Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12136. 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 22-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\endo ts opt.c hk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine p op=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-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=4,14=-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=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ----------- endo ts opt ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.55643 -1.10608 0.26508 C 1.49224 -1.39048 -0.52374 C 0.51657 -0.36739 -0.88911 C 0.72801 0.97827 -0.37473 C 1.87138 1.21266 0.49564 C 2.75335 0.22714 0.79127 H -0.82735 -1.72901 -1.86328 H 3.28878 -1.86891 0.52945 H 1.32922 -2.39353 -0.91584 C -0.62845 -0.7084 -1.56857 C -0.21228 1.96355 -0.57353 H 1.99624 2.22094 0.89118 H 3.61776 0.40245 1.42736 H -0.91153 1.96377 -1.40406 S -2.06559 -0.28859 0.30717 O -1.75857 1.13317 0.38536 H -0.1847 2.89961 -0.02733 H -1.22565 0.00707 -2.11679 O -1.80353 -1.35074 1.21849 Add virtual bond connecting atoms O16 and C11 Dist= 3.78D+00. Add virtual bond connecting atoms O16 and H14 Dist= 4.06D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3548 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4468 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.09 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4602 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0892 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4561 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3744 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4559 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3764 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3552 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0903 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0875 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0808 calculate D2E/DX2 analytically ! ! R14 R(10,18) 1.0812 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0857 calculate D2E/DX2 analytically ! ! R16 R(11,16) 2.0 calculate D2E/DX2 analytically ! ! R17 R(11,17) 1.0841 calculate D2E/DX2 analytically ! ! R18 R(14,16) 2.1469 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4566 calculate D2E/DX2 analytically ! ! R20 R(15,19) 1.4239 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8036 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.4694 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.7263 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.5639 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3615 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0743 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5232 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4323 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.663 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.2948 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.7537 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.5031 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6294 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.1104 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.2558 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1475 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 118.0015 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8498 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.4953 calculate D2E/DX2 analytically ! ! A20 A(3,10,18) 123.1351 calculate D2E/DX2 analytically ! ! A21 A(7,10,18) 112.6418 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 123.4098 calculate D2E/DX2 analytically ! ! A23 A(4,11,16) 99.3065 calculate D2E/DX2 analytically ! ! A24 A(4,11,17) 121.8661 calculate D2E/DX2 analytically ! ! A25 A(14,11,17) 113.6799 calculate D2E/DX2 analytically ! ! A26 A(16,11,17) 97.8513 calculate D2E/DX2 analytically ! ! A27 A(16,15,19) 130.9168 calculate D2E/DX2 analytically ! ! A28 A(11,16,15) 122.8521 calculate D2E/DX2 analytically ! ! A29 A(14,16,15) 114.5841 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.8705 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.3208 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.4352 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.3734 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.1773 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.4257 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.8827 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.2797 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.06 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -172.967 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.7565 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 7.2166 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.6031 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -173.9576 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 171.3326 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -1.0219 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -1.1007 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,18) -161.0011 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -173.8338 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,18) 26.2658 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 2.3468 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -178.4073 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 174.7212 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -6.0329 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -25.9309 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,16) 61.1424 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,17) 166.5008 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 161.8835 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,16) -111.0432 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,17) -5.6847 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.4624 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 178.9502 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.3228 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.2646 calculate D2E/DX2 analytically ! ! D35 D(4,11,16,15) -40.0396 calculate D2E/DX2 analytically ! ! D36 D(17,11,16,15) -164.278 calculate D2E/DX2 analytically ! ! D37 D(19,15,16,11) 100.8029 calculate D2E/DX2 analytically ! ! D38 D(19,15,16,14) 133.9551 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 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 2.556426 -1.106083 0.265078 2 6 0 1.492236 -1.390475 -0.523737 3 6 0 0.516567 -0.367392 -0.889107 4 6 0 0.728007 0.978266 -0.374731 5 6 0 1.871375 1.212660 0.495635 6 6 0 2.753345 0.227137 0.791267 7 1 0 -0.827350 -1.729009 -1.863282 8 1 0 3.288775 -1.868910 0.529447 9 1 0 1.329221 -2.393530 -0.915835 10 6 0 -0.628449 -0.708401 -1.568569 11 6 0 -0.212277 1.963552 -0.573528 12 1 0 1.996240 2.220938 0.891180 13 1 0 3.617761 0.402449 1.427355 14 1 0 -0.911533 1.963771 -1.404064 15 16 0 -2.065588 -0.288590 0.307168 16 8 0 -1.758567 1.133174 0.385358 17 1 0 -0.184695 2.899608 -0.027325 18 1 0 -1.225649 0.007073 -2.116792 19 8 0 -1.803525 -1.350741 1.218490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354846 0.000000 3 C 2.457404 1.460179 0.000000 4 C 2.845520 2.493428 1.456051 0.000000 5 C 2.428790 2.821201 2.499916 1.455942 0.000000 6 C 1.446765 2.436452 2.860122 2.454738 1.355184 7 H 4.045725 2.699901 2.146889 3.458939 4.636920 8 H 1.090014 2.136738 3.457165 3.934651 3.392085 9 H 2.134972 1.089236 2.183199 3.467457 3.910343 10 C 3.696463 2.460529 1.374415 2.471855 3.768360 11 C 4.218013 3.762624 2.462540 1.376388 2.459381 12 H 3.431455 3.911306 3.472507 2.180637 1.090262 13 H 2.180135 3.396939 3.946651 3.453948 2.138787 14 H 4.923086 4.219484 2.781901 2.172289 3.452188 15 S 4.693941 3.816106 2.846894 3.142305 4.217695 16 O 4.862911 4.214615 3.008686 2.604761 3.632486 17 H 4.862592 4.632854 3.450757 2.155289 2.710481 18 H 4.606139 3.446428 2.163967 2.791910 4.227265 19 O 4.469678 3.728133 3.285083 3.790947 4.538550 6 7 8 9 10 6 C 0.000000 7 H 4.867701 0.000000 8 H 2.179139 4.763109 0.000000 9 H 3.436600 2.447456 2.490767 0.000000 10 C 4.228544 1.080767 4.592722 2.664243 0.000000 11 C 3.697664 3.959392 5.306758 4.634388 2.881430 12 H 2.135049 5.582276 4.304457 5.000353 4.639007 13 H 1.087454 5.927092 2.464456 4.306443 5.314118 14 H 4.611584 3.722176 6.005872 4.923964 2.692156 15 S 4.870569 2.884249 5.587130 4.177468 2.400000 16 O 4.619850 3.757078 5.874430 4.864687 2.913142 17 H 4.055154 5.020741 5.925686 5.576621 3.948427 18 H 4.933318 1.799136 5.558949 3.705746 1.081249 19 O 4.841207 3.254739 5.164765 3.931520 3.092103 11 12 13 14 15 11 C 0.000000 12 H 2.662548 0.000000 13 H 4.594537 2.494738 0.000000 14 H 1.085702 3.713411 5.564995 0.000000 15 S 3.046725 4.810119 5.833765 3.055043 0.000000 16 O 2.000001 3.941784 5.524909 2.146949 1.456636 17 H 1.084112 2.461853 4.776041 1.816451 3.716753 18 H 2.690055 4.932511 6.014642 2.106019 2.582343 19 O 4.089980 5.225154 5.701547 4.319656 1.423850 16 17 18 19 16 O 0.000000 17 H 2.401597 0.000000 18 H 2.795149 3.717017 0.000000 19 O 2.620298 4.715732 3.647150 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 -2.556426 -1.106083 -0.265078 2 6 0 -1.492236 -1.390475 0.523737 3 6 0 -0.516567 -0.367392 0.889107 4 6 0 -0.728007 0.978266 0.374731 5 6 0 -1.871375 1.212660 -0.495635 6 6 0 -2.753345 0.227137 -0.791267 7 1 0 0.827350 -1.729009 1.863282 8 1 0 -3.288775 -1.868910 -0.529447 9 1 0 -1.329221 -2.393530 0.915835 10 6 0 0.628449 -0.708401 1.568569 11 6 0 0.212277 1.963552 0.573528 12 1 0 -1.996240 2.220938 -0.891180 13 1 0 -3.617761 0.402449 -1.427355 14 1 0 0.911533 1.963771 1.404064 15 16 0 2.065588 -0.288590 -0.307168 16 8 0 1.758567 1.133174 -0.385358 17 1 0 0.184695 2.899608 0.027325 18 1 0 1.225649 0.007073 2.116792 19 8 0 1.803525 -1.350741 -1.218490 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6538947 0.8076182 0.6943875 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -4.830944995675 -2.090193663384 -0.500924737956 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 -2.819917369453 -2.627616759302 0.989719581556 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 -0.976170065494 -0.694270171179 1.680168818728 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 -1.375733630642 1.848654937521 0.708139049399 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 -3.536385997384 2.291595513801 -0.936614325976 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 -5.203067848834 0.429227030290 -1.495277842093 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 H7 Shell 7 S 6 bf 25 - 25 1.563464879923 -3.267353527284 3.521092774232 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 H8 Shell 8 S 6 bf 26 - 26 -6.214884112149 -3.531727710281 -1.000509745981 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 H9 Shell 9 S 6 bf 27 - 27 -2.511863759602 -4.523116021077 1.730677418808 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 C10 Shell 10 SP 6 bf 28 - 31 1.187596559742 -1.338683899274 2.964165916431 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 C11 Shell 11 SP 6 bf 32 - 35 0.401145710498 3.710575550375 1.083810935438 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 H12 Shell 12 S 6 bf 36 - 36 -3.772346554767 4.196964811528 -1.684086049208 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 -6.836577336992 0.760518780572 -2.697309958508 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 1.722548047296 3.710989333682 2.653296518941 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 3.903395724686 -0.545356218819 -0.580463310890 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 3.323210253291 2.141388396070 -0.728220997220 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 H17 Shell 17 S 6 bf 52 - 52 0.349023373610 5.479465038051 0.051636852478 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 H18 Shell 18 S 6 bf 53 - 53 2.316141074565 0.013365958947 4.000157246180 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 O19 Shell 19 SP 6 bf 54 - 57 3.408168323783 -2.552530695586 -2.302612309763 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 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 341.2112799057 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=1902523. 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) = -0.503971016087E-02 A.U. after 22 cycles NFock= 21 Conv=0.89D-08 -V/T= 0.9999 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=1.42D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=9.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.23D-04 Max=5.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.01D-05 Max=7.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.03D-05 Max=3.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.86D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.35D-06 Max=2.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.23D-07 Max=5.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.39D-07 Max=1.45D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=2.97D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.82D-09 Max=5.21D-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 -- -1.16902 -1.09741 -1.08409 -1.01328 -0.98676 Alpha occ. eigenvalues -- -0.90047 -0.84437 -0.77141 -0.75028 -0.71331 Alpha occ. eigenvalues -- -0.63109 -0.60886 -0.58878 -0.56833 -0.54588 Alpha occ. eigenvalues -- -0.53564 -0.52459 -0.51718 -0.50983 -0.49445 Alpha occ. eigenvalues -- -0.47790 -0.45354 -0.44418 -0.43186 -0.42727 Alpha occ. eigenvalues -- -0.39682 -0.37451 -0.34296 -0.30778 Alpha virt. eigenvalues -- -0.03033 -0.01398 0.01953 0.03311 0.04590 Alpha virt. eigenvalues -- 0.09472 0.10282 0.14431 0.14605 0.16293 Alpha virt. eigenvalues -- 0.17250 0.18421 0.18875 0.19557 0.20824 Alpha virt. eigenvalues -- 0.20996 0.21208 0.21601 0.21709 0.22555 Alpha virt. eigenvalues -- 0.22799 0.22945 0.23678 0.27935 0.28914 Alpha virt. eigenvalues -- 0.29466 0.30087 0.33087 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16902 -1.09741 -1.08409 -1.01328 -0.98676 1 1 C 1S 0.01453 -0.23497 -0.22788 0.37696 -0.14602 2 1PX 0.00820 -0.06743 -0.05684 0.01966 -0.08303 3 1PY 0.00434 -0.05893 -0.05216 0.06432 0.08526 4 1PZ 0.00329 -0.02744 -0.02264 -0.00488 -0.07990 5 2 C 1S 0.03084 -0.25816 -0.22635 0.15716 -0.36410 6 1PX 0.01307 -0.00159 0.01637 -0.15049 -0.04614 7 1PY 0.01317 -0.09195 -0.06972 0.00129 -0.01879 8 1PZ 0.00072 0.02601 0.03091 -0.09742 -0.02369 9 3 C 1S 0.08477 -0.34176 -0.21144 -0.26307 -0.32232 10 1PX 0.03073 0.02307 0.05367 -0.15028 -0.03512 11 1PY 0.00676 -0.03958 -0.00041 -0.08126 0.18349 12 1PZ -0.00875 0.03823 0.03580 -0.06067 -0.05967 13 4 C 1S 0.06216 -0.35078 -0.19480 -0.28611 0.27635 14 1PX 0.02264 -0.00059 0.05343 -0.16802 -0.03339 15 1PY -0.01657 0.04984 0.04802 -0.04321 0.19469 16 1PZ 0.00356 0.00449 0.01605 -0.08473 -0.09140 17 5 C 1S 0.02069 -0.26599 -0.21827 0.13599 0.38589 18 1PX 0.00940 -0.02911 0.00051 -0.13635 0.02575 19 1PY -0.00710 0.07769 0.07274 -0.10348 0.00993 20 1PZ 0.00601 -0.04205 -0.02384 -0.05861 0.01518 21 6 C 1S 0.01267 -0.23290 -0.22236 0.36196 0.18809 22 1PX 0.00736 -0.07880 -0.06521 0.03495 0.05522 23 1PY -0.00057 0.00560 0.01000 -0.05252 0.13107 24 1PZ 0.00432 -0.05422 -0.04717 0.03959 -0.00172 25 7 H 1S 0.02930 -0.05182 -0.02879 -0.10004 -0.14252 26 8 H 1S 0.00296 -0.06680 -0.06859 0.14430 -0.05936 27 9 H 1S 0.01094 -0.07809 -0.06953 0.04119 -0.16710 28 10 C 1S 0.08409 -0.17056 -0.06857 -0.29651 -0.31492 29 1PX 0.00207 0.07030 0.05248 0.06600 0.09927 30 1PY 0.01578 -0.04152 0.00214 -0.05889 0.02047 31 1PZ -0.04007 0.04618 0.02442 0.04088 0.04544 32 11 C 1S 0.04140 -0.20485 -0.04626 -0.35320 0.30489 33 1PX 0.00171 0.04248 0.05625 0.05051 -0.08530 34 1PY -0.02970 0.08132 0.01850 0.08234 -0.02124 35 1PZ -0.00319 0.01282 0.00112 -0.01345 -0.04185 36 12 H 1S 0.00588 -0.08374 -0.06636 0.03088 0.17907 37 13 H 1S 0.00245 -0.06555 -0.06614 0.13691 0.07582 38 14 H 1S 0.02419 -0.08633 -0.00056 -0.15689 0.09353 39 15 S 1S 0.62326 0.02771 0.07654 0.04021 -0.00955 40 1PX -0.12319 0.02804 -0.00988 0.03339 0.01435 41 1PY 0.00567 -0.25351 0.36553 0.08242 -0.00098 42 1PZ -0.18711 -0.12433 0.08938 -0.04415 -0.04276 43 1D 0 -0.02091 0.01946 -0.03403 -0.01143 -0.00006 44 1D+1 0.01237 0.00989 -0.00697 0.00382 0.00404 45 1D-1 0.05863 0.03712 -0.03951 -0.00508 0.00741 46 1D+2 -0.07923 0.00188 -0.02807 -0.01926 -0.00347 47 1D-2 -0.00302 0.02198 -0.03038 -0.00465 -0.00162 48 16 O 1S 0.38328 -0.31792 0.54716 0.14541 0.03031 49 1PX 0.02342 0.00855 0.04521 0.06720 -0.02934 50 1PY -0.22877 0.07784 -0.16832 -0.06712 0.02110 51 1PZ -0.00633 -0.03908 0.02215 -0.03834 0.00624 52 17 H 1S 0.00987 -0.06920 -0.01591 -0.12481 0.14487 53 18 H 1S 0.03979 -0.07226 -0.01003 -0.13592 -0.09934 54 19 O 1S 0.49438 0.36643 -0.39377 -0.03133 0.05566 55 1PX 0.03370 0.03368 -0.02685 0.00767 0.00789 56 1PY 0.22214 0.08317 -0.06419 0.00867 0.01197 57 1PZ 0.16158 0.07985 -0.08446 -0.01301 -0.00124 6 7 8 9 10 O O O O O Eigenvalues -- -0.90047 -0.84437 -0.77141 -0.75028 -0.71331 1 1 C 1S 0.31328 0.26135 0.11789 0.12540 0.20582 2 1PX 0.07210 -0.16473 -0.13274 0.00525 -0.05588 3 1PY -0.14456 0.06654 0.14122 -0.11559 -0.13226 4 1PZ 0.09167 -0.13107 -0.12840 0.03589 0.00352 5 2 C 1S 0.27605 -0.20351 -0.30066 -0.00748 -0.13454 6 1PX -0.16802 -0.11168 -0.02653 -0.14015 -0.19831 7 1PY -0.04859 -0.06575 0.18081 -0.08006 -0.05563 8 1PZ -0.09372 -0.06078 -0.06741 -0.07687 -0.11238 9 3 C 1S -0.14722 -0.17042 0.18266 -0.17263 -0.14332 10 1PX -0.14023 0.22420 0.00332 0.04952 0.10432 11 1PY 0.02207 -0.01759 0.31447 0.05187 0.13713 12 1PZ -0.08251 0.13555 -0.07978 -0.01188 0.04938 13 4 C 1S 0.09032 -0.21300 0.23136 0.10682 0.17621 14 1PX 0.14509 0.17344 0.08716 -0.06479 -0.11983 15 1PY 0.13840 0.12661 -0.24919 0.10584 0.04518 16 1PZ 0.04604 0.07035 0.14025 -0.06663 -0.09906 17 5 C 1S -0.30390 -0.16249 -0.28141 0.08639 0.10877 18 1PX 0.13161 -0.15456 0.05653 0.12526 0.20282 19 1PY 0.05924 -0.03973 -0.16813 0.08484 0.08352 20 1PZ 0.06796 -0.09701 0.09148 0.06220 0.11417 21 6 C 1S -0.24749 0.31552 0.09506 -0.15426 -0.20238 22 1PX -0.04612 -0.12392 -0.07290 0.04302 0.06890 23 1PY -0.20786 -0.13847 -0.22954 -0.03735 -0.10529 24 1PZ 0.03023 -0.04354 0.02098 0.04019 0.07921 25 7 H 1S -0.14382 0.16245 -0.17522 0.06993 0.15370 26 8 H 1S 0.15719 0.17323 0.06634 0.09756 0.17378 27 9 H 1S 0.11523 -0.07627 -0.25228 0.01165 -0.07219 28 10 C 1S -0.32406 0.33173 -0.16159 0.09463 0.24591 29 1PX 0.03317 0.08928 -0.05476 0.15559 0.12360 30 1PY 0.00042 0.01783 0.14704 -0.00300 -0.00022 31 1PZ 0.01371 0.05904 -0.07572 0.03029 0.13401 32 11 C 1S 0.37497 0.26061 -0.14931 -0.06622 -0.21952 33 1PX -0.00955 0.09751 -0.04996 -0.14227 -0.11463 34 1PY 0.00538 0.05612 -0.17889 -0.03758 -0.12162 35 1PZ -0.00157 0.05474 0.04624 -0.01225 -0.08657 36 12 H 1S -0.12708 -0.06167 -0.24591 0.06420 0.05755 37 13 H 1S -0.11891 0.20050 0.04892 -0.10781 -0.16460 38 14 H 1S 0.16220 0.18906 -0.07500 -0.08776 -0.17906 39 15 S 1S -0.04443 0.02185 0.04313 0.44051 -0.27444 40 1PX 0.01137 -0.03047 -0.00418 0.02033 -0.01991 41 1PY -0.00224 -0.03938 0.01787 0.00702 0.00121 42 1PZ -0.04553 0.07193 -0.01181 0.08317 -0.00112 43 1D 0 0.00020 0.00732 -0.00238 -0.00034 0.00059 44 1D+1 0.00431 -0.00492 0.00014 -0.00457 -0.00092 45 1D-1 0.00895 0.00411 -0.00190 -0.01378 -0.00280 46 1D+2 -0.00147 0.01065 0.00057 0.00581 -0.00611 47 1D-2 -0.00215 0.00089 -0.00236 -0.00052 0.00125 48 16 O 1S 0.05772 -0.03798 -0.08408 -0.43780 0.25375 49 1PX -0.04907 -0.05565 0.01651 0.08358 -0.00880 50 1PY 0.05014 0.04194 -0.06844 -0.27274 0.12741 51 1PZ 0.01941 0.06342 -0.01196 0.00558 -0.04005 52 17 H 1S 0.17402 0.12978 -0.17616 -0.04824 -0.13997 53 18 H 1S -0.13073 0.21426 -0.06693 0.10313 0.18804 54 19 O 1S 0.06807 -0.00703 -0.05023 -0.42194 0.27526 55 1PX 0.00507 -0.00857 0.00205 0.03640 -0.03503 56 1PY 0.00355 -0.00907 0.02141 0.14604 -0.13325 57 1PZ -0.01013 0.01987 0.00578 0.14734 -0.10627 11 12 13 14 15 O O O O O Eigenvalues -- -0.63109 -0.60886 -0.58878 -0.56833 -0.54588 1 1 C 1S -0.03342 -0.02676 0.18299 0.02279 -0.02888 2 1PX 0.26310 0.10549 -0.11327 -0.04011 -0.11148 3 1PY 0.20980 -0.25198 -0.13343 -0.01329 -0.09888 4 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53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.70618 52 17 H 1S 0.00000 0.85425 53 18 H 1S 0.00000 0.00000 0.83001 54 19 O 1S 0.00000 0.00000 0.00000 1.87424 55 1PX 0.00000 0.00000 0.00000 0.00000 1.63918 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.48071 57 1PZ 0.00000 1.61352 Gross orbital populations: 1 1 1 C 1S 1.10787 2 1PX 0.99770 3 1PY 1.00534 4 1PZ 0.94634 5 2 C 1S 1.11254 6 1PX 1.01280 7 1PY 1.06898 8 1PZ 1.05192 9 3 C 1S 1.08817 10 1PX 0.90069 11 1PY 0.92944 12 1PZ 0.88346 13 4 C 1S 1.08674 14 1PX 1.01384 15 1PY 0.99473 16 1PZ 1.07666 17 5 C 1S 1.10809 18 1PX 0.95985 19 1PY 1.04485 20 1PZ 0.95742 21 6 C 1S 1.10532 22 1PX 1.06270 23 1PY 0.98834 24 1PZ 1.06047 25 7 H 1S 0.82810 26 8 H 1S 0.85883 27 9 H 1S 0.83938 28 10 C 1S 1.12686 29 1PX 1.09803 30 1PY 1.16675 31 1PZ 1.14587 32 11 C 1S 1.13774 33 1PX 0.91840 34 1PY 1.02172 35 1PZ 0.99229 36 12 H 1S 0.85890 37 13 H 1S 0.84699 38 14 H 1S 0.85343 39 15 S 1S 1.87978 40 1PX 0.83413 41 1PY 0.77681 42 1PZ 0.85165 43 1D 0 0.06879 44 1D+1 0.01778 45 1D-1 0.13774 46 1D+2 0.17702 47 1D-2 0.07568 48 16 O 1S 1.88432 49 1PX 1.61346 50 1PY 1.42723 51 1PZ 1.70618 52 17 H 1S 0.85425 53 18 H 1S 0.83001 54 19 O 1S 1.87424 55 1PX 1.63918 56 1PY 1.48071 57 1PZ 1.61352 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.057247 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.246242 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.801761 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.171973 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.070216 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.216828 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 H 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 O 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 H 0.828098 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858827 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839375 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.537514 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.070145 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858898 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 H 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 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 0.846987 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.853429 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.819372 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.631183 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.854248 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.830012 19 O 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 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.607644 Mulliken charges: 1 1 C -0.057247 2 C -0.246242 3 C 0.198239 4 C -0.171973 5 C -0.070216 6 C -0.216828 7 H 0.171902 8 H 0.141173 9 H 0.160625 10 C -0.537514 11 C -0.070145 12 H 0.141102 13 H 0.153013 14 H 0.146571 15 S 1.180628 16 O -0.631183 17 H 0.145752 18 H 0.169988 19 O -0.607644 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.083927 2 C -0.085617 3 C 0.198239 4 C -0.171973 5 C 0.070885 6 C -0.063815 10 C -0.195624 11 C 0.222178 15 S 1.180628 16 O -0.631183 19 O -0.607644 APT charges: 1 1 C -0.057247 2 C -0.246242 3 C 0.198239 4 C -0.171973 5 C -0.070216 6 C -0.216828 7 H 0.171902 8 H 0.141173 9 H 0.160625 10 C -0.537514 11 C -0.070145 12 H 0.141102 13 H 0.153013 14 H 0.146571 15 S 1.180628 16 O -0.631183 17 H 0.145752 18 H 0.169988 19 O -0.607644 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.083927 2 C -0.085617 3 C 0.198239 4 C -0.171973 5 C 0.070885 6 C -0.063815 10 C -0.195624 11 C 0.222178 15 S 1.180628 16 O -0.631183 19 O -0.607644 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0127 Y= 1.5145 Z= 2.2670 Tot= 2.7264 N-N= 3.412112799057D+02 E-N=-6.110090630701D+02 KE=-3.439992356149D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.169020 -0.906450 2 O -1.097406 -1.033408 3 O -1.084090 -0.944682 4 O -1.013280 -1.014679 5 O -0.986764 -1.004263 6 O -0.900465 -0.909881 7 O -0.844367 -0.861785 8 O -0.771410 -0.776678 9 O -0.750276 -0.653045 10 O -0.713310 -0.690788 11 O -0.631086 -0.622613 12 O -0.608857 -0.580434 13 O -0.588785 -0.605363 14 O -0.568329 -0.457576 15 O -0.545880 -0.406141 16 O -0.535637 -0.429998 17 O -0.524595 -0.526201 18 O -0.517178 -0.451081 19 O -0.509832 -0.514637 20 O -0.494446 -0.485264 21 O -0.477897 -0.438774 22 O -0.453540 -0.429460 23 O -0.444184 -0.350537 24 O -0.431860 -0.407455 25 O -0.427269 -0.314952 26 O -0.396819 -0.382239 27 O -0.374506 -0.369913 28 O -0.342962 -0.289944 29 O -0.307778 -0.341719 30 V -0.030328 -0.296790 31 V -0.013979 -0.160461 32 V 0.019530 -0.126775 33 V 0.033111 -0.274796 34 V 0.045903 -0.211179 35 V 0.094718 -0.191745 36 V 0.102818 -0.080705 37 V 0.144314 -0.215837 38 V 0.146050 -0.210289 39 V 0.162933 -0.227699 40 V 0.172501 -0.198298 41 V 0.184207 -0.224638 42 V 0.188753 -0.202091 43 V 0.195573 -0.213404 44 V 0.208237 -0.227305 45 V 0.209960 -0.232139 46 V 0.212082 -0.258867 47 V 0.216010 -0.240535 48 V 0.217090 -0.243079 49 V 0.225551 -0.220706 50 V 0.227993 -0.215098 51 V 0.229454 -0.234126 52 V 0.236780 -0.245647 53 V 0.279351 -0.062794 54 V 0.289137 -0.120846 55 V 0.294656 -0.097888 56 V 0.300870 -0.102328 57 V 0.330871 -0.038854 Total kinetic energy from orbitals=-3.439992356149D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 100.525 4.374 122.624 18.097 2.117 54.306 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 0.000031237 -0.000063301 0.000005446 2 6 -0.000032755 -0.000022317 -0.000030566 3 6 0.000011009 0.000047173 0.000037389 4 6 -0.000107133 0.000042043 -0.000046012 5 6 -0.000013258 0.000004442 -0.000006765 6 6 0.000023008 0.000051335 0.000029613 7 1 -0.000023731 -0.000003052 -0.000021424 8 1 0.000007826 0.000009861 0.000009715 9 1 -0.000004006 -0.000005900 -0.000007932 10 6 -0.003498696 0.001113427 0.004613655 11 6 -0.000389662 -0.000464363 0.000309974 12 1 -0.000010402 0.000010351 0.000014564 13 1 0.000014543 -0.000008641 -0.000008134 14 1 -0.000036510 0.000006784 0.000035134 15 16 0.003614849 -0.001124607 -0.004541407 16 8 0.000468976 0.000411592 -0.000345391 17 1 -0.000023487 0.000009186 -0.000003122 18 1 0.000008546 -0.000026015 -0.000027222 19 8 -0.000040355 0.000012001 -0.000017515 ------------------------------------------------------------------- Cartesian Forces: Max 0.004613655 RMS 0.001113984 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013171959 RMS 0.002908536 Search for a saddle point. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07829 0.00689 0.00838 0.00903 0.01111 Eigenvalues --- 0.01646 0.01665 0.01985 0.02262 0.02311 Eigenvalues --- 0.02471 0.02707 0.02913 0.03044 0.03307 Eigenvalues --- 0.03710 0.06389 0.07587 0.07894 0.08569 Eigenvalues --- 0.09471 0.10295 0.10805 0.10944 0.11159 Eigenvalues --- 0.11263 0.13784 0.14837 0.14990 0.16494 Eigenvalues --- 0.19220 0.20765 0.24382 0.26264 0.26369 Eigenvalues --- 0.26795 0.27166 0.27484 0.27948 0.28064 Eigenvalues --- 0.29649 0.40530 0.41380 0.43054 0.46015 Eigenvalues --- 0.48817 0.57153 0.63815 0.66509 0.70477 Eigenvalues --- 0.80645 Eigenvectors required to have negative eigenvalues: R16 D20 D25 D28 D18 1 -0.65443 0.29122 -0.28104 -0.23783 0.22291 R19 R18 R7 A27 R9 1 0.20434 -0.16479 0.16328 -0.13872 0.13647 RFO step: Lambda0=1.588316328D-03 Lambda=-2.42098731D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03994328 RMS(Int)= 0.00080659 Iteration 2 RMS(Cart)= 0.00122416 RMS(Int)= 0.00027070 Iteration 3 RMS(Cart)= 0.00000182 RMS(Int)= 0.00027070 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56029 0.00041 0.00000 -0.00164 -0.00164 2.55865 R2 2.73399 0.00069 0.00000 0.00362 0.00362 2.73761 R3 2.05983 0.00000 0.00000 0.00020 0.00020 2.06003 R4 2.75934 -0.00023 0.00000 0.00084 0.00084 2.76018 R5 2.05836 0.00001 0.00000 0.00073 0.00073 2.05909 R6 2.75154 -0.00276 0.00000 0.00804 0.00804 2.75958 R7 2.59727 0.00040 0.00000 0.00030 0.00030 2.59756 R8 2.75133 -0.00034 0.00000 0.00769 0.00769 2.75902 R9 2.60100 -0.00262 0.00000 -0.01613 -0.01613 2.58487 R10 2.56093 0.00032 0.00000 -0.00327 -0.00327 2.55766 R11 2.06030 0.00001 0.00000 0.00023 0.00023 2.06052 R12 2.05499 0.00001 0.00000 0.00075 0.00075 2.05574 R13 2.04235 0.00001 0.00000 0.00358 0.00358 2.04594 R14 2.04326 -0.00001 0.00000 0.00487 0.00487 2.04814 R15 2.05168 -0.00015 0.00000 -0.00297 -0.00275 2.04893 R16 3.77945 -0.00425 0.00000 0.19081 0.19078 3.97024 R17 2.04868 0.00001 0.00000 -0.00211 -0.00211 2.04656 R18 4.05715 -0.00080 0.00000 0.02365 0.02357 4.08071 R19 2.75264 0.00058 0.00000 -0.00982 -0.00982 2.74282 R20 2.69069 -0.00003 0.00000 0.00429 0.00429 2.69497 A1 2.10842 0.00005 0.00000 0.00008 0.00008 2.10850 A2 2.12004 -0.00001 0.00000 0.00103 0.00103 2.12107 A3 2.05471 -0.00004 0.00000 -0.00111 -0.00111 2.05360 A4 2.12169 -0.00080 0.00000 0.00081 0.00081 2.12250 A5 2.11816 0.00041 0.00000 -0.00004 -0.00004 2.11812 A6 2.04333 0.00039 0.00000 -0.00077 -0.00077 2.04256 A7 2.05117 0.00058 0.00000 0.00096 0.00096 2.05213 A8 2.10194 0.00274 0.00000 -0.00034 -0.00034 2.10160 A9 2.12342 -0.00354 0.00000 -0.00102 -0.00102 2.12239 A10 2.06463 0.00112 0.00000 -0.00415 -0.00416 2.06048 A11 2.10755 -0.00671 0.00000 0.00572 0.00572 2.11327 A12 2.10318 0.00540 0.00000 -0.00086 -0.00086 2.10231 A13 2.12283 -0.00100 0.00000 0.00111 0.00112 2.12395 A14 2.04396 0.00049 0.00000 -0.00280 -0.00280 2.04116 A15 2.11631 0.00050 0.00000 0.00170 0.00170 2.11802 A16 2.09697 0.00000 0.00000 0.00130 0.00130 2.09827 A17 2.05951 -0.00001 0.00000 -0.00201 -0.00201 2.05750 A18 2.12668 0.00002 0.00000 0.00071 0.00071 2.12739 A19 2.12049 0.00002 0.00000 -0.00249 -0.00269 2.11780 A20 2.14911 0.00001 0.00000 -0.00584 -0.00604 2.14307 A21 1.96597 -0.00004 0.00000 -0.00233 -0.00254 1.96343 A22 2.15391 0.00146 0.00000 0.01334 0.01193 2.16584 A23 1.73323 -0.01317 0.00000 -0.03264 -0.03247 1.70076 A24 2.12696 0.00098 0.00000 0.00619 0.00559 2.13255 A25 1.98409 -0.00183 0.00000 -0.00477 -0.00580 1.97828 A26 1.70783 0.00972 0.00000 0.03504 0.03517 1.74300 A27 2.28493 0.00006 0.00000 -0.00809 -0.00809 2.27684 A28 2.14417 -0.00965 0.00000 -0.02257 -0.02331 2.12086 A29 1.99987 -0.00698 0.00000 -0.00994 -0.00893 1.99094 D1 0.01519 0.00063 0.00000 -0.00041 -0.00041 0.01478 D2 -3.12974 0.00123 0.00000 0.00133 0.00133 -3.12841 D3 -3.13174 -0.00012 0.00000 -0.00062 -0.00062 -3.13235 D4 0.00652 0.00047 0.00000 0.00112 0.00112 0.00764 D5 -0.00310 -0.00049 0.00000 0.00038 0.00039 -0.00271 D6 3.13157 -0.00060 0.00000 -0.00002 -0.00002 3.13155 D7 -3.13955 0.00024 0.00000 0.00058 0.00058 -3.13897 D8 -0.00488 0.00013 0.00000 0.00018 0.00017 -0.00471 D9 0.00105 0.00037 0.00000 -0.00148 -0.00149 -0.00044 D10 -3.01884 0.00255 0.00000 0.00221 0.00221 -3.01664 D11 -3.13734 -0.00020 0.00000 -0.00316 -0.00316 -3.14050 D12 0.12595 0.00198 0.00000 0.00054 0.00054 0.12649 D13 -0.02798 -0.00149 0.00000 0.00343 0.00343 -0.02455 D14 -3.03613 -0.00031 0.00000 -0.00252 -0.00253 -3.03866 D15 2.99032 -0.00323 0.00000 -0.00026 -0.00026 2.99006 D16 -0.01784 -0.00205 0.00000 -0.00621 -0.00622 -0.02405 D17 -0.01921 -0.00098 0.00000 -0.02551 -0.02547 -0.04468 D18 -2.81000 -0.00096 0.00000 0.01301 0.01298 -2.79702 D19 -3.03397 0.00098 0.00000 -0.02180 -0.02177 -3.05574 D20 0.45842 0.00100 0.00000 0.01671 0.01668 0.47511 D21 0.04096 0.00166 0.00000 -0.00360 -0.00360 0.03736 D22 -3.11379 0.00108 0.00000 -0.00192 -0.00192 -3.11571 D23 3.04946 -0.00048 0.00000 0.00286 0.00284 3.05230 D24 -0.10529 -0.00106 0.00000 0.00454 0.00453 -0.10077 D25 -0.45258 -0.00154 0.00000 0.07282 0.07286 -0.37972 D26 1.06714 -0.00807 0.00000 -0.03597 -0.03594 1.03120 D27 2.90599 -0.00490 0.00000 -0.01342 -0.01347 2.89251 D28 2.82540 0.00002 0.00000 0.06697 0.06700 2.89240 D29 -1.93807 -0.00651 0.00000 -0.04182 -0.04180 -1.97987 D30 -0.09922 -0.00334 0.00000 -0.01927 -0.01934 -0.11856 D31 -0.02552 -0.00066 0.00000 0.00161 0.00161 -0.02391 D32 3.12327 -0.00054 0.00000 0.00204 0.00204 3.12531 D33 3.12977 -0.00005 0.00000 -0.00011 -0.00011 3.12966 D34 -0.00462 0.00006 0.00000 0.00032 0.00032 -0.00430 D35 -0.69882 0.00023 0.00000 0.00379 0.00302 -0.69580 D36 -2.86719 0.00002 0.00000 -0.00387 -0.00348 -2.87067 D37 1.75934 0.00086 0.00000 0.02126 0.02171 1.78106 D38 2.33796 -0.00080 0.00000 0.00805 0.00759 2.34555 Item Value Threshold Converged? Maximum Force 0.013172 0.000450 NO RMS Force 0.002909 0.000300 NO Maximum Displacement 0.138667 0.001800 NO RMS Displacement 0.040743 0.001200 NO Predicted change in Energy=-4.448527D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.543663 -1.105202 0.278799 2 6 0 1.472431 -1.385883 -0.500266 3 6 0 0.507858 -0.355341 -0.875773 4 6 0 0.737498 0.998676 -0.379392 5 6 0 1.893854 1.227348 0.482107 6 6 0 2.761830 0.234237 0.785735 7 1 0 -0.847069 -1.713589 -1.839650 8 1 0 3.267363 -1.873571 0.551243 9 1 0 1.293042 -2.392683 -0.876368 10 6 0 -0.645982 -0.692065 -1.542645 11 6 0 -0.180277 1.991661 -0.586002 12 1 0 2.034155 2.239503 0.862617 13 1 0 3.632619 0.404495 1.415143 14 1 0 -0.928157 1.974333 -1.370835 15 16 0 -2.053538 -0.350735 0.258339 16 8 0 -1.799612 1.072506 0.387108 17 1 0 -0.147026 2.929524 -0.045462 18 1 0 -1.228166 0.026405 -2.107927 19 8 0 -1.782166 -1.424121 1.157237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353980 0.000000 3 C 2.457607 1.460624 0.000000 4 C 2.849868 2.498171 1.460305 0.000000 5 C 2.429892 2.823407 2.503943 1.460011 0.000000 6 C 1.448681 2.437445 2.861573 2.457602 1.353455 7 H 4.044135 2.698411 2.147026 3.464042 4.642448 8 H 1.090119 2.136654 3.457783 3.939048 3.392198 9 H 2.134496 1.089624 2.183410 3.472309 3.912934 10 C 3.696239 2.460816 1.374572 2.475031 3.772869 11 C 4.214058 3.761196 2.462908 1.367852 2.455006 12 H 3.433292 3.913619 3.476320 2.182558 1.090381 13 H 2.180892 3.397154 3.948390 3.457619 2.137977 14 H 4.925278 4.220399 2.781116 2.170086 3.457619 15 S 4.658744 3.752262 2.801246 3.165043 4.257032 16 O 4.859854 4.187765 2.992997 2.651396 3.697931 17 H 4.860449 4.631654 3.450888 2.149899 2.709414 18 H 4.604746 3.445628 2.162802 2.792307 4.230550 19 O 4.425625 3.652558 3.243398 3.818361 4.582489 6 7 8 9 10 6 C 0.000000 7 H 4.869376 0.000000 8 H 2.180231 4.761357 0.000000 9 H 3.438115 2.443186 2.491083 0.000000 10 C 4.229962 1.082663 4.592886 2.663803 0.000000 11 C 3.691368 3.968012 5.302789 4.634378 2.886941 12 H 2.134600 5.588438 4.305246 5.003046 4.643546 13 H 1.087849 5.928538 2.463599 4.306838 5.315768 14 H 4.614622 3.718485 6.008589 4.924333 2.686786 15 S 4.879355 2.777498 5.542275 4.081263 2.311117 16 O 4.654928 3.691627 5.863493 4.813358 2.858062 17 H 4.051778 5.026695 5.923160 5.575849 3.950496 18 H 4.933208 1.801329 5.557956 3.704756 1.083826 19 O 4.851398 3.152702 5.105583 3.811898 3.019302 11 12 13 14 15 11 C 0.000000 12 H 2.657750 0.000000 13 H 4.589319 2.495521 0.000000 14 H 1.084245 3.719398 5.570166 0.000000 15 S 3.115901 4.876856 5.851577 3.053954 0.000000 16 O 2.100960 4.035563 5.568863 2.159419 1.451440 17 H 1.082994 2.461359 4.774395 1.810848 3.806204 18 H 2.697509 4.936059 6.015165 2.104218 2.534302 19 O 4.156018 5.298420 5.721036 4.320876 1.426119 16 17 18 19 16 O 0.000000 17 H 2.523227 0.000000 18 H 2.765154 3.721656 0.000000 19 O 2.612767 4.803581 3.615555 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 -2.511284 -1.173828 -0.225896 2 6 0 -1.421602 -1.401637 0.544791 3 6 0 -0.484281 -0.332895 0.880412 4 6 0 -0.762111 1.000285 0.353220 5 6 0 -1.936370 1.171414 -0.497346 6 6 0 -2.777340 0.144863 -0.763433 7 1 0 0.924581 -1.624025 1.859092 8 1 0 -3.214562 -1.970623 -0.468541 9 1 0 -1.206292 -2.392501 0.943678 10 6 0 0.688189 -0.617075 1.539203 11 6 0 0.127338 2.025730 0.521627 12 1 0 -2.112838 2.168705 -0.901328 13 1 0 -3.661293 0.272288 -1.384566 14 1 0 0.885819 2.051372 1.295989 15 16 0 2.060373 -0.279517 -0.289575 16 8 0 1.761052 1.131552 -0.450718 17 1 0 0.058007 2.947927 -0.041952 18 1 0 1.255481 0.133088 2.077827 19 8 0 1.810185 -1.383438 -1.157089 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6591244 0.8138375 0.6904497 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 341.2626681886 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: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\endo ts opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999789 0.017157 -0.003723 -0.010694 Ang= 2.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.539193979324E-02 A.U. after 16 cycles NFock= 15 Conv=0.43D-08 -V/T= 0.9998 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 0.000161751 0.000225459 0.000175664 2 6 -0.000264325 0.000138137 -0.000222816 3 6 0.001157376 0.000345836 0.000286034 4 6 0.001057126 -0.001205974 0.000261883 5 6 -0.000284723 0.000119737 -0.000323120 6 6 0.000119621 -0.000330463 -0.000012614 7 1 0.000210368 -0.000141019 -0.000355562 8 1 -0.000004549 -0.000003175 -0.000000615 9 1 -0.000002437 -0.000004894 0.000014204 10 6 -0.000857086 -0.000096575 0.000069272 11 6 -0.001542397 0.000158401 0.000547506 12 1 0.000000950 -0.000005498 0.000003990 13 1 -0.000012903 -0.000000757 0.000003042 14 1 0.000049651 -0.000011280 -0.000281351 15 16 -0.000581366 -0.000850091 0.000155004 16 8 0.000290479 0.001356628 0.000080708 17 1 0.000237153 0.000378276 -0.000157790 18 1 0.000218244 0.000073835 -0.000432912 19 8 0.000047067 -0.000146584 0.000189474 ------------------------------------------------------------------- Cartesian Forces: Max 0.001542397 RMS 0.000459157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001830339 RMS 0.000434887 Search for a saddle point. Step number 2 out of a maximum of 97 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 --- -0.08142 0.00688 0.00838 0.00901 0.01111 Eigenvalues --- 0.01649 0.01673 0.01974 0.02275 0.02310 Eigenvalues --- 0.02633 0.02705 0.02887 0.03046 0.03274 Eigenvalues --- 0.03706 0.06379 0.07649 0.07892 0.08550 Eigenvalues --- 0.09474 0.10295 0.10805 0.10944 0.11159 Eigenvalues --- 0.11263 0.13782 0.14837 0.14994 0.16494 Eigenvalues --- 0.19240 0.21006 0.24394 0.26264 0.26367 Eigenvalues --- 0.26796 0.27159 0.27485 0.27952 0.28064 Eigenvalues --- 0.29641 0.40535 0.41412 0.43071 0.46012 Eigenvalues --- 0.48927 0.57362 0.63815 0.66510 0.70488 Eigenvalues --- 0.81047 Eigenvectors required to have negative eigenvalues: R16 D25 D20 D28 D18 1 -0.66174 -0.28443 0.28261 -0.23769 0.21341 R19 R18 R7 A27 R9 1 0.20077 -0.16452 0.16148 -0.13488 0.13282 RFO step: Lambda0=2.294035472D-07 Lambda=-4.57275709D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00622563 RMS(Int)= 0.00001776 Iteration 2 RMS(Cart)= 0.00002210 RMS(Int)= 0.00000417 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000417 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55865 0.00013 0.00000 0.00024 0.00024 2.55889 R2 2.73761 -0.00028 0.00000 -0.00028 -0.00028 2.73733 R3 2.06003 0.00000 0.00000 -0.00001 -0.00001 2.06001 R4 2.76018 -0.00020 0.00000 -0.00030 -0.00030 2.75988 R5 2.05909 0.00000 0.00000 -0.00008 -0.00008 2.05901 R6 2.75958 -0.00015 0.00000 -0.00053 -0.00053 2.75905 R7 2.59756 0.00075 0.00000 -0.00013 -0.00013 2.59744 R8 2.75902 -0.00023 0.00000 -0.00105 -0.00105 2.75797 R9 2.58487 0.00157 0.00000 0.00184 0.00184 2.58670 R10 2.55766 0.00017 0.00000 0.00042 0.00042 2.55808 R11 2.06052 0.00000 0.00000 -0.00003 -0.00003 2.06049 R12 2.05574 -0.00001 0.00000 -0.00009 -0.00009 2.05565 R13 2.04594 0.00019 0.00000 0.00013 0.00013 2.04606 R14 2.04814 0.00016 0.00000 -0.00018 -0.00018 2.04795 R15 2.04893 0.00018 0.00000 0.00080 0.00080 2.04973 R16 3.97024 0.00017 0.00000 -0.00558 -0.00559 3.96465 R17 2.04656 0.00026 0.00000 0.00055 0.00055 2.04711 R18 4.08071 0.00005 0.00000 0.00037 0.00037 4.08108 R19 2.74282 0.00104 0.00000 0.00158 0.00158 2.74441 R20 2.69497 0.00024 0.00000 -0.00039 -0.00039 2.69458 A1 2.10850 -0.00006 0.00000 0.00015 0.00015 2.10864 A2 2.12107 0.00002 0.00000 -0.00018 -0.00018 2.12089 A3 2.05360 0.00003 0.00000 0.00004 0.00004 2.05364 A4 2.12250 0.00005 0.00000 -0.00029 -0.00029 2.12221 A5 2.11812 -0.00003 0.00000 0.00003 0.00003 2.11814 A6 2.04256 -0.00002 0.00000 0.00027 0.00027 2.04283 A7 2.05213 0.00003 0.00000 -0.00005 -0.00005 2.05208 A8 2.10160 -0.00018 0.00000 0.00092 0.00092 2.10252 A9 2.12239 0.00018 0.00000 -0.00068 -0.00068 2.12172 A10 2.06048 -0.00005 0.00000 0.00066 0.00066 2.06114 A11 2.11327 0.00057 0.00000 -0.00122 -0.00122 2.11204 A12 2.10231 -0.00050 0.00000 0.00101 0.00100 2.10332 A13 2.12395 0.00009 0.00000 -0.00035 -0.00035 2.12360 A14 2.04116 -0.00004 0.00000 0.00041 0.00041 2.04157 A15 2.11802 -0.00005 0.00000 -0.00006 -0.00006 2.11796 A16 2.09827 -0.00006 0.00000 -0.00005 -0.00005 2.09821 A17 2.05750 0.00003 0.00000 0.00016 0.00016 2.05766 A18 2.12739 0.00003 0.00000 -0.00010 -0.00010 2.12729 A19 2.11780 -0.00013 0.00000 -0.00029 -0.00029 2.11751 A20 2.14307 -0.00015 0.00000 -0.00017 -0.00017 2.14290 A21 1.96343 0.00004 0.00000 -0.00055 -0.00055 1.96287 A22 2.16584 -0.00029 0.00000 -0.00232 -0.00233 2.16350 A23 1.70076 0.00183 0.00000 0.00482 0.00483 1.70558 A24 2.13255 -0.00006 0.00000 0.00087 0.00085 2.13340 A25 1.97828 0.00025 0.00000 0.00022 0.00020 1.97848 A26 1.74300 -0.00115 0.00000 0.00193 0.00193 1.74492 A27 2.27684 -0.00013 0.00000 -0.00028 -0.00028 2.27656 A28 2.12086 0.00100 0.00000 -0.00263 -0.00263 2.11823 A29 1.99094 0.00063 0.00000 -0.00487 -0.00486 1.98607 D1 0.01478 -0.00010 0.00000 -0.00004 -0.00004 0.01474 D2 -3.12841 -0.00017 0.00000 0.00011 0.00011 -3.12830 D3 -3.13235 0.00001 0.00000 0.00007 0.00007 -3.13228 D4 0.00764 -0.00006 0.00000 0.00023 0.00023 0.00787 D5 -0.00271 0.00008 0.00000 0.00083 0.00083 -0.00188 D6 3.13155 0.00009 0.00000 0.00077 0.00077 3.13232 D7 -3.13897 -0.00003 0.00000 0.00072 0.00072 -3.13825 D8 -0.00471 -0.00002 0.00000 0.00065 0.00065 -0.00405 D9 -0.00044 -0.00006 0.00000 -0.00189 -0.00188 -0.00232 D10 -3.01664 -0.00036 0.00000 -0.00356 -0.00356 -3.02019 D11 -3.14050 0.00001 0.00000 -0.00203 -0.00203 3.14065 D12 0.12649 -0.00028 0.00000 -0.00370 -0.00370 0.12278 D13 -0.02455 0.00023 0.00000 0.00297 0.00297 -0.02158 D14 -3.03866 0.00000 0.00000 -0.00111 -0.00111 -3.03977 D15 2.99006 0.00050 0.00000 0.00478 0.00478 2.99484 D16 -0.02405 0.00027 0.00000 0.00071 0.00071 -0.02334 D17 -0.04468 -0.00019 0.00000 -0.00336 -0.00336 -0.04804 D18 -2.79702 0.00054 0.00000 -0.00001 -0.00001 -2.79703 D19 -3.05574 -0.00049 0.00000 -0.00515 -0.00515 -3.06089 D20 0.47511 0.00025 0.00000 -0.00180 -0.00180 0.47330 D21 0.03736 -0.00026 0.00000 -0.00232 -0.00232 0.03504 D22 -3.11571 -0.00016 0.00000 -0.00166 -0.00166 -3.11737 D23 3.05230 0.00006 0.00000 0.00156 0.00156 3.05387 D24 -0.10077 0.00016 0.00000 0.00222 0.00223 -0.09854 D25 -0.37972 0.00001 0.00000 0.00131 0.00132 -0.37840 D26 1.03120 0.00112 0.00000 0.00755 0.00754 1.03874 D27 2.89251 0.00096 0.00000 0.01356 0.01356 2.90607 D28 2.89240 -0.00027 0.00000 -0.00283 -0.00282 2.88958 D29 -1.97987 0.00085 0.00000 0.00341 0.00340 -1.97647 D30 -0.11856 0.00069 0.00000 0.00941 0.00941 -0.10914 D31 -0.02391 0.00010 0.00000 0.00041 0.00041 -0.02350 D32 3.12531 0.00009 0.00000 0.00047 0.00047 3.12579 D33 3.12966 0.00000 0.00000 -0.00029 -0.00029 3.12937 D34 -0.00430 -0.00001 0.00000 -0.00022 -0.00022 -0.00452 D35 -0.69580 0.00015 0.00000 -0.00232 -0.00232 -0.69812 D36 -2.87067 -0.00001 0.00000 -0.00522 -0.00523 -2.87589 D37 1.78106 -0.00007 0.00000 0.00025 0.00025 1.78131 D38 2.34555 0.00011 0.00000 -0.00099 -0.00099 2.34456 Item Value Threshold Converged? Maximum Force 0.001830 0.000450 NO RMS Force 0.000435 0.000300 NO Maximum Displacement 0.021743 0.001800 NO RMS Displacement 0.006218 0.001200 NO Predicted change in Energy=-2.276138D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.545898 -1.105555 0.277394 2 6 0 1.474948 -1.386981 -0.502009 3 6 0 0.509306 -0.357221 -0.876287 4 6 0 0.736163 0.995713 -0.376505 5 6 0 1.892538 1.225767 0.483660 6 6 0 2.762430 0.233510 0.785591 7 1 0 -0.839952 -1.712983 -1.851156 8 1 0 3.270568 -1.873312 0.548955 9 1 0 1.296831 -2.393653 -0.878939 10 6 0 -0.642504 -0.692747 -1.547123 11 6 0 -0.183950 1.987692 -0.583997 12 1 0 2.031472 2.237631 0.865394 13 1 0 3.633346 0.404524 1.414538 14 1 0 -0.929935 1.967190 -1.371139 15 16 0 -2.060155 -0.344328 0.266917 16 8 0 -1.803011 1.079397 0.393375 17 1 0 -0.147712 2.930103 -0.051028 18 1 0 -1.224082 0.027273 -2.110867 19 8 0 -1.789878 -1.416524 1.167233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354106 0.000000 3 C 2.457375 1.460464 0.000000 4 C 2.849219 2.497757 1.460026 0.000000 5 C 2.429914 2.823540 2.503725 1.459456 0.000000 6 C 1.448532 2.437522 2.861358 2.457067 1.353679 7 H 4.045204 2.699118 2.146848 3.463491 4.642642 8 H 1.090112 2.136655 3.457516 3.938400 3.392274 9 H 2.134590 1.089583 2.183406 3.471973 3.913023 10 C 3.696644 2.461266 1.374505 2.474261 3.772428 11 C 4.214527 3.761261 2.462651 1.368825 2.456059 12 H 3.433259 3.913735 3.476161 2.182314 1.090363 13 H 2.180820 3.397252 3.948134 3.457023 2.138079 14 H 4.923498 4.217738 2.778341 2.170011 3.457795 15 S 4.668544 3.765014 2.812332 3.166875 4.258634 16 O 4.868313 4.198779 3.003784 2.654641 3.699548 17 H 4.863119 4.633964 3.452422 2.151519 2.711692 18 H 4.604328 3.445766 2.162558 2.790779 4.228626 19 O 4.437056 3.666924 3.253359 3.818756 4.583575 6 7 8 9 10 6 C 0.000000 7 H 4.870156 0.000000 8 H 2.180115 4.762627 0.000000 9 H 3.438114 2.444250 2.491039 0.000000 10 C 4.230021 1.082730 4.593410 2.664690 0.000000 11 C 3.692435 3.966236 5.303266 4.634208 2.884898 12 H 2.134753 5.588566 4.305270 5.003118 4.643005 13 H 1.087803 5.929501 2.463611 4.306871 5.315857 14 H 4.614183 3.712437 6.006700 4.921148 2.681203 15 S 4.884695 2.801490 5.552833 4.096593 2.328491 16 O 4.659679 3.709822 5.872299 4.825958 2.872768 17 H 4.054684 5.027713 5.925995 5.578039 3.950716 18 H 4.931965 1.800971 5.557766 3.705878 1.083729 19 O 4.857136 3.178194 5.118500 3.830062 3.034477 11 12 13 14 15 11 C 0.000000 12 H 2.659190 0.000000 13 H 4.590458 2.495564 0.000000 14 H 1.084669 3.720907 5.570049 0.000000 15 S 3.111675 4.875049 5.856088 3.050204 0.000000 16 O 2.098002 4.033307 5.572450 2.159617 1.452277 17 H 1.083285 2.463369 4.777324 1.811565 3.805316 18 H 2.693780 4.933806 6.013768 2.096902 2.547737 19 O 4.151445 5.295911 5.726145 4.316521 1.425911 16 17 18 19 16 O 0.000000 17 H 2.522424 0.000000 18 H 2.777291 3.718592 0.000000 19 O 2.613168 4.803544 3.626377 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 -2.518502 -1.166451 -0.232697 2 6 0 -1.432213 -1.400902 0.541004 3 6 0 -0.491201 -0.337102 0.881268 4 6 0 -0.760099 0.997416 0.353603 5 6 0 -1.931215 1.176368 -0.498733 6 6 0 -2.776789 0.154294 -0.768575 7 1 0 0.904642 -1.633214 1.871558 8 1 0 -3.224729 -1.959544 -0.478849 9 1 0 -1.222766 -2.393504 0.938577 10 6 0 0.676261 -0.625913 1.546767 11 6 0 0.134699 2.018413 0.528490 12 1 0 -2.101687 2.175110 -0.901657 13 1 0 -3.658549 0.287254 -1.391581 14 1 0 0.889119 2.036107 1.307620 15 16 0 2.064912 -0.280837 -0.290198 16 8 0 1.767692 1.132146 -0.445921 17 1 0 0.067200 2.947064 -0.025186 18 1 0 1.243801 0.122282 2.087665 19 8 0 1.814650 -1.380259 -1.163045 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6573162 0.8107171 0.6893653 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 341.0762030285 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: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\endo ts opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001820 0.000989 0.001198 Ang= -0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.540721204862E-02 A.U. after 15 cycles NFock= 14 Conv=0.28D-08 -V/T= 0.9998 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 -0.000004343 -0.000001499 -0.000006063 2 6 0.000007097 -0.000015232 0.000015991 3 6 -0.000153937 -0.000022251 0.000022249 4 6 0.000040291 0.000083301 -0.000027377 5 6 -0.000001910 -0.000010307 -0.000004518 6 6 -0.000003276 0.000002058 -0.000000339 7 1 -0.000068180 0.000049547 0.000104971 8 1 -0.000000404 -0.000000128 -0.000000269 9 1 0.000000676 0.000001807 -0.000001859 10 6 0.000015727 0.000071929 0.000101784 11 6 -0.000155975 -0.000037667 0.000054586 12 1 0.000001528 -0.000000478 -0.000000132 13 1 -0.000000207 0.000000954 -0.000000255 14 1 0.000032406 0.000010194 -0.000000271 15 16 0.000197885 -0.000034208 -0.000202707 16 8 0.000085814 -0.000066231 -0.000112355 17 1 0.000048163 -0.000017642 0.000020856 18 1 -0.000038727 -0.000043157 0.000084513 19 8 -0.000002627 0.000029008 -0.000048806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000202707 RMS 0.000062285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000860959 RMS 0.000190327 Search for a saddle point. Step number 3 out of a maximum of 97 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 --- -0.08373 0.00262 0.00811 0.00857 0.01110 Eigenvalues --- 0.01315 0.01681 0.01903 0.02215 0.02279 Eigenvalues --- 0.02432 0.02717 0.02865 0.03037 0.03214 Eigenvalues --- 0.03649 0.06290 0.07847 0.07953 0.08549 Eigenvalues --- 0.09562 0.10294 0.10806 0.10944 0.11159 Eigenvalues --- 0.11263 0.13782 0.14838 0.15017 0.16496 Eigenvalues --- 0.19300 0.22491 0.24719 0.26265 0.26368 Eigenvalues --- 0.26805 0.27159 0.27491 0.28007 0.28066 Eigenvalues --- 0.29649 0.40574 0.41538 0.43204 0.46012 Eigenvalues --- 0.49299 0.58391 0.63815 0.66509 0.70540 Eigenvalues --- 0.83048 Eigenvectors required to have negative eigenvalues: R16 D20 D25 D28 R19 1 -0.67268 0.24904 -0.24814 -0.24188 0.20226 D18 A29 R18 R7 A26 1 0.19159 -0.16856 -0.15781 0.15499 0.14726 RFO step: Lambda0=4.771973974D-06 Lambda=-6.98805587D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00245011 RMS(Int)= 0.00000232 Iteration 2 RMS(Cart)= 0.00000411 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55889 0.00001 0.00000 -0.00014 -0.00014 2.55875 R2 2.73733 0.00004 0.00000 0.00019 0.00019 2.73751 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06002 R4 2.75988 0.00000 0.00000 0.00021 0.00021 2.76009 R5 2.05901 0.00000 0.00000 0.00003 0.00003 2.05905 R6 2.75905 -0.00015 0.00000 0.00053 0.00053 2.75958 R7 2.59744 -0.00008 0.00000 -0.00036 -0.00036 2.59707 R8 2.75797 -0.00003 0.00000 0.00035 0.00035 2.75832 R9 2.58670 -0.00018 0.00000 -0.00070 -0.00070 2.58600 R10 2.55808 0.00001 0.00000 -0.00018 -0.00018 2.55791 R11 2.06049 0.00000 0.00000 0.00001 0.00001 2.06050 R12 2.05565 0.00000 0.00000 0.00003 0.00003 2.05568 R13 2.04606 -0.00006 0.00000 -0.00004 -0.00004 2.04602 R14 2.04795 -0.00005 0.00000 0.00001 0.00001 2.04796 R15 2.04973 -0.00002 0.00000 -0.00023 -0.00023 2.04950 R16 3.96465 -0.00029 0.00000 0.00803 0.00803 3.97268 R17 2.04711 0.00000 0.00000 -0.00004 -0.00004 2.04707 R18 4.08108 -0.00006 0.00000 0.00045 0.00045 4.08153 R19 2.74441 -0.00001 0.00000 -0.00081 -0.00081 2.74360 R20 2.69458 -0.00005 0.00000 -0.00004 -0.00004 2.69454 A1 2.10864 0.00000 0.00000 -0.00002 -0.00002 2.10863 A2 2.12089 0.00000 0.00000 0.00006 0.00006 2.12095 A3 2.05364 0.00000 0.00000 -0.00004 -0.00004 2.05360 A4 2.12221 -0.00005 0.00000 0.00011 0.00011 2.12232 A5 2.11814 0.00002 0.00000 -0.00001 -0.00001 2.11814 A6 2.04283 0.00002 0.00000 -0.00010 -0.00010 2.04272 A7 2.05208 0.00003 0.00000 -0.00004 -0.00004 2.05203 A8 2.10252 0.00015 0.00000 -0.00027 -0.00027 2.10226 A9 2.12172 -0.00020 0.00000 0.00034 0.00034 2.12206 A10 2.06114 0.00006 0.00000 -0.00023 -0.00023 2.06091 A11 2.11204 -0.00040 0.00000 0.00031 0.00031 2.11235 A12 2.10332 0.00033 0.00000 -0.00008 -0.00008 2.10323 A13 2.12360 -0.00005 0.00000 0.00014 0.00014 2.12374 A14 2.04157 0.00003 0.00000 -0.00015 -0.00015 2.04142 A15 2.11796 0.00003 0.00000 0.00001 0.00001 2.11797 A16 2.09821 0.00000 0.00000 0.00005 0.00005 2.09826 A17 2.05766 0.00000 0.00000 -0.00008 -0.00008 2.05758 A18 2.12729 0.00000 0.00000 0.00003 0.00003 2.12732 A19 2.11751 0.00004 0.00000 0.00034 0.00034 2.11784 A20 2.14290 0.00005 0.00000 0.00028 0.00028 2.14317 A21 1.96287 -0.00003 0.00000 0.00005 0.00005 1.96293 A22 2.16350 0.00010 0.00000 0.00062 0.00062 2.16412 A23 1.70558 -0.00086 0.00000 -0.00143 -0.00143 1.70415 A24 2.13340 0.00000 0.00000 -0.00032 -0.00032 2.13307 A25 1.97848 -0.00008 0.00000 -0.00002 -0.00002 1.97846 A26 1.74492 0.00069 0.00000 0.00286 0.00286 1.74778 A27 2.27656 0.00004 0.00000 0.00052 0.00052 2.27708 A28 2.11823 -0.00054 0.00000 0.00001 0.00001 2.11824 A29 1.98607 -0.00038 0.00000 0.00061 0.00061 1.98669 D1 0.01474 0.00005 0.00000 0.00009 0.00009 0.01483 D2 -3.12830 0.00008 0.00000 0.00009 0.00009 -3.12820 D3 -3.13228 -0.00001 0.00000 0.00003 0.00003 -3.13225 D4 0.00787 0.00003 0.00000 0.00004 0.00004 0.00791 D5 -0.00188 -0.00003 0.00000 0.00030 0.00030 -0.00158 D6 3.13232 -0.00004 0.00000 0.00029 0.00029 3.13261 D7 -3.13825 0.00002 0.00000 0.00035 0.00035 -3.13789 D8 -0.00405 0.00001 0.00000 0.00034 0.00034 -0.00371 D9 -0.00232 0.00002 0.00000 -0.00076 -0.00076 -0.00308 D10 -3.02019 0.00018 0.00000 -0.00108 -0.00108 -3.02127 D11 3.14065 -0.00001 0.00000 -0.00076 -0.00076 3.13989 D12 0.12278 0.00014 0.00000 -0.00108 -0.00108 0.12170 D13 -0.02158 -0.00010 0.00000 0.00103 0.00103 -0.02055 D14 -3.03977 0.00000 0.00000 0.00109 0.00109 -3.03868 D15 2.99484 -0.00023 0.00000 0.00131 0.00131 2.99615 D16 -0.02334 -0.00013 0.00000 0.00136 0.00136 -0.02198 D17 -0.04804 0.00003 0.00000 0.00071 0.00071 -0.04733 D18 -2.79703 -0.00014 0.00000 -0.00140 -0.00140 -2.79843 D19 -3.06089 0.00018 0.00000 0.00041 0.00041 -3.06048 D20 0.47330 0.00000 0.00000 -0.00170 -0.00170 0.47160 D21 0.03504 0.00011 0.00000 -0.00069 -0.00069 0.03435 D22 -3.11737 0.00007 0.00000 -0.00062 -0.00062 -3.11798 D23 3.05387 -0.00004 0.00000 -0.00072 -0.00072 3.05315 D24 -0.09854 -0.00008 0.00000 -0.00064 -0.00064 -0.09918 D25 -0.37840 -0.00014 0.00000 0.00235 0.00235 -0.37605 D26 1.03874 -0.00058 0.00000 -0.00258 -0.00258 1.03616 D27 2.90607 -0.00034 0.00000 -0.00018 -0.00018 2.90589 D28 2.88958 -0.00002 0.00000 0.00241 0.00241 2.89199 D29 -1.97647 -0.00046 0.00000 -0.00251 -0.00251 -1.97898 D30 -0.10914 -0.00022 0.00000 -0.00011 -0.00011 -0.10925 D31 -0.02350 -0.00005 0.00000 0.00001 0.00001 -0.02349 D32 3.12579 -0.00004 0.00000 0.00002 0.00002 3.12581 D33 3.12937 -0.00001 0.00000 -0.00007 -0.00007 3.12931 D34 -0.00452 0.00000 0.00000 -0.00005 -0.00005 -0.00457 D35 -0.69812 -0.00006 0.00000 0.00014 0.00014 -0.69798 D36 -2.87589 0.00000 0.00000 0.00010 0.00010 -2.87579 D37 1.78131 0.00002 0.00000 0.00069 0.00069 1.78200 D38 2.34456 -0.00005 0.00000 0.00036 0.00036 2.34492 Item Value Threshold Converged? Maximum Force 0.000861 0.000450 NO RMS Force 0.000190 0.000300 YES Maximum Displacement 0.009001 0.001800 NO RMS Displacement 0.002453 0.001200 NO Predicted change in Energy=-1.107948D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.545167 -1.105425 0.278348 2 6 0 1.473756 -1.386718 -0.500339 3 6 0 0.508874 -0.356481 -0.875693 4 6 0 0.736672 0.996924 -0.376788 5 6 0 1.893984 1.226735 0.482494 6 6 0 2.763133 0.234117 0.784952 7 1 0 -0.840887 -1.712321 -1.849772 8 1 0 3.269204 -1.873526 0.550635 9 1 0 1.294515 -2.393691 -0.875979 10 6 0 -0.642569 -0.691965 -1.546786 11 6 0 -0.182727 1.989134 -0.583898 12 1 0 2.033996 2.238888 0.863088 13 1 0 3.634596 0.405023 1.413194 14 1 0 -0.930882 1.968383 -1.368806 15 16 0 -2.060118 -0.347588 0.264496 16 8 0 -1.804577 1.075782 0.393263 17 1 0 -0.145241 2.931570 -0.051108 18 1 0 -1.224454 0.027945 -2.110362 19 8 0 -1.790122 -1.421287 1.163069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354031 0.000000 3 C 2.457482 1.460575 0.000000 4 C 2.849514 2.498061 1.460309 0.000000 5 C 2.429957 2.823595 2.503952 1.459640 0.000000 6 C 1.448630 2.437533 2.861508 2.457246 1.353585 7 H 4.045069 2.698993 2.146855 3.463868 4.642955 8 H 1.090113 2.136623 3.457638 3.938694 3.392269 9 H 2.134533 1.089600 2.183451 3.472269 3.913093 10 C 3.696447 2.461009 1.374313 2.474580 3.772729 11 C 4.214400 3.761289 2.462796 1.368455 2.455844 12 H 3.433314 3.913799 3.476392 2.182389 1.090371 13 H 2.180868 3.397230 3.948295 3.457217 2.138024 14 H 4.923853 4.218202 2.778678 2.169924 3.457921 15 S 4.667243 3.762051 2.810663 3.168752 4.261565 16 O 4.867355 4.196415 3.002280 2.656529 3.702715 17 H 4.862527 4.633635 3.452403 2.150975 2.711020 18 H 4.604401 3.445836 2.162548 2.791095 4.229025 19 O 4.435903 3.663472 3.252037 3.821465 4.587793 6 7 8 9 10 6 C 0.000000 7 H 4.870251 0.000000 8 H 2.180176 4.762435 0.000000 9 H 3.438154 2.443866 2.491023 0.000000 10 C 4.230063 1.082708 4.593171 2.664235 0.000000 11 C 3.692143 3.966911 5.303124 4.634297 2.885637 12 H 2.134678 5.588973 4.305265 5.003197 4.643425 13 H 1.087817 5.929590 2.463595 4.306866 5.315920 14 H 4.614336 3.713087 6.007099 4.921683 2.681838 15 S 4.886000 2.796274 5.550858 4.091550 2.325679 16 O 4.661093 3.705864 5.870812 4.822094 2.870363 17 H 4.053873 5.028403 5.925324 5.577788 3.951505 18 H 4.932159 1.800987 5.557828 3.705837 1.083734 19 O 4.859574 3.172217 5.116285 3.823385 3.031848 11 12 13 14 15 11 C 0.000000 12 H 2.658949 0.000000 13 H 4.590178 2.495515 0.000000 14 H 1.084550 3.720891 5.570207 0.000000 15 S 3.115227 4.879543 5.857960 3.050667 0.000000 16 O 2.102250 4.038341 5.574475 2.159854 1.451849 17 H 1.083262 2.462649 4.776482 1.811433 3.810411 18 H 2.694727 4.934286 6.013984 2.097950 2.545448 19 O 4.155308 5.301957 5.729357 4.317239 1.425889 16 17 18 19 16 O 0.000000 17 H 2.528796 0.000000 18 H 2.775364 3.719713 0.000000 19 O 2.613075 4.809077 3.624307 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 -2.515778 -1.170599 -0.231220 2 6 0 -1.428062 -1.401897 0.541292 3 6 0 -0.489631 -0.335397 0.880709 4 6 0 -0.762408 0.998430 0.352505 5 6 0 -1.935368 1.173854 -0.498342 6 6 0 -2.778406 0.149475 -0.766906 7 1 0 0.909881 -1.627710 1.870801 8 1 0 -3.220007 -1.965688 -0.476662 9 1 0 -1.215311 -2.393915 0.938616 10 6 0 0.678474 -0.621122 1.546012 11 6 0 0.129815 2.021559 0.525174 12 1 0 -2.109116 2.172064 -0.901202 13 1 0 -3.661383 0.279881 -1.388752 14 1 0 0.886883 2.041404 1.301512 15 16 0 2.065248 -0.279550 -0.289463 16 8 0 1.766785 1.132305 -0.448996 17 1 0 0.058901 2.949407 -0.029376 18 1 0 1.245249 0.128709 2.085454 19 8 0 1.816855 -1.381952 -1.159044 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575813 0.8108678 0.6889837 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 341.0719903375 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: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\endo ts opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000879 -0.000134 -0.000716 Ang= 0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.540825591975E-02 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 0.9998 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 0.000005408 0.000009258 0.000009447 2 6 -0.000011281 0.000002367 -0.000005952 3 6 0.000026449 0.000008368 0.000033319 4 6 0.000054886 -0.000043839 -0.000015138 5 6 -0.000014131 0.000004991 -0.000013433 6 6 0.000005063 -0.000014788 -0.000001333 7 1 -0.000000420 -0.000000049 0.000006793 8 1 0.000000330 0.000000372 -0.000000575 9 1 0.000002216 0.000001058 -0.000003954 10 6 -0.000034355 0.000011681 0.000003524 11 6 -0.000079155 0.000016616 0.000020071 12 1 0.000000489 0.000000119 -0.000001183 13 1 -0.000001002 -0.000000508 0.000000856 14 1 0.000006745 -0.000000082 -0.000011024 15 16 0.000001258 -0.000057017 -0.000011088 16 8 0.000015414 0.000057172 -0.000016144 17 1 0.000015131 0.000006390 0.000010319 18 1 0.000006764 -0.000001752 -0.000004667 19 8 0.000000190 -0.000000358 0.000000161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079155 RMS 0.000020592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000056965 RMS 0.000013647 Search for a saddle point. Step number 4 out of a maximum of 97 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 --- -0.07589 0.00372 0.00786 0.00857 0.01106 Eigenvalues --- 0.01301 0.01683 0.01897 0.02228 0.02279 Eigenvalues --- 0.02459 0.02706 0.02796 0.03038 0.03188 Eigenvalues --- 0.03635 0.06252 0.07846 0.07927 0.08547 Eigenvalues --- 0.09560 0.10293 0.10806 0.10944 0.11159 Eigenvalues --- 0.11263 0.13782 0.14838 0.15013 0.16496 Eigenvalues --- 0.19301 0.22289 0.24631 0.26264 0.26367 Eigenvalues --- 0.26802 0.27155 0.27490 0.27999 0.28065 Eigenvalues --- 0.29615 0.40567 0.41542 0.43177 0.46004 Eigenvalues --- 0.49341 0.58443 0.63815 0.66509 0.70539 Eigenvalues --- 0.83111 Eigenvectors required to have negative eigenvalues: R16 D20 D28 D25 D18 1 -0.65046 0.26295 -0.23311 -0.22859 0.20290 R19 A29 A26 R18 D17 1 0.19949 -0.18142 0.16069 -0.15886 -0.15707 RFO step: Lambda0=6.944061134D-08 Lambda=-1.02043975D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038243 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55875 0.00001 0.00000 0.00000 0.00000 2.55875 R2 2.73751 -0.00001 0.00000 -0.00001 -0.00001 2.73751 R3 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76009 -0.00001 0.00000 0.00001 0.00001 2.76010 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05904 R6 2.75958 -0.00003 0.00000 -0.00001 -0.00001 2.75958 R7 2.59707 0.00002 0.00000 -0.00001 -0.00001 2.59707 R8 2.75832 -0.00001 0.00000 0.00002 0.00002 2.75834 R9 2.58600 0.00004 0.00000 0.00004 0.00004 2.58605 R10 2.55791 0.00001 0.00000 0.00000 0.00000 2.55791 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06051 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04602 0.00000 0.00000 0.00000 0.00000 2.04602 R14 2.04796 0.00000 0.00000 -0.00001 -0.00001 2.04795 R15 2.04950 0.00000 0.00000 -0.00003 -0.00003 2.04947 R16 3.97268 -0.00002 0.00000 0.00054 0.00054 3.97321 R17 2.04707 0.00001 0.00000 0.00004 0.00004 2.04711 R18 4.08153 -0.00001 0.00000 0.00010 0.00010 4.08163 R19 2.74360 0.00006 0.00000 -0.00001 -0.00001 2.74359 R20 2.69454 0.00000 0.00000 -0.00002 -0.00002 2.69452 A1 2.10863 0.00000 0.00000 -0.00002 -0.00002 2.10861 A2 2.12095 0.00000 0.00000 0.00001 0.00001 2.12096 A3 2.05360 0.00000 0.00000 0.00001 0.00001 2.05360 A4 2.12232 -0.00001 0.00000 0.00001 0.00001 2.12233 A5 2.11814 0.00000 0.00000 0.00000 0.00000 2.11814 A6 2.04272 0.00000 0.00000 -0.00002 -0.00002 2.04271 A7 2.05203 0.00001 0.00000 0.00002 0.00002 2.05206 A8 2.10226 0.00002 0.00000 -0.00004 -0.00004 2.10221 A9 2.12206 -0.00003 0.00000 0.00003 0.00003 2.12209 A10 2.06091 0.00000 0.00000 -0.00005 -0.00005 2.06086 A11 2.11235 -0.00003 0.00000 0.00014 0.00014 2.11249 A12 2.10323 0.00002 0.00000 -0.00013 -0.00013 2.10310 A13 2.12374 0.00000 0.00000 0.00004 0.00004 2.12378 A14 2.04142 0.00000 0.00000 -0.00002 -0.00002 2.04141 A15 2.11797 0.00000 0.00000 -0.00002 -0.00002 2.11794 A16 2.09826 0.00000 0.00000 0.00000 0.00000 2.09826 A17 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.11784 0.00000 0.00000 -0.00002 -0.00002 2.11782 A20 2.14317 0.00000 0.00000 -0.00003 -0.00003 2.14314 A21 1.96293 0.00000 0.00000 0.00011 0.00011 1.96304 A22 2.16412 0.00000 0.00000 0.00006 0.00006 2.16418 A23 1.70415 -0.00003 0.00000 0.00023 0.00023 1.70438 A24 2.13307 -0.00001 0.00000 -0.00020 -0.00020 2.13287 A25 1.97846 0.00001 0.00000 0.00019 0.00019 1.97865 A26 1.74778 0.00004 0.00000 -0.00041 -0.00041 1.74738 A27 2.27708 0.00000 0.00000 0.00002 0.00002 2.27710 A28 2.11824 -0.00002 0.00000 0.00023 0.00023 2.11847 A29 1.98669 -0.00002 0.00000 0.00075 0.00075 1.98743 D1 0.01483 0.00000 0.00000 -0.00022 -0.00022 0.01461 D2 -3.12820 0.00000 0.00000 -0.00038 -0.00038 -3.12858 D3 -3.13225 0.00000 0.00000 -0.00006 -0.00006 -3.13231 D4 0.00791 0.00000 0.00000 -0.00023 -0.00023 0.00768 D5 -0.00158 0.00000 0.00000 -0.00012 -0.00012 -0.00170 D6 3.13261 0.00000 0.00000 -0.00005 -0.00005 3.13255 D7 -3.13789 0.00000 0.00000 -0.00027 -0.00027 -3.13816 D8 -0.00371 0.00000 0.00000 -0.00020 -0.00020 -0.00391 D9 -0.00308 0.00000 0.00000 0.00045 0.00045 -0.00263 D10 -3.02127 0.00001 0.00000 0.00033 0.00033 -3.02094 D11 3.13989 0.00000 0.00000 0.00061 0.00061 3.14050 D12 0.12170 0.00001 0.00000 0.00049 0.00049 0.12219 D13 -0.02055 0.00000 0.00000 -0.00035 -0.00035 -0.02090 D14 -3.03868 0.00000 0.00000 0.00003 0.00003 -3.03865 D15 2.99615 -0.00001 0.00000 -0.00024 -0.00024 2.99591 D16 -0.02198 0.00000 0.00000 0.00014 0.00014 -0.02184 D17 -0.04733 0.00000 0.00000 0.00035 0.00035 -0.04698 D18 -2.79843 0.00000 0.00000 0.00013 0.00013 -2.79830 D19 -3.06048 0.00001 0.00000 0.00023 0.00023 -3.06025 D20 0.47160 0.00001 0.00000 0.00001 0.00001 0.47161 D21 0.03435 0.00001 0.00000 0.00004 0.00004 0.03439 D22 -3.11798 0.00000 0.00000 0.00000 0.00000 -3.11798 D23 3.05315 -0.00001 0.00000 -0.00032 -0.00032 3.05283 D24 -0.09918 -0.00001 0.00000 -0.00035 -0.00035 -0.09954 D25 -0.37605 -0.00002 0.00000 -0.00048 -0.00048 -0.37653 D26 1.03616 -0.00003 0.00000 -0.00055 -0.00055 1.03561 D27 2.90589 -0.00001 0.00000 -0.00096 -0.00096 2.90494 D28 2.89199 -0.00001 0.00000 -0.00010 -0.00010 2.89189 D29 -1.97898 -0.00002 0.00000 -0.00017 -0.00017 -1.97915 D30 -0.10925 0.00000 0.00000 -0.00057 -0.00057 -0.10983 D31 -0.02349 0.00000 0.00000 0.00021 0.00021 -0.02328 D32 3.12581 0.00000 0.00000 0.00014 0.00014 3.12595 D33 3.12931 0.00000 0.00000 0.00024 0.00024 3.12955 D34 -0.00457 0.00000 0.00000 0.00017 0.00017 -0.00440 D35 -0.69798 0.00000 0.00000 0.00116 0.00116 -0.69682 D36 -2.87579 0.00001 0.00000 0.00142 0.00142 -2.87437 D37 1.78200 0.00000 0.00000 -0.00088 -0.00088 1.78111 D38 2.34492 0.00000 0.00000 -0.00063 -0.00063 2.34429 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001451 0.001800 YES RMS Displacement 0.000383 0.001200 YES Predicted change in Energy=-1.630161D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4596 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3685 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0878 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0827 -DE/DX = 0.0 ! ! R14 R(10,18) 1.0837 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0845 -DE/DX = 0.0 ! ! R16 R(11,16) 2.1022 -DE/DX = 0.0 ! ! R17 R(11,17) 1.0833 -DE/DX = 0.0 ! ! R18 R(14,16) 2.1599 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4518 -DE/DX = 0.0001 ! ! R20 R(15,19) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8154 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5215 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6623 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6001 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3604 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0395 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5728 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4504 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.5851 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0813 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.0288 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.5064 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6815 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.965 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3505 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2216 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.8906 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8864 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.3434 -DE/DX = 0.0 ! ! A20 A(3,10,18) 122.7948 -DE/DX = 0.0 ! ! A21 A(7,10,18) 112.4673 -DE/DX = 0.0 ! ! A22 A(4,11,14) 123.9952 -DE/DX = 0.0 ! ! A23 A(4,11,16) 97.6408 -DE/DX = 0.0 ! ! A24 A(4,11,17) 122.2161 -DE/DX = 0.0 ! ! A25 A(14,11,17) 113.3576 -DE/DX = 0.0 ! ! A26 A(16,11,17) 100.1406 -DE/DX = 0.0 ! ! A27 A(16,15,19) 130.4672 -DE/DX = 0.0 ! ! A28 A(11,16,15) 121.3662 -DE/DX = 0.0 ! ! A29 A(14,16,15) 113.8288 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.8496 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.2328 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.4644 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.4532 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0903 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.4851 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.788 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.2126 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.1766 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -173.1059 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.9024 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 6.973 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.1774 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -174.1035 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 171.6668 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -1.2593 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -2.7116 -DE/DX = 0.0 ! ! D18 D(2,3,10,18) -160.3382 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -175.3525 -DE/DX = 0.0 ! ! D20 D(4,3,10,18) 27.0209 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.968 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -178.6473 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 174.9326 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -5.6827 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -21.5461 -DE/DX = 0.0 ! ! D26 D(3,4,11,16) 59.3677 -DE/DX = 0.0 ! ! D27 D(3,4,11,17) 166.4953 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 165.6987 -DE/DX = 0.0 ! ! D29 D(5,4,11,16) -113.3874 -DE/DX = 0.0 ! ! D30 D(5,4,11,17) -6.2598 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.3461 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 179.0959 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.296 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.2619 -DE/DX = 0.0 ! ! D35 D(4,11,16,15) -39.9914 -DE/DX = 0.0 ! ! D36 D(17,11,16,15) -164.7709 -DE/DX = 0.0 ! ! D37 D(19,15,16,11) 102.1008 -DE/DX = 0.0 ! ! D38 D(19,15,16,14) 134.354 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.545167 -1.105425 0.278348 2 6 0 1.473756 -1.386718 -0.500339 3 6 0 0.508874 -0.356481 -0.875693 4 6 0 0.736672 0.996924 -0.376788 5 6 0 1.893984 1.226735 0.482494 6 6 0 2.763133 0.234117 0.784952 7 1 0 -0.840887 -1.712321 -1.849772 8 1 0 3.269204 -1.873526 0.550635 9 1 0 1.294515 -2.393691 -0.875979 10 6 0 -0.642569 -0.691965 -1.546786 11 6 0 -0.182727 1.989134 -0.583898 12 1 0 2.033996 2.238888 0.863088 13 1 0 3.634596 0.405023 1.413194 14 1 0 -0.930882 1.968383 -1.368806 15 16 0 -2.060118 -0.347588 0.264496 16 8 0 -1.804577 1.075782 0.393263 17 1 0 -0.145241 2.931570 -0.051108 18 1 0 -1.224454 0.027945 -2.110362 19 8 0 -1.790122 -1.421287 1.163069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354031 0.000000 3 C 2.457482 1.460575 0.000000 4 C 2.849514 2.498061 1.460309 0.000000 5 C 2.429957 2.823595 2.503952 1.459640 0.000000 6 C 1.448630 2.437533 2.861508 2.457246 1.353585 7 H 4.045069 2.698993 2.146855 3.463868 4.642955 8 H 1.090113 2.136623 3.457638 3.938694 3.392269 9 H 2.134533 1.089600 2.183451 3.472269 3.913093 10 C 3.696447 2.461009 1.374313 2.474580 3.772729 11 C 4.214400 3.761289 2.462796 1.368455 2.455844 12 H 3.433314 3.913799 3.476392 2.182389 1.090371 13 H 2.180868 3.397230 3.948295 3.457217 2.138024 14 H 4.923853 4.218202 2.778678 2.169924 3.457921 15 S 4.667243 3.762051 2.810663 3.168752 4.261565 16 O 4.867355 4.196415 3.002280 2.656529 3.702715 17 H 4.862527 4.633635 3.452403 2.150975 2.711020 18 H 4.604401 3.445836 2.162548 2.791095 4.229025 19 O 4.435903 3.663472 3.252037 3.821465 4.587793 6 7 8 9 10 6 C 0.000000 7 H 4.870251 0.000000 8 H 2.180176 4.762435 0.000000 9 H 3.438154 2.443866 2.491023 0.000000 10 C 4.230063 1.082708 4.593171 2.664235 0.000000 11 C 3.692143 3.966911 5.303124 4.634297 2.885637 12 H 2.134678 5.588973 4.305265 5.003197 4.643425 13 H 1.087817 5.929590 2.463595 4.306866 5.315920 14 H 4.614336 3.713087 6.007099 4.921683 2.681838 15 S 4.886000 2.796274 5.550858 4.091550 2.325679 16 O 4.661093 3.705864 5.870812 4.822094 2.870363 17 H 4.053873 5.028403 5.925324 5.577788 3.951505 18 H 4.932159 1.800987 5.557828 3.705837 1.083734 19 O 4.859574 3.172217 5.116285 3.823385 3.031848 11 12 13 14 15 11 C 0.000000 12 H 2.658949 0.000000 13 H 4.590178 2.495515 0.000000 14 H 1.084550 3.720891 5.570207 0.000000 15 S 3.115227 4.879543 5.857960 3.050667 0.000000 16 O 2.102250 4.038341 5.574475 2.159854 1.451849 17 H 1.083262 2.462649 4.776482 1.811433 3.810411 18 H 2.694727 4.934286 6.013984 2.097950 2.545448 19 O 4.155308 5.301957 5.729357 4.317239 1.425889 16 17 18 19 16 O 0.000000 17 H 2.528796 0.000000 18 H 2.775364 3.719713 0.000000 19 O 2.613075 4.809077 3.624307 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 -2.515778 -1.170599 -0.231220 2 6 0 -1.428062 -1.401897 0.541292 3 6 0 -0.489631 -0.335397 0.880709 4 6 0 -0.762408 0.998430 0.352505 5 6 0 -1.935368 1.173854 -0.498342 6 6 0 -2.778406 0.149475 -0.766906 7 1 0 0.909881 -1.627710 1.870801 8 1 0 -3.220007 -1.965688 -0.476662 9 1 0 -1.215311 -2.393915 0.938616 10 6 0 0.678474 -0.621122 1.546012 11 6 0 0.129815 2.021559 0.525174 12 1 0 -2.109116 2.172064 -0.901202 13 1 0 -3.661383 0.279881 -1.388752 14 1 0 0.886883 2.041404 1.301512 15 16 0 2.065248 -0.279550 -0.289463 16 8 0 1.766785 1.132305 -0.448996 17 1 0 0.058901 2.949407 -0.029376 18 1 0 1.245249 0.128709 2.085454 19 8 0 1.816855 -1.381952 -1.159044 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575813 0.8108678 0.6889837 ********************************************************************** 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 -- -1.16687 -1.09743 -1.08153 -1.01590 -0.98976 Alpha occ. eigenvalues -- -0.90294 -0.84633 -0.77303 -0.74641 -0.71335 Alpha occ. eigenvalues -- -0.63301 -0.61061 -0.59127 -0.56413 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49621 Alpha occ. eigenvalues -- -0.47865 -0.45413 -0.43963 -0.43348 -0.42443 Alpha occ. eigenvalues -- -0.39985 -0.37825 -0.34186 -0.31061 Alpha virt. eigenvalues -- -0.03545 -0.00814 0.02267 0.03184 0.04514 Alpha virt. eigenvalues -- 0.09322 0.10419 0.14093 0.14312 0.15867 Alpha virt. eigenvalues -- 0.16929 0.18168 0.18731 0.19370 0.20682 Alpha virt. eigenvalues -- 0.20815 0.21282 0.21435 0.21469 0.22320 Alpha virt. eigenvalues -- 0.22498 0.22677 0.23313 0.28455 0.29399 Alpha virt. eigenvalues -- 0.30003 0.30518 0.33596 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16687 -1.09743 -1.08153 -1.01590 -0.98976 1 1 C 1S 0.01746 0.28011 -0.16944 0.37494 -0.15788 2 1PX 0.00949 0.07615 -0.03875 0.01540 -0.08768 3 1PY 0.00542 0.07244 -0.03901 0.06647 0.07893 4 1PZ 0.00376 0.03007 -0.01486 -0.00703 -0.07868 5 2 C 1S 0.03682 0.30291 -0.16240 0.15009 -0.36705 6 1PX 0.01455 -0.00721 0.01903 -0.15419 -0.04007 7 1PY 0.01571 0.10459 -0.04559 -0.00645 -0.01963 8 1PZ 0.00064 -0.03298 0.02464 -0.09602 -0.01963 9 3 C 1S 0.09733 0.38043 -0.12683 -0.27185 -0.31005 10 1PX 0.03427 -0.03683 0.04716 -0.15042 -0.04022 11 1PY 0.00679 0.03575 0.01152 -0.08261 0.18562 12 1PZ -0.00918 -0.04392 0.02571 -0.06010 -0.06055 13 4 C 1S 0.06826 0.38384 -0.10971 -0.27891 0.29198 14 1PX 0.02356 -0.01059 0.04876 -0.16613 -0.03749 15 1PY -0.01773 -0.05937 0.03625 -0.04588 0.19158 16 1PZ 0.00483 -0.00585 0.01389 -0.08311 -0.08853 17 5 C 1S 0.02357 0.30720 -0.15153 0.14485 0.38241 18 1PX 0.01038 0.03227 0.00482 -0.13183 0.03100 19 1PY -0.00768 -0.09032 0.05331 -0.10972 0.01345 20 1PZ 0.00675 0.04647 -0.01384 -0.05438 0.01745 21 6 C 1S 0.01506 0.27687 -0.16410 0.36622 0.17682 22 1PX 0.00852 0.09258 -0.04632 0.03901 0.04933 23 1PY -0.00031 -0.00296 0.00638 -0.04772 0.13495 24 1PZ 0.00494 0.06167 -0.03272 0.03947 -0.00470 25 7 H 1S 0.03503 0.05692 -0.01693 -0.10547 -0.14020 26 8 H 1S 0.00366 0.08042 -0.05203 0.14333 -0.06408 27 9 H 1S 0.01327 0.09186 -0.05035 0.03758 -0.16768 28 10 C 1S 0.09892 0.18260 -0.02669 -0.30857 -0.30695 29 1PX 0.00114 -0.08344 0.03499 0.07192 0.09606 30 1PY 0.01574 0.03649 0.01517 -0.05437 0.02748 31 1PZ -0.04588 -0.04850 0.01271 0.04136 0.04128 32 11 C 1S 0.04413 0.20576 -0.00355 -0.33856 0.31392 33 1PX 0.00053 -0.05322 0.03966 0.04413 -0.08907 34 1PY -0.02952 -0.08543 0.00442 0.08564 -0.03163 35 1PZ -0.00119 -0.00999 0.00106 -0.01453 -0.04010 36 12 H 1S 0.00665 0.09596 -0.04542 0.03479 0.17745 37 13 H 1S 0.00299 0.07870 -0.04977 0.13845 0.07090 38 14 H 1S 0.02624 0.08196 0.01767 -0.15049 0.09580 39 15 S 1S 0.62510 -0.05912 0.05837 0.03926 -0.00588 40 1PX -0.12202 -0.02340 -0.01403 0.03444 0.01738 41 1PY 0.01083 0.16727 0.42114 0.08152 -0.00055 42 1PZ -0.18341 0.09988 0.09839 -0.05423 -0.04744 43 1D 0 -0.02557 -0.00853 -0.03373 -0.01126 -0.00118 44 1D+1 0.01120 -0.00766 -0.00702 0.00485 0.00460 45 1D-1 0.04962 -0.02978 -0.05368 -0.00611 0.00756 46 1D+2 -0.08187 0.00797 -0.02461 -0.01972 -0.00526 47 1D-2 -0.00391 -0.01390 -0.03386 -0.00482 -0.00161 48 16 O 1S 0.39517 0.16920 0.59362 0.15462 0.03067 49 1PX 0.02487 -0.01495 0.04289 0.05882 -0.02203 50 1PY -0.23577 -0.03168 -0.17852 -0.06517 0.01470 51 1PZ 0.00747 0.03347 0.04028 -0.03090 0.00266 52 17 H 1S 0.01080 0.06887 -0.00171 -0.11764 0.14623 53 18 H 1S 0.04549 0.07305 0.00802 -0.13942 -0.09548 54 19 O 1S 0.47499 -0.28207 -0.47888 -0.02385 0.05905 55 1PX 0.02953 -0.02666 -0.03268 0.00837 0.00905 56 1PY 0.22477 -0.07534 -0.09054 0.00981 0.01410 57 1PZ 0.14908 -0.05987 -0.10118 -0.01355 -0.00149 6 7 8 9 10 O O O O O Eigenvalues -- -0.90294 -0.84633 -0.77303 -0.74641 -0.71335 1 1 C 1S 0.30195 0.27564 0.10350 -0.14674 0.19184 2 1PX 0.08458 -0.16800 -0.14113 0.00147 -0.04892 3 1PY -0.14294 0.05070 0.14544 0.10898 -0.12680 4 1PZ 0.09578 -0.12550 -0.13063 -0.02706 0.00516 5 2 C 1S 0.28024 -0.19861 -0.29887 0.04887 -0.12707 6 1PX -0.16269 -0.12117 -0.01990 0.15542 -0.18487 7 1PY -0.05307 -0.07505 0.18801 0.06590 -0.06194 8 1PZ -0.08803 -0.06444 -0.06074 0.09164 -0.09873 9 3 C 1S -0.13621 -0.18339 0.20353 0.16188 -0.13085 10 1PX -0.14824 0.22228 -0.01393 -0.04677 0.09437 11 1PY 0.01980 -0.00042 0.30601 -0.09990 0.13127 12 1PZ -0.08513 0.12751 -0.08082 0.02864 0.05403 13 4 C 1S 0.10876 -0.20002 0.21733 -0.14601 0.16048 14 1PX 0.13709 0.17434 0.10158 0.08218 -0.11973 15 1PY 0.14114 0.14439 -0.25718 -0.06346 0.03451 16 1PZ 0.04177 0.06554 0.14589 0.06737 -0.08920 17 5 C 1S -0.30087 -0.17135 -0.28633 -0.07356 0.10643 18 1PX 0.13930 -0.14447 0.05279 -0.15106 0.18576 19 1PY 0.06889 -0.04311 -0.17301 -0.07636 0.08882 20 1PZ 0.07015 -0.08819 0.08590 -0.08113 0.10135 21 6 C 1S -0.26355 0.30228 0.10911 0.16775 -0.18831 22 1PX -0.03386 -0.11958 -0.06551 -0.05361 0.07103 23 1PY -0.20569 -0.15390 -0.22696 0.06314 -0.09176 24 1PZ 0.03404 -0.03768 0.02126 -0.05285 0.07413 25 7 H 1S -0.14839 0.15595 -0.17929 -0.06042 0.15030 26 8 H 1S 0.15056 0.18166 0.05576 -0.11080 0.16356 27 9 H 1S 0.11608 -0.07446 -0.25269 0.02448 -0.06670 28 10 C 1S -0.33197 0.31795 -0.16508 -0.09027 0.23978 29 1PX 0.02961 0.09550 -0.07805 -0.16675 0.10614 30 1PY 0.00325 0.02335 0.14304 -0.01671 0.00493 31 1PZ 0.01045 0.05888 -0.08023 -0.02333 0.13811 32 11 C 1S 0.36731 0.27437 -0.15000 0.12063 -0.20910 33 1PX -0.01721 0.09138 -0.02580 0.14439 -0.10422 34 1PY -0.00267 0.05762 -0.17516 0.07423 -0.11822 35 1PZ -0.00293 0.05005 0.04922 0.02344 -0.07172 36 12 H 1S -0.12570 -0.06552 -0.24985 -0.04261 0.05750 37 13 H 1S -0.12720 0.19356 0.05820 0.12451 -0.15390 38 14 H 1S 0.15467 0.19281 -0.06939 0.12466 -0.16433 39 15 S 1S -0.04027 0.03298 -0.00680 -0.41633 -0.31014 40 1PX 0.01673 -0.03053 -0.00521 -0.01562 -0.02093 41 1PY 0.00273 -0.03437 0.01494 -0.00278 -0.00063 42 1PZ -0.05382 0.07902 -0.02594 -0.08780 -0.00341 43 1D 0 -0.00179 0.00710 -0.00204 -0.00190 0.00133 44 1D+1 0.00519 -0.00551 0.00103 0.00489 -0.00107 45 1D-1 0.00823 0.00405 0.00034 0.01274 -0.00116 46 1D+2 -0.00409 0.01051 0.00029 -0.00765 -0.00642 47 1D-2 -0.00227 0.00063 -0.00224 -0.00005 0.00124 48 16 O 1S 0.05735 -0.05198 -0.03172 0.41801 0.29725 49 1PX -0.03528 -0.04910 0.00433 -0.07440 -0.01838 50 1PY 0.03723 0.03399 -0.03258 0.25311 0.15718 51 1PZ 0.00901 0.05790 -0.01114 -0.02180 -0.04159 52 17 H 1S 0.16779 0.13579 -0.17392 0.08558 -0.13452 53 18 H 1S -0.13515 0.20959 -0.07438 -0.10496 0.18001 54 19 O 1S 0.06577 -0.01846 -0.00143 0.40030 0.31362 55 1PX 0.00669 -0.00848 -0.00029 -0.03158 -0.03584 56 1PY 0.00565 -0.00716 0.00764 -0.14185 -0.15210 57 1PZ -0.01140 0.02219 -0.01043 -0.13648 -0.11188 11 12 13 14 15 O O O O O Eigenvalues -- -0.63301 -0.61061 -0.59127 -0.56413 -0.54223 1 1 C 1S -0.03724 -0.02566 0.18476 0.01434 -0.02112 2 1PX 0.25917 0.12184 -0.10283 -0.04056 -0.13824 3 1PY 0.22768 -0.24830 -0.12718 -0.01224 -0.11633 4 1PZ 0.11134 0.14841 -0.04246 0.07605 -0.02681 5 2 C 1S -0.00624 0.07847 -0.18115 -0.00665 -0.00799 6 1PX -0.11173 -0.19918 -0.05135 -0.07867 0.04872 7 1PY 0.22492 -0.20042 0.18743 0.05289 -0.05409 8 1PZ -0.12765 -0.07265 -0.10217 0.08097 0.08925 9 3 C 1S -0.10233 -0.02700 0.20188 0.05869 0.02357 10 1PX -0.15141 0.08173 0.16011 -0.10869 -0.12609 11 1PY 0.05277 0.27293 -0.03030 0.07564 0.08722 12 1PZ -0.09878 -0.01190 0.05983 0.20845 -0.02675 13 4 C 1S -0.09189 -0.02706 -0.21222 -0.01082 0.06884 14 1PX -0.11656 0.17186 -0.10943 -0.11284 -0.09378 15 1PY -0.15456 -0.16605 -0.14006 0.01968 -0.13604 16 1PZ -0.02317 0.17006 -0.05939 0.21466 0.02853 17 5 C 1S -0.00554 0.08366 0.17286 0.01093 0.01843 18 1PX -0.00728 -0.23838 -0.00765 -0.08591 0.04001 19 1PY -0.27419 0.02792 0.20119 0.05559 0.01577 20 1PZ 0.07680 -0.16298 -0.07579 0.05898 0.05471 21 6 C 1S -0.03864 -0.03062 -0.19099 -0.01706 -0.01865 22 1PX 0.30360 0.01615 0.14041 -0.04010 -0.10143 23 1PY 0.00753 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1D 0 0.00268 -0.00281 0.00171 0.01157 0.01559 44 1D+1 -0.00337 -0.00291 0.00067 -0.01491 -0.01176 45 1D-1 0.01246 0.01549 0.00858 -0.01638 0.06066 46 1D+2 0.00075 0.00394 0.00909 -0.03263 -0.01040 47 1D-2 0.00189 -0.00698 0.00375 0.00077 0.02736 48 16 O 1S 0.01550 -0.02771 0.00332 -0.09501 0.27020 49 1PX -0.02259 -0.07666 -0.04008 0.45807 0.05689 50 1PY 0.06267 -0.00542 0.04550 -0.12536 0.48177 51 1PZ 0.09603 0.13703 0.01604 -0.15935 -0.00972 52 17 H 1S 0.07236 -0.22064 0.18058 0.03606 -0.04279 53 18 H 1S 0.18854 0.14149 -0.11892 0.11843 0.02547 54 19 O 1S 0.00681 0.05632 -0.05062 0.08548 -0.25809 55 1PX 0.00317 -0.04406 -0.01652 0.29437 0.30349 56 1PY -0.02292 -0.05177 0.05080 0.00572 0.20704 57 1PZ 0.04023 0.00122 0.03789 -0.26849 0.35881 16 17 18 19 20 O O O O O Eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49621 1 1 C 1S -0.02189 0.03193 0.05402 -0.04944 0.00715 2 1PX -0.17883 0.23983 0.09799 0.13002 -0.09947 3 1PY -0.04136 0.11247 0.13249 0.02563 0.33993 4 1PZ -0.10209 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0.00828 44 1D+1 -0.01743 0.00049 -0.03381 -0.02086 0.01474 45 1D-1 0.01012 0.00269 0.02949 0.00884 0.02580 46 1D+2 -0.04061 0.00250 -0.05450 -0.01557 0.00858 47 1D-2 -0.00598 0.00167 0.00104 0.00288 0.00701 48 16 O 1S -0.08594 0.05080 0.05638 0.05397 0.03583 49 1PX 0.12500 -0.02930 0.23409 0.11585 -0.12711 50 1PY -0.12776 0.06847 0.09121 0.10277 0.05873 51 1PZ 0.40032 -0.05073 0.28481 0.05786 0.02333 52 17 H 1S 0.01219 -0.01752 -0.18814 0.29786 -0.17256 53 18 H 1S 0.07321 0.09721 -0.20757 0.17879 0.18933 54 19 O 1S 0.20934 -0.04068 0.06782 0.02794 -0.06074 55 1PX -0.03633 0.02998 0.24967 0.14137 -0.10618 56 1PY -0.37230 0.03578 -0.27007 -0.14089 0.12754 57 1PZ 0.02245 0.05628 0.17371 0.10468 0.08058 21 22 23 24 25 O O O O O Eigenvalues -- -0.47865 -0.45413 -0.43963 -0.43348 -0.42443 1 1 C 1S -0.00161 -0.03048 -0.00691 0.01486 0.00819 2 1PX -0.11086 0.28672 -0.07772 -0.02804 -0.05017 3 1PY -0.03917 0.07544 0.01370 0.31423 0.07625 4 1PZ 0.32497 0.08933 0.24460 -0.01775 0.02495 5 2 C 1S 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0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.621930 Mulliken charges: 1 1 C -0.058259 2 C -0.243054 3 C 0.191619 4 C -0.142082 5 C -0.079197 6 C -0.209112 7 H 0.173603 8 H 0.142541 9 H 0.161786 10 C -0.529714 11 C -0.101249 12 H 0.143510 13 H 0.153605 14 H 0.151095 15 S 1.191540 16 O -0.645436 17 H 0.147416 18 H 0.173318 19 O -0.621930 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084282 2 C -0.081268 3 C 0.191619 4 C -0.142082 5 C 0.064313 6 C -0.055507 10 C -0.182793 11 C 0.197262 15 S 1.191540 16 O -0.645436 19 O -0.621930 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4326 Y= 1.3993 Z= 2.4967 Tot= 2.8946 N-N= 3.410719903375D+02 E-N=-6.107239018419D+02 KE=-3.438876332940D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166866 -0.910271 2 O -1.097434 -1.073312 3 O -1.081529 -0.901502 4 O -1.015901 -1.014794 5 O -0.989757 -1.004415 6 O -0.902936 -0.910540 7 O -0.846333 -0.860963 8 O -0.773032 -0.778209 9 O -0.746415 -0.663260 10 O -0.713352 -0.678525 11 O -0.633007 -0.623531 12 O -0.610605 -0.581177 13 O -0.591270 -0.608792 14 O -0.564129 -0.457104 15 O -0.542232 -0.411879 16 O -0.534583 -0.438515 17 O -0.527141 -0.524072 18 O -0.517148 -0.439511 19 O -0.510291 -0.510813 20 O -0.496212 -0.483927 21 O -0.478653 -0.444108 22 O -0.454129 -0.442650 23 O -0.439627 -0.332846 24 O -0.433482 -0.429656 25 O -0.424430 -0.287673 26 O -0.399854 -0.381494 27 O -0.378248 -0.372071 28 O -0.341863 -0.293150 29 O -0.310608 -0.335620 30 V -0.035455 -0.293157 31 V -0.008138 -0.172504 32 V 0.022670 -0.138778 33 V 0.031837 -0.272292 34 V 0.045141 -0.197268 35 V 0.093216 -0.224200 36 V 0.104188 -0.046762 37 V 0.140930 -0.216700 38 V 0.143117 -0.210919 39 V 0.158670 -0.229719 40 V 0.169292 -0.198200 41 V 0.181685 -0.213904 42 V 0.187306 -0.207653 43 V 0.193705 -0.211957 44 V 0.206816 -0.223396 45 V 0.208152 -0.236812 46 V 0.212821 -0.253394 47 V 0.214349 -0.248243 48 V 0.214694 -0.242286 49 V 0.223196 -0.221068 50 V 0.224984 -0.220833 51 V 0.226766 -0.233542 52 V 0.233133 -0.242226 53 V 0.284554 -0.064587 54 V 0.293990 -0.120920 55 V 0.300033 -0.096035 56 V 0.305184 -0.103162 57 V 0.335960 -0.038828 Total kinetic energy from orbitals=-3.438876332940D+01 1|1| IMPERIAL COLLEGE-CHWS-270|FTS|RPM6|ZDO|C8H8O2S1|AS6115|22-Feb-201 8|0||# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultraf ine pop=full gfprint||endo ts opt||0,1|C,2.5451669485,-1.1054254099,0. 2783484567|C,1.4737563941,-1.3867183465,-0.5003387203|C,0.508874017,-0 .3564808377,-0.875693368|C,0.7366719551,0.9969236753,-0.3767883803|C,1 .8939836223,1.2267353281,0.4824936389|C,2.7631325578,0.2341166477,0.78 49515809|H,-0.8408869196,-1.7123210342,-1.8497722568|H,3.2692035543,-1 .8735256627,0.5506354998|H,1.2945150812,-2.3936912511,-0.8759792544|C, -0.6425685537,-0.6919653249,-1.5467862075|C,-0.1827266731,1.9891336477 ,-0.5838977686|H,2.0339964517,2.2388877806,0.8630884162|H,3.6345956217 ,0.4050229378,1.4131942846|H,-0.9308817765,1.9683833544,-1.3688060972| S,-2.0601177401,-0.3475879391,0.2644956818|O,-1.8045768643,1.075781958 ,0.3932632419|H,-0.1452412247,2.9315695929,-0.0511075802|H,-1.22445404 62,0.0279446829,-2.1103620267|O,-1.7901224055,-1.4212867993,1.16306885 92||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0054083|RMSD=2.927e-009|R MSF=2.059e-005|Dipole=0.1657118,0.5317754,-0.9933077|PG=C01 [X(C8H8O2S 1)]||@ A COMPUTER IS LIKE A HORSE, IT WILL SENSE WEAKNESS. -- GREG WETTSTEIN Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 13:23:30 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=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=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\endo ts opt.chk" ----------- endo ts opt ----------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.5451669485,-1.1054254099,0.2783484567 C,0,1.4737563941,-1.3867183465,-0.5003387203 C,0,0.508874017,-0.3564808377,-0.875693368 C,0,0.7366719551,0.9969236753,-0.3767883803 C,0,1.8939836223,1.2267353281,0.4824936389 C,0,2.7631325578,0.2341166477,0.7849515809 H,0,-0.8408869196,-1.7123210342,-1.8497722568 H,0,3.2692035543,-1.8735256627,0.5506354998 H,0,1.2945150812,-2.3936912511,-0.8759792544 C,0,-0.6425685537,-0.6919653249,-1.5467862075 C,0,-0.1827266731,1.9891336477,-0.5838977686 H,0,2.0339964517,2.2388877806,0.8630884162 H,0,3.6345956217,0.4050229378,1.4131942846 H,0,-0.9308817765,1.9683833544,-1.3688060972 S,0,-2.0601177401,-0.3475879391,0.2644956818 O,0,-1.8045768643,1.075781958,0.3932632419 H,0,-0.1452412247,2.9315695929,-0.0511075802 H,0,-1.2244540462,0.0279446829,-2.1103620267 O,0,-1.7901224055,-1.4212867993,1.1630688592 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4486 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4606 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0896 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4603 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4596 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3685 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3536 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0904 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0878 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0827 calculate D2E/DX2 analytically ! ! R14 R(10,18) 1.0837 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0845 calculate D2E/DX2 analytically ! ! R16 R(11,16) 2.1022 calculate D2E/DX2 analytically ! ! R17 R(11,17) 1.0833 calculate D2E/DX2 analytically ! ! R18 R(14,16) 2.1599 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4518 calculate D2E/DX2 analytically ! ! R20 R(15,19) 1.4259 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8154 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5215 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6623 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6001 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3604 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0395 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5728 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4504 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.5851 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.0813 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.0288 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.5064 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6815 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.965 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3505 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2216 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.8906 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8864 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.3434 calculate D2E/DX2 analytically ! ! A20 A(3,10,18) 122.7948 calculate D2E/DX2 analytically ! ! A21 A(7,10,18) 112.4673 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 123.9952 calculate D2E/DX2 analytically ! ! A23 A(4,11,16) 97.6408 calculate D2E/DX2 analytically ! ! A24 A(4,11,17) 122.2161 calculate D2E/DX2 analytically ! ! A25 A(14,11,17) 113.3576 calculate D2E/DX2 analytically ! ! A26 A(16,11,17) 100.1406 calculate D2E/DX2 analytically ! ! A27 A(16,15,19) 130.4672 calculate D2E/DX2 analytically ! ! A28 A(11,16,15) 121.3662 calculate D2E/DX2 analytically ! ! A29 A(14,16,15) 113.8288 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.8496 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.2328 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.4644 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.4532 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0903 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.4851 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.788 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.2126 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.1766 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -173.1059 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.9024 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 6.973 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.1774 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -174.1035 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 171.6668 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -1.2593 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -2.7116 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,18) -160.3382 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -175.3525 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,18) 27.0209 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.968 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -178.6473 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 174.9326 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -5.6827 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -21.5461 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,16) 59.3677 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,17) 166.4953 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 165.6987 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,16) -113.3874 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,17) -6.2598 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.3461 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 179.0959 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.296 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.2619 calculate D2E/DX2 analytically ! ! D35 D(4,11,16,15) -39.9914 calculate D2E/DX2 analytically ! ! D36 D(17,11,16,15) -164.7709 calculate D2E/DX2 analytically ! ! D37 D(19,15,16,11) 102.1008 calculate D2E/DX2 analytically ! ! D38 D(19,15,16,14) 134.354 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 2.545167 -1.105425 0.278348 2 6 0 1.473756 -1.386718 -0.500339 3 6 0 0.508874 -0.356481 -0.875693 4 6 0 0.736672 0.996924 -0.376788 5 6 0 1.893984 1.226735 0.482494 6 6 0 2.763133 0.234117 0.784952 7 1 0 -0.840887 -1.712321 -1.849772 8 1 0 3.269204 -1.873526 0.550635 9 1 0 1.294515 -2.393691 -0.875979 10 6 0 -0.642569 -0.691965 -1.546786 11 6 0 -0.182727 1.989134 -0.583898 12 1 0 2.033996 2.238888 0.863088 13 1 0 3.634596 0.405023 1.413194 14 1 0 -0.930882 1.968383 -1.368806 15 16 0 -2.060118 -0.347588 0.264496 16 8 0 -1.804577 1.075782 0.393263 17 1 0 -0.145241 2.931570 -0.051108 18 1 0 -1.224454 0.027945 -2.110362 19 8 0 -1.790122 -1.421287 1.163069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354031 0.000000 3 C 2.457482 1.460575 0.000000 4 C 2.849514 2.498061 1.460309 0.000000 5 C 2.429957 2.823595 2.503952 1.459640 0.000000 6 C 1.448630 2.437533 2.861508 2.457246 1.353585 7 H 4.045069 2.698993 2.146855 3.463868 4.642955 8 H 1.090113 2.136623 3.457638 3.938694 3.392269 9 H 2.134533 1.089600 2.183451 3.472269 3.913093 10 C 3.696447 2.461009 1.374313 2.474580 3.772729 11 C 4.214400 3.761289 2.462796 1.368455 2.455844 12 H 3.433314 3.913799 3.476392 2.182389 1.090371 13 H 2.180868 3.397230 3.948295 3.457217 2.138024 14 H 4.923853 4.218202 2.778678 2.169924 3.457921 15 S 4.667243 3.762051 2.810663 3.168752 4.261565 16 O 4.867355 4.196415 3.002280 2.656529 3.702715 17 H 4.862527 4.633635 3.452403 2.150975 2.711020 18 H 4.604401 3.445836 2.162548 2.791095 4.229025 19 O 4.435903 3.663472 3.252037 3.821465 4.587793 6 7 8 9 10 6 C 0.000000 7 H 4.870251 0.000000 8 H 2.180176 4.762435 0.000000 9 H 3.438154 2.443866 2.491023 0.000000 10 C 4.230063 1.082708 4.593171 2.664235 0.000000 11 C 3.692143 3.966911 5.303124 4.634297 2.885637 12 H 2.134678 5.588973 4.305265 5.003197 4.643425 13 H 1.087817 5.929590 2.463595 4.306866 5.315920 14 H 4.614336 3.713087 6.007099 4.921683 2.681838 15 S 4.886000 2.796274 5.550858 4.091550 2.325679 16 O 4.661093 3.705864 5.870812 4.822094 2.870363 17 H 4.053873 5.028403 5.925324 5.577788 3.951505 18 H 4.932159 1.800987 5.557828 3.705837 1.083734 19 O 4.859574 3.172217 5.116285 3.823385 3.031848 11 12 13 14 15 11 C 0.000000 12 H 2.658949 0.000000 13 H 4.590178 2.495515 0.000000 14 H 1.084550 3.720891 5.570207 0.000000 15 S 3.115227 4.879543 5.857960 3.050667 0.000000 16 O 2.102250 4.038341 5.574475 2.159854 1.451849 17 H 1.083262 2.462649 4.776482 1.811433 3.810411 18 H 2.694727 4.934286 6.013984 2.097950 2.545448 19 O 4.155308 5.301957 5.729357 4.317239 1.425889 16 17 18 19 16 O 0.000000 17 H 2.528796 0.000000 18 H 2.775364 3.719713 0.000000 19 O 2.613075 4.809077 3.624307 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 -2.515778 -1.170599 -0.231220 2 6 0 -1.428062 -1.401897 0.541292 3 6 0 -0.489631 -0.335397 0.880709 4 6 0 -0.762408 0.998430 0.352505 5 6 0 -1.935368 1.173854 -0.498342 6 6 0 -2.778406 0.149475 -0.766906 7 1 0 0.909881 -1.627710 1.870801 8 1 0 -3.220007 -1.965688 -0.476662 9 1 0 -1.215311 -2.393915 0.938616 10 6 0 0.678474 -0.621122 1.546012 11 6 0 0.129815 2.021559 0.525174 12 1 0 -2.109116 2.172064 -0.901202 13 1 0 -3.661383 0.279881 -1.388752 14 1 0 0.886883 2.041404 1.301512 15 16 0 2.065248 -0.279550 -0.289463 16 8 0 1.766785 1.132305 -0.448996 17 1 0 0.058901 2.949407 -0.029376 18 1 0 1.245249 0.128709 2.085454 19 8 0 1.816855 -1.381952 -1.159044 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575813 0.8108678 0.6889837 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -4.754131054775 -2.212112069572 -0.436942447506 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 -2.698645511480 -2.649202211841 1.022893755857 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 -0.925268674126 -0.633809161757 1.664299327125 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 -1.440741454176 1.886759148110 0.666138183043 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 -3.657315020713 2.218261642850 -0.941729155434 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 -5.250427174916 0.282466478378 -1.449241793312 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 H7 Shell 7 S 6 bf 25 - 25 1.719426261878 -3.075925419691 3.535301210009 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 H8 Shell 8 S 6 bf 26 - 26 -6.084931941856 -3.714612506766 -0.900759758505 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 H9 Shell 9 S 6 bf 27 - 27 -2.296604490621 -4.523843378699 1.773727021399 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 C10 Shell 10 SP 6 bf 28 - 31 1.282129826645 -1.173749739955 2.921539464626 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 C11 Shell 11 SP 6 bf 32 - 35 0.245314289005 3.820193491153 0.992434506459 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 H12 Shell 12 S 6 bf 36 - 36 -3.985650848031 4.104605887682 -1.703024476357 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 -6.919010195541 0.528898321687 -2.624361526859 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 1.675966049632 3.857694253563 2.459501689770 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 3.902752544344 -0.528272046659 -0.547006631329 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 3.338740403175 2.139746592015 -0.848480039399 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 H17 Shell 17 S 6 bf 52 - 52 0.111307443774 5.573571630654 -0.055513461248 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 H18 Shell 18 S 6 bf 53 - 53 2.353180090827 0.243225413532 3.940937763560 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 O19 Shell 19 SP 6 bf 54 - 57 3.433357792781 -2.611509956968 -2.190276636308 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 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 341.0719903375 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: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\endo ts opt.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=1902523. 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) = -0.540825592071E-02 A.U. after 2 cycles NFock= 1 Conv=0.37D-09 -V/T= 0.9998 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=3.02D-01 Max=4.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.74D-02 Max=8.74D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.71D-02 Max=2.46D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.80D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.34D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.81D-04 Max=3.16D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.91D-05 Max=9.23D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.75D-05 Max=3.27D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.28D-06 Max=1.00D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.41D-06 Max=2.62D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=6.32D-07 Max=5.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.27D-07 Max=9.94D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.43D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.31D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.48 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 -- -1.16687 -1.09743 -1.08153 -1.01590 -0.98976 Alpha occ. eigenvalues -- -0.90294 -0.84633 -0.77303 -0.74641 -0.71335 Alpha occ. eigenvalues -- -0.63301 -0.61061 -0.59127 -0.56413 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49621 Alpha occ. eigenvalues -- -0.47865 -0.45413 -0.43963 -0.43348 -0.42443 Alpha occ. eigenvalues -- -0.39985 -0.37825 -0.34186 -0.31061 Alpha virt. eigenvalues -- -0.03545 -0.00814 0.02267 0.03184 0.04514 Alpha virt. eigenvalues -- 0.09322 0.10419 0.14093 0.14312 0.15867 Alpha virt. eigenvalues -- 0.16929 0.18168 0.18731 0.19370 0.20682 Alpha virt. eigenvalues -- 0.20815 0.21282 0.21435 0.21469 0.22320 Alpha virt. eigenvalues -- 0.22498 0.22677 0.23313 0.28455 0.29399 Alpha virt. eigenvalues -- 0.30003 0.30518 0.33596 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16687 -1.09743 -1.08153 -1.01590 -0.98976 1 1 C 1S 0.01746 0.28011 -0.16944 0.37494 -0.15788 2 1PX 0.00949 0.07615 -0.03875 0.01540 -0.08768 3 1PY 0.00542 0.07244 -0.03901 0.06647 0.07893 4 1PZ 0.00376 0.03007 -0.01486 -0.00703 -0.07868 5 2 C 1S 0.03682 0.30291 -0.16240 0.15009 -0.36705 6 1PX 0.01455 -0.00721 0.01903 -0.15419 -0.04007 7 1PY 0.01571 0.10459 -0.04559 -0.00645 -0.01963 8 1PZ 0.00064 -0.03298 0.02464 -0.09602 -0.01963 9 3 C 1S 0.09733 0.38043 -0.12683 -0.27185 -0.31005 10 1PX 0.03427 -0.03683 0.04716 -0.15042 -0.04022 11 1PY 0.00679 0.03575 0.01152 -0.08261 0.18562 12 1PZ -0.00918 -0.04392 0.02571 -0.06010 -0.06055 13 4 C 1S 0.06826 0.38384 -0.10971 -0.27891 0.29198 14 1PX 0.02356 -0.01059 0.04876 -0.16613 -0.03749 15 1PY -0.01773 -0.05937 0.03625 -0.04588 0.19158 16 1PZ 0.00483 -0.00585 0.01389 -0.08311 -0.08853 17 5 C 1S 0.02357 0.30720 -0.15153 0.14485 0.38241 18 1PX 0.01038 0.03227 0.00482 -0.13183 0.03100 19 1PY -0.00768 -0.09032 0.05331 -0.10972 0.01345 20 1PZ 0.00675 0.04647 -0.01384 -0.05438 0.01745 21 6 C 1S 0.01506 0.27687 -0.16410 0.36622 0.17682 22 1PX 0.00852 0.09258 -0.04632 0.03901 0.04933 23 1PY -0.00031 -0.00296 0.00638 -0.04772 0.13495 24 1PZ 0.00494 0.06167 -0.03272 0.03947 -0.00470 25 7 H 1S 0.03503 0.05692 -0.01693 -0.10547 -0.14020 26 8 H 1S 0.00366 0.08042 -0.05203 0.14333 -0.06408 27 9 H 1S 0.01327 0.09186 -0.05035 0.03758 -0.16768 28 10 C 1S 0.09892 0.18260 -0.02669 -0.30857 -0.30695 29 1PX 0.00114 -0.08344 0.03499 0.07192 0.09606 30 1PY 0.01574 0.03649 0.01517 -0.05437 0.02748 31 1PZ -0.04588 -0.04850 0.01271 0.04136 0.04128 32 11 C 1S 0.04413 0.20576 -0.00355 -0.33856 0.31392 33 1PX 0.00053 -0.05322 0.03966 0.04413 -0.08907 34 1PY -0.02952 -0.08543 0.00442 0.08564 -0.03163 35 1PZ -0.00119 -0.00999 0.00106 -0.01453 -0.04010 36 12 H 1S 0.00665 0.09596 -0.04542 0.03479 0.17745 37 13 H 1S 0.00299 0.07870 -0.04977 0.13845 0.07090 38 14 H 1S 0.02624 0.08196 0.01767 -0.15049 0.09580 39 15 S 1S 0.62510 -0.05912 0.05837 0.03926 -0.00588 40 1PX -0.12202 -0.02340 -0.01403 0.03444 0.01738 41 1PY 0.01083 0.16727 0.42114 0.08152 -0.00055 42 1PZ -0.18341 0.09988 0.09839 -0.05423 -0.04744 43 1D 0 -0.02557 -0.00853 -0.03373 -0.01126 -0.00118 44 1D+1 0.01120 -0.00766 -0.00702 0.00485 0.00460 45 1D-1 0.04962 -0.02978 -0.05368 -0.00611 0.00756 46 1D+2 -0.08187 0.00797 -0.02461 -0.01972 -0.00526 47 1D-2 -0.00391 -0.01390 -0.03386 -0.00482 -0.00161 48 16 O 1S 0.39517 0.16920 0.59362 0.15462 0.03067 49 1PX 0.02487 -0.01495 0.04289 0.05882 -0.02203 50 1PY -0.23577 -0.03168 -0.17852 -0.06517 0.01470 51 1PZ 0.00747 0.03347 0.04028 -0.03090 0.00266 52 17 H 1S 0.01080 0.06887 -0.00171 -0.11764 0.14623 53 18 H 1S 0.04549 0.07305 0.00802 -0.13942 -0.09548 54 19 O 1S 0.47499 -0.28207 -0.47888 -0.02385 0.05905 55 1PX 0.02953 -0.02666 -0.03268 0.00837 0.00905 56 1PY 0.22477 -0.07534 -0.09054 0.00981 0.01410 57 1PZ 0.14908 -0.05987 -0.10118 -0.01355 -0.00149 6 7 8 9 10 O O O O O Eigenvalues -- -0.90294 -0.84633 -0.77303 -0.74641 -0.71335 1 1 C 1S 0.30195 0.27564 0.10350 -0.14674 0.19184 2 1PX 0.08458 -0.16800 -0.14113 0.00147 -0.04892 3 1PY -0.14294 0.05070 0.14544 0.10898 -0.12680 4 1PZ 0.09578 -0.12550 -0.13063 -0.02706 0.00516 5 2 C 1S 0.28024 -0.19861 -0.29887 0.04887 -0.12707 6 1PX -0.16269 -0.12117 -0.01990 0.15542 -0.18487 7 1PY -0.05307 -0.07505 0.18801 0.06590 -0.06194 8 1PZ -0.08803 -0.06444 -0.06074 0.09164 -0.09873 9 3 C 1S -0.13621 -0.18339 0.20353 0.16188 -0.13085 10 1PX -0.14824 0.22228 -0.01393 -0.04677 0.09437 11 1PY 0.01980 -0.00042 0.30601 -0.09990 0.13127 12 1PZ -0.08513 0.12751 -0.08082 0.02864 0.05403 13 4 C 1S 0.10876 -0.20002 0.21733 -0.14601 0.16048 14 1PX 0.13709 0.17434 0.10158 0.08218 -0.11973 15 1PY 0.14114 0.14439 -0.25718 -0.06346 0.03451 16 1PZ 0.04177 0.06554 0.14589 0.06737 -0.08920 17 5 C 1S -0.30087 -0.17135 -0.28633 -0.07356 0.10643 18 1PX 0.13930 -0.14447 0.05279 -0.15106 0.18576 19 1PY 0.06889 -0.04311 -0.17301 -0.07636 0.08882 20 1PZ 0.07015 -0.08819 0.08590 -0.08113 0.10135 21 6 C 1S -0.26355 0.30228 0.10911 0.16775 -0.18831 22 1PX -0.03386 -0.11958 -0.06551 -0.05361 0.07103 23 1PY -0.20569 -0.15390 -0.22696 0.06314 -0.09176 24 1PZ 0.03404 -0.03768 0.02126 -0.05285 0.07413 25 7 H 1S -0.14839 0.15595 -0.17929 -0.06042 0.15030 26 8 H 1S 0.15056 0.18166 0.05576 -0.11080 0.16356 27 9 H 1S 0.11608 -0.07446 -0.25269 0.02448 -0.06670 28 10 C 1S -0.33197 0.31795 -0.16508 -0.09027 0.23978 29 1PX 0.02961 0.09550 -0.07805 -0.16675 0.10614 30 1PY 0.00325 0.02335 0.14304 -0.01671 0.00493 31 1PZ 0.01045 0.05888 -0.08023 -0.02333 0.13811 32 11 C 1S 0.36731 0.27437 -0.15000 0.12063 -0.20910 33 1PX -0.01721 0.09138 -0.02580 0.14439 -0.10422 34 1PY -0.00267 0.05762 -0.17516 0.07423 -0.11822 35 1PZ -0.00293 0.05005 0.04922 0.02344 -0.07172 36 12 H 1S -0.12570 -0.06552 -0.24985 -0.04261 0.05750 37 13 H 1S -0.12720 0.19356 0.05820 0.12451 -0.15390 38 14 H 1S 0.15467 0.19281 -0.06939 0.12466 -0.16433 39 15 S 1S -0.04027 0.03298 -0.00680 -0.41633 -0.31014 40 1PX 0.01673 -0.03053 -0.00521 -0.01562 -0.02093 41 1PY 0.00273 -0.03437 0.01494 -0.00278 -0.00063 42 1PZ -0.05382 0.07902 -0.02594 -0.08780 -0.00341 43 1D 0 -0.00179 0.00710 -0.00204 -0.00190 0.00133 44 1D+1 0.00519 -0.00551 0.00103 0.00489 -0.00107 45 1D-1 0.00823 0.00405 0.00034 0.01274 -0.00116 46 1D+2 -0.00409 0.01051 0.00029 -0.00765 -0.00642 47 1D-2 -0.00227 0.00063 -0.00224 -0.00005 0.00124 48 16 O 1S 0.05735 -0.05198 -0.03172 0.41801 0.29725 49 1PX -0.03528 -0.04910 0.00433 -0.07440 -0.01838 50 1PY 0.03723 0.03399 -0.03258 0.25311 0.15718 51 1PZ 0.00901 0.05790 -0.01114 -0.02180 -0.04159 52 17 H 1S 0.16779 0.13579 -0.17392 0.08558 -0.13452 53 18 H 1S -0.13515 0.20959 -0.07438 -0.10496 0.18001 54 19 O 1S 0.06577 -0.01846 -0.00143 0.40030 0.31362 55 1PX 0.00669 -0.00848 -0.00029 -0.03158 -0.03584 56 1PY 0.00565 -0.00716 0.00764 -0.14185 -0.15210 57 1PZ -0.01140 0.02219 -0.01043 -0.13648 -0.11188 11 12 13 14 15 O O O O O Eigenvalues -- -0.63301 -0.61061 -0.59127 -0.56413 -0.54223 1 1 C 1S -0.03724 -0.02566 0.18476 0.01434 -0.02112 2 1PX 0.25917 0.12184 -0.10283 -0.04056 -0.13824 3 1PY 0.22768 -0.24830 -0.12718 -0.01224 -0.11633 4 1PZ 0.11134 0.14841 -0.04246 0.07605 -0.02681 5 2 C 1S -0.00624 0.07847 -0.18115 -0.00665 -0.00799 6 1PX -0.11173 -0.19918 -0.05135 -0.07867 0.04872 7 1PY 0.22492 -0.20042 0.18743 0.05289 -0.05409 8 1PZ -0.12765 -0.07265 -0.10217 0.08097 0.08925 9 3 C 1S -0.10233 -0.02700 0.20188 0.05869 0.02357 10 1PX -0.15141 0.08173 0.16011 -0.10869 -0.12609 11 1PY 0.05277 0.27293 -0.03030 0.07564 0.08722 12 1PZ -0.09878 -0.01190 0.05983 0.20845 -0.02675 13 4 C 1S -0.09189 -0.02706 -0.21222 -0.01082 0.06884 14 1PX -0.11656 0.17186 -0.10943 -0.11284 -0.09378 15 1PY -0.15456 -0.16605 -0.14006 0.01968 -0.13604 16 1PZ -0.02317 0.17006 -0.05939 0.21466 0.02853 17 5 C 1S -0.00554 0.08366 0.17286 0.01093 0.01843 18 1PX -0.00728 -0.23838 -0.00765 -0.08591 0.04001 19 1PY -0.27419 0.02792 0.20119 0.05559 0.01577 20 1PZ 0.07680 -0.16298 -0.07579 0.05898 0.05471 21 6 C 1S -0.03864 -0.03062 -0.19099 -0.01706 -0.01865 22 1PX 0.30360 0.01615 0.14041 -0.04010 -0.10143 23 1PY 0.00753 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1D 0 0.00268 -0.00281 0.00171 0.01157 0.01559 44 1D+1 -0.00337 -0.00291 0.00067 -0.01491 -0.01176 45 1D-1 0.01246 0.01549 0.00858 -0.01638 0.06066 46 1D+2 0.00075 0.00394 0.00909 -0.03263 -0.01040 47 1D-2 0.00189 -0.00698 0.00375 0.00077 0.02736 48 16 O 1S 0.01550 -0.02771 0.00332 -0.09501 0.27020 49 1PX -0.02259 -0.07666 -0.04008 0.45807 0.05689 50 1PY 0.06267 -0.00542 0.04550 -0.12536 0.48177 51 1PZ 0.09603 0.13703 0.01604 -0.15935 -0.00972 52 17 H 1S 0.07236 -0.22064 0.18058 0.03606 -0.04279 53 18 H 1S 0.18854 0.14149 -0.11892 0.11843 0.02547 54 19 O 1S 0.00681 0.05632 -0.05062 0.08548 -0.25809 55 1PX 0.00317 -0.04406 -0.01652 0.29437 0.30349 56 1PY -0.02292 -0.05177 0.05080 0.00572 0.20704 57 1PZ 0.04023 0.00122 0.03789 -0.26849 0.35881 16 17 18 19 20 O O O O O Eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49621 1 1 C 1S -0.02189 0.03193 0.05402 -0.04944 0.00715 2 1PX -0.17883 0.23983 0.09799 0.13002 -0.09947 3 1PY -0.04136 0.11247 0.13249 0.02563 0.33993 4 1PZ -0.10209 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0.00828 44 1D+1 -0.01743 0.00049 -0.03381 -0.02086 0.01474 45 1D-1 0.01012 0.00269 0.02949 0.00884 0.02580 46 1D+2 -0.04061 0.00250 -0.05450 -0.01557 0.00858 47 1D-2 -0.00598 0.00167 0.00104 0.00288 0.00701 48 16 O 1S -0.08594 0.05080 0.05638 0.05397 0.03583 49 1PX 0.12500 -0.02930 0.23409 0.11585 -0.12711 50 1PY -0.12776 0.06847 0.09121 0.10277 0.05873 51 1PZ 0.40032 -0.05073 0.28481 0.05786 0.02333 52 17 H 1S 0.01219 -0.01752 -0.18814 0.29786 -0.17256 53 18 H 1S 0.07321 0.09721 -0.20757 0.17879 0.18933 54 19 O 1S 0.20934 -0.04068 0.06782 0.02794 -0.06074 55 1PX -0.03633 0.02998 0.24967 0.14137 -0.10618 56 1PY -0.37230 0.03578 -0.27007 -0.14089 0.12754 57 1PZ 0.02245 0.05628 0.17371 0.10468 0.08058 21 22 23 24 25 O O O O O Eigenvalues -- -0.47865 -0.45413 -0.43963 -0.43348 -0.42443 1 1 C 1S -0.00161 -0.03048 -0.00691 0.01486 0.00819 2 1PX -0.11086 0.28672 -0.07772 -0.02804 -0.05017 3 1PY -0.03917 0.07544 0.01370 0.31423 0.07625 4 1PZ 0.32497 0.08933 0.24460 -0.01775 0.02495 5 2 C 1S 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0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.621930 Mulliken charges: 1 1 C -0.058259 2 C -0.243054 3 C 0.191619 4 C -0.142082 5 C -0.079197 6 C -0.209112 7 H 0.173603 8 H 0.142541 9 H 0.161786 10 C -0.529714 11 C -0.101249 12 H 0.143510 13 H 0.153605 14 H 0.151095 15 S 1.191540 16 O -0.645436 17 H 0.147416 18 H 0.173318 19 O -0.621930 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084282 2 C -0.081268 3 C 0.191619 4 C -0.142082 5 C 0.064313 6 C -0.055507 10 C -0.182793 11 C 0.197262 15 S 1.191540 16 O -0.645436 19 O -0.621930 APT charges: 1 1 C 0.092316 2 C -0.377370 3 C 0.421946 4 C -0.389674 5 C 0.002464 6 C -0.389029 7 H 0.226144 8 H 0.172857 9 H 0.181022 10 C -0.820347 11 C 0.035959 12 H 0.161251 13 H 0.194639 14 H 0.133585 15 S 1.084077 16 O -0.518944 17 H 0.187631 18 H 0.186396 19 O -0.584931 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.265172 2 C -0.196348 3 C 0.421946 4 C -0.389674 5 C 0.163715 6 C -0.194390 10 C -0.407807 11 C 0.357174 15 S 1.084077 16 O -0.518944 19 O -0.584931 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4326 Y= 1.3993 Z= 2.4967 Tot= 2.8946 N-N= 3.410719903375D+02 E-N=-6.107239018443D+02 KE=-3.438876332919D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166866 -0.910271 2 O -1.097434 -1.073312 3 O -1.081529 -0.901502 4 O -1.015901 -1.014794 5 O -0.989757 -1.004415 6 O -0.902936 -0.910540 7 O -0.846333 -0.860963 8 O -0.773032 -0.778209 9 O -0.746415 -0.663260 10 O -0.713352 -0.678525 11 O -0.633007 -0.623531 12 O -0.610605 -0.581177 13 O -0.591270 -0.608792 14 O -0.564129 -0.457104 15 O -0.542232 -0.411879 16 O -0.534583 -0.438515 17 O -0.527141 -0.524072 18 O -0.517148 -0.439511 19 O -0.510291 -0.510813 20 O -0.496212 -0.483927 21 O -0.478653 -0.444108 22 O -0.454129 -0.442650 23 O -0.439627 -0.332846 24 O -0.433482 -0.429656 25 O -0.424430 -0.287673 26 O -0.399854 -0.381494 27 O -0.378248 -0.372071 28 O -0.341863 -0.293150 29 O -0.310608 -0.335620 30 V -0.035455 -0.293157 31 V -0.008138 -0.172504 32 V 0.022670 -0.138778 33 V 0.031837 -0.272292 34 V 0.045141 -0.197268 35 V 0.093216 -0.224200 36 V 0.104188 -0.046762 37 V 0.140930 -0.216700 38 V 0.143117 -0.210919 39 V 0.158670 -0.229719 40 V 0.169292 -0.198200 41 V 0.181685 -0.213904 42 V 0.187306 -0.207653 43 V 0.193705 -0.211957 44 V 0.206816 -0.223396 45 V 0.208152 -0.236812 46 V 0.212821 -0.253394 47 V 0.214349 -0.248243 48 V 0.214694 -0.242286 49 V 0.223196 -0.221068 50 V 0.224984 -0.220833 51 V 0.226766 -0.233542 52 V 0.233133 -0.242226 53 V 0.284554 -0.064587 54 V 0.293990 -0.120920 55 V 0.300033 -0.096035 56 V 0.305184 -0.103162 57 V 0.335960 -0.038828 Total kinetic energy from orbitals=-3.438876332919D+01 Exact polarizability: 132.287 0.506 127.143 18.876 -2.741 60.007 Approx polarizability: 99.506 5.257 124.264 19.006 1.583 50.925 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 --- -334.4468 -1.5684 -0.7021 -0.0428 0.2190 0.7807 Low frequencies --- 1.3349 63.4876 84.1822 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2403530 16.0678203 44.7098015 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 -- -334.4468 63.4875 84.1822 Red. masses -- 7.0702 7.4444 5.2901 Frc consts -- 0.4659 0.0177 0.0221 IR Inten -- 32.7596 1.6147 0.0352 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 -0.12 0.06 0.00 -0.22 0.04 0.20 2 6 0.01 0.02 0.02 -0.03 -0.01 -0.15 -0.20 0.02 0.17 3 6 0.00 0.00 -0.06 -0.03 -0.02 -0.10 -0.06 -0.05 -0.01 4 6 0.03 -0.07 -0.04 -0.06 0.01 -0.02 0.01 -0.06 -0.08 5 6 0.05 -0.01 0.01 -0.16 0.09 0.15 0.06 -0.07 -0.16 6 6 0.00 0.00 0.02 -0.21 0.11 0.18 -0.06 -0.01 -0.01 7 1 0.15 -0.02 -0.25 -0.03 -0.06 -0.15 -0.08 -0.09 -0.04 8 1 0.00 0.01 0.02 -0.13 0.07 -0.01 -0.34 0.10 0.38 9 1 0.00 0.02 0.02 0.04 -0.05 -0.29 -0.30 0.05 0.31 10 6 0.22 -0.01 -0.26 -0.03 -0.04 -0.10 -0.05 -0.08 -0.05 11 6 0.32 -0.17 -0.22 -0.01 -0.02 -0.07 -0.01 -0.06 -0.03 12 1 0.05 0.00 0.02 -0.21 0.12 0.26 0.18 -0.11 -0.32 13 1 0.00 0.04 0.04 -0.30 0.18 0.32 -0.03 -0.01 -0.04 14 1 -0.05 0.00 0.14 0.04 -0.05 -0.12 -0.09 -0.04 0.05 15 16 -0.09 0.01 0.13 0.10 0.02 0.04 0.08 0.02 0.00 16 8 -0.30 0.10 0.15 -0.08 -0.04 -0.14 0.11 0.04 0.13 17 1 0.44 -0.26 -0.40 -0.04 0.00 -0.04 0.04 -0.06 -0.05 18 1 -0.03 -0.04 0.06 -0.07 -0.06 -0.03 0.01 -0.10 -0.09 19 8 -0.03 0.05 0.02 0.42 -0.14 0.16 0.17 0.14 -0.16 4 5 6 A A A Frequencies -- 115.2454 176.8666 224.0826 Red. masses -- 6.5540 8.9202 4.8697 Frc consts -- 0.0513 0.1644 0.1441 IR Inten -- 2.6449 1.3543 19.2937 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.02 0.14 -0.03 -0.08 0.02 -0.03 -0.09 2 6 -0.10 0.03 0.15 0.06 0.08 0.07 -0.04 -0.06 -0.03 3 6 -0.03 -0.02 0.13 -0.03 0.15 0.10 -0.07 -0.05 0.12 4 6 0.03 -0.01 0.13 -0.08 0.11 0.06 0.07 -0.07 -0.01 5 6 0.16 0.01 -0.05 -0.11 0.05 0.09 0.02 -0.01 0.08 6 6 0.19 0.02 -0.17 0.03 -0.04 -0.02 -0.02 0.03 0.06 7 1 -0.02 -0.10 0.00 -0.04 0.19 0.19 -0.21 -0.01 0.37 8 1 -0.01 0.08 -0.03 0.27 -0.11 -0.19 0.08 -0.03 -0.24 9 1 -0.25 0.06 0.29 0.09 0.10 0.12 -0.03 -0.08 -0.09 10 6 -0.02 -0.08 0.06 -0.01 0.16 0.08 -0.20 -0.03 0.31 11 6 0.04 -0.03 0.19 -0.03 0.11 -0.09 0.20 -0.15 -0.20 12 1 0.25 0.00 -0.11 -0.24 0.07 0.18 0.00 0.03 0.16 13 1 0.32 0.01 -0.36 0.04 -0.10 -0.05 -0.08 0.10 0.16 14 1 0.02 -0.08 0.20 -0.03 0.19 -0.09 0.15 -0.06 -0.15 15 16 -0.08 0.07 -0.10 -0.10 -0.18 0.03 -0.02 0.06 -0.01 16 8 -0.28 0.01 -0.18 -0.10 -0.16 0.18 0.05 0.06 -0.11 17 1 0.06 0.00 0.23 -0.01 0.03 -0.22 0.27 -0.22 -0.34 18 1 0.08 -0.12 0.01 0.01 0.20 0.00 -0.14 -0.01 0.19 19 8 0.21 -0.10 0.04 0.31 0.05 -0.38 0.01 0.11 -0.06 7 8 9 A A A Frequencies -- 242.7566 295.1673 304.8311 Red. masses -- 3.9104 14.1804 9.0800 Frc consts -- 0.1358 0.7279 0.4971 IR Inten -- 0.1954 60.4574 70.7783 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.12 -0.04 0.06 0.06 -0.01 0.03 -0.02 2 6 -0.15 0.05 0.16 0.02 0.00 -0.04 0.01 0.01 -0.05 3 6 -0.09 0.02 0.09 0.04 -0.04 -0.02 -0.04 0.02 0.04 4 6 -0.10 0.02 0.11 -0.01 -0.01 0.04 -0.06 -0.02 -0.03 5 6 -0.14 0.04 0.16 0.05 0.01 -0.05 -0.01 0.01 -0.07 6 6 0.04 -0.04 -0.13 0.02 0.04 -0.03 -0.07 0.04 0.02 7 1 0.05 -0.07 -0.24 0.01 0.00 0.07 -0.02 0.27 0.36 8 1 0.12 -0.07 -0.25 -0.12 0.09 0.15 0.03 0.01 -0.07 9 1 -0.28 0.10 0.37 0.02 -0.03 -0.10 0.06 -0.02 -0.14 10 6 0.04 -0.04 -0.13 0.03 -0.01 0.03 -0.08 0.18 0.16 11 6 0.02 -0.04 -0.09 -0.09 0.02 0.09 0.04 -0.09 0.04 12 1 -0.27 0.09 0.36 0.15 -0.01 -0.15 0.04 0.00 -0.11 13 1 0.14 -0.07 -0.27 0.07 0.02 -0.11 -0.12 0.04 0.09 14 1 0.07 -0.01 -0.14 0.09 -0.07 -0.09 -0.18 -0.11 0.26 15 16 0.12 0.01 -0.01 0.21 -0.09 0.32 0.31 -0.01 -0.18 16 8 0.08 0.01 -0.03 -0.27 -0.22 -0.48 -0.34 -0.09 0.25 17 1 0.04 -0.09 -0.18 -0.20 0.09 0.21 0.22 -0.11 -0.02 18 1 0.07 -0.08 -0.11 -0.10 0.00 0.15 -0.05 0.33 -0.09 19 8 -0.06 0.01 0.03 -0.15 0.34 -0.22 -0.12 -0.06 0.02 10 11 12 A A A Frequencies -- 348.8157 420.3218 434.7594 Red. masses -- 2.7531 2.6377 2.5782 Frc consts -- 0.1974 0.2746 0.2871 IR Inten -- 15.3802 2.7198 9.3353 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.01 0.07 -0.10 -0.03 -0.09 -0.01 0.15 2 6 -0.03 -0.03 0.01 0.03 0.06 0.06 0.10 -0.02 -0.13 3 6 -0.06 -0.01 -0.04 -0.06 0.15 -0.01 -0.03 0.07 -0.03 4 6 -0.05 -0.01 -0.03 0.01 0.13 -0.09 -0.09 0.11 0.12 5 6 -0.05 0.01 -0.01 -0.03 -0.01 -0.09 -0.06 0.01 0.05 6 6 -0.02 -0.02 -0.01 -0.04 -0.07 0.10 0.08 -0.08 -0.10 7 1 0.17 0.34 0.15 -0.32 -0.22 -0.22 -0.11 -0.07 -0.12 8 1 -0.02 -0.02 -0.02 0.22 -0.19 -0.15 -0.26 0.05 0.46 9 1 -0.03 -0.01 0.04 0.12 0.10 0.12 0.26 -0.04 -0.27 10 6 0.02 0.24 -0.05 -0.11 -0.11 -0.05 -0.08 -0.02 0.02 11 6 0.10 -0.17 0.16 0.11 0.02 0.09 0.10 -0.02 -0.02 12 1 -0.06 0.01 0.01 -0.10 -0.07 -0.17 -0.07 -0.03 -0.02 13 1 -0.02 -0.04 -0.02 -0.16 -0.09 0.26 0.29 -0.19 -0.41 14 1 0.04 -0.44 0.24 0.01 -0.21 0.20 0.11 -0.07 -0.03 15 16 -0.03 -0.01 0.02 0.02 0.00 0.01 0.01 0.00 -0.01 16 8 0.09 0.02 -0.07 -0.02 -0.01 -0.03 0.01 0.01 0.01 17 1 0.29 -0.05 0.35 0.32 0.10 0.21 0.21 -0.04 -0.08 18 1 -0.12 0.43 -0.14 0.06 -0.33 0.07 -0.09 -0.11 0.14 19 8 0.03 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 448.0985 490.1414 558.0361 Red. masses -- 2.8212 4.8945 6.7864 Frc consts -- 0.3338 0.6928 1.2451 IR Inten -- 6.1201 0.6733 1.6907 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.11 0.18 0.05 -0.24 -0.08 -0.14 2 6 0.02 -0.01 -0.06 0.13 0.16 0.02 -0.11 0.30 -0.15 3 6 -0.12 0.03 0.21 0.16 0.04 0.11 0.14 0.07 0.05 4 6 -0.11 0.01 0.19 -0.15 -0.10 -0.08 0.15 0.04 0.07 5 6 0.09 -0.05 -0.12 -0.17 0.04 -0.10 0.02 -0.34 0.11 6 6 -0.07 0.04 0.07 -0.16 0.05 -0.14 -0.22 -0.12 -0.12 7 1 0.17 0.00 -0.23 -0.02 -0.21 -0.01 0.11 0.03 0.13 8 1 0.13 -0.04 -0.23 0.16 0.07 0.18 -0.10 -0.23 0.00 9 1 0.19 -0.09 -0.37 0.05 0.11 -0.03 -0.13 0.30 -0.09 10 6 0.06 0.03 -0.07 0.13 -0.12 0.13 0.14 0.03 0.10 11 6 -0.03 -0.02 -0.02 -0.07 -0.21 0.00 0.12 0.10 0.07 12 1 0.36 -0.14 -0.46 -0.10 0.08 -0.02 0.01 -0.31 0.13 13 1 -0.09 0.07 0.10 -0.16 -0.12 -0.15 -0.17 0.14 -0.13 14 1 -0.08 0.11 0.02 -0.14 -0.40 0.09 0.13 0.12 0.07 15 16 0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 16 8 0.06 0.01 -0.03 0.03 0.01 -0.01 0.00 0.00 -0.01 17 1 0.07 -0.16 -0.26 0.12 -0.15 0.09 0.07 0.11 0.10 18 1 0.04 0.01 -0.02 0.27 -0.30 0.23 0.14 0.03 0.10 19 8 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 16 17 18 A A A Frequencies -- 703.0401 711.1440 747.8921 Red. masses -- 1.1952 2.2530 1.1282 Frc consts -- 0.3481 0.6713 0.3718 IR Inten -- 23.6559 0.2072 5.8739 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.04 0.01 0.05 0.00 0.00 0.01 2 6 0.01 -0.01 -0.02 0.00 -0.01 -0.01 -0.01 0.00 0.01 3 6 -0.02 0.01 0.04 -0.12 0.04 0.20 0.03 -0.01 -0.05 4 6 0.04 -0.02 -0.05 0.12 -0.05 -0.17 -0.03 0.02 0.04 5 6 0.01 0.00 0.01 -0.02 0.01 0.03 -0.01 0.01 0.01 6 6 0.03 -0.01 -0.02 0.02 -0.01 -0.04 -0.01 0.00 0.01 7 1 0.06 -0.02 -0.11 -0.10 0.02 0.10 -0.35 0.08 0.59 8 1 -0.10 0.04 0.13 0.04 -0.02 -0.08 0.06 -0.03 -0.09 9 1 -0.01 0.00 0.00 0.32 -0.15 -0.53 0.05 -0.02 -0.07 10 6 0.00 0.01 0.00 0.02 -0.01 -0.06 0.01 -0.05 -0.03 11 6 -0.04 0.04 0.05 0.00 0.02 0.00 0.00 0.00 0.01 12 1 -0.17 0.08 0.27 -0.13 0.06 0.21 0.06 -0.03 -0.11 13 1 -0.05 0.04 0.10 0.12 -0.04 -0.18 0.06 -0.03 -0.10 14 1 -0.46 0.23 0.45 0.09 -0.11 -0.08 -0.12 0.07 0.12 15 16 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 16 8 0.02 0.00 -0.03 -0.01 -0.01 0.01 0.01 0.01 -0.01 17 1 0.36 -0.21 -0.41 -0.18 0.17 0.29 0.15 -0.09 -0.18 18 1 -0.03 -0.01 0.06 0.28 -0.02 -0.30 0.35 0.04 -0.49 19 8 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.01 0.01 19 20 21 A A A Frequencies -- 812.6081 821.9357 853.9478 Red. masses -- 1.2639 5.8121 2.9221 Frc consts -- 0.4917 2.3134 1.2555 IR Inten -- 41.4451 3.1853 32.9425 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.04 -0.22 -0.26 -0.08 0.03 0.03 0.01 2 6 -0.03 0.01 0.05 -0.10 0.17 -0.12 0.05 0.16 0.00 3 6 0.03 -0.01 -0.05 0.10 0.05 0.06 -0.06 0.10 -0.07 4 6 0.02 -0.01 -0.05 -0.10 -0.03 -0.05 -0.01 -0.14 0.01 5 6 -0.04 0.02 0.05 0.02 0.23 -0.06 0.10 -0.08 0.08 6 6 -0.03 0.01 0.05 0.28 -0.04 0.20 0.06 -0.01 0.03 7 1 0.11 -0.02 -0.13 0.04 -0.05 0.02 -0.55 -0.02 0.03 8 1 0.27 -0.12 -0.43 -0.28 -0.16 -0.11 0.10 -0.05 0.08 9 1 0.13 -0.05 -0.20 0.01 0.23 0.01 0.17 0.18 0.00 10 6 0.00 0.00 0.03 0.14 0.00 0.09 -0.10 0.07 -0.07 11 6 -0.01 0.02 0.01 -0.11 -0.11 -0.05 -0.07 -0.13 0.01 12 1 0.17 -0.07 -0.26 -0.10 0.16 -0.13 0.15 -0.03 0.18 13 1 0.33 -0.13 -0.48 0.26 0.07 0.19 0.06 0.13 0.06 14 1 -0.16 0.05 0.15 -0.13 -0.29 -0.03 -0.12 0.15 0.03 15 16 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 -0.03 0.01 16 8 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 0.13 -0.02 17 1 0.09 -0.02 -0.06 -0.02 -0.05 0.05 -0.52 -0.13 0.02 18 1 -0.20 0.00 0.24 0.30 -0.15 0.12 -0.11 -0.12 0.17 19 8 0.00 -0.02 -0.01 0.00 0.01 0.00 -0.01 -0.08 -0.05 22 23 24 A A A Frequencies -- 893.9992 898.2241 948.7096 Red. masses -- 2.9219 1.9537 1.5132 Frc consts -- 1.3759 0.9287 0.8025 IR Inten -- 60.5390 42.6028 4.0256 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.02 0.03 -0.02 -0.07 -0.04 -0.02 0.02 2 6 -0.07 -0.05 0.08 0.04 -0.08 -0.08 -0.01 -0.08 -0.02 3 6 0.03 -0.04 -0.01 -0.04 0.01 0.09 0.02 0.02 0.00 4 6 -0.04 0.06 0.05 0.03 0.00 -0.05 0.02 -0.01 0.00 5 6 -0.02 0.05 -0.11 -0.06 0.03 0.05 -0.03 0.04 -0.08 6 6 0.02 -0.02 -0.07 -0.05 0.02 0.05 -0.05 0.02 0.00 7 1 0.03 0.02 0.30 -0.09 -0.01 0.10 -0.28 -0.07 -0.16 8 1 0.02 -0.02 -0.17 -0.26 0.12 0.30 0.03 -0.02 -0.17 9 1 0.19 -0.19 -0.42 -0.35 0.06 0.46 -0.10 -0.04 0.11 10 6 0.07 -0.05 0.05 0.04 0.00 0.01 0.04 0.09 0.02 11 6 0.05 0.07 0.00 0.01 0.05 -0.01 0.07 -0.04 0.09 12 1 -0.31 0.11 0.19 0.23 -0.10 -0.41 -0.16 0.09 0.12 13 1 -0.26 0.00 0.33 0.15 -0.08 -0.25 0.04 -0.12 -0.15 14 1 0.01 0.10 0.04 -0.10 0.00 0.10 0.22 0.48 -0.12 15 16 0.04 -0.04 0.03 0.02 -0.03 0.02 0.00 0.00 0.00 16 8 -0.01 0.21 -0.02 -0.01 0.12 -0.02 0.00 -0.01 0.00 17 1 -0.08 0.16 0.16 -0.01 0.13 0.15 -0.32 -0.21 -0.22 18 1 -0.20 0.02 0.25 0.10 -0.07 0.03 0.34 -0.27 0.13 19 8 -0.02 -0.13 -0.09 -0.01 -0.07 -0.05 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 958.9948 962.0359 985.2734 Red. masses -- 1.5531 1.5213 1.6856 Frc consts -- 0.8415 0.8296 0.9641 IR Inten -- 3.9208 2.9284 2.9973 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 -0.04 0.04 0.05 0.08 -0.03 -0.13 2 6 0.05 0.09 -0.06 0.03 -0.05 -0.06 -0.06 0.01 0.09 3 6 -0.03 -0.01 0.04 0.00 0.00 0.00 0.01 0.00 -0.02 4 6 0.02 0.00 0.00 -0.04 0.02 0.03 -0.01 0.01 0.02 5 6 0.00 0.03 -0.08 0.10 -0.07 -0.06 0.05 -0.02 -0.06 6 6 -0.02 -0.01 0.06 -0.03 0.02 0.05 -0.07 0.03 0.11 7 1 0.39 0.10 0.21 -0.10 -0.02 -0.04 -0.07 -0.01 0.02 8 1 0.13 -0.11 0.03 0.17 -0.03 -0.33 -0.36 0.16 0.51 9 1 -0.06 0.16 0.21 -0.22 0.03 0.27 0.21 -0.10 -0.34 10 6 -0.03 -0.12 -0.02 0.00 0.02 0.01 0.01 0.01 0.00 11 6 0.03 -0.03 0.05 -0.04 0.03 -0.07 -0.01 0.00 -0.01 12 1 -0.23 0.09 0.17 -0.25 0.10 0.49 -0.16 0.07 0.25 13 1 0.14 -0.19 -0.22 0.19 0.03 -0.25 0.27 -0.09 -0.41 14 1 0.14 0.24 -0.09 -0.10 -0.36 0.03 0.00 -0.05 -0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 16 8 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 17 1 -0.19 -0.11 -0.11 0.22 0.16 0.17 0.03 0.01 0.01 18 1 -0.37 0.34 -0.22 0.13 -0.08 0.00 -0.01 -0.04 0.08 19 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1037.4739 1054.8234 1106.1912 Red. masses -- 1.3556 1.2913 1.7957 Frc consts -- 0.8597 0.8465 1.2947 IR Inten -- 112.1765 6.1833 5.2048 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.04 0.16 -0.02 2 6 0.01 -0.02 -0.01 0.00 0.00 0.00 -0.03 0.05 -0.03 3 6 -0.03 0.01 0.04 0.00 0.00 0.01 -0.01 -0.04 0.00 4 6 0.00 0.00 0.00 0.02 -0.01 -0.04 -0.02 0.02 -0.02 5 6 0.00 0.01 -0.01 0.01 -0.01 0.01 -0.01 -0.06 0.01 6 6 0.00 0.00 0.00 0.01 0.00 0.00 0.10 -0.11 0.09 7 1 -0.39 0.06 0.52 -0.08 0.00 0.05 -0.05 -0.02 -0.04 8 1 0.00 0.01 -0.04 0.00 0.00 0.00 -0.07 0.27 -0.12 9 1 -0.07 0.00 0.07 0.00 0.00 -0.01 -0.50 -0.15 -0.30 10 6 0.09 -0.01 -0.08 0.01 0.01 -0.02 0.00 0.02 0.00 11 6 0.00 0.02 0.00 -0.09 0.03 0.08 0.01 -0.01 0.01 12 1 -0.02 0.01 0.00 0.04 -0.02 -0.02 -0.46 -0.25 -0.25 13 1 -0.01 -0.01 0.01 0.01 0.04 0.01 0.03 -0.32 0.11 14 1 -0.02 0.01 0.03 0.50 -0.29 -0.47 0.02 0.05 0.00 15 16 0.00 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 16 8 0.02 -0.07 0.00 -0.02 0.04 0.01 0.00 0.00 0.00 17 1 -0.01 0.03 0.03 0.43 -0.23 -0.41 -0.05 -0.02 -0.02 18 1 -0.46 -0.05 0.56 -0.05 -0.01 0.08 0.05 -0.03 0.00 19 8 0.01 0.04 0.03 -0.01 -0.04 -0.03 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1167.2137 1185.6867 1194.5053 Red. masses -- 1.3589 13.4796 1.0618 Frc consts -- 1.0908 11.1652 0.8926 IR Inten -- 6.2775 185.4764 2.8501 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.01 -0.06 0.02 0.01 -0.01 0.00 0.02 0.00 0.01 3 6 0.02 0.08 0.00 0.01 0.01 0.01 -0.01 -0.04 0.00 4 6 -0.05 0.05 -0.06 0.00 0.05 0.00 -0.02 0.03 -0.02 5 6 0.01 -0.07 0.03 0.00 -0.03 0.01 0.01 0.01 0.00 6 6 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 7 1 0.18 0.03 0.09 -0.01 0.03 0.13 -0.02 -0.01 -0.01 8 1 -0.31 0.38 -0.31 -0.06 0.08 -0.05 0.34 -0.41 0.34 9 1 0.28 0.06 0.16 0.05 0.03 0.07 -0.24 -0.12 -0.12 10 6 0.01 -0.05 0.01 0.00 -0.01 -0.03 0.00 0.01 0.00 11 6 0.00 -0.04 0.02 0.04 -0.07 -0.04 0.01 0.00 0.01 12 1 -0.27 -0.17 -0.14 -0.22 -0.11 -0.12 -0.25 -0.09 -0.15 13 1 0.13 0.54 -0.06 0.07 0.31 -0.04 0.14 0.62 -0.08 14 1 0.02 0.05 -0.02 -0.21 0.15 0.18 0.01 0.04 0.00 15 16 0.00 -0.01 -0.01 0.01 0.40 0.16 0.00 -0.01 0.00 16 8 0.00 0.01 0.00 0.06 -0.34 0.05 0.00 0.00 0.00 17 1 -0.16 -0.09 -0.07 -0.17 0.01 0.11 -0.03 -0.01 -0.01 18 1 -0.05 0.04 -0.02 0.01 0.01 -0.04 0.03 -0.03 0.02 19 8 0.00 0.02 0.01 -0.10 -0.44 -0.35 0.00 0.01 0.01 34 35 36 A A A Frequencies -- 1272.7771 1307.3311 1322.7347 Red. masses -- 1.3230 1.1621 1.1882 Frc consts -- 1.2628 1.1702 1.2249 IR Inten -- 1.4707 20.4145 25.6662 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.01 0.01 -0.04 0.01 0.01 0.02 0.00 2 6 -0.01 0.03 -0.01 0.03 0.03 0.01 0.01 0.04 0.00 3 6 -0.04 -0.10 0.00 0.04 -0.02 0.03 -0.03 -0.06 -0.01 4 6 0.06 -0.05 0.06 0.03 -0.04 0.03 -0.04 -0.03 -0.02 5 6 0.00 0.03 -0.01 -0.04 0.02 -0.03 -0.03 -0.01 -0.02 6 6 -0.01 0.02 -0.01 -0.01 -0.01 -0.01 0.01 -0.05 0.02 7 1 -0.07 0.00 -0.02 -0.52 -0.24 -0.34 0.14 0.08 0.10 8 1 0.05 -0.04 0.04 -0.14 0.15 -0.13 -0.05 0.10 -0.06 9 1 0.57 0.27 0.30 -0.07 -0.03 -0.04 0.08 0.06 0.04 10 6 -0.01 0.03 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.01 11 6 -0.01 0.03 -0.02 0.00 0.00 -0.01 -0.02 -0.02 0.00 12 1 -0.54 -0.19 -0.31 -0.08 0.00 -0.05 0.20 0.07 0.11 13 1 -0.03 -0.08 0.00 0.03 0.19 -0.03 0.07 0.20 -0.01 14 1 -0.01 -0.08 0.01 0.03 0.14 -0.03 0.12 0.58 -0.16 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 1 0.10 0.05 0.03 0.18 0.08 0.12 0.47 0.22 0.32 18 1 0.09 -0.11 0.05 -0.30 0.44 -0.26 0.13 -0.20 0.10 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1359.2718 1382.5656 1446.7164 Red. masses -- 1.8929 1.9373 6.5326 Frc consts -- 2.0606 2.1818 8.0557 IR Inten -- 5.7128 11.0119 22.7537 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.06 -0.04 -0.01 0.13 -0.04 0.00 0.18 -0.05 2 6 -0.08 -0.10 -0.02 -0.05 -0.02 -0.03 -0.17 -0.18 -0.06 3 6 0.04 0.09 0.01 -0.04 -0.09 0.01 0.11 0.36 -0.02 4 6 -0.08 0.04 -0.07 -0.06 0.06 -0.05 0.23 -0.24 0.22 5 6 0.09 -0.04 0.07 -0.05 -0.03 -0.03 -0.20 0.03 -0.15 6 6 0.03 0.07 0.00 0.04 -0.13 0.06 0.06 -0.16 0.08 7 1 -0.14 -0.11 -0.10 -0.24 -0.15 -0.15 0.23 0.12 0.10 8 1 0.25 -0.31 0.25 0.13 -0.06 0.10 0.26 -0.20 0.23 9 1 0.20 0.04 0.12 0.43 0.20 0.22 0.05 -0.02 0.04 10 6 0.06 -0.03 0.04 0.07 0.00 0.05 -0.05 -0.03 -0.03 11 6 -0.04 -0.07 0.00 0.06 0.06 0.02 -0.05 0.00 -0.03 12 1 -0.13 -0.11 -0.05 0.46 0.17 0.25 0.01 0.05 0.00 13 1 -0.08 -0.42 0.06 0.09 0.17 0.01 0.15 0.39 -0.01 14 1 0.06 0.42 -0.13 0.00 -0.18 0.07 -0.02 -0.11 0.01 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 -0.01 0.00 0.00 0.00 0.00 17 1 0.24 0.08 0.20 -0.26 -0.08 -0.18 0.22 0.05 0.11 18 1 -0.15 0.24 -0.11 -0.04 0.16 -0.09 -0.06 0.04 -0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1575.0831 1650.0658 1661.7578 Red. masses -- 8.4102 9.6650 9.8380 Frc consts -- 12.2931 15.5044 16.0064 IR Inten -- 116.2673 76.2505 9.7927 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.02 0.06 -0.14 0.04 -0.10 -0.31 0.18 -0.25 2 6 -0.16 0.00 -0.10 0.06 -0.05 0.06 0.31 -0.07 0.22 3 6 0.34 -0.20 0.24 0.43 -0.04 0.24 0.08 -0.02 0.04 4 6 0.21 0.38 0.00 -0.35 -0.30 -0.11 0.15 0.18 0.04 5 6 -0.14 -0.11 -0.05 0.04 0.00 0.02 0.24 0.29 0.08 6 6 0.07 0.08 0.02 0.04 0.02 0.02 -0.21 -0.40 -0.03 7 1 -0.13 0.13 0.02 0.01 0.19 0.00 0.00 0.04 0.00 8 1 0.08 -0.02 0.05 -0.01 -0.11 0.02 -0.18 -0.03 -0.11 9 1 0.21 0.13 0.09 0.11 -0.01 0.06 0.05 -0.15 0.07 10 6 -0.21 0.10 -0.21 -0.32 0.07 -0.20 -0.08 0.01 -0.05 11 6 -0.13 -0.25 -0.05 0.23 0.27 0.06 -0.14 -0.16 -0.04 12 1 0.19 0.03 0.11 -0.07 -0.03 -0.03 0.03 0.19 -0.05 13 1 0.07 0.08 0.01 0.00 -0.11 0.04 -0.17 -0.10 -0.09 14 1 -0.21 0.06 0.01 0.18 -0.04 0.10 -0.11 0.02 -0.07 15 16 0.00 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 0.00 16 8 -0.04 0.06 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 17 1 -0.08 -0.16 0.05 -0.07 0.14 -0.12 0.01 -0.08 0.06 18 1 -0.16 -0.15 0.15 -0.15 -0.15 -0.03 -0.05 -0.04 -0.02 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1735.5292 2708.0554 2717.0618 Red. masses -- 9.6086 1.0961 1.0949 Frc consts -- 17.0519 4.7360 4.7624 IR Inten -- 37.2302 39.7685 50.7875 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 -0.07 0.24 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.37 0.01 -0.24 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.09 0.03 0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.09 -0.04 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.32 0.29 0.13 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.27 -0.32 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.02 0.00 0.00 -0.01 0.00 -0.16 0.53 -0.20 8 1 -0.02 0.26 -0.08 0.00 0.00 0.00 0.01 0.02 0.00 9 1 0.04 0.18 -0.03 0.00 0.01 0.00 0.01 -0.06 0.02 10 6 -0.02 0.01 -0.02 0.00 0.00 0.00 -0.02 -0.08 -0.02 11 6 0.01 0.02 0.00 -0.05 0.04 -0.07 0.00 0.00 0.00 12 1 -0.10 0.13 -0.10 -0.01 0.05 -0.02 0.00 -0.01 0.00 13 1 -0.08 0.22 -0.12 0.01 0.00 0.01 0.00 0.00 0.00 14 1 0.01 0.01 -0.02 0.56 0.06 0.56 0.01 0.00 0.01 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 1 -0.01 0.02 -0.01 0.01 -0.53 0.29 0.00 0.00 0.00 18 1 -0.01 0.01 0.01 0.00 -0.01 0.00 0.44 0.52 0.42 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2744.2759 2747.3636 2756.1485 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7485 4.7575 4.7992 IR Inten -- 59.7878 53.2707 80.7834 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.01 -0.03 -0.03 -0.01 -0.02 -0.03 0.00 2 6 0.01 -0.03 0.01 -0.01 0.02 -0.01 0.01 -0.05 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.04 0.01 0.01 -0.05 0.02 0.00 -0.01 0.00 6 6 -0.02 0.00 -0.02 -0.01 -0.01 0.00 0.03 0.00 0.02 7 1 -0.01 0.03 -0.01 0.00 0.00 0.00 0.02 -0.08 0.02 8 1 -0.37 -0.41 -0.13 0.38 0.43 0.13 0.25 0.28 0.09 9 1 -0.08 0.37 -0.15 0.07 -0.32 0.13 -0.15 0.69 -0.28 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.09 0.55 -0.22 -0.11 0.65 -0.26 -0.02 0.13 -0.05 13 1 0.30 -0.04 0.21 0.12 -0.02 0.08 -0.38 0.05 -0.27 14 1 -0.03 0.00 -0.03 -0.04 0.00 -0.04 -0.04 0.00 -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 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 18 1 0.02 0.02 0.02 -0.02 -0.02 -0.02 0.06 0.08 0.06 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2761.8215 2765.5274 2775.8955 Red. masses -- 1.0582 1.0732 1.0533 Frc consts -- 4.7555 4.8362 4.7822 IR Inten -- 212.2098 203.1034 125.2117 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.02 -0.02 -0.01 -0.01 -0.01 0.00 2 6 0.00 0.01 -0.01 0.01 -0.02 0.01 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 -0.01 0.02 -0.01 0.00 0.01 0.00 6 6 0.02 0.00 0.01 -0.05 0.00 -0.03 -0.01 0.00 -0.01 7 1 0.02 -0.08 0.03 0.05 -0.21 0.07 -0.17 0.70 -0.23 8 1 -0.14 -0.16 -0.05 0.21 0.23 0.07 0.08 0.09 0.03 9 1 0.04 -0.17 0.07 -0.05 0.22 -0.09 -0.03 0.15 -0.06 10 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.04 -0.02 0.04 11 6 0.03 0.05 0.00 0.01 0.02 0.00 0.01 0.01 0.00 12 1 -0.01 0.07 -0.03 0.05 -0.29 0.12 0.01 -0.08 0.03 13 1 -0.23 0.03 -0.16 0.59 -0.08 0.41 0.10 -0.01 0.07 14 1 -0.38 -0.01 -0.40 -0.15 0.00 -0.15 -0.09 0.00 -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 1 0.04 -0.61 0.36 0.02 -0.25 0.15 0.01 -0.15 0.09 18 1 0.03 0.04 0.03 0.10 0.13 0.09 -0.29 -0.39 -0.27 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 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 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1088.779892225.691112619.42494 X 0.99948 0.01444 0.02898 Y -0.01347 0.99935 -0.03329 Z -0.02944 0.03288 0.99903 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07955 0.03892 0.03307 Rotational constants (GHZ): 1.65758 0.81087 0.68898 1 imaginary frequencies ignored. Zero-point vibrational energy 346561.0 (Joules/Mol) 82.83006 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.34 121.12 165.81 254.47 322.40 (Kelvin) 349.27 424.68 438.58 501.87 604.75 625.52 644.71 705.20 802.89 1011.52 1023.18 1076.05 1169.16 1182.58 1228.64 1286.26 1292.34 1364.98 1379.78 1384.15 1417.59 1492.69 1517.65 1591.56 1679.36 1705.94 1718.62 1831.24 1880.96 1903.12 1955.69 1989.20 2081.50 2266.19 2374.07 2390.90 2497.04 3896.28 3909.24 3948.40 3952.84 3965.48 3973.64 3978.97 3993.89 Zero-point correction= 0.131998 (Hartree/Particle) Thermal correction to Energy= 0.142191 Thermal correction to Enthalpy= 0.143135 Thermal correction to Gibbs Free Energy= 0.095971 Sum of electronic and zero-point Energies= 0.126590 Sum of electronic and thermal Energies= 0.136783 Sum of electronic and thermal Enthalpies= 0.137727 Sum of electronic and thermal Free Energies= 0.090562 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.226 38.186 99.267 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.449 32.225 27.772 Vibration 1 0.597 1.972 4.346 Vibration 2 0.601 1.960 3.791 Vibration 3 0.608 1.937 3.179 Vibration 4 0.628 1.871 2.361 Vibration 5 0.649 1.804 1.926 Vibration 6 0.659 1.775 1.783 Vibration 7 0.689 1.683 1.444 Vibration 8 0.696 1.665 1.390 Vibration 9 0.726 1.578 1.172 Vibration 10 0.783 1.426 0.891 Vibration 11 0.795 1.394 0.843 Vibration 12 0.807 1.365 0.802 Vibration 13 0.846 1.272 0.683 Vibration 14 0.914 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.718897D-44 -44.143333 -101.643781 Total V=0 0.372780D+17 16.571453 38.157181 Vib (Bot) 0.931109D-58 -58.030999 -133.621314 Vib (Bot) 1 0.325129D+01 0.512056 1.179053 Vib (Bot) 2 0.244478D+01 0.388239 0.893954 Vib (Bot) 3 0.177515D+01 0.249236 0.573887 Vib (Bot) 4 0.113682D+01 0.055693 0.128238 Vib (Bot) 5 0.881205D+00 -0.054923 -0.126466 Vib (Bot) 6 0.806707D+00 -0.093284 -0.214795 Vib (Bot) 7 0.646043D+00 -0.189738 -0.436889 Vib (Bot) 8 0.622169D+00 -0.206091 -0.474543 Vib (Bot) 9 0.529337D+00 -0.276267 -0.636129 Vib (Bot) 10 0.417647D+00 -0.379190 -0.873118 Vib (Bot) 11 0.399278D+00 -0.398724 -0.918097 Vib (Bot) 12 0.383290D+00 -0.416473 -0.958963 Vib (Bot) 13 0.338240D+00 -0.470775 -1.083999 Vib (Bot) 14 0.279049D+00 -0.554319 -1.276367 Vib (V=0) 0.482822D+03 2.683787 6.179648 Vib (V=0) 1 0.378952D+01 0.578584 1.332238 Vib (V=0) 2 0.299538D+01 0.476452 1.097072 Vib (V=0) 3 0.234423D+01 0.370000 0.851956 Vib (V=0) 4 0.174192D+01 0.241028 0.554989 Vib (V=0) 5 0.151317D+01 0.179889 0.414209 Vib (V=0) 6 0.144909D+01 0.161096 0.370937 Vib (V=0) 7 0.131693D+01 0.119562 0.275302 Vib (V=0) 8 0.129818D+01 0.113336 0.260965 Vib (V=0) 9 0.122815D+01 0.089250 0.205507 Vib (V=0) 10 0.115148D+01 0.061257 0.141050 Vib (V=0) 11 0.113986D+01 0.056852 0.130907 Vib (V=0) 12 0.113001D+01 0.053082 0.122226 Vib (V=0) 13 0.110366D+01 0.042836 0.098633 Vib (V=0) 14 0.107260D+01 0.030437 0.070084 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.901886D+06 5.955152 13.712244 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005409 0.000009259 0.000009447 2 6 -0.000011281 0.000002368 -0.000005952 3 6 0.000026450 0.000008369 0.000033320 4 6 0.000054887 -0.000043840 -0.000015138 5 6 -0.000014133 0.000004991 -0.000013433 6 6 0.000005064 -0.000014789 -0.000001334 7 1 -0.000000420 -0.000000049 0.000006793 8 1 0.000000330 0.000000372 -0.000000575 9 1 0.000002216 0.000001058 -0.000003954 10 6 -0.000034356 0.000011681 0.000003524 11 6 -0.000079155 0.000016616 0.000020071 12 1 0.000000489 0.000000119 -0.000001183 13 1 -0.000001002 -0.000000508 0.000000857 14 1 0.000006745 -0.000000082 -0.000011024 15 16 0.000001258 -0.000057015 -0.000011090 16 8 0.000015414 0.000057171 -0.000016142 17 1 0.000015132 0.000006390 0.000010319 18 1 0.000006764 -0.000001752 -0.000004667 19 8 0.000000191 -0.000000359 0.000000161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079155 RMS 0.000020592 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000056964 RMS 0.000013647 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 --- -0.03931 0.00559 0.00704 0.00854 0.01075 Eigenvalues --- 0.01452 0.01750 0.01965 0.02274 0.02312 Eigenvalues --- 0.02665 0.02764 0.02890 0.03060 0.03300 Eigenvalues --- 0.03447 0.06442 0.07432 0.08136 0.08681 Eigenvalues --- 0.09755 0.10322 0.10870 0.10939 0.11147 Eigenvalues --- 0.11329 0.13959 0.14789 0.14970 0.16477 Eigenvalues --- 0.19694 0.24030 0.26150 0.26251 0.26429 Eigenvalues --- 0.26930 0.27281 0.27437 0.28033 0.28422 Eigenvalues --- 0.31178 0.40349 0.41844 0.44149 0.46899 Eigenvalues --- 0.49350 0.60799 0.64171 0.67701 0.70872 Eigenvalues --- 0.90000 Eigenvectors required to have negative eigenvalues: R16 D20 D25 D28 D18 1 -0.70874 0.30529 -0.29619 -0.25694 0.23905 R18 R19 A27 R7 D17 1 -0.17514 0.14872 -0.13245 0.12615 -0.11692 Angle between quadratic step and forces= 91.72 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031365 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55875 0.00001 0.00000 -0.00001 -0.00001 2.55873 R2 2.73751 -0.00001 0.00000 0.00002 0.00002 2.73753 R3 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76009 -0.00001 0.00000 0.00002 0.00002 2.76011 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75958 -0.00003 0.00000 0.00005 0.00005 2.75963 R7 2.59707 0.00002 0.00000 -0.00006 -0.00006 2.59701 R8 2.75832 -0.00001 0.00000 0.00003 0.00003 2.75835 R9 2.58600 0.00004 0.00000 -0.00002 -0.00002 2.58598 R10 2.55791 0.00001 0.00000 -0.00001 -0.00001 2.55789 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04602 0.00000 0.00000 -0.00001 -0.00001 2.04602 R14 2.04796 0.00000 0.00000 -0.00002 -0.00002 2.04794 R15 2.04950 0.00000 0.00000 -0.00002 -0.00002 2.04948 R16 3.97268 -0.00002 0.00000 0.00145 0.00145 3.97413 R17 2.04707 0.00001 0.00000 0.00003 0.00003 2.04710 R18 4.08153 -0.00001 0.00000 0.00000 0.00000 4.08153 R19 2.74360 0.00006 0.00000 -0.00005 -0.00005 2.74355 R20 2.69454 0.00000 0.00000 -0.00003 -0.00003 2.69451 A1 2.10863 0.00000 0.00000 -0.00001 -0.00001 2.10862 A2 2.12095 0.00000 0.00000 0.00001 0.00001 2.12096 A3 2.05360 0.00000 0.00000 0.00000 0.00000 2.05359 A4 2.12232 -0.00001 0.00000 0.00000 0.00000 2.12233 A5 2.11814 0.00000 0.00000 0.00001 0.00001 2.11815 A6 2.04272 0.00000 0.00000 -0.00001 -0.00001 2.04271 A7 2.05203 0.00001 0.00000 0.00002 0.00002 2.05205 A8 2.10226 0.00002 0.00000 -0.00001 -0.00001 2.10224 A9 2.12206 -0.00003 0.00000 0.00002 0.00002 2.12208 A10 2.06091 0.00000 0.00000 -0.00004 -0.00004 2.06087 A11 2.11235 -0.00003 0.00000 0.00009 0.00009 2.11244 A12 2.10323 0.00002 0.00000 -0.00006 -0.00006 2.10318 A13 2.12374 0.00000 0.00000 0.00003 0.00003 2.12377 A14 2.04142 0.00000 0.00000 -0.00002 -0.00002 2.04141 A15 2.11797 0.00000 0.00000 -0.00001 -0.00001 2.11796 A16 2.09826 0.00000 0.00000 0.00001 0.00001 2.09827 A17 2.05758 0.00000 0.00000 -0.00001 -0.00001 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.11784 0.00000 0.00000 0.00002 0.00002 2.11786 A20 2.14317 0.00000 0.00000 0.00001 0.00001 2.14319 A21 1.96293 0.00000 0.00000 0.00008 0.00008 1.96300 A22 2.16412 0.00000 0.00000 0.00003 0.00003 2.16416 A23 1.70415 -0.00003 0.00000 0.00013 0.00013 1.70428 A24 2.13307 -0.00001 0.00000 -0.00015 -0.00015 2.13293 A25 1.97846 0.00001 0.00000 0.00013 0.00013 1.97860 A26 1.74778 0.00004 0.00000 0.00040 0.00040 1.74819 A27 2.27708 0.00000 0.00000 0.00007 0.00007 2.27715 A28 2.11824 -0.00002 0.00000 -0.00007 -0.00007 2.11817 A29 1.98669 -0.00002 0.00000 0.00029 0.00029 1.98698 D1 0.01483 0.00000 0.00000 -0.00011 -0.00011 0.01472 D2 -3.12820 0.00000 0.00000 -0.00020 -0.00020 -3.12840 D3 -3.13225 0.00000 0.00000 -0.00002 -0.00002 -3.13227 D4 0.00791 0.00000 0.00000 -0.00011 -0.00011 0.00780 D5 -0.00158 0.00000 0.00000 0.00003 0.00003 -0.00155 D6 3.13261 0.00000 0.00000 0.00006 0.00006 3.13267 D7 -3.13789 0.00000 0.00000 -0.00005 -0.00005 -3.13795 D8 -0.00371 0.00000 0.00000 -0.00002 -0.00002 -0.00373 D9 -0.00308 0.00000 0.00000 0.00002 0.00002 -0.00306 D10 -3.02127 0.00001 0.00000 -0.00018 -0.00018 -3.02145 D11 3.13989 0.00000 0.00000 0.00011 0.00011 3.14000 D12 0.12170 0.00001 0.00000 -0.00009 -0.00009 0.12161 D13 -0.02055 0.00000 0.00000 0.00014 0.00014 -0.02041 D14 -3.03868 0.00000 0.00000 0.00023 0.00023 -3.03844 D15 2.99615 -0.00001 0.00000 0.00034 0.00034 2.99649 D16 -0.02198 0.00000 0.00000 0.00044 0.00044 -0.02154 D17 -0.04733 0.00000 0.00000 0.00017 0.00017 -0.04716 D18 -2.79843 0.00000 0.00000 -0.00019 -0.00019 -2.79862 D19 -3.06048 0.00001 0.00000 -0.00004 -0.00004 -3.06052 D20 0.47160 0.00001 0.00000 -0.00041 -0.00041 0.47120 D21 0.03435 0.00001 0.00000 -0.00022 -0.00022 0.03413 D22 -3.11798 0.00000 0.00000 -0.00019 -0.00019 -3.11818 D23 3.05315 -0.00001 0.00000 -0.00031 -0.00031 3.05284 D24 -0.09918 -0.00001 0.00000 -0.00028 -0.00028 -0.09946 D25 -0.37605 -0.00002 0.00000 0.00015 0.00015 -0.37590 D26 1.03616 -0.00003 0.00000 -0.00055 -0.00055 1.03562 D27 2.90589 -0.00001 0.00000 -0.00001 -0.00001 2.90588 D28 2.89199 -0.00001 0.00000 0.00025 0.00025 2.89224 D29 -1.97898 -0.00002 0.00000 -0.00045 -0.00045 -1.97943 D30 -0.10925 0.00000 0.00000 0.00009 0.00009 -0.10917 D31 -0.02349 0.00000 0.00000 0.00014 0.00014 -0.02336 D32 3.12581 0.00000 0.00000 0.00011 0.00011 3.12592 D33 3.12931 0.00000 0.00000 0.00011 0.00011 3.12942 D34 -0.00457 0.00000 0.00000 0.00008 0.00008 -0.00449 D35 -0.69798 0.00000 0.00000 0.00070 0.00070 -0.69728 D36 -2.87579 0.00001 0.00000 0.00070 0.00070 -2.87509 D37 1.78200 0.00000 0.00000 -0.00045 -0.00045 1.78155 D38 2.34492 0.00000 0.00000 -0.00040 -0.00040 2.34452 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001481 0.001800 YES RMS Displacement 0.000314 0.001200 YES Predicted change in Energy= 4.437699D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4596 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3685 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0878 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0827 -DE/DX = 0.0 ! ! R14 R(10,18) 1.0837 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0845 -DE/DX = 0.0 ! ! R16 R(11,16) 2.1022 -DE/DX = 0.0 ! ! R17 R(11,17) 1.0833 -DE/DX = 0.0 ! ! R18 R(14,16) 2.1599 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4518 -DE/DX = 0.0001 ! ! R20 R(15,19) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8154 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5215 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6623 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6001 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3604 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0395 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5728 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4504 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.5851 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0813 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.0288 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.5064 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6815 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.965 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3505 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2216 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.8906 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8864 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.3434 -DE/DX = 0.0 ! ! A20 A(3,10,18) 122.7948 -DE/DX = 0.0 ! ! A21 A(7,10,18) 112.4673 -DE/DX = 0.0 ! ! A22 A(4,11,14) 123.9952 -DE/DX = 0.0 ! ! A23 A(4,11,16) 97.6408 -DE/DX = 0.0 ! ! A24 A(4,11,17) 122.2161 -DE/DX = 0.0 ! ! A25 A(14,11,17) 113.3576 -DE/DX = 0.0 ! ! A26 A(16,11,17) 100.1406 -DE/DX = 0.0 ! ! A27 A(16,15,19) 130.4672 -DE/DX = 0.0 ! ! A28 A(11,16,15) 121.3662 -DE/DX = 0.0 ! ! A29 A(14,16,15) 113.8288 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.8496 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.2328 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.4644 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.4532 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0903 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.4851 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.788 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.2126 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.1766 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -173.1059 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.9024 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 6.973 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.1774 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -174.1035 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 171.6668 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -1.2593 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -2.7116 -DE/DX = 0.0 ! ! D18 D(2,3,10,18) -160.3382 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -175.3525 -DE/DX = 0.0 ! ! D20 D(4,3,10,18) 27.0209 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.968 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -178.6473 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 174.9326 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -5.6827 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -21.5461 -DE/DX = 0.0 ! ! D26 D(3,4,11,16) 59.3677 -DE/DX = 0.0 ! ! D27 D(3,4,11,17) 166.4953 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 165.6987 -DE/DX = 0.0 ! ! D29 D(5,4,11,16) -113.3874 -DE/DX = 0.0 ! ! D30 D(5,4,11,17) -6.2598 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.3461 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 179.0959 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.296 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.2619 -DE/DX = 0.0 ! ! D35 D(4,11,16,15) -39.9914 -DE/DX = 0.0 ! ! D36 D(17,11,16,15) -164.7709 -DE/DX = 0.0 ! ! D37 D(19,15,16,11) 102.1008 -DE/DX = 0.0 ! ! D38 D(19,15,16,14) 134.354 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-270|Freq|RPM6|ZDO|C8H8O2S1|AS6115|22-Feb-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||e ndo ts opt||0,1|C,2.5451669485,-1.1054254099,0.2783484567|C,1.47375639 41,-1.3867183465,-0.5003387203|C,0.508874017,-0.3564808377,-0.87569336 8|C,0.7366719551,0.9969236753,-0.3767883803|C,1.8939836223,1.226735328 1,0.4824936389|C,2.7631325578,0.2341166477,0.7849515809|H,-0.840886919 6,-1.7123210342,-1.8497722568|H,3.2692035543,-1.8735256627,0.550635499 8|H,1.2945150812,-2.3936912511,-0.8759792544|C,-0.6425685537,-0.691965 3249,-1.5467862075|C,-0.1827266731,1.9891336477,-0.5838977686|H,2.0339 964517,2.2388877806,0.8630884162|H,3.6345956217,0.4050229378,1.4131942 846|H,-0.9308817765,1.9683833544,-1.3688060972|S,-2.0601177401,-0.3475 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 13:23:33 2018.