 0.62716 0.63585 0.64300 Alpha virt. eigenvalues -- 0.65073 0.65996 0.67137 0.67755 0.67934 Alpha virt. eigenvalues -- 0.68872 0.69769 0.71483 0.72252 0.72852 Alpha virt. eigenvalues -- 0.73157 0.75357 0.75671 0.76114 0.76887 Alpha virt. eigenvalues -- 0.77752 0.78970 0.80306 0.81139 0.81742 Alpha virt. eigenvalues -- 0.83301 0.84709 0.84837 0.85816 0.86681 Alpha virt. eigenvalues -- 0.89037 0.89449 0.90461 0.91450 0.92541 Alpha virt. eigenvalues -- 0.93795 0.95551 0.95883 0.96289 0.97109 Alpha virt. eigenvalues -- 0.97759 0.97988 0.99382 1.01382 1.01683 Alpha virt. eigenvalues -- 1.02311 1.02877 1.03658 1.04648 1.04966 Alpha virt. eigenvalues -- 1.05934 1.06550 1.07701 1.08944 1.09878 Alpha virt. eigenvalues -- 1.10382 1.10996 1.11393 1.13007 1.13300 Alpha virt. eigenvalues -- 1.14948 1.16284 1.17682 1.18916 1.20183 Alpha virt. eigenvalues -- 1.20992 1.21491 1.21948 1.23296 1.23977 Alpha virt. eigenvalues -- 1.25592 1.26170 1.27435 1.28164 1.28763 Alpha virt. eigenvalues -- 1.29862 1.30535 1.31201 1.32023 1.33475 Alpha virt. eigenvalues -- 1.34081 1.35117 1.35385 1.36621 1.38265 Alpha virt. eigenvalues -- 1.39294 1.40034 1.40884 1.41790 1.42330 Alpha virt. eigenvalues -- 1.43633 1.44865 1.45901 1.46700 1.48209 Alpha virt. eigenvalues -- 1.49033 1.50086 1.50373 1.50809 1.51762 Alpha virt. eigenvalues -- 1.52196 1.52823 1.53134 1.54479 1.55091 Alpha virt. eigenvalues -- 1.56014 1.56352 1.56711 1.57402 1.57863 Alpha virt. eigenvalues -- 1.58702 1.59516 1.59816 1.60394 1.60688 Alpha virt. eigenvalues -- 1.61060 1.61802 1.62400 1.62720 1.63770 Alpha virt. eigenvalues -- 1.63828 1.64634 1.65906 1.66766 1.67844 Alpha virt. eigenvalues -- 1.68374 1.69047 1.70130 1.70253 1.70749 Alpha virt. eigenvalues -- 1.71207 1.72867 1.73551 1.74143 1.74620 Alpha virt. eigenvalues -- 1.75198 1.75377 1.76524 1.77762 1.78138 Alpha virt. eigenvalues -- 1.78603 1.78824 1.79907 1.80082 1.81068 Alpha virt. eigenvalues -- 1.81284 1.81916 1.83739 1.83873 1.85101 Alpha virt. eigenvalues -- 1.86242 1.87121 1.87468 1.88647 1.89385 Alpha virt. eigenvalues -- 1.89890 1.90443 1.90977 1.93011 1.93249 Alpha virt. eigenvalues -- 1.94322 1.95148 1.95641 1.96560 1.96721 Alpha virt. eigenvalues -- 1.98128 1.99706 2.00629 2.01070 2.02360 Alpha virt. eigenvalues -- 2.02727 2.04075 2.04801 2.05582 2.07080 Alpha virt. eigenvalues -- 2.07938 2.08771 2.09155 2.11484 2.11815 Alpha virt. eigenvalues -- 2.12287 2.13815 2.16070 2.17551 2.19150 Alpha virt. eigenvalues -- 2.20586 2.22610 2.25238 2.26138 2.26933 Alpha virt. eigenvalues -- 2.30269 2.32384 2.32676 2.34064 2.36081 Alpha virt. eigenvalues -- 2.37857 2.38325 2.39548 2.41724 2.43456 Alpha virt. eigenvalues -- 2.44311 2.44688 2.46343 2.47366 2.48467 Alpha virt. eigenvalues -- 2.49135 2.51868 2.53748 2.54663 2.55672 Alpha virt. eigenvalues -- 2.57057 2.57302 2.60277 2.60597 2.62167 Alpha virt. eigenvalues -- 2.63244 2.64868 2.66319 2.67664 2.68659 Alpha virt. eigenvalues -- 2.71079 2.71822 2.72008 2.74147 2.74646 Alpha virt. eigenvalues -- 2.75629 2.76259 2.77142 2.78765 2.79582 Alpha virt. eigenvalues -- 2.81826 2.84253 2.87250 2.87865 2.88782 Alpha virt. eigenvalues -- 2.91144 2.91780 2.92421 2.92934 2.93630 Alpha virt. eigenvalues -- 2.93892 2.94237 2.94523 2.95948 2.96956 Alpha virt. eigenvalues -- 2.98103 2.99473 3.00088 3.02298 3.03766 Alpha virt. eigenvalues -- 3.05753 3.07939 3.09762 3.10889 3.11700 Alpha virt. eigenvalues -- 3.11951 3.12941 3.14109 3.15740 3.16813 Alpha virt. eigenvalues -- 3.18064 3.19313 3.20346 3.21279 3.22285 Alpha virt. eigenvalues -- 3.24772 3.25185 3.26027 3.28494 3.29836 Alpha virt. eigenvalues -- 3.30154 3.31259 3.32706 3.32957 3.34749 Alpha virt. eigenvalues -- 3.35063 3.36029 3.37277 3.37747 3.38712 Alpha virt. eigenvalues -- 3.40104 3.40418 3.41344 3.42029 3.43032 Alpha virt. eigenvalues -- 3.43951 3.45647 3.46334 3.47837 3.48059 Alpha virt. eigenvalues -- 3.49280 3.50693 3.53687 3.53999 3.54882 Alpha virt. eigenvalues -- 3.55986 3.56660 3.57499 3.59650 3.61832 Alpha virt. eigenvalues -- 3.63346 3.63686 3.64975 3.65815 3.66256 Alpha virt. eigenvalues -- 3.68257 3.68733 3.69531 3.70378 3.71189 Alpha virt. eigenvalues -- 3.72680 3.73107 3.74411 3.75336 3.77170 Alpha virt. eigenvalues -- 3.77700 3.79315 3.80277 3.80870 3.81828 Alpha virt. eigenvalues -- 3.82667 3.82769 3.84250 3.84813 3.85584 Alpha virt. eigenvalues -- 3.87386 3.88556 3.91360 3.91960 3.92590 Alpha virt. eigenvalues -- 3.94586 3.95241 3.96172 3.97338 3.98094 Alpha virt. eigenvalues -- 3.99344 4.00607 4.02499 4.02756 4.04789 Alpha virt. eigenvalues -- 4.09216 4.14507 4.15450 4.15853 4.16690 Alpha virt. eigenvalues -- 4.18088 4.18644 4.19656 4.21080 4.21508 Alpha virt. eigenvalues -- 4.25467 4.25890 4.26916 4.28030 4.29182 Alpha virt. eigenvalues -- 4.31107 4.32259 4.33775 4.35559 4.40558 Alpha virt. eigenvalues -- 4.41774 4.42343 4.42957 4.43821 4.45647 Alpha virt. eigenvalues -- 4.46379 4.46601 4.48641 4.50111 4.51542 Alpha virt. eigenvalues -- 4.52786 4.53374 4.54509 4.56112 4.56736 Alpha virt. eigenvalues -- 4.57409 4.57781 4.59911 4.60720 4.62069 Alpha virt. eigenvalues -- 4.64021 4.65738 4.66367 4.68105 4.69131 Alpha virt. eigenvalues -- 4.70104 4.71671 4.72220 4.72615 4.73571 Alpha virt. eigenvalues -- 4.76913 4.78409 4.78747 4.82994 4.85170 Alpha virt. eigenvalues -- 4.87024 4.88313 4.88581 4.98548 4.99582 Alpha virt. eigenvalues -- 5.00835 5.02148 5.03676 5.03957 5.04522 Alpha virt. eigenvalues -- 5.06779 5.08594 5.08975 5.12670 5.18534 Alpha virt. eigenvalues -- 5.19581 5.19763 5.21514 5.23841 5.25716 Alpha virt. eigenvalues -- 5.28110 5.30806 5.47473 5.47714 5.50087 Alpha virt. eigenvalues -- 5.51066 5.51947 5.52674 5.53078 5.54558 Alpha virt. eigenvalues -- 5.55128 5.55466 5.55857 5.56554 5.57131 Alpha virt. eigenvalues -- 5.58183 5.58995 5.59273 5.60680 5.63110 Alpha virt. eigenvalues -- 5.63202 5.64343 5.64443 5.65568 5.66631 Alpha virt. eigenvalues -- 5.68110 5.73237 5.73832 5.74569 5.79782 Alpha virt. eigenvalues -- 5.83685 5.84921 5.86724 5.99018 6.02114 Alpha virt. eigenvalues -- 6.02817 6.03356 6.04977 6.06082 6.07333 Alpha virt. eigenvalues -- 6.09104 6.17398 6.20904 6.23669 6.24491 Alpha virt. eigenvalues -- 6.30218 6.31547 6.36987 6.60804 6.63350 Alpha virt. eigenvalues -- 6.94510 6.96226 6.96271 6.98412 7.00371 Alpha virt. eigenvalues -- 7.02099 7.02617 7.04099 7.04902 7.05620 Alpha virt. eigenvalues -- 7.07239 7.07596 7.08411 7.11063 7.13484 Alpha virt. eigenvalues -- 7.15516 7.16330 7.16979 7.18330 7.19734 Alpha virt. eigenvalues -- 7.26490 7.46672 7.47857 7.48726 7.49730 Alpha virt. eigenvalues -- 7.51449 7.52293 7.53894 7.61841 7.65012 Alpha virt. eigenvalues -- 8.16462 8.20102 8.22515 8.34552 8.36009 Alpha virt. eigenvalues -- 8.45422 8.57742 8.60981 8.63513 8.70197 Alpha virt. eigenvalues -- 9.17832 9.20885 9.24476 9.30555 9.32096 Alpha virt. eigenvalues -- 9.44217 9.53220 9.61025 9.66146 9.72346 Alpha virt. eigenvalues -- 9.75604 9.76365 16.13031 19.28242 19.32341 Alpha virt. eigenvalues -- 19.70660 19.73979 23.23168 23.48228 23.48843 Alpha virt. eigenvalues -- 23.73464 23.75622 23.88180 23.88830 23.93206 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 16.255772 0.320578 -0.060922 -0.053559 0.003345 -0.010279 2 S 0.320578 16.007960 0.111825 -0.062541 0.000103 -0.000978 3 S -0.060922 0.111825 15.997865 0.317351 0.000194 0.000584 4 S -0.053559 -0.062541 0.317351 16.262210 -0.015274 -0.013520 5 C 0.003345 0.000103 0.000194 -0.015274 5.030005 -0.050115 6 C -0.010279 -0.000978 0.000584 -0.013520 -0.050115 5.043027 7 C -0.004062 -0.000061 0.000013 0.002986 -0.045862 -0.042075 8 P -0.023706 0.005143 0.006020 0.032428 0.398399 0.336391 9 C -0.008304 -0.026936 -0.034246 -0.012176 0.000731 -0.000142 10 C -0.028635 0.017773 -0.016356 0.058961 -0.005960 0.000534 11 C 0.024213 -0.008653 0.007574 -0.093477 0.002960 0.001332 12 C -0.112140 0.009432 -0.009115 0.025792 -0.007515 0.002828 13 C 0.050891 -0.024347 0.004687 -0.035925 -0.000409 -0.000064 14 H -0.000143 0.000004 0.000012 0.000571 0.385548 -0.005644 15 H -0.000183 0.000012 0.000049 -0.002523 0.399573 0.008094 16 H -0.000109 0.000004 -0.000274 0.008005 0.400260 -0.005578 17 H 0.001469 -0.000014 0.000006 -0.000107 -0.007437 0.386832 18 H -0.002399 0.000003 -0.000635 0.012711 -0.004571 0.394198 19 H 0.002074 0.000053 0.000047 0.000052 0.006401 0.402329 20 H 0.000017 0.000003 0.000001 -0.000105 -0.005691 -0.008076 21 H 0.000311 0.000023 0.000009 -0.000119 0.006610 -0.003907 22 H -0.000038 0.000003 0.000004 0.000051 -0.002700 0.007190 23 H -0.002731 0.002245 0.010874 -0.005820 -0.000024 -0.000008 24 H 0.000136 0.000751 0.001648 0.004521 0.000234 -0.000011 25 H 0.000314 0.000049 0.000122 -0.000687 -0.001736 0.000305 26 H 0.002421 0.006005 0.000477 0.000439 0.000009 -0.000047 27 H -0.000612 0.000241 0.000077 0.000095 0.000111 -0.000044 28 Mn 0.069346 -0.175276 -0.160634 -0.006456 -0.057496 -0.030483 7 8 9 10 11 12 1 S -0.004062 -0.023706 -0.008304 -0.028635 0.024213 -0.112140 2 S -0.000061 0.005143 -0.026936 0.017773 -0.008653 0.009432 3 S 0.000013 0.006020 -0.034246 -0.016356 0.007574 -0.009115 4 S 0.002986 0.032428 -0.012176 0.058961 -0.093477 0.025792 5 C -0.045862 0.398399 0.000731 -0.005960 0.002960 -0.007515 6 C -0.042075 0.336391 -0.000142 0.000534 0.001332 0.002828 7 C 5.031738 0.340282 -0.000220 -0.002266 0.003037 -0.013856 8 P 0.340282 13.955498 0.015708 -0.095239 0.073278 -0.051971 9 C -0.000220 0.015708 4.933527 0.377855 0.048578 -0.078435 10 C -0.002266 -0.095239 0.377855 5.318753 0.032734 0.357899 11 C 0.003037 0.073278 0.048578 0.032734 5.574007 -0.140154 12 C -0.013856 -0.051971 -0.078435 0.357899 -0.140154 5.809637 13 C 0.002753 -0.043797 0.490801 -0.197187 0.208999 0.124533 14 H -0.008136 0.000821 -0.000023 0.000059 -0.000043 0.000295 15 H -0.004600 -0.009226 0.000100 -0.002449 0.004056 0.001025 16 H 0.007169 -0.010869 0.000127 -0.000683 0.001342 -0.000889 17 H -0.007041 0.002977 0.000003 0.000007 -0.000140 0.000107 18 H 0.007810 -0.008587 0.000161 -0.000276 0.000530 -0.000675 19 H -0.004446 -0.007809 0.000039 -0.000045 0.000114 0.000069 20 H 0.384742 0.000385 0.000023 -0.000121 0.000365 0.000681 21 H 0.406578 -0.013238 0.000131 -0.000175 0.000319 -0.005573 22 H 0.401512 -0.004710 -0.000395 -0.000042 0.005960 -0.003365 23 H 0.000018 -0.000115 0.390468 -0.017847 0.007662 0.003942 24 H -0.000025 0.000912 -0.029470 0.392193 -0.012909 -0.000266 25 H -0.000158 0.004518 -0.001173 -0.031461 0.450329 -0.054639 26 H 0.000099 0.001034 -0.032830 0.008041 -0.005050 -0.006579 27 H 0.001977 -0.011139 -0.000423 0.012858 -0.039775 0.424658 28 Mn -0.026787 -0.129037 0.045311 -0.127310 0.040618 -0.158912 13 14 15 16 17 18 1 S 0.050891 -0.000143 -0.000183 -0.000109 0.001469 -0.002399 2 S -0.024347 0.000004 0.000012 0.000004 -0.000014 0.000003 3 S 0.004687 0.000012 0.000049 -0.000274 0.000006 -0.000635 4 S -0.035925 0.000571 -0.002523 0.008005 -0.000107 0.012711 5 C -0.000409 0.385548 0.399573 0.400260 -0.007437 -0.004571 6 C -0.000064 -0.005644 0.008094 -0.005578 0.386832 0.394198 7 C 0.002753 -0.008136 -0.004600 0.007169 -0.007041 0.007810 8 P -0.043797 0.000821 -0.009226 -0.010869 0.002977 -0.008587 9 C 0.490801 -0.000023 0.000100 0.000127 0.000003 0.000161 10 C -0.197187 0.000059 -0.002449 -0.000683 0.000007 -0.000276 11 C 0.208999 -0.000043 0.004056 0.001342 -0.000140 0.000530 12 C 0.124533 0.000295 0.001025 -0.000889 0.000107 -0.000675 13 C 5.129883 -0.000034 -0.000057 0.000215 -0.000051 0.000226 14 H -0.000034 0.519089 -0.003566 -0.006884 0.002156 -0.000723 15 H -0.000057 -0.003566 0.512167 -0.005614 0.000012 -0.000033 16 H 0.000215 -0.006884 -0.005614 0.512972 -0.000443 0.001647 17 H -0.000051 0.002156 0.000012 -0.000443 0.509742 -0.005090 18 H 0.000226 -0.000723 -0.000033 0.001647 -0.005090 0.522712 19 H -0.000221 0.000032 -0.000256 0.000047 -0.006366 -0.005278 20 H -0.000086 0.002507 -0.000013 0.000083 0.002204 0.000024 21 H -0.000034 0.000040 -0.000036 -0.000235 -0.000089 -0.000086 22 H 0.000325 -0.000070 0.000479 -0.000089 -0.000040 -0.000305 23 H -0.011846 -0.000000 0.000000 0.000005 0.000000 0.000003 24 H 0.005660 0.000008 0.000290 -0.000037 0.000001 -0.000008 25 H 0.010040 0.000008 0.001492 0.000178 -0.000008 -0.000007 26 H 0.388422 0.000000 0.000001 -0.000001 0.000001 -0.000006 27 H -0.022387 -0.000013 0.000038 -0.000015 -0.000003 -0.000033 28 Mn -0.001470 0.007899 -0.008110 -0.011721 0.007873 -0.010429 19 20 21 22 23 24 1 S 0.002074 0.000017 0.000311 -0.000038 -0.002731 0.000136 2 S 0.000053 0.000003 0.000023 0.000003 0.002245 0.000751 3 S 0.000047 0.000001 0.000009 0.000004 0.010874 0.001648 4 S 0.000052 -0.000105 -0.000119 0.000051 -0.005820 0.004521 5 C 0.006401 -0.005691 0.006610 -0.002700 -0.000024 0.000234 6 C 0.402329 -0.008076 -0.003907 0.007190 -0.000008 -0.000011 7 C -0.004446 0.384742 0.406578 0.401512 0.000018 -0.000025 8 P -0.007809 0.000385 -0.013238 -0.004710 -0.000115 0.000912 9 C 0.000039 0.000023 0.000131 -0.000395 0.390468 -0.029470 10 C -0.000045 -0.000121 -0.000175 -0.000042 -0.017847 0.392193 11 C 0.000114 0.000365 0.000319 0.005960 0.007662 -0.012909 12 C 0.000069 0.000681 -0.005573 -0.003365 0.003942 -0.000266 13 C -0.000221 -0.000086 -0.000034 0.000325 -0.011846 0.005660 14 H 0.000032 0.002507 0.000040 -0.000070 -0.000000 0.000008 15 H -0.000256 -0.000013 -0.000036 0.000479 0.000000 0.000290 16 H 0.000047 0.000083 -0.000235 -0.000089 0.000005 -0.000037 17 H -0.006366 0.002204 -0.000089 -0.000040 0.000000 0.000001 18 H -0.005278 0.000024 -0.000086 -0.000305 0.000003 -0.000008 19 H 0.522724 -0.000006 0.000597 0.000055 0.000000 -0.000000 20 H -0.000006 0.505927 -0.002393 -0.003668 -0.000000 -0.000000 21 H 0.000597 -0.002393 0.510160 -0.007230 -0.000001 0.000002 22 H 0.000055 -0.003668 -0.007230 0.526248 -0.000001 0.000023 23 H 0.000000 -0.000000 -0.000001 -0.000001 0.511409 -0.000833 24 H -0.000000 -0.000000 0.000002 0.000023 -0.000833 0.508682 25 H -0.000006 -0.000036 0.000086 0.000475 -0.000214 0.001976 26 H 0.000013 -0.000000 0.000031 0.000018 -0.001131 -0.000114 27 H 0.000049 0.000225 -0.000398 -0.002973 -0.000267 -0.000066 28 Mn -0.010753 0.005338 0.000352 -0.020164 -0.000144 0.016116 25 26 27 28 1 S 0.000314 0.002421 -0.000612 0.069346 2 S 0.000049 0.006005 0.000241 -0.175276 3 S 0.000122 0.000477 0.000077 -0.160634 4 S -0.000687 0.000439 0.000095 -0.006456 5 C -0.001736 0.000009 0.000111 -0.057496 6 C 0.000305 -0.000047 -0.000044 -0.030483 7 C -0.000158 0.000099 0.001977 -0.026787 8 P 0.004518 0.001034 -0.011139 -0.129037 9 C -0.001173 -0.032830 -0.000423 0.045311 10 C -0.031461 0.008041 0.012858 -0.127310 11 C 0.450329 -0.005050 -0.039775 0.040618 12 C -0.054639 -0.006579 0.424658 -0.158912 13 C 0.010040 0.388422 -0.022387 -0.001470 14 H 0.000008 0.000000 -0.000013 0.007899 15 H 0.001492 0.000001 0.000038 -0.008110 16 H 0.000178 -0.000001 -0.000015 -0.011721 17 H -0.000008 0.000001 -0.000003 0.007873 18 H -0.000007 -0.000006 -0.000033 -0.010429 19 H -0.000006 0.000013 0.000049 -0.010753 20 H -0.000036 -0.000000 0.000225 0.005338 21 H 0.000086 0.000031 -0.000398 0.000352 22 H 0.000475 0.000018 -0.002973 -0.020164 23 H -0.000214 -0.001131 -0.000267 -0.000144 24 H 0.001976 -0.000114 -0.000066 0.016116 25 H 0.511160 -0.000063 0.000397 -0.012999 26 H -0.000063 0.510086 0.002009 0.019081 27 H 0.000397 0.002009 0.498927 -0.002203 28 Mn -0.012999 0.019081 -0.002203 24.540799 Mulliken charges: 1 1 S -0.423067 2 S -0.183403 3 S -0.177256 4 S -0.423884 5 C -0.429691 6 C -0.412672 7 C -0.431120 8 P 0.235650 9 C -0.078791 10 C -0.051616 11 C -0.187805 12 C -0.116813 13 C -0.079519 14 H 0.106232 15 H 0.109278 16 H 0.111389 17 H 0.113440 18 H 0.099116 19 H 0.100490 20 H 0.117669 21 H 0.108265 22 H 0.103448 23 H 0.114358 24 H 0.110588 25 H 0.121738 26 H 0.107636 27 H 0.138691 28 Mn 1.197651 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.423067 2 S -0.183403 3 S -0.177256 4 S -0.423884 5 C -0.102792 6 C -0.099627 7 C -0.101738 8 P 0.235650 9 C 0.035567 10 C 0.058972 11 C -0.066066 12 C 0.021878 13 C 0.028117 28 Mn 1.197651 Electronic spatial extent (au): = 4041.6433 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 7.7920 Y= 3.5142 Z= 0.1518 Tot= 8.5492 Quadrupole moment (field-independent basis, Debye-Ang): XX= -122.8171 YY= -134.2267 ZZ= -133.2121 XY= -7.3654 XZ= -0.9028 YZ= 0.1856 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.2682 YY= -4.1414 ZZ= -3.1268 XY= -7.3654 XZ= -0.9028 YZ= 0.1856 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 60.3430 YYY= -1.3809 ZZZ= 0.0686 XYY= 19.0761 XXY= 9.2337 XXZ= 0.4711 XZZ= 16.1504 YZZ= 18.3826 YYZ= -1.5735 XYZ= 0.9557 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2824.6933 YYYY= -1708.6866 ZZZZ= -1154.3876 XXXY= -59.7555 XXXZ= -6.3399 YYYX= -18.7209 YYYZ= -5.0684 ZZZX= -7.8090 ZZZY= 1.1831 XXYY= -746.8555 XXZZ= -685.6776 YYZZ= -456.3748 XXYZ= 0.5164 YYXZ= 0.9535 ZZXY= -13.4121 N-N= 2.172971275383D+03 E-N=-1.239907749366D+04 KE= 3.387874576106D+03 Unable to Open any file for archive entry. 1\1\GINC-CX3-14-9\FOpt\RMN15L\def2TZVPP\C8H14Mn1P1S4\RZEPA\16-Feb-2026 \0\\# opt freq scrf(cpcm,solvent=dichloromethane) mn15l/def2tzvpp\\CMP SCO\\0,1\S,-0.9331303685,-0.809176793,-1.495891056\S,-2.7700189127,-0. 3371481218,-0.8322078643\S,-2.5473207726,-0.4870556024,1.4095237721\S, -0.6036132217,-0.9335888267,1.6417253358\C,2.7785480697,-1.1296093802, 1.522055998\C,1.84202698,-2.5001712526,-0.7711838214\C,3.3749776434,-0 .1129798299,-1.053916461\P,1.9860923925,-0.8121433414,-0.0959820376\C, -1.066147384,2.3006493363,0.3264651655\C,-0.0375092979,2.1884666713,1. 3033776228\C,1.2283543221,2.1259091528,0.6355032565\C,0.973576681,2.18 05401995,-0.7741370076\C,-0.4474559873,2.2674461192,-0.9526045137\H,3. 7321092391,-1.6673741393,1.3902301926\H,2.9677721292,-0.1772246181,2.0 415089957\H,2.1096527211,-1.7394762985,2.1495393152\H,2.7922323191,-3. 0458088026,-0.6524490028\H,1.0400347319,-3.0322053444,-0.2345830222\H, 1.5762528109,-2.4607970263,-1.8384771909\H,4.2403892931,-0.7950264397, -1.0245395817\H,3.0712559874,0.0438421434,-2.100177844\H,3.6737652022, 0.8583330218,-0.6283252991\H,-2.1346352611,2.3446770612,0.5210378918\H ,-0.1921246253,2.1094597042,2.3786605867\H,2.2077514778,2.0549396058,1 .1087174604\H,-0.9715445265,2.2630799796,-1.9075013758\H,1.7233954904, 2.1459561764,-1.5623123017\Mn,0.1295688665,0.4460196454,0.0299627865\\ Version=ES64L-G16RevC.01\State=1-A\HF=-3398.0592276\RMSD=9.043e-09\RMS F=1.753e-05\Dipole=3.209342,0.9907123,-0.1783097\Quadrupole=3.820532,- 1.5831723,-2.2373597,-6.3395507,-0.924355,0.6322738\PG=C01 [X(C8H14Mn1 P1S4)]\\@ The archive entry for this job was punched. DESK: A WASTEBASKET WITH DRAWERS. Writing WrtUnf raw file "Rawbinaryarray.baf" Gaussian matrix elements Version 2 NLab=11 Len12L=4 Len4L=4 Write SHELL TO ATOM MAP from file 0 offset 0 length 260 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 260 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 260 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 446 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 446 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 446 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 780 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 28 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 66 to matrix element file. Write BOND TYPES from file 0 offset 0 length 66 to matrix element file. Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. Write ONIOM ATOM LAYERS from file 0 offset 0 length 28 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 28 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 28 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 28 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 28 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 112 to matrix element file. Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OPTIMIZATION FLAGS from file 0 offset 0 length 28 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 28 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 28 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 28 to matrix element file. Write REAL QUADRUPOLEMOMENT from file 0 offset 0 length 28 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 28 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 28 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 28 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 84 to matrix element file. Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 84 to matrix element file. Write TRAJ SCALARS from file 0 offset 0 length 16 to matrix element file. Write TRAJ NSTEP from file 0 offset 0 length 1 to matrix element file. Write TRAJ RESULTS from file 0 offset 0 length 3400 to matrix element file. Write RED INT COORD DIMS from file 0 offset 0 length 4 to matrix element file. Write RED INT COORD ATOMS from file 0 offset 0 length 856 to matrix element file. Write RED INT COORD VALS from file 0 offset 0 length 214 to matrix element file. Write RED INT COORD IFLAGS from file 0 offset 0 length 214 to matrix element file. Write RED INT COORD RFLAGS from file 0 offset 0 length 214 to matrix element file. Write RED INT COORD CONSTRAINT from file 0 offset 0 length 428 to matrix element file. Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. Write OVERLAP from file 10514 offset 0 length 258121 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 258121 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 258121 length 258121 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 258121 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 515524 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 774363 to matrix element file. Array DIP VEL INTEGRALS on file 10572 does not exist. Array R X DEL INTEGRALS on file 10572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 718 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 515524 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 258121 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 258121 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 258121 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 258121 to matrix element file. No 2e integrals to process. Job cpu time: 3 days 11 hours 23 minutes 32.0 seconds. Elapsed time: 0 days 0 hours 39 minutes 51.2 seconds. File lengths (MBytes): RWF= 504 Int= 0 D2E= 0 Chk= 48 Scr= 16 Normal termination of Gaussian 16 at Mon Feb 16 08:06:25 2026. Link1: Proceeding to internal job step number 2. --------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMN15L/def2TZVPP Freq --------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=44,7=202,11=2,14=-4,25=1,30=1,70=2,71=2,74=-72,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "checkpoint.chk" ------ CMPSCO ------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,-0.9331303685,-0.809176793,-1.495891056 S,0,-2.7700189127,-0.3371481218,-0.8322078643 S,0,-2.5473207726,-0.4870556024,1.4095237721 S,0,-0.6036132217,-0.9335888267,1.6417253358 C,0,2.7785480697,-1.1296093802,1.522055998 C,0,1.84202698,-2.5001712526,-0.7711838214 C,0,3.3749776434,-0.1129798299,-1.053916461 P,0,1.9860923925,-0.8121433414,-0.0959820376 C,0,-1.066147384,2.3006493363,0.3264651655 C,0,-0.0375092979,2.1884666713,1.3033776228 C,0,1.2283543221,2.1259091528,0.6355032565 C,0,0.973576681,2.1805401995,-0.7741370076 C,0,-0.4474559873,2.2674461192,-0.9526045137 H,0,3.7321092391,-1.6673741393,1.3902301926 H,0,2.9677721292,-0.1772246181,2.0415089957 H,0,2.1096527211,-1.7394762985,2.1495393152 H,0,2.7922323191,-3.0458088026,-0.6524490028 H,0,1.0400347319,-3.0322053444,-0.2345830222 H,0,1.5762528109,-2.4607970263,-1.8384771909 H,0,4.2403892931,-0.7950264397,-1.0245395817 H,0,3.0712559874,0.0438421434,-2.100177844 H,0,3.6737652022,0.8583330218,-0.6283252991 H,0,-2.1346352611,2.3446770612,0.5210378918 H,0,-0.1921246253,2.1094597042,2.3786605867 H,0,2.2077514778,2.0549396058,1.1087174604 H,0,-0.9715445265,2.2630799796,-1.9075013758 H,0,1.7233954904,2.1459561764,-1.5623123017 Mn,0,0.1295688665,0.4460196454,0.0299627865 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0093 calculate D2E/DX2 analytically ! ! R2 R(1,28) 2.2435 calculate D2E/DX2 analytically ! ! R3 R(2,3) 2.2577 calculate D2E/DX2 analytically ! ! R4 R(3,4) 2.0078 calculate D2E/DX2 analytically ! ! R5 R(4,28) 2.2447 calculate D2E/DX2 analytically ! ! R6 R(5,8) 1.8294 calculate D2E/DX2 analytically ! ! R7 R(5,14) 1.1027 calculate D2E/DX2 analytically ! ! R8 R(5,15) 1.1012 calculate D2E/DX2 analytically ! ! R9 R(5,16) 1.1014 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.8238 calculate D2E/DX2 analytically ! ! R11 R(6,17) 1.1021 calculate D2E/DX2 analytically ! ! R12 R(6,18) 1.1019 calculate D2E/DX2 analytically ! ! R13 R(6,19) 1.1006 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.8263 calculate D2E/DX2 analytically ! ! R15 R(7,20) 1.1023 calculate D2E/DX2 analytically ! ! R16 R(7,21) 1.1007 calculate D2E/DX2 analytically ! ! R17 R(7,22) 1.1017 calculate D2E/DX2 analytically ! ! R18 R(8,28) 2.2462 calculate D2E/DX2 analytically ! ! R19 R(9,10) 1.423 calculate D2E/DX2 analytically ! ! R20 R(9,13) 1.4212 calculate D2E/DX2 analytically ! ! R21 R(9,23) 1.087 calculate D2E/DX2 analytically ! ! R22 R(9,28) 2.2265 calculate D2E/DX2 analytically ! ! R23 R(10,11) 1.4326 calculate D2E/DX2 analytically ! ! R24 R(10,24) 1.0892 calculate D2E/DX2 analytically ! ! R25 R(10,28) 2.1646 calculate D2E/DX2 analytically ! ! R26 R(11,12) 1.4335 calculate D2E/DX2 analytically ! ! R27 R(11,25) 1.09 calculate D2E/DX2 analytically ! ! R28 R(11,28) 2.0967 calculate D2E/DX2 analytically ! ! R29 R(12,13) 1.4348 calculate D2E/DX2 analytically ! ! R30 R(12,27) 1.0884 calculate D2E/DX2 analytically ! ! R31 R(12,28) 2.0899 calculate D2E/DX2 analytically ! ! R32 R(13,26) 1.0893 calculate D2E/DX2 analytically ! ! R33 R(13,28) 2.1485 calculate D2E/DX2 analytically ! ! A1 A(2,1,28) 94.4134 calculate D2E/DX2 analytically ! ! A2 A(1,2,3) 102.8375 calculate D2E/DX2 analytically ! ! A3 A(2,3,4) 103.0078 calculate D2E/DX2 analytically ! ! A4 A(3,4,28) 95.5361 calculate D2E/DX2 analytically ! ! A5 A(8,5,14) 110.7011 calculate D2E/DX2 analytically ! ! A6 A(8,5,15) 109.9717 calculate D2E/DX2 analytically ! ! A7 A(8,5,16) 109.6881 calculate D2E/DX2 analytically ! ! A8 A(14,5,15) 109.2435 calculate D2E/DX2 analytically ! ! A9 A(14,5,16) 108.86 calculate D2E/DX2 analytically ! ! A10 A(15,5,16) 108.3306 calculate D2E/DX2 analytically ! ! A11 A(8,6,17) 110.5019 calculate D2E/DX2 analytically ! ! A12 A(8,6,18) 108.9111 calculate D2E/DX2 analytically ! ! A13 A(8,6,19) 110.181 calculate D2E/DX2 analytically ! ! A14 A(17,6,18) 109.6329 calculate D2E/DX2 analytically ! ! A15 A(17,6,19) 109.2917 calculate D2E/DX2 analytically ! ! A16 A(18,6,19) 108.2859 calculate D2E/DX2 analytically ! ! A17 A(8,7,20) 110.2557 calculate D2E/DX2 analytically ! ! A18 A(8,7,21) 110.0767 calculate D2E/DX2 analytically ! ! A19 A(8,7,22) 109.9455 calculate D2E/DX2 analytically ! ! A20 A(20,7,21) 109.2773 calculate D2E/DX2 analytically ! ! A21 A(20,7,22) 108.8019 calculate D2E/DX2 analytically ! ! A22 A(21,7,22) 108.446 calculate D2E/DX2 analytically ! ! A23 A(5,8,6) 101.5981 calculate D2E/DX2 analytically ! ! A24 A(5,8,7) 101.5908 calculate D2E/DX2 analytically ! ! A25 A(5,8,28) 113.9305 calculate D2E/DX2 analytically ! ! A26 A(6,8,7) 102.7219 calculate D2E/DX2 analytically ! ! A27 A(6,8,28) 118.2882 calculate D2E/DX2 analytically ! ! A28 A(7,8,28) 116.3289 calculate D2E/DX2 analytically ! ! A29 A(10,9,13) 107.5367 calculate D2E/DX2 analytically ! ! A30 A(10,9,23) 126.2189 calculate D2E/DX2 analytically ! ! A31 A(13,9,23) 126.1552 calculate D2E/DX2 analytically ! ! A32 A(23,9,28) 125.838 calculate D2E/DX2 analytically ! ! A33 A(9,10,11) 108.7907 calculate D2E/DX2 analytically ! ! A34 A(9,10,24) 125.5088 calculate D2E/DX2 analytically ! ! A35 A(11,10,24) 125.6261 calculate D2E/DX2 analytically ! ! A36 A(24,10,28) 122.2306 calculate D2E/DX2 analytically ! ! A37 A(10,11,12) 107.4408 calculate D2E/DX2 analytically ! ! A38 A(10,11,25) 126.4679 calculate D2E/DX2 analytically ! ! A39 A(12,11,25) 126.0906 calculate D2E/DX2 analytically ! ! A40 A(25,11,28) 122.962 calculate D2E/DX2 analytically ! ! A41 A(11,12,13) 107.4959 calculate D2E/DX2 analytically ! ! A42 A(11,12,27) 126.0462 calculate D2E/DX2 analytically ! ! A43 A(13,12,27) 126.4512 calculate D2E/DX2 analytically ! ! A44 A(27,12,28) 122.0377 calculate D2E/DX2 analytically ! ! A45 A(9,13,12) 108.6997 calculate D2E/DX2 analytically ! ! A46 A(9,13,26) 125.422 calculate D2E/DX2 analytically ! ! A47 A(12,13,26) 125.8245 calculate D2E/DX2 analytically ! ! A48 A(26,13,28) 121.7851 calculate D2E/DX2 analytically ! ! A49 A(1,28,4) 89.4138 calculate D2E/DX2 analytically ! ! A50 A(1,28,8) 92.2918 calculate D2E/DX2 analytically ! ! A51 A(1,28,9) 107.5916 calculate D2E/DX2 analytically ! ! A52 A(1,28,10) 144.4809 calculate D2E/DX2 analytically ! ! A53 A(1,28,11) 153.2461 calculate D2E/DX2 analytically ! ! A54 A(1,28,12) 113.2021 calculate D2E/DX2 analytically ! ! A55 A(1,28,13) 92.0663 calculate D2E/DX2 analytically ! ! A56 A(4,28,8) 88.0495 calculate D2E/DX2 analytically ! ! A57 A(4,28,9) 103.9411 calculate D2E/DX2 analytically ! ! A58 A(4,28,10) 92.7008 calculate D2E/DX2 analytically ! ! A59 A(4,28,11) 117.1443 calculate D2E/DX2 analytically ! ! A60 A(4,28,12) 156.6778 calculate D2E/DX2 analytically ! ! A61 A(4,28,13) 139.6145 calculate D2E/DX2 analytically ! ! A62 A(8,28,9) 156.6218 calculate D2E/DX2 analytically ! ! A63 A(8,28,10) 123.2065 calculate D2E/DX2 analytically ! ! A64 A(8,28,11) 91.8242 calculate D2E/DX2 analytically ! ! A65 A(8,28,12) 96.2876 calculate D2E/DX2 analytically ! ! A66 A(8,28,13) 132.1592 calculate D2E/DX2 analytically ! ! A67 A(9,28,11) 64.8862 calculate D2E/DX2 analytically ! ! A68 A(9,28,12) 64.9618 calculate D2E/DX2 analytically ! ! A69 A(10,28,12) 65.759 calculate D2E/DX2 analytically ! ! A70 A(10,28,13) 64.271 calculate D2E/DX2 analytically ! ! A71 A(11,28,13) 66.0199 calculate D2E/DX2 analytically ! ! D1 D(28,1,2,3) -43.7701 calculate D2E/DX2 analytically ! ! D2 D(2,1,28,4) 66.9351 calculate D2E/DX2 analytically ! ! D3 D(2,1,28,8) 154.9595 calculate D2E/DX2 analytically ! ! D4 D(2,1,28,9) -37.5136 calculate D2E/DX2 analytically ! ! D5 D(2,1,28,10) -26.8938 calculate D2E/DX2 analytically ! ! D6 D(2,1,28,11) -106.4046 calculate D2E/DX2 analytically ! ! D7 D(2,1,28,12) -107.2005 calculate D2E/DX2 analytically ! ! D8 D(2,1,28,13) -72.6941 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 2.5497 calculate D2E/DX2 analytically ! ! D10 D(2,3,4,28) 39.969 calculate D2E/DX2 analytically ! ! D11 D(3,4,28,1) -65.5589 calculate D2E/DX2 analytically ! ! D12 D(3,4,28,8) -157.8721 calculate D2E/DX2 analytically ! ! D13 D(3,4,28,9) 42.4328 calculate D2E/DX2 analytically ! ! D14 D(3,4,28,10) 78.9679 calculate D2E/DX2 analytically ! ! D15 D(3,4,28,11) 111.0774 calculate D2E/DX2 analytically ! ! D16 D(3,4,28,12) 100.7193 calculate D2E/DX2 analytically ! ! D17 D(3,4,28,13) 26.9413 calculate D2E/DX2 analytically ! ! D18 D(14,5,8,6) 57.0486 calculate D2E/DX2 analytically ! ! D19 D(14,5,8,7) -48.7099 calculate D2E/DX2 analytically ! ! D20 D(14,5,8,28) -174.6088 calculate D2E/DX2 analytically ! ! D21 D(15,5,8,6) 177.8594 calculate D2E/DX2 analytically ! ! D22 D(15,5,8,7) 72.1009 calculate D2E/DX2 analytically ! ! D23 D(15,5,8,28) -53.798 calculate D2E/DX2 analytically ! ! D24 D(16,5,8,6) -63.0997 calculate D2E/DX2 analytically ! ! D25 D(16,5,8,7) -168.8582 calculate D2E/DX2 analytically ! ! D26 D(16,5,8,28) 65.2429 calculate D2E/DX2 analytically ! ! D27 D(17,6,8,5) -47.0592 calculate D2E/DX2 analytically ! ! D28 D(17,6,8,7) 57.8095 calculate D2E/DX2 analytically ! ! D29 D(17,6,8,28) -172.5587 calculate D2E/DX2 analytically ! ! D30 D(18,6,8,5) 73.4239 calculate D2E/DX2 analytically ! ! D31 D(18,6,8,7) 178.2926 calculate D2E/DX2 analytically ! ! D32 D(18,6,8,28) -52.0756 calculate D2E/DX2 analytically ! ! D33 D(19,6,8,5) -167.938 calculate D2E/DX2 analytically ! ! D34 D(19,6,8,7) -63.0693 calculate D2E/DX2 analytically ! ! D35 D(19,6,8,28) 66.5624 calculate D2E/DX2 analytically ! ! D36 D(20,7,8,5) 53.9683 calculate D2E/DX2 analytically ! ! D37 D(20,7,8,6) -50.906 calculate D2E/DX2 analytically ! ! D38 D(20,7,8,28) 178.2663 calculate D2E/DX2 analytically ! ! D39 D(21,7,8,5) 174.6019 calculate D2E/DX2 analytically ! ! D40 D(21,7,8,6) 69.7276 calculate D2E/DX2 analytically ! ! D41 D(21,7,8,28) -61.1001 calculate D2E/DX2 analytically ! ! D42 D(22,7,8,5) -65.9909 calculate D2E/DX2 analytically ! ! D43 D(22,7,8,6) -170.8653 calculate D2E/DX2 analytically ! ! D44 D(22,7,8,28) 58.307 calculate D2E/DX2 analytically ! ! D45 D(5,8,28,1) -139.3977 calculate D2E/DX2 analytically ! ! D46 D(5,8,28,4) -50.0627 calculate D2E/DX2 analytically ! ! D47 D(5,8,28,9) 71.8579 calculate D2E/DX2 analytically ! ! D48 D(5,8,28,10) 41.8891 calculate D2E/DX2 analytically ! ! D49 D(5,8,28,11) 67.0437 calculate D2E/DX2 analytically ! ! D50 D(5,8,28,12) 106.9562 calculate D2E/DX2 analytically ! ! D51 D(5,8,28,13) 125.7312 calculate D2E/DX2 analytically ! ! D52 D(6,8,28,1) -20.1481 calculate D2E/DX2 analytically ! ! D53 D(6,8,28,4) 69.1869 calculate D2E/DX2 analytically ! ! D54 D(6,8,28,9) -168.8925 calculate D2E/DX2 analytically ! ! D55 D(6,8,28,10) 161.1387 calculate D2E/DX2 analytically ! ! D56 D(6,8,28,11) -173.7067 calculate D2E/DX2 analytically ! ! D57 D(6,8,28,12) -133.7942 calculate D2E/DX2 analytically ! ! D58 D(6,8,28,13) -115.0192 calculate D2E/DX2 analytically ! ! D59 D(7,8,28,1) 102.9008 calculate D2E/DX2 analytically ! ! D60 D(7,8,28,4) -167.7643 calculate D2E/DX2 analytically ! ! D61 D(7,8,28,9) -45.8437 calculate D2E/DX2 analytically ! ! D62 D(7,8,28,10) -75.8125 calculate D2E/DX2 analytically ! ! D63 D(7,8,28,11) -50.6579 calculate D2E/DX2 analytically ! ! D64 D(7,8,28,12) -10.7454 calculate D2E/DX2 analytically ! ! D65 D(7,8,28,13) 8.0296 calculate D2E/DX2 analytically ! ! D66 D(13,9,10,11) 1.7317 calculate D2E/DX2 analytically ! ! D67 D(13,9,10,24) -175.27 calculate D2E/DX2 analytically ! ! D68 D(23,9,10,11) 178.4578 calculate D2E/DX2 analytically ! ! D69 D(23,9,10,24) 1.4561 calculate D2E/DX2 analytically ! ! D70 D(10,9,13,12) -1.9551 calculate D2E/DX2 analytically ! ! D71 D(10,9,13,26) 175.502 calculate D2E/DX2 analytically ! ! D72 D(23,9,13,12) -178.6839 calculate D2E/DX2 analytically ! ! D73 D(23,9,13,26) -1.2267 calculate D2E/DX2 analytically ! ! D74 D(23,9,28,1) 49.8584 calculate D2E/DX2 analytically ! ! D75 D(23,9,28,4) -44.0205 calculate D2E/DX2 analytically ! ! D76 D(23,9,28,8) -163.0895 calculate D2E/DX2 analytically ! ! D77 D(23,9,28,11) -157.774 calculate D2E/DX2 analytically ! ! D78 D(23,9,28,12) 157.8013 calculate D2E/DX2 analytically ! ! D79 D(9,10,11,12) -0.8475 calculate D2E/DX2 analytically ! ! D80 D(9,10,11,25) 178.8666 calculate D2E/DX2 analytically ! ! D81 D(24,10,11,12) 176.1498 calculate D2E/DX2 analytically ! ! D82 D(24,10,11,25) -4.1361 calculate D2E/DX2 analytically ! ! D83 D(24,10,28,1) 105.2815 calculate D2E/DX2 analytically ! ! D84 D(24,10,28,4) 12.5039 calculate D2E/DX2 analytically ! ! D85 D(24,10,28,8) -76.9319 calculate D2E/DX2 analytically ! ! D86 D(24,10,28,12) -158.2369 calculate D2E/DX2 analytically ! ! D87 D(24,10,28,13) 157.9647 calculate D2E/DX2 analytically ! ! D88 D(10,11,12,13) -0.3589 calculate D2E/DX2 analytically ! ! D89 D(10,11,12,27) -179.4663 calculate D2E/DX2 analytically ! ! D90 D(25,11,12,13) 179.9256 calculate D2E/DX2 analytically ! ! D91 D(25,11,12,27) 0.8182 calculate D2E/DX2 analytically ! ! D92 D(25,11,28,1) -121.7247 calculate D2E/DX2 analytically ! ! D93 D(25,11,28,4) 65.764 calculate D2E/DX2 analytically ! ! D94 D(25,11,28,8) -22.9789 calculate D2E/DX2 analytically ! ! D95 D(25,11,28,9) 159.1288 calculate D2E/DX2 analytically ! ! D96 D(25,11,28,13) -159.0999 calculate D2E/DX2 analytically ! ! D97 D(11,12,13,9) 1.4368 calculate D2E/DX2 analytically ! ! D98 D(11,12,13,26) -176.0076 calculate D2E/DX2 analytically ! ! D99 D(27,12,13,9) -179.4605 calculate D2E/DX2 analytically ! ! D100 D(27,12,13,26) 3.0952 calculate D2E/DX2 analytically ! ! D101 D(27,12,28,1) -59.7112 calculate D2E/DX2 analytically ! ! D102 D(27,12,28,4) 135.2442 calculate D2E/DX2 analytically ! ! D103 D(27,12,28,8) 35.5099 calculate D2E/DX2 analytically ! ! D104 D(27,12,28,9) -159.075 calculate D2E/DX2 analytically ! ! D105 D(27,12,28,10) 159.1958 calculate D2E/DX2 analytically ! ! D106 D(26,13,28,1) -5.6323 calculate D2E/DX2 analytically ! ! D107 D(26,13,28,4) -97.1574 calculate D2E/DX2 analytically ! ! D108 D(26,13,28,8) 89.3385 calculate D2E/DX2 analytically ! ! D109 D(26,13,28,10) -158.0936 calculate D2E/DX2 analytically ! ! D110 D(26,13,28,11) 158.4987 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 -0.933130 -0.809177 -1.495891 2 16 0 -2.770019 -0.337148 -0.832208 3 16 0 -2.547321 -0.487056 1.409524 4 16 0 -0.603613 -0.933589 1.641725 5 6 0 2.778548 -1.129609 1.522056 6 6 0 1.842027 -2.500171 -0.771184 7 6 0 3.374978 -0.112980 -1.053916 8 15 0 1.986092 -0.812143 -0.095982 9 6 0 -1.066147 2.300649 0.326465 10 6 0 -0.037509 2.188467 1.303378 11 6 0 1.228354 2.125909 0.635503 12 6 0 0.973577 2.180540 -0.774137 13 6 0 -0.447456 2.267446 -0.952605 14 1 0 3.732109 -1.667374 1.390230 15 1 0 2.967772 -0.177225 2.041509 16 1 0 2.109653 -1.739476 2.149539 17 1 0 2.792232 -3.045809 -0.652449 18 1 0 1.040035 -3.032205 -0.234583 19 1 0 1.576253 -2.460797 -1.838477 20 1 0 4.240389 -0.795026 -1.024540 21 1 0 3.071256 0.043842 -2.100178 22 1 0 3.673765 0.858333 -0.628325 23 1 0 -2.134635 2.344677 0.521038 24 1 0 -0.192125 2.109460 2.378661 25 1 0 2.207751 2.054940 1.108717 26 1 0 -0.971545 2.263080 -1.907501 27 1 0 1.723395 2.145956 -1.562312 28 25 0 0.129569 0.446020 0.029963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.009340 0.000000 3 S 3.339283 2.257748 0.000000 4 S 3.157324 3.342065 2.007812 0.000000 5 C 4.794501 6.079239 5.365670 3.389950 0.000000 6 C 3.329589 5.094444 5.298537 3.775906 2.830982 7 C 4.386323 6.153080 6.425114 4.875353 2.832825 8 P 3.237532 4.836139 4.787908 3.121050 1.829431 9 C 3.606895 3.347189 3.337393 3.521952 5.289404 10 C 4.198084 4.290229 3.669992 3.190953 4.357480 11 C 4.222510 4.920144 4.656438 3.705282 3.713149 12 C 3.618683 4.511833 4.927592 4.245199 4.414466 13 C 3.161748 3.491805 4.192417 4.123294 5.298210 14 H 5.552536 6.999029 6.389426 4.404564 1.102655 15 H 5.303735 6.419195 5.559825 3.672425 1.101215 16 H 4.838714 5.887999 4.878892 2.875612 1.101405 17 H 4.426313 6.189329 6.269751 4.610475 2.898358 18 H 3.228953 4.704997 4.695742 3.259801 3.118987 19 H 3.023610 4.940905 5.607943 4.381323 3.809299 20 H 5.194967 7.027977 7.217515 5.531051 2.955347 21 H 4.138588 5.989440 6.645921 5.334967 3.818801 22 H 4.975615 6.556912 6.683174 5.163340 3.062265 23 H 3.931719 3.070370 2.996402 3.787743 6.100170 24 H 4.907105 4.789687 3.637041 3.157933 4.477749 25 H 4.985207 5.853843 5.400272 4.137532 3.261596 26 H 3.099945 3.339454 4.587916 4.790728 6.110270 27 H 3.974211 5.185521 5.831259 5.016415 4.621256 28 Mn 2.243452 3.124788 3.152706 2.244695 3.424331 6 7 8 9 10 6 C 0.000000 7 C 2.851063 0.000000 8 P 1.823757 1.826327 0.000000 9 C 5.719282 5.239719 4.379967 0.000000 10 C 5.460750 4.743265 3.880313 1.423039 0.000000 11 C 4.874011 3.531962 3.121120 2.321805 1.432613 12 C 4.760596 3.332452 3.231290 2.320824 2.310503 13 C 5.291958 4.504186 4.017441 1.421232 2.294286 14 H 2.989594 2.918482 2.447207 6.316650 5.393058 15 H 3.817673 3.122756 2.436326 5.035250 3.895260 16 H 3.030001 3.809024 2.432608 5.452698 4.555769 17 H 1.102138 3.016994 2.439012 6.665582 6.263412 18 H 1.101904 3.826897 2.417211 5.761086 5.548138 19 H 1.100591 3.059933 2.433581 5.860088 5.838761 20 H 2.953616 1.102265 2.438107 6.290290 5.711466 21 H 3.122376 1.100683 2.434562 5.300932 5.084095 22 H 3.828214 1.101749 2.433541 5.045659 4.390249 23 H 6.399706 6.235094 5.227487 1.086951 2.243746 24 H 5.942053 5.426421 4.405026 2.238744 1.089211 25 H 4.941338 3.277084 3.117787 3.375012 2.257635 26 H 5.647651 5.026582 4.635323 2.236284 3.344807 27 H 4.714494 2.844114 3.312022 3.372382 3.363744 28 Mn 3.500627 3.466980 2.246223 2.226500 2.164630 11 12 13 14 15 11 C 0.000000 12 C 1.433521 0.000000 13 C 2.313106 1.434830 0.000000 14 H 4.607320 5.205808 6.200036 0.000000 15 H 3.210429 4.178963 5.157995 1.796920 0.000000 16 H 4.243842 5.020466 5.676049 1.792795 1.785685 17 H 5.554386 5.535074 6.230277 2.637421 3.939162 18 H 5.234373 5.241016 5.551080 3.427834 4.128884 19 H 5.222977 4.799797 5.218855 3.962548 4.712252 20 H 4.512201 4.425919 5.599983 2.617337 3.376668 21 H 3.900672 3.274770 4.317716 3.943087 4.148873 22 H 3.030519 3.010068 4.367519 3.233754 2.949376 23 H 3.372041 3.371261 2.241464 7.160359 5.891212 24 H 2.248695 3.362149 3.344769 5.535439 3.915041 25 H 1.090040 2.254796 3.368135 4.032187 2.535801 26 H 3.365300 2.252737 1.089273 6.960450 6.088348 27 H 2.252967 1.088414 2.258119 5.224359 4.464658 28 Mn 2.096673 2.089853 2.148486 4.392614 3.534141 16 17 18 19 20 16 H 0.000000 17 H 3.166000 0.000000 18 H 2.915351 1.801387 0.000000 19 H 4.087676 1.796527 1.785081 0.000000 20 H 3.937868 2.702153 3.983876 3.245752 0.000000 21 H 4.707972 3.423407 4.131389 2.928607 1.796544 22 H 4.112371 4.002500 4.714643 4.108607 1.792107 23 H 6.111162 7.396515 6.289702 6.513876 7.272378 24 H 4.490544 6.683622 5.897794 6.465188 6.298015 25 H 3.935800 5.427795 5.389533 5.429238 4.099355 26 H 6.478720 6.627629 5.906366 5.367593 6.107036 27 H 5.387358 5.378168 5.389175 4.617369 3.908176 28 Mn 3.631767 4.443909 3.605133 3.746137 4.421653 21 22 23 24 25 21 H 0.000000 22 H 1.786830 0.000000 23 H 6.266252 6.104733 0.000000 24 H 5.914087 5.054937 2.698043 0.000000 25 H 3.884220 2.568731 4.391542 2.715720 0.000000 26 H 4.615883 5.018815 2.693927 4.359160 4.387348 27 H 2.554390 2.516793 4.389105 4.381988 2.716116 28 Mn 3.654144 3.628315 2.995442 2.896015 2.840982 26 27 28 26 H 0.000000 27 H 2.719481 0.000000 28 Mn 2.875400 2.822305 0.000000 Stoichiometry C8H14MnPS4 Framework group C1[X(C8H14MnPS4)] Deg. of freedom 78 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 -0.728584 -0.875316 -1.644891 2 16 0 -2.648678 -0.652841 -1.096085 3 16 0 -2.553033 -0.841606 1.151724 4 16 0 -0.587716 -1.052611 1.504303 5 6 0 2.793172 -0.827716 1.608141 6 6 0 2.183551 -2.233390 -0.772385 7 6 0 3.421949 0.331547 -0.898978 8 15 0 2.072571 -0.561537 -0.052191 9 6 0 -1.364575 2.138336 0.232105 10 6 0 -0.394656 2.124109 1.273303 11 6 0 0.909280 2.237748 0.690880 12 6 0 0.740468 2.303028 -0.731169 13 6 0 -0.665949 2.219928 -1.002871 14 1 0 3.812792 -1.239978 1.529002 15 1 0 2.828565 0.124645 2.159892 16 1 0 2.166709 -1.533777 2.175693 17 1 0 3.184786 -2.661412 -0.601989 18 1 0 1.421424 -2.875871 -0.302735 19 1 0 1.983832 -2.194895 -1.854019 20 1 0 4.361950 -0.239522 -0.826410 21 1 0 3.168671 0.481249 -1.959612 22 1 0 3.569476 1.318975 -0.433069 23 1 0 -2.440468 2.044816 0.355282 24 1 0 -0.606750 1.994384 2.333760 25 1 0 1.857560 2.273502 1.227233 26 1 0 -1.123180 2.179901 -1.990724 27 1 0 1.537667 2.384601 -1.467690 28 25 0 0.069485 0.454516 -0.023869 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5653421 0.3621236 0.3243869 Standard basis: def2TZVPP (5D, 7F) There are 818 symmetry adapted cartesian basis functions of A symmetry. There are 718 symmetry adapted basis functions of A symmetry. 718 basis functions, 1121 primitive gaussians, 818 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2172.9712753830 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 28. 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= 33930 NPrTT= 100133 LenC2= 31384 LenP2D= 68392. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 718 RedAO= T EigKep= 2.21D-05 NBF= 718 NBsUse= 718 1.00D-06 EigRej= -1.00D+00 NBFU= 718 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 15581523. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 502. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 497 34. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 502. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 1049 180. Error on total polarization charges = 0.01948 SCF Done: E(RMN15L) = -3398.05922762 A.U. after 2 cycles NFock= 2 Conv=0.68D-08 -V/T= 2.0030 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 718 NBasis= 718 NAE= 83 NBE= 83 NFC= 0 NFV= 0 NROrb= 718 NOA= 83 NOB= 83 NVA= 635 NVB= 635 **** Warning!!: The largest alpha MO coefficient is 0.37892798D+02 **** Warning!!: The smallest alpha delta epsilon is 0.22495791D-01 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 100133 LenC2= 31384 LenP2D= 68392. LDataN: DoStor=T MaxTD1= 9 Len= 602 Number of processors reduced to 45 by ecpmxn. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 29 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=1111111111111111111111111111 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 6.06D-14 1.15D-09 XBig12= 1.25D+03 2.58D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.06D-14 1.15D-09 XBig12= 9.47D+02 7.40D+00. 84 vectors produced by pass 2 Test12= 6.06D-14 1.15D-09 XBig12= 1.31D+01 4.31D-01. 84 vectors produced by pass 3 Test12= 6.06D-14 1.15D-09 XBig12= 1.88D-01 5.94D-02. 84 vectors produced by pass 4 Test12= 6.06D-14 1.15D-09 XBig12= 9.94D-04 3.34D-03. 84 vectors produced by pass 5 Test12= 6.06D-14 1.15D-09 XBig12= 4.16D-06 1.49D-04. 45 vectors produced by pass 6 Test12= 6.06D-14 1.15D-09 XBig12= 1.70D-08 8.64D-06. 5 vectors produced by pass 7 Test12= 6.06D-14 1.15D-09 XBig12= 4.14D-11 5.08D-07. 3 vectors produced by pass 8 Test12= 6.06D-14 1.15D-09 XBig12= 1.09D-13 2.46D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 557 with 87 vectors. Isotropic polarizability for W= 0.000000 339.15 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -235.06729 -88.61742 -88.61649 -88.59833 -88.59580 Alpha occ. eigenvalues -- -76.83945 -27.15683 -23.35712 -23.35053 -23.33496 Alpha occ. eigenvalues -- -10.16716 -10.16517 -10.16411 -10.16195 -10.15820 Alpha occ. eigenvalues -- -10.14180 -10.13954 -10.13775 -7.95044 -7.94949 Alpha occ. eigenvalues -- -7.93288 -7.93042 -6.57950 -5.89186 -5.89097 Alpha occ. eigenvalues -- -5.88691 -5.88604 -5.87852 -5.87742 -5.87399 Alpha occ. eigenvalues -- -5.87157 -5.86555 -5.86466 -5.86303 -5.86220 Alpha occ. eigenvalues -- -4.70262 -4.70249 -4.69816 -3.16331 -2.03821 Alpha occ. eigenvalues -- -2.03093 -2.00133 -0.90138 -0.79437 -0.76949 Alpha occ. eigenvalues -- -0.74002 -0.72366 -0.72194 -0.69583 -0.69346 Alpha occ. eigenvalues -- -0.62087 -0.54508 -0.54358 -0.54198 -0.52416 Alpha occ. eigenvalues -- -0.52207 -0.43725 -0.42001 -0.41704 -0.40752 Alpha occ. eigenvalues -- -0.39713 -0.39160 -0.38983 -0.38573 -0.37846 Alpha occ. eigenvalues -- -0.37387 -0.37003 -0.36803 -0.36198 -0.33283 Alpha occ. eigenvalues -- -0.33135 -0.32756 -0.32356 -0.30861 -0.28323 Alpha occ. eigenvalues -- -0.27660 -0.26450 -0.24605 -0.23751 -0.23302 Alpha occ. eigenvalues -- -0.18681 -0.17335 -0.16553 Alpha virt. eigenvalues -- -0.14303 -0.09119 -0.04910 -0.04612 -0.03861 Alpha virt. eigenvalues -- 0.00049 0.00950 0.02021 0.02962 0.04159 Alpha virt. eigenvalues -- 0.04783 0.05394 0.05872 0.06635 0.06981 Alpha virt. eigenvalues -- 0.08331 0.08769 0.09179 0.09506 0.10121 Alpha virt. eigenvalues -- 0.10571 0.11137 0.12005 0.12498 0.12593 Alpha virt. eigenvalues -- 0.13466 0.14299 0.14963 0.15390 0.15754 Alpha virt. eigenvalues -- 0.16432 0.17140 0.17942 0.18512 0.18806 Alpha virt. eigenvalues -- 0.19270 0.19709 0.19933 0.20647 0.21230 Alpha virt. eigenvalues -- 0.22123 0.23306 0.23705 0.24044 0.24563 Alpha virt. eigenvalues -- 0.24894 0.25767 0.27076 0.27404 0.28245 Alpha virt. eigenvalues -- 0.28359 0.29078 0.29987 0.30619 0.31029 Alpha virt. eigenvalues -- 0.31329 0.31683 0.32920 0.33775 0.34192 Alpha virt. eigenvalues -- 0.34864 0.35316 0.36076 0.36686 0.37066 Alpha virt. eigenvalues -- 0.37542 0.37961 0.38795 0.39715 0.40219 Alpha virt. eigenvalues -- 0.40567 0.41274 0.41774 0.42168 0.42738 Alpha virt. eigenvalues -- 0.43168 0.43581 0.43776 0.44355 0.44789 Alpha virt. eigenvalues -- 0.45219 0.45787 0.46491 0.46660 0.47518 Alpha virt. eigenvalues -- 0.47751 0.49062 0.49421 0.49736 0.50451 Alpha virt. eigenvalues -- 0.51523 0.51947 0.52913 0.53517 0.53769 Alpha virt. eigenvalues -- 0.54351 0.55471 0.56046 0.56968 0.57540 Alpha virt. eigenvalues -- 0.57815 0.58385 0.59044 0.59973 0.60192 Alpha virt. eigenvalues -- 0.61313 0.61454 0.62716 0.63585 0.64300 Alpha virt. eigenvalues -- 0.65073 0.65996 0.67137 0.67755 0.67934 Alpha virt. eigenvalues -- 0.68872 0.69769 0.71483 0.72252 0.72852 Alpha virt. eigenvalues -- 0.73157 0.75357 0.75671 0.76114 0.76887 Alpha virt. eigenvalues -- 0.77752 0.78970 0.80306 0.81139 0.81742 Alpha virt. eigenvalues -- 0.83301 0.84709 0.84837 0.85816 0.86681 Alpha virt. eigenvalues -- 0.89037 0.89449 0.90461 0.91450 0.92541 Alpha virt. eigenvalues -- 0.93795 0.95551 0.95883 0.96289 0.97109 Alpha virt. eigenvalues -- 0.97759 0.97988 0.99382 1.01382 1.01683 Alpha virt. eigenvalues -- 1.02311 1.02877 1.03658 1.04648 1.04966 Alpha virt. eigenvalues -- 1.05934 1.06550 1.07701 1.08944 1.09878 Alpha virt. eigenvalues -- 1.10382 1.10996 1.11393 1.13007 1.13300 Alpha virt. eigenvalues -- 1.14948 1.16284 1.17682 1.18916 1.20183 Alpha virt. eigenvalues -- 1.20992 1.21491 1.21948 1.23296 1.23978 Alpha virt. eigenvalues -- 1.25592 1.26170 1.27435 1.28164 1.28763 Alpha virt. eigenvalues -- 1.29862 1.30535 1.31201 1.32023 1.33475 Alpha virt. eigenvalues -- 1.34081 1.35117 1.35385 1.36621 1.38265 Alpha virt. eigenvalues -- 1.39294 1.40034 1.40884 1.41790 1.42330 Alpha virt. eigenvalues -- 1.43633 1.44865 1.45901 1.46700 1.48209 Alpha virt. eigenvalues -- 1.49033 1.50086 1.50373 1.50809 1.51762 Alpha virt. eigenvalues -- 1.52196 1.52823 1.53134 1.54479 1.55091 Alpha virt. eigenvalues -- 1.56014 1.56352 1.56711 1.57402 1.57863 Alpha virt. eigenvalues -- 1.58702 1.59516 1.59816 1.60394 1.60688 Alpha virt. eigenvalues -- 1.61060 1.61802 1.62400 1.62720 1.63770 Alpha virt. eigenvalues -- 1.63828 1.64634 1.65906 1.66766 1.67844 Alpha virt. eigenvalues -- 1.68374 1.69047 1.70130 1.70253 1.70749 Alpha virt. eigenvalues -- 1.71207 1.72867 1.73551 1.74143 1.74620 Alpha virt. eigenvalues -- 1.75198 1.75377 1.76524 1.77762 1.78138 Alpha virt. eigenvalues -- 1.78603 1.78824 1.79907 1.80082 1.81068 Alpha virt. eigenvalues -- 1.81284 1.81916 1.83739 1.83873 1.85101 Alpha virt. eigenvalues -- 1.86242 1.87121 1.87468 1.88647 1.89385 Alpha virt. eigenvalues -- 1.89890 1.90443 1.90977 1.93011 1.93249 Alpha virt. eigenvalues -- 1.94322 1.95148 1.95641 1.96560 1.96721 Alpha virt. eigenvalues -- 1.98128 1.99706 2.00629 2.01070 2.02360 Alpha virt. eigenvalues -- 2.02727 2.04075 2.04801 2.05582 2.07080 Alpha virt. eigenvalues -- 2.07938 2.08771 2.09155 2.11484 2.11815 Alpha virt. eigenvalues -- 2.12287 2.13815 2.16070 2.17551 2.19150 Alpha virt. eigenvalues -- 2.20586 2.22610 2.25238 2.26138 2.26933 Alpha virt. eigenvalues -- 2.30269 2.32384 2.32676 2.34064 2.36081 Alpha virt. eigenvalues -- 2.37857 2.38325 2.39548 2.41724 2.43456 Alpha virt. eigenvalues -- 2.44311 2.44688 2.46343 2.47366 2.48467 Alpha virt. eigenvalues -- 2.49135 2.51868 2.53748 2.54663 2.55672 Alpha virt. eigenvalues -- 2.57057 2.57302 2.60277 2.60597 2.62167 Alpha virt. eigenvalues -- 2.63244 2.64868 2.66319 2.67664 2.68659 Alpha virt. eigenvalues -- 2.71079 2.71822 2.72008 2.74147 2.74646 Alpha virt. eigenvalues -- 2.75629 2.76259 2.77142 2.78765 2.79582 Alpha virt. eigenvalues -- 2.81826 2.84253 2.87250 2.87865 2.88782 Alpha virt. eigenvalues -- 2.91144 2.91780 2.92421 2.92934 2.93630 Alpha virt. eigenvalues -- 2.93892 2.94237 2.94523 2.95948 2.96956 Alpha virt. eigenvalues -- 2.98103 2.99473 3.00088 3.02298 3.03766 Alpha virt. eigenvalues -- 3.05753 3.07939 3.09762 3.10889 3.11700 Alpha virt. eigenvalues -- 3.11951 3.12941 3.14109 3.15740 3.16813 Alpha virt. eigenvalues -- 3.18064 3.19313 3.20346 3.21279 3.22285 Alpha virt. eigenvalues -- 3.24772 3.25185 3.26027 3.28494 3.29836 Alpha virt. eigenvalues -- 3.30154 3.31259 3.32706 3.32957 3.34749 Alpha virt. eigenvalues -- 3.35063 3.36029 3.37277 3.37747 3.38712 Alpha virt. eigenvalues -- 3.40104 3.40418 3.41344 3.42029 3.43032 Alpha virt. eigenvalues -- 3.43951 3.45647 3.46334 3.47837 3.48059 Alpha virt. eigenvalues -- 3.49280 3.50693 3.53687 3.53999 3.54882 Alpha virt. eigenvalues -- 3.55986 3.56660 3.57499 3.59650 3.61832 Alpha virt. eigenvalues -- 3.63346 3.63686 3.64975 3.65815 3.66256 Alpha virt. eigenvalues -- 3.68257 3.68734 3.69531 3.70378 3.71189 Alpha virt. eigenvalues -- 3.72680 3.73107 3.74411 3.75336 3.77170 Alpha virt. eigenvalues -- 3.77700 3.79315 3.80277 3.80870 3.81828 Alpha virt. eigenvalues -- 3.82667 3.82769 3.84250 3.84813 3.85584 Alpha virt. eigenvalues -- 3.87386 3.88556 3.91360 3.91960 3.92590 Alpha virt. eigenvalues -- 3.94586 3.95241 3.96172 3.97338 3.98094 Alpha virt. eigenvalues -- 3.99344 4.00607 4.02499 4.02756 4.04789 Alpha virt. eigenvalues -- 4.09216 4.14507 4.15450 4.15853 4.16690 Alpha virt. eigenvalues -- 4.18088 4.18644 4.19656 4.21080 4.21508 Alpha virt. eigenvalues -- 4.25467 4.25890 4.26916 4.28030 4.29182 Alpha virt. eigenvalues -- 4.31107 4.32259 4.33775 4.35559 4.40558 Alpha virt. eigenvalues -- 4.41774 4.42343 4.42957 4.43821 4.45647 Alpha virt. eigenvalues -- 4.46379 4.46601 4.48641 4.50111 4.51542 Alpha virt. eigenvalues -- 4.52786 4.53374 4.54509 4.56112 4.56736 Alpha virt. eigenvalues -- 4.57409 4.57781 4.59912 4.60720 4.62069 Alpha virt. eigenvalues -- 4.64021 4.65738 4.66367 4.68105 4.69131 Alpha virt. eigenvalues -- 4.70104 4.71671 4.72220 4.72615 4.73571 Alpha virt. eigenvalues -- 4.76913 4.78409 4.78747 4.82994 4.85170 Alpha virt. eigenvalues -- 4.87024 4.88313 4.88581 4.98548 4.99582 Alpha virt. eigenvalues -- 5.00835 5.02148 5.03676 5.03957 5.04522 Alpha virt. eigenvalues -- 5.06779 5.08594 5.08975 5.12670 5.18534 Alpha virt. eigenvalues -- 5.19581 5.19763 5.21514 5.23841 5.25716 Alpha virt. eigenvalues -- 5.28110 5.30807 5.47473 5.47714 5.50087 Alpha virt. eigenvalues -- 5.51066 5.51947 5.52674 5.53078 5.54558 Alpha virt. eigenvalues -- 5.55128 5.55466 5.55857 5.56554 5.57131 Alpha virt. eigenvalues -- 5.58183 5.58995 5.59273 5.60680 5.63110 Alpha virt. eigenvalues -- 5.63202 5.64343 5.64443 5.65568 5.66631 Alpha virt. eigenvalues -- 5.68110 5.73237 5.73832 5.74569 5.79782 Alpha virt. eigenvalues -- 5.83685 5.84921 5.86724 5.99018 6.02114 Alpha virt. eigenvalues -- 6.02817 6.03356 6.04977 6.06083 6.07333 Alpha virt. eigenvalues -- 6.09104 6.17398 6.20904 6.23669 6.24491 Alpha virt. eigenvalues -- 6.30218 6.31547 6.36987 6.60804 6.63350 Alpha virt. eigenvalues -- 6.94510 6.96226 6.96271 6.98412 7.00371 Alpha virt. eigenvalues -- 7.02099 7.02617 7.04099 7.04902 7.05620 Alpha virt. eigenvalues -- 7.07239 7.07596 7.08411 7.11063 7.13484 Alpha virt. eigenvalues -- 7.15516 7.16330 7.16979 7.18330 7.19734 Alpha virt. eigenvalues -- 7.26490 7.46672 7.47857 7.48726 7.49730 Alpha virt. eigenvalues -- 7.51449 7.52293 7.53894 7.61841 7.65012 Alpha virt. eigenvalues -- 8.16462 8.20102 8.22515 8.34552 8.36009 Alpha virt. eigenvalues -- 8.45422 8.57742 8.60981 8.63513 8.70197 Alpha virt. eigenvalues -- 9.17832 9.20884 9.24476 9.30555 9.32096 Alpha virt. eigenvalues -- 9.44217 9.53220 9.61025 9.66146 9.72346 Alpha virt. eigenvalues -- 9.75604 9.76365 16.13031 19.28242 19.32341 Alpha virt. eigenvalues -- 19.70660 19.73979 23.23168 23.48228 23.48843 Alpha virt. eigenvalues -- 23.73464 23.75622 23.88180 23.88830 23.93206 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 16.255775 0.320578 -0.060922 -0.053559 0.003345 -0.010279 2 S 0.320578 16.007959 0.111825 -0.062541 0.000103 -0.000978 3 S -0.060922 0.111825 15.997865 0.317350 0.000194 0.000584 4 S -0.053559 -0.062541 0.317350 16.262212 -0.015274 -0.013520 5 C 0.003345 0.000103 0.000194 -0.015274 5.030004 -0.050115 6 C -0.010279 -0.000978 0.000584 -0.013520 -0.050115 5.043027 7 C -0.004062 -0.000061 0.000013 0.002986 -0.045862 -0.042075 8 P -0.023706 0.005143 0.006020 0.032427 0.398399 0.336391 9 C -0.008304 -0.026936 -0.034246 -0.012176 0.000731 -0.000142 10 C -0.028635 0.017773 -0.016356 0.058961 -0.005960 0.000534 11 C 0.024213 -0.008653 0.007574 -0.093477 0.002960 0.001332 12 C -0.112140 0.009432 -0.009115 0.025792 -0.007515 0.002828 13 C 0.050891 -0.024347 0.004687 -0.035925 -0.000409 -0.000064 14 H -0.000143 0.000004 0.000012 0.000571 0.385548 -0.005644 15 H -0.000183 0.000012 0.000049 -0.002523 0.399573 0.008094 16 H -0.000109 0.000004 -0.000274 0.008005 0.400260 -0.005578 17 H 0.001469 -0.000014 0.000006 -0.000107 -0.007437 0.386832 18 H -0.002399 0.000003 -0.000635 0.012711 -0.004571 0.394198 19 H 0.002074 0.000053 0.000047 0.000052 0.006401 0.402329 20 H 0.000017 0.000003 0.000001 -0.000105 -0.005691 -0.008076 21 H 0.000311 0.000023 0.000009 -0.000119 0.006610 -0.003907 22 H -0.000038 0.000003 0.000004 0.000051 -0.002700 0.007190 23 H -0.002731 0.002245 0.010874 -0.005820 -0.000024 -0.000008 24 H 0.000136 0.000751 0.001648 0.004521 0.000234 -0.000011 25 H 0.000314 0.000049 0.000122 -0.000687 -0.001736 0.000305 26 H 0.002421 0.006005 0.000477 0.000439 0.000009 -0.000047 27 H -0.000612 0.000241 0.000077 0.000095 0.000111 -0.000044 28 Mn 0.069346 -0.175276 -0.160633 -0.006456 -0.057496 -0.030483 7 8 9 10 11 12 1 S -0.004062 -0.023706 -0.008304 -0.028635 0.024213 -0.112140 2 S -0.000061 0.005143 -0.026936 0.017773 -0.008653 0.009432 3 S 0.000013 0.006020 -0.034246 -0.016356 0.007574 -0.009115 4 S 0.002986 0.032427 -0.012176 0.058961 -0.093477 0.025792 5 C -0.045862 0.398399 0.000731 -0.005960 0.002960 -0.007515 6 C -0.042075 0.336391 -0.000142 0.000534 0.001332 0.002828 7 C 5.031738 0.340282 -0.000220 -0.002266 0.003037 -0.013856 8 P 0.340282 13.955496 0.015708 -0.095239 0.073278 -0.051971 9 C -0.000220 0.015708 4.933526 0.377855 0.048578 -0.078435 10 C -0.002266 -0.095239 0.377855 5.318752 0.032734 0.357898 11 C 0.003037 0.073278 0.048578 0.032734 5.574005 -0.140153 12 C -0.013856 -0.051971 -0.078435 0.357898 -0.140153 5.809635 13 C 0.002753 -0.043797 0.490801 -0.197187 0.208999 0.124533 14 H -0.008136 0.000821 -0.000023 0.000059 -0.000043 0.000295 15 H -0.004600 -0.009226 0.000100 -0.002449 0.004056 0.001025 16 H 0.007169 -0.010869 0.000127 -0.000683 0.001342 -0.000889 17 H -0.007041 0.002977 0.000003 0.000007 -0.000140 0.000107 18 H 0.007810 -0.008587 0.000161 -0.000276 0.000530 -0.000675 19 H -0.004446 -0.007809 0.000039 -0.000045 0.000114 0.000069 20 H 0.384742 0.000385 0.000023 -0.000121 0.000365 0.000681 21 H 0.406578 -0.013238 0.000131 -0.000175 0.000319 -0.005573 22 H 0.401512 -0.004710 -0.000395 -0.000042 0.005960 -0.003365 23 H 0.000018 -0.000115 0.390468 -0.017847 0.007662 0.003942 24 H -0.000025 0.000912 -0.029470 0.392193 -0.012909 -0.000266 25 H -0.000158 0.004518 -0.001173 -0.031461 0.450329 -0.054639 26 H 0.000099 0.001034 -0.032830 0.008041 -0.005050 -0.006579 27 H 0.001977 -0.011139 -0.000423 0.012858 -0.039775 0.424657 28 Mn -0.026787 -0.129037 0.045311 -0.127310 0.040618 -0.158912 13 14 15 16 17 18 1 S 0.050891 -0.000143 -0.000183 -0.000109 0.001469 -0.002399 2 S -0.024347 0.000004 0.000012 0.000004 -0.000014 0.000003 3 S 0.004687 0.000012 0.000049 -0.000274 0.000006 -0.000635 4 S -0.035925 0.000571 -0.002523 0.008005 -0.000107 0.012711 5 C -0.000409 0.385548 0.399573 0.400260 -0.007437 -0.004571 6 C -0.000064 -0.005644 0.008094 -0.005578 0.386832 0.394198 7 C 0.002753 -0.008136 -0.004600 0.007169 -0.007041 0.007810 8 P -0.043797 0.000821 -0.009226 -0.010869 0.002977 -0.008587 9 C 0.490801 -0.000023 0.000100 0.000127 0.000003 0.000161 10 C -0.197187 0.000059 -0.002449 -0.000683 0.000007 -0.000276 11 C 0.208999 -0.000043 0.004056 0.001342 -0.000140 0.000530 12 C 0.124533 0.000295 0.001025 -0.000889 0.000107 -0.000675 13 C 5.129882 -0.000034 -0.000057 0.000215 -0.000051 0.000226 14 H -0.000034 0.519089 -0.003566 -0.006884 0.002156 -0.000723 15 H -0.000057 -0.003566 0.512167 -0.005614 0.000012 -0.000033 16 H 0.000215 -0.006884 -0.005614 0.512972 -0.000443 0.001647 17 H -0.000051 0.002156 0.000012 -0.000443 0.509742 -0.005090 18 H 0.000226 -0.000723 -0.000033 0.001647 -0.005090 0.522712 19 H -0.000221 0.000032 -0.000256 0.000047 -0.006366 -0.005278 20 H -0.000086 0.002507 -0.000013 0.000083 0.002204 0.000024 21 H -0.000034 0.000040 -0.000036 -0.000235 -0.000089 -0.000086 22 H 0.000325 -0.000070 0.000479 -0.000089 -0.000040 -0.000305 23 H -0.011846 -0.000000 0.000000 0.000005 0.000000 0.000003 24 H 0.005660 0.000008 0.000290 -0.000037 0.000001 -0.000008 25 H 0.010040 0.000008 0.001492 0.000178 -0.000008 -0.000007 26 H 0.388422 0.000000 0.000001 -0.000001 0.000001 -0.000006 27 H -0.022387 -0.000013 0.000038 -0.000015 -0.000003 -0.000033 28 Mn -0.001470 0.007899 -0.008110 -0.011721 0.007873 -0.010429 19 20 21 22 23 24 1 S 0.002074 0.000017 0.000311 -0.000038 -0.002731 0.000136 2 S 0.000053 0.000003 0.000023 0.000003 0.002245 0.000751 3 S 0.000047 0.000001 0.000009 0.000004 0.010874 0.001648 4 S 0.000052 -0.000105 -0.000119 0.000051 -0.005820 0.004521 5 C 0.006401 -0.005691 0.006610 -0.002700 -0.000024 0.000234 6 C 0.402329 -0.008076 -0.003907 0.007190 -0.000008 -0.000011 7 C -0.004446 0.384742 0.406578 0.401512 0.000018 -0.000025 8 P -0.007809 0.000385 -0.013238 -0.004710 -0.000115 0.000912 9 C 0.000039 0.000023 0.000131 -0.000395 0.390468 -0.029470 10 C -0.000045 -0.000121 -0.000175 -0.000042 -0.017847 0.392193 11 C 0.000114 0.000365 0.000319 0.005960 0.007662 -0.012909 12 C 0.000069 0.000681 -0.005573 -0.003365 0.003942 -0.000266 13 C -0.000221 -0.000086 -0.000034 0.000325 -0.011846 0.005660 14 H 0.000032 0.002507 0.000040 -0.000070 -0.000000 0.000008 15 H -0.000256 -0.000013 -0.000036 0.000479 0.000000 0.000290 16 H 0.000047 0.000083 -0.000235 -0.000089 0.000005 -0.000037 17 H -0.006366 0.002204 -0.000089 -0.000040 0.000000 0.000001 18 H -0.005278 0.000024 -0.000086 -0.000305 0.000003 -0.000008 19 H 0.522724 -0.000006 0.000597 0.000055 0.000000 -0.000000 20 H -0.000006 0.505927 -0.002393 -0.003668 -0.000000 -0.000000 21 H 0.000597 -0.002393 0.510160 -0.007230 -0.000001 0.000002 22 H 0.000055 -0.003668 -0.007230 0.526248 -0.000001 0.000023 23 H 0.000000 -0.000000 -0.000001 -0.000001 0.511409 -0.000833 24 H -0.000000 -0.000000 0.000002 0.000023 -0.000833 0.508682 25 H -0.000006 -0.000036 0.000086 0.000475 -0.000214 0.001976 26 H 0.000013 -0.000000 0.000031 0.000018 -0.001131 -0.000114 27 H 0.000049 0.000225 -0.000398 -0.002973 -0.000267 -0.000066 28 Mn -0.010753 0.005338 0.000352 -0.020164 -0.000144 0.016116 25 26 27 28 1 S 0.000314 0.002421 -0.000612 0.069346 2 S 0.000049 0.006005 0.000241 -0.175276 3 S 0.000122 0.000477 0.000077 -0.160633 4 S -0.000687 0.000439 0.000095 -0.006456 5 C -0.001736 0.000009 0.000111 -0.057496 6 C 0.000305 -0.000047 -0.000044 -0.030483 7 C -0.000158 0.000099 0.001977 -0.026787 8 P 0.004518 0.001034 -0.011139 -0.129037 9 C -0.001173 -0.032830 -0.000423 0.045311 10 C -0.031461 0.008041 0.012858 -0.127310 11 C 0.450329 -0.005050 -0.039775 0.040618 12 C -0.054639 -0.006579 0.424657 -0.158912 13 C 0.010040 0.388422 -0.022387 -0.001470 14 H 0.000008 0.000000 -0.000013 0.007899 15 H 0.001492 0.000001 0.000038 -0.008110 16 H 0.000178 -0.000001 -0.000015 -0.011721 17 H -0.000008 0.000001 -0.000003 0.007873 18 H -0.000007 -0.000006 -0.000033 -0.010429 19 H -0.000006 0.000013 0.000049 -0.010753 20 H -0.000036 -0.000000 0.000225 0.005338 21 H 0.000086 0.000031 -0.000398 0.000352 22 H 0.000475 0.000018 -0.002973 -0.020164 23 H -0.000214 -0.001131 -0.000267 -0.000144 24 H 0.001976 -0.000114 -0.000066 0.016116 25 H 0.511160 -0.000063 0.000397 -0.012999 26 H -0.000063 0.510086 0.002009 0.019081 27 H 0.000397 0.002009 0.498927 -0.002203 28 Mn -0.012999 0.019081 -0.002203 24.540800 Mulliken charges: 1 1 S -0.423068 2 S -0.183402 3 S -0.177256 4 S -0.423886 5 C -0.429691 6 C -0.412673 7 C -0.431119 8 P 0.235651 9 C -0.078790 10 C -0.051616 11 C -0.187803 12 C -0.116813 13 C -0.079518 14 H 0.106232 15 H 0.109278 16 H 0.111388 17 H 0.113440 18 H 0.099116 19 H 0.100490 20 H 0.117669 21 H 0.108265 22 H 0.103447 23 H 0.114358 24 H 0.110588 25 H 0.121738 26 H 0.107636 27 H 0.138691 28 Mn 1.197651 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.423068 2 S -0.183402 3 S -0.177256 4 S -0.423886 5 C -0.102792 6 C -0.099627 7 C -0.101739 8 P 0.235651 9 C 0.035567 10 C 0.058972 11 C -0.066065 12 C 0.021878 13 C 0.028117 28 Mn 1.197651 APT charges: 1 1 S -0.237500 2 S -0.169239 3 S -0.192418 4 S -0.252998 5 C -0.309296 6 C -0.317218 7 C -0.293521 8 P 1.682458 9 C -0.053090 10 C 0.067302 11 C 0.019532 12 C 0.016594 13 C 0.042298 14 H -0.046393 15 H 0.005040 16 H 0.022737 17 H -0.036228 18 H 0.021784 19 H 0.017248 20 H -0.049448 21 H 0.008680 22 H 0.006217 23 H 0.092455 24 H 0.070734 25 H 0.054873 26 H 0.072599 27 H 0.062311 28 Mn -0.305513 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.237500 2 S -0.169239 3 S -0.192418 4 S -0.252998 5 C -0.327913 6 C -0.314413 7 C -0.328073 8 P 1.682458 9 C 0.039365 10 C 0.138036 11 C 0.074404 12 C 0.078905 13 C 0.114897 28 Mn -0.305513 Electronic spatial extent (au): = 4041.6433 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 7.7920 Y= 3.5143 Z= 0.1518 Tot= 8.5492 Quadrupole moment (field-independent basis, Debye-Ang): XX= -122.8170 YY= -134.2267 ZZ= -133.2122 XY= -7.3654 XZ= -0.9028 YZ= 0.1856 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.2683 YY= -4.1414 ZZ= -3.1269 XY= -7.3654 XZ= -0.9028 YZ= 0.1856 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 60.3428 YYY= -1.3807 ZZZ= 0.0685 XYY= 19.0760 XXY= 9.2337 XXZ= 0.4711 XZZ= 16.1504 YZZ= 18.3827 YYZ= -1.5735 XYZ= 0.9557 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2824.6932 YYYY= -1708.6865 ZZZZ= -1154.3878 XXXY= -59.7554 XXXZ= -6.3398 YYYX= -18.7209 YYYZ= -5.0684 ZZZX= -7.8090 ZZZY= 1.1831 XXYY= -746.8556 XXZZ= -685.6777 YYZZ= -456.3749 XXYZ= 0.5164 YYXZ= 0.9535 ZZXY= -13.4121 N-N= 2.172971275383D+03 E-N=-1.239907753634D+04 KE= 3.387874591860D+03 Exact polarizability: 370.445 23.337 317.172 1.639 -4.280 329.825 Approx polarizability: 547.612 43.589 473.783 2.909 -15.382 566.833 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33930 NPrTT= 100133 LenC2= 31384 LenP2D= 68392. 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 --- -10.4226 -8.9533 -4.3700 -0.0063 -0.0055 -0.0039 Low frequencies --- 56.9904 85.2795 101.7518 Diagonal vibrational polarizability: 34.9137726 19.4316510 66.8400950 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 -- 56.8284 85.2446 101.7422 Red. masses -- 3.5171 3.6758 7.4768 Frc consts -- 0.0067 0.0157 0.0456 IR Inten -- 0.8614 1.8302 5.2513 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 0.04 -0.02 -0.03 -0.02 0.01 0.15 0.03 0.11 2 16 0.02 0.03 -0.05 -0.03 0.04 0.00 0.09 -0.06 -0.09 3 16 -0.02 -0.07 -0.06 -0.04 -0.05 -0.01 -0.09 0.09 -0.06 4 16 -0.02 -0.02 -0.02 -0.03 0.02 -0.02 -0.13 -0.04 0.13 5 6 0.08 0.17 0.01 -0.08 -0.05 0.06 0.14 -0.12 -0.12 6 6 -0.06 -0.09 0.20 0.09 0.05 -0.05 -0.01 0.06 -0.20 7 6 -0.07 -0.10 -0.17 0.05 0.08 0.14 -0.08 0.06 -0.11 8 15 -0.01 -0.00 0.02 0.02 0.01 0.03 -0.00 -0.00 -0.04 9 6 0.02 -0.01 0.13 0.05 -0.01 0.14 -0.01 0.02 0.00 10 6 0.09 0.01 0.06 0.20 0.04 0.01 0.03 0.11 -0.03 11 6 0.05 0.02 -0.04 0.11 0.02 -0.16 0.01 0.06 -0.08 12 6 -0.05 0.01 -0.02 -0.07 -0.03 -0.15 -0.04 -0.07 -0.08 13 6 -0.07 -0.00 0.08 -0.11 -0.05 0.04 -0.05 -0.10 -0.02 14 1 0.06 0.12 -0.00 -0.05 0.00 0.11 0.10 -0.20 -0.23 15 1 0.15 0.23 -0.10 -0.16 -0.07 0.11 0.27 -0.14 -0.10 16 1 0.08 0.26 0.12 -0.09 -0.10 -0.02 0.12 -0.08 -0.09 17 1 -0.07 -0.09 0.23 0.10 0.07 -0.06 0.01 0.08 -0.30 18 1 -0.07 -0.02 0.28 0.10 0.01 -0.11 0.04 -0.01 -0.21 19 1 -0.07 -0.20 0.20 0.11 0.11 -0.06 -0.08 0.15 -0.18 20 1 -0.06 -0.09 -0.19 0.06 0.11 0.21 -0.07 0.07 -0.20 21 1 -0.16 -0.20 -0.17 0.12 0.07 0.13 -0.17 0.08 -0.08 22 1 -0.03 -0.05 -0.28 -0.02 0.08 0.15 -0.06 0.05 -0.09 23 1 0.03 -0.02 0.21 0.07 -0.02 0.29 -0.00 0.03 0.04 24 1 0.18 0.02 0.08 0.35 0.09 0.05 0.06 0.21 -0.01 25 1 0.09 0.03 -0.10 0.18 0.04 -0.28 0.03 0.10 -0.12 26 1 -0.14 -0.01 0.11 -0.25 -0.09 0.11 -0.08 -0.20 -0.01 27 1 -0.10 0.00 -0.08 -0.16 -0.07 -0.25 -0.07 -0.13 -0.12 28 25 0.00 0.01 0.02 0.01 -0.01 -0.02 -0.00 -0.01 0.15 4 5 6 A A A Frequencies -- 109.8007 117.5704 125.8781 Red. masses -- 7.8375 9.2116 9.4512 Frc consts -- 0.0557 0.0750 0.0882 IR Inten -- 4.2248 4.4933 0.4258 Atom AN X Y Z X Y Z X Y Z 1 16 -0.07 -0.17 0.05 0.09 -0.12 0.02 0.09 -0.08 -0.13 2 16 -0.09 -0.01 -0.06 0.05 -0.21 -0.06 0.14 0.05 -0.03 3 16 -0.11 0.17 -0.03 0.04 -0.03 -0.07 0.17 0.29 0.02 4 16 -0.12 0.09 -0.02 0.04 0.26 0.05 0.09 -0.12 0.07 5 6 0.15 0.14 -0.04 -0.09 -0.18 -0.03 -0.17 0.06 0.03 6 6 0.20 0.03 0.01 -0.18 -0.03 -0.07 0.03 -0.01 0.02 7 6 0.01 0.11 -0.09 -0.02 -0.11 -0.00 -0.11 0.06 0.02 8 15 0.09 0.04 -0.03 -0.07 -0.04 -0.02 -0.09 0.00 -0.01 9 6 0.04 -0.09 0.10 0.00 0.02 0.18 -0.04 0.03 0.13 10 6 0.03 -0.16 0.11 0.06 0.01 0.13 0.02 -0.08 0.06 11 6 0.03 -0.11 0.13 0.02 0.06 0.08 -0.01 -0.13 -0.03 12 6 0.04 -0.00 0.14 -0.05 0.14 0.09 -0.10 -0.08 -0.02 13 6 0.04 0.01 0.11 -0.07 0.12 0.15 -0.13 -0.01 0.08 14 1 0.14 0.11 -0.05 -0.11 -0.23 -0.05 -0.07 0.30 0.10 15 1 0.20 0.17 -0.10 -0.05 -0.22 0.04 -0.46 0.02 0.11 16 1 0.15 0.19 0.03 -0.13 -0.20 -0.09 -0.06 -0.14 -0.08 17 1 0.26 0.13 -0.06 -0.22 -0.11 -0.02 0.03 0.05 0.11 18 1 0.31 -0.04 0.08 -0.25 0.01 -0.12 0.02 -0.03 -0.02 19 1 0.11 -0.01 0.02 -0.12 0.00 -0.07 0.11 -0.04 0.01 20 1 0.04 0.15 -0.13 -0.05 -0.15 -0.03 -0.09 0.09 0.02 21 1 -0.04 0.11 -0.07 -0.03 -0.06 0.01 -0.11 0.05 0.01 22 1 -0.01 0.12 -0.09 0.03 -0.12 0.02 -0.15 0.06 0.02 23 1 0.04 -0.10 0.08 0.01 -0.02 0.22 -0.04 0.10 0.20 24 1 0.02 -0.24 0.10 0.12 -0.06 0.13 0.09 -0.10 0.07 25 1 0.02 -0.14 0.15 0.04 0.03 0.04 0.02 -0.16 -0.09 26 1 0.05 0.08 0.11 -0.12 0.18 0.17 -0.20 0.03 0.11 27 1 0.05 0.06 0.15 -0.07 0.20 0.07 -0.15 -0.10 -0.07 28 25 0.03 -0.07 -0.06 -0.00 0.09 -0.08 -0.10 -0.05 -0.02 7 8 9 A A A Frequencies -- 142.9926 165.6780 187.1538 Red. masses -- 15.8093 5.2285 3.0000 Frc consts -- 0.1905 0.0846 0.0619 IR Inten -- 0.2590 4.4863 3.5454 Atom AN X Y Z X Y Z X Y Z 1 16 0.05 -0.24 -0.01 0.01 -0.10 0.03 0.02 0.12 -0.03 2 16 0.16 0.47 0.03 0.02 -0.03 0.01 0.01 -0.01 0.03 3 16 0.00 -0.21 -0.05 -0.03 -0.12 -0.01 -0.04 -0.03 -0.01 4 16 0.04 0.20 0.16 -0.03 -0.05 0.03 -0.02 0.09 0.10 5 6 0.13 -0.09 -0.04 -0.12 0.12 -0.01 -0.12 0.01 -0.00 6 6 -0.01 0.02 -0.07 0.01 0.06 -0.03 0.18 -0.07 0.01 7 6 -0.11 0.05 -0.04 -0.13 0.09 -0.06 -0.01 -0.02 -0.08 8 15 -0.02 -0.02 0.04 -0.08 0.05 -0.03 0.01 -0.04 -0.06 9 6 -0.09 -0.08 -0.06 0.14 0.20 -0.03 -0.01 -0.04 -0.01 10 6 -0.14 -0.02 -0.02 0.11 0.08 -0.00 -0.02 -0.04 -0.00 11 6 -0.11 -0.02 0.04 0.14 -0.09 0.03 -0.01 -0.02 0.01 12 6 -0.05 -0.05 0.04 0.18 -0.07 0.03 -0.00 -0.01 0.01 13 6 -0.04 -0.12 -0.04 0.18 0.11 -0.01 0.00 -0.01 -0.00 14 1 0.09 -0.16 -0.17 -0.04 0.31 0.04 0.04 0.38 0.13 15 1 0.26 -0.10 -0.04 -0.34 0.10 0.04 -0.57 -0.06 0.15 16 1 0.14 -0.06 0.02 -0.02 -0.02 -0.08 0.02 -0.30 -0.23 17 1 0.01 0.04 -0.14 0.03 0.11 0.00 0.22 0.05 0.06 18 1 0.03 -0.04 -0.08 0.03 0.01 -0.07 0.25 -0.13 0.04 19 1 -0.05 0.09 -0.06 0.06 0.07 -0.04 0.19 -0.16 0.01 20 1 -0.09 0.07 -0.15 -0.13 0.07 -0.13 0.00 -0.00 -0.08 21 1 -0.22 0.09 -0.01 -0.18 0.12 -0.04 -0.03 -0.05 -0.08 22 1 -0.10 0.03 -0.01 -0.08 0.07 -0.03 -0.03 -0.01 -0.10 23 1 -0.09 -0.10 -0.09 0.12 0.33 -0.06 -0.01 -0.06 -0.02 24 1 -0.18 0.01 -0.03 0.06 0.11 -0.01 -0.03 -0.06 -0.01 25 1 -0.14 0.01 0.10 0.12 -0.20 0.06 -0.02 -0.02 0.02 26 1 0.01 -0.16 -0.06 0.21 0.18 -0.03 0.01 -0.01 -0.01 27 1 -0.02 -0.04 0.07 0.20 -0.15 0.05 0.00 0.01 0.02 28 25 -0.04 -0.04 -0.04 -0.05 0.02 0.00 0.01 -0.02 0.00 10 11 12 A A A Frequencies -- 195.1708 207.0817 220.8476 Red. masses -- 4.2506 2.4070 2.1002 Frc consts -- 0.0954 0.0608 0.0604 IR Inten -- 2.3698 4.0057 0.8243 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 -0.10 0.17 0.02 0.01 -0.01 0.01 -0.02 0.02 2 16 0.03 0.07 -0.02 0.02 0.01 0.01 0.02 0.01 0.01 3 16 -0.02 0.01 0.02 -0.02 -0.01 -0.00 -0.00 -0.01 0.01 4 16 -0.02 -0.09 -0.10 -0.02 0.00 0.08 -0.01 -0.03 -0.02 5 6 -0.16 0.00 0.00 -0.09 0.14 -0.01 -0.01 -0.03 -0.02 6 6 -0.01 -0.01 -0.00 -0.05 0.04 -0.09 0.18 -0.07 -0.00 7 6 0.08 -0.08 -0.09 0.17 -0.10 0.03 0.01 -0.04 0.03 8 15 0.03 0.02 -0.07 0.01 0.04 -0.07 -0.01 -0.07 -0.03 9 6 -0.04 -0.04 0.00 -0.00 -0.02 0.01 -0.02 0.09 0.01 10 6 -0.04 0.02 0.01 -0.00 -0.04 0.01 -0.02 0.06 0.01 11 6 -0.05 0.11 0.01 -0.00 -0.05 0.01 -0.02 0.04 0.00 12 6 -0.05 0.10 0.01 -0.00 -0.04 0.01 -0.02 0.05 0.00 13 6 -0.04 0.01 0.00 -0.00 -0.02 0.01 -0.02 0.08 0.01 14 1 -0.02 0.32 0.16 -0.18 -0.12 0.10 -0.13 -0.32 -0.03 15 1 -0.58 -0.08 0.17 0.14 0.26 -0.23 0.31 0.06 -0.19 16 1 -0.07 -0.28 -0.25 -0.27 0.43 0.14 -0.16 0.25 0.15 17 1 -0.05 -0.06 0.10 -0.10 -0.05 -0.04 0.32 0.18 -0.15 18 1 -0.09 0.05 -0.05 -0.15 0.09 -0.18 0.43 -0.24 0.17 19 1 0.10 -0.04 -0.03 0.03 0.11 -0.10 -0.01 -0.18 0.03 20 1 0.05 -0.13 -0.06 0.12 -0.15 0.26 0.03 0.02 0.16 21 1 0.08 -0.13 -0.09 0.37 -0.20 -0.04 0.10 -0.14 -0.01 22 1 0.12 -0.06 -0.14 0.16 -0.05 -0.06 -0.10 0.00 -0.04 23 1 -0.03 -0.11 -0.00 -0.00 0.00 0.02 -0.02 0.10 0.01 24 1 -0.04 0.01 0.01 -0.00 -0.04 0.01 -0.02 0.06 0.01 25 1 -0.05 0.16 0.01 0.00 -0.05 0.01 -0.02 0.02 0.00 26 1 -0.03 -0.03 0.00 -0.01 -0.01 0.01 -0.03 0.10 0.01 27 1 -0.04 0.15 0.02 0.00 -0.05 0.01 -0.02 0.04 0.00 28 25 0.05 0.03 0.01 -0.01 -0.01 -0.00 -0.03 0.03 -0.01 13 14 15 A A A Frequencies -- 235.3363 238.2497 245.9096 Red. masses -- 3.0575 2.0376 4.9803 Frc consts -- 0.0998 0.0681 0.1774 IR Inten -- 6.1136 8.9152 4.8366 Atom AN X Y Z X Y Z X Y Z 1 16 -0.05 -0.05 -0.04 0.03 0.02 0.03 -0.08 -0.00 0.08 2 16 -0.04 -0.00 -0.03 0.03 0.01 0.01 -0.14 0.02 -0.11 3 16 0.02 -0.01 -0.05 -0.02 -0.01 0.02 0.15 0.00 -0.13 4 16 0.00 -0.03 0.07 -0.02 -0.01 0.01 0.11 0.03 0.04 5 6 0.11 -0.07 -0.06 -0.03 -0.01 -0.08 -0.12 0.06 0.02 6 6 0.00 0.00 0.09 -0.10 -0.06 0.10 -0.01 -0.00 -0.04 7 6 0.18 -0.06 0.01 0.02 0.13 0.08 -0.04 0.01 0.00 8 15 0.07 0.05 -0.03 -0.01 0.02 -0.08 -0.04 -0.01 -0.02 9 6 -0.02 0.11 0.02 0.01 -0.03 -0.00 0.01 -0.05 -0.01 10 6 -0.02 0.08 0.01 0.02 -0.05 -0.01 -0.01 0.06 0.01 11 6 -0.02 -0.01 0.00 0.01 -0.02 -0.01 -0.00 0.04 0.03 12 6 -0.02 -0.04 0.00 0.00 0.01 -0.01 0.03 -0.06 0.02 13 6 -0.02 0.03 0.01 0.00 0.00 -0.00 0.03 -0.12 0.00 14 1 0.21 0.20 -0.15 -0.05 -0.07 -0.08 -0.13 -0.00 0.13 15 1 -0.15 -0.21 0.19 0.02 -0.02 -0.07 -0.10 0.12 -0.08 16 1 0.28 -0.39 -0.26 -0.07 0.01 -0.09 -0.19 0.15 0.06 17 1 0.02 0.01 0.06 -0.03 0.01 -0.11 0.13 0.17 -0.42 18 1 0.04 0.07 0.24 0.08 0.02 0.51 0.28 -0.13 0.27 19 1 -0.09 -0.14 0.10 -0.46 -0.33 0.16 -0.44 -0.06 0.04 20 1 0.11 -0.17 0.07 0.03 0.14 0.05 -0.01 0.08 0.09 21 1 0.27 -0.02 -0.01 0.11 0.35 0.09 0.01 -0.07 -0.02 22 1 0.27 -0.07 0.02 -0.04 0.03 0.30 -0.13 0.05 -0.05 23 1 -0.03 0.18 0.03 0.01 -0.04 0.00 0.01 -0.06 -0.03 24 1 -0.02 0.13 0.02 0.02 -0.07 -0.01 -0.03 0.13 0.02 25 1 -0.01 -0.05 -0.00 0.01 -0.02 -0.01 -0.01 0.09 0.04 26 1 -0.03 0.04 0.01 0.00 0.02 -0.00 0.05 -0.20 -0.00 27 1 -0.01 -0.10 -0.00 0.00 0.03 -0.01 0.04 -0.09 0.03 28 25 -0.06 0.02 0.02 0.02 -0.01 -0.02 0.03 -0.01 0.08 16 17 18 A A A Frequencies -- 254.5896 278.9552 285.0255 Red. masses -- 1.5924 1.5011 18.0963 Frc consts -- 0.0608 0.0688 0.8662 IR Inten -- 1.7771 1.2317 0.6394 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 0.03 -0.01 0.01 0.02 -0.01 -0.07 -0.06 2 16 -0.02 0.01 -0.01 -0.02 0.00 0.00 0.02 -0.04 0.50 3 16 0.02 0.00 -0.03 0.02 -0.00 -0.03 -0.04 0.09 -0.47 4 16 0.01 -0.00 0.01 0.01 -0.00 0.02 -0.04 -0.11 0.04 5 6 0.04 0.06 -0.05 -0.05 -0.10 -0.02 -0.04 0.03 0.07 6 6 0.03 -0.09 -0.00 0.03 -0.00 0.09 -0.07 -0.01 -0.05 7 6 -0.00 0.04 0.08 -0.02 0.07 -0.05 -0.03 0.04 -0.03 8 15 -0.01 -0.06 -0.04 0.01 0.05 -0.02 0.06 -0.04 0.02 9 6 -0.01 0.02 0.00 0.00 0.00 -0.01 -0.01 0.04 -0.00 10 6 -0.01 0.03 0.00 0.00 -0.01 -0.00 -0.02 0.06 0.00 11 6 -0.01 0.03 0.00 0.00 -0.02 0.00 -0.03 0.11 0.00 12 6 -0.01 0.01 0.00 0.01 -0.02 -0.00 -0.03 0.11 0.01 13 6 -0.01 0.00 0.00 0.01 -0.00 -0.00 -0.02 0.08 0.00 14 1 0.06 0.12 -0.06 -0.16 -0.37 -0.03 -0.03 0.02 0.19 15 1 0.02 0.12 -0.14 0.19 -0.14 0.03 -0.09 0.07 0.00 16 1 0.11 0.09 0.06 -0.23 0.03 -0.07 -0.10 0.07 0.06 17 1 -0.10 -0.22 0.38 -0.08 -0.11 0.44 -0.05 -0.04 -0.30 18 1 -0.24 0.02 -0.28 -0.19 0.14 -0.07 0.01 -0.00 0.09 19 1 0.44 -0.07 -0.08 0.35 -0.09 0.02 -0.32 0.06 0.00 20 1 -0.03 -0.03 -0.10 0.06 0.23 0.15 0.02 0.12 -0.14 21 1 -0.01 0.38 0.13 0.05 -0.20 -0.10 -0.15 0.07 0.00 22 1 0.06 -0.11 0.38 -0.21 0.19 -0.26 -0.07 0.04 -0.00 23 1 -0.01 0.01 0.01 0.00 0.01 -0.01 -0.01 0.02 -0.00 24 1 -0.00 0.05 0.01 -0.00 -0.01 -0.01 -0.02 0.05 -0.00 25 1 -0.01 0.04 -0.00 0.00 -0.03 0.01 -0.03 0.16 0.00 26 1 -0.01 -0.01 0.00 0.01 0.00 -0.01 -0.02 0.08 0.00 27 1 -0.01 0.01 0.00 0.00 -0.02 -0.01 -0.03 0.18 0.01 28 25 -0.00 0.00 0.01 0.00 -0.00 0.00 0.08 -0.02 -0.01 19 20 21 A A A Frequencies -- 293.5413 303.1185 308.1747 Red. masses -- 1.3009 5.4196 7.2131 Frc consts -- 0.0660 0.2934 0.4036 IR Inten -- 3.8502 7.7544 7.3717 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.01 0.03 0.08 0.09 0.20 -0.02 0.04 0.10 2 16 0.00 0.00 0.00 -0.01 0.01 0.06 -0.08 0.03 -0.10 3 16 -0.00 -0.00 -0.01 0.03 0.01 -0.09 0.05 -0.03 -0.01 4 16 0.00 0.01 -0.01 0.05 0.06 -0.09 -0.03 -0.14 0.24 5 6 0.07 0.04 -0.02 0.05 -0.02 -0.03 0.03 -0.02 0.10 6 6 -0.04 -0.03 -0.03 0.06 0.08 0.03 -0.02 0.02 -0.03 7 6 -0.01 0.02 0.06 0.03 -0.11 0.02 -0.04 0.00 -0.02 8 15 -0.01 -0.04 -0.00 -0.08 0.06 0.03 0.05 -0.03 0.07 9 6 -0.00 0.02 -0.00 -0.02 0.03 -0.02 -0.00 0.00 -0.05 10 6 -0.00 -0.02 -0.00 -0.00 -0.14 -0.03 0.03 -0.19 -0.07 11 6 -0.00 -0.02 -0.00 -0.00 -0.19 -0.04 0.01 -0.01 -0.08 12 6 -0.00 0.01 -0.00 -0.03 -0.10 -0.04 -0.03 0.19 -0.06 13 6 -0.00 0.03 -0.00 -0.04 0.05 -0.02 -0.04 0.25 -0.04 14 1 0.16 0.28 -0.07 0.04 -0.02 -0.21 0.01 -0.06 0.11 15 1 -0.12 0.04 -0.01 0.14 -0.08 0.06 0.07 0.00 0.07 16 1 0.25 -0.11 -0.01 0.13 -0.08 -0.02 0.00 0.03 0.12 17 1 -0.06 -0.08 -0.05 0.12 0.22 0.05 -0.03 -0.05 -0.16 18 1 -0.07 -0.01 -0.05 0.15 -0.04 0.01 -0.03 0.00 -0.06 19 1 -0.05 0.01 -0.03 0.09 0.06 0.03 -0.10 0.16 -0.01 20 1 0.11 0.28 0.49 -0.13 -0.40 -0.12 -0.02 0.01 -0.24 21 1 0.24 -0.37 -0.06 0.00 0.09 0.06 -0.25 0.07 0.03 22 1 -0.38 0.19 -0.20 0.37 -0.21 0.13 0.03 -0.02 0.00 23 1 -0.00 0.02 -0.01 -0.03 0.11 -0.00 0.00 -0.04 -0.04 24 1 -0.01 -0.03 -0.01 0.00 -0.20 -0.04 0.05 -0.38 -0.09 25 1 -0.00 -0.03 0.00 0.02 -0.29 -0.06 0.03 -0.04 -0.11 26 1 -0.00 0.06 -0.00 -0.05 0.13 -0.01 -0.05 0.41 -0.04 27 1 -0.01 -0.00 -0.01 -0.03 -0.15 -0.05 -0.06 0.33 -0.08 28 25 -0.01 -0.01 -0.01 -0.07 -0.03 -0.03 0.03 0.02 -0.10 22 23 24 A A A Frequencies -- 339.7064 374.6116 398.4944 Red. masses -- 3.7881 8.6763 9.4837 Frc consts -- 0.2576 0.7174 0.8873 IR Inten -- 23.4902 12.2797 16.5247 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 0.01 0.03 -0.06 -0.09 -0.10 -0.06 -0.06 -0.01 2 16 0.00 0.00 -0.02 0.01 0.01 -0.02 0.05 0.00 0.03 3 16 -0.01 -0.01 0.02 -0.02 -0.01 0.00 0.02 0.00 -0.04 4 16 0.03 0.06 -0.06 0.04 0.08 -0.04 -0.01 0.02 -0.05 5 6 -0.05 0.01 0.11 -0.03 0.01 -0.07 0.01 0.00 0.05 6 6 -0.06 -0.07 -0.05 0.02 0.03 0.03 0.01 -0.08 -0.04 7 6 0.03 0.10 -0.08 0.00 -0.05 0.04 0.03 0.05 -0.03 8 15 0.17 -0.07 0.00 -0.10 0.05 -0.03 0.10 -0.06 -0.01 9 6 -0.06 0.18 0.01 -0.03 0.08 -0.08 0.05 -0.24 -0.06 10 6 -0.05 0.04 -0.00 0.01 -0.20 -0.10 0.07 -0.32 -0.06 11 6 -0.04 -0.11 -0.01 0.01 -0.04 -0.12 0.08 -0.15 -0.07 12 6 -0.05 -0.07 -0.01 -0.08 0.19 -0.08 0.04 -0.00 -0.07 13 6 -0.06 0.10 0.01 -0.06 0.32 -0.05 0.04 -0.05 -0.06 14 1 -0.07 -0.09 0.39 -0.03 0.02 -0.14 0.02 0.01 0.20 15 1 -0.10 0.07 0.01 0.00 -0.01 -0.04 -0.07 0.04 -0.01 16 1 -0.24 0.13 0.06 0.01 -0.01 -0.06 -0.05 0.05 0.04 17 1 -0.13 -0.27 -0.20 0.04 0.14 0.13 -0.02 -0.14 -0.08 18 1 -0.14 0.07 0.02 0.04 -0.01 0.01 -0.02 -0.03 -0.00 19 1 -0.21 0.02 -0.02 0.11 -0.05 0.01 -0.05 -0.06 -0.02 20 1 0.12 0.23 -0.28 -0.07 -0.16 0.13 0.10 0.16 -0.10 21 1 -0.17 0.17 -0.02 0.12 -0.03 0.01 -0.04 0.07 -0.01 22 1 -0.05 0.08 -0.01 0.07 -0.06 0.05 -0.06 0.05 -0.00 23 1 -0.07 0.29 0.01 -0.03 0.08 -0.07 0.05 -0.32 -0.06 24 1 -0.06 0.06 -0.00 0.02 -0.33 -0.11 0.08 -0.54 -0.09 25 1 -0.04 -0.15 -0.01 0.03 -0.01 -0.16 0.10 -0.21 -0.09 26 1 -0.08 0.16 0.01 -0.07 0.47 -0.05 0.04 -0.07 -0.06 27 1 -0.06 -0.12 -0.03 -0.12 0.25 -0.13 0.03 -0.04 -0.09 28 25 -0.02 -0.05 0.02 0.10 -0.10 0.21 -0.13 0.25 0.13 25 26 27 A A A Frequencies -- 458.8648 533.9325 535.2024 Red. masses -- 9.7355 29.3415 30.2980 Frc consts -- 1.2078 4.9284 5.1133 IR Inten -- 16.5302 26.0565 62.8560 Atom AN X Y Z X Y Z X Y Z 1 16 -0.05 -0.03 -0.02 0.30 -0.08 -0.09 0.58 -0.11 -0.19 2 16 0.00 -0.01 -0.00 -0.31 0.04 -0.02 -0.55 0.09 0.14 3 16 -0.00 -0.01 0.01 -0.57 0.07 0.00 0.30 -0.06 0.10 4 16 -0.05 -0.03 0.02 0.59 -0.11 0.09 -0.33 0.04 -0.07 5 6 -0.00 0.01 -0.03 -0.02 -0.01 0.00 -0.00 0.01 -0.04 6 6 0.01 0.00 0.01 -0.01 0.00 -0.00 -0.02 -0.01 -0.02 7 6 -0.06 -0.03 0.04 -0.02 -0.01 0.01 0.01 0.00 -0.00 8 15 -0.06 -0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.01 9 6 -0.13 0.21 0.03 0.01 -0.01 0.01 -0.00 0.01 -0.04 10 6 -0.13 -0.03 0.02 -0.00 -0.02 0.00 0.02 -0.08 -0.02 11 6 -0.08 -0.32 0.02 0.01 -0.05 -0.00 0.00 0.04 -0.01 12 6 -0.09 -0.32 -0.03 0.00 -0.01 -0.01 0.00 -0.05 -0.01 13 6 -0.15 -0.05 0.02 0.00 -0.04 -0.00 -0.02 0.06 -0.02 14 1 0.01 0.06 -0.11 -0.04 -0.04 -0.04 0.01 0.04 0.01 15 1 0.01 0.01 -0.03 0.04 0.00 -0.02 -0.06 0.01 -0.04 16 1 0.07 -0.02 0.02 -0.01 0.02 0.05 -0.01 0.00 -0.06 17 1 0.05 0.11 0.05 0.02 0.08 -0.00 -0.00 0.01 -0.02 18 1 0.06 -0.08 -0.03 0.04 -0.03 0.03 0.00 -0.01 0.01 19 1 0.07 -0.01 -0.01 -0.01 -0.02 0.00 -0.03 -0.05 -0.01 20 1 -0.06 -0.03 0.03 -0.02 -0.01 0.01 -0.01 -0.01 0.04 21 1 -0.05 -0.00 0.04 -0.03 -0.02 0.01 0.06 0.01 -0.01 22 1 -0.07 -0.04 0.06 -0.02 -0.01 0.01 0.01 -0.00 0.02 23 1 -0.14 0.27 0.05 0.02 -0.12 0.01 0.00 -0.02 -0.05 24 1 -0.19 -0.07 0.00 -0.00 -0.15 -0.02 0.01 -0.10 -0.03 25 1 -0.08 -0.34 0.02 0.01 -0.08 -0.00 0.01 0.02 -0.01 26 1 -0.21 -0.13 0.05 -0.00 -0.13 0.00 -0.00 0.00 -0.02 27 1 -0.10 -0.40 -0.04 0.00 -0.06 -0.01 0.01 -0.09 -0.01 28 25 0.24 0.17 -0.02 0.00 0.09 0.00 -0.00 0.03 0.05 28 29 30 A A A Frequencies -- 599.1384 606.1095 693.4463 Red. masses -- 5.3658 4.3165 3.8624 Frc consts -- 1.1348 0.9343 1.0943 IR Inten -- 1.0895 1.0769 36.6602 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 2 16 0.02 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 3 16 -0.01 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 4 16 0.01 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 5 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.08 -0.03 0.26 6 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 -0.22 -0.11 7 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.16 0.14 -0.13 8 15 0.00 0.00 0.00 0.00 -0.00 0.00 -0.14 0.06 -0.01 9 6 -0.00 0.00 -0.01 0.00 0.33 0.02 0.00 0.00 -0.00 10 6 0.04 -0.19 0.00 0.02 -0.27 -0.01 -0.00 -0.00 0.00 11 6 -0.04 0.40 0.04 -0.00 0.13 -0.01 -0.00 0.00 0.00 12 6 0.05 -0.39 -0.00 0.00 0.13 0.02 -0.00 0.00 0.00 13 6 -0.03 0.19 0.03 0.02 -0.29 -0.02 -0.00 -0.00 -0.00 14 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.07 -0.02 0.12 15 1 -0.01 0.01 -0.02 -0.00 0.00 -0.01 0.17 -0.06 0.31 16 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.16 -0.07 0.31 17 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.03 -0.07 -0.03 18 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.06 -0.33 -0.12 19 1 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.06 -0.31 -0.13 20 1 -0.00 0.01 -0.01 -0.00 -0.00 0.01 0.09 0.04 -0.04 21 1 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.29 0.14 -0.16 22 1 -0.01 0.00 0.00 -0.01 0.00 -0.00 0.26 0.14 -0.14 23 1 -0.01 -0.00 -0.03 -0.02 0.52 0.03 0.00 0.00 0.00 24 1 0.07 -0.30 -0.00 0.02 -0.42 -0.03 -0.00 0.00 0.00 25 1 -0.05 0.43 0.06 0.01 0.16 -0.03 0.01 -0.04 -0.01 26 1 -0.06 0.26 0.04 0.02 -0.44 -0.01 0.00 -0.01 -0.00 27 1 0.06 -0.49 0.00 0.02 0.17 0.04 0.00 -0.04 0.00 28 25 -0.00 0.00 -0.01 -0.01 -0.01 -0.00 0.01 -0.00 -0.00 31 32 33 A A A Frequencies -- 744.3860 752.9251 766.5847 Red. masses -- 3.4616 3.3343 1.1657 Frc consts -- 1.1301 1.1137 0.4036 IR Inten -- 24.0932 26.1929 0.1058 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 6 -0.14 0.05 -0.25 0.01 0.05 -0.03 0.03 0.06 0.00 6 6 0.00 -0.14 0.00 0.04 -0.23 -0.13 -0.02 -0.03 0.06 7 6 0.16 0.10 -0.05 -0.18 -0.07 0.13 -0.02 -0.04 -0.05 8 15 -0.02 -0.01 0.17 0.07 0.15 0.01 0.00 0.00 -0.00 9 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 11 6 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 12 6 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 13 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 14 1 -0.16 0.06 -0.50 -0.04 -0.08 -0.01 -0.07 -0.18 0.03 15 1 -0.03 0.02 -0.22 0.04 -0.07 0.18 0.08 -0.15 0.34 16 1 -0.03 -0.01 -0.22 -0.13 -0.01 -0.25 -0.18 -0.05 -0.35 17 1 0.02 -0.18 -0.19 -0.04 -0.45 -0.15 0.05 0.04 -0.17 18 1 0.01 -0.29 -0.20 -0.04 -0.06 -0.02 0.03 -0.29 -0.24 19 1 -0.02 0.16 0.01 -0.06 -0.36 -0.12 0.02 0.38 0.05 20 1 0.19 0.13 -0.21 -0.32 -0.30 0.16 0.04 0.09 0.15 21 1 -0.05 -0.02 -0.02 -0.22 -0.24 0.13 0.27 0.24 -0.08 22 1 0.24 0.18 -0.22 0.05 -0.04 -0.02 -0.25 -0.15 0.27 23 1 0.00 -0.00 0.00 0.00 0.02 0.00 -0.00 0.00 0.00 24 1 -0.01 0.00 -0.00 0.00 0.01 0.00 0.01 -0.01 -0.00 25 1 0.01 0.03 -0.01 -0.00 0.00 0.00 -0.01 -0.03 0.01 26 1 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 27 1 -0.00 -0.04 0.00 -0.00 0.02 -0.00 0.00 -0.00 -0.00 28 25 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 34 35 36 A A A Frequencies -- 816.4266 828.2682 830.6921 Red. masses -- 3.1860 1.2203 3.5684 Frc consts -- 1.2512 0.4932 1.4508 IR Inten -- 6.2758 65.9915 20.6816 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 6 0.01 0.00 -0.00 -0.00 -0.01 -0.00 0.01 -0.02 -0.01 6 6 0.01 0.01 0.00 -0.02 -0.01 -0.01 -0.03 -0.01 -0.01 7 6 -0.01 0.01 -0.00 0.01 -0.02 0.01 0.01 -0.02 -0.00 8 15 -0.00 -0.01 -0.00 0.01 0.01 0.00 0.01 0.01 0.01 9 6 -0.02 0.02 -0.10 -0.03 -0.10 -0.01 0.29 0.00 -0.05 10 6 0.11 0.01 -0.14 0.01 -0.04 -0.04 0.03 -0.03 0.21 11 6 0.20 -0.02 0.15 0.02 0.01 0.00 -0.10 -0.03 0.06 12 6 -0.15 0.04 0.20 -0.00 0.02 0.02 -0.15 -0.04 0.01 13 6 -0.14 0.02 -0.09 -0.00 -0.03 0.02 -0.06 -0.01 -0.24 14 1 0.00 -0.02 0.05 0.01 0.02 0.02 0.03 0.01 0.10 15 1 -0.01 -0.01 0.01 -0.02 0.02 -0.04 -0.07 0.03 -0.08 16 1 -0.03 0.01 -0.04 0.01 0.01 0.03 -0.04 0.03 -0.00 17 1 -0.01 -0.03 -0.01 0.02 0.12 0.05 0.03 0.16 0.08 18 1 -0.01 0.04 0.01 0.05 -0.10 -0.02 0.06 -0.12 -0.02 19 1 -0.02 0.01 0.01 0.06 -0.05 -0.02 0.07 -0.08 -0.03 20 1 -0.05 -0.05 0.04 0.07 0.08 -0.05 0.07 0.08 -0.02 21 1 0.06 0.01 -0.02 -0.07 0.01 0.03 -0.03 0.03 0.01 22 1 0.05 -0.00 0.00 -0.10 -0.01 0.03 -0.11 -0.02 0.04 23 1 0.03 -0.17 0.25 -0.10 0.80 0.05 0.28 0.13 0.00 24 1 -0.15 0.03 -0.19 0.00 0.36 0.00 -0.27 0.17 0.17 25 1 0.22 0.26 0.10 -0.00 0.01 0.05 0.08 0.19 -0.27 26 1 0.14 -0.21 -0.21 0.02 0.33 -0.00 -0.28 0.27 -0.15 27 1 -0.20 -0.59 0.08 -0.04 -0.11 -0.04 0.08 0.23 0.29 28 25 -0.00 -0.00 -0.01 0.00 0.01 -0.00 -0.00 0.00 0.00 37 38 39 A A A Frequencies -- 839.8524 840.9213 849.4915 Red. masses -- 1.3255 1.3614 1.2504 Frc consts -- 0.5509 0.5672 0.5316 IR Inten -- 13.1494 24.5907 28.2221 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 6 0.07 -0.03 -0.07 0.00 -0.02 -0.01 0.01 0.01 0.00 6 6 -0.03 0.01 -0.03 -0.08 -0.02 -0.02 0.05 0.01 0.01 7 6 -0.03 0.04 -0.05 0.03 -0.06 0.01 -0.01 0.05 -0.02 8 15 -0.00 -0.01 0.05 0.02 0.04 0.01 -0.01 -0.02 0.00 9 6 -0.01 0.00 0.01 -0.04 0.04 -0.00 -0.02 -0.00 -0.01 10 6 -0.01 -0.01 0.00 0.02 0.02 -0.05 0.02 0.01 -0.04 11 6 -0.01 -0.01 -0.02 0.04 -0.04 0.01 0.04 -0.03 0.01 12 6 0.02 0.02 -0.01 0.01 -0.06 0.02 -0.01 -0.08 0.03 13 6 0.01 0.01 0.02 -0.01 -0.00 0.03 -0.02 -0.04 0.00 14 1 0.10 -0.05 0.53 0.03 0.05 0.05 -0.01 -0.04 0.01 15 1 -0.31 0.08 -0.22 -0.06 0.05 -0.12 0.00 -0.02 0.04 16 1 -0.27 0.16 -0.20 0.01 0.03 0.07 -0.03 -0.01 -0.05 17 1 0.01 0.18 0.17 0.07 0.37 0.16 -0.04 -0.22 -0.09 18 1 0.07 -0.04 0.06 0.14 -0.29 -0.06 -0.09 0.18 0.03 19 1 0.09 -0.22 -0.06 0.17 -0.16 -0.07 -0.10 0.09 0.04 20 1 -0.17 -0.17 0.22 0.20 0.22 -0.12 -0.16 -0.18 0.14 21 1 0.30 0.07 -0.11 -0.17 0.05 0.07 0.18 -0.01 -0.07 22 1 0.15 -0.02 0.04 -0.27 -0.04 0.08 0.19 0.02 -0.04 23 1 -0.01 -0.01 -0.02 -0.02 -0.24 0.03 -0.03 0.12 0.05 24 1 0.02 0.01 0.01 0.04 -0.09 -0.06 -0.01 0.04 -0.04 25 1 -0.02 0.03 -0.00 -0.00 0.31 0.06 0.02 0.32 0.01 26 1 0.00 -0.03 0.02 0.06 -0.01 -0.00 0.00 0.29 -0.02 27 1 0.03 -0.12 -0.02 -0.05 0.45 0.01 -0.04 0.70 0.07 28 25 0.00 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.01 0.00 40 41 42 A A A Frequencies -- 864.9158 918.0822 930.0924 Red. masses -- 1.2538 1.1820 1.2029 Frc consts -- 0.5526 0.5870 0.6131 IR Inten -- 15.8270 6.2801 0.9074 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 6 -0.01 -0.00 0.01 -0.01 -0.01 0.01 0.00 0.01 0.00 6 6 0.02 -0.00 0.01 0.01 -0.00 0.00 -0.01 0.00 -0.00 7 6 -0.00 -0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.01 8 15 -0.00 0.00 -0.01 0.00 0.01 -0.00 0.00 -0.00 -0.00 9 6 0.01 0.01 0.02 0.00 0.00 0.01 -0.02 0.07 0.00 10 6 -0.02 -0.08 0.02 -0.03 0.06 0.02 0.00 -0.07 -0.02 11 6 -0.02 -0.08 -0.03 0.00 -0.04 -0.02 0.00 0.02 -0.01 12 6 0.02 0.02 -0.03 -0.00 0.04 -0.01 0.01 0.01 0.01 13 6 0.03 0.06 0.02 0.03 -0.07 0.01 0.00 -0.08 0.01 14 1 -0.01 -0.00 -0.06 -0.00 0.02 -0.05 -0.01 -0.01 -0.00 15 1 0.03 -0.00 0.01 0.01 0.01 -0.03 0.01 -0.01 0.04 16 1 0.04 -0.03 0.03 0.04 -0.01 0.05 -0.01 -0.00 -0.03 17 1 -0.01 -0.08 -0.05 -0.00 -0.04 -0.02 0.00 0.04 0.02 18 1 -0.03 0.03 -0.01 -0.01 0.02 -0.00 0.01 -0.02 0.00 19 1 -0.03 0.05 0.02 -0.01 0.02 0.01 0.01 -0.01 -0.01 20 1 -0.01 -0.01 0.01 0.00 0.01 0.01 -0.00 -0.01 -0.02 21 1 0.02 0.01 -0.01 0.04 0.03 -0.01 -0.03 -0.03 0.01 22 1 -0.01 -0.01 0.02 -0.04 -0.03 0.04 0.03 0.02 -0.02 23 1 0.00 -0.04 -0.05 -0.00 -0.03 -0.06 0.03 -0.53 -0.02 24 1 -0.00 0.50 0.09 0.01 -0.50 -0.04 -0.01 0.56 0.05 25 1 -0.08 0.74 0.02 -0.02 0.50 -0.02 -0.00 -0.17 0.01 26 1 0.01 -0.34 0.05 -0.02 0.55 0.01 -0.02 0.58 -0.00 27 1 0.05 -0.16 -0.01 -0.01 -0.39 -0.07 -0.01 -0.11 -0.02 28 25 -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 -- 941.2417 947.6174 950.8643 Red. masses -- 1.4469 1.4337 1.5037 Frc consts -- 0.7552 0.7585 0.8010 IR Inten -- 33.8126 26.0720 297.6720 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 6 0.03 -0.06 -0.01 -0.05 -0.11 -0.00 0.09 -0.02 -0.04 6 6 -0.03 -0.05 0.12 0.05 -0.03 0.03 0.09 -0.00 0.01 7 6 -0.01 0.06 0.07 -0.04 -0.04 -0.08 0.07 -0.07 0.02 8 15 0.00 0.02 -0.06 0.02 0.06 0.02 -0.07 0.03 0.00 9 6 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.01 0.00 10 6 -0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 -0.00 -0.00 11 6 0.00 -0.00 -0.00 0.00 0.01 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 -0.01 -0.00 -0.00 0.00 -0.00 0.00 14 1 0.10 0.05 0.26 0.07 0.22 -0.05 0.09 -0.07 0.42 15 1 -0.14 0.07 -0.21 -0.09 0.15 -0.42 -0.20 0.01 -0.05 16 1 -0.01 0.07 0.11 0.19 0.05 0.43 -0.20 0.12 -0.16 17 1 0.07 0.07 -0.21 -0.02 -0.24 -0.15 -0.06 -0.38 -0.15 18 1 0.00 -0.37 -0.29 -0.06 0.03 -0.06 -0.13 0.25 0.03 19 1 0.04 0.50 0.11 -0.07 0.15 0.05 -0.17 0.07 0.05 20 1 -0.13 -0.16 -0.06 -0.02 0.03 0.19 0.29 0.28 -0.24 21 1 -0.19 -0.23 0.07 0.28 0.24 -0.11 -0.25 0.03 0.11 22 1 0.24 0.14 -0.22 -0.20 -0.16 0.25 -0.24 0.00 -0.00 23 1 -0.00 0.00 -0.01 0.01 -0.05 0.02 -0.00 -0.02 0.00 24 1 -0.00 -0.02 0.00 0.01 0.09 0.00 0.01 0.01 0.00 25 1 0.01 0.03 -0.01 -0.00 -0.18 0.02 -0.01 0.01 0.01 26 1 0.01 0.01 0.00 0.00 -0.00 -0.01 0.01 0.02 -0.00 27 1 -0.01 -0.02 -0.01 -0.00 0.02 0.00 -0.01 -0.00 -0.01 28 25 -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 -- 1035.0537 1040.6517 1074.0305 Red. masses -- 1.4365 1.4461 1.1546 Frc consts -- 0.9067 0.9227 0.7847 IR Inten -- 9.2868 11.2697 0.1595 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 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 6 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 7 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 8 15 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 9 6 0.07 -0.00 0.03 -0.07 -0.00 0.04 0.01 -0.01 0.07 10 6 0.01 0.01 -0.09 0.06 0.01 -0.03 -0.06 -0.01 -0.01 11 6 -0.03 -0.01 0.06 -0.11 -0.02 -0.06 -0.01 0.01 -0.03 12 6 0.09 0.03 -0.07 0.02 0.00 0.07 0.01 -0.01 -0.03 13 6 -0.07 -0.01 -0.03 -0.01 0.00 -0.09 0.05 0.01 -0.01 14 1 0.00 -0.00 0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 15 1 -0.00 -0.00 0.00 0.01 -0.00 0.01 -0.00 0.00 -0.00 16 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 17 1 0.00 0.00 -0.00 0.00 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 0.01 0.00 0.00 -0.00 -0.00 20 1 -0.01 -0.02 -0.01 0.00 0.01 -0.00 0.00 0.00 -0.00 21 1 -0.01 -0.02 0.00 -0.01 -0.02 0.00 0.00 0.00 -0.00 22 1 0.01 0.01 -0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 23 1 0.12 -0.01 0.40 -0.04 -0.01 0.37 0.08 -0.02 0.67 24 1 -0.12 -0.05 -0.13 0.55 -0.03 0.06 -0.52 -0.01 -0.10 25 1 -0.33 0.01 0.61 -0.12 0.02 -0.05 0.09 0.01 -0.19 26 1 -0.47 0.02 0.15 0.21 0.06 -0.20 0.40 0.02 -0.17 27 1 0.14 -0.02 -0.03 0.41 -0.07 0.48 -0.06 0.00 -0.10 28 25 -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 -- 1081.6477 1149.8552 1278.7066 Red. masses -- 1.1749 5.5315 1.2767 Frc consts -- 0.8099 4.3090 1.2300 IR Inten -- 0.6364 6.8597 0.0225 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 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 6 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 7 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 8 15 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 9 6 0.02 0.01 0.00 -0.28 -0.01 0.03 -0.01 0.00 -0.07 10 6 0.04 -0.01 0.03 -0.06 -0.02 0.29 -0.06 -0.00 -0.02 11 6 -0.05 -0.01 0.04 0.24 0.02 0.14 -0.04 -0.01 0.06 12 6 -0.07 -0.01 -0.03 0.20 0.03 -0.19 0.05 0.00 0.05 13 6 0.04 0.00 -0.03 -0.12 0.00 -0.27 0.06 0.01 -0.03 14 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 15 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.01 16 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.01 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 0.00 0.00 -0.00 20 1 -0.02 -0.04 0.00 0.00 0.01 -0.00 0.01 0.01 -0.00 21 1 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.02 0.03 0.00 22 1 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.02 23 1 0.02 0.00 0.03 -0.32 -0.01 0.06 0.05 -0.02 0.43 24 1 0.35 0.01 0.10 0.05 0.05 0.36 0.44 0.02 0.09 25 1 -0.27 -0.02 0.44 0.28 0.06 0.15 0.21 0.03 -0.38 26 1 0.44 0.02 -0.22 -0.02 0.08 -0.36 -0.40 -0.03 0.18 27 1 -0.42 0.04 -0.41 0.24 0.06 -0.21 -0.31 0.01 -0.33 28 25 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 52 53 54 A A A Frequencies -- 1304.0351 1306.5544 1326.1510 Red. masses -- 1.2326 1.2316 1.2192 Frc consts -- 1.2350 1.2388 1.2633 IR Inten -- 21.7528 19.5739 10.1763 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 6 -0.02 0.00 -0.04 -0.04 0.02 -0.09 -0.04 0.01 -0.08 6 6 0.01 -0.12 -0.05 0.00 -0.01 -0.01 -0.01 0.06 0.02 7 6 -0.04 -0.03 0.02 0.07 0.05 -0.05 -0.06 -0.04 0.04 8 15 0.00 0.01 0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 9 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 10 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 11 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 12 6 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 13 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 14 1 0.01 0.02 0.16 0.00 -0.00 0.38 0.01 0.01 0.36 15 1 0.07 -0.09 0.12 0.15 -0.21 0.31 0.15 -0.20 0.30 16 1 0.09 0.03 0.13 0.26 0.05 0.30 0.25 0.05 0.29 17 1 0.17 0.41 0.22 0.00 0.02 0.04 -0.09 -0.20 -0.11 18 1 -0.18 0.38 0.31 -0.00 0.03 0.03 0.09 -0.20 -0.16 19 1 -0.05 0.50 -0.01 -0.01 0.03 -0.00 0.03 -0.26 0.00 20 1 0.09 0.16 -0.09 -0.16 -0.29 0.23 0.14 0.24 -0.18 21 1 0.18 0.11 -0.02 -0.37 -0.19 0.03 0.31 0.16 -0.03 22 1 0.15 0.02 -0.13 -0.29 -0.07 0.29 0.25 0.05 -0.23 23 1 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.00 0.00 -0.00 24 1 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 25 1 -0.00 0.01 0.01 0.01 0.01 -0.02 -0.00 0.02 0.01 26 1 0.00 0.00 -0.00 -0.02 -0.00 0.01 0.00 0.00 0.00 27 1 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 0.00 0.01 0.00 28 25 -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 -- 1400.5187 1408.0219 1436.2307 Red. masses -- 5.3153 5.6000 1.0470 Frc consts -- 6.1426 6.5411 1.2724 IR Inten -- 0.1334 14.4958 0.7833 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 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.04 -0.01 0.01 6 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.04 -0.00 0.00 7 6 0.00 0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.00 0.00 8 15 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 9 6 0.02 -0.01 0.31 -0.13 0.01 -0.01 -0.00 -0.00 0.00 10 6 -0.27 -0.02 -0.13 0.21 0.00 -0.09 0.00 -0.00 -0.00 11 6 0.22 0.05 -0.03 -0.13 -0.02 0.36 -0.00 0.00 0.00 12 6 -0.23 -0.05 -0.00 -0.20 0.02 -0.33 -0.00 -0.00 -0.00 13 6 0.25 0.04 -0.19 0.21 -0.00 0.06 0.00 0.00 -0.00 14 1 0.00 0.01 -0.01 -0.01 -0.04 -0.02 0.10 0.26 0.25 15 1 -0.02 -0.00 0.00 -0.04 0.00 0.00 0.50 0.09 -0.20 16 1 -0.02 0.02 0.00 0.01 0.00 0.01 -0.02 -0.25 -0.28 17 1 -0.00 -0.00 0.01 0.01 0.01 -0.01 0.05 0.14 0.22 18 1 0.01 -0.00 0.00 -0.01 0.01 -0.00 -0.16 -0.03 -0.34 19 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.43 -0.11 0.08 20 1 0.00 0.00 0.01 0.01 0.03 0.04 -0.00 -0.01 0.01 21 1 -0.01 -0.01 -0.00 -0.04 -0.07 -0.01 -0.01 0.02 0.01 22 1 0.00 -0.01 0.01 0.05 -0.04 0.07 -0.01 0.01 -0.02 23 1 -0.04 0.00 -0.21 -0.14 -0.03 0.05 -0.00 -0.00 0.00 24 1 0.39 0.03 0.00 -0.09 0.03 -0.16 -0.00 -0.00 -0.00 25 1 0.05 -0.08 0.31 0.30 0.02 -0.37 0.00 0.00 -0.00 26 1 -0.40 -0.05 0.11 -0.02 0.02 0.18 -0.01 -0.00 0.00 27 1 0.06 0.03 0.35 0.40 -0.02 0.29 0.00 -0.00 0.00 28 25 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 -- 1438.3084 1442.5335 1451.3413 Red. masses -- 1.0506 1.0542 1.0472 Frc consts -- 1.2806 1.2925 1.2996 IR Inten -- 0.8502 0.4910 12.4306 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 6 -0.01 -0.02 0.00 -0.02 0.03 0.01 0.02 0.03 -0.00 6 6 -0.01 0.02 -0.05 -0.02 0.00 0.00 0.03 0.01 -0.03 7 6 0.01 0.00 0.02 0.02 -0.04 -0.01 -0.01 -0.01 -0.02 8 15 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 9 6 -0.01 -0.00 0.00 0.00 -0.00 0.02 0.01 0.00 0.00 10 6 0.01 0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.00 11 6 -0.00 -0.00 0.00 -0.01 -0.00 0.01 0.00 0.00 0.00 12 6 -0.00 0.00 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 13 6 0.01 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.00 14 1 0.08 0.21 0.01 -0.08 -0.19 0.20 -0.15 -0.37 -0.06 15 1 0.15 -0.03 0.01 0.13 0.14 -0.22 -0.33 0.04 -0.02 16 1 -0.13 0.06 -0.04 0.24 -0.33 -0.15 0.20 -0.05 0.11 17 1 -0.23 -0.33 0.39 -0.03 -0.09 -0.13 -0.09 -0.06 0.46 18 1 0.41 -0.25 0.29 0.09 0.01 0.20 0.11 -0.19 -0.14 19 1 -0.05 0.33 -0.02 0.26 0.07 -0.05 -0.44 0.11 0.07 20 1 -0.08 -0.17 -0.18 -0.03 -0.05 0.34 0.07 0.16 0.23 21 1 0.13 0.06 -0.01 -0.23 0.44 0.12 -0.16 0.03 0.03 22 1 -0.22 0.09 -0.11 -0.01 0.12 -0.31 0.23 -0.06 0.03 23 1 -0.01 -0.00 -0.00 -0.01 0.00 -0.04 0.01 0.00 -0.01 24 1 -0.01 -0.00 -0.00 -0.01 0.00 -0.01 0.02 -0.00 0.00 25 1 0.00 0.00 -0.01 0.01 -0.00 -0.02 0.00 -0.00 0.00 26 1 -0.01 -0.00 0.01 0.00 0.00 -0.01 0.02 0.00 -0.01 27 1 0.01 -0.00 0.01 -0.01 -0.01 -0.01 -0.00 -0.00 -0.01 28 25 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 -- 1456.6153 1457.8063 1463.6028 Red. masses -- 1.1182 1.9749 1.1268 Frc consts -- 1.3978 2.4728 1.4221 IR Inten -- 14.0839 7.8855 7.5284 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 6 -0.01 -0.03 0.00 0.01 -0.03 -0.01 0.02 -0.02 -0.01 6 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.01 -0.00 0.01 7 6 -0.02 -0.01 -0.04 0.00 -0.01 -0.01 0.03 -0.03 0.01 8 15 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 0.00 9 6 -0.00 0.00 -0.05 0.04 -0.01 0.18 -0.03 0.00 -0.05 10 6 -0.02 -0.00 0.03 0.02 0.00 -0.11 0.02 -0.00 0.04 11 6 0.03 0.00 -0.02 -0.09 -0.01 0.09 0.02 0.00 -0.03 12 6 -0.03 -0.00 -0.01 0.11 0.01 0.03 -0.03 -0.00 -0.00 13 6 0.01 -0.00 0.03 -0.08 0.00 -0.08 0.04 0.00 0.01 14 1 0.14 0.33 -0.02 0.11 0.27 -0.13 0.06 0.14 -0.20 15 1 0.20 -0.06 0.06 0.02 -0.12 0.17 -0.13 -0.13 0.20 16 1 -0.23 0.13 -0.06 -0.25 0.26 0.06 -0.20 0.29 0.14 17 1 -0.06 -0.11 -0.01 0.01 0.02 0.02 0.06 0.12 0.05 18 1 0.12 -0.04 0.15 -0.02 -0.01 -0.05 -0.13 0.02 -0.19 19 1 0.13 0.08 -0.03 -0.05 -0.03 0.01 -0.18 -0.10 0.04 20 1 0.16 0.32 0.40 0.03 0.06 0.23 -0.10 -0.19 0.20 21 1 -0.31 -0.04 0.04 -0.17 0.14 0.05 -0.11 0.47 0.10 22 1 0.44 -0.15 0.14 0.12 0.00 -0.07 -0.17 0.19 -0.38 23 1 0.02 -0.00 0.13 -0.03 0.02 -0.45 -0.01 -0.01 0.12 24 1 0.04 -0.00 0.05 -0.02 0.01 -0.14 -0.05 -0.00 0.03 25 1 -0.03 0.01 0.10 0.14 0.04 -0.33 -0.06 -0.00 0.10 26 1 -0.00 -0.00 0.04 0.11 0.01 -0.19 -0.07 -0.01 0.07 27 1 0.04 -0.00 0.07 -0.14 0.00 -0.27 0.03 -0.01 0.07 28 25 -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 -- 1470.5752 3006.2975 3008.8062 Red. masses -- 2.5260 1.0347 1.0342 Frc consts -- 3.2185 5.5097 5.5161 IR Inten -- 4.0656 45.8399 13.4313 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 6 -0.00 0.00 0.00 -0.02 0.01 -0.03 0.01 -0.01 0.02 6 6 -0.00 0.00 -0.00 -0.00 0.02 0.01 -0.01 0.04 0.01 7 6 -0.01 0.00 -0.01 -0.01 -0.01 0.01 -0.01 -0.00 0.01 8 15 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 9 6 -0.15 -0.01 0.05 0.00 0.00 0.00 -0.00 0.00 -0.00 10 6 0.20 0.01 0.05 -0.00 -0.00 -0.00 0.00 0.00 0.00 11 6 -0.07 -0.00 -0.10 0.00 -0.00 0.00 -0.00 0.00 -0.00 12 6 0.00 -0.01 0.13 0.00 -0.00 -0.00 0.00 -0.00 -0.00 13 6 0.15 0.02 -0.13 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 14 1 -0.01 -0.03 0.02 0.52 -0.21 -0.05 -0.32 0.13 0.03 15 1 0.01 0.02 -0.03 0.01 0.38 0.21 -0.00 -0.24 -0.13 16 1 0.03 -0.04 -0.02 -0.26 -0.28 0.22 0.16 0.17 -0.14 17 1 -0.01 -0.03 0.01 0.25 -0.10 0.04 0.49 -0.20 0.09 18 1 0.03 -0.01 0.03 -0.16 -0.13 0.10 -0.32 -0.26 0.20 19 1 0.02 0.02 -0.01 -0.04 0.01 -0.21 -0.08 0.02 -0.41 20 1 0.05 0.10 0.02 0.20 -0.12 0.02 0.14 -0.09 0.01 21 1 -0.02 -0.11 -0.02 -0.05 0.02 -0.18 -0.03 0.02 -0.13 22 1 0.12 -0.07 0.11 0.02 0.17 0.08 0.02 0.12 0.06 23 1 -0.19 -0.02 -0.07 -0.00 0.00 0.00 0.00 0.00 -0.00 24 1 -0.55 -0.02 -0.10 -0.00 0.00 -0.00 0.00 0.00 -0.00 25 1 -0.21 -0.01 0.11 -0.00 -0.00 -0.00 0.00 0.00 0.00 26 1 -0.48 -0.03 0.14 0.00 0.00 0.00 -0.00 -0.00 0.00 27 1 -0.31 0.00 -0.19 -0.00 -0.00 0.00 -0.00 -0.00 0.00 28 25 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 -- 3010.1428 3109.4310 3112.1285 Red. masses -- 1.0342 1.1009 1.1015 Frc consts -- 5.5209 6.2714 6.2858 IR Inten -- 14.6582 52.4886 26.7049 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 6 0.00 -0.00 0.01 -0.07 0.02 0.04 0.02 -0.01 -0.01 6 6 0.00 -0.02 -0.01 -0.01 -0.00 -0.00 -0.03 -0.00 -0.00 7 6 -0.04 -0.02 0.02 -0.01 0.02 -0.00 -0.04 0.07 -0.01 8 15 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 9 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 10 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 12 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 13 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 14 1 -0.11 0.05 0.01 0.65 -0.26 -0.04 -0.18 0.07 0.01 15 1 -0.00 -0.09 -0.05 -0.03 -0.36 -0.20 0.01 0.09 0.05 16 1 0.06 0.06 -0.05 0.28 0.34 -0.26 -0.08 -0.09 0.07 17 1 -0.23 0.09 -0.04 0.08 -0.04 0.01 0.24 -0.11 0.04 18 1 0.15 0.13 -0.10 0.05 0.04 -0.03 0.15 0.14 -0.10 19 1 0.04 -0.01 0.20 0.01 -0.00 0.05 0.01 -0.00 0.09 20 1 0.49 -0.31 0.04 0.14 -0.08 0.01 0.57 -0.34 0.04 21 1 -0.12 0.06 -0.46 0.01 -0.01 0.07 0.05 -0.02 0.26 22 1 0.05 0.44 0.21 -0.02 -0.12 -0.06 -0.08 -0.48 -0.23 23 1 0.00 0.00 -0.00 -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 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 28 25 -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 -- 3113.8887 3122.2358 3123.2218 Red. masses -- 1.1021 1.1007 1.1007 Frc consts -- 6.2964 6.3221 6.3259 IR Inten -- 10.9553 22.2018 20.3948 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 6 0.00 -0.00 -0.00 -0.03 -0.08 -0.00 0.01 0.02 0.00 6 6 -0.09 -0.01 -0.01 0.00 -0.00 0.01 0.00 0.02 -0.06 7 6 0.02 -0.03 0.00 -0.02 -0.01 -0.04 -0.02 -0.02 -0.05 8 15 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 9 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 13 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 14 1 -0.02 0.01 0.00 -0.05 0.00 0.00 0.01 0.00 0.00 15 1 0.00 0.03 0.02 0.02 0.56 0.33 -0.01 -0.18 -0.10 16 1 0.00 0.00 -0.01 0.34 0.37 -0.31 -0.11 -0.12 0.10 17 1 0.61 -0.27 0.11 -0.02 0.01 -0.00 0.13 -0.05 0.01 18 1 0.40 0.35 -0.26 0.02 0.01 -0.01 -0.26 -0.22 0.15 19 1 0.02 -0.01 0.22 -0.01 0.00 -0.06 0.11 -0.01 0.58 20 1 -0.24 0.15 -0.02 0.07 -0.05 -0.00 0.07 -0.05 -0.00 21 1 -0.02 0.01 -0.12 0.08 -0.05 0.36 0.11 -0.08 0.49 22 1 0.03 0.20 0.10 0.03 0.23 0.10 0.05 0.35 0.15 23 1 0.00 0.00 -0.00 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 -0.01 -0.00 -0.01 -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 0.00 -0.00 -0.00 28 25 -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 -- 3125.2019 3205.9224 3218.6813 Red. masses -- 1.1009 1.0899 1.0896 Frc consts -- 6.3353 6.6002 6.6506 IR Inten -- 0.2762 6.3220 3.5245 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 6 -0.01 -0.03 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 6 6 0.00 0.02 -0.06 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 7 6 0.02 0.02 0.05 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 8 15 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 0.02 0.00 -0.00 10 6 -0.00 0.00 -0.00 -0.00 -0.00 0.03 -0.01 -0.00 0.03 11 6 -0.00 -0.00 0.00 -0.07 -0.00 -0.04 -0.00 -0.00 -0.00 12 6 0.00 -0.00 -0.00 0.02 0.00 -0.01 -0.02 -0.00 0.03 13 6 -0.00 0.00 0.00 0.00 0.00 0.01 -0.03 -0.00 -0.06 14 1 -0.03 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 15 1 0.01 0.24 0.14 -0.00 0.01 0.00 -0.00 0.00 0.00 16 1 0.14 0.15 -0.13 0.00 0.00 -0.00 0.00 0.00 -0.00 17 1 0.11 -0.04 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 18 1 -0.27 -0.22 0.15 0.00 0.00 -0.00 0.00 0.00 -0.00 19 1 0.11 -0.01 0.56 0.00 -0.00 0.00 0.00 -0.00 0.00 20 1 -0.08 0.05 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 21 1 -0.11 0.07 -0.46 0.00 -0.00 0.00 -0.00 0.00 -0.00 22 1 -0.04 -0.32 -0.14 0.00 0.01 0.00 0.00 0.00 0.00 23 1 0.00 -0.00 -0.00 -0.05 -0.00 0.01 -0.27 -0.02 0.03 24 1 0.00 0.00 -0.00 0.07 0.04 -0.36 0.07 0.04 -0.33 25 1 0.00 -0.00 0.00 0.77 0.03 0.43 0.03 0.00 0.02 26 1 0.00 0.00 0.00 -0.03 -0.00 -0.07 0.33 0.03 0.72 27 1 -0.00 -0.00 0.00 -0.20 -0.02 0.18 0.31 0.03 -0.28 28 25 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 -- 3228.2621 3238.1465 3255.9165 Red. masses -- 1.0976 1.0998 1.1026 Frc consts -- 6.7397 6.7946 6.8864 IR Inten -- 6.4612 4.9934 0.9526 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 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 6 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 7 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 8 15 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 9 6 -0.01 -0.00 0.01 -0.02 -0.00 0.00 -0.08 -0.01 0.01 10 6 0.02 0.01 -0.07 0.00 0.00 -0.00 -0.00 -0.00 0.03 11 6 -0.03 -0.00 -0.02 -0.02 -0.00 -0.01 0.01 0.00 0.00 12 6 0.00 0.00 0.00 -0.06 -0.01 0.05 0.01 0.00 -0.01 13 6 -0.01 -0.00 -0.03 0.02 0.00 0.03 -0.01 -0.00 -0.03 14 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 15 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 16 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 17 1 0.00 -0.00 0.00 0.00 -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 0.00 -0.00 0.00 20 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 21 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 23 1 0.15 0.01 -0.02 0.24 0.02 -0.03 0.91 0.08 -0.10 24 1 -0.16 -0.10 0.80 -0.01 -0.00 0.02 0.05 0.03 -0.25 25 1 0.33 0.01 0.18 0.21 0.01 0.12 -0.06 -0.00 -0.03 26 1 0.16 0.01 0.35 -0.16 -0.01 -0.34 0.11 0.01 0.24 27 1 -0.01 -0.00 0.00 0.63 0.06 -0.58 -0.08 -0.01 0.07 28 25 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 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 15 and mass 30.97376 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 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 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 25 and mass 54.93805 Molecular mass: 323.90965 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3192.299464983.771805563.54612 X 0.99929 -0.03768 -0.00100 Y 0.03768 0.99928 0.00382 Z 0.00086 -0.00385 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) 0.02713 0.01738 0.01557 Rotational constants (GHZ): 0.56534 0.36212 0.32439 Zero-point vibrational energy 540839.4 (Joules/Mol) 129.26371 (Kcal/Mol) Warning -- explicit consideration of 29 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 81.76 122.65 146.38 157.98 169.16 (Kelvin) 181.11 205.73 238.37 269.27 280.81 297.94 317.75 338.60 342.79 353.81 366.30 401.35 410.09 422.34 436.12 443.39 488.76 538.98 573.34 660.20 768.21 770.04 862.03 872.06 997.71 1071.01 1083.29 1102.94 1174.66 1191.69 1195.18 1208.36 1209.90 1222.23 1244.42 1320.92 1338.20 1354.24 1363.41 1368.08 1489.21 1497.27 1545.29 1556.25 1654.39 1839.77 1876.22 1879.84 1908.04 2015.03 2025.83 2066.42 2069.41 2075.48 2088.16 2095.74 2097.46 2105.80 2115.83 4325.39 4329.00 4330.92 4473.78 4477.66 4480.19 4492.20 4493.62 4496.47 4612.61 4630.96 4644.75 4658.97 4684.54 Zero-point correction= 0.205995 (Hartree/Particle) Thermal correction to Energy= 0.224211 Thermal correction to Enthalpy= 0.225155 Thermal correction to Gibbs Free Energy= 0.161062 Sum of electronic and zero-point Energies= -3397.853233 Sum of electronic and thermal Energies= -3397.835017 Sum of electronic and thermal Enthalpies= -3397.834073 Sum of electronic and thermal Free Energies= -3397.898165 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 140.694 67.065 134.895 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.221 Rotational 0.889 2.981 32.848 Vibrational 138.917 61.103 58.825 Vibration 1 0.596 1.975 4.564 Vibration 2 0.601 1.959 3.766 Vibration 3 0.604 1.948 3.421 Vibration 4 0.606 1.941 3.272 Vibration 5 0.608 1.935 3.140 Vibration 6 0.611 1.927 3.008 Vibration 7 0.616 1.910 2.763 Vibration 8 0.624 1.885 2.484 Vibration 9 0.632 1.857 2.256 Vibration 10 0.636 1.847 2.178 Vibration 11 0.641 1.830 2.069 Vibration 12 0.648 1.809 1.952 Vibration 13 0.655 1.787 1.838 Vibration 14 0.656 1.782 1.816 Vibration 15 0.660 1.770 1.760 Vibration 16 0.665 1.755 1.699 Vibration 17 0.679 1.712 1.540 Vibration 18 0.683 1.701 1.503 Vibration 19 0.688 1.686 1.453 Vibration 20 0.695 1.668 1.400 Vibration 21 0.698 1.658 1.372 Vibration 22 0.720 1.596 1.214 Vibration 23 0.746 1.524 1.061 Vibration 24 0.765 1.473 0.968 Vibration 25 0.817 1.341 0.769 Vibration 26 0.889 1.175 0.578 Vibration 27 0.890 1.172 0.576 Vibration 28 0.957 1.034 0.451 Vibration 29 0.965 1.019 0.439 Q Log10(Q) Ln(Q) Total Bot 0.825251D-74 -74.083414 -170.583364 Total V=0 0.465102D+21 20.667548 47.588787 Vib (Bot) 0.106941D-88 -88.970856 -204.862967 Vib (Bot) 1 0.363510D+01 0.560516 1.290635 Vib (Bot) 2 0.241389D+01 0.382717 0.881238 Vib (Bot) 3 0.201645D+01 0.304587 0.701338 Vib (Bot) 4 0.186538D+01 0.270768 0.623465 Vib (Bot) 5 0.173914D+01 0.240334 0.553389 Vib (Bot) 6 0.162119D+01 0.209834 0.483161 Vib (Bot) 7 0.142084D+01 0.152546 0.351249 Vib (Bot) 8 0.121807D+01 0.085671 0.197264 Vib (Bot) 9 0.107049D+01 0.029582 0.068114 Vib (Bot) 10 0.102351D+01 0.010092 0.023238 Vib (Bot) 11 0.960234D+00 -0.017623 -0.040578 Vib (Bot) 12 0.895338D+00 -0.048013 -0.110554 Vib (Bot) 13 0.834949D+00 -0.078340 -0.180384 Vib (Bot) 14 0.823659D+00 -0.084253 -0.193999 Vib (Bot) 15 0.795199D+00 -0.099524 -0.229163 Vib (Bot) 16 0.764933D+00 -0.116377 -0.267968 Vib (Bot) 17 0.689600D+00 -0.161403 -0.371644 Vib (Bot) 18 0.672741D+00 -0.172152 -0.396395 Vib (Bot) 19 0.650205D+00 -0.186950 -0.430467 Vib (Bot) 20 0.626294D+00 -0.203221 -0.467935 Vib (Bot) 21 0.614238D+00 -0.211664 -0.487373 Vib (Bot) 22 0.546705D+00 -0.262247 -0.603846 Vib (Bot) 23 0.484458D+00 -0.314744 -0.724725 Vib (Bot) 24 0.447766D+00 -0.348949 -0.803484 Vib (Bot) 25 0.371019D+00 -0.430604 -0.991503 Vib (Bot) 26 0.298431D+00 -0.525155 -1.209215 Vib (Bot) 27 0.297369D+00 -0.526704 -1.212782 Vib (Bot) 28 0.249444D+00 -0.603026 -1.388519 Vib (Bot) 29 0.244808D+00 -0.611175 -1.407281 Vib (V=0) 0.602706D+06 5.780106 13.309185 Vib (V=0) 1 0.416932D+01 0.620065 1.427753 Vib (V=0) 2 0.296513D+01 0.472043 1.086919 Vib (V=0) 3 0.257751D+01 0.411201 0.946825 Vib (V=0) 4 0.243123D+01 0.385826 0.888397 Vib (V=0) 5 0.230959D+01 0.363534 0.837068 Vib (V=0) 6 0.219654D+01 0.341740 0.786885 Vib (V=0) 7 0.200625D+01 0.302385 0.696267 Vib (V=0) 8 0.181669D+01 0.259282 0.597018 Vib (V=0) 9 0.168150D+01 0.225697 0.519687 Vib (V=0) 10 0.163911D+01 0.214608 0.494154 Vib (V=0) 11 0.158261D+01 0.199374 0.459077 Vib (V=0) 12 0.152549D+01 0.183409 0.422316 Vib (V=0) 13 0.147321D+01 0.168265 0.387445 Vib (V=0) 14 0.146354D+01 0.165405 0.380860 Vib (V=0) 15 0.143933D+01 0.158161 0.364178 Vib (V=0) 16 0.141385D+01 0.150403 0.346316 Vib (V=0) 17 0.135179D+01 0.130909 0.301430 Vib (V=0) 18 0.133820D+01 0.126521 0.291326 Vib (V=0) 19 0.132022D+01 0.120647 0.277801 Vib (V=0) 20 0.130140D+01 0.114411 0.263442 Vib (V=0) 21 0.129202D+01 0.111268 0.256203 Vib (V=0) 22 0.124087D+01 0.093726 0.215812 Vib (V=0) 23 0.119620D+01 0.077805 0.179153 Vib (V=0) 24 0.117119D+01 0.068627 0.158019 Vib (V=0) 25 0.112262D+01 0.050233 0.115665 Vib (V=0) 26 0.108229D+01 0.034344 0.079079 Vib (V=0) 27 0.108175D+01 0.034125 0.078576 Vib (V=0) 28 0.105877D+01 0.024801 0.057107 Vib (V=0) 29 0.105671D+01 0.023958 0.055164 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.229134D+09 8.360090 19.249818 Rotational 0.336785D+07 6.527352 15.029784 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000035419 0.000021143 0.000034270 2 16 0.000016002 -0.000011276 -0.000027874 3 16 0.000017830 -0.000001087 0.000026341 4 16 -0.000036470 -0.000013492 -0.000006510 5 6 0.000004845 0.000019018 0.000007267 6 6 -0.000006974 -0.000008802 0.000017083 7 6 -0.000000047 -0.000000878 -0.000014154 8 15 -0.000033127 -0.000018981 -0.000006077 9 6 0.000007259 0.000029718 -0.000016771 10 6 -0.000007100 -0.000035984 -0.000002364 11 6 -0.000008275 0.000003376 -0.000013578 12 6 -0.000002286 0.000036793 0.000015540 13 6 -0.000007900 0.000026010 0.000002261 14 1 0.000002822 0.000002906 -0.000003522 15 1 -0.000001893 0.000002657 -0.000004704 16 1 0.000005862 -0.000001414 -0.000000156 17 1 -0.000000910 0.000000395 -0.000000375 18 1 -0.000001374 0.000000584 -0.000008203 19 1 0.000004604 0.000007162 -0.000004436 20 1 -0.000002738 -0.000003911 -0.000001495 21 1 -0.000000096 0.000000648 -0.000000994 22 1 0.000000710 -0.000000977 0.000000642 23 1 -0.000001212 -0.000019271 -0.000001791 24 1 0.000002227 0.000015128 0.000000688 25 1 -0.000001465 0.000003569 0.000003742 26 1 0.000005096 -0.000001466 -0.000003284 27 1 -0.000009616 -0.000010140 -0.000010443 28 25 0.000089646 -0.000041427 0.000018896 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089646 RMS 0.000017496 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024728 RMS 0.000006006 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 --- 0.00156 0.00207 0.00283 0.00337 0.00469 Eigenvalues --- 0.00551 0.00931 0.01104 0.01186 0.01377 Eigenvalues --- 0.01509 0.01657 0.01726 0.01843 0.01917 Eigenvalues --- 0.02024 0.02158 0.02244 0.02442 0.02648 Eigenvalues --- 0.02996 0.03278 0.03651 0.03733 0.03809 Eigenvalues --- 0.03879 0.03897 0.03969 0.03994 0.04096 Eigenvalues --- 0.04222 0.04921 0.05141 0.06091 0.06380 Eigenvalues --- 0.07035 0.07078 0.08529 0.08771 0.09320 Eigenvalues --- 0.10419 0.10871 0.10893 0.10931 0.11166 Eigenvalues --- 0.11679 0.11871 0.11999 0.12631 0.13981 Eigenvalues --- 0.14454 0.14852 0.15590 0.16512 0.16842 Eigenvalues --- 0.18772 0.21845 0.22160 0.23493 0.23684 Eigenvalues --- 0.26002 0.27148 0.28355 0.31410 0.33353 Eigenvalues --- 0.33467 0.33492 0.33830 0.33889 0.33903 Eigenvalues --- 0.33935 0.33979 0.34046 0.36321 0.36603 Eigenvalues --- 0.36645 0.36827 0.37225 Angle between quadratic step and forces= 54.43 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00073215 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.79710 -0.00002 0.00000 -0.00029 -0.00029 3.79681 R2 4.23951 -0.00001 0.00000 -0.00041 -0.00041 4.23911 R3 4.26653 0.00002 0.00000 0.00065 0.00065 4.26718 R4 3.79421 -0.00001 0.00000 -0.00018 -0.00018 3.79403 R5 4.24186 0.00002 0.00000 0.00019 0.00019 4.24205 R6 3.45712 0.00000 0.00000 0.00003 0.00003 3.45715 R7 2.08372 0.00000 0.00000 0.00001 0.00001 2.08372 R8 2.08099 -0.00000 0.00000 -0.00001 -0.00001 2.08098 R9 2.08135 -0.00000 0.00000 0.00000 0.00000 2.08136 R10 3.44640 -0.00000 0.00000 -0.00001 -0.00001 3.44639 R11 2.08274 -0.00000 0.00000 -0.00001 -0.00001 2.08273 R12 2.08230 -0.00000 0.00000 -0.00003 -0.00003 2.08226 R13 2.07982 0.00000 0.00000 0.00003 0.00003 2.07985 R14 3.45126 0.00000 0.00000 0.00003 0.00003 3.45129 R15 2.08298 0.00000 0.00000 0.00000 0.00000 2.08298 R16 2.07999 -0.00000 0.00000 -0.00001 -0.00001 2.07998 R17 2.08200 0.00000 0.00000 0.00002 0.00002 2.08203 R18 4.24475 -0.00002 0.00000 -0.00045 -0.00045 4.24430 R19 2.68915 -0.00000 0.00000 0.00002 0.00002 2.68917 R20 2.68574 -0.00001 0.00000 -0.00007 -0.00007 2.68567 R21 2.05404 0.00000 0.00000 -0.00000 -0.00000 2.05404 R22 4.20748 0.00000 0.00000 0.00031 0.00031 4.20778 R23 2.70725 0.00000 0.00000 0.00009 0.00009 2.70734 R24 2.05831 -0.00000 0.00000 -0.00000 -0.00000 2.05831 R25 4.09056 -0.00001 0.00000 -0.00052 -0.00052 4.09004 R26 2.70896 -0.00001 0.00000 -0.00005 -0.00005 2.70891 R27 2.05988 -0.00000 0.00000 0.00000 0.00000 2.05988 R28 3.96214 0.00000 0.00000 -0.00009 -0.00009 3.96205 R29 2.71144 -0.00001 0.00000 -0.00008 -0.00008 2.71136 R30 2.05680 0.00000 0.00000 -0.00000 -0.00000 2.05680 R31 3.94925 0.00002 0.00000 0.00067 0.00067 3.94992 R32 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R33 4.06005 0.00002 0.00000 0.00096 0.00096 4.06101 A1 1.64782 0.00002 0.00000 0.00061 0.00061 1.64843 A2 1.79485 -0.00001 0.00000 -0.00017 -0.00017 1.79468 A3 1.79782 -0.00000 0.00000 -0.00025 -0.00025 1.79757 A4 1.66742 0.00001 0.00000 0.00019 0.00019 1.66761 A5 1.93210 -0.00000 0.00000 0.00003 0.00003 1.93213 A6 1.91937 -0.00001 0.00000 -0.00009 -0.00009 1.91927 A7 1.91442 0.00001 0.00000 0.00004 0.00004 1.91446 A8 1.90666 0.00000 0.00000 0.00002 0.00002 1.90667 A9 1.89997 -0.00000 0.00000 0.00001 0.00001 1.89998 A10 1.89073 0.00000 0.00000 0.00000 0.00000 1.89073 A11 1.92862 0.00000 0.00000 0.00003 0.00003 1.92865 A12 1.90086 0.00001 0.00000 0.00023 0.00023 1.90108 A13 1.92302 -0.00001 0.00000 -0.00029 -0.00029 1.92273 A14 1.91346 -0.00000 0.00000 0.00009 0.00009 1.91355 A15 1.90750 0.00000 0.00000 -0.00007 -0.00007 1.90743 A16 1.88995 0.00000 0.00000 0.00002 0.00002 1.88996 A17 1.92432 -0.00001 0.00000 0.00000 0.00000 1.92433 A18 1.92120 0.00000 0.00000 0.00008 0.00008 1.92128 A19 1.91891 -0.00000 0.00000 -0.00015 -0.00015 1.91877 A20 1.90725 0.00000 0.00000 0.00004 0.00004 1.90728 A21 1.89895 0.00000 0.00000 0.00001 0.00001 1.89896 A22 1.89274 0.00000 0.00000 0.00002 0.00002 1.89276 A23 1.77322 0.00001 0.00000 0.00026 0.00026 1.77348 A24 1.77309 -0.00000 0.00000 -0.00009 -0.00009 1.77300 A25 1.98846 -0.00001 0.00000 -0.00023 -0.00023 1.98823 A26 1.79283 -0.00001 0.00000 -0.00005 -0.00005 1.79278 A27 2.06452 0.00000 0.00000 0.00008 0.00008 2.06460 A28 2.03032 0.00001 0.00000 0.00005 0.00005 2.03037 A29 1.87687 0.00000 0.00000 -0.00001 -0.00001 1.87686 A30 2.20294 -0.00000 0.00000 -0.00001 -0.00002 2.20292 A31 2.20182 0.00000 0.00000 -0.00001 -0.00001 2.20182 A32 2.19629 -0.00001 0.00000 -0.00043 -0.00043 2.19586 A33 1.89876 -0.00000 0.00000 -0.00002 -0.00002 1.89874 A34 2.19054 0.00000 0.00000 -0.00001 -0.00001 2.19054 A35 2.19259 0.00000 0.00000 0.00006 0.00006 2.19264 A36 2.13333 -0.00000 0.00000 0.00006 0.00006 2.13338 A37 1.87520 -0.00000 0.00000 -0.00004 -0.00004 1.87516 A38 2.20728 0.00000 0.00000 0.00002 0.00002 2.20730 A39 2.20070 0.00000 0.00000 0.00002 0.00002 2.20071 A40 2.14609 -0.00000 0.00000 -0.00003 -0.00003 2.14606 A41 1.87616 0.00000 0.00000 0.00003 0.00003 1.87619 A42 2.19992 0.00000 0.00000 0.00014 0.00014 2.20006 A43 2.20699 -0.00000 0.00000 -0.00018 -0.00018 2.20681 A44 2.12996 -0.00000 0.00000 -0.00013 -0.00013 2.12983 A45 1.89717 0.00000 0.00000 0.00003 0.00003 1.89720 A46 2.18903 -0.00000 0.00000 0.00008 0.00008 2.18911 A47 2.19605 -0.00000 0.00000 -0.00012 -0.00012 2.19593 A48 2.12555 0.00000 0.00000 0.00002 0.00002 2.12557 A49 1.56057 -0.00001 0.00000 -0.00032 -0.00032 1.56025 A50 1.61079 -0.00000 0.00000 0.00002 0.00002 1.61081 A51 1.87783 -0.00000 0.00000 -0.00075 -0.00075 1.87708 A52 2.52167 -0.00001 0.00000 -0.00078 -0.00078 2.52088 A53 2.67465 0.00000 0.00000 -0.00016 -0.00016 2.67449 A54 1.97575 0.00000 0.00000 -0.00008 -0.00008 1.97567 A55 1.60686 0.00000 0.00000 -0.00038 -0.00038 1.60648 A56 1.53675 -0.00000 0.00000 0.00015 0.00015 1.53691 A57 1.81411 0.00001 0.00000 0.00029 0.00029 1.81440 A58 1.61793 0.00001 0.00000 0.00030 0.00030 1.61823 A59 2.04455 0.00001 0.00000 0.00039 0.00039 2.04495 A60 2.73454 0.00000 0.00000 0.00032 0.00031 2.73486 A61 2.43673 0.00000 0.00000 0.00014 0.00014 2.43688 A62 2.73357 0.00001 0.00000 0.00046 0.00046 2.73403 A63 2.15036 0.00001 0.00000 0.00076 0.00076 2.15112 A64 1.60263 0.00001 0.00000 0.00054 0.00054 1.60318 A65 1.68054 0.00001 0.00000 0.00015 0.00015 1.68069 A66 2.30661 0.00000 0.00000 -0.00023 -0.00023 2.30639 A67 1.13248 -0.00000 0.00000 -0.00002 -0.00002 1.13246 A68 1.13380 -0.00001 0.00000 -0.00017 -0.00017 1.13363 A69 1.14771 -0.00000 0.00000 -0.00002 -0.00002 1.14769 A70 1.12174 -0.00000 0.00000 -0.00008 -0.00008 1.12166 A71 1.15226 -0.00001 0.00000 -0.00016 -0.00016 1.15211 D1 -0.76393 -0.00000 0.00000 0.00045 0.00045 -0.76348 D2 1.16824 -0.00000 0.00000 -0.00023 -0.00023 1.16801 D3 2.70455 -0.00001 0.00000 -0.00009 -0.00009 2.70447 D4 -0.65474 -0.00000 0.00000 -0.00037 -0.00037 -0.65511 D5 -0.46939 0.00000 0.00000 -0.00022 -0.00022 -0.46961 D6 -1.85711 0.00001 0.00000 0.00112 0.00112 -1.85599 D7 -1.87100 0.00000 0.00000 0.00008 0.00008 -1.87092 D8 -1.26875 -0.00000 0.00000 -0.00035 -0.00035 -1.26910 D9 0.04450 -0.00001 0.00000 -0.00083 -0.00083 0.04367 D10 0.69759 0.00000 0.00000 0.00064 0.00064 0.69823 D11 -1.14422 0.00000 0.00000 -0.00020 -0.00020 -1.14442 D12 -2.75539 0.00001 0.00000 -0.00023 -0.00023 -2.75562 D13 0.74059 -0.00000 0.00000 -0.00104 -0.00104 0.73955 D14 1.37825 -0.00000 0.00000 -0.00100 -0.00100 1.37725 D15 1.93867 -0.00000 0.00000 -0.00091 -0.00091 1.93776 D16 1.75788 -0.00001 0.00000 -0.00113 -0.00113 1.75676 D17 0.47021 -0.00000 0.00000 -0.00116 -0.00116 0.46906 D18 0.99569 0.00000 0.00000 0.00044 0.00044 0.99613 D19 -0.85015 0.00001 0.00000 0.00045 0.00045 -0.84969 D20 -3.04750 0.00000 0.00000 0.00059 0.00059 -3.04691 D21 3.10423 -0.00000 0.00000 0.00042 0.00042 3.10465 D22 1.25840 0.00000 0.00000 0.00043 0.00043 1.25883 D23 -0.93895 0.00000 0.00000 0.00057 0.00057 -0.93839 D24 -1.10130 -0.00000 0.00000 0.00039 0.00039 -1.10091 D25 -2.94713 0.00000 0.00000 0.00040 0.00040 -2.94673 D26 1.13870 0.00000 0.00000 0.00053 0.00053 1.13924 D27 -0.82134 -0.00000 0.00000 0.00116 0.00116 -0.82018 D28 1.00897 -0.00000 0.00000 0.00113 0.00113 1.01009 D29 -3.01172 0.00000 0.00000 0.00120 0.00120 -3.01051 D30 1.28149 0.00000 0.00000 0.00143 0.00143 1.28292 D31 3.11179 0.00000 0.00000 0.00140 0.00140 3.11319 D32 -0.90889 0.00001 0.00000 0.00148 0.00148 -0.90741 D33 -2.93107 0.00000 0.00000 0.00142 0.00142 -2.92965 D34 -1.10077 0.00000 0.00000 0.00138 0.00138 -1.09938 D35 1.16173 0.00001 0.00000 0.00146 0.00146 1.16320 D36 0.94192 0.00001 0.00000 0.00076 0.00076 0.94268 D37 -0.88848 -0.00000 0.00000 0.00052 0.00052 -0.88795 D38 3.11133 -0.00000 0.00000 0.00043 0.00043 3.11176 D39 3.04738 0.00001 0.00000 0.00085 0.00085 3.04823 D40 1.21698 -0.00000 0.00000 0.00062 0.00062 1.21760 D41 -1.06640 -0.00000 0.00000 0.00053 0.00053 -1.06587 D42 -1.15176 0.00001 0.00000 0.00084 0.00084 -1.15092 D43 -2.98216 -0.00000 0.00000 0.00060 0.00060 -2.98156 D44 1.01765 -0.00000 0.00000 0.00051 0.00051 1.01816 D45 -2.43295 -0.00000 0.00000 -0.00095 -0.00095 -2.43390 D46 -0.87376 -0.00001 0.00000 -0.00127 -0.00127 -0.87503 D47 1.25416 -0.00000 0.00000 0.00063 0.00063 1.25479 D48 0.73110 -0.00001 0.00000 -0.00082 -0.00082 0.73028 D49 1.17013 -0.00001 0.00000 -0.00088 -0.00088 1.16925 D50 1.86674 -0.00001 0.00000 -0.00089 -0.00089 1.86585 D51 2.19442 -0.00001 0.00000 -0.00043 -0.00043 2.19399 D52 -0.35165 0.00000 0.00000 -0.00073 -0.00073 -0.35238 D53 1.20754 -0.00001 0.00000 -0.00104 -0.00104 1.20649 D54 -2.94773 0.00001 0.00000 0.00085 0.00085 -2.94688 D55 2.81240 -0.00000 0.00000 -0.00060 -0.00060 2.81180 D56 -3.03175 0.00000 0.00000 -0.00066 -0.00066 -3.03241 D57 -2.33515 -0.00000 0.00000 -0.00066 -0.00066 -2.33581 D58 -2.00746 0.00000 0.00000 -0.00021 -0.00021 -2.00767 D59 1.79596 0.00000 0.00000 -0.00069 -0.00069 1.79527 D60 -2.92804 -0.00001 0.00000 -0.00100 -0.00100 -2.92904 D61 -0.80012 0.00000 0.00000 0.00090 0.00090 -0.79922 D62 -1.32318 -0.00000 0.00000 -0.00055 -0.00055 -1.32373 D63 -0.88415 -0.00000 0.00000 -0.00061 -0.00061 -0.88476 D64 -0.18754 -0.00000 0.00000 -0.00062 -0.00062 -0.18816 D65 0.14014 -0.00000 0.00000 -0.00016 -0.00016 0.13998 D66 0.03022 -0.00000 0.00000 0.00014 0.00014 0.03036 D67 -3.05904 -0.00001 0.00000 -0.00043 -0.00043 -3.05946 D68 3.11468 -0.00001 0.00000 -0.00041 -0.00041 3.11427 D69 0.02541 -0.00001 0.00000 -0.00097 -0.00097 0.02444 D70 -0.03412 0.00000 0.00000 -0.00005 -0.00005 -0.03418 D71 3.06309 -0.00000 0.00000 -0.00027 -0.00027 3.06282 D72 -3.11862 0.00001 0.00000 0.00049 0.00049 -3.11813 D73 -0.02141 0.00000 0.00000 0.00028 0.00028 -0.02113 D74 0.87019 -0.00000 0.00000 -0.00015 -0.00015 0.87004 D75 -0.76830 0.00001 0.00000 0.00030 0.00030 -0.76800 D76 -2.84645 -0.00001 0.00000 -0.00169 -0.00169 -2.84813 D77 -2.75368 -0.00000 0.00000 -0.00001 -0.00001 -2.75369 D78 2.75415 0.00000 0.00000 0.00002 0.00002 2.75417 D79 -0.01479 -0.00000 0.00000 -0.00017 -0.00017 -0.01496 D80 3.12181 -0.00000 0.00000 -0.00027 -0.00027 3.12155 D81 3.07439 0.00001 0.00000 0.00039 0.00039 3.07479 D82 -0.07219 0.00000 0.00000 0.00029 0.00029 -0.07190 D83 1.83751 -0.00001 0.00000 -0.00015 -0.00015 1.83736 D84 0.21823 0.00000 0.00000 0.00007 0.00007 0.21831 D85 -1.34272 0.00000 0.00000 -0.00034 -0.00033 -1.34305 D86 -2.76176 -0.00000 0.00000 -0.00010 -0.00010 -2.76185 D87 2.75700 0.00000 0.00000 0.00007 0.00007 2.75708 D88 -0.00626 0.00000 0.00000 0.00013 0.00013 -0.00613 D89 -3.13228 0.00000 0.00000 0.00036 0.00036 -3.13192 D90 3.14029 0.00000 0.00000 0.00023 0.00023 3.14053 D91 0.01428 0.00001 0.00000 0.00046 0.00046 0.01474 D92 -2.12450 -0.00001 0.00000 -0.00166 -0.00166 -2.12616 D93 1.14780 0.00000 0.00000 -0.00012 -0.00012 1.14768 D94 -0.40106 0.00000 0.00000 -0.00058 -0.00058 -0.40163 D95 2.77732 0.00000 0.00000 0.00005 0.00004 2.77737 D96 -2.77682 -0.00000 0.00000 -0.00005 -0.00005 -2.77686 D97 0.02508 -0.00000 0.00000 -0.00005 -0.00005 0.02503 D98 -3.07191 0.00000 0.00000 0.00016 0.00016 -3.07175 D99 -3.13218 -0.00000 0.00000 -0.00027 -0.00027 -3.13245 D100 0.05402 -0.00000 0.00000 -0.00006 -0.00006 0.05396 D101 -1.04216 -0.00000 0.00000 -0.00067 -0.00067 -1.04283 D102 2.36046 0.00001 0.00000 0.00033 0.00033 2.36079 D103 0.61977 -0.00000 0.00000 -0.00059 -0.00059 0.61917 D104 -2.77638 0.00001 0.00000 0.00023 0.00023 -2.77615 D105 2.77849 0.00000 0.00000 0.00018 0.00018 2.77867 D106 -0.09830 -0.00001 0.00000 -0.00070 -0.00070 -0.09900 D107 -1.69572 0.00000 0.00000 0.00023 0.00023 -1.69549 D108 1.55925 -0.00001 0.00000 -0.00105 -0.00105 1.55821 D109 -2.75925 0.00000 0.00000 -0.00004 -0.00004 -2.75930 D110 2.76632 -0.00000 0.00000 -0.00018 -0.00018 2.76614 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002675 0.001800 NO RMS Displacement 0.000732 0.001200 YES Predicted change in Energy=-2.001478D-07 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0092 -DE/DX = 0.0 ! ! R2 R(1,28) 2.2432 -DE/DX = 0.0 ! ! R3 R(2,3) 2.2581 -DE/DX = 0.0 ! ! R4 R(3,4) 2.0077 -DE/DX = 0.0 ! ! R5 R(4,28) 2.2448 -DE/DX = 0.0 ! ! R6 R(5,8) 1.8294 -DE/DX = 0.0 ! ! R7 R(5,14) 1.1027 -DE/DX = 0.0 ! ! R8 R(5,15) 1.1012 -DE/DX = 0.0 ! ! R9 R(5,16) 1.1014 -DE/DX = 0.0 ! ! R10 R(6,8) 1.8238 -DE/DX = 0.0 ! ! R11 R(6,17) 1.1021 -DE/DX = 0.0 ! ! R12 R(6,18) 1.1019 -DE/DX = 0.0 ! ! R13 R(6,19) 1.1006 -DE/DX = 0.0 ! ! R14 R(7,8) 1.8263 -DE/DX = 0.0 ! ! R15 R(7,20) 1.1023 -DE/DX = 0.0 ! ! R16 R(7,21) 1.1007 -DE/DX = 0.0 ! ! R17 R(7,22) 1.1018 -DE/DX = 0.0 ! ! R18 R(8,28) 2.246 -DE/DX = 0.0 ! ! R19 R(9,10) 1.423 -DE/DX = 0.0 ! ! R20 R(9,13) 1.4212 -DE/DX = 0.0 ! ! R21 R(9,23) 1.0869 -DE/DX = 0.0 ! ! R22 R(9,28) 2.2267 -DE/DX = 0.0 ! ! R23 R(10,11) 1.4327 -DE/DX = 0.0 ! ! R24 R(10,24) 1.0892 -DE/DX = 0.0 ! ! R25 R(10,28) 2.1644 -DE/DX = 0.0 ! ! R26 R(11,12) 1.4335 -DE/DX = 0.0 ! ! R27 R(11,25) 1.09 -DE/DX = 0.0 ! ! R28 R(11,28) 2.0966 -DE/DX = 0.0 ! ! R29 R(12,13) 1.4348 -DE/DX = 0.0 ! ! R30 R(12,27) 1.0884 -DE/DX = 0.0 ! ! R31 R(12,28) 2.0902 -DE/DX = 0.0 ! ! R32 R(13,26) 1.0893 -DE/DX = 0.0 ! ! R33 R(13,28) 2.149 -DE/DX = 0.0 ! ! A1 A(2,1,28) 94.4481 -DE/DX = 0.0 ! ! A2 A(1,2,3) 102.8277 -DE/DX = 0.0 ! ! A3 A(2,3,4) 102.9932 -DE/DX = 0.0 ! ! A4 A(3,4,28) 95.547 -DE/DX = 0.0 ! ! A5 A(8,5,14) 110.7028 -DE/DX = 0.0 ! ! A6 A(8,5,15) 109.9663 -DE/DX = 0.0 ! ! A7 A(8,5,16) 109.6902 -DE/DX = 0.0 ! ! A8 A(14,5,15) 109.2444 -DE/DX = 0.0 ! ! A9 A(14,5,16) 108.8607 -DE/DX = 0.0 ! ! A10 A(15,5,16) 108.3306 -DE/DX = 0.0 ! ! A11 A(8,6,17) 110.5033 -DE/DX = 0.0 ! ! A12 A(8,6,18) 108.9241 -DE/DX = 0.0 ! ! A13 A(8,6,19) 110.1644 -DE/DX = 0.0 ! ! A14 A(17,6,18) 109.6381 -DE/DX = 0.0 ! ! A15 A(17,6,19) 109.2878 -DE/DX = 0.0 ! ! A16 A(18,6,19) 108.2868 -DE/DX = 0.0 ! ! A17 A(8,7,20) 110.2557 -DE/DX = 0.0 ! ! A18 A(8,7,21) 110.0815 -DE/DX = 0.0 ! ! A19 A(8,7,22) 109.9372 -DE/DX = 0.0 ! ! A20 A(20,7,21) 109.2793 -DE/DX = 0.0 ! ! A21 A(20,7,22) 108.8025 -DE/DX = 0.0 ! ! A22 A(21,7,22) 108.447 -DE/DX = 0.0 ! ! A23 A(5,8,6) 101.6128 -DE/DX = 0.0 ! ! A24 A(5,8,7) 101.5857 -DE/DX = 0.0 ! ! A25 A(5,8,28) 113.9173 -DE/DX = 0.0 ! ! A26 A(6,8,7) 102.7189 -DE/DX = 0.0 ! ! A27 A(6,8,28) 118.2927 -DE/DX = 0.0 ! ! A28 A(7,8,28) 116.3317 -DE/DX = 0.0 ! ! A29 A(10,9,13) 107.5363 -DE/DX = 0.0 ! ! A30 A(10,9,23) 126.2181 -DE/DX = 0.0 ! ! A31 A(13,9,23) 126.1548 -DE/DX = 0.0 ! ! A32 A(23,9,28) 125.8134 -DE/DX = 0.0 ! ! A33 A(9,10,11) 108.7895 -DE/DX = 0.0 ! ! A34 A(9,10,24) 125.5084 -DE/DX = 0.0 ! ! A35 A(11,10,24) 125.6293 -DE/DX = 0.0 ! ! A36 A(24,10,28) 122.2338 -DE/DX = 0.0 ! ! A37 A(10,11,12) 107.4386 -DE/DX = 0.0 ! ! A38 A(10,11,25) 126.4693 -DE/DX = 0.0 ! ! A39 A(12,11,25) 126.0915 -DE/DX = 0.0 ! ! A40 A(25,11,28) 122.9603 -DE/DX = 0.0 ! ! A41 A(11,12,13) 107.4979 -DE/DX = 0.0 ! ! A42 A(11,12,27) 126.0544 -DE/DX = 0.0 ! ! A43 A(13,12,27) 126.4408 -DE/DX = 0.0 ! ! A44 A(27,12,28) 122.0305 -DE/DX = 0.0 ! ! A45 A(9,13,12) 108.7016 -DE/DX = 0.0 ! ! A46 A(9,13,26) 125.4266 -DE/DX = 0.0 ! ! A47 A(12,13,26) 125.8175 -DE/DX = 0.0 ! ! A48 A(26,13,28) 121.7862 -DE/DX = 0.0 ! ! A49 A(1,28,4) 89.3956 -DE/DX = 0.0 ! ! A50 A(1,28,8) 92.2929 -DE/DX = 0.0 ! ! A51 A(1,28,9) 107.5486 -DE/DX = 0.0 ! ! A52 A(1,28,10) 144.436 -DE/DX = 0.0 ! ! A53 A(1,28,11) 153.2371 -DE/DX = 0.0 ! ! A54 A(1,28,12) 113.1975 -DE/DX = 0.0 ! ! A55 A(1,28,13) 92.0446 -DE/DX = 0.0 ! ! A56 A(4,28,8) 88.0583 -DE/DX = 0.0 ! ! A57 A(4,28,9) 103.9576 -DE/DX = 0.0 ! ! A58 A(4,28,10) 92.7177 -DE/DX = 0.0 ! ! A59 A(4,28,11) 117.1669 -DE/DX = 0.0 ! ! A60 A(4,28,12) 156.6958 -DE/DX = 0.0 ! ! A61 A(4,28,13) 139.6227 -DE/DX = 0.0 ! ! A62 A(8,28,9) 156.6485 -DE/DX = 0.0 ! ! A63 A(8,28,10) 123.2501 -DE/DX = 0.0 ! ! A64 A(8,28,11) 91.8552 -DE/DX = 0.0 ! ! A65 A(8,28,12) 96.2965 -DE/DX = 0.0 ! ! A66 A(8,28,13) 132.1462 -DE/DX = 0.0 ! ! A67 A(9,28,11) 64.8849 -DE/DX = 0.0 ! ! A68 A(9,28,12) 64.9521 -DE/DX = 0.0 ! ! A69 A(10,28,12) 65.7576 -DE/DX = 0.0 ! ! A70 A(10,28,13) 64.2662 -DE/DX = 0.0 ! ! A71 A(11,28,13) 66.0108 -DE/DX = 0.0 ! ! D1 D(28,1,2,3) -43.7441 -DE/DX = 0.0 ! ! D2 D(2,1,28,4) 66.9221 -DE/DX = 0.0 ! ! D3 D(2,1,28,8) 154.9545 -DE/DX = 0.0 ! ! D4 D(2,1,28,9) -37.5351 -DE/DX = 0.0 ! ! D5 D(2,1,28,10) -26.9066 -DE/DX = 0.0 ! ! D6 D(2,1,28,11) -106.3407 -DE/DX = 0.0 ! ! D7 D(2,1,28,12) -107.1958 -DE/DX = 0.0 ! ! D8 D(2,1,28,13) -72.714 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 2.5019 -DE/DX = 0.0 ! ! D10 D(2,3,4,28) 40.0056 -DE/DX = 0.0 ! ! D11 D(3,4,28,1) -65.5706 -DE/DX = 0.0 ! ! D12 D(3,4,28,8) -157.8854 -DE/DX = 0.0 ! ! D13 D(3,4,28,9) 42.3732 -DE/DX = 0.0 ! ! D14 D(3,4,28,10) 78.9108 -DE/DX = 0.0 ! ! D15 D(3,4,28,11) 111.0252 -DE/DX = 0.0 ! ! D16 D(3,4,28,12) 100.6548 -DE/DX = 0.0 ! ! D17 D(3,4,28,13) 26.875 -DE/DX = 0.0 ! ! D18 D(14,5,8,6) 57.0741 -DE/DX = 0.0 ! ! D19 D(14,5,8,7) -48.6839 -DE/DX = 0.0 ! ! D20 D(14,5,8,28) -174.5751 -DE/DX = 0.0 ! ! D21 D(15,5,8,6) 177.8836 -DE/DX = 0.0 ! ! D22 D(15,5,8,7) 72.1256 -DE/DX = 0.0 ! ! D23 D(15,5,8,28) -53.7656 -DE/DX = 0.0 ! ! D24 D(16,5,8,6) -63.0775 -DE/DX = 0.0 ! ! D25 D(16,5,8,7) -168.8354 -DE/DX = 0.0 ! ! D26 D(16,5,8,28) 65.2734 -DE/DX = 0.0 ! ! D27 D(17,6,8,5) -46.9927 -DE/DX = 0.0 ! ! D28 D(17,6,8,7) 57.874 -DE/DX = 0.0 ! ! D29 D(17,6,8,28) -172.4897 -DE/DX = 0.0 ! ! D30 D(18,6,8,5) 73.506 -DE/DX = 0.0 ! ! D31 D(18,6,8,7) 178.3727 -DE/DX = 0.0 ! ! D32 D(18,6,8,28) -51.991 -DE/DX = 0.0 ! ! D33 D(19,6,8,5) -167.8568 -DE/DX = 0.0 ! ! D34 D(19,6,8,7) -62.99 -DE/DX = 0.0 ! ! D35 D(19,6,8,28) 66.6462 -DE/DX = 0.0 ! ! D36 D(20,7,8,5) 54.0116 -DE/DX = 0.0 ! ! D37 D(20,7,8,6) -50.876 -DE/DX = 0.0 ! ! D38 D(20,7,8,28) 178.2907 -DE/DX = 0.0 ! ! D39 D(21,7,8,5) 174.6509 -DE/DX = 0.0 ! ! D40 D(21,7,8,6) 69.7632 -DE/DX = 0.0 ! ! D41 D(21,7,8,28) -61.07 -DE/DX = 0.0 ! ! D42 D(22,7,8,5) -65.943 -DE/DX = 0.0 ! ! D43 D(22,7,8,6) -170.8307 -DE/DX = 0.0 ! ! D44 D(22,7,8,28) 58.3361 -DE/DX = 0.0 ! ! D45 D(5,8,28,1) -139.4522 -DE/DX = 0.0 ! ! D46 D(5,8,28,4) -50.1353 -DE/DX = 0.0 ! ! D47 D(5,8,28,9) 71.8941 -DE/DX = 0.0 ! ! D48 D(5,8,28,10) 41.842 -DE/DX = 0.0 ! ! D49 D(5,8,28,11) 66.9932 -DE/DX = 0.0 ! ! D50 D(5,8,28,12) 106.9054 -DE/DX = 0.0 ! ! D51 D(5,8,28,13) 125.7065 -DE/DX = 0.0 ! ! D52 D(6,8,28,1) -20.1899 -DE/DX = 0.0 ! ! D53 D(6,8,28,4) 69.1271 -DE/DX = 0.0 ! ! D54 D(6,8,28,9) -168.8436 -DE/DX = 0.0 ! ! D55 D(6,8,28,10) 161.1043 -DE/DX = 0.0 ! ! D56 D(6,8,28,11) -173.7444 -DE/DX = 0.0 ! ! D57 D(6,8,28,12) -133.8323 -DE/DX = 0.0 ! ! D58 D(6,8,28,13) -115.0311 -DE/DX = 0.0 ! ! D59 D(7,8,28,1) 102.8615 -DE/DX = 0.0 ! ! D60 D(7,8,28,4) -167.8215 -DE/DX = 0.0 ! ! D61 D(7,8,28,9) -45.7922 -DE/DX = 0.0 ! ! D62 D(7,8,28,10) -75.8443 -DE/DX = 0.0 ! ! D63 D(7,8,28,11) -50.693 -DE/DX = 0.0 ! ! D64 D(7,8,28,12) -10.7809 -DE/DX = 0.0 ! ! D65 D(7,8,28,13) 8.0203 -DE/DX = 0.0 ! ! D66 D(13,9,10,11) 1.7394 -DE/DX = 0.0 ! ! D67 D(13,9,10,24) -175.2944 -DE/DX = 0.0 ! ! D68 D(23,9,10,11) 178.4343 -DE/DX = 0.0 ! ! D69 D(23,9,10,24) 1.4005 -DE/DX = 0.0 ! ! D70 D(10,9,13,12) -1.9582 -DE/DX = 0.0 ! ! D71 D(10,9,13,26) 175.4867 -DE/DX = 0.0 ! ! D72 D(23,9,13,12) -178.6557 -DE/DX = 0.0 ! ! D73 D(23,9,13,26) -1.2109 -DE/DX = 0.0 ! ! D74 D(23,9,28,1) 49.8499 -DE/DX = 0.0 ! ! D75 D(23,9,28,4) -44.0031 -DE/DX = 0.0 ! ! D76 D(23,9,28,8) -163.1861 -DE/DX = 0.0 ! ! D77 D(23,9,28,11) -157.7748 -DE/DX = 0.0 ! ! D78 D(23,9,28,12) 157.8025 -DE/DX = 0.0 ! ! D79 D(9,10,11,12) -0.857 -DE/DX = 0.0 ! ! D80 D(9,10,11,25) 178.8514 -DE/DX = 0.0 ! ! D81 D(24,10,11,12) 176.1723 -DE/DX = 0.0 ! ! D82 D(24,10,11,25) -4.1193 -DE/DX = 0.0 ! ! D83 D(24,10,28,1) 105.2727 -DE/DX = 0.0 ! ! D84 D(24,10,28,4) 12.508 -DE/DX = 0.0 ! ! D85 D(24,10,28,8) -76.9511 -DE/DX = 0.0 ! ! D86 D(24,10,28,12) -158.2425 -DE/DX = 0.0 ! ! D87 D(24,10,28,13) 157.969 -DE/DX = 0.0 ! ! D88 D(10,11,12,13) -0.3513 -DE/DX = 0.0 ! ! D89 D(10,11,12,27) -179.4458 -DE/DX = 0.0 ! ! D90 D(25,11,12,13) 179.9389 -DE/DX = 0.0 ! ! D91 D(25,11,12,27) 0.8445 -DE/DX = 0.0 ! ! D92 D(25,11,28,1) -121.8197 -DE/DX = 0.0 ! ! D93 D(25,11,28,4) 65.7572 -DE/DX = 0.0 ! ! D94 D(25,11,28,8) -23.012 -DE/DX = 0.0 ! ! D95 D(25,11,28,9) 159.1313 -DE/DX = 0.0 ! ! D96 D(25,11,28,13) -159.1026 -DE/DX = 0.0 ! ! D97 D(11,12,13,9) 1.434 -DE/DX = 0.0 ! ! D98 D(11,12,13,26) -175.9984 -DE/DX = 0.0 ! ! D99 D(27,12,13,9) -179.4761 -DE/DX = 0.0 ! ! D100 D(27,12,13,26) 3.0915 -DE/DX = 0.0 ! ! D101 D(27,12,28,1) -59.7495 -DE/DX = 0.0 ! ! D102 D(27,12,28,4) 135.2631 -DE/DX = 0.0 ! ! D103 D(27,12,28,8) 35.476 -DE/DX = 0.0 ! ! D104 D(27,12,28,9) -159.0619 -DE/DX = 0.0 ! ! D105 D(27,12,28,10) 159.2063 -DE/DX = 0.0 ! ! D106 D(26,13,28,1) -5.6724 -DE/DX = 0.0 ! ! D107 D(26,13,28,4) -97.1443 -DE/DX = 0.0 ! ! D108 D(26,13,28,8) 89.2786 -DE/DX = 0.0 ! ! D109 D(26,13,28,10) -158.0961 -DE/DX = 0.0 ! ! D110 D(26,13,28,11) 158.4882 -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 0.336351D+01 0.854920D+01 0.285171D+02 x 0.320934D+01 0.815734D+01 0.272100D+02 y 0.990729D+00 0.251818D+01 0.839975D+01 z -0.178312D+00 -0.453224D+00 -0.151179D+01 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 0.339148D+03 0.502565D+02 0.559179D+02 aniso 0.634106D+02 0.939649D+01 0.104550D+02 xx 0.375285D+03 0.556114D+02 0.618761D+02 yx 0.157325D+02 0.233132D+01 0.259394D+01 yy 0.312040D+03 0.462396D+02 0.514485D+02 zx -0.231185D+01 -0.342581D+00 -0.381172D+00 zy -0.513157D+01 -0.760420D+00 -0.846081D+00 zz 0.330118D+03 0.489184D+02 0.544291D+02 ---------------------------------------------------------------------- Dipole orientation: 16 3.08300037 -0.03304355 -1.98308099 16 1.48757106 1.43801961 -5.09893718 16 -2.45419386 -0.19200669 -5.00540944 16 -2.48064825 -2.17788245 -1.77250645 6 -1.90820195 -4.34461455 4.22877645 6 2.92710520 -4.89560440 2.00698151 6 2.20989850 -1.50013327 6.12814630 15 0.77343745 -2.45457661 3.13869853 6 -1.95672769 4.36550149 -0.67449234 6 -3.58024967 3.05225567 1.01994210 6 -2.24856849 2.60667523 3.33451906 6 0.24394011 3.62798151 3.04675561 6 0.41332977 4.67347619 0.55073242 1 -1.29934160 -5.72915724 5.66202529 1 -3.36516444 -3.10502069 5.04804714 1 -2.74638080 -5.36563542 2.62035804 1 3.08834814 -6.43124701 3.40469579 1 2.19943595 -5.65778448 0.21100315 1 4.81007966 -4.08487849 1.65660113 1 2.60258150 -3.17264039 7.30599202 1 3.98631216 -0.47822167 5.77260951 1 0.91955623 -0.23724969 7.16491084 1 -2.41020358 4.93202762 -2.59607760 1 -5.48607054 2.40482097 0.58945374 1 -2.99057409 1.67216159 5.01356798 1 2.09932816 5.49142858 -0.30102367 1 1.73920208 3.58680152 4.45847035 25 -0.29472009 0.67628898 0.47888949 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.336351D+01 0.854920D+01 0.285171D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.336351D+01 0.854920D+01 0.285171D+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 0.339148D+03 0.502565D+02 0.559179D+02 aniso 0.634106D+02 0.939649D+01 0.104550D+02 xx 0.325496D+03 0.482336D+02 0.536671D+02 yx 0.966437D+01 0.143211D+01 0.159344D+01 yy 0.313038D+03 0.463875D+02 0.516130D+02 zx 0.243876D+01 0.361387D+00 0.402098D+00 zy -0.406081D+01 -0.601749D+00 -0.669537D+00 zz 0.378908D+03 0.561484D+02 0.624735D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-CX3-14-9\Freq\RMN15L\def2TZVPP\C8H14Mn1P1S4\RZEPA\16-Feb-2026 \0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMN15L/def2TZVPP F req\\CMPSCO\\0,1\S,-0.9331303685,-0.809176793,-1.495891056\S,-2.770018 9127,-0.3371481218,-0.8322078643\S,-2.5473207726,-0.4870556024,1.40952 37721\S,-0.6036132217,-0.9335888267,1.6417253358\C,2.7785480697,-1.129 6093802,1.522055998\C,1.84202698,-2.5001712526,-0.7711838214\C,3.37497 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IT CANNOT BE MY BEAUTY, FOR I HAVE NONE; AND IT CANNOT BE MY WIT, FOR HE HAS NOT ENOUGH TO KNOW THAT I HAVE ANY. -- CATHARINE SEDLEY, PUZZLED ABOUT WHY SHE WAS MISTRESS TO JAMES II Writing WrtUnf raw file "Rawbinaryarray.baf" Gaussian matrix elements Version 2 NLab=11 Len12L=4 Len4L=4 Write SHELL TO ATOM MAP from file 0 offset 0 length 260 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 260 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 260 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 446 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 446 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 446 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 780 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 28 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 66 to matrix element file. Write BOND TYPES from file 0 offset 0 length 66 to matrix element file. Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. Write ONIOM ATOM LAYERS from file 0 offset 0 length 28 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 28 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 28 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 28 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 28 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 112 to matrix element file. Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OPTIMIZATION FLAGS from file 0 offset 0 length 28 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 28 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 28 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 28 to matrix element file. Write REAL QUADRUPOLEMOMENT from file 0 offset 0 length 28 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 28 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 28 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 28 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 84 to matrix element file. Write NUCLEAR FORCE CONSTANTS from file 10585 offset 0 length 3570 to matrix element file. Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. Write ELECTRIC DIPOLE POLARIZABILITY from file 0 offset 0 length 6 to matrix element file. Write ELECTRIC DIPOLE DERIVATIVES from file 0 offset 0 length 252 to matrix element file. Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 84 to matrix element file. Write TRAJ SCALARS from file 0 offset 0 length 16 to matrix element file. Write TRAJ NSTEP from file 0 offset 0 length 1 to matrix element file. Write TRAJ RESULTS from file 0 offset 0 length 170 to matrix element file. Write RED INT COORD DIMS from file 0 offset 0 length 4 to matrix element file. Write RED INT COORD ATOMS from file 0 offset 0 length 856 to matrix element file. Write RED INT COORD VALS from file 0 offset 0 length 214 to matrix element file. Write RED INT COORD IFLAGS from file 0 offset 0 length 214 to matrix element file. Write RED INT COORD RFLAGS from file 0 offset 0 length 214 to matrix element file. Write RED INT COORD CONSTRAINT from file 0 offset 0 length 428 to matrix element file. Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. Write OVERLAP from file 10514 offset 0 length 258121 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 258121 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 258121 length 258121 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 258121 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 515524 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 774363 to matrix element file. Array DIP VEL INTEGRALS on file 10572 does not exist. Array R X DEL INTEGRALS on file 10572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 718 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 515524 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 258121 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 258121 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 258121 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 258121 to matrix element file. Write TRANS MO COEFFICIENTS from file 10548 offset 0 length 515524 to matrix element file. No 2e integrals to process. Job cpu time: 1 days 5 hours 30 minutes 57.7 seconds. Elapsed time: 0 days 0 hours 13 minutes 59.0 seconds. File lengths (MBytes): RWF= 1520 Int= 0 D2E= 0 Chk= 64 Scr= 16 Normal termination of Gaussian 16 at Mon Feb 16 08:20:27 2026.