Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8956. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 14-Dec-2017 ****************************************** %chk=H:\Y3\TS\Exercise 3\Chelotropic\chelotropic_TS_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integral= grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.64748 -0.72384 -0.66568 C -0.65369 0.74402 -0.64969 C -1.80266 1.41384 -0.04378 C -2.8412 0.71394 0.46679 C -2.83436 -0.73739 0.45182 C -1.78944 -1.4168 -0.07334 C 0.47906 -1.4005 -1.03807 C 0.46581 1.43903 -1.00705 H -1.79089 2.50377 -0.03487 H -3.70632 1.21056 0.90515 H -3.69458 -1.25111 0.88001 H -1.76738 -2.50654 -0.08676 H 0.59197 -2.46175 -0.84704 H 0.56944 2.49663 -0.79272 S 1.81006 -0.00389 0.38948 O 1.40659 -0.02845 1.7531 O 3.11671 0.00568 -0.17727 H 1.19945 -1.0463 -1.76924 H 1.19475 1.1054 -1.73885 Add virtual bond connecting atoms S15 and C7 Dist= 4.54D+00. Add virtual bond connecting atoms S15 and C8 Dist= 4.57D+00. Add virtual bond connecting atoms S15 and H18 Dist= 4.67D+00. Add virtual bond connecting atoms S15 and H19 Dist= 4.68D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.468 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4612 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3659 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4615 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3653 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3524 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.09 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4514 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0896 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3525 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0896 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.09 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0842 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.4 calculate D2E/DX2 analytically ! ! R15 R(7,18) 1.0858 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0841 calculate D2E/DX2 analytically ! ! R17 R(8,15) 2.4165 calculate D2E/DX2 analytically ! ! R18 R(8,19) 1.0854 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4223 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4243 calculate D2E/DX2 analytically ! ! R21 R(15,18) 2.4738 calculate D2E/DX2 analytically ! ! R22 R(15,19) 2.4777 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.8065 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.1205 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3427 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.783 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.1794 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.3216 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.5356 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 116.9476 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.5113 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.6616 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.7157 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.6222 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.6604 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.6244 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.7147 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.5311 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 116.9557 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.5076 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 121.518 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 90.3985 calculate D2E/DX2 analytically ! ! A21 A(1,7,18) 124.693 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 114.0191 calculate D2E/DX2 analytically ! ! A23 A(13,7,18) 111.6448 calculate D2E/DX2 analytically ! ! A24 A(2,8,14) 121.5519 calculate D2E/DX2 analytically ! ! A25 A(2,8,15) 90.0515 calculate D2E/DX2 analytically ! ! A26 A(2,8,19) 124.7957 calculate D2E/DX2 analytically ! ! A27 A(14,8,15) 114.5261 calculate D2E/DX2 analytically ! ! A28 A(14,8,19) 111.6513 calculate D2E/DX2 analytically ! ! A29 A(7,15,8) 72.2546 calculate D2E/DX2 analytically ! ! A30 A(7,15,16) 113.7603 calculate D2E/DX2 analytically ! ! A31 A(7,15,17) 106.0213 calculate D2E/DX2 analytically ! ! A32 A(7,15,19) 67.1612 calculate D2E/DX2 analytically ! ! A33 A(8,15,16) 113.9908 calculate D2E/DX2 analytically ! ! A34 A(8,15,17) 106.0429 calculate D2E/DX2 analytically ! ! A35 A(8,15,18) 67.0447 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 129.9319 calculate D2E/DX2 analytically ! ! A37 A(16,15,18) 139.4076 calculate D2E/DX2 analytically ! ! A38 A(16,15,19) 139.5397 calculate D2E/DX2 analytically ! ! A39 A(17,15,18) 83.2253 calculate D2E/DX2 analytically ! ! A40 A(17,15,19) 83.2815 calculate D2E/DX2 analytically ! ! A41 A(18,15,19) 51.52 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0766 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 170.3573 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -170.4188 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.015 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.2443 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.6028 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 171.4621 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -9.3851 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 165.8352 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) 47.0349 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,18) -32.2213 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -4.1592 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) -122.9594 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,18) 157.7843 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) -1.1348 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) 179.708 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) -171.4533 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) 9.3895 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -165.8217 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) -46.634 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,19) 31.6349 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 4.2676 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) 123.4553 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,19) -158.2757 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 1.2164 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) -179.0299 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) -179.6649 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) 0.0889 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -0.0183 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 179.7468 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) -179.7819 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) -0.0167 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -1.2302 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) 179.6555 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) 179.0144 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) -0.0999 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) -51.3416 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,16) 57.6579 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,17) -153.4638 calculate D2E/DX2 analytically ! ! D40 D(1,7,15,19) -78.1194 calculate D2E/DX2 analytically ! ! D41 D(13,7,15,8) -176.4718 calculate D2E/DX2 analytically ! ! D42 D(13,7,15,16) -67.4724 calculate D2E/DX2 analytically ! ! D43 D(13,7,15,17) 81.406 calculate D2E/DX2 analytically ! ! D44 D(13,7,15,19) 156.7503 calculate D2E/DX2 analytically ! ! D45 D(2,8,15,7) 51.3373 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,16) -57.3632 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,17) 153.4306 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,18) 78.2099 calculate D2E/DX2 analytically ! ! D49 D(14,8,15,7) 176.4774 calculate D2E/DX2 analytically ! ! D50 D(14,8,15,16) 67.7768 calculate D2E/DX2 analytically ! ! D51 D(14,8,15,17) -81.4294 calculate D2E/DX2 analytically ! ! D52 D(14,8,15,18) -156.65 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.647484 -0.723841 -0.665682 2 6 0 -0.653685 0.744018 -0.649685 3 6 0 -1.802660 1.413839 -0.043780 4 6 0 -2.841196 0.713940 0.466785 5 6 0 -2.834363 -0.737390 0.451815 6 6 0 -1.789441 -1.416803 -0.073339 7 6 0 0.479058 -1.400498 -1.038072 8 6 0 0.465811 1.439033 -1.007045 9 1 0 -1.790889 2.503767 -0.034868 10 1 0 -3.706315 1.210560 0.905154 11 1 0 -3.694580 -1.251108 0.880005 12 1 0 -1.767383 -2.506535 -0.086757 13 1 0 0.591968 -2.461752 -0.847038 14 1 0 0.569444 2.496633 -0.792721 15 16 0 1.810061 -0.003891 0.389484 16 8 0 1.406587 -0.028450 1.753095 17 8 0 3.116707 0.005677 -0.177272 18 1 0 1.199446 -1.046299 -1.769236 19 1 0 1.194745 1.105404 -1.738853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467959 0.000000 3 C 2.508161 1.461480 0.000000 4 C 2.856933 2.456138 1.352439 0.000000 5 C 2.455896 2.857136 2.436763 1.451423 0.000000 6 C 1.461209 2.508239 2.830827 2.436799 1.352498 7 C 1.365883 2.456196 3.757040 4.214206 3.692998 8 C 2.456416 1.365292 2.464645 3.692456 4.213815 9 H 3.481775 2.183563 1.090028 2.135013 3.439593 10 H 3.945362 3.457417 2.136750 1.089601 2.181817 11 H 3.457160 3.945570 3.396275 2.181841 1.089599 12 H 2.183421 3.481854 3.920768 3.439614 2.135036 13 H 2.142304 3.444933 4.625978 4.857753 4.049715 14 H 3.445070 2.142000 2.712975 4.049298 4.857332 15 S 2.769699 2.776560 3.905052 4.706957 4.702402 16 O 3.248578 3.258033 3.950724 4.499933 4.492392 17 O 3.865213 3.870940 5.118683 6.034323 6.030185 18 H 2.175537 2.809399 4.247601 4.942167 4.615204 19 H 2.809206 2.175679 3.457288 4.615940 4.942532 6 7 8 9 10 6 C 0.000000 7 C 2.465170 0.000000 8 C 3.756829 2.839731 0.000000 9 H 3.920759 4.626269 2.677962 0.000000 10 H 3.396305 5.301990 4.595143 2.494971 0.000000 11 H 2.136791 4.595714 5.301572 4.308146 2.461824 12 H 1.090038 2.678585 4.626186 5.010626 4.308148 13 H 2.713234 1.084206 3.906103 5.567226 5.918724 14 H 4.625671 3.905893 1.084063 2.479025 4.776911 15 S 3.894476 2.399999 2.416471 4.408544 5.671967 16 O 3.934206 3.245526 3.264497 4.453402 5.328782 17 O 5.109260 3.110546 3.125745 5.508651 7.012633 18 H 3.456412 1.085825 2.701117 4.955109 6.025966 19 H 4.247450 2.698675 1.085447 3.711199 5.569759 11 12 13 14 15 11 H 0.000000 12 H 2.494958 0.000000 13 H 4.777325 2.479228 0.000000 14 H 5.918232 5.566941 4.958734 0.000000 15 S 5.665442 4.391826 3.008956 3.031396 0.000000 16 O 5.317808 4.427194 3.653116 3.682123 1.422262 17 O 7.006495 5.493063 3.593202 3.615548 1.424299 18 H 5.568834 3.710135 1.795268 3.728653 2.473770 19 H 6.026364 4.954768 3.726027 1.794905 2.477694 16 17 18 19 16 O 0.000000 17 O 2.579146 0.000000 18 H 3.672294 2.704976 0.000000 19 H 3.677527 2.709589 2.151923 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 6 0 -0.647484 -0.723841 -0.665682 2 6 0 -0.653685 0.744018 -0.649685 3 6 0 -1.802660 1.413839 -0.043780 4 6 0 -2.841196 0.713940 0.466785 5 6 0 -2.834363 -0.737390 0.451815 6 6 0 -1.789441 -1.416803 -0.073339 7 6 0 0.479058 -1.400498 -1.038072 8 6 0 0.465811 1.439033 -1.007045 9 1 0 -1.790889 2.503767 -0.034868 10 1 0 -3.706315 1.210560 0.905154 11 1 0 -3.694580 -1.251108 0.880005 12 1 0 -1.767383 -2.506535 -0.086757 13 1 0 0.591968 -2.461752 -0.847038 14 1 0 0.569444 2.496633 -0.792721 15 16 0 1.810061 -0.003891 0.389484 16 8 0 1.406587 -0.028450 1.753095 17 8 0 3.116707 0.005677 -0.177272 18 1 0 1.199446 -1.046299 -1.769236 19 1 0 1.194745 1.105404 -1.738853 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9704719 0.7024411 0.6580991 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.223567536456 -1.367861626752 -1.257956585695 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.235285697516 1.405989885069 -1.227726636747 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -3.406533767045 2.671768157147 -0.082732124201 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -5.369082400820 1.349150748180 0.882095898836 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -5.356169932498 -1.393465480404 0.853806698626 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -3.381553536475 -2.677370003373 -0.138590538963 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 25 - 28 0.905288306590 -2.646558066205 -1.961671700320 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 29 - 32 0.880255163875 2.719377869911 -1.903039167595 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 33 - 33 -3.384289777947 4.731433581465 -0.065890884905 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 -7.003920372793 2.287626558381 1.710493253983 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 35 - 35 -6.981744488091 -2.364251791953 1.662968531467 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -3.339869980220 -4.736665042076 -0.163946884214 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 1.118657262067 -4.652037485995 -1.600669758251 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 1.076093174316 4.717952225884 -1.498025503891 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 3.420519487839 -0.007353348762 0.736018179037 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 2.658064125586 -0.053763124424 3.312869520828 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 5.889722580670 0.010727523559 -0.334995445132 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 2.266624343413 -1.977218974724 -3.343371418545 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 2.257740785849 2.088910414682 -3.285955869450 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4888892516 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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. SCF Done: E(RPM6) = 0.352427026172E-02 A.U. after 21 cycles NFock= 20 Conv=0.60D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=7.47D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.59D-03 Max=2.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.80D-04 Max=4.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.78D-05 Max=5.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.07D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.47D-06 Max=1.04D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.80D-07 Max=2.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=6.98D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.43D-08 Max=1.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.67D-09 Max=2.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17784 -1.10876 -1.09325 -1.03211 -0.99897 Alpha occ. eigenvalues -- -0.91191 -0.85742 -0.78168 -0.73628 -0.73055 Alpha occ. eigenvalues -- -0.64132 -0.62070 -0.60269 -0.55258 -0.55218 Alpha occ. eigenvalues -- -0.54184 -0.53777 -0.53227 -0.52047 -0.51041 Alpha occ. eigenvalues -- -0.48257 -0.46635 -0.44256 -0.43339 -0.43031 Alpha occ. eigenvalues -- -0.41476 -0.40185 -0.33070 -0.32948 Alpha virt. eigenvalues -- -0.05231 -0.01491 0.01783 0.02742 0.04272 Alpha virt. eigenvalues -- 0.08162 0.10398 0.12902 0.13306 0.14600 Alpha virt. eigenvalues -- 0.15834 0.17116 0.17752 0.18403 0.19717 Alpha virt. eigenvalues -- 0.19773 0.20274 0.20416 0.20844 0.21371 Alpha virt. eigenvalues -- 0.21488 0.21490 0.22101 0.29360 0.29839 Alpha virt. eigenvalues -- 0.30484 0.30853 0.34212 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17784 -1.10876 -1.09325 -1.03211 -0.99897 1 1 C 1S 0.05931 0.41253 -0.05907 -0.25110 0.30262 2 1PX 0.02483 -0.02786 0.00108 -0.18440 0.00289 3 1PY 0.00929 0.05700 -0.00545 -0.02572 -0.20473 4 1PZ 0.00333 0.03263 0.00501 0.06853 0.01493 5 2 C 1S 0.05867 0.41234 -0.05954 -0.25041 -0.30386 6 1PX 0.02445 -0.02743 0.00093 -0.18439 -0.00151 7 1PY -0.00956 -0.05802 0.00505 0.02307 -0.20436 8 1PZ 0.00302 0.03126 0.00500 0.06905 -0.01901 9 3 C 1S 0.01753 0.32712 -0.04583 0.17618 -0.37906 10 1PX 0.00927 0.01715 -0.00083 -0.15149 -0.03797 11 1PY -0.00681 -0.11535 0.01527 -0.06586 0.00284 12 1PZ -0.00281 -0.00902 0.00222 0.07102 0.01823 13 4 C 1S 0.00832 0.29692 -0.04340 0.38859 -0.17082 14 1PX 0.00553 0.09851 -0.01314 0.03852 -0.07486 15 1PY -0.00151 -0.04298 0.00623 -0.06308 -0.11944 16 1PZ -0.00230 -0.04952 0.00714 -0.02128 0.03621 17 5 C 1S 0.00835 0.29696 -0.04329 0.38835 0.17188 18 1PX 0.00555 0.09811 -0.01301 0.03778 0.07594 19 1PY 0.00158 0.04490 -0.00657 0.06404 -0.11773 20 1PZ -0.00228 -0.04864 0.00699 -0.01992 -0.03870 21 6 C 1S 0.01779 0.32727 -0.04546 0.17550 0.37925 22 1PX 0.00940 0.01613 -0.00054 -0.15223 0.03737 23 1PY 0.00694 0.11570 -0.01531 0.06295 0.00371 24 1PZ -0.00271 -0.00667 0.00188 0.07245 -0.01796 25 7 C 1S 0.06515 0.20259 -0.05241 -0.31699 0.30556 26 1PX 0.00752 -0.08887 -0.00022 0.05501 -0.10079 27 1PY 0.02573 0.06533 -0.01420 -0.07979 -0.00104 28 1PZ 0.01800 0.03209 0.00545 -0.01179 0.03679 29 8 C 1S 0.06348 0.20241 -0.05258 -0.31578 -0.30658 30 1PX 0.00720 -0.08817 0.00008 0.05401 0.10124 31 1PY -0.02582 -0.06685 0.01409 0.08055 0.00101 32 1PZ 0.01671 0.03064 0.00539 -0.00999 -0.03692 33 9 H 1S 0.00591 0.10023 -0.01458 0.04610 -0.17334 34 10 H 1S 0.00148 0.08431 -0.01277 0.14449 -0.06858 35 11 H 1S 0.00149 0.08432 -0.01273 0.14440 0.06902 36 12 H 1S 0.00605 0.10027 -0.01441 0.04578 0.17333 37 13 H 1S 0.02208 0.06600 -0.01756 -0.10625 0.14114 38 14 H 1S 0.02128 0.06592 -0.01766 -0.10572 -0.14145 39 15 S 1S 0.63475 -0.02794 -0.00738 -0.01909 0.00012 40 1PX 0.15129 -0.11695 -0.30412 0.09381 -0.00059 41 1PY -0.00321 -0.00046 -0.00640 -0.00032 -0.04580 42 1PZ 0.14268 0.00130 0.36892 0.06840 -0.00157 43 1D 0 0.04247 0.00521 0.07507 0.00307 -0.00005 44 1D+1 -0.07624 0.01497 0.00916 -0.01550 0.00021 45 1D-1 -0.00221 0.00009 -0.00161 -0.00032 0.00343 46 1D+2 0.05254 -0.01209 -0.04270 0.00720 0.00000 47 1D-2 0.00137 -0.00019 -0.00013 0.00016 0.00403 48 16 O 1S 0.44651 0.02105 0.58746 0.05722 -0.00120 49 1PX 0.09970 -0.01843 0.03135 0.02495 -0.00028 50 1PY 0.00425 0.00005 0.00326 0.00029 -0.01088 51 1PZ -0.24375 -0.00848 -0.18018 -0.00424 -0.00003 52 17 O 1S 0.42933 -0.15336 -0.57043 0.08869 -0.00042 53 1PX -0.22517 0.04609 0.17737 -0.00906 -0.00001 54 1PY -0.00231 0.00046 0.00080 -0.00031 -0.01104 55 1PZ 0.12631 -0.03184 -0.04618 0.03021 -0.00038 56 18 H 1S 0.03833 0.07071 -0.03757 -0.14301 0.09319 57 19 H 1S 0.03775 0.07067 -0.03742 -0.14266 -0.09345 6 7 8 9 10 O O O O O Eigenvalues -- -0.91191 -0.85742 -0.78168 -0.73628 -0.73055 1 1 C 1S 0.13160 -0.19638 0.20889 0.21025 -0.02287 2 1PX 0.15860 0.21452 0.03728 -0.13369 -0.03430 3 1PY -0.08552 -0.06714 0.31104 -0.12639 0.03915 4 1PZ -0.06244 -0.08708 -0.02835 0.06149 0.06103 5 2 C 1S -0.13309 -0.19506 0.20862 -0.20831 -0.03690 6 1PX -0.15748 0.21441 0.04000 0.13763 -0.02374 7 1PY -0.08818 0.07175 -0.31020 -0.12013 -0.04876 8 1PZ 0.06040 -0.08568 -0.03502 -0.06829 0.05453 9 3 C 1S 0.28521 -0.19108 -0.28748 -0.12979 0.03478 10 1PX -0.16729 -0.14835 0.02065 -0.25836 -0.02010 11 1PY -0.01512 0.01452 -0.19897 -0.01482 -0.01023 12 1PZ 0.07964 0.08114 -0.01615 0.13263 0.02040 13 4 C 1S 0.28383 0.29341 0.10047 0.24396 -0.02381 14 1PX 0.06351 -0.15413 -0.10508 -0.07093 0.05169 15 1PY 0.18746 -0.11917 -0.20341 0.14709 0.03755 16 1PZ -0.03114 0.07813 0.04890 0.03742 -0.02076 17 5 C 1S -0.28254 0.29470 0.10019 -0.24138 -0.04095 18 1PX -0.06562 -0.15510 -0.10694 0.06541 0.05721 19 1PY 0.18650 0.11524 0.20153 0.15064 -0.02609 20 1PZ 0.03523 0.08052 0.05310 -0.03266 -0.02406 21 6 C 1S -0.28564 -0.19052 -0.28748 0.12691 0.04448 22 1PX 0.16660 -0.14929 0.01908 0.25902 -0.00196 23 1PY -0.01195 -0.01759 0.19942 -0.01059 0.00890 24 1PZ -0.07955 0.08142 -0.01212 -0.13401 0.01139 25 7 C 1S 0.35567 0.27914 -0.17037 -0.24223 -0.09158 26 1PX -0.03135 0.10726 -0.06209 -0.20338 0.06049 27 1PY -0.00089 -0.00865 0.17586 0.06466 0.05238 28 1PZ 0.00401 -0.05063 0.01582 0.08874 0.04690 29 8 C 1S -0.35541 0.28042 -0.17029 0.24913 -0.07228 30 1PX 0.03195 0.10670 -0.06023 0.19854 0.07382 31 1PY -0.00028 0.01073 -0.17662 0.07190 -0.04687 32 1PZ -0.00429 -0.05026 0.01177 -0.09012 0.03758 33 9 H 1S 0.11785 -0.07579 -0.24912 -0.06859 0.00845 34 10 H 1S 0.13906 0.18879 0.05195 0.19456 -0.03108 35 11 H 1S -0.13836 0.18951 0.05176 -0.19158 -0.04498 36 12 H 1S -0.11803 -0.07555 -0.24908 0.06794 0.01355 37 13 H 1S 0.16122 0.13408 -0.18320 -0.15752 -0.06471 38 14 H 1S -0.16101 0.13469 -0.18312 0.16224 -0.05215 39 15 S 1S 0.00080 0.08672 -0.00237 -0.01843 0.50638 40 1PX -0.00106 -0.07490 -0.00577 0.00290 -0.06570 41 1PY -0.06397 0.00017 0.00094 0.08511 0.00398 42 1PZ -0.00205 -0.06726 0.00239 0.00417 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22 1PX 0.98506 23 1PY 1.07220 24 1PZ 1.00553 25 7 C 1S 1.13230 26 1PX 1.05901 27 1PY 1.13360 28 1PZ 1.08060 29 8 C 1S 1.13219 30 1PX 1.05937 31 1PY 1.13084 32 1PZ 1.08119 33 9 H 1S 0.84417 34 10 H 1S 0.84959 35 11 H 1S 0.84962 36 12 H 1S 0.84409 37 13 H 1S 0.83423 38 14 H 1S 0.83444 39 15 S 1S 1.83562 40 1PX 0.82313 41 1PY 0.75704 42 1PZ 0.81373 43 1D 0 0.10888 44 1D+1 0.21137 45 1D-1 0.05386 46 1D+2 0.07017 47 1D-2 0.04481 48 16 O 1S 1.87442 49 1PX 1.65565 50 1PY 1.62065 51 1PZ 1.47849 52 17 O 1S 1.87399 53 1PX 1.52673 54 1PY 1.62967 55 1PZ 1.62786 56 18 H 1S 0.82334 57 19 H 1S 0.82380 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.942506 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.943297 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.173546 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.124417 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.123868 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.173927 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.405516 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.403593 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844167 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849588 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849617 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844089 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.834226 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834442 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.718604 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.629203 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.658251 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823344 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.823798 Mulliken charges: 1 1 C 0.057494 2 C 0.056703 3 C -0.173546 4 C -0.124417 5 C -0.123868 6 C -0.173927 7 C -0.405516 8 C -0.403593 9 H 0.155833 10 H 0.150412 11 H 0.150383 12 H 0.155911 13 H 0.165774 14 H 0.165558 15 S 1.281396 16 O -0.629203 17 O -0.658251 18 H 0.176656 19 H 0.176202 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.057494 2 C 0.056703 3 C -0.017713 4 C 0.025994 5 C 0.026515 6 C -0.018016 7 C -0.063087 8 C -0.061833 15 S 1.281396 16 O -0.629203 17 O -0.658251 APT charges: 1 1 C 0.057494 2 C 0.056703 3 C -0.173546 4 C -0.124417 5 C -0.123868 6 C -0.173927 7 C -0.405516 8 C -0.403593 9 H 0.155833 10 H 0.150412 11 H 0.150383 12 H 0.155911 13 H 0.165774 14 H 0.165558 15 S 1.281396 16 O -0.629203 17 O -0.658251 18 H 0.176656 19 H 0.176202 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.057494 2 C 0.056703 3 C -0.017713 4 C 0.025994 5 C 0.026515 6 C -0.018016 7 C -0.063087 8 C -0.061833 15 S 1.281396 16 O -0.629203 17 O -0.658251 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2751 Y= 0.0371 Z= -1.9052 Tot= 3.7891 N-N= 3.374888892516D+02 E-N=-6.030886075911D+02 KE=-3.433617438261D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177839 -0.910363 2 O -1.108759 -1.100592 3 O -1.093254 -0.873112 4 O -1.032106 -1.025080 5 O -0.998975 -1.003668 6 O -0.911908 -0.910795 7 O -0.857421 -0.858615 8 O -0.781684 -0.776678 9 O -0.736280 -0.735569 10 O -0.730553 -0.606329 11 O -0.641321 -0.624105 12 O -0.620701 -0.577063 13 O -0.602691 -0.608197 14 O -0.552576 -0.425646 15 O -0.552180 -0.446680 16 O -0.541841 -0.437255 17 O -0.537775 -0.519560 18 O -0.532265 -0.418043 19 O -0.520472 -0.530758 20 O -0.510415 -0.481367 21 O -0.482570 -0.441405 22 O -0.466347 -0.448601 23 O -0.442564 -0.437949 24 O -0.433387 -0.269532 25 O -0.430306 -0.269886 26 O -0.414756 -0.387137 27 O -0.401847 -0.407282 28 O -0.330702 -0.325689 29 O -0.329480 -0.311130 30 V -0.052311 -0.299103 31 V -0.014906 -0.165761 32 V 0.017833 -0.259926 33 V 0.027418 -0.238470 34 V 0.042717 -0.100774 35 V 0.081617 -0.238698 36 V 0.103977 -0.033340 37 V 0.129016 -0.216282 38 V 0.133060 -0.209038 39 V 0.145996 -0.230111 40 V 0.158342 -0.196598 41 V 0.171162 -0.215255 42 V 0.177516 -0.197591 43 V 0.184034 -0.208772 44 V 0.197173 -0.235276 45 V 0.197728 -0.221026 46 V 0.202740 -0.239789 47 V 0.204160 -0.242120 48 V 0.208443 -0.268341 49 V 0.213713 -0.224817 50 V 0.214878 -0.230093 51 V 0.214904 -0.230946 52 V 0.221009 -0.232008 53 V 0.293601 -0.069656 54 V 0.298390 -0.124001 55 V 0.304835 -0.091276 56 V 0.308528 -0.106188 57 V 0.342116 -0.038514 Total kinetic energy from orbitals=-3.433617438261D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 124.639 0.512 79.720 -31.805 -0.115 56.437 Calling FoFJK, ICntrl= 100147 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 6 -0.000016612 0.000041387 0.000015154 2 6 -0.000014325 -0.000039456 0.000014571 3 6 -0.000007444 0.000011473 0.000004429 4 6 0.000007694 0.000004249 -0.000004798 5 6 0.000007372 -0.000002309 -0.000002337 6 6 -0.000006500 -0.000013001 0.000003690 7 6 -0.003232346 -0.003425634 -0.003508560 8 6 -0.003010475 0.003258443 -0.003166482 9 1 -0.000004544 -0.000011269 0.000003063 10 1 -0.000000349 -0.000001163 -0.000001301 11 1 -0.000000924 0.000001120 -0.000001652 12 1 -0.000004135 0.000011036 0.000003492 13 1 -0.000003140 -0.000009863 -0.000004000 14 1 -0.000004325 0.000010697 -0.000002267 15 16 0.006284571 0.000175046 0.006618691 16 8 -0.000021565 -0.000004764 0.000021747 17 8 0.000037098 -0.000005354 -0.000001664 18 1 -0.000004545 -0.000013486 0.000003204 19 1 -0.000005508 0.000012847 0.000005018 ------------------------------------------------------------------- Cartesian Forces: Max 0.006618691 RMS 0.001608867 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004286571 RMS 0.000638927 Search for a saddle point. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02092 0.00500 0.00579 0.00686 0.00817 Eigenvalues --- 0.00860 0.01052 0.01338 0.01494 0.01596 Eigenvalues --- 0.01715 0.01960 0.02011 0.02225 0.02300 Eigenvalues --- 0.02549 0.02864 0.03012 0.03178 0.03494 Eigenvalues --- 0.03544 0.04227 0.06505 0.07908 0.10160 Eigenvalues --- 0.10358 0.10914 0.11042 0.11055 0.11431 Eigenvalues --- 0.14744 0.14841 0.15967 0.22849 0.23476 Eigenvalues --- 0.25891 0.26180 0.26994 0.27108 0.27498 Eigenvalues --- 0.27973 0.30205 0.36825 0.38606 0.42253 Eigenvalues --- 0.49963 0.52597 0.57564 0.61740 0.64494 Eigenvalues --- 0.70839 Eigenvectors required to have negative eigenvalues: R17 R14 D11 D21 D14 1 -0.51425 -0.51303 -0.30729 0.30524 -0.24370 D24 R22 R21 A29 A36 1 0.24259 -0.13100 -0.12957 0.10330 -0.08588 RFO step: Lambda0=1.508239131D-03 Lambda=-3.56064691D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02693651 RMS(Int)= 0.00087225 Iteration 2 RMS(Cart)= 0.00077850 RMS(Int)= 0.00028971 Iteration 3 RMS(Cart)= 0.00000106 RMS(Int)= 0.00028971 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028971 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77404 0.00071 0.00000 -0.01695 -0.01727 2.75677 R2 2.76129 -0.00002 0.00000 -0.00804 -0.00809 2.75319 R3 2.58114 0.00041 0.00000 0.01732 0.01716 2.59830 R4 2.76180 -0.00002 0.00000 -0.00840 -0.00844 2.75336 R5 2.58003 0.00043 0.00000 0.01808 0.01803 2.59806 R6 2.55574 0.00002 0.00000 0.00488 0.00493 2.56067 R7 2.05985 -0.00001 0.00000 -0.00028 -0.00028 2.05957 R8 2.74279 0.00005 0.00000 -0.00679 -0.00669 2.73610 R9 2.05905 0.00000 0.00000 -0.00011 -0.00011 2.05894 R10 2.55585 0.00002 0.00000 0.00480 0.00485 2.56070 R11 2.05904 0.00000 0.00000 -0.00012 -0.00012 2.05892 R12 2.05987 -0.00001 0.00000 -0.00030 -0.00030 2.05957 R13 2.04885 0.00001 0.00000 0.00002 0.00002 2.04888 R14 4.53534 0.00429 0.00000 -0.08772 -0.08788 4.44746 R15 2.05191 -0.00008 0.00000 0.00025 0.00041 2.05232 R16 2.04858 0.00001 0.00000 0.00017 0.00017 2.04875 R17 4.56647 0.00399 0.00000 -0.11699 -0.11726 4.44920 R18 2.05120 -0.00006 0.00000 0.00075 0.00105 2.05225 R19 2.68769 0.00003 0.00000 0.00466 0.00466 2.69234 R20 2.69154 0.00003 0.00000 0.00391 0.00391 2.69544 R21 4.67475 0.00111 0.00000 -0.00083 -0.00061 4.67414 R22 4.68216 0.00103 0.00000 -0.00732 -0.00708 4.67509 A1 2.05611 -0.00006 0.00000 0.00343 0.00358 2.05969 A2 2.09650 0.00008 0.00000 -0.00747 -0.00833 2.08817 A3 2.11783 0.00001 0.00000 0.00130 0.00187 2.11970 A4 2.05570 -0.00007 0.00000 0.00368 0.00377 2.05947 A5 2.09753 0.00010 0.00000 -0.00819 -0.00894 2.08859 A6 2.11746 0.00000 0.00000 0.00159 0.00209 2.11955 A7 2.12120 -0.00001 0.00000 -0.00245 -0.00259 2.11861 A8 2.04112 0.00001 0.00000 0.00366 0.00372 2.04484 A9 2.12077 0.00000 0.00000 -0.00125 -0.00118 2.11959 A10 2.10594 0.00007 0.00000 -0.00122 -0.00121 2.10474 A11 2.12434 -0.00004 0.00000 -0.00171 -0.00172 2.12262 A12 2.05290 -0.00004 0.00000 0.00293 0.00292 2.05582 A13 2.10592 0.00007 0.00000 -0.00124 -0.00124 2.10468 A14 2.05293 -0.00004 0.00000 0.00291 0.00291 2.05584 A15 2.12432 -0.00004 0.00000 -0.00167 -0.00168 2.12265 A16 2.12112 -0.00001 0.00000 -0.00239 -0.00254 2.11858 A17 2.04126 0.00001 0.00000 0.00356 0.00363 2.04489 A18 2.12071 0.00000 0.00000 -0.00121 -0.00113 2.11957 A19 2.12089 0.00011 0.00000 -0.00704 -0.00699 2.11389 A20 1.57775 0.00074 0.00000 0.02340 0.02368 1.60143 A21 2.17630 0.00011 0.00000 -0.00909 -0.01006 2.16625 A22 1.99001 -0.00019 0.00000 -0.01709 -0.01728 1.97273 A23 1.94857 -0.00001 0.00000 0.00162 0.00108 1.94965 A24 2.12148 0.00011 0.00000 -0.00733 -0.00734 2.11414 A25 1.57170 0.00078 0.00000 0.02862 0.02900 1.60069 A26 2.17810 0.00009 0.00000 -0.01020 -0.01139 2.16670 A27 1.99886 -0.00025 0.00000 -0.02689 -0.02705 1.97181 A28 1.94868 -0.00001 0.00000 0.00164 0.00099 1.94967 A29 1.26108 -0.00091 0.00000 0.02358 0.02306 1.28414 A30 1.98549 0.00004 0.00000 -0.00579 -0.00559 1.97990 A31 1.85042 0.00023 0.00000 0.02713 0.02679 1.87721 A32 1.17218 -0.00050 0.00000 0.01973 0.02012 1.19230 A33 1.98951 0.00005 0.00000 -0.01152 -0.01138 1.97813 A34 1.85080 0.00023 0.00000 0.02664 0.02628 1.87708 A35 1.17015 -0.00049 0.00000 0.02190 0.02198 1.19213 A36 2.26774 -0.00004 0.00000 -0.03082 -0.03086 2.23688 A37 2.43312 -0.00021 0.00000 -0.00259 -0.00277 2.43036 A38 2.43543 -0.00019 0.00000 -0.00663 -0.00705 2.42837 A39 1.45256 0.00030 0.00000 0.02846 0.02834 1.48090 A40 1.45354 0.00029 0.00000 0.02739 0.02732 1.48085 A41 0.89919 -0.00007 0.00000 0.01720 0.01826 0.91745 D1 -0.00134 0.00000 0.00000 0.00203 0.00204 0.00070 D2 2.97329 0.00022 0.00000 -0.01714 -0.01694 2.95636 D3 -2.97437 -0.00022 0.00000 0.01990 0.01969 -2.95468 D4 0.00026 0.00001 0.00000 0.00073 0.00071 0.00097 D5 0.02172 -0.00006 0.00000 0.00390 0.00392 0.02564 D6 -3.13466 -0.00007 0.00000 0.00086 0.00087 -3.13379 D7 2.99258 0.00016 0.00000 -0.01508 -0.01510 2.97748 D8 -0.16380 0.00016 0.00000 -0.01813 -0.01815 -0.18195 D9 2.89437 0.00021 0.00000 -0.04242 -0.04224 2.85213 D10 0.82091 -0.00012 0.00000 -0.03555 -0.03530 0.78561 D11 -0.56237 0.00107 0.00000 -0.10174 -0.10133 -0.66370 D12 -0.07259 -0.00001 0.00000 -0.02407 -0.02409 -0.09668 D13 -2.14605 -0.00033 0.00000 -0.01721 -0.01715 -2.16320 D14 2.75386 0.00086 0.00000 -0.08339 -0.08318 2.67068 D15 -0.01981 0.00007 0.00000 -0.00678 -0.00680 -0.02661 D16 3.13650 0.00007 0.00000 -0.00358 -0.00360 3.13290 D17 -2.99243 -0.00017 0.00000 0.01360 0.01364 -2.97879 D18 0.16388 -0.00017 0.00000 0.01681 0.01684 0.18072 D19 -2.89414 -0.00024 0.00000 0.04291 0.04276 -2.85138 D20 -0.81392 0.00004 0.00000 0.02764 0.02750 -0.78642 D21 0.55213 -0.00101 0.00000 0.11033 0.10986 0.66199 D22 0.07448 -0.00002 0.00000 0.02320 0.02322 0.09771 D23 2.15470 0.00026 0.00000 0.00793 0.00797 2.16267 D24 -2.76243 -0.00078 0.00000 0.09062 0.09032 -2.67211 D25 0.02123 -0.00007 0.00000 0.00557 0.00558 0.02681 D26 -3.12466 -0.00002 0.00000 0.00479 0.00479 -3.11987 D27 -3.13574 -0.00007 0.00000 0.00226 0.00227 -3.13347 D28 0.00155 -0.00002 0.00000 0.00148 0.00149 0.00304 D29 -0.00032 0.00000 0.00000 0.00056 0.00056 0.00024 D30 3.13717 0.00005 0.00000 -0.00026 -0.00026 3.13691 D31 -3.13779 -0.00005 0.00000 0.00132 0.00132 -3.13646 D32 -0.00029 0.00000 0.00000 0.00051 0.00051 0.00021 D33 -0.02147 0.00007 0.00000 -0.00531 -0.00531 -0.02678 D34 3.13558 0.00007 0.00000 -0.00216 -0.00217 3.13341 D35 3.12439 0.00002 0.00000 -0.00447 -0.00447 3.11992 D36 -0.00174 0.00002 0.00000 -0.00132 -0.00133 -0.00307 D37 -0.89608 0.00056 0.00000 0.02069 0.02084 -0.87524 D38 1.00632 0.00028 0.00000 0.01738 0.01746 1.02378 D39 -2.67845 0.00058 0.00000 -0.00601 -0.00629 -2.68474 D40 -1.36344 0.00060 0.00000 0.01991 0.02030 -1.34314 D41 -3.08001 0.00010 0.00000 0.02136 0.02157 -3.05844 D42 -1.17762 -0.00018 0.00000 0.01805 0.01819 -1.15942 D43 1.42080 0.00011 0.00000 -0.00534 -0.00555 1.41525 D44 2.73581 0.00013 0.00000 0.02058 0.02103 2.75684 D45 0.89601 -0.00058 0.00000 -0.02053 -0.02056 0.87544 D46 -1.00118 -0.00029 0.00000 -0.02478 -0.02464 -1.02582 D47 2.67787 -0.00060 0.00000 0.00685 0.00724 2.68511 D48 1.36502 -0.00062 0.00000 -0.02144 -0.02156 1.34347 D49 3.08011 -0.00010 0.00000 -0.02161 -0.02190 3.05822 D50 1.18293 0.00019 0.00000 -0.02586 -0.02597 1.15695 D51 -1.42121 -0.00012 0.00000 0.00577 0.00590 -1.41531 D52 -2.73406 -0.00015 0.00000 -0.02252 -0.02289 -2.75695 Item Value Threshold Converged? Maximum Force 0.004287 0.000450 NO RMS Force 0.000639 0.000300 NO Maximum Displacement 0.129564 0.001800 NO RMS Displacement 0.026940 0.001200 NO Predicted change in Energy= 6.238422D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.654860 -0.721560 -0.659536 2 6 0 -0.659206 0.737149 -0.641970 3 6 0 -1.803559 1.410576 -0.042103 4 6 0 -2.850994 0.711686 0.458492 5 6 0 -2.846874 -0.736078 0.440477 6 6 0 -1.795351 -1.416272 -0.077052 7 6 0 0.491923 -1.394019 -1.010551 8 6 0 0.482808 1.425135 -0.977604 9 1 0 -1.788785 2.500273 -0.028824 10 1 0 -3.717533 1.211871 0.889805 11 1 0 -3.710594 -1.251782 0.858956 12 1 0 -1.774315 -2.505860 -0.090856 13 1 0 0.616090 -2.446770 -0.782890 14 1 0 0.601056 2.472595 -0.724159 15 16 0 1.813074 0.003410 0.346169 16 8 0 1.429977 -0.012115 1.718335 17 8 0 3.130234 0.014070 -0.201095 18 1 0 1.174781 -1.068290 -1.789711 19 1 0 1.167958 1.122286 -1.763894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458822 0.000000 3 C 2.499347 1.457013 0.000000 4 C 2.850822 2.452672 1.355051 0.000000 5 C 2.452583 2.850962 2.435060 1.447883 0.000000 6 C 1.456926 2.499436 2.827076 2.435035 1.355065 7 C 1.374964 2.450067 3.751384 4.215113 3.699451 8 C 2.450256 1.374835 2.470394 3.699408 4.215279 9 H 3.473297 2.181857 1.089878 2.136541 3.437116 10 H 3.939363 3.453268 2.138044 1.089544 2.180470 11 H 3.453181 3.939491 3.396592 2.180479 1.089535 12 H 2.181812 3.473371 3.916849 3.437096 2.136545 13 H 2.146364 3.432722 4.613305 4.851551 4.051569 14 H 3.432801 2.146342 2.715742 4.051680 4.851822 15 S 2.761833 2.761696 3.900116 4.718878 4.719201 16 O 3.241007 3.239927 3.947018 4.520820 4.522001 17 O 3.883073 3.882921 5.130090 6.057790 6.058065 18 H 2.178326 2.817876 4.250813 4.942630 4.610619 19 H 2.818163 2.178434 3.446388 4.610810 4.942838 6 7 8 9 10 6 C 0.000000 7 C 2.470534 0.000000 8 C 3.751612 2.819361 0.000000 9 H 3.916847 4.618542 2.686306 0.000000 10 H 3.396577 5.302974 4.601691 2.494780 0.000000 11 H 2.138065 4.601786 5.303155 4.308064 2.463856 12 H 1.089879 2.686608 4.618836 5.006538 4.308053 13 H 2.715728 1.084219 3.879088 5.552051 5.913023 14 H 4.613545 3.878741 1.084154 2.489095 4.779593 15 S 3.900685 2.353495 2.354418 4.398674 5.687137 16 O 3.949406 3.199441 3.198578 4.441293 5.355508 17 O 5.130560 3.098164 3.098860 5.514311 7.036810 18 H 3.446154 1.086041 2.712104 4.961661 6.026082 19 H 4.250990 2.712258 1.086002 3.694813 5.560411 11 12 13 14 15 11 H 0.000000 12 H 2.494801 0.000000 13 H 4.779523 2.489264 0.000000 14 H 5.913337 5.552339 4.919738 0.000000 15 S 5.687650 4.399635 2.951428 2.951519 0.000000 16 O 5.357310 4.445157 3.584143 3.581434 1.424725 17 O 7.037259 5.515143 3.565830 3.565766 1.426367 18 H 5.560214 3.694575 1.796116 3.741982 2.473448 19 H 6.026260 4.961802 3.742338 1.796040 2.473949 16 17 18 19 16 O 0.000000 17 O 2.564326 0.000000 18 H 3.672467 2.742080 0.000000 19 H 3.671708 2.742446 2.190739 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 6 0 -0.656524 -0.730164 -0.644341 2 6 0 -0.656181 0.728657 -0.645749 3 6 0 -1.801492 1.413498 -0.060818 4 6 0 -2.853858 0.724544 0.443195 5 6 0 -2.854389 -0.723339 0.444010 6 6 0 -1.802366 -1.413577 -0.058999 7 6 0 0.489897 -1.410808 -0.980444 8 6 0 0.489850 1.408550 -0.984168 9 1 0 -1.783216 2.503223 -0.061616 10 1 0 -3.721033 1.233075 0.863327 11 1 0 -3.722006 -1.230781 0.864520 12 1 0 -1.784829 -2.503315 -0.058536 13 1 0 0.609400 -2.460902 -0.738465 14 1 0 0.610182 2.458834 -0.743721 15 16 0 1.808394 -0.000097 0.365067 16 8 0 1.417961 0.003456 1.735247 17 8 0 3.128471 -0.000784 -0.175226 18 1 0 1.177950 -1.097434 -1.760100 19 1 0 1.178172 1.093303 -1.762777 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0155533 0.7018871 0.6547314 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8709815086 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3\TS\Exercise 3\Chelotropic\chelotropic_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.007169 0.000339 0.001042 Ang= 0.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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. SCF Done: E(RPM6) = 0.395719230880E-02 A.U. after 17 cycles NFock= 16 Conv=0.57D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 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 6 -0.001963149 0.001572789 0.000894090 2 6 -0.002088682 -0.001602000 0.000866231 3 6 0.000699126 -0.000021653 -0.000606307 4 6 -0.000374820 -0.000796378 0.000147033 5 6 -0.000372146 0.000789757 0.000161253 6 6 0.000682263 0.000033847 -0.000572898 7 6 0.002868583 -0.000222355 0.000679690 8 6 0.003018230 0.000178245 0.000779070 9 1 0.000008706 -0.000013956 0.000012205 10 1 0.000020760 -0.000011863 0.000012559 11 1 0.000019024 0.000011298 0.000012249 12 1 0.000010140 0.000014682 0.000012250 13 1 -0.000066614 -0.000042544 -0.000051907 14 1 -0.000100534 0.000085958 -0.000084888 15 16 -0.001750264 0.000061078 -0.001234878 16 8 0.000138880 -0.000025881 -0.000228281 17 8 -0.000238721 -0.000015111 0.000017988 18 1 -0.000240090 -0.000099283 -0.000396356 19 1 -0.000270691 0.000103369 -0.000419103 ------------------------------------------------------------------- Cartesian Forces: Max 0.003018230 RMS 0.000856072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001938944 RMS 0.000354600 Search for a saddle point. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03196 0.00502 0.00579 0.00687 0.00817 Eigenvalues --- 0.00862 0.01052 0.01338 0.01588 0.01609 Eigenvalues --- 0.01719 0.01960 0.02037 0.02225 0.02300 Eigenvalues --- 0.02548 0.02864 0.03012 0.03170 0.03492 Eigenvalues --- 0.03565 0.04280 0.06494 0.07889 0.10142 Eigenvalues --- 0.10357 0.10914 0.11041 0.11054 0.11424 Eigenvalues --- 0.14744 0.14839 0.15960 0.22838 0.23465 Eigenvalues --- 0.25889 0.26180 0.26987 0.27105 0.27497 Eigenvalues --- 0.27973 0.30189 0.36697 0.38604 0.42250 Eigenvalues --- 0.49963 0.52592 0.57558 0.61586 0.64493 Eigenvalues --- 0.70832 Eigenvectors required to have negative eigenvalues: R17 R14 D21 D11 D24 1 -0.52457 -0.51743 0.30187 -0.30068 0.24816 D14 R22 R21 A29 R1 1 -0.24688 -0.11543 -0.11334 0.10694 -0.08322 RFO step: Lambda0=1.655993806D-04 Lambda=-5.31330246D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00663493 RMS(Int)= 0.00004748 Iteration 2 RMS(Cart)= 0.00004975 RMS(Int)= 0.00001780 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001780 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75677 -0.00096 0.00000 0.00248 0.00246 2.75923 R2 2.75319 -0.00051 0.00000 0.00093 0.00093 2.75412 R3 2.59830 0.00188 0.00000 -0.00171 -0.00172 2.59659 R4 2.75336 -0.00053 0.00000 0.00079 0.00079 2.75415 R5 2.59806 0.00194 0.00000 -0.00156 -0.00157 2.59650 R6 2.56067 0.00040 0.00000 -0.00039 -0.00039 2.56028 R7 2.05957 -0.00001 0.00000 0.00004 0.00004 2.05961 R8 2.73610 -0.00068 0.00000 0.00030 0.00030 2.73641 R9 2.05894 -0.00002 0.00000 -0.00002 -0.00002 2.05892 R10 2.56070 0.00040 0.00000 -0.00041 -0.00041 2.56029 R11 2.05892 -0.00002 0.00000 0.00000 0.00000 2.05892 R12 2.05957 -0.00001 0.00000 0.00004 0.00004 2.05961 R13 2.04888 0.00002 0.00000 -0.00045 -0.00045 2.04843 R14 4.44746 -0.00111 0.00000 0.03284 0.03284 4.48030 R15 2.05232 0.00005 0.00000 -0.00032 -0.00032 2.05200 R16 2.04875 0.00005 0.00000 -0.00034 -0.00034 2.04842 R17 4.44920 -0.00113 0.00000 0.03266 0.03267 4.48187 R18 2.05225 0.00004 0.00000 -0.00030 -0.00029 2.05196 R19 2.69234 -0.00026 0.00000 -0.00185 -0.00185 2.69049 R20 2.69544 -0.00023 0.00000 -0.00149 -0.00149 2.69395 R21 4.67414 -0.00004 0.00000 0.01376 0.01376 4.68790 R22 4.67509 -0.00004 0.00000 0.01306 0.01306 4.68815 A1 2.05969 0.00011 0.00000 -0.00074 -0.00073 2.05896 A2 2.08817 -0.00007 0.00000 0.00370 0.00364 2.09181 A3 2.11970 -0.00004 0.00000 -0.00149 -0.00147 2.11823 A4 2.05947 0.00013 0.00000 -0.00054 -0.00053 2.05894 A5 2.08859 -0.00011 0.00000 0.00331 0.00326 2.09185 A6 2.11955 -0.00003 0.00000 -0.00135 -0.00133 2.11822 A7 2.11861 0.00002 0.00000 0.00058 0.00057 2.11919 A8 2.04484 -0.00001 0.00000 -0.00044 -0.00044 2.04441 A9 2.11959 -0.00001 0.00000 -0.00013 -0.00012 2.11946 A10 2.10474 -0.00014 0.00000 0.00004 0.00004 2.10477 A11 2.12262 0.00007 0.00000 0.00016 0.00016 2.12278 A12 2.05582 0.00006 0.00000 -0.00019 -0.00019 2.05563 A13 2.10468 -0.00013 0.00000 0.00009 0.00009 2.10477 A14 2.05584 0.00006 0.00000 -0.00022 -0.00022 2.05563 A15 2.12265 0.00007 0.00000 0.00013 0.00013 2.12277 A16 2.11858 0.00002 0.00000 0.00061 0.00060 2.11918 A17 2.04489 -0.00001 0.00000 -0.00048 -0.00048 2.04441 A18 2.11957 -0.00001 0.00000 -0.00012 -0.00011 2.11946 A19 2.11389 -0.00003 0.00000 0.00157 0.00158 2.11547 A20 1.60143 -0.00028 0.00000 -0.00842 -0.00840 1.59303 A21 2.16625 -0.00027 0.00000 0.00077 0.00071 2.16696 A22 1.97273 0.00020 0.00000 0.00621 0.00620 1.97893 A23 1.94965 0.00016 0.00000 0.00150 0.00148 1.95113 A24 2.11414 -0.00004 0.00000 0.00132 0.00133 2.11548 A25 1.60069 -0.00028 0.00000 -0.00794 -0.00793 1.59277 A26 2.16670 -0.00030 0.00000 0.00041 0.00037 2.16707 A27 1.97181 0.00024 0.00000 0.00766 0.00765 1.97946 A28 1.94967 0.00018 0.00000 0.00149 0.00147 1.95114 A29 1.28414 0.00052 0.00000 -0.00632 -0.00635 1.27779 A30 1.97990 0.00001 0.00000 0.00348 0.00348 1.98338 A31 1.87721 -0.00020 0.00000 -0.01026 -0.01030 1.86691 A32 1.19230 0.00024 0.00000 -0.00690 -0.00688 1.18543 A33 1.97813 0.00003 0.00000 0.00611 0.00610 1.98423 A34 1.87708 -0.00019 0.00000 -0.01006 -0.01009 1.86699 A35 1.19213 0.00025 0.00000 -0.00682 -0.00680 1.18533 A36 2.23688 0.00003 0.00000 0.00905 0.00905 2.24593 A37 2.43036 0.00006 0.00000 0.00149 0.00149 2.43185 A38 2.42837 0.00009 0.00000 0.00429 0.00428 2.43265 A39 1.48090 -0.00014 0.00000 -0.00969 -0.00972 1.47118 A40 1.48085 -0.00013 0.00000 -0.00957 -0.00959 1.47126 A41 0.91745 0.00004 0.00000 -0.00612 -0.00607 0.91139 D1 0.00070 -0.00001 0.00000 -0.00083 -0.00083 -0.00013 D2 2.95636 -0.00002 0.00000 0.00745 0.00746 2.96382 D3 -2.95468 0.00001 0.00000 -0.00933 -0.00936 -2.96404 D4 0.00097 -0.00001 0.00000 -0.00106 -0.00106 -0.00009 D5 0.02564 0.00001 0.00000 -0.00030 -0.00030 0.02534 D6 -3.13379 0.00002 0.00000 0.00047 0.00048 -3.13332 D7 2.97748 -0.00001 0.00000 0.00895 0.00894 2.98642 D8 -0.18195 0.00000 0.00000 0.00972 0.00971 -0.17223 D9 2.85213 -0.00001 0.00000 0.01169 0.01171 2.86384 D10 0.78561 -0.00005 0.00000 0.00945 0.00946 0.79508 D11 -0.66370 -0.00046 0.00000 0.02498 0.02500 -0.63869 D12 -0.09668 -0.00001 0.00000 0.00278 0.00278 -0.09390 D13 -2.16320 -0.00005 0.00000 0.00053 0.00054 -2.16266 D14 2.67068 -0.00046 0.00000 0.01607 0.01607 2.68675 D15 -0.02661 0.00000 0.00000 0.00145 0.00145 -0.02516 D16 3.13290 -0.00002 0.00000 0.00060 0.00060 3.13350 D17 -2.97879 0.00003 0.00000 -0.00750 -0.00749 -2.98628 D18 0.18072 0.00001 0.00000 -0.00835 -0.00835 0.17237 D19 -2.85138 -0.00003 0.00000 -0.01243 -0.01245 -2.86382 D20 -0.78642 0.00006 0.00000 -0.00817 -0.00819 -0.79460 D21 0.66199 0.00048 0.00000 -0.02372 -0.02373 0.63826 D22 0.09771 -0.00003 0.00000 -0.00375 -0.00376 0.09395 D23 2.16267 0.00005 0.00000 0.00051 0.00050 2.16317 D24 -2.67211 0.00048 0.00000 -0.01504 -0.01504 -2.68715 D25 0.02681 0.00000 0.00000 -0.00091 -0.00091 0.02590 D26 -3.11987 -0.00002 0.00000 -0.00092 -0.00092 -3.12079 D27 -3.13347 0.00002 0.00000 -0.00003 -0.00002 -3.13349 D28 0.00304 0.00000 0.00000 -0.00004 -0.00004 0.00300 D29 0.00024 0.00000 0.00000 -0.00027 -0.00027 -0.00003 D30 3.13691 -0.00002 0.00000 -0.00026 -0.00026 3.13665 D31 -3.13646 0.00002 0.00000 -0.00026 -0.00026 -3.13672 D32 0.00021 0.00000 0.00000 -0.00025 -0.00025 -0.00003 D33 -0.02678 0.00000 0.00000 0.00087 0.00087 -0.02591 D34 3.13341 -0.00001 0.00000 0.00006 0.00006 3.13347 D35 3.11992 0.00001 0.00000 0.00086 0.00086 3.12078 D36 -0.00307 0.00000 0.00000 0.00005 0.00005 -0.00302 D37 -0.87524 -0.00024 0.00000 -0.00543 -0.00541 -0.88065 D38 1.02378 -0.00001 0.00000 -0.00153 -0.00153 1.02225 D39 -2.68474 -0.00021 0.00000 0.00464 0.00460 -2.68014 D40 -1.34314 -0.00016 0.00000 -0.00433 -0.00432 -1.34747 D41 -3.05844 -0.00012 0.00000 -0.00475 -0.00472 -3.06316 D42 -1.15942 0.00010 0.00000 -0.00085 -0.00083 -1.16026 D43 1.41525 -0.00009 0.00000 0.00533 0.00529 1.42054 D44 2.75684 -0.00004 0.00000 -0.00365 -0.00363 2.75322 D45 0.87544 0.00023 0.00000 0.00520 0.00518 0.88063 D46 -1.02582 0.00004 0.00000 0.00462 0.00463 -1.02119 D47 2.68511 0.00019 0.00000 -0.00514 -0.00509 2.68001 D48 1.34347 0.00016 0.00000 0.00405 0.00404 1.34750 D49 3.05822 0.00012 0.00000 0.00498 0.00495 3.06316 D50 1.15695 -0.00007 0.00000 0.00440 0.00439 1.16134 D51 -1.41531 0.00008 0.00000 -0.00536 -0.00533 -1.42064 D52 -2.75695 0.00004 0.00000 0.00382 0.00380 -2.75315 Item Value Threshold Converged? Maximum Force 0.001939 0.000450 NO RMS Force 0.000355 0.000300 NO Maximum Displacement 0.031566 0.001800 NO RMS Displacement 0.006637 0.001200 NO Predicted change in Energy= 5.662262D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.652411 -0.721950 -0.657933 2 6 0 -0.657038 0.738062 -0.640489 3 6 0 -1.802944 1.410847 -0.041853 4 6 0 -2.850024 0.711921 0.458873 5 6 0 -2.845380 -0.736013 0.441661 6 6 0 -1.793891 -1.416110 -0.075496 7 6 0 0.488587 -1.398044 -1.017165 8 6 0 0.479592 1.429782 -0.983257 9 1 0 -1.788733 2.500579 -0.029115 10 1 0 -3.716887 1.211840 0.889817 11 1 0 -3.708970 -1.251589 0.860561 12 1 0 -1.772684 -2.505724 -0.088650 13 1 0 0.608233 -2.453204 -0.799594 14 1 0 0.592516 2.480173 -0.740497 15 16 0 1.815850 0.003099 0.359863 16 8 0 1.432881 -0.015657 1.731007 17 8 0 3.127335 0.013761 -0.198851 18 1 0 1.178208 -1.064410 -1.786731 19 1 0 1.171591 1.118940 -1.760161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460123 0.000000 3 C 2.500421 1.457432 0.000000 4 C 2.851797 2.453257 1.354843 0.000000 5 C 2.453246 2.851804 2.435050 1.448044 0.000000 6 C 1.457418 2.500422 2.827172 2.435054 1.354848 7 C 1.374055 2.453016 3.753960 4.216273 3.698890 8 C 2.453002 1.374006 2.469124 3.698839 4.216218 9 H 3.474382 2.181966 1.089898 2.136298 3.437100 10 H 3.940315 3.453836 2.137940 1.089534 2.180483 11 H 3.453823 3.940324 3.396447 2.180484 1.089534 12 H 2.181959 3.474384 3.916968 3.437104 2.136301 13 H 2.146284 3.436627 4.617233 4.853998 4.051777 14 H 3.436605 2.146238 2.714736 4.051702 4.853914 15 S 2.766572 2.766956 3.903691 4.720446 4.720174 16 O 3.248743 3.249591 3.955820 4.526695 4.526018 17 O 3.877952 3.878290 5.126808 6.053830 6.053573 18 H 2.177758 2.816186 4.249561 4.942139 4.611164 19 H 2.816161 2.177755 3.447558 4.611200 4.942158 6 7 8 9 10 6 C 0.000000 7 C 2.469164 0.000000 8 C 3.753912 2.828043 0.000000 9 H 3.916967 4.621870 2.683708 0.000000 10 H 3.396450 5.304157 4.600689 2.494606 0.000000 11 H 2.137943 4.600737 5.304099 4.307852 2.463616 12 H 1.089899 2.683736 4.621826 5.006682 4.307854 13 H 2.714789 1.083982 3.889456 5.556892 5.915516 14 H 4.617162 3.889461 1.083977 2.485323 4.778865 15 S 3.903066 2.370872 2.371704 4.402468 5.687977 16 O 3.954337 3.217939 3.219515 4.450648 5.360453 17 O 5.126228 3.102551 3.103377 5.511878 7.033063 18 H 3.447519 1.085873 2.711942 4.959949 6.025544 19 H 4.249548 2.711778 1.085848 3.697157 5.561316 11 12 13 14 15 11 H 0.000000 12 H 2.494606 0.000000 13 H 4.778936 2.485350 0.000000 14 H 5.915422 5.556820 4.933756 0.000000 15 S 5.687581 4.401469 2.972559 2.973757 0.000000 16 O 5.359462 4.448284 3.609103 3.611608 1.423746 17 O 7.032676 5.510911 3.576687 3.577971 1.425577 18 H 5.561267 3.697111 1.796681 3.741886 2.480732 19 H 6.025568 4.959929 3.741694 1.796663 2.480861 16 17 18 19 16 O 0.000000 17 O 2.568345 0.000000 18 H 3.679568 2.735491 0.000000 19 H 3.680195 2.735698 2.183521 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 6 0 -0.655793 -0.729314 -0.645942 2 6 0 -0.656197 0.730809 -0.644720 3 6 0 -1.802064 1.413517 -0.057345 4 6 0 -2.852806 0.723229 0.447674 5 6 0 -2.852349 -0.724814 0.446549 6 6 0 -1.801186 -1.413655 -0.059580 7 6 0 0.484378 -1.412656 -0.993907 8 6 0 0.483560 1.415386 -0.991418 9 1 0 -1.784701 2.503277 -0.056657 10 1 0 -3.719594 1.230412 0.870200 11 1 0 -3.718801 -1.233203 0.868314 12 1 0 -1.783129 -2.503404 -0.060569 13 1 0 0.600225 -2.465677 -0.764247 14 1 0 0.598774 2.468078 -0.759963 15 16 0 1.811267 -0.000150 0.371826 16 8 0 1.423799 -0.002564 1.741831 17 8 0 3.124584 0.000508 -0.182673 18 1 0 1.177467 -1.089589 -1.764865 19 1 0 1.177163 1.093931 -1.762553 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0026984 0.7009219 0.6546163 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6725794536 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3\TS\Exercise 3\Chelotropic\chelotropic_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001082 -0.000524 -0.000108 Ang= -0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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. SCF Done: E(RPM6) = 0.399928710516E-02 A.U. after 16 cycles NFock= 15 Conv=0.40D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 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 6 0.000362775 -0.000301183 -0.000159816 2 6 0.000352330 0.000295247 -0.000143712 3 6 -0.000133029 0.000011687 0.000113988 4 6 0.000065966 0.000149676 -0.000023586 5 6 0.000068202 -0.000148575 -0.000026964 6 6 -0.000132841 -0.000014818 0.000111565 7 6 -0.000600086 -0.000013844 -0.000203660 8 6 -0.000588929 0.000021559 -0.000201514 9 1 -0.000001247 0.000002458 -0.000002187 10 1 -0.000004057 0.000001600 -0.000002197 11 1 -0.000004138 -0.000001697 -0.000002039 12 1 -0.000001224 -0.000002512 -0.000002409 13 1 0.000020416 0.000013939 0.000013941 14 1 0.000025027 -0.000014985 0.000016125 15 16 0.000418459 -0.000009004 0.000274577 16 8 -0.000041790 0.000009033 0.000037553 17 8 0.000055595 0.000004732 0.000005207 18 1 0.000067216 0.000027046 0.000098221 19 1 0.000071354 -0.000030360 0.000096907 ------------------------------------------------------------------- Cartesian Forces: Max 0.000600086 RMS 0.000171406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000329947 RMS 0.000069727 Search for a saddle point. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.04076 0.00503 0.00579 0.00694 0.00825 Eigenvalues --- 0.00860 0.01052 0.01339 0.01576 0.01601 Eigenvalues --- 0.01730 0.01960 0.02134 0.02225 0.02302 Eigenvalues --- 0.02548 0.02864 0.03022 0.03191 0.03494 Eigenvalues --- 0.03583 0.04325 0.06499 0.07897 0.10188 Eigenvalues --- 0.10358 0.10914 0.11041 0.11055 0.11428 Eigenvalues --- 0.14744 0.14840 0.15965 0.22843 0.23468 Eigenvalues --- 0.25889 0.26180 0.26989 0.27106 0.27497 Eigenvalues --- 0.27973 0.30190 0.36694 0.38605 0.42249 Eigenvalues --- 0.49963 0.52591 0.57561 0.61570 0.64493 Eigenvalues --- 0.70832 Eigenvectors required to have negative eigenvalues: R17 R14 D11 D21 D14 1 -0.52561 -0.52429 -0.29869 0.29790 -0.24582 D24 R21 R22 A29 R3 1 0.24520 -0.11096 -0.11081 0.11038 0.09060 RFO step: Lambda0=6.776979331D-06 Lambda=-2.12117107D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00126992 RMS(Int)= 0.00000166 Iteration 2 RMS(Cart)= 0.00000169 RMS(Int)= 0.00000067 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75923 0.00020 0.00000 -0.00051 -0.00051 2.75873 R2 2.75412 0.00010 0.00000 -0.00021 -0.00021 2.75391 R3 2.59659 -0.00033 0.00000 0.00043 0.00043 2.59701 R4 2.75415 0.00011 0.00000 -0.00023 -0.00023 2.75392 R5 2.59650 -0.00032 0.00000 0.00050 0.00050 2.59699 R6 2.56028 -0.00007 0.00000 0.00012 0.00012 2.56041 R7 2.05961 0.00000 0.00000 -0.00001 -0.00001 2.05960 R8 2.73641 0.00013 0.00000 -0.00011 -0.00011 2.73630 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56029 -0.00007 0.00000 0.00012 0.00012 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05961 0.00000 0.00000 -0.00001 -0.00001 2.05960 R13 2.04843 -0.00001 0.00000 0.00004 0.00004 2.04847 R14 4.48030 0.00027 0.00000 -0.00527 -0.00527 4.47503 R15 2.05200 0.00000 0.00000 0.00004 0.00004 2.05204 R16 2.04842 -0.00001 0.00000 0.00005 0.00005 2.04847 R17 4.48187 0.00026 0.00000 -0.00667 -0.00667 4.47520 R18 2.05196 0.00000 0.00000 0.00007 0.00007 2.05203 R19 2.69049 0.00005 0.00000 0.00034 0.00034 2.69083 R20 2.69395 0.00005 0.00000 0.00025 0.00025 2.69420 R21 4.68790 0.00000 0.00000 -0.00256 -0.00256 4.68534 R22 4.68815 0.00000 0.00000 -0.00278 -0.00278 4.68537 A1 2.05896 -0.00002 0.00000 0.00014 0.00014 2.05909 A2 2.09181 0.00001 0.00000 -0.00064 -0.00064 2.09117 A3 2.11823 0.00001 0.00000 0.00027 0.00027 2.11850 A4 2.05894 -0.00002 0.00000 0.00014 0.00014 2.05908 A5 2.09185 0.00001 0.00000 -0.00066 -0.00066 2.09119 A6 2.11822 0.00001 0.00000 0.00028 0.00028 2.11850 A7 2.11919 -0.00001 0.00000 -0.00014 -0.00014 2.11905 A8 2.04441 0.00000 0.00000 0.00011 0.00011 2.04452 A9 2.11946 0.00000 0.00000 0.00002 0.00002 2.11949 A10 2.10477 0.00003 0.00000 -0.00001 -0.00001 2.10477 A11 2.12278 -0.00001 0.00000 -0.00004 -0.00004 2.12273 A12 2.05563 -0.00001 0.00000 0.00005 0.00005 2.05568 A13 2.10477 0.00003 0.00000 -0.00001 -0.00001 2.10476 A14 2.05563 -0.00001 0.00000 0.00005 0.00005 2.05568 A15 2.12277 -0.00001 0.00000 -0.00004 -0.00004 2.12273 A16 2.11918 0.00000 0.00000 -0.00013 -0.00013 2.11905 A17 2.04441 0.00000 0.00000 0.00011 0.00011 2.04452 A18 2.11946 0.00000 0.00000 0.00002 0.00002 2.11948 A19 2.11547 0.00000 0.00000 -0.00026 -0.00026 2.11521 A20 1.59303 0.00007 0.00000 0.00133 0.00133 1.59436 A21 2.16696 0.00007 0.00000 -0.00007 -0.00007 2.16688 A22 1.97893 -0.00005 0.00000 -0.00098 -0.00098 1.97796 A23 1.95113 -0.00003 0.00000 -0.00020 -0.00020 1.95093 A24 2.11548 0.00001 0.00000 -0.00025 -0.00025 2.11522 A25 1.59277 0.00007 0.00000 0.00155 0.00155 1.59432 A26 2.16707 0.00006 0.00000 -0.00015 -0.00015 2.16691 A27 1.97946 -0.00005 0.00000 -0.00149 -0.00149 1.97797 A28 1.95114 -0.00003 0.00000 -0.00022 -0.00022 1.95092 A29 1.27779 -0.00011 0.00000 0.00116 0.00116 1.27895 A30 1.98338 -0.00001 0.00000 -0.00091 -0.00091 1.98248 A31 1.86691 0.00005 0.00000 0.00242 0.00241 1.86932 A32 1.18543 -0.00005 0.00000 0.00116 0.00116 1.18658 A33 1.98423 -0.00002 0.00000 -0.00185 -0.00185 1.98238 A34 1.86699 0.00004 0.00000 0.00235 0.00235 1.86934 A35 1.18533 -0.00005 0.00000 0.00124 0.00124 1.18657 A36 2.24593 -0.00001 0.00000 -0.00165 -0.00165 2.24428 A37 2.43185 -0.00002 0.00000 -0.00054 -0.00054 2.43131 A38 2.43265 -0.00003 0.00000 -0.00145 -0.00145 2.43120 A39 1.47118 0.00003 0.00000 0.00240 0.00240 1.47358 A40 1.47126 0.00003 0.00000 0.00233 0.00233 1.47359 A41 0.91139 0.00000 0.00000 0.00101 0.00101 0.91240 D1 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00001 D2 2.96382 0.00001 0.00000 -0.00129 -0.00128 2.96254 D3 -2.96404 0.00000 0.00000 0.00152 0.00152 -2.96251 D4 -0.00009 0.00000 0.00000 0.00011 0.00011 0.00002 D5 0.02534 0.00000 0.00000 0.00000 0.00000 0.02534 D6 -3.13332 0.00000 0.00000 -0.00009 -0.00009 -3.13340 D7 2.98642 0.00000 0.00000 -0.00151 -0.00151 2.98491 D8 -0.17223 0.00000 0.00000 -0.00160 -0.00160 -0.17383 D9 2.86384 0.00000 0.00000 -0.00214 -0.00214 2.86170 D10 0.79508 0.00000 0.00000 -0.00179 -0.00179 0.79329 D11 -0.63869 0.00011 0.00000 -0.00406 -0.00405 -0.64275 D12 -0.09390 0.00000 0.00000 -0.00068 -0.00068 -0.09458 D13 -2.16266 0.00000 0.00000 -0.00033 -0.00033 -2.16299 D14 2.68675 0.00011 0.00000 -0.00260 -0.00260 2.68416 D15 -0.02516 0.00000 0.00000 -0.00019 -0.00019 -0.02535 D16 3.13350 0.00000 0.00000 -0.00010 -0.00010 3.13340 D17 -2.98628 0.00000 0.00000 0.00135 0.00135 -2.98493 D18 0.17237 0.00000 0.00000 0.00144 0.00144 0.17381 D19 -2.86382 0.00000 0.00000 0.00215 0.00215 -2.86167 D20 -0.79460 -0.00001 0.00000 0.00133 0.00133 -0.79327 D21 0.63826 -0.00011 0.00000 0.00439 0.00439 0.64265 D22 0.09395 0.00001 0.00000 0.00067 0.00067 0.09462 D23 2.16317 -0.00001 0.00000 -0.00015 -0.00015 2.16302 D24 -2.68715 -0.00011 0.00000 0.00291 0.00291 -2.68424 D25 0.02590 0.00000 0.00000 0.00010 0.00010 0.02600 D26 -3.12079 0.00000 0.00000 0.00011 0.00011 -3.12068 D27 -3.13349 0.00000 0.00000 0.00001 0.00001 -3.13348 D28 0.00300 0.00000 0.00000 0.00002 0.00002 0.00302 D29 -0.00003 0.00000 0.00000 0.00004 0.00004 0.00000 D30 3.13665 0.00000 0.00000 0.00004 0.00004 3.13670 D31 -3.13672 0.00000 0.00000 0.00003 0.00003 -3.13669 D32 -0.00003 0.00000 0.00000 0.00004 0.00004 0.00000 D33 -0.02591 0.00000 0.00000 -0.00009 -0.00009 -0.02600 D34 3.13347 0.00000 0.00000 0.00000 0.00000 3.13348 D35 3.12078 0.00000 0.00000 -0.00009 -0.00009 3.12068 D36 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D37 -0.88065 0.00005 0.00000 0.00090 0.00090 -0.87976 D38 1.02225 -0.00001 0.00000 -0.00058 -0.00058 1.02167 D39 -2.68014 0.00004 0.00000 -0.00133 -0.00133 -2.68147 D40 -1.34747 0.00003 0.00000 0.00065 0.00065 -1.34681 D41 -3.06316 0.00003 0.00000 0.00079 0.00079 -3.06236 D42 -1.16026 -0.00003 0.00000 -0.00068 -0.00068 -1.16094 D43 1.42054 0.00002 0.00000 -0.00144 -0.00144 1.41910 D44 2.75322 0.00001 0.00000 0.00055 0.00055 2.75377 D45 0.88063 -0.00005 0.00000 -0.00087 -0.00087 0.87976 D46 -1.02119 -0.00001 0.00000 -0.00059 -0.00059 -1.02178 D47 2.68001 -0.00004 0.00000 0.00144 0.00144 2.68146 D48 1.34750 -0.00003 0.00000 -0.00068 -0.00068 1.34682 D49 3.06316 -0.00002 0.00000 -0.00081 -0.00081 3.06236 D50 1.16134 0.00002 0.00000 -0.00053 -0.00053 1.16081 D51 -1.42064 -0.00001 0.00000 0.00151 0.00151 -1.41913 D52 -2.75315 -0.00001 0.00000 -0.00062 -0.00062 -2.75377 Item Value Threshold Converged? Maximum Force 0.000330 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.005572 0.001800 NO RMS Displacement 0.001270 0.001200 NO Predicted change in Energy= 2.328459D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.652917 -0.721952 -0.658225 2 6 0 -0.657423 0.737789 -0.640652 3 6 0 -1.802957 1.410744 -0.041784 4 6 0 -2.850133 0.711840 0.458948 5 6 0 -2.845663 -0.736035 0.441510 6 6 0 -1.794227 -1.416196 -0.075830 7 6 0 0.489081 -1.397472 -1.016221 8 6 0 0.480330 1.428785 -0.982211 9 1 0 -1.788582 2.500464 -0.028882 10 1 0 -3.716879 1.211845 0.890028 11 1 0 -3.709275 -1.251619 0.860355 12 1 0 -1.773122 -2.505802 -0.089173 13 1 0 0.609549 -2.452205 -0.796921 14 1 0 0.594307 2.478647 -0.737548 15 16 0 1.815411 0.003375 0.357200 16 8 0 1.431545 -0.014230 1.728294 17 8 0 3.128279 0.014099 -0.198594 18 1 0 1.177611 -1.065064 -1.787319 19 1 0 1.170894 1.119292 -1.760983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459854 0.000000 3 C 2.500197 1.457313 0.000000 4 C 2.851595 2.453115 1.354908 0.000000 5 C 2.453110 2.851601 2.435049 1.447986 0.000000 6 C 1.457308 2.500201 2.827159 2.435049 1.354909 7 C 1.374281 2.452522 3.753537 4.216120 3.699053 8 C 2.452526 1.374270 2.469439 3.699045 4.216118 9 H 3.474159 2.181928 1.089892 2.136363 3.437094 10 H 3.940117 3.453692 2.137974 1.089534 2.180463 11 H 3.453687 3.940123 3.396480 2.180464 1.089534 12 H 2.181925 3.474162 3.916946 3.437093 2.136363 13 H 2.146353 3.435943 4.616578 4.853636 4.051845 14 H 3.435942 2.146346 2.715029 4.051836 4.853633 15 S 2.765834 2.765860 3.902879 4.720125 4.720111 16 O 3.246741 3.246725 3.952940 4.524509 4.524525 17 O 3.879495 3.879521 5.127602 6.054801 6.054785 18 H 2.177938 2.816465 4.249742 4.942249 4.611147 19 H 2.816477 2.177942 3.447373 4.611157 4.942261 6 7 8 9 10 6 C 0.000000 7 C 2.469449 0.000000 8 C 3.753539 2.826475 0.000000 9 H 3.916946 4.621309 2.684268 0.000000 10 H 3.396480 5.304000 4.600968 2.494648 0.000000 11 H 2.137975 4.600978 5.303999 4.307892 2.463654 12 H 1.089892 2.684282 4.621313 5.006653 4.307891 13 H 2.715037 1.084005 3.887559 5.556065 5.915154 14 H 4.616576 3.887548 1.084002 2.486131 4.779134 15 S 3.902844 2.368082 2.368175 4.401509 5.687754 16 O 3.952971 3.214648 3.214644 4.447536 5.358378 17 O 5.127561 3.102647 3.102745 5.512381 7.033910 18 H 3.447363 1.085892 2.711767 4.960181 6.025657 19 H 4.249752 2.711760 1.085887 3.696798 5.561183 11 12 13 14 15 11 H 0.000000 12 H 2.494648 0.000000 13 H 4.779144 2.486142 0.000000 14 H 5.915150 5.556064 4.931233 0.000000 15 S 5.687735 4.401453 2.969170 2.969266 0.000000 16 O 5.358402 4.447584 3.605012 3.604966 1.423925 17 O 7.033887 5.512314 3.575563 3.575679 1.425708 18 H 5.561172 3.696789 1.796592 3.741677 2.479377 19 H 6.025669 4.960190 3.741673 1.796585 2.479390 16 17 18 19 16 O 0.000000 17 O 2.567608 0.000000 18 H 3.678080 2.737471 0.000000 19 H 3.678025 2.737493 2.184525 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 6 0 -0.656035 -0.729926 -0.645246 2 6 0 -0.656050 0.729929 -0.645257 3 6 0 -1.801665 1.413568 -0.058774 4 6 0 -2.852844 0.723970 0.446454 5 6 0 -2.852828 -0.724016 0.446457 6 6 0 -1.801631 -1.413591 -0.058766 7 6 0 0.485154 -1.413218 -0.990859 8 6 0 0.485097 1.413257 -0.990893 9 1 0 -1.783938 2.503316 -0.058932 10 1 0 -3.719599 1.231795 0.868276 11 1 0 -3.719573 -1.231859 0.868277 12 1 0 -1.783877 -2.503338 -0.058919 13 1 0 0.601527 -2.465598 -0.758438 14 1 0 0.601452 2.465635 -0.758462 15 16 0 1.810809 -0.000016 0.370504 16 8 0 1.421869 0.000076 1.740281 17 8 0 3.125731 -0.000025 -0.180517 18 1 0 1.177538 -1.092241 -1.763348 19 1 0 1.177540 1.092284 -1.763325 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052202 0.7011131 0.6546324 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7105575476 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3\TS\Exercise 3\Chelotropic\chelotropic_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000522 0.000132 0.000061 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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. SCF Done: E(RPM6) = 0.400173307776E-02 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 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 6 0.000018476 -0.000013786 -0.000008057 2 6 0.000011245 0.000011969 -0.000005940 3 6 -0.000005480 0.000000902 0.000005109 4 6 0.000002462 0.000006610 -0.000000729 5 6 0.000002940 -0.000006666 -0.000001017 6 6 -0.000005984 -0.000001251 0.000006023 7 6 -0.000029327 -0.000000889 -0.000012884 8 6 -0.000020505 0.000000809 -0.000010111 9 1 -0.000000122 0.000000165 -0.000000146 10 1 -0.000000187 0.000000076 -0.000000100 11 1 -0.000000249 -0.000000091 -0.000000133 12 1 -0.000000111 -0.000000130 -0.000000247 13 1 0.000001893 0.000001722 0.000001636 14 1 0.000001041 -0.000000099 0.000000562 15 16 0.000016158 0.000002957 0.000013753 16 8 -0.000000484 -0.000001488 0.000003172 17 8 0.000002918 -0.000000444 -0.000000061 18 1 0.000003104 0.000000640 0.000005625 19 1 0.000002213 -0.000001006 0.000003545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029327 RMS 0.000007537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015870 RMS 0.000003093 Search for a saddle point. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03843 0.00502 0.00579 0.00688 0.00825 Eigenvalues --- 0.00852 0.01052 0.01338 0.01501 0.01596 Eigenvalues --- 0.01730 0.01960 0.02156 0.02225 0.02303 Eigenvalues --- 0.02549 0.02864 0.03025 0.03201 0.03494 Eigenvalues --- 0.03580 0.04302 0.06496 0.07896 0.10202 Eigenvalues --- 0.10358 0.10914 0.11041 0.11056 0.11427 Eigenvalues --- 0.14744 0.14840 0.15964 0.22842 0.23471 Eigenvalues --- 0.25890 0.26180 0.26991 0.27106 0.27497 Eigenvalues --- 0.27973 0.30195 0.36740 0.38605 0.42250 Eigenvalues --- 0.49963 0.52592 0.57560 0.61606 0.64493 Eigenvalues --- 0.70833 Eigenvectors required to have negative eigenvalues: R14 R17 D11 D21 D14 1 -0.52819 -0.52321 -0.29808 0.29503 -0.24177 D24 R21 R22 A29 R3 1 0.23952 -0.11944 -0.11679 0.10946 0.08813 RFO step: Lambda0=1.404590981D-08 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006110 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75873 0.00001 0.00000 -0.00002 -0.00002 2.75870 R2 2.75391 0.00001 0.00000 -0.00001 -0.00001 2.75391 R3 2.59701 -0.00002 0.00000 0.00002 0.00002 2.59703 R4 2.75392 0.00000 0.00000 -0.00001 -0.00001 2.75391 R5 2.59699 -0.00001 0.00000 0.00003 0.00003 2.59703 R6 2.56041 0.00000 0.00000 0.00001 0.00001 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73630 0.00001 0.00000 0.00000 0.00000 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56041 0.00000 0.00000 0.00001 0.00001 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R14 4.47503 0.00001 0.00000 -0.00022 -0.00022 4.47481 R15 2.05204 0.00000 0.00000 0.00000 0.00000 2.05204 R16 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R17 4.47520 0.00001 0.00000 -0.00034 -0.00034 4.47486 R18 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R19 2.69083 0.00000 0.00000 0.00002 0.00002 2.69085 R20 2.69420 0.00000 0.00000 0.00002 0.00002 2.69421 R21 4.68534 0.00000 0.00000 -0.00008 -0.00008 4.68526 R22 4.68537 0.00000 0.00000 -0.00009 -0.00009 4.68527 A1 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A2 2.09117 0.00000 0.00000 -0.00003 -0.00003 2.09114 A3 2.11850 0.00000 0.00000 0.00001 0.00001 2.11851 A4 2.05908 0.00000 0.00000 0.00001 0.00001 2.05910 A5 2.09119 0.00000 0.00000 -0.00004 -0.00004 2.09115 A6 2.11850 0.00000 0.00000 0.00002 0.00002 2.11851 A7 2.11905 0.00000 0.00000 -0.00001 -0.00001 2.11904 A8 2.04452 0.00000 0.00000 0.00001 0.00001 2.04453 A9 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A10 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10476 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11905 0.00000 0.00000 -0.00001 -0.00001 2.11904 A17 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A18 2.11948 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.11521 0.00000 0.00000 -0.00001 -0.00001 2.11521 A20 1.59436 0.00000 0.00000 0.00005 0.00005 1.59441 A21 2.16688 0.00000 0.00000 0.00001 0.00001 2.16689 A22 1.97796 0.00000 0.00000 -0.00008 -0.00008 1.97787 A23 1.95093 0.00000 0.00000 -0.00001 -0.00001 1.95092 A24 2.11522 0.00000 0.00000 -0.00001 -0.00001 2.11521 A25 1.59432 0.00000 0.00000 0.00008 0.00008 1.59440 A26 2.16691 0.00000 0.00000 -0.00002 -0.00002 2.16690 A27 1.97797 0.00000 0.00000 -0.00008 -0.00008 1.97789 A28 1.95092 0.00000 0.00000 -0.00001 -0.00001 1.95092 A29 1.27895 0.00000 0.00000 0.00005 0.00005 1.27900 A30 1.98248 0.00000 0.00000 -0.00008 -0.00008 1.98240 A31 1.86932 0.00000 0.00000 0.00008 0.00008 1.86940 A32 1.18658 0.00000 0.00000 0.00004 0.00004 1.18662 A33 1.98238 0.00000 0.00000 0.00006 0.00006 1.98244 A34 1.86934 0.00000 0.00000 0.00007 0.00007 1.86940 A35 1.18657 0.00000 0.00000 0.00005 0.00005 1.18662 A36 2.24428 0.00000 0.00000 -0.00010 -0.00010 2.24418 A37 2.43131 0.00000 0.00000 -0.00007 -0.00007 2.43123 A38 2.43120 0.00000 0.00000 0.00008 0.00008 2.43128 A39 1.47358 0.00000 0.00000 0.00007 0.00007 1.47365 A40 1.47359 0.00000 0.00000 0.00007 0.00007 1.47366 A41 0.91240 0.00000 0.00000 0.00003 0.00003 0.91243 D1 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 2.96254 0.00000 0.00000 -0.00010 -0.00010 2.96244 D3 -2.96251 0.00000 0.00000 0.00007 0.00007 -2.96244 D4 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D5 0.02534 0.00000 0.00000 0.00000 0.00000 0.02534 D6 -3.13340 0.00000 0.00000 0.00000 0.00000 -3.13341 D7 2.98491 0.00000 0.00000 -0.00008 -0.00008 2.98482 D8 -0.17383 0.00000 0.00000 -0.00009 -0.00009 -0.17393 D9 2.86170 0.00000 0.00000 -0.00014 -0.00014 2.86157 D10 0.79329 0.00000 0.00000 -0.00007 -0.00007 0.79323 D11 -0.64275 0.00001 0.00000 -0.00017 -0.00017 -0.64292 D12 -0.09458 0.00000 0.00000 -0.00005 -0.00005 -0.09463 D13 -2.16299 0.00000 0.00000 0.00002 0.00002 -2.16297 D14 2.68416 0.00001 0.00000 -0.00008 -0.00008 2.68407 D15 -0.02535 0.00000 0.00000 0.00001 0.00001 -0.02534 D16 3.13340 0.00000 0.00000 0.00001 0.00001 3.13341 D17 -2.98493 0.00000 0.00000 0.00011 0.00011 -2.98483 D18 0.17381 0.00000 0.00000 0.00011 0.00011 0.17392 D19 -2.86167 0.00000 0.00000 0.00011 0.00011 -2.86156 D20 -0.79327 0.00000 0.00000 0.00006 0.00006 -0.79322 D21 0.64265 0.00000 0.00000 0.00025 0.00025 0.64290 D22 0.09462 0.00000 0.00000 0.00001 0.00001 0.09463 D23 2.16302 0.00000 0.00000 -0.00004 -0.00004 2.16298 D24 -2.68424 0.00000 0.00000 0.00015 0.00015 -2.68409 D25 0.02600 0.00000 0.00000 0.00000 0.00000 0.02600 D26 -3.12068 0.00000 0.00000 0.00000 0.00000 -3.12068 D27 -3.13348 0.00000 0.00000 -0.00001 -0.00001 -3.13349 D28 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.13670 0.00000 0.00000 0.00000 0.00000 3.13670 D31 -3.13669 0.00000 0.00000 -0.00001 -0.00001 -3.13670 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -0.02600 0.00000 0.00000 0.00000 0.00000 -0.02600 D34 3.13348 0.00000 0.00000 0.00001 0.00001 3.13349 D35 3.12068 0.00000 0.00000 0.00000 0.00000 3.12068 D36 -0.00302 0.00000 0.00000 0.00001 0.00001 -0.00302 D37 -0.87976 0.00000 0.00000 0.00003 0.00003 -0.87973 D38 1.02167 0.00000 0.00000 0.00012 0.00012 1.02179 D39 -2.68147 0.00000 0.00000 -0.00004 -0.00004 -2.68151 D40 -1.34681 0.00000 0.00000 0.00002 0.00002 -1.34679 D41 -3.06236 0.00000 0.00000 0.00004 0.00004 -3.06233 D42 -1.16094 0.00000 0.00000 0.00013 0.00013 -1.16081 D43 1.41910 0.00000 0.00000 -0.00003 -0.00003 1.41907 D44 2.75377 0.00000 0.00000 0.00003 0.00003 2.75379 D45 0.87976 0.00000 0.00000 -0.00003 -0.00003 0.87973 D46 -1.02178 0.00000 0.00000 0.00005 0.00005 -1.02173 D47 2.68146 0.00000 0.00000 0.00005 0.00005 2.68151 D48 1.34682 0.00000 0.00000 -0.00002 -0.00002 1.34680 D49 3.06236 0.00000 0.00000 -0.00003 -0.00003 3.06233 D50 1.16081 0.00000 0.00000 0.00005 0.00005 1.16087 D51 -1.41913 0.00000 0.00000 0.00005 0.00005 -1.41908 D52 -2.75377 0.00000 0.00000 -0.00002 -0.00002 -2.75379 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000271 0.001800 YES RMS Displacement 0.000061 0.001200 YES Predicted change in Energy= 4.644775D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4599 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.084 -DE/DX = 0.0 ! ! R14 R(7,15) 2.3681 -DE/DX = 0.0 ! ! R15 R(7,18) 1.0859 -DE/DX = 0.0 ! ! R16 R(8,14) 1.084 -DE/DX = 0.0 ! ! R17 R(8,15) 2.3682 -DE/DX = 0.0 ! ! R18 R(8,19) 1.0859 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4239 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4257 -DE/DX = 0.0 ! ! R21 R(15,18) 2.4794 -DE/DX = 0.0 ! ! R22 R(15,19) 2.4794 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9774 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8154 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3813 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9768 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8165 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3808 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4126 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1423 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4376 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5943 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6236 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7815 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5941 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7816 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6237 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4125 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1425 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4375 -DE/DX = 0.0 ! ! A19 A(1,7,13) 121.1928 -DE/DX = 0.0 ! ! A20 A(1,7,15) 91.3503 -DE/DX = 0.0 ! ! A21 A(1,7,18) 124.1533 -DE/DX = 0.0 ! ! A22 A(13,7,15) 113.3286 -DE/DX = 0.0 ! ! A23 A(13,7,18) 111.7798 -DE/DX = 0.0 ! ! A24 A(2,8,14) 121.1933 -DE/DX = 0.0 ! ! A25 A(2,8,15) 91.3479 -DE/DX = 0.0 ! ! A26 A(2,8,19) 124.1551 -DE/DX = 0.0 ! ! A27 A(14,8,15) 113.3293 -DE/DX = 0.0 ! ! A28 A(14,8,19) 111.7797 -DE/DX = 0.0 ! ! A29 A(7,15,8) 73.2784 -DE/DX = 0.0 ! ! A30 A(7,15,16) 113.5875 -DE/DX = 0.0 ! ! A31 A(7,15,17) 107.1043 -DE/DX = 0.0 ! ! A32 A(7,15,19) 67.9862 -DE/DX = 0.0 ! ! A33 A(8,15,16) 113.5822 -DE/DX = 0.0 ! ! A34 A(8,15,17) 107.1051 -DE/DX = 0.0 ! ! A35 A(8,15,18) 67.9852 -DE/DX = 0.0 ! ! A36 A(16,15,17) 128.5878 -DE/DX = 0.0 ! ! A37 A(16,15,18) 139.3036 -DE/DX = 0.0 ! ! A38 A(16,15,19) 139.2975 -DE/DX = 0.0 ! ! A39 A(17,15,18) 84.4299 -DE/DX = 0.0 ! ! A40 A(17,15,19) 84.4304 -DE/DX = 0.0 ! ! A41 A(18,15,19) 52.2764 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0004 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 169.7409 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -169.7395 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.001 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.4518 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.5308 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 171.0227 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -9.9599 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 163.9635 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) 45.4523 -DE/DX = 0.0 ! ! D11 D(2,1,7,18) -36.8268 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -5.4189 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) -123.9301 -DE/DX = 0.0 ! ! D14 D(6,1,7,18) 153.7908 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -1.4524 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) 179.5304 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) -171.024 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) 9.9587 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -163.9616 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) -45.4512 -DE/DX = 0.0 ! ! D21 D(1,2,8,19) 36.8214 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 5.4214 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) 123.9318 -DE/DX = 0.0 ! ! D24 D(3,2,8,19) -153.7956 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 1.4897 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) -178.8019 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) -179.5352 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) 0.1731 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0002 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 179.7194 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) -179.7191 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0002 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -1.4898 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) 179.535 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) 178.8019 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) -0.1733 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) -50.4063 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) 58.5373 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) -153.6371 -DE/DX = 0.0 ! ! D40 D(1,7,15,19) -77.1666 -DE/DX = 0.0 ! ! D41 D(13,7,15,8) -175.4605 -DE/DX = 0.0 ! ! D42 D(13,7,15,16) -66.5169 -DE/DX = 0.0 ! ! D43 D(13,7,15,17) 81.3086 -DE/DX = 0.0 ! ! D44 D(13,7,15,19) 157.7791 -DE/DX = 0.0 ! ! D45 D(2,8,15,7) 50.4064 -DE/DX = 0.0 ! ! D46 D(2,8,15,16) -58.544 -DE/DX = 0.0 ! ! D47 D(2,8,15,17) 153.6363 -DE/DX = 0.0 ! ! D48 D(2,8,15,18) 77.1671 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 175.46 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) 66.5097 -DE/DX = 0.0 ! ! D51 D(14,8,15,17) -81.3101 -DE/DX = 0.0 ! ! D52 D(14,8,15,18) -157.7792 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.652917 -0.721952 -0.658225 2 6 0 -0.657423 0.737789 -0.640652 3 6 0 -1.802957 1.410744 -0.041784 4 6 0 -2.850133 0.711840 0.458948 5 6 0 -2.845663 -0.736035 0.441510 6 6 0 -1.794227 -1.416196 -0.075830 7 6 0 0.489081 -1.397472 -1.016221 8 6 0 0.480330 1.428785 -0.982211 9 1 0 -1.788582 2.500464 -0.028882 10 1 0 -3.716879 1.211845 0.890028 11 1 0 -3.709275 -1.251619 0.860355 12 1 0 -1.773122 -2.505802 -0.089173 13 1 0 0.609549 -2.452205 -0.796921 14 1 0 0.594307 2.478647 -0.737548 15 16 0 1.815411 0.003375 0.357200 16 8 0 1.431545 -0.014230 1.728294 17 8 0 3.128279 0.014099 -0.198594 18 1 0 1.177611 -1.065064 -1.787319 19 1 0 1.170894 1.119292 -1.760983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459854 0.000000 3 C 2.500197 1.457313 0.000000 4 C 2.851595 2.453115 1.354908 0.000000 5 C 2.453110 2.851601 2.435049 1.447986 0.000000 6 C 1.457308 2.500201 2.827159 2.435049 1.354909 7 C 1.374281 2.452522 3.753537 4.216120 3.699053 8 C 2.452526 1.374270 2.469439 3.699045 4.216118 9 H 3.474159 2.181928 1.089892 2.136363 3.437094 10 H 3.940117 3.453692 2.137974 1.089534 2.180463 11 H 3.453687 3.940123 3.396480 2.180464 1.089534 12 H 2.181925 3.474162 3.916946 3.437093 2.136363 13 H 2.146353 3.435943 4.616578 4.853636 4.051845 14 H 3.435942 2.146346 2.715029 4.051836 4.853633 15 S 2.765834 2.765860 3.902879 4.720125 4.720111 16 O 3.246741 3.246725 3.952940 4.524509 4.524525 17 O 3.879495 3.879521 5.127602 6.054801 6.054785 18 H 2.177938 2.816465 4.249742 4.942249 4.611147 19 H 2.816477 2.177942 3.447373 4.611157 4.942261 6 7 8 9 10 6 C 0.000000 7 C 2.469449 0.000000 8 C 3.753539 2.826475 0.000000 9 H 3.916946 4.621309 2.684268 0.000000 10 H 3.396480 5.304000 4.600968 2.494648 0.000000 11 H 2.137975 4.600978 5.303999 4.307892 2.463654 12 H 1.089892 2.684282 4.621313 5.006653 4.307891 13 H 2.715037 1.084005 3.887559 5.556065 5.915154 14 H 4.616576 3.887548 1.084002 2.486131 4.779134 15 S 3.902844 2.368082 2.368175 4.401509 5.687754 16 O 3.952971 3.214648 3.214644 4.447536 5.358378 17 O 5.127561 3.102647 3.102745 5.512381 7.033910 18 H 3.447363 1.085892 2.711767 4.960181 6.025657 19 H 4.249752 2.711760 1.085887 3.696798 5.561183 11 12 13 14 15 11 H 0.000000 12 H 2.494648 0.000000 13 H 4.779144 2.486142 0.000000 14 H 5.915150 5.556064 4.931233 0.000000 15 S 5.687735 4.401453 2.969170 2.969266 0.000000 16 O 5.358402 4.447584 3.605012 3.604966 1.423925 17 O 7.033887 5.512314 3.575563 3.575679 1.425708 18 H 5.561172 3.696789 1.796592 3.741677 2.479377 19 H 6.025669 4.960190 3.741673 1.796585 2.479390 16 17 18 19 16 O 0.000000 17 O 2.567608 0.000000 18 H 3.678080 2.737471 0.000000 19 H 3.678025 2.737493 2.184525 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 6 0 -0.656035 -0.729926 -0.645246 2 6 0 -0.656050 0.729929 -0.645257 3 6 0 -1.801665 1.413568 -0.058774 4 6 0 -2.852844 0.723970 0.446454 5 6 0 -2.852828 -0.724016 0.446457 6 6 0 -1.801631 -1.413591 -0.058766 7 6 0 0.485154 -1.413218 -0.990859 8 6 0 0.485097 1.413257 -0.990893 9 1 0 -1.783938 2.503316 -0.058932 10 1 0 -3.719599 1.231795 0.868276 11 1 0 -3.719573 -1.231859 0.868277 12 1 0 -1.783877 -2.503338 -0.058919 13 1 0 0.601527 -2.465598 -0.758438 14 1 0 0.601452 2.465635 -0.758462 15 16 0 1.810809 -0.000016 0.370504 16 8 0 1.421869 0.000076 1.740281 17 8 0 3.125731 -0.000025 -0.180517 18 1 0 1.177538 -1.092241 -1.763348 19 1 0 1.177540 1.092284 -1.763325 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052202 0.7011131 0.6546324 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91015 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53718 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43165 Alpha occ. eigenvalues -- -0.41521 -0.39891 -0.32945 -0.32942 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04673 Alpha virt. eigenvalues -- 0.08205 0.10205 0.13077 0.13406 0.14855 Alpha virt. eigenvalues -- 0.15965 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20192 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28955 0.29296 Alpha virt. eigenvalues -- 0.30124 0.30214 0.33744 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 1 1 C 1S 0.06066 0.41302 -0.05960 -0.25027 -0.30074 2 1PX 0.02542 -0.02946 0.00346 -0.18556 0.00026 3 1PY 0.01003 0.06034 -0.00581 -0.02707 0.20439 4 1PZ 0.00349 0.03334 0.00417 0.06584 -0.01897 5 2 C 1S 0.06066 0.41302 -0.05959 -0.25028 0.30073 6 1PX 0.02542 -0.02946 0.00346 -0.18556 -0.00027 7 1PY -0.01003 -0.06034 0.00581 0.02706 0.20439 8 1PZ 0.00349 0.03334 0.00417 0.06584 0.01897 9 3 C 1S 0.01806 0.32674 -0.04901 0.17463 0.38234 10 1PX 0.00965 0.01727 0.00023 -0.15220 0.03734 11 1PY -0.00713 -0.11650 0.01664 -0.06355 -0.00331 12 1PZ -0.00276 -0.00814 0.00171 0.06943 -0.01755 13 4 C 1S 0.00847 0.29618 -0.04783 0.38777 0.17280 14 1PX 0.00569 0.09897 -0.01417 0.03797 0.07633 15 1PY -0.00161 -0.04477 0.00723 -0.06444 0.11990 16 1PZ -0.00227 -0.04783 0.00738 -0.01980 -0.03667 17 5 C 1S 0.00847 0.29618 -0.04783 0.38777 -0.17279 18 1PX 0.00569 0.09897 -0.01417 0.03797 -0.07633 19 1PY 0.00161 0.04477 -0.00723 0.06444 0.11990 20 1PZ -0.00227 -0.04783 0.00738 -0.01980 0.03667 21 6 C 1S 0.01806 0.32674 -0.04901 0.17463 -0.38234 22 1PX 0.00965 0.01726 0.00023 -0.15220 -0.03734 23 1PY 0.00713 0.11650 -0.01664 0.06354 -0.00331 24 1PZ -0.00276 -0.00814 0.00171 0.06943 0.01755 25 7 C 1S 0.06748 0.19935 -0.05041 -0.31641 -0.30272 26 1PX 0.00850 -0.08852 -0.00021 0.05478 0.09979 27 1PY 0.02723 0.06519 -0.01343 -0.07968 0.00184 28 1PZ 0.01848 0.02934 0.00667 -0.00869 -0.03428 29 8 C 1S 0.06747 0.19935 -0.05041 -0.31641 0.30272 30 1PX 0.00850 -0.08852 -0.00021 0.05478 -0.09979 31 1PY -0.02723 -0.06519 0.01343 0.07968 0.00183 32 1PZ 0.01848 0.02935 0.00667 -0.00870 0.03428 33 9 H 1S 0.00608 0.09960 -0.01538 0.04584 0.17473 34 10 H 1S 0.00150 0.08382 -0.01417 0.14412 0.06974 35 11 H 1S 0.00150 0.08382 -0.01417 0.14412 -0.06974 36 12 H 1S 0.00608 0.09960 -0.01539 0.04584 -0.17473 37 13 H 1S 0.02308 0.06507 -0.01686 -0.10629 -0.14077 38 14 H 1S 0.02307 0.06507 -0.01686 -0.10629 0.14077 39 15 S 1S 0.63389 -0.02777 -0.00743 -0.02250 0.00000 40 1PX 0.15142 -0.12076 -0.30234 0.09624 0.00001 41 1PY 0.00001 0.00000 0.00002 0.00000 0.04853 42 1PZ 0.14320 0.00141 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35 11 H 1S 0.84977 36 12 H 1S 0.84451 37 13 H 1S 0.83412 38 14 H 1S 0.83412 39 15 S 1S 1.80187 40 1PX 0.81613 41 1PY 0.75529 42 1PZ 0.80754 43 1D 0 0.10736 44 1D+1 0.20232 45 1D-1 0.05505 46 1D+2 0.06771 47 1D-2 0.04650 48 16 O 1S 1.87480 49 1PX 1.66808 50 1PY 1.63613 51 1PZ 1.46485 52 17 O 1S 1.87419 53 1PX 1.51522 54 1PY 1.64437 55 1PZ 1.63906 56 18 H 1S 0.82430 57 19 H 1S 0.82430 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948795 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948769 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172176 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125508 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125512 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172171 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 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15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.824297 Mulliken charges: 1 1 C 0.051205 2 C 0.051231 3 C -0.172176 4 C -0.125508 5 C -0.125512 6 C -0.172171 7 C -0.412596 8 C -0.412610 9 H 0.155487 10 H 0.150227 11 H 0.150227 12 H 0.155486 13 H 0.165881 14 H 0.165883 15 S 1.340236 16 O -0.643866 17 O -0.672833 18 H 0.175704 19 H 0.175703 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051205 2 C 0.051231 3 C -0.016689 4 C 0.024719 5 C 0.024715 6 C -0.016685 7 C -0.071010 8 C -0.071023 15 S 1.340236 16 O -0.643866 17 O -0.672833 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2226 Y= -0.0003 Z= -1.9528 Tot= 3.7681 N-N= 3.377105575476D+02 E-N=-6.035200953026D+02 KE=-3.434122760936D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179091 -0.911276 2 O -1.109517 -1.101019 3 O -1.091795 -0.871279 4 O -1.031672 -1.024892 5 O -0.997333 -1.002864 6 O -0.910146 -0.910249 7 O -0.858967 -0.859474 8 O -0.782180 -0.777059 9 O -0.736731 -0.735604 10 O -0.731248 -0.607858 11 O -0.640870 -0.624416 12 O -0.619890 -0.575839 13 O -0.601199 -0.606870 14 O -0.554949 -0.472066 15 O -0.552545 -0.403008 16 O -0.541593 -0.426822 17 O -0.537175 -0.519992 18 O -0.532715 -0.426741 19 O -0.521922 -0.533824 20 O -0.512251 -0.481293 21 O -0.481917 -0.442144 22 O -0.466789 -0.448289 23 O -0.443617 -0.438849 24 O -0.435136 -0.269253 25 O -0.431654 -0.268673 26 O -0.415212 -0.381831 27 O -0.398907 -0.404885 28 O -0.329452 -0.291480 29 O -0.329424 -0.352766 30 V -0.054837 -0.293527 31 V -0.015581 -0.176805 32 V 0.016254 -0.263517 33 V 0.027782 -0.230603 34 V 0.046731 -0.097471 35 V 0.082052 -0.238587 36 V 0.102050 -0.037319 37 V 0.130766 -0.214237 38 V 0.134063 -0.206936 39 V 0.148554 -0.229275 40 V 0.159653 -0.195996 41 V 0.169939 -0.217920 42 V 0.175802 -0.197582 43 V 0.183567 -0.207582 44 V 0.196619 -0.235349 45 V 0.197517 -0.222737 46 V 0.201916 -0.240598 47 V 0.204241 -0.244149 48 V 0.208172 -0.268418 49 V 0.213879 -0.230397 50 V 0.215100 -0.230320 51 V 0.215317 -0.232409 52 V 0.220598 -0.224955 53 V 0.289551 -0.077357 54 V 0.292960 -0.123734 55 V 0.301241 -0.085618 56 V 0.302136 -0.106760 57 V 0.337439 -0.036242 Total kinetic energy from orbitals=-3.434122760936D+01 1|1| IMPERIAL COLLEGE-CHWS-276|FTS|RPM6|ZDO|C8H8O2S1|DT2315|14-Dec-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint inte gral=grid=ultrafine pop=full||Title Card Required||0,1|C,-0.6529173408 ,-0.7219524286,-0.6582254754|C,-0.6574226548,0.7377892774,-0.640652090 6|C,-1.8029574236,1.4107437761,-0.0417844469|C,-2.8501326169,0.7118396 133,0.4589482537|C,-2.8456631393,-0.7360345512,0.4415096856|C,-1.79422 69305,-1.4161964775,-0.0758299784|C,0.4890806425,-1.397472025,-1.01622 10775|C,0.4803301049,1.4287846116,-0.9822107002|H,-1.7885821244,2.5004 643197,-0.0288817619|H,-3.7168791685,1.2118445337,0.8900283814|H,-3.70 92748962,-1.251618661,0.8603550977|H,-1.7731215539,-2.5058021914,-0.08 91732675|H,0.6095493746,-2.4522051633,-0.7969211011|H,0.594307316,2.47 86469035,-0.7375484143|S,1.8154114579,0.0033751482,0.3571997953|O,1.43 15449134,-0.0142300826,1.7282939166|O,3.1282793655,0.0140992398,-0.198 5943239|H,1.1776112922,-1.0650638155,-1.7873191167|H,1.1708943819,1.11 92919728,-1.7609833759||Version=EM64W-G09RevD.01|State=1-A|HF=0.004001 7|RMSD=3.347e-009|RMSF=7.537e-006|Dipole=-1.2706879,0.0051826,-0.76357 65|PG=C01 [X(C8H8O2S1)]||@ WE LOSE BECAUSE WE WIN GAMBLERS, RECOLLECTING WHICH, TOSS THEIR DICE AGAIN.... EMILY DICKINSON BOLTS OF MELODY NO. 533 Job cpu time: 0 days 0 hours 0 minutes 47.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 16:56:42 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=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=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Y3\TS\Exercise 3\Chelotropic\chelotropic_TS_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6529173408,-0.7219524286,-0.6582254754 C,0,-0.6574226548,0.7377892774,-0.6406520906 C,0,-1.8029574236,1.4107437761,-0.0417844469 C,0,-2.8501326169,0.7118396133,0.4589482537 C,0,-2.8456631393,-0.7360345512,0.4415096856 C,0,-1.7942269305,-1.4161964775,-0.0758299784 C,0,0.4890806425,-1.397472025,-1.0162210775 C,0,0.4803301049,1.4287846116,-0.9822107002 H,0,-1.7885821244,2.5004643197,-0.0288817619 H,0,-3.7168791685,1.2118445337,0.8900283814 H,0,-3.7092748962,-1.251618661,0.8603550977 H,0,-1.7731215539,-2.5058021914,-0.0891732675 H,0,0.6095493746,-2.4522051633,-0.7969211011 H,0,0.594307316,2.4786469035,-0.7375484143 S,0,1.8154114579,0.0033751482,0.3571997953 O,0,1.4315449134,-0.0142300826,1.7282939166 O,0,3.1282793655,0.0140992398,-0.1985943239 H,0,1.1776112922,-1.0650638155,-1.7873191167 H,0,1.1708943819,1.1192919728,-1.7609833759 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4599 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4573 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3743 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3743 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3549 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.448 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0899 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.084 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.3681 calculate D2E/DX2 analytically ! ! R15 R(7,18) 1.0859 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.084 calculate D2E/DX2 analytically ! ! R17 R(8,15) 2.3682 calculate D2E/DX2 analytically ! ! R18 R(8,19) 1.0859 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4239 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4257 calculate D2E/DX2 analytically ! ! R21 R(15,18) 2.4794 calculate D2E/DX2 analytically ! ! R22 R(15,19) 2.4794 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9774 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.8154 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3813 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9768 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.8165 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.3808 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4126 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 117.1423 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.4376 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.5943 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.6236 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.7815 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5941 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.7816 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.6237 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.4125 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 117.1425 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.4375 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 121.1928 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 91.3503 calculate D2E/DX2 analytically ! ! A21 A(1,7,18) 124.1533 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 113.3286 calculate D2E/DX2 analytically ! ! A23 A(13,7,18) 111.7798 calculate D2E/DX2 analytically ! ! A24 A(2,8,14) 121.1933 calculate D2E/DX2 analytically ! ! A25 A(2,8,15) 91.3479 calculate D2E/DX2 analytically ! ! A26 A(2,8,19) 124.1551 calculate D2E/DX2 analytically ! ! A27 A(14,8,15) 113.3293 calculate D2E/DX2 analytically ! ! A28 A(14,8,19) 111.7797 calculate D2E/DX2 analytically ! ! A29 A(7,15,8) 73.2784 calculate D2E/DX2 analytically ! ! A30 A(7,15,16) 113.5875 calculate D2E/DX2 analytically ! ! A31 A(7,15,17) 107.1043 calculate D2E/DX2 analytically ! ! A32 A(7,15,19) 67.9862 calculate D2E/DX2 analytically ! ! A33 A(8,15,16) 113.5822 calculate D2E/DX2 analytically ! ! A34 A(8,15,17) 107.1051 calculate D2E/DX2 analytically ! ! A35 A(8,15,18) 67.9852 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 128.5878 calculate D2E/DX2 analytically ! ! A37 A(16,15,18) 139.3036 calculate D2E/DX2 analytically ! ! A38 A(16,15,19) 139.2975 calculate D2E/DX2 analytically ! ! A39 A(17,15,18) 84.4299 calculate D2E/DX2 analytically ! ! A40 A(17,15,19) 84.4304 calculate D2E/DX2 analytically ! ! A41 A(18,15,19) 52.2764 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0004 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 169.7409 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -169.7395 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.001 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.4518 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.5308 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 171.0227 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -9.9599 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 163.9635 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) 45.4523 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,18) -36.8268 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -5.4189 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) -123.9301 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,18) 153.7908 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) -1.4524 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) 179.5304 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) -171.024 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) 9.9587 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -163.9616 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) -45.4512 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,19) 36.8214 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 5.4214 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) 123.9318 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,19) -153.7956 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 1.4897 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) -178.8019 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) -179.5352 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) 0.1731 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0002 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 179.7194 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) -179.7191 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.0002 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -1.4898 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) 179.535 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) 178.8019 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) -0.1733 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) -50.4063 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,16) 58.5373 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,17) -153.6371 calculate D2E/DX2 analytically ! ! D40 D(1,7,15,19) -77.1666 calculate D2E/DX2 analytically ! ! D41 D(13,7,15,8) -175.4605 calculate D2E/DX2 analytically ! ! D42 D(13,7,15,16) -66.5169 calculate D2E/DX2 analytically ! ! D43 D(13,7,15,17) 81.3086 calculate D2E/DX2 analytically ! ! D44 D(13,7,15,19) 157.7791 calculate D2E/DX2 analytically ! ! D45 D(2,8,15,7) 50.4064 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,16) -58.544 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,17) 153.6363 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,18) 77.1671 calculate D2E/DX2 analytically ! ! D49 D(14,8,15,7) 175.46 calculate D2E/DX2 analytically ! ! D50 D(14,8,15,16) 66.5097 calculate D2E/DX2 analytically ! ! D51 D(14,8,15,17) -81.3101 calculate D2E/DX2 analytically ! ! D52 D(14,8,15,18) -157.7792 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.652917 -0.721952 -0.658225 2 6 0 -0.657423 0.737789 -0.640652 3 6 0 -1.802957 1.410744 -0.041784 4 6 0 -2.850133 0.711840 0.458948 5 6 0 -2.845663 -0.736035 0.441510 6 6 0 -1.794227 -1.416196 -0.075830 7 6 0 0.489081 -1.397472 -1.016221 8 6 0 0.480330 1.428785 -0.982211 9 1 0 -1.788582 2.500464 -0.028882 10 1 0 -3.716879 1.211845 0.890028 11 1 0 -3.709275 -1.251619 0.860355 12 1 0 -1.773122 -2.505802 -0.089173 13 1 0 0.609549 -2.452205 -0.796921 14 1 0 0.594307 2.478647 -0.737548 15 16 0 1.815411 0.003375 0.357200 16 8 0 1.431545 -0.014230 1.728294 17 8 0 3.128279 0.014099 -0.198594 18 1 0 1.177611 -1.065064 -1.787319 19 1 0 1.170894 1.119292 -1.760983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459854 0.000000 3 C 2.500197 1.457313 0.000000 4 C 2.851595 2.453115 1.354908 0.000000 5 C 2.453110 2.851601 2.435049 1.447986 0.000000 6 C 1.457308 2.500201 2.827159 2.435049 1.354909 7 C 1.374281 2.452522 3.753537 4.216120 3.699053 8 C 2.452526 1.374270 2.469439 3.699045 4.216118 9 H 3.474159 2.181928 1.089892 2.136363 3.437094 10 H 3.940117 3.453692 2.137974 1.089534 2.180463 11 H 3.453687 3.940123 3.396480 2.180464 1.089534 12 H 2.181925 3.474162 3.916946 3.437093 2.136363 13 H 2.146353 3.435943 4.616578 4.853636 4.051845 14 H 3.435942 2.146346 2.715029 4.051836 4.853633 15 S 2.765834 2.765860 3.902879 4.720125 4.720111 16 O 3.246741 3.246725 3.952940 4.524509 4.524525 17 O 3.879495 3.879521 5.127602 6.054801 6.054785 18 H 2.177938 2.816465 4.249742 4.942249 4.611147 19 H 2.816477 2.177942 3.447373 4.611157 4.942261 6 7 8 9 10 6 C 0.000000 7 C 2.469449 0.000000 8 C 3.753539 2.826475 0.000000 9 H 3.916946 4.621309 2.684268 0.000000 10 H 3.396480 5.304000 4.600968 2.494648 0.000000 11 H 2.137975 4.600978 5.303999 4.307892 2.463654 12 H 1.089892 2.684282 4.621313 5.006653 4.307891 13 H 2.715037 1.084005 3.887559 5.556065 5.915154 14 H 4.616576 3.887548 1.084002 2.486131 4.779134 15 S 3.902844 2.368082 2.368175 4.401509 5.687754 16 O 3.952971 3.214648 3.214644 4.447536 5.358378 17 O 5.127561 3.102647 3.102745 5.512381 7.033910 18 H 3.447363 1.085892 2.711767 4.960181 6.025657 19 H 4.249752 2.711760 1.085887 3.696798 5.561183 11 12 13 14 15 11 H 0.000000 12 H 2.494648 0.000000 13 H 4.779144 2.486142 0.000000 14 H 5.915150 5.556064 4.931233 0.000000 15 S 5.687735 4.401453 2.969170 2.969266 0.000000 16 O 5.358402 4.447584 3.605012 3.604966 1.423925 17 O 7.033887 5.512314 3.575563 3.575679 1.425708 18 H 5.561172 3.696789 1.796592 3.741677 2.479377 19 H 6.025669 4.960190 3.741673 1.796585 2.479390 16 17 18 19 16 O 0.000000 17 O 2.567608 0.000000 18 H 3.678080 2.737471 0.000000 19 H 3.678025 2.737493 2.184525 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 6 0 -0.656035 -0.729926 -0.645246 2 6 0 -0.656050 0.729929 -0.645257 3 6 0 -1.801665 1.413568 -0.058774 4 6 0 -2.852844 0.723970 0.446454 5 6 0 -2.852828 -0.724016 0.446457 6 6 0 -1.801631 -1.413591 -0.058766 7 6 0 0.485154 -1.413218 -0.990859 8 6 0 0.485097 1.413257 -0.990893 9 1 0 -1.783938 2.503316 -0.058932 10 1 0 -3.719599 1.231795 0.868276 11 1 0 -3.719573 -1.231859 0.868277 12 1 0 -1.783877 -2.503338 -0.058919 13 1 0 0.601527 -2.465598 -0.758438 14 1 0 0.601452 2.465635 -0.758462 15 16 0 1.810809 -0.000016 0.370504 16 8 0 1.421869 0.000076 1.740281 17 8 0 3.125731 -0.000025 -0.180517 18 1 0 1.177538 -1.092241 -1.763348 19 1 0 1.177540 1.092284 -1.763325 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052202 0.7011131 0.6546324 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.239726286037 -1.379359551605 -1.219339111482 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.239754673631 1.379365523179 -1.219359001699 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -3.404654327947 2.671256539262 -0.111066524987 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -5.391092936500 1.368105296177 0.843676473528 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -5.391063228702 -1.368191831352 0.843680990883 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -3.404588892364 -2.671299205144 -0.111052268398 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 25 - 28 0.916807344101 -2.670594327237 -1.872451872985 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 29 - 32 0.916700242835 2.670668984377 -1.872517150716 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 33 - 33 -3.371153338095 4.730580930843 -0.111365719225 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 -7.029023563075 2.327754665967 1.640804055706 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 35 - 35 -7.028973473591 -2.327875992942 1.640806636829 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -3.371038171163 -4.730622875758 -0.111340126965 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 1.136720579922 -4.659305677990 -1.433240680286 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 1.136580035303 4.659374310958 -1.433285992504 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 3.421932630938 -0.000029323160 0.700151303646 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 2.686943273789 0.000143732287 3.288654347958 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 5.906775382704 -0.000047069338 -0.341127215135 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 2.225224474287 -2.064035895182 -3.332244652422 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 2.225228658924 2.064117835129 -3.332200646909 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7105575476 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3\TS\Exercise 3\Chelotropic\chelotropic_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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. SCF Done: E(RPM6) = 0.400173307906E-02 A.U. after 2 cycles NFock= 1 Conv=0.23D-09 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.33D-01 Max=5.87D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=1.03D+00 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.81D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=8.44D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.39D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.83D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.08D-04 Max=8.99D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.58D-05 Max=2.79D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.89D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.86D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=1.30D-07 Max=1.28D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=3.09D-08 Max=3.41D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=5.00D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 109.97 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91015 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53718 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43165 Alpha occ. eigenvalues -- -0.41521 -0.39891 -0.32945 -0.32942 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04673 Alpha virt. eigenvalues -- 0.08205 0.10205 0.13077 0.13406 0.14855 Alpha virt. eigenvalues -- 0.15965 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20192 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28955 0.29296 Alpha virt. eigenvalues -- 0.30124 0.30214 0.33744 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 1 1 C 1S 0.06066 0.41302 -0.05960 -0.25027 -0.30074 2 1PX 0.02542 -0.02946 0.00346 -0.18556 0.00026 3 1PY 0.01003 0.06034 -0.00581 -0.02707 0.20439 4 1PZ 0.00349 0.03334 0.00417 0.06584 -0.01897 5 2 C 1S 0.06066 0.41302 -0.05959 -0.25028 0.30073 6 1PX 0.02542 -0.02946 0.00346 -0.18556 -0.00027 7 1PY -0.01003 -0.06034 0.00581 0.02706 0.20439 8 1PZ 0.00349 0.03334 0.00417 0.06584 0.01897 9 3 C 1S 0.01806 0.32674 -0.04901 0.17463 0.38234 10 1PX 0.00965 0.01727 0.00023 -0.15220 0.03734 11 1PY -0.00713 -0.11650 0.01664 -0.06355 -0.00331 12 1PZ -0.00276 -0.00814 0.00171 0.06943 -0.01755 13 4 C 1S 0.00847 0.29618 -0.04783 0.38777 0.17280 14 1PX 0.00569 0.09897 -0.01417 0.03797 0.07633 15 1PY -0.00161 -0.04477 0.00723 -0.06444 0.11990 16 1PZ -0.00227 -0.04783 0.00738 -0.01980 -0.03667 17 5 C 1S 0.00847 0.29618 -0.04783 0.38777 -0.17279 18 1PX 0.00569 0.09897 -0.01417 0.03797 -0.07633 19 1PY 0.00161 0.04477 -0.00723 0.06444 0.11990 20 1PZ -0.00227 -0.04783 0.00738 -0.01980 0.03667 21 6 C 1S 0.01806 0.32674 -0.04901 0.17463 -0.38234 22 1PX 0.00965 0.01726 0.00023 -0.15220 -0.03734 23 1PY 0.00713 0.11650 -0.01664 0.06354 -0.00331 24 1PZ -0.00276 -0.00814 0.00171 0.06943 0.01755 25 7 C 1S 0.06748 0.19935 -0.05041 -0.31641 -0.30272 26 1PX 0.00850 -0.08852 -0.00021 0.05478 0.09979 27 1PY 0.02723 0.06519 -0.01343 -0.07968 0.00184 28 1PZ 0.01848 0.02934 0.00667 -0.00869 -0.03428 29 8 C 1S 0.06747 0.19935 -0.05041 -0.31641 0.30272 30 1PX 0.00850 -0.08852 -0.00021 0.05478 -0.09979 31 1PY -0.02723 -0.06519 0.01343 0.07968 0.00183 32 1PZ 0.01848 0.02935 0.00667 -0.00870 0.03428 33 9 H 1S 0.00608 0.09960 -0.01538 0.04584 0.17473 34 10 H 1S 0.00150 0.08382 -0.01417 0.14412 0.06974 35 11 H 1S 0.00150 0.08382 -0.01417 0.14412 -0.06974 36 12 H 1S 0.00608 0.09960 -0.01539 0.04584 -0.17473 37 13 H 1S 0.02308 0.06507 -0.01686 -0.10629 -0.14077 38 14 H 1S 0.02307 0.06507 -0.01686 -0.10629 0.14077 39 15 S 1S 0.63389 -0.02777 -0.00743 -0.02250 0.00000 40 1PX 0.15142 -0.12076 -0.30234 0.09624 0.00001 41 1PY 0.00001 0.00000 0.00002 0.00000 0.04853 42 1PZ 0.14320 0.00141 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35 11 H 1S 0.84977 36 12 H 1S 0.84451 37 13 H 1S 0.83412 38 14 H 1S 0.83412 39 15 S 1S 1.80187 40 1PX 0.81613 41 1PY 0.75529 42 1PZ 0.80754 43 1D 0 0.10736 44 1D+1 0.20232 45 1D-1 0.05505 46 1D+2 0.06771 47 1D-2 0.04650 48 16 O 1S 1.87480 49 1PX 1.66808 50 1PY 1.63613 51 1PZ 1.46485 52 17 O 1S 1.87419 53 1PX 1.51522 54 1PY 1.64437 55 1PZ 1.63906 56 18 H 1S 0.82430 57 19 H 1S 0.82430 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948795 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948769 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172176 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125508 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125512 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172171 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 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0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.834119 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834117 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659764 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.643866 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.672833 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824296 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.824297 Mulliken charges: 1 1 C 0.051205 2 C 0.051231 3 C -0.172176 4 C -0.125508 5 C -0.125512 6 C -0.172171 7 C -0.412596 8 C -0.412610 9 H 0.155487 10 H 0.150227 11 H 0.150227 12 H 0.155486 13 H 0.165881 14 H 0.165883 15 S 1.340236 16 O -0.643866 17 O -0.672833 18 H 0.175704 19 H 0.175703 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051205 2 C 0.051231 3 C -0.016689 4 C 0.024719 5 C 0.024715 6 C -0.016685 7 C -0.071010 8 C -0.071023 15 S 1.340236 16 O -0.643866 17 O -0.672833 APT charges: 1 1 C -0.081956 2 C -0.081867 3 C -0.166503 4 C -0.161530 5 C -0.161555 6 C -0.166486 7 C -0.264801 8 C -0.264856 9 H 0.179006 10 H 0.190461 11 H 0.190463 12 H 0.179003 13 H 0.220293 14 H 0.220293 15 S 1.671412 16 O -0.792312 17 O -0.955701 18 H 0.123288 19 H 0.123290 Sum of APT charges = -0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.081956 2 C -0.081867 3 C 0.012503 4 C 0.028931 5 C 0.028908 6 C 0.012517 7 C 0.078780 8 C 0.078726 15 S 1.671412 16 O -0.792312 17 O -0.955701 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2226 Y= -0.0003 Z= -1.9528 Tot= 3.7681 N-N= 3.377105575476D+02 E-N=-6.035200953020D+02 KE=-3.434122760915D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179091 -0.911276 2 O -1.109517 -1.101019 3 O -1.091795 -0.871279 4 O -1.031672 -1.024892 5 O -0.997333 -1.002864 6 O -0.910146 -0.910249 7 O -0.858967 -0.859474 8 O -0.782180 -0.777059 9 O -0.736731 -0.735604 10 O -0.731248 -0.607858 11 O -0.640870 -0.624416 12 O -0.619890 -0.575839 13 O -0.601199 -0.606870 14 O -0.554949 -0.472066 15 O -0.552545 -0.403008 16 O -0.541593 -0.426822 17 O -0.537175 -0.519992 18 O -0.532715 -0.426741 19 O -0.521922 -0.533824 20 O -0.512251 -0.481293 21 O -0.481917 -0.442144 22 O -0.466789 -0.448289 23 O -0.443617 -0.438849 24 O -0.435136 -0.269253 25 O -0.431654 -0.268673 26 O -0.415212 -0.381831 27 O -0.398907 -0.404885 28 O -0.329452 -0.291480 29 O -0.329424 -0.352766 30 V -0.054837 -0.293527 31 V -0.015581 -0.176805 32 V 0.016254 -0.263517 33 V 0.027782 -0.230603 34 V 0.046731 -0.097471 35 V 0.082052 -0.238587 36 V 0.102050 -0.037319 37 V 0.130766 -0.214237 38 V 0.134063 -0.206936 39 V 0.148554 -0.229275 40 V 0.159653 -0.195996 41 V 0.169939 -0.217920 42 V 0.175802 -0.197582 43 V 0.183567 -0.207582 44 V 0.196619 -0.235349 45 V 0.197517 -0.222737 46 V 0.201916 -0.240598 47 V 0.204241 -0.244149 48 V 0.208172 -0.268418 49 V 0.213879 -0.230397 50 V 0.215100 -0.230320 51 V 0.215317 -0.232409 52 V 0.220598 -0.224955 53 V 0.289551 -0.077357 54 V 0.292960 -0.123734 55 V 0.301241 -0.085618 56 V 0.302136 -0.106760 57 V 0.337439 -0.036242 Total kinetic energy from orbitals=-3.434122760915D+01 Exact polarizability: 160.768 -0.003 107.374 -19.768 -0.001 61.759 Approx polarizability: 131.055 -0.001 83.328 -27.291 0.000 56.606 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -486.3442 -2.1682 -1.6312 -0.1116 -0.0181 0.7463 Low frequencies --- 1.8811 73.6199 77.7025 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2126761 77.7117888 29.4633813 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 -- -486.3442 73.6199 77.7025 Red. masses -- 5.9702 7.6312 6.2044 Frc consts -- 0.8320 0.0244 0.0221 IR Inten -- 10.1748 3.4683 1.5983 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 0.04 0.03 0.00 -0.11 -0.03 -0.04 -0.06 2 6 -0.04 -0.05 0.04 0.03 0.00 -0.11 0.03 -0.04 0.06 3 6 0.02 -0.01 -0.03 0.10 0.00 0.02 0.11 -0.05 0.21 4 6 -0.01 -0.02 -0.01 0.19 0.00 0.21 0.07 -0.04 0.13 5 6 -0.01 0.02 -0.01 0.19 0.00 0.21 -0.07 -0.04 -0.13 6 6 0.02 0.01 -0.03 0.10 0.00 0.02 -0.11 -0.05 -0.21 7 6 0.23 0.16 0.24 0.03 0.01 -0.15 -0.05 -0.07 -0.05 8 6 0.23 -0.16 0.24 0.03 -0.01 -0.15 0.05 -0.07 0.05 9 1 0.02 -0.02 -0.02 0.09 0.00 -0.01 0.20 -0.05 0.39 10 1 0.01 0.01 -0.01 0.26 0.00 0.35 0.12 -0.04 0.24 11 1 0.01 -0.01 -0.01 0.26 0.00 0.35 -0.12 -0.04 -0.24 12 1 0.02 0.02 -0.02 0.09 0.00 -0.01 -0.20 -0.05 -0.39 13 1 0.27 0.20 0.38 0.04 0.01 -0.17 -0.10 -0.08 -0.10 14 1 0.27 -0.20 0.38 0.04 -0.01 -0.17 0.10 -0.08 0.10 15 16 -0.16 0.00 -0.17 -0.10 0.00 -0.04 0.00 0.03 0.00 16 8 0.02 0.00 -0.08 -0.40 0.00 -0.12 0.00 0.42 0.00 17 8 -0.04 0.00 0.03 0.03 0.00 0.25 0.00 -0.16 0.00 18 1 -0.16 -0.06 -0.21 0.01 0.03 -0.16 0.04 -0.04 0.05 19 1 -0.16 0.06 -0.21 0.01 -0.03 -0.16 -0.04 -0.04 -0.05 4 5 6 A A A Frequencies -- 97.9433 149.8943 165.3409 Red. masses -- 6.5289 10.1551 4.0974 Frc consts -- 0.0369 0.1344 0.0660 IR Inten -- 4.4854 4.9876 16.5297 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.10 -0.01 0.04 0.00 -0.17 0.03 0.02 0.05 2 6 0.05 -0.10 0.01 0.04 0.00 -0.17 -0.03 0.02 -0.05 3 6 0.15 -0.01 0.08 0.07 0.00 -0.12 0.03 0.00 0.11 4 6 0.08 0.08 0.06 0.18 0.00 0.10 0.04 -0.01 0.10 5 6 -0.08 0.08 -0.06 0.18 0.00 0.10 -0.04 -0.01 -0.10 6 6 -0.15 -0.01 -0.08 0.07 0.00 -0.12 -0.03 0.00 -0.11 7 6 -0.09 -0.18 0.04 0.08 0.00 -0.04 0.12 0.05 0.25 8 6 0.09 -0.18 -0.04 0.08 0.00 -0.04 -0.12 0.05 -0.25 9 1 0.28 -0.01 0.16 0.03 0.00 -0.21 0.08 0.00 0.23 10 1 0.16 0.14 0.13 0.25 0.00 0.25 0.10 -0.02 0.25 11 1 -0.16 0.14 -0.13 0.25 0.00 0.25 -0.10 -0.02 -0.25 12 1 -0.28 -0.01 -0.16 0.03 0.00 -0.21 -0.08 0.00 -0.23 13 1 -0.17 -0.18 0.07 0.06 0.00 -0.03 0.14 0.08 0.40 14 1 0.17 -0.18 -0.07 0.06 0.00 -0.03 -0.14 0.08 -0.40 15 16 0.00 0.01 0.00 -0.21 0.00 0.17 0.00 0.08 0.00 16 8 0.00 -0.12 0.00 0.17 0.00 0.27 0.00 -0.15 0.00 17 8 0.00 0.45 0.00 -0.38 0.00 -0.25 0.00 -0.11 0.00 18 1 -0.01 -0.22 0.10 0.17 0.00 0.03 0.11 -0.07 0.19 19 1 0.01 -0.22 -0.10 0.17 0.00 0.03 -0.11 -0.07 -0.19 7 8 9 A A A Frequencies -- 227.6006 241.3783 287.6472 Red. masses -- 5.2898 13.2052 3.8467 Frc consts -- 0.1614 0.4533 0.1875 IR Inten -- 5.2505 83.7465 24.9465 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.01 0.15 -0.04 -0.11 -0.03 0.03 -0.01 -0.01 2 6 0.13 0.01 0.15 0.04 -0.11 0.03 0.03 0.01 -0.01 3 6 0.14 0.01 0.18 0.06 -0.04 -0.04 -0.04 -0.01 -0.11 4 6 -0.01 0.00 -0.15 0.01 0.02 -0.06 0.03 0.00 0.05 5 6 -0.01 0.00 -0.15 -0.01 0.02 0.06 0.03 0.00 0.05 6 6 0.14 -0.01 0.18 -0.06 -0.04 0.04 -0.04 0.01 -0.11 7 6 0.04 -0.05 -0.03 -0.15 -0.15 -0.19 0.01 -0.13 0.18 8 6 0.04 0.05 -0.03 0.15 -0.15 0.19 0.01 0.13 0.18 9 1 0.24 0.00 0.37 0.09 -0.04 -0.10 -0.12 -0.01 -0.26 10 1 -0.09 0.00 -0.32 -0.01 0.07 -0.15 0.06 0.00 0.11 11 1 -0.09 0.00 -0.32 0.01 0.07 0.15 0.06 0.00 0.11 12 1 0.24 0.00 0.37 -0.09 -0.04 0.10 -0.12 0.01 -0.26 13 1 0.02 -0.07 -0.11 -0.17 -0.17 -0.30 -0.11 -0.11 0.33 14 1 0.02 0.07 -0.11 0.17 -0.17 0.30 -0.11 0.11 0.33 15 16 -0.06 0.00 0.01 0.00 0.50 0.00 0.08 0.00 0.02 16 8 -0.20 0.00 -0.04 0.00 -0.28 0.00 -0.20 0.00 -0.08 17 8 -0.16 0.00 -0.19 0.00 -0.27 0.00 -0.01 0.00 -0.17 18 1 0.02 -0.01 -0.03 0.02 -0.05 0.03 0.15 -0.28 0.25 19 1 0.02 0.01 -0.03 -0.02 -0.05 -0.03 0.15 0.28 0.25 10 11 12 A A A Frequencies -- 366.1859 410.2211 442.4955 Red. masses -- 3.6329 2.5419 2.6366 Frc consts -- 0.2870 0.2520 0.3042 IR Inten -- 43.4821 0.5065 0.9957 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.04 -0.03 0.14 -0.06 0.01 0.10 0.08 2 6 -0.05 0.00 0.04 0.03 0.14 0.06 -0.01 0.10 -0.08 3 6 -0.06 0.02 -0.03 -0.03 0.02 0.08 -0.08 0.01 -0.10 4 6 -0.03 0.00 0.03 -0.06 -0.08 -0.09 0.07 -0.07 0.14 5 6 -0.03 0.00 0.03 0.06 -0.08 0.09 -0.07 -0.07 -0.14 6 6 -0.06 -0.02 -0.03 0.03 0.02 -0.08 0.08 0.01 0.10 7 6 0.07 0.22 -0.04 -0.11 -0.04 0.07 -0.11 -0.03 -0.02 8 6 0.07 -0.22 -0.04 0.11 -0.04 -0.07 0.11 -0.03 0.02 9 1 -0.10 0.02 -0.12 -0.12 0.02 0.15 -0.20 0.01 -0.14 10 1 -0.03 0.00 0.04 -0.19 -0.14 -0.29 0.22 -0.10 0.49 11 1 -0.03 0.00 0.04 0.19 -0.14 0.29 -0.22 -0.10 -0.49 12 1 -0.10 -0.02 -0.13 0.12 0.02 -0.15 0.20 0.01 0.14 13 1 0.27 0.21 -0.21 -0.35 -0.06 0.18 -0.21 -0.03 0.03 14 1 0.27 -0.21 -0.21 0.35 -0.06 -0.18 0.21 -0.03 -0.03 15 16 0.11 0.00 0.09 0.00 0.00 0.00 0.00 0.01 0.00 16 8 -0.14 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.05 0.46 -0.06 0.06 -0.26 0.14 -0.10 -0.13 -0.04 19 1 -0.05 -0.46 -0.06 -0.06 -0.26 -0.14 0.10 -0.13 0.04 13 14 15 A A A Frequencies -- 449.2538 486.3261 558.3624 Red. masses -- 2.9827 4.8317 6.7789 Frc consts -- 0.3547 0.6733 1.2452 IR Inten -- 47.0903 0.3607 1.1513 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.01 0.23 0.18 -0.02 -0.09 -0.16 -0.02 0.05 2 6 0.10 0.01 0.23 -0.18 -0.02 0.09 -0.16 0.02 0.05 3 6 -0.05 0.03 -0.11 -0.16 0.11 0.05 0.05 0.35 -0.01 4 6 0.04 0.00 0.03 -0.14 0.13 0.10 0.25 0.02 -0.12 5 6 0.04 0.00 0.03 0.14 0.13 -0.10 0.25 -0.02 -0.12 6 6 -0.05 -0.03 -0.11 0.16 0.11 -0.05 0.05 -0.35 -0.01 7 6 0.00 -0.03 -0.04 0.12 -0.17 -0.06 -0.14 0.05 0.08 8 6 0.00 0.03 -0.04 -0.12 -0.17 0.06 -0.14 -0.05 0.08 9 1 -0.24 0.03 -0.49 -0.08 0.10 -0.02 0.06 0.33 0.03 10 1 -0.01 -0.01 -0.06 -0.17 -0.02 0.19 0.14 -0.20 -0.05 11 1 -0.01 0.01 -0.06 0.17 -0.02 -0.19 0.14 0.20 -0.05 12 1 -0.24 -0.03 -0.49 0.08 0.10 0.02 0.06 -0.33 0.03 13 1 -0.05 -0.09 -0.30 -0.09 -0.19 0.00 -0.12 0.06 0.10 14 1 -0.05 0.09 -0.30 0.09 -0.19 0.00 -0.12 -0.06 0.10 15 16 -0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 17 8 -0.02 0.00 0.04 0.00 0.00 0.00 0.01 0.00 0.00 18 1 -0.02 0.09 -0.01 0.28 -0.35 0.03 -0.15 0.06 0.08 19 1 -0.02 -0.09 -0.01 -0.28 -0.35 -0.03 -0.15 -0.06 0.08 16 17 18 A A A Frequencies -- 708.2449 729.3863 741.2807 Red. masses -- 3.1351 1.1332 1.0747 Frc consts -- 0.9265 0.3552 0.3479 IR Inten -- 0.0285 3.3466 0.0047 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.03 0.26 0.00 0.00 0.01 -0.01 0.00 -0.02 2 6 -0.12 0.03 -0.26 0.00 0.00 0.01 0.01 0.00 0.02 3 6 0.00 0.02 0.04 0.02 -0.01 0.02 -0.01 0.00 0.01 4 6 -0.04 0.00 -0.06 0.01 0.00 0.01 -0.02 0.01 0.00 5 6 0.04 0.00 0.06 0.01 0.00 0.01 0.02 0.01 0.00 6 6 0.00 0.02 -0.04 0.02 0.01 0.02 0.01 0.00 -0.01 7 6 -0.02 -0.04 -0.03 -0.02 -0.02 -0.05 -0.02 -0.01 -0.04 8 6 0.02 -0.04 0.03 -0.02 0.02 -0.05 0.02 -0.01 0.04 9 1 0.20 0.01 0.53 -0.09 0.00 -0.22 0.02 0.00 0.06 10 1 -0.06 -0.03 -0.07 -0.09 0.00 -0.21 -0.02 -0.01 0.01 11 1 0.06 -0.03 0.07 -0.09 0.00 -0.21 0.02 -0.01 -0.01 12 1 -0.20 0.01 -0.53 -0.09 0.00 -0.22 -0.02 0.00 -0.06 13 1 0.02 -0.06 -0.17 0.19 0.10 0.38 0.22 0.13 0.45 14 1 -0.02 -0.06 0.17 0.19 -0.10 0.38 -0.22 0.13 -0.45 15 16 0.00 0.00 0.00 0.02 0.00 0.02 0.00 0.01 0.00 16 8 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 -0.16 0.06 -0.12 -0.27 -0.15 -0.31 -0.28 -0.17 -0.34 19 1 0.16 0.06 0.12 -0.27 0.15 -0.32 0.28 -0.17 0.34 19 20 21 A A A Frequencies -- 813.0135 820.6259 859.5178 Red. masses -- 1.2593 5.6167 2.7385 Frc consts -- 0.4904 2.2285 1.1920 IR Inten -- 73.9718 2.3846 6.3420 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 0.11 0.01 -0.05 0.03 -0.13 -0.05 2 6 -0.02 0.00 -0.05 -0.11 0.01 0.05 0.03 0.13 -0.05 3 6 0.03 0.00 0.06 0.06 0.22 -0.03 -0.09 0.14 0.05 4 6 0.02 0.00 0.05 0.27 -0.16 -0.13 -0.05 0.03 0.03 5 6 0.02 0.00 0.05 -0.27 -0.16 0.13 -0.05 -0.03 0.03 6 6 0.03 0.00 0.06 -0.06 0.22 0.03 -0.09 -0.14 0.05 7 6 0.00 0.03 0.02 0.14 -0.05 -0.08 0.10 -0.10 -0.03 8 6 0.00 -0.03 0.02 -0.14 -0.05 0.08 0.10 0.10 -0.03 9 1 -0.12 0.00 -0.26 -0.06 0.20 0.09 -0.20 0.14 0.09 10 1 -0.24 0.00 -0.49 0.29 -0.05 -0.14 -0.14 -0.10 0.00 11 1 -0.24 0.00 -0.49 -0.29 -0.05 0.14 -0.14 0.10 0.00 12 1 -0.12 0.00 -0.26 0.06 0.20 -0.09 -0.20 -0.14 0.09 13 1 -0.13 -0.02 -0.11 0.06 -0.03 0.09 0.53 -0.03 0.04 14 1 -0.13 0.02 -0.11 -0.06 -0.03 -0.09 0.53 0.03 0.04 15 16 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 16 8 0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 -0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 18 1 0.20 0.04 0.20 0.22 -0.25 -0.07 0.13 0.14 0.07 19 1 0.20 -0.04 0.20 -0.22 -0.25 0.07 0.13 -0.14 0.07 22 23 24 A A A Frequencies -- 894.3095 944.5377 955.8831 Red. masses -- 1.4650 1.5137 1.6193 Frc consts -- 0.6903 0.7957 0.8717 IR Inten -- 1.1301 5.6576 7.1860 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.06 -0.02 -0.01 -0.01 0.04 0.02 0.05 2 6 -0.03 0.00 -0.06 -0.02 0.01 -0.01 -0.04 0.02 -0.05 3 6 0.03 0.03 0.10 0.02 -0.06 -0.05 0.04 -0.09 0.00 4 6 0.03 -0.01 0.06 0.04 -0.02 0.02 0.02 0.02 0.03 5 6 -0.03 -0.01 -0.06 0.04 0.02 0.02 -0.02 0.02 -0.03 6 6 -0.03 0.03 -0.10 0.02 0.06 -0.05 -0.04 -0.09 0.00 7 6 -0.01 -0.03 0.01 -0.05 -0.07 0.07 0.04 0.07 -0.07 8 6 0.01 -0.03 -0.01 -0.05 0.07 0.07 -0.04 0.07 0.07 9 1 -0.27 0.03 -0.48 0.13 -0.06 0.15 0.05 -0.08 -0.11 10 1 -0.16 -0.03 -0.31 -0.04 0.04 -0.22 -0.02 0.14 -0.20 11 1 0.16 -0.03 0.31 -0.04 -0.04 -0.22 0.03 0.14 0.20 12 1 0.27 0.03 0.48 0.13 0.06 0.15 -0.05 -0.08 0.11 13 1 0.11 -0.02 -0.06 0.31 -0.05 -0.20 -0.33 0.06 0.21 14 1 -0.11 -0.02 0.06 0.31 0.05 -0.20 0.33 0.06 -0.21 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 18 1 -0.14 0.08 -0.08 -0.30 0.39 -0.01 0.30 -0.39 0.01 19 1 0.14 0.08 0.08 -0.30 -0.39 -0.01 -0.30 -0.39 -0.01 25 26 27 A A A Frequencies -- 956.6740 976.2094 985.6465 Red. masses -- 1.6688 2.9066 1.6946 Frc consts -- 0.8999 1.6320 0.9700 IR Inten -- 21.2976 194.9420 0.0189 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.03 0.02 0.05 0.01 0.00 0.03 2 6 0.01 0.00 0.01 0.03 -0.02 0.05 -0.01 0.00 -0.03 3 6 -0.06 0.04 -0.08 -0.04 0.00 -0.07 0.05 -0.01 0.08 4 6 0.02 0.01 0.07 0.02 0.01 0.04 -0.06 0.00 -0.13 5 6 0.02 -0.01 0.07 0.02 -0.01 0.04 0.06 0.00 0.13 6 6 -0.06 -0.04 -0.08 -0.04 0.00 -0.07 -0.05 -0.01 -0.08 7 6 0.04 0.00 -0.02 -0.03 0.05 -0.06 0.01 0.01 -0.01 8 6 0.04 0.00 -0.02 -0.03 -0.05 -0.06 -0.01 0.01 0.01 9 1 0.17 0.03 0.43 0.19 -0.01 0.30 -0.15 -0.01 -0.33 10 1 -0.19 -0.03 -0.32 -0.08 0.01 -0.17 0.26 0.03 0.51 11 1 -0.19 0.03 -0.32 -0.08 -0.01 -0.17 -0.26 0.03 -0.51 12 1 0.17 -0.03 0.43 0.19 0.01 0.30 0.15 -0.01 0.33 13 1 -0.18 -0.05 -0.07 0.02 0.15 0.39 -0.06 0.00 0.02 14 1 -0.18 0.05 -0.07 0.02 -0.15 0.39 0.06 0.00 -0.02 15 16 -0.01 0.00 -0.01 0.05 0.00 0.04 0.00 0.00 0.00 16 8 -0.03 0.00 0.09 0.07 0.00 -0.20 0.00 0.00 0.00 17 8 0.07 0.00 -0.04 -0.19 0.00 0.10 0.00 0.00 0.00 18 1 -0.03 -0.22 -0.16 0.25 -0.06 0.17 0.02 -0.07 -0.03 19 1 -0.04 0.21 -0.16 0.25 0.06 0.17 -0.02 -0.07 0.03 28 29 30 A A A Frequencies -- 1025.1557 1049.1253 1103.5206 Red. masses -- 1.7303 1.1966 1.8017 Frc consts -- 1.0714 0.7760 1.2927 IR Inten -- 38.2978 2.1932 3.3055 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.03 0.00 0.00 -0.03 0.01 0.04 -0.01 2 6 -0.01 0.00 -0.03 0.00 0.00 0.03 0.01 -0.04 -0.01 3 6 -0.01 0.03 0.02 0.00 -0.01 -0.01 0.02 0.06 -0.01 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.08 0.15 0.03 5 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.08 -0.15 0.03 6 6 -0.01 -0.03 0.02 0.00 -0.01 0.01 0.02 -0.06 -0.01 7 6 0.07 -0.02 0.04 0.06 0.02 0.06 0.00 -0.01 0.01 8 6 0.07 0.02 0.04 -0.06 0.02 -0.06 0.00 0.01 0.01 9 1 -0.09 0.03 -0.05 0.03 -0.01 0.01 0.53 0.06 -0.27 10 1 -0.02 -0.05 0.03 0.01 0.03 -0.02 0.02 0.31 -0.01 11 1 -0.02 0.05 0.03 -0.01 0.03 0.02 0.02 -0.31 -0.01 12 1 -0.09 -0.03 -0.05 -0.03 -0.01 -0.01 0.53 -0.06 -0.27 13 1 -0.25 -0.14 -0.35 -0.29 -0.11 -0.31 0.04 -0.01 -0.03 14 1 -0.25 0.15 -0.36 0.29 -0.11 0.31 0.04 0.01 -0.03 15 16 0.06 0.00 0.04 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.03 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.11 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.30 -0.19 -0.35 -0.32 -0.22 -0.38 -0.05 0.03 -0.02 19 1 -0.30 0.19 -0.35 0.32 -0.22 0.38 -0.05 -0.03 -0.02 31 32 33 A A A Frequencies -- 1165.0161 1193.3628 1223.2158 Red. masses -- 1.3488 1.0583 17.7480 Frc consts -- 1.0786 0.8880 15.6461 IR Inten -- 11.2433 1.5627 220.8432 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.07 -0.03 -0.02 -0.04 0.01 0.00 0.00 0.01 2 6 -0.04 0.07 0.03 -0.02 0.04 0.01 0.00 0.00 0.01 3 6 0.00 -0.07 0.00 0.02 0.01 -0.01 0.00 0.01 0.00 4 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 5 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 6 6 0.00 -0.07 0.00 0.02 -0.01 -0.01 0.00 -0.01 0.00 7 6 0.01 -0.05 0.01 0.01 0.00 0.00 0.02 -0.01 -0.01 8 6 -0.01 -0.05 -0.01 0.01 0.00 0.00 0.02 0.01 -0.01 9 1 -0.30 -0.06 0.15 -0.26 0.02 0.13 0.00 0.01 0.02 10 1 0.24 0.51 -0.11 0.26 0.57 -0.13 0.01 0.02 0.01 11 1 -0.24 0.51 0.11 0.26 -0.57 -0.13 0.01 -0.02 0.01 12 1 0.30 -0.06 -0.15 -0.26 -0.02 0.13 0.00 -0.01 0.02 13 1 0.17 -0.03 -0.06 -0.03 0.00 0.00 -0.05 -0.02 -0.02 14 1 -0.17 -0.03 0.06 -0.03 0.00 0.00 -0.05 0.02 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.32 0.00 0.38 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.00 -0.54 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.49 0.00 -0.20 18 1 -0.03 0.05 -0.01 0.01 -0.04 -0.01 -0.13 -0.13 -0.19 19 1 0.03 0.05 0.01 0.01 0.04 -0.01 -0.13 0.13 -0.19 34 35 36 A A A Frequencies -- 1268.8164 1304.7112 1314.1317 Red. masses -- 1.3218 1.1456 1.1768 Frc consts -- 1.2537 1.1490 1.1973 IR Inten -- 0.0139 13.4099 56.0007 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.08 0.03 -0.02 0.05 0.00 0.06 0.01 -0.03 2 6 0.05 -0.08 -0.03 0.02 0.05 0.00 0.06 -0.01 -0.03 3 6 0.01 0.03 0.00 0.04 -0.03 -0.02 0.01 0.02 0.00 4 6 0.00 0.03 0.00 0.00 0.02 0.00 -0.01 0.05 0.01 5 6 0.00 0.03 0.00 0.00 0.02 0.00 -0.01 -0.05 0.01 6 6 -0.01 0.03 0.00 -0.04 -0.03 0.02 0.01 -0.02 0.00 7 6 0.00 0.03 -0.01 -0.01 0.00 0.01 0.02 -0.01 0.00 8 6 0.00 0.03 0.01 0.01 0.00 -0.01 0.02 0.01 0.00 9 1 -0.61 0.04 0.29 0.00 -0.02 0.00 -0.18 0.02 0.09 10 1 -0.05 -0.07 0.02 -0.10 -0.20 0.05 -0.05 -0.03 0.02 11 1 0.05 -0.07 -0.02 0.10 -0.20 -0.05 -0.05 0.03 0.02 12 1 0.61 0.04 -0.29 0.00 -0.02 0.00 -0.18 -0.02 0.09 13 1 -0.07 0.01 0.00 0.43 -0.01 -0.28 -0.38 0.01 0.26 14 1 0.07 0.01 0.00 -0.43 -0.01 0.28 -0.38 -0.01 0.26 15 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.05 -0.12 0.00 0.15 -0.39 -0.02 -0.19 0.45 0.00 19 1 -0.05 -0.12 0.00 -0.15 -0.39 0.02 -0.19 -0.45 0.00 37 38 39 A A A Frequencies -- 1354.7700 1381.9524 1449.3314 Red. masses -- 2.0052 1.9510 6.6485 Frc consts -- 2.1684 2.1953 8.2283 IR Inten -- 0.1100 1.9003 28.9218 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.08 -0.04 0.05 0.07 -0.02 0.17 0.36 -0.08 2 6 -0.06 0.08 0.04 0.05 -0.07 -0.02 0.17 -0.36 -0.08 3 6 0.10 -0.08 -0.05 0.06 0.00 -0.03 -0.19 0.11 0.10 4 6 0.04 0.07 -0.02 -0.02 0.15 0.01 0.03 -0.17 -0.02 5 6 -0.04 0.07 0.02 -0.02 -0.15 0.01 0.03 0.17 -0.02 6 6 -0.10 -0.08 0.05 0.06 0.00 -0.03 -0.19 -0.11 0.10 7 6 0.06 -0.06 -0.01 -0.07 0.04 0.03 -0.04 -0.02 0.02 8 6 -0.06 -0.06 0.01 -0.07 -0.04 0.03 -0.04 0.02 0.02 9 1 -0.19 -0.05 0.09 -0.47 0.02 0.23 -0.02 0.04 0.00 10 1 -0.20 -0.45 0.10 -0.13 -0.14 0.06 0.22 0.31 -0.11 11 1 0.20 -0.45 -0.10 -0.13 0.14 0.06 0.22 -0.31 -0.11 12 1 0.19 -0.05 -0.09 -0.47 -0.02 0.23 -0.02 -0.04 0.00 13 1 -0.17 -0.04 0.14 0.26 0.04 -0.17 0.26 0.03 -0.10 14 1 0.17 -0.04 -0.14 0.26 -0.04 -0.17 0.26 -0.03 -0.10 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.10 0.31 -0.02 0.01 -0.21 -0.01 -0.02 0.07 0.02 19 1 0.10 0.31 0.02 0.01 0.21 -0.01 -0.02 -0.07 0.02 40 41 42 A A A Frequencies -- 1532.4869 1640.6449 1652.0468 Red. masses -- 7.0176 9.5788 9.8629 Frc consts -- 9.7103 15.1911 15.8598 IR Inten -- 73.2982 3.5653 2.3298 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 -0.26 -0.09 0.43 -0.17 -0.16 0.14 -0.06 -0.05 2 6 0.28 0.26 -0.09 -0.43 -0.17 0.16 0.14 0.06 -0.05 3 6 -0.16 -0.05 0.07 0.00 -0.05 0.01 0.29 0.21 -0.14 4 6 0.08 0.02 -0.04 0.08 0.05 -0.04 -0.28 -0.32 0.14 5 6 0.08 -0.02 -0.04 -0.09 0.05 0.04 -0.28 0.32 0.14 6 6 -0.16 0.05 0.07 0.00 -0.05 -0.01 0.29 -0.21 -0.14 7 6 -0.17 0.19 0.11 -0.31 0.19 0.11 -0.13 0.07 0.05 8 6 -0.17 -0.19 0.11 0.31 0.19 -0.11 -0.13 -0.07 0.05 9 1 0.24 -0.04 -0.09 -0.09 -0.03 0.03 0.04 0.18 -0.01 10 1 0.10 0.08 -0.04 0.00 -0.12 -0.01 -0.19 -0.04 0.10 11 1 0.10 -0.08 -0.04 0.00 -0.12 0.01 -0.19 0.04 0.10 12 1 0.24 0.04 -0.09 0.09 -0.03 -0.03 0.04 -0.18 -0.01 13 1 -0.09 0.12 -0.06 0.06 0.17 -0.06 0.01 0.06 -0.03 14 1 -0.09 -0.12 -0.06 -0.06 0.17 0.06 0.01 -0.06 -0.03 15 16 -0.02 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.24 -0.21 -0.14 -0.18 -0.11 0.07 -0.08 -0.04 0.04 19 1 -0.24 0.21 -0.14 0.18 -0.11 -0.07 -0.08 0.04 0.04 43 44 45 A A A Frequencies -- 1729.2915 2698.7274 2702.1286 Red. masses -- 9.5878 1.0940 1.0953 Frc consts -- 16.8929 4.6943 4.7117 IR Inten -- 0.4876 17.2370 90.0311 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.10 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.37 0.16 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.33 -0.22 0.16 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 -0.22 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.37 0.16 0.18 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 0.02 0.01 -0.03 -0.04 0.04 -0.03 -0.04 0.04 8 6 0.01 0.02 -0.01 0.03 -0.04 -0.04 -0.03 0.04 0.04 9 1 -0.08 0.17 0.03 0.00 -0.03 0.00 0.00 0.02 0.00 10 1 -0.03 0.27 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 11 1 0.03 0.27 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 12 1 0.08 0.17 -0.03 0.00 -0.03 0.00 0.00 -0.02 0.00 13 1 0.01 0.02 0.00 -0.07 0.36 -0.07 -0.07 0.38 -0.07 14 1 -0.01 0.02 0.00 0.07 0.36 0.07 -0.07 -0.38 -0.07 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 -0.02 0.39 0.15 -0.42 0.38 0.14 -0.41 19 1 0.01 0.00 0.02 -0.39 0.15 0.42 0.38 -0.14 -0.42 46 47 48 A A A Frequencies -- 2744.0351 2748.4187 2753.7101 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7877 IR Inten -- 43.4971 53.1425 58.9020 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 4 6 -0.03 0.02 0.02 -0.03 0.01 0.01 0.03 -0.02 -0.01 5 6 0.03 0.02 -0.02 -0.03 -0.01 0.01 -0.03 -0.02 0.01 6 6 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 9 1 0.01 0.46 0.00 0.01 0.57 0.00 0.01 0.51 0.00 10 1 0.42 -0.24 -0.21 0.33 -0.19 -0.16 -0.36 0.20 0.17 11 1 -0.42 -0.24 0.21 0.33 0.19 -0.16 0.36 0.20 -0.17 12 1 -0.01 0.46 0.00 0.01 -0.57 0.00 -0.01 0.51 0.00 13 1 0.00 0.01 0.00 0.00 0.03 -0.01 0.02 -0.16 0.04 14 1 0.00 0.01 0.00 0.00 -0.03 -0.01 -0.02 -0.16 -0.04 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 0.01 -0.02 -0.03 -0.01 0.03 0.08 0.04 -0.09 19 1 -0.02 0.01 0.02 -0.03 0.01 0.03 -0.08 0.04 0.09 49 50 51 A A A Frequencies -- 2761.0124 2761.6554 2770.5862 Red. masses -- 1.0554 1.0757 1.0578 Frc consts -- 4.7403 4.8335 4.7838 IR Inten -- 421.1295 249.4174 21.1290 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 4 6 0.01 -0.01 0.00 -0.04 0.02 0.02 -0.01 0.01 0.01 5 6 -0.01 -0.01 0.00 -0.04 -0.02 0.02 -0.01 -0.01 0.01 6 6 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 7 6 0.02 -0.03 -0.01 -0.01 0.01 0.01 0.02 -0.03 -0.01 8 6 -0.02 -0.03 0.01 -0.01 -0.01 0.01 0.02 0.03 -0.01 9 1 0.00 0.15 0.00 -0.01 -0.36 0.00 0.00 -0.20 0.00 10 1 -0.10 0.06 0.05 0.43 -0.25 -0.21 0.16 -0.09 -0.08 11 1 0.10 0.06 -0.05 0.43 0.25 -0.21 0.16 0.09 -0.08 12 1 0.00 0.15 0.00 -0.01 0.36 0.00 0.00 0.20 0.00 13 1 -0.07 0.56 -0.12 0.03 -0.22 0.05 -0.06 0.52 -0.12 14 1 0.07 0.55 0.12 0.03 0.23 0.05 -0.06 -0.52 -0.12 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.23 -0.11 0.26 0.11 0.05 -0.12 -0.23 -0.11 0.26 19 1 0.23 -0.11 -0.26 0.11 -0.05 -0.12 -0.23 0.11 0.26 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 900.021472574.108572756.87732 X 0.99977 0.00000 -0.02126 Y 0.00000 1.00000 0.00000 Z 0.02126 0.00000 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09624 0.03365 0.03142 Rotational constants (GHZ): 2.00522 0.70111 0.65463 1 imaginary frequencies ignored. Zero-point vibrational energy 345404.7 (Joules/Mol) 82.55370 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.92 111.80 140.92 215.66 237.89 (Kelvin) 327.47 347.29 413.86 526.86 590.22 636.65 646.38 699.71 803.36 1019.01 1049.42 1066.54 1169.74 1180.70 1236.65 1286.71 1358.98 1375.30 1376.44 1404.55 1418.12 1474.97 1509.46 1587.72 1676.20 1716.98 1759.93 1825.54 1877.19 1890.74 1949.21 1988.32 2085.26 2204.90 2360.52 2376.92 2488.06 3882.86 3887.76 3948.05 3954.36 3961.97 3972.48 3973.40 3986.25 Zero-point correction= 0.131558 (Hartree/Particle) Thermal correction to Energy= 0.141999 Thermal correction to Enthalpy= 0.142943 Thermal correction to Gibbs Free Energy= 0.095058 Sum of electronic and zero-point Energies= 0.135559 Sum of electronic and thermal Energies= 0.146000 Sum of electronic and thermal Enthalpies= 0.146945 Sum of electronic and thermal Free Energies= 0.099060 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.105 38.334 100.781 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.236 Vibrational 87.328 32.372 29.280 Vibration 1 0.599 1.966 4.054 Vibration 2 0.599 1.964 3.948 Vibration 3 0.603 1.951 3.495 Vibration 4 0.618 1.903 2.674 Vibration 5 0.624 1.885 2.488 Vibration 6 0.651 1.799 1.898 Vibration 7 0.658 1.777 1.793 Vibration 8 0.685 1.697 1.488 Vibration 9 0.739 1.542 1.096 Vibration 10 0.774 1.448 0.926 Vibration 11 0.802 1.377 0.819 Vibration 12 0.808 1.363 0.798 Vibration 13 0.842 1.280 0.693 Vibration 14 0.914 1.121 0.527 Q Log10(Q) Ln(Q) Total Bot 0.188907D-43 -43.723753 -100.677662 Total V=0 0.614410D+17 16.788459 38.656854 Vib (Bot) 0.243915D-57 -57.612762 -132.658287 Vib (Bot) 1 0.280005D+01 0.447165 1.029636 Vib (Bot) 2 0.265134D+01 0.423466 0.975066 Vib (Bot) 3 0.209620D+01 0.321432 0.740125 Vib (Bot) 4 0.135279D+01 0.131230 0.302167 Vib (Bot) 5 0.122068D+01 0.086602 0.199409 Vib (Bot) 6 0.866273D+00 -0.062345 -0.143556 Vib (Bot) 7 0.811827D+00 -0.090536 -0.208468 Vib (Bot) 8 0.665669D+00 -0.176742 -0.406962 Vib (Bot) 9 0.498467D+00 -0.302364 -0.696219 Vib (Bot) 10 0.431214D+00 -0.365308 -0.841152 Vib (Bot) 11 0.389896D+00 -0.409051 -0.941875 Vib (Bot) 12 0.381947D+00 -0.417997 -0.962474 Vib (Bot) 13 0.342027D+00 -0.465939 -1.072865 Vib (Bot) 14 0.278798D+00 -0.554711 -1.277268 Vib (V=0) 0.793322D+03 2.899449 6.676229 Vib (V=0) 1 0.334434D+01 0.524310 1.207269 Vib (V=0) 2 0.319808D+01 0.504889 1.162550 Vib (V=0) 3 0.265500D+01 0.424065 0.976446 Vib (V=0) 4 0.194223D+01 0.288301 0.663838 Vib (V=0) 5 0.181911D+01 0.259860 0.598349 Vib (V=0) 6 0.150021D+01 0.176153 0.405608 Vib (V=0) 7 0.145345D+01 0.162400 0.373939 Vib (V=0) 8 0.133254D+01 0.124679 0.287084 Vib (V=0) 9 0.120602D+01 0.081356 0.187328 Vib (V=0) 10 0.116026D+01 0.064556 0.148645 Vib (V=0) 11 0.113405D+01 0.054632 0.125795 Vib (V=0) 12 0.112919D+01 0.052768 0.121503 Vib (V=0) 13 0.110579D+01 0.043673 0.100561 Vib (V=0) 14 0.107248D+01 0.030387 0.069970 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904680D+06 5.956495 13.715337 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018477 -0.000013785 -0.000008057 2 6 0.000011245 0.000011968 -0.000005939 3 6 -0.000005481 0.000000902 0.000005109 4 6 0.000002462 0.000006610 -0.000000729 5 6 0.000002940 -0.000006667 -0.000001017 6 6 -0.000005984 -0.000001251 0.000006023 7 6 -0.000029327 -0.000000889 -0.000012884 8 6 -0.000020505 0.000000809 -0.000010111 9 1 -0.000000122 0.000000165 -0.000000146 10 1 -0.000000187 0.000000076 -0.000000100 11 1 -0.000000249 -0.000000091 -0.000000133 12 1 -0.000000111 -0.000000130 -0.000000247 13 1 0.000001893 0.000001722 0.000001636 14 1 0.000001040 -0.000000099 0.000000562 15 16 0.000016158 0.000002956 0.000013752 16 8 -0.000000484 -0.000001488 0.000003172 17 8 0.000002918 -0.000000444 -0.000000060 18 1 0.000003104 0.000000640 0.000005625 19 1 0.000002213 -0.000001006 0.000003545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029327 RMS 0.000007537 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015870 RMS 0.000003093 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04096 0.00609 0.00667 0.00731 0.00844 Eigenvalues --- 0.00852 0.01084 0.01490 0.01655 0.01703 Eigenvalues --- 0.01806 0.01998 0.02112 0.02234 0.02322 Eigenvalues --- 0.02566 0.02862 0.03017 0.03282 0.03589 Eigenvalues --- 0.03694 0.04568 0.06616 0.07903 0.10307 Eigenvalues --- 0.10513 0.10922 0.11043 0.11050 0.11629 Eigenvalues --- 0.14792 0.14917 0.15919 0.22738 0.23391 Eigenvalues --- 0.25951 0.26188 0.26916 0.27074 0.27523 Eigenvalues --- 0.27988 0.30574 0.35681 0.38931 0.42780 Eigenvalues --- 0.49750 0.52279 0.55781 0.59527 0.63732 Eigenvalues --- 0.70387 Eigenvectors required to have negative eigenvalues: R14 R17 D11 D21 D14 1 -0.52912 -0.52909 -0.29147 0.29146 -0.24289 D24 R21 R22 A29 R3 1 0.24288 -0.11454 -0.11454 0.10808 0.09876 Angle between quadratic step and forces= 113.55 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005797 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75873 0.00001 0.00000 -0.00002 -0.00002 2.75870 R2 2.75391 0.00001 0.00000 -0.00001 -0.00001 2.75391 R3 2.59701 -0.00002 0.00000 0.00002 0.00002 2.59703 R4 2.75392 0.00000 0.00000 -0.00001 -0.00001 2.75391 R5 2.59699 -0.00001 0.00000 0.00003 0.00003 2.59703 R6 2.56041 0.00000 0.00000 0.00001 0.00001 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73630 0.00001 0.00000 -0.00001 -0.00001 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56041 0.00000 0.00000 0.00001 0.00001 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R14 4.47503 0.00001 0.00000 -0.00019 -0.00019 4.47484 R15 2.05204 0.00000 0.00000 0.00000 0.00000 2.05203 R16 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R17 4.47520 0.00001 0.00000 -0.00037 -0.00037 4.47484 R18 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R19 2.69083 0.00000 0.00000 0.00002 0.00002 2.69085 R20 2.69420 0.00000 0.00000 0.00002 0.00002 2.69421 R21 4.68534 0.00000 0.00000 -0.00008 -0.00008 4.68526 R22 4.68537 0.00000 0.00000 -0.00010 -0.00010 4.68526 A1 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A2 2.09117 0.00000 0.00000 -0.00003 -0.00003 2.09115 A3 2.11850 0.00000 0.00000 0.00001 0.00001 2.11851 A4 2.05908 0.00000 0.00000 0.00001 0.00001 2.05910 A5 2.09119 0.00000 0.00000 -0.00005 -0.00005 2.09115 A6 2.11850 0.00000 0.00000 0.00002 0.00002 2.11851 A7 2.11905 0.00000 0.00000 -0.00001 -0.00001 2.11904 A8 2.04452 0.00000 0.00000 0.00001 0.00001 2.04453 A9 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A10 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10476 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11905 0.00000 0.00000 -0.00001 -0.00001 2.11904 A17 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A18 2.11948 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.11521 0.00000 0.00000 -0.00001 -0.00001 2.11521 A20 1.59436 0.00000 0.00000 0.00004 0.00004 1.59440 A21 2.16688 0.00000 0.00000 0.00001 0.00001 2.16689 A22 1.97796 0.00000 0.00000 -0.00007 -0.00007 1.97789 A23 1.95093 0.00000 0.00000 -0.00001 -0.00001 1.95092 A24 2.11522 0.00000 0.00000 -0.00001 -0.00001 2.11521 A25 1.59432 0.00000 0.00000 0.00008 0.00008 1.59440 A26 2.16691 0.00000 0.00000 -0.00002 -0.00002 2.16689 A27 1.97797 0.00000 0.00000 -0.00008 -0.00008 1.97789 A28 1.95092 0.00000 0.00000 -0.00001 -0.00001 1.95092 A29 1.27895 0.00000 0.00000 0.00005 0.00005 1.27900 A30 1.98248 0.00000 0.00000 -0.00006 -0.00006 1.98242 A31 1.86932 0.00000 0.00000 0.00008 0.00008 1.86940 A32 1.18658 0.00000 0.00000 0.00003 0.00003 1.18662 A33 1.98238 0.00000 0.00000 0.00003 0.00003 1.98242 A34 1.86934 0.00000 0.00000 0.00007 0.00007 1.86940 A35 1.18657 0.00000 0.00000 0.00005 0.00005 1.18662 A36 2.24428 0.00000 0.00000 -0.00009 -0.00009 2.24419 A37 2.43131 0.00000 0.00000 -0.00005 -0.00005 2.43125 A38 2.43120 0.00000 0.00000 0.00005 0.00005 2.43125 A39 1.47358 0.00000 0.00000 0.00008 0.00008 1.47366 A40 1.47359 0.00000 0.00000 0.00007 0.00007 1.47366 A41 0.91240 0.00000 0.00000 0.00003 0.00003 0.91243 D1 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 2.96254 0.00000 0.00000 -0.00009 -0.00009 2.96244 D3 -2.96251 0.00000 0.00000 0.00007 0.00007 -2.96244 D4 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D5 0.02534 0.00000 0.00000 0.00000 0.00000 0.02534 D6 -3.13340 0.00000 0.00000 0.00000 0.00000 -3.13341 D7 2.98491 0.00000 0.00000 -0.00008 -0.00008 2.98483 D8 -0.17383 0.00000 0.00000 -0.00008 -0.00008 -0.17392 D9 2.86170 0.00000 0.00000 -0.00013 -0.00013 2.86157 D10 0.79329 0.00000 0.00000 -0.00007 -0.00007 0.79322 D11 -0.64275 0.00001 0.00000 -0.00015 -0.00015 -0.64290 D12 -0.09458 0.00000 0.00000 -0.00005 -0.00005 -0.09463 D13 -2.16299 0.00000 0.00000 0.00001 0.00001 -2.16298 D14 2.68416 0.00001 0.00000 -0.00007 -0.00007 2.68408 D15 -0.02535 0.00000 0.00000 0.00000 0.00000 -0.02534 D16 3.13340 0.00000 0.00000 0.00001 0.00001 3.13341 D17 -2.98493 0.00000 0.00000 0.00010 0.00010 -2.98483 D18 0.17381 0.00000 0.00000 0.00011 0.00011 0.17392 D19 -2.86167 0.00000 0.00000 0.00010 0.00010 -2.86157 D20 -0.79327 0.00000 0.00000 0.00005 0.00005 -0.79322 D21 0.64265 0.00000 0.00000 0.00025 0.00025 0.64290 D22 0.09462 0.00000 0.00000 0.00001 0.00001 0.09463 D23 2.16302 0.00000 0.00000 -0.00004 -0.00004 2.16298 D24 -2.68424 0.00000 0.00000 0.00016 0.00016 -2.68408 D25 0.02600 0.00000 0.00000 0.00000 0.00000 0.02600 D26 -3.12068 0.00000 0.00000 0.00000 0.00000 -3.12068 D27 -3.13348 0.00000 0.00000 0.00000 0.00000 -3.13348 D28 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.13670 0.00000 0.00000 0.00000 0.00000 3.13670 D31 -3.13669 0.00000 0.00000 -0.00001 -0.00001 -3.13670 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -0.02600 0.00000 0.00000 0.00000 0.00000 -0.02600 D34 3.13348 0.00000 0.00000 0.00001 0.00001 3.13348 D35 3.12068 0.00000 0.00000 0.00000 0.00000 3.12068 D36 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D37 -0.87976 0.00000 0.00000 0.00002 0.00002 -0.87973 D38 1.02167 0.00000 0.00000 0.00009 0.00009 1.02176 D39 -2.68147 0.00000 0.00000 -0.00004 -0.00004 -2.68151 D40 -1.34681 0.00000 0.00000 0.00001 0.00001 -1.34680 D41 -3.06236 0.00000 0.00000 0.00003 0.00003 -3.06233 D42 -1.16094 0.00000 0.00000 0.00010 0.00010 -1.16084 D43 1.41910 0.00000 0.00000 -0.00003 -0.00003 1.41907 D44 2.75377 0.00000 0.00000 0.00002 0.00002 2.75379 D45 0.87976 0.00000 0.00000 -0.00003 -0.00003 0.87973 D46 -1.02178 0.00000 0.00000 0.00003 0.00003 -1.02176 D47 2.68146 0.00000 0.00000 0.00006 0.00006 2.68151 D48 1.34682 0.00000 0.00000 -0.00002 -0.00002 1.34680 D49 3.06236 0.00000 0.00000 -0.00002 -0.00002 3.06233 D50 1.16081 0.00000 0.00000 0.00003 0.00003 1.16084 D51 -1.41913 0.00000 0.00000 0.00006 0.00006 -1.41907 D52 -2.75377 0.00000 0.00000 -0.00002 -0.00002 -2.75379 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000252 0.001800 YES RMS Displacement 0.000058 0.001200 YES Predicted change in Energy= 4.678130D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4599 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.084 -DE/DX = 0.0 ! ! R14 R(7,15) 2.3681 -DE/DX = 0.0 ! ! R15 R(7,18) 1.0859 -DE/DX = 0.0 ! ! R16 R(8,14) 1.084 -DE/DX = 0.0 ! ! R17 R(8,15) 2.3682 -DE/DX = 0.0 ! ! R18 R(8,19) 1.0859 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4239 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4257 -DE/DX = 0.0 ! ! R21 R(15,18) 2.4794 -DE/DX = 0.0 ! ! R22 R(15,19) 2.4794 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9774 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8154 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3813 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9768 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8165 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3808 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4126 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1423 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4376 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5943 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6236 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7815 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5941 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7816 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6237 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4125 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1425 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4375 -DE/DX = 0.0 ! ! A19 A(1,7,13) 121.1928 -DE/DX = 0.0 ! ! A20 A(1,7,15) 91.3503 -DE/DX = 0.0 ! ! A21 A(1,7,18) 124.1533 -DE/DX = 0.0 ! ! A22 A(13,7,15) 113.3286 -DE/DX = 0.0 ! ! A23 A(13,7,18) 111.7798 -DE/DX = 0.0 ! ! A24 A(2,8,14) 121.1933 -DE/DX = 0.0 ! ! A25 A(2,8,15) 91.3479 -DE/DX = 0.0 ! ! A26 A(2,8,19) 124.1551 -DE/DX = 0.0 ! ! A27 A(14,8,15) 113.3293 -DE/DX = 0.0 ! ! A28 A(14,8,19) 111.7797 -DE/DX = 0.0 ! ! A29 A(7,15,8) 73.2784 -DE/DX = 0.0 ! ! A30 A(7,15,16) 113.5875 -DE/DX = 0.0 ! ! A31 A(7,15,17) 107.1043 -DE/DX = 0.0 ! ! A32 A(7,15,19) 67.9862 -DE/DX = 0.0 ! ! A33 A(8,15,16) 113.5822 -DE/DX = 0.0 ! ! A34 A(8,15,17) 107.1051 -DE/DX = 0.0 ! ! A35 A(8,15,18) 67.9852 -DE/DX = 0.0 ! ! A36 A(16,15,17) 128.5878 -DE/DX = 0.0 ! ! A37 A(16,15,18) 139.3036 -DE/DX = 0.0 ! ! A38 A(16,15,19) 139.2975 -DE/DX = 0.0 ! ! A39 A(17,15,18) 84.4299 -DE/DX = 0.0 ! ! A40 A(17,15,19) 84.4304 -DE/DX = 0.0 ! ! A41 A(18,15,19) 52.2764 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0004 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 169.7409 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -169.7395 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.001 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.4518 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.5308 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 171.0227 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -9.9599 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 163.9635 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) 45.4523 -DE/DX = 0.0 ! ! D11 D(2,1,7,18) -36.8268 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -5.4189 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) -123.9301 -DE/DX = 0.0 ! ! D14 D(6,1,7,18) 153.7908 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -1.4524 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) 179.5304 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) -171.024 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) 9.9587 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -163.9616 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) -45.4512 -DE/DX = 0.0 ! ! D21 D(1,2,8,19) 36.8214 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 5.4214 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) 123.9318 -DE/DX = 0.0 ! ! D24 D(3,2,8,19) -153.7956 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 1.4897 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) -178.8019 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) -179.5352 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) 0.1731 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0002 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 179.7194 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) -179.7191 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0002 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -1.4898 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) 179.535 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) 178.8019 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) -0.1733 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) -50.4063 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) 58.5373 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) -153.6371 -DE/DX = 0.0 ! ! D40 D(1,7,15,19) -77.1666 -DE/DX = 0.0 ! ! D41 D(13,7,15,8) -175.4605 -DE/DX = 0.0 ! ! D42 D(13,7,15,16) -66.5169 -DE/DX = 0.0 ! ! D43 D(13,7,15,17) 81.3086 -DE/DX = 0.0 ! ! D44 D(13,7,15,19) 157.7791 -DE/DX = 0.0 ! ! D45 D(2,8,15,7) 50.4064 -DE/DX = 0.0 ! ! D46 D(2,8,15,16) -58.544 -DE/DX = 0.0 ! ! D47 D(2,8,15,17) 153.6363 -DE/DX = 0.0 ! ! D48 D(2,8,15,18) 77.1671 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 175.46 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) 66.5097 -DE/DX = 0.0 ! ! D51 D(14,8,15,17) -81.3101 -DE/DX = 0.0 ! ! D52 D(14,8,15,18) -157.7792 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-276|Freq|RPM6|ZDO|C8H8O2S1|DT2315|14-Dec-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-0.6529173408,-0.7219524286,-0.6582254754|C, -0.6574226548,0.7377892774,-0.6406520906|C,-1.8029574236,1.4107437761, -0.0417844469|C,-2.8501326169,0.7118396133,0.4589482537|C,-2.845663139 3,-0.7360345512,0.4415096856|C,-1.7942269305,-1.4161964775,-0.07582997 84|C,0.4890806425,-1.397472025,-1.0162210775|C,0.4803301049,1.42878461 16,-0.9822107002|H,-1.7885821244,2.5004643197,-0.0288817619|H,-3.71687 91685,1.2118445337,0.8900283814|H,-3.7092748962,-1.251618661,0.8603550 977|H,-1.7731215539,-2.5058021914,-0.0891732675|H,0.6095493746,-2.4522 051633,-0.7969211011|H,0.594307316,2.4786469035,-0.7375484143|S,1.8154 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EMILY DICKINSON POEMS NO. CLXXV Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 16:56:53 2017.