Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9760. 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 16-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 wrong diene\ts to berny.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.175 1.29826 1.58095 C -0.25007 -0.075 1.47678 C 0.75591 -0.81703 0.68648 C 1.42615 -0.03728 -0.38769 C 0.97112 1.37021 -0.5321 C 0.46097 2.05029 0.55939 H 0.55611 -2.6667 1.73438 H -0.70288 1.82721 2.37498 H -0.82036 -0.65818 2.20091 C 1.04394 -2.09952 0.95532 C 2.38998 -0.52836 -1.1792 H 1.2792 1.90086 -1.4348 H 0.40497 3.13352 0.57102 H 2.76875 -1.5382 -1.10153 O -1.96442 -1.45009 -0.60594 O -0.77421 0.81337 -1.22885 S -1.62256 -0.07768 -0.44227 H 1.77909 -2.6746 0.4123 H 2.86704 0.04338 -1.96222 Add virtual bond connecting atoms O16 and C5 Dist= 3.70D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3792 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.419 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0904 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4789 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0907 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.487 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3416 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4862 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3404 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3835 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0915 calculate D2E/DX2 analytically ! ! R12 R(5,16) 1.96 calculate D2E/DX2 analytically ! ! R13 R(6,13) 1.0847 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.0801 calculate D2E/DX2 analytically ! ! R15 R(10,18) 1.0798 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0813 calculate D2E/DX2 analytically ! ! R17 R(11,19) 1.0805 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.4238 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.4603 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.847 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.774 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 118.9555 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.192 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 120.708 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.2413 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 115.437 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 121.2366 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 123.3161 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 115.391 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 123.957 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.6463 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.1156 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.0222 calculate D2E/DX2 analytically ! ! A15 A(4,5,16) 92.1846 calculate D2E/DX2 analytically ! ! A16 A(6,5,12) 121.1694 calculate D2E/DX2 analytically ! ! A17 A(6,5,16) 95.2647 calculate D2E/DX2 analytically ! ! A18 A(12,5,16) 95.478 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 118.2102 calculate D2E/DX2 analytically ! ! A20 A(1,6,13) 119.8925 calculate D2E/DX2 analytically ! ! A21 A(5,6,13) 121.2228 calculate D2E/DX2 analytically ! ! A22 A(3,10,7) 123.3351 calculate D2E/DX2 analytically ! ! A23 A(3,10,18) 123.6744 calculate D2E/DX2 analytically ! ! A24 A(7,10,18) 112.9885 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 123.4777 calculate D2E/DX2 analytically ! ! A26 A(4,11,19) 123.4717 calculate D2E/DX2 analytically ! ! A27 A(14,11,19) 113.0505 calculate D2E/DX2 analytically ! ! A28 A(5,16,17) 119.9463 calculate D2E/DX2 analytically ! ! A29 A(15,17,16) 131.7395 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 25.9794 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -173.8767 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -161.567 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -1.4231 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.0738 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 171.7788 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -171.5169 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.8118 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -24.8834 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 153.9823 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 174.1178 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -7.0165 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.1343 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 177.9983 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -179.9737 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.8411 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 1.3334 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,18) -179.2179 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -179.8923 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,18) -0.4436 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 27.4471 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -167.2019 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,16) -69.9232 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,6) -151.7167 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,12) 13.6344 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,16) 110.913 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -0.2967 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,19) 179.558 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,14) 178.7925 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,19) -1.3528 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -28.1991 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 161.2253 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 167.0667 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -3.5089 calculate D2E/DX2 analytically ! ! D35 D(16,5,6,1) 67.4079 calculate D2E/DX2 analytically ! ! D36 D(16,5,6,13) -103.1677 calculate D2E/DX2 analytically ! ! D37 D(4,5,16,17) 57.0176 calculate D2E/DX2 analytically ! ! D38 D(6,5,16,17) -63.4967 calculate D2E/DX2 analytically ! ! D39 D(12,5,16,17) 174.4312 calculate D2E/DX2 analytically ! ! D40 D(5,16,17,15) -107.6637 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.175000 1.298257 1.580949 2 6 0 -0.250073 -0.074998 1.476776 3 6 0 0.755914 -0.817033 0.686483 4 6 0 1.426151 -0.037278 -0.387690 5 6 0 0.971118 1.370212 -0.532098 6 6 0 0.460971 2.050285 0.559389 7 1 0 0.556107 -2.666699 1.734378 8 1 0 -0.702876 1.827213 2.374984 9 1 0 -0.820362 -0.658182 2.200911 10 6 0 1.043936 -2.099523 0.955318 11 6 0 2.389982 -0.528359 -1.179198 12 1 0 1.279204 1.900856 -1.434804 13 1 0 0.404974 3.133520 0.571020 14 1 0 2.768748 -1.538196 -1.101525 15 8 0 -1.964416 -1.450093 -0.605940 16 8 0 -0.774211 0.813367 -1.228854 17 16 0 -1.622557 -0.077679 -0.442267 18 1 0 1.779093 -2.674602 0.412302 19 1 0 2.867038 0.043377 -1.962216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379245 0.000000 3 C 2.478129 1.478915 0.000000 4 C 2.867556 2.507465 1.486971 0.000000 5 C 2.404939 2.759622 2.513025 1.486249 0.000000 6 C 1.419010 2.421572 2.885248 2.487258 1.383508 7 H 4.034716 2.726389 2.135245 3.489127 4.648204 8 H 1.090385 2.151793 3.459934 3.954927 3.385592 9 H 2.151395 1.090736 2.191660 3.483274 3.846183 10 C 3.663622 2.458674 1.341644 2.490505 3.775814 11 C 4.187370 3.772217 2.496853 1.340379 2.456926 12 H 3.401853 3.836663 3.487207 2.207805 1.091503 13 H 2.173595 3.397656 3.967790 3.466394 2.155607 14 H 4.889456 4.231060 2.787212 2.136558 3.466202 15 O 3.941817 3.027799 3.077551 3.679623 4.071478 16 O 2.913617 2.895574 2.944147 2.504545 1.960030 17 S 2.842890 2.359332 2.734565 3.049464 2.971802 18 H 4.579064 3.465337 2.138372 2.778495 4.231458 19 H 4.835570 4.642958 3.494675 2.135835 2.720338 6 7 8 9 10 6 C 0.000000 7 H 4.862056 0.000000 8 H 2.168107 4.710696 0.000000 9 H 3.416460 2.479206 2.494252 0.000000 10 C 4.209218 1.080093 4.526153 2.665440 0.000000 11 C 3.659668 4.052718 5.267514 4.663507 2.972634 12 H 2.160704 5.606170 4.295177 4.916836 4.665948 13 H 1.084744 5.917667 2.487580 4.305229 5.285896 14 H 4.578391 3.769834 5.955188 4.956029 2.742384 15 O 4.415104 3.648322 4.606314 3.132794 3.451010 16 O 2.500691 4.760394 3.744412 3.732409 4.069545 17 S 3.142075 4.023355 3.522972 2.822568 3.626470 18 H 4.907508 1.801011 5.502602 3.744628 1.079832 19 H 4.021857 5.133198 5.893866 5.605420 4.053113 11 12 13 14 15 11 C 0.000000 12 H 2.683328 0.000000 13 H 4.518061 2.511388 0.000000 14 H 1.081327 3.762565 5.496341 0.000000 15 O 4.487650 4.736765 5.292330 4.759854 0.000000 16 O 3.437268 2.332715 3.164354 4.254247 2.632083 17 S 4.104467 3.649650 3.930576 4.674536 1.423790 18 H 2.740879 4.959486 5.970567 2.136003 4.068181 19 H 1.080547 2.499922 4.693403 1.803281 5.235732 16 17 18 19 16 O 0.000000 17 S 1.460265 0.000000 18 H 4.623709 4.364117 0.000000 19 H 3.793336 4.741452 3.769532 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.174999 1.298257 1.580949 2 6 0 -0.250073 -0.074998 1.476776 3 6 0 0.755914 -0.817033 0.686483 4 6 0 1.426151 -0.037278 -0.387690 5 6 0 0.971119 1.370212 -0.532098 6 6 0 0.460972 2.050285 0.559389 7 1 0 0.556106 -2.666699 1.734378 8 1 0 -0.702875 1.827213 2.374984 9 1 0 -0.820362 -0.658182 2.200911 10 6 0 1.043935 -2.099523 0.955318 11 6 0 2.389982 -0.528360 -1.179198 12 1 0 1.279205 1.900856 -1.434804 13 1 0 0.404975 3.133520 0.571020 14 1 0 2.768748 -1.538197 -1.101525 15 8 0 -1.964416 -1.450092 -0.605940 16 8 0 -0.774211 0.813367 -1.228854 17 16 0 -1.622557 -0.077678 -0.442267 18 1 0 1.779092 -2.674603 0.412302 19 1 0 2.867038 0.043376 -1.962216 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2950139 1.0935093 0.9316124 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.330701090294 2.453350439763 2.987560640059 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 -0.472569358295 -0.141725373946 2.790702199618 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 1.428470101315 -1.543968933516 1.297264864882 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 2.695034962642 -0.070445951540 -0.732627924458 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 1.835148090635 2.589324967545 -1.005519495856 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 0.871110398040 3.874477006662 1.057092011749 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 1.050888436186 -5.039330985984 3.277499430902 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 -1.328241831918 3.452932745933 4.488069329985 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 -1.550259749274 -1.243783062703 4.159119032855 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 1.972752000244 -3.967523981640 1.805289389816 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 4.516411284194 -0.998455152818 -2.228361276446 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 2.417346587564 3.592096609108 -2.711386614369 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 0.765292080596 5.921494529206 1.079071416400 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 5.232174661683 -2.906770758330 -2.081580578527 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 O15 Shell 15 SP 6 bf 39 - 42 -3.712208985302 -2.740277259503 -1.145060652961 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 O16 Shell 16 SP 6 bf 43 - 46 -1.463046079072 1.537041509583 -2.322197517301 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 S17 Shell 17 SPD 6 bf 47 - 55 -3.066188241738 -0.146790872163 -0.835763507613 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 H18 Shell 18 S 6 bf 56 - 56 3.361997035601 -5.054266255749 0.779137864041 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 5.417916831472 0.081969009423 -3.708050853566 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.1577120581 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.917999925258E-02 A.U. after 22 cycles NFock= 21 Conv=0.33D-08 -V/T= 1.0003 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=1.41D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.17D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.56D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.32D-04 Max=4.74D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.00D-04 Max=1.01D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.25D-05 Max=2.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.45D-06 Max=9.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.38D-06 Max=2.90D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.04D-07 Max=6.43D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 49 RMS=1.55D-07 Max=1.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=2.44D-08 Max=2.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.04D-09 Max=5.05D-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 -- -1.17047 -1.10768 -1.07550 -1.01425 -0.99027 Alpha occ. eigenvalues -- -0.89979 -0.84648 -0.77112 -0.74599 -0.71688 Alpha occ. eigenvalues -- -0.63288 -0.60669 -0.59972 -0.58505 -0.54548 Alpha occ. eigenvalues -- -0.53899 -0.52556 -0.52032 -0.50994 -0.49036 Alpha occ. eigenvalues -- -0.47258 -0.45342 -0.44255 -0.43339 -0.42655 Alpha occ. eigenvalues -- -0.40220 -0.37078 -0.34853 -0.30932 Alpha virt. eigenvalues -- -0.03070 -0.01421 0.02259 0.02894 0.04431 Alpha virt. eigenvalues -- 0.08562 0.10356 0.13537 0.13880 0.15244 Alpha virt. eigenvalues -- 0.16627 0.17598 0.18971 0.19656 0.20808 Alpha virt. eigenvalues -- 0.21133 0.21260 0.21537 0.21972 0.22343 Alpha virt. eigenvalues -- 0.22740 0.22795 0.23847 0.28084 0.29055 Alpha virt. eigenvalues -- 0.29564 0.30319 0.33193 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17047 -1.10768 -1.07550 -1.01425 -0.99027 1 1 C 1S 0.08972 -0.27361 -0.18546 0.39318 -0.11818 2 1PX 0.00268 -0.03686 -0.03231 0.01886 0.03528 3 1PY -0.03146 0.04648 0.04093 0.00392 0.12294 4 1PZ -0.03447 0.08292 0.03957 -0.06261 -0.05016 5 2 C 1S 0.12563 -0.24770 -0.20959 0.16572 -0.34261 6 1PX 0.00081 -0.06043 -0.05494 -0.03687 -0.04282 7 1PY 0.01006 -0.06696 -0.01667 0.17442 0.05703 8 1PZ -0.05157 0.05082 0.02884 0.03245 0.00301 9 3 C 1S 0.11353 -0.25507 -0.26689 -0.27238 -0.34699 10 1PX -0.03109 0.00367 -0.00736 -0.10637 0.07517 11 1PY 0.02862 -0.06941 -0.02372 0.12162 0.12197 12 1PZ -0.01188 0.01689 0.00610 0.07553 -0.13734 13 4 C 1S 0.08806 -0.28404 -0.25573 -0.33986 0.26729 14 1PX -0.03612 0.04647 0.00542 -0.09330 0.08669 15 1PY 0.00460 -0.03520 0.00444 0.13790 0.13150 16 1PZ 0.01717 -0.03455 -0.03172 0.05133 -0.14696 17 5 C 1S 0.07642 -0.29260 -0.18437 0.07940 0.38186 18 1PX -0.02408 0.03681 -0.02700 -0.08254 0.03698 19 1PY -0.02837 0.04840 0.03208 0.12035 -0.01834 20 1PZ 0.02448 -0.07639 -0.05905 0.10355 0.00186 21 6 C 1S 0.07075 -0.27368 -0.17029 0.33732 0.18915 22 1PX -0.00940 0.00923 -0.01041 -0.04955 0.06282 23 1PY -0.03999 0.10930 0.06476 -0.06194 -0.01698 24 1PZ -0.00402 0.01832 -0.00208 0.05122 -0.11598 25 7 H 1S 0.01365 -0.03140 -0.05025 -0.09557 -0.15290 26 8 H 1S 0.02365 -0.08035 -0.05641 0.15350 -0.05130 27 9 H 1S 0.04185 -0.06820 -0.07352 0.04824 -0.16179 28 10 C 1S 0.03910 -0.10104 -0.14809 -0.29350 -0.35287 29 1PX -0.01176 0.01011 0.01311 -0.00607 0.05428 30 1PY 0.02652 -0.06382 -0.07372 -0.08770 -0.10770 31 1PZ -0.00713 0.01467 0.01726 0.04928 -0.01048 32 11 C 1S 0.02511 -0.12231 -0.14393 -0.36491 0.27680 33 1PX -0.01706 0.05407 0.05037 0.08473 -0.05757 34 1PY 0.00554 -0.02938 -0.02267 -0.01537 0.08264 35 1PZ 0.01142 -0.04402 -0.04820 -0.07918 0.02406 36 12 H 1S 0.01835 -0.09163 -0.05842 0.00903 0.17540 37 13 H 1S 0.01650 -0.07844 -0.04923 0.12616 0.07663 38 14 H 1S 0.00851 -0.04058 -0.05394 -0.15599 0.07676 39 15 O 1S 0.46840 0.44488 -0.33172 0.04762 0.08725 40 1PX 0.08518 0.02477 -0.01239 -0.00165 -0.00368 41 1PY 0.25180 0.15316 -0.07539 0.01150 0.01883 42 1PZ 0.01320 0.01832 -0.03640 0.00920 -0.00942 43 16 O 1S 0.38745 -0.30461 0.56831 -0.08658 0.02048 44 1PX -0.10721 -0.00602 -0.13650 0.02190 0.05417 45 1PY -0.16014 0.02149 -0.11079 0.03331 0.01923 46 1PZ 0.11899 -0.08657 0.08726 0.01041 0.00285 47 17 S 1S 0.61610 0.08065 0.10949 0.00207 -0.01197 48 1PX 0.09555 -0.16368 0.14914 -0.02064 -0.02911 49 1PY -0.13182 -0.28081 0.28681 -0.02281 -0.02953 50 1PZ -0.13452 -0.00134 -0.15384 0.04804 -0.03840 51 1D 0 -0.03965 -0.02257 0.01247 -0.00192 -0.00884 52 1D+1 -0.02340 0.01291 -0.03780 0.00829 -0.00182 53 1D-1 -0.01923 0.02207 -0.04344 0.00839 0.00579 54 1D+2 -0.05428 -0.04276 0.02073 -0.00407 -0.00696 55 1D-2 0.06606 0.00500 0.02456 -0.00102 0.00534 56 18 H 1S 0.01141 -0.03541 -0.05434 -0.13419 -0.11230 57 19 H 1S 0.00709 -0.04136 -0.04784 -0.12781 0.12992 6 7 8 9 10 O O O O O Eigenvalues -- -0.89979 -0.84648 -0.77112 -0.74599 -0.71688 1 1 C 1S 0.29312 0.27047 -0.05589 -0.14597 0.20839 2 1PX -0.08057 0.01704 -0.08365 0.01267 -0.11055 3 1PY -0.13903 0.24518 -0.19079 -0.00412 -0.01236 4 1PZ 0.09651 -0.01950 0.09138 -0.08108 0.13366 5 2 C 1S 0.26841 -0.24989 0.27571 0.04075 -0.13627 6 1PX -0.06220 -0.04505 -0.12406 -0.05311 -0.11358 7 1PY 0.16126 0.11129 -0.05572 -0.10265 0.23037 8 1PZ 0.06981 0.06354 0.16167 -0.06883 0.08359 9 3 C 1S -0.14321 -0.13258 -0.21975 -0.02170 -0.20318 10 1PX -0.03809 0.12286 -0.15072 -0.08588 0.12963 11 1PY 0.16326 -0.24792 -0.14222 -0.01283 -0.07632 12 1PZ -0.02160 0.00045 0.22765 0.04326 -0.10807 13 4 C 1S 0.12040 -0.15213 -0.23332 -0.09621 0.18755 14 1PX 0.15062 0.16811 0.11330 0.04551 -0.03863 15 1PY -0.10751 -0.14847 0.17800 -0.00632 0.18040 16 1PZ -0.11550 -0.08983 -0.21789 -0.02842 -0.05949 17 5 C 1S -0.32804 -0.18673 0.25680 0.02188 0.13712 18 1PX 0.05823 -0.05035 0.03410 0.02600 0.12346 19 1PY -0.13193 0.14258 0.12695 0.11411 -0.20999 20 1PZ -0.06523 0.06347 -0.16211 0.07544 -0.11131 21 6 C 1S -0.25569 0.31609 -0.10175 0.11385 -0.23620 22 1PX -0.09565 -0.10025 0.07892 0.04931 -0.02493 23 1PY -0.02312 0.08484 0.00732 0.05312 -0.13088 24 1PZ 0.19332 0.16279 -0.18589 -0.07861 0.06925 25 7 H 1S -0.14038 0.14957 0.18585 0.00766 0.16094 26 8 H 1S 0.15428 0.17814 -0.01665 -0.10761 0.18547 27 9 H 1S 0.11538 -0.10691 0.24558 0.04199 -0.06729 28 10 C 1S -0.31835 0.32243 0.18502 -0.01855 0.24403 29 1PX 0.01694 0.05307 -0.04508 -0.02926 0.08399 30 1PY -0.03427 -0.07301 -0.13414 -0.00744 -0.20631 31 1PZ -0.00010 -0.01804 0.10903 0.01676 0.00113 32 11 C 1S 0.37366 0.26118 0.17449 0.10540 -0.22650 33 1PX -0.01790 0.05896 0.11121 0.06462 -0.15096 34 1PY 0.01106 -0.07285 0.04234 -0.02270 0.13178 35 1PZ 0.01295 -0.02260 -0.14307 -0.05183 0.09140 36 12 H 1S -0.14312 -0.07943 0.24183 0.00717 0.07579 37 13 H 1S -0.12423 0.19491 -0.04543 0.08087 -0.18694 38 14 H 1S 0.15777 0.17676 0.08242 0.07259 -0.19852 39 15 O 1S -0.04998 0.03701 0.06831 -0.47298 -0.15571 40 1PX -0.00073 -0.01589 -0.00757 0.06180 0.01256 41 1PY 0.00352 0.00418 -0.02939 0.22884 0.09842 42 1PZ 0.00635 -0.01753 0.01521 0.04741 0.00152 43 16 O 1S -0.04539 0.04450 0.11964 -0.46992 -0.16171 44 1PX -0.05882 -0.07693 0.08490 -0.18720 -0.02488 45 1PY -0.03561 0.00329 0.07222 -0.15447 -0.07836 46 1PZ -0.00706 -0.02102 -0.02659 0.16397 0.05042 47 17 S 1S 0.04217 -0.00822 -0.06258 0.48675 0.17000 48 1PX 0.00664 -0.04447 -0.00329 0.00044 -0.02051 49 1PY 0.02108 0.02060 -0.01336 0.05503 0.01537 50 1PZ 0.02786 -0.06198 0.04103 0.06735 -0.00483 51 1D 0 0.00757 -0.00139 0.00030 0.00756 0.00079 52 1D+1 0.00063 -0.00733 0.00414 0.00306 -0.00270 53 1D-1 -0.00290 -0.00548 0.00294 -0.00475 0.00507 54 1D+2 0.00273 -0.01028 -0.00231 0.00922 0.00404 55 1D-2 -0.00121 0.00768 -0.00032 -0.00805 0.00084 56 18 H 1S -0.12428 0.20269 0.08586 -0.01904 0.20597 57 19 H 1S 0.16514 0.12299 0.18479 0.08203 -0.14865 11 12 13 14 15 O O O O O Eigenvalues -- -0.63288 -0.60669 -0.59972 -0.58505 -0.54548 1 1 C 1S 0.02691 0.01436 0.16947 -0.05511 0.01234 2 1PX -0.14204 0.16821 -0.08318 -0.12521 0.11979 3 1PY 0.21472 0.22401 0.12949 0.15728 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0.83928 26 8 H 1S 0.86270 27 9 H 1S 0.83329 28 10 C 1S 1.12213 29 1PX 1.09468 30 1PY 1.03425 31 1PZ 1.10347 32 11 C 1S 1.12357 33 1PX 1.02848 34 1PY 1.12541 35 1PZ 1.04788 36 12 H 1S 0.85579 37 13 H 1S 0.83499 38 14 H 1S 0.83948 39 15 O 1S 1.87435 40 1PX 1.58417 41 1PY 1.46338 42 1PZ 1.68623 43 16 O 1S 1.88747 44 1PX 1.51675 45 1PY 1.55571 46 1PZ 1.64874 47 17 S 1S 1.88510 48 1PX 0.80434 49 1PY 0.79556 50 1PZ 0.86853 51 1D 0 0.06692 52 1D+1 0.03464 53 1D-1 0.09208 54 1D+2 0.11622 55 1D-2 0.16946 56 18 H 1S 0.84082 57 19 H 1S 0.84303 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.016286 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.327283 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937359 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.011725 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.903186 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.325256 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 O 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.839278 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862698 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.833286 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.354526 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.325342 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.855790 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 O 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 0.834994 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.839480 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.608124 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.608679 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.832850 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840825 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 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 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.843034 Mulliken charges: 1 1 C -0.016286 2 C -0.327283 3 C 0.062641 4 C -0.011725 5 C 0.096814 6 C -0.325256 7 H 0.160722 8 H 0.137302 9 H 0.166714 10 C -0.354526 11 C -0.325342 12 H 0.144210 13 H 0.165006 14 H 0.160520 15 O -0.608124 16 O -0.608679 17 S 1.167150 18 H 0.159175 19 H 0.156966 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.121017 2 C -0.160569 3 C 0.062641 4 C -0.011725 5 C 0.241023 6 C -0.160249 10 C -0.034629 11 C -0.007856 15 O -0.608124 16 O -0.608679 17 S 1.167150 APT charges: 1 1 C -0.016286 2 C -0.327283 3 C 0.062641 4 C -0.011725 5 C 0.096814 6 C -0.325256 7 H 0.160722 8 H 0.137302 9 H 0.166714 10 C -0.354526 11 C -0.325342 12 H 0.144210 13 H 0.165006 14 H 0.160520 15 O -0.608124 16 O -0.608679 17 S 1.167150 18 H 0.159175 19 H 0.156966 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.121017 2 C -0.160569 3 C 0.062641 4 C -0.011725 5 C 0.241023 6 C -0.160249 10 C -0.034629 11 C -0.007856 15 O -0.608124 16 O -0.608679 17 S 1.167150 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5763 Y= 0.9787 Z= 1.4830 Tot= 1.8680 N-N= 3.491577120581D+02 E-N=-6.266476662359D+02 KE=-3.454394482178D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170471 -0.924985 2 O -1.107676 -1.018238 3 O -1.075503 -0.946177 4 O -1.014246 -1.023088 5 O -0.990269 -1.004300 6 O -0.899791 -0.910579 7 O -0.846483 -0.861776 8 O -0.771119 -0.774911 9 O -0.745990 -0.634506 10 O -0.716884 -0.718814 11 O -0.632875 -0.629419 12 O -0.606693 -0.580856 13 O -0.599719 -0.608113 14 O -0.585046 -0.491566 15 O -0.545476 -0.399996 16 O -0.538988 -0.454790 17 O -0.525565 -0.513876 18 O -0.520319 -0.443417 19 O -0.509935 -0.530010 20 O -0.490362 -0.485400 21 O -0.472580 -0.386016 22 O -0.453416 -0.436712 23 O -0.442550 -0.386996 24 O -0.433387 -0.366251 25 O -0.426551 -0.371774 26 O -0.402199 -0.390157 27 O -0.370780 -0.361343 28 O -0.348530 -0.277207 29 O -0.309323 -0.340699 30 V -0.030701 -0.283731 31 V -0.014209 -0.175067 32 V 0.022594 -0.120282 33 V 0.028938 -0.263374 34 V 0.044308 -0.249771 35 V 0.085624 -0.220142 36 V 0.103558 -0.056539 37 V 0.135370 -0.221264 38 V 0.138795 -0.223983 39 V 0.152439 -0.240522 40 V 0.166269 -0.184045 41 V 0.175983 -0.211955 42 V 0.189710 -0.245838 43 V 0.196559 -0.214926 44 V 0.208078 -0.199922 45 V 0.211327 -0.244631 46 V 0.212604 -0.216790 47 V 0.215373 -0.228655 48 V 0.219720 -0.236347 49 V 0.223435 -0.243299 50 V 0.227397 -0.242584 51 V 0.227953 -0.235034 52 V 0.238466 -0.251730 53 V 0.280842 -0.066170 54 V 0.290550 -0.126952 55 V 0.295637 -0.105242 56 V 0.303187 -0.108536 57 V 0.331932 -0.046357 Total kinetic energy from orbitals=-3.454394482178D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 68.152 17.915 122.669 -20.533 -5.169 73.203 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 -0.000048348 0.000073084 0.000007605 2 6 0.001928524 -0.000124791 0.002798525 3 6 0.000034039 -0.000013033 -0.000031029 4 6 0.000027209 -0.000021787 0.000014782 5 6 0.005138025 0.001604165 0.001882033 6 6 -0.000048394 -0.000000432 0.000022709 7 1 -0.000014450 0.000009085 0.000006482 8 1 0.000006287 0.000004498 0.000014100 9 1 0.000013773 0.000004099 0.000005551 10 6 0.000004542 -0.000000993 -0.000019392 11 6 -0.000028434 -0.000036987 -0.000013982 12 1 -0.000021908 -0.000000205 0.000018034 13 1 0.000007682 0.000028762 0.000001541 14 1 -0.000006675 0.000020191 0.000017117 15 8 -0.000000471 0.000073724 0.000034259 16 8 -0.005028790 -0.001587817 -0.001969473 17 16 -0.001955353 -0.000075599 -0.002801666 18 1 -0.000004167 0.000025467 0.000006945 19 1 -0.000003090 0.000018568 0.000005859 ------------------------------------------------------------------- Cartesian Forces: Max 0.005138025 RMS 0.001238820 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009218196 RMS 0.001635969 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04815 0.00199 0.00943 0.01070 0.01206 Eigenvalues --- 0.01686 0.01834 0.01932 0.01973 0.02073 Eigenvalues --- 0.02446 0.02920 0.04066 0.04401 0.04598 Eigenvalues --- 0.04680 0.06988 0.07867 0.08291 0.08533 Eigenvalues --- 0.08598 0.10164 0.10392 0.10669 0.10788 Eigenvalues --- 0.10885 0.13879 0.14799 0.14928 0.15909 Eigenvalues --- 0.18130 0.20838 0.25974 0.26401 0.26837 Eigenvalues --- 0.26905 0.27240 0.27928 0.27957 0.28054 Eigenvalues --- 0.29132 0.36746 0.37267 0.39185 0.45342 Eigenvalues --- 0.50301 0.55766 0.61955 0.75207 0.76006 Eigenvalues --- 0.78355 Eigenvectors required to have negative eigenvalues: R12 D9 D1 R19 D3 1 -0.77431 -0.20168 0.19704 0.18591 0.17469 D31 D10 D21 R2 D32 1 -0.17098 -0.15644 0.15155 -0.14693 -0.14480 RFO step: Lambda0=1.277193772D-03 Lambda=-4.75256375D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02091799 RMS(Int)= 0.00035849 Iteration 2 RMS(Cart)= 0.00043660 RMS(Int)= 0.00012895 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00012895 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60640 0.00001 0.00000 0.01593 0.01594 2.62234 R2 2.68154 0.00052 0.00000 -0.01860 -0.01859 2.66295 R3 2.06053 0.00001 0.00000 0.00016 0.00016 2.06069 R4 2.79474 0.00025 0.00000 0.00093 0.00092 2.79567 R5 2.06119 -0.00001 0.00000 -0.00065 -0.00065 2.06055 R6 2.80997 0.00064 0.00000 -0.00005 -0.00006 2.80991 R7 2.53534 -0.00004 0.00000 -0.00055 -0.00055 2.53479 R8 2.80860 0.00037 0.00000 0.00341 0.00341 2.81201 R9 2.53295 -0.00003 0.00000 -0.00084 -0.00084 2.53211 R10 2.61445 0.00065 0.00000 0.01902 0.01902 2.63347 R11 2.06264 -0.00002 0.00000 0.00033 0.00033 2.06297 R12 3.70392 0.00836 0.00000 -0.09807 -0.09807 3.60585 R13 2.04987 0.00003 0.00000 -0.00067 -0.00067 2.04920 R14 2.04108 0.00001 0.00000 -0.00014 -0.00014 2.04094 R15 2.04059 -0.00002 0.00000 -0.00049 -0.00049 2.04009 R16 2.04341 -0.00002 0.00000 0.00051 0.00051 2.04392 R17 2.04194 0.00000 0.00000 0.00015 0.00015 2.04209 R18 2.69057 -0.00007 0.00000 0.00507 0.00507 2.69565 R19 2.75950 -0.00035 0.00000 0.02241 0.02241 2.78191 A1 2.09172 0.00014 0.00000 -0.00252 -0.00276 2.08896 A2 2.10790 0.00000 0.00000 -0.00527 -0.00516 2.10275 A3 2.07616 -0.00006 0.00000 0.00784 0.00796 2.08412 A4 2.09775 -0.00046 0.00000 -0.01055 -0.01115 2.08660 A5 2.10675 0.00031 0.00000 -0.00467 -0.00494 2.10181 A6 2.02879 0.00026 0.00000 0.00037 0.00006 2.02886 A7 2.01476 0.00037 0.00000 -0.00387 -0.00411 2.01064 A8 2.11598 -0.00020 0.00000 0.00334 0.00346 2.11943 A9 2.15227 -0.00018 0.00000 0.00061 0.00072 2.15299 A10 2.01395 0.00056 0.00000 -0.00419 -0.00442 2.00954 A11 2.16346 -0.00031 0.00000 0.00321 0.00332 2.16678 A12 2.10568 -0.00026 0.00000 0.00102 0.00113 2.10680 A13 2.09641 -0.00137 0.00000 -0.01162 -0.01218 2.08423 A14 2.04242 0.00068 0.00000 0.00392 0.00364 2.04607 A15 1.60893 0.00199 0.00000 0.02722 0.02735 1.63628 A16 2.11481 0.00040 0.00000 -0.00309 -0.00327 2.11154 A17 1.66268 0.00237 0.00000 0.01237 0.01254 1.67522 A18 1.66641 -0.00328 0.00000 0.00219 0.00212 1.66853 A19 2.06316 0.00092 0.00000 -0.00500 -0.00524 2.05791 A20 2.09252 -0.00020 0.00000 0.00993 0.01005 2.10256 A21 2.11574 -0.00058 0.00000 -0.00512 -0.00499 2.11074 A22 2.15260 -0.00001 0.00000 -0.00074 -0.00074 2.15186 A23 2.15853 -0.00001 0.00000 0.00033 0.00033 2.15886 A24 1.97202 0.00002 0.00000 0.00040 0.00040 1.97242 A25 2.15509 -0.00001 0.00000 -0.00122 -0.00122 2.15387 A26 2.15499 -0.00001 0.00000 0.00075 0.00075 2.15573 A27 1.97310 0.00002 0.00000 0.00048 0.00048 1.97358 A28 2.09346 0.00922 0.00000 0.00524 0.00524 2.09870 A29 2.29929 0.00009 0.00000 -0.01917 -0.01917 2.28012 D1 0.45343 -0.00072 0.00000 0.04348 0.04341 0.49683 D2 -3.03472 -0.00033 0.00000 -0.00635 -0.00626 -3.04099 D3 -2.81988 0.00001 0.00000 0.04446 0.04437 -2.77551 D4 -0.02484 0.00039 0.00000 -0.00537 -0.00530 -0.03014 D5 0.01874 0.00048 0.00000 0.00548 0.00547 0.02421 D6 2.99811 0.00133 0.00000 0.00369 0.00366 3.00176 D7 -2.99353 -0.00024 0.00000 0.00549 0.00549 -2.98804 D8 -0.01417 0.00062 0.00000 0.00371 0.00369 -0.01048 D9 -0.43430 0.00078 0.00000 -0.04785 -0.04778 -0.48208 D10 2.68750 0.00017 0.00000 -0.04377 -0.04373 2.64377 D11 3.03893 0.00040 0.00000 0.00068 0.00072 3.03965 D12 -0.12246 -0.00021 0.00000 0.00476 0.00477 -0.11769 D13 -0.01980 -0.00067 0.00000 0.00673 0.00672 -0.01307 D14 3.10666 -0.00132 0.00000 0.00936 0.00932 3.11598 D15 -3.14113 -0.00004 0.00000 0.00252 0.00255 -3.13858 D16 -0.01468 -0.00069 0.00000 0.00515 0.00515 -0.00953 D17 0.02327 0.00033 0.00000 -0.00348 -0.00346 0.01981 D18 -3.12794 0.00033 0.00000 -0.00421 -0.00419 -3.13214 D19 -3.13971 -0.00032 0.00000 0.00089 0.00087 -3.13884 D20 -0.00774 -0.00032 0.00000 0.00016 0.00014 -0.00760 D21 0.47904 0.00008 0.00000 0.03984 0.03972 0.51876 D22 -2.91822 -0.00110 0.00000 -0.00627 -0.00638 -2.92460 D23 -1.22039 -0.00369 0.00000 0.01073 0.01080 -1.20959 D24 -2.64796 0.00071 0.00000 0.03729 0.03720 -2.61076 D25 0.23796 -0.00048 0.00000 -0.00882 -0.00890 0.22907 D26 1.93580 -0.00307 0.00000 0.00818 0.00828 1.94408 D27 -0.00518 0.00033 0.00000 -0.00113 -0.00112 -0.00630 D28 3.13388 0.00034 0.00000 -0.00052 -0.00051 3.13337 D29 3.12052 -0.00035 0.00000 0.00158 0.00157 3.12209 D30 -0.02361 -0.00033 0.00000 0.00220 0.00218 -0.02143 D31 -0.49217 -0.00006 0.00000 -0.04761 -0.04752 -0.53969 D32 2.81391 -0.00096 0.00000 -0.04726 -0.04717 2.76675 D33 2.91586 0.00115 0.00000 -0.00052 -0.00061 2.91525 D34 -0.06124 0.00025 0.00000 -0.00017 -0.00026 -0.06150 D35 1.17649 0.00347 0.00000 -0.01029 -0.01034 1.16615 D36 -1.80062 0.00256 0.00000 -0.00994 -0.00999 -1.81060 D37 0.99514 -0.00079 0.00000 -0.02348 -0.02346 0.97168 D38 -1.10823 0.00011 0.00000 -0.01650 -0.01656 -1.12479 D39 3.04440 -0.00015 0.00000 -0.01584 -0.01581 3.02859 D40 -1.87909 0.00000 0.00000 0.04145 0.04145 -1.83764 Item Value Threshold Converged? Maximum Force 0.009218 0.000450 NO RMS Force 0.001636 0.000300 NO Maximum Displacement 0.069373 0.001800 NO RMS Displacement 0.021016 0.001200 NO Predicted change in Energy= 4.159446D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.171429 1.298443 1.578398 2 6 0 -0.274047 -0.079831 1.453945 3 6 0 0.748465 -0.821059 0.683434 4 6 0 1.415866 -0.043795 -0.394261 5 6 0 0.942804 1.358671 -0.547890 6 6 0 0.463528 2.045291 0.566063 7 1 0 0.561996 -2.661510 1.748353 8 1 0 -0.681866 1.820169 2.388571 9 1 0 -0.843381 -0.659091 2.181459 10 6 0 1.049165 -2.097161 0.966931 11 6 0 2.386047 -0.528800 -1.180989 12 1 0 1.250157 1.893705 -1.448460 13 1 0 0.438186 3.129227 0.584450 14 1 0 2.774867 -1.534486 -1.095777 15 8 0 -1.927705 -1.450126 -0.626190 16 8 0 -0.768701 0.840881 -1.213932 17 16 0 -1.623265 -0.069769 -0.434457 18 1 0 1.793910 -2.669437 0.434645 19 1 0 2.859144 0.043123 -1.966376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387681 0.000000 3 C 2.477792 1.479404 0.000000 4 C 2.865744 2.504589 1.486940 0.000000 5 C 2.401300 2.749064 2.511005 1.488052 0.000000 6 C 1.409175 2.418366 2.882868 2.488664 1.393573 7 H 4.030884 2.729599 2.134498 3.488886 4.645385 8 H 1.090470 2.156349 3.453900 3.952087 3.387526 9 H 2.155722 1.090394 2.191868 3.480965 3.835513 10 C 3.659763 2.461237 1.341352 2.490708 3.774753 11 C 4.182549 3.771014 2.498632 1.339933 2.458924 12 H 3.396633 3.826486 3.488067 2.211945 1.091675 13 H 2.170561 3.400199 3.963689 3.461473 2.161412 14 H 4.884399 4.232372 2.789422 2.135689 3.467995 15 O 3.936921 2.989859 3.045115 3.634698 4.016876 16 O 2.891921 2.865303 2.943440 2.495365 1.908132 17 S 2.833976 2.320895 2.727494 3.039508 2.939051 18 H 4.573270 3.467200 2.138072 2.779209 4.232660 19 H 4.829661 4.640107 3.496179 2.135919 2.723073 6 7 8 9 10 6 C 0.000000 7 H 4.854017 0.000000 8 H 2.164287 4.694946 0.000000 9 H 3.410453 2.484421 2.493132 0.000000 10 C 4.202805 1.080020 4.512538 2.669242 0.000000 11 C 3.657077 4.056680 5.260371 4.663929 2.976670 12 H 2.167965 5.607421 4.296618 4.906728 4.669210 13 H 1.084388 5.907845 2.494595 4.306298 5.275861 14 H 4.573708 3.775720 5.945031 4.959668 2.747620 15 O 4.399705 3.647537 4.619061 3.111975 3.437796 16 O 2.477372 4.776258 3.734243 3.712704 4.085693 17 S 3.135160 4.032016 3.525278 2.792586 3.635394 18 H 4.900597 1.800973 5.486698 3.748087 1.079571 19 H 4.020062 5.137231 5.887462 5.604135 4.057232 11 12 13 14 15 11 C 0.000000 12 H 2.688925 0.000000 13 H 4.504675 2.513669 0.000000 14 H 1.081594 3.768504 5.480279 0.000000 15 O 4.445796 4.685738 5.294673 4.726713 0.000000 16 O 3.439411 2.288936 3.150758 4.267693 2.633903 17 S 4.103974 3.624912 3.939712 4.682553 1.426475 18 H 2.746493 4.966289 5.956923 2.143032 4.057402 19 H 1.080625 2.506338 4.678866 1.803855 5.190358 16 17 18 19 16 O 0.000000 17 S 1.472123 0.000000 18 H 4.648346 4.380719 0.000000 19 H 3.789967 4.738303 3.775925 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.221999 1.281026 1.585804 2 6 0 -0.273445 -0.099417 1.453934 3 6 0 0.777261 -0.798335 0.681817 4 6 0 1.417690 0.008714 -0.390336 5 6 0 0.893516 1.393570 -0.537685 6 6 0 0.386999 2.056136 0.578779 7 1 0 0.656688 -2.650025 1.736705 8 1 0 -0.752962 1.779272 2.397563 9 1 0 -0.822478 -0.703126 2.177162 10 6 0 1.124269 -2.063960 0.959312 11 6 0 2.406681 -0.436004 -1.177448 12 1 0 1.182724 1.944339 -1.434773 13 1 0 0.321646 3.138287 0.602766 14 1 0 2.832170 -1.427101 -1.096631 15 8 0 -1.871245 -1.518738 -0.636955 16 8 0 -0.796381 0.816540 -1.210183 17 16 0 -1.618327 -0.129126 -0.437352 18 1 0 1.890687 -2.605551 0.425686 19 1 0 2.859930 0.157131 -1.958798 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2958678 1.1038734 0.9377755 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 349.6818065577 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\tw2115\transition\day 3\excercise 3 wrong diene\ts to berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999821 -0.003586 0.001394 -0.018500 Ang= -2.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.952504214547E-02 A.U. after 16 cycles NFock= 15 Conv=0.52D-08 -V/T= 1.0003 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 0.000170820 0.001070137 -0.000190096 2 6 -0.000529373 -0.000818136 -0.000514817 3 6 0.000196122 -0.000101543 0.000062069 4 6 0.000241175 -0.000122339 -0.000087532 5 6 -0.000553436 -0.000738026 -0.000928647 6 6 -0.000636106 0.000350761 0.000977449 7 1 0.000001956 0.000002602 0.000002075 8 1 0.000078283 -0.000002445 0.000039030 9 1 0.000014442 -0.000015367 0.000069323 10 6 0.000003517 0.000028513 -0.000019415 11 6 -0.000026997 0.000003734 0.000035412 12 1 0.000105523 0.000075829 -0.000027608 13 1 0.000083085 0.000018468 0.000059220 14 1 -0.000007659 -0.000003225 -0.000006386 15 8 -0.000026724 -0.000149411 -0.000016052 16 8 0.001200170 0.000838790 -0.000493374 17 16 -0.000305254 -0.000432853 0.001046855 18 1 -0.000010682 -0.000005834 -0.000011077 19 1 0.000001139 0.000000345 0.000003571 ------------------------------------------------------------------- Cartesian Forces: Max 0.001200170 RMS 0.000410114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001486126 RMS 0.000299348 Search for a saddle point. Step number 2 out of a maximum of 98 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 --- -0.06167 0.00202 0.00999 0.01085 0.01221 Eigenvalues --- 0.01690 0.01834 0.01932 0.01973 0.02074 Eigenvalues --- 0.02444 0.02920 0.04103 0.04409 0.04602 Eigenvalues --- 0.04720 0.06982 0.07864 0.08325 0.08533 Eigenvalues --- 0.08598 0.10158 0.10387 0.10669 0.10787 Eigenvalues --- 0.10881 0.13875 0.14799 0.14930 0.15907 Eigenvalues --- 0.18131 0.20826 0.25974 0.26402 0.26837 Eigenvalues --- 0.26905 0.27239 0.27927 0.27952 0.28054 Eigenvalues --- 0.29088 0.36738 0.37262 0.39184 0.45339 Eigenvalues --- 0.50302 0.55755 0.61923 0.75211 0.76010 Eigenvalues --- 0.78365 Eigenvectors required to have negative eigenvalues: R12 R19 D9 D1 D3 1 0.76684 -0.20216 0.19946 -0.19338 -0.17370 D31 R2 D10 R10 D21 1 0.16513 0.15530 0.15408 -0.14519 -0.14453 RFO step: Lambda0=4.504584703D-05 Lambda=-2.14892474D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00374284 RMS(Int)= 0.00001246 Iteration 2 RMS(Cart)= 0.00001711 RMS(Int)= 0.00000299 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62234 0.00093 0.00000 -0.00101 -0.00101 2.62133 R2 2.66295 -0.00043 0.00000 0.00181 0.00181 2.66477 R3 2.06069 -0.00001 0.00000 -0.00010 -0.00010 2.06059 R4 2.79567 0.00017 0.00000 0.00000 0.00000 2.79567 R5 2.06055 0.00005 0.00000 0.00010 0.00010 2.06065 R6 2.80991 -0.00003 0.00000 0.00007 0.00007 2.80998 R7 2.53479 -0.00003 0.00000 0.00005 0.00005 2.53484 R8 2.81201 0.00013 0.00000 -0.00072 -0.00072 2.81129 R9 2.53211 -0.00004 0.00000 0.00010 0.00010 2.53220 R10 2.63347 0.00092 0.00000 -0.00155 -0.00155 2.63192 R11 2.06297 0.00009 0.00000 0.00009 0.00009 2.06306 R12 3.60585 -0.00104 0.00000 0.02066 0.02066 3.62651 R13 2.04920 0.00002 0.00000 0.00010 0.00010 2.04930 R14 2.04094 0.00000 0.00000 0.00003 0.00003 2.04097 R15 2.04009 0.00000 0.00000 0.00006 0.00006 2.04016 R16 2.04392 0.00000 0.00000 -0.00007 -0.00007 2.04384 R17 2.04209 0.00000 0.00000 -0.00001 -0.00001 2.04208 R18 2.69565 0.00015 0.00000 -0.00036 -0.00036 2.69529 R19 2.78191 0.00110 0.00000 -0.00140 -0.00140 2.78051 A1 2.08896 -0.00003 0.00000 0.00040 0.00039 2.08936 A2 2.10275 0.00002 0.00000 0.00042 0.00043 2.10317 A3 2.08412 0.00001 0.00000 -0.00064 -0.00063 2.08349 A4 2.08660 0.00004 0.00000 0.00151 0.00150 2.08810 A5 2.10181 -0.00005 0.00000 0.00038 0.00038 2.10219 A6 2.02886 -0.00003 0.00000 0.00014 0.00014 2.02900 A7 2.01064 0.00000 0.00000 0.00090 0.00089 2.01153 A8 2.11943 0.00002 0.00000 -0.00064 -0.00064 2.11879 A9 2.15299 -0.00002 0.00000 -0.00025 -0.00025 2.15275 A10 2.00954 -0.00006 0.00000 0.00059 0.00058 2.01012 A11 2.16678 0.00001 0.00000 -0.00053 -0.00052 2.16625 A12 2.10680 0.00005 0.00000 -0.00006 -0.00006 2.10675 A13 2.08423 0.00020 0.00000 0.00240 0.00239 2.08662 A14 2.04607 -0.00013 0.00000 -0.00034 -0.00034 2.04572 A15 1.63628 -0.00014 0.00000 -0.00435 -0.00435 1.63193 A16 2.11154 -0.00004 0.00000 -0.00019 -0.00019 2.11135 A17 1.67522 -0.00038 0.00000 -0.00181 -0.00180 1.67342 A18 1.66853 0.00045 0.00000 0.00000 -0.00001 1.66852 A19 2.05791 -0.00020 0.00000 0.00090 0.00089 2.05880 A20 2.10256 0.00006 0.00000 -0.00094 -0.00093 2.10163 A21 2.11074 0.00013 0.00000 0.00052 0.00052 2.11126 A22 2.15186 0.00000 0.00000 0.00008 0.00008 2.15194 A23 2.15886 0.00000 0.00000 -0.00004 -0.00004 2.15882 A24 1.97242 0.00000 0.00000 -0.00004 -0.00004 1.97238 A25 2.15387 0.00000 0.00000 0.00015 0.00015 2.15402 A26 2.15573 0.00000 0.00000 -0.00014 -0.00014 2.15560 A27 1.97358 0.00000 0.00000 -0.00002 -0.00002 1.97357 A28 2.09870 -0.00149 0.00000 -0.00321 -0.00321 2.09549 A29 2.28012 0.00000 0.00000 0.00112 0.00112 2.28123 D1 0.49683 0.00011 0.00000 -0.00587 -0.00587 0.49096 D2 -3.04099 -0.00001 0.00000 0.00002 0.00002 -3.04097 D3 -2.77551 0.00008 0.00000 -0.00427 -0.00427 -2.77978 D4 -0.03014 -0.00004 0.00000 0.00161 0.00162 -0.02853 D5 0.02421 -0.00006 0.00000 -0.00197 -0.00197 0.02224 D6 3.00176 -0.00010 0.00000 0.00137 0.00137 3.00313 D7 -2.98804 -0.00004 0.00000 -0.00362 -0.00362 -2.99166 D8 -0.01048 -0.00007 0.00000 -0.00029 -0.00029 -0.01077 D9 -0.48208 -0.00016 0.00000 0.00651 0.00651 -0.47557 D10 2.64377 -0.00005 0.00000 0.00646 0.00646 2.65023 D11 3.03965 -0.00004 0.00000 0.00082 0.00082 3.04047 D12 -0.11769 0.00007 0.00000 0.00077 0.00077 -0.11692 D13 -0.01307 0.00011 0.00000 0.00000 0.00000 -0.01307 D14 3.11598 0.00020 0.00000 -0.00020 -0.00020 3.11578 D15 -3.13858 0.00000 0.00000 0.00005 0.00005 -3.13853 D16 -0.00953 0.00009 0.00000 -0.00014 -0.00014 -0.00967 D17 0.01981 -0.00006 0.00000 0.00012 0.00012 0.01992 D18 -3.13214 -0.00007 0.00000 0.00012 0.00012 -3.13201 D19 -3.13884 0.00005 0.00000 0.00007 0.00007 -3.13877 D20 -0.00760 0.00004 0.00000 0.00008 0.00008 -0.00752 D21 0.51876 0.00002 0.00000 -0.00731 -0.00732 0.51144 D22 -2.92460 0.00010 0.00000 -0.00071 -0.00071 -2.92531 D23 -1.20959 0.00051 0.00000 -0.00306 -0.00306 -1.21265 D24 -2.61076 -0.00006 0.00000 -0.00712 -0.00712 -2.61788 D25 0.22907 0.00001 0.00000 -0.00052 -0.00052 0.22855 D26 1.94408 0.00043 0.00000 -0.00287 -0.00287 1.94121 D27 -0.00630 -0.00004 0.00000 0.00023 0.00023 -0.00607 D28 3.13337 -0.00004 0.00000 0.00002 0.00002 3.13339 D29 3.12209 0.00005 0.00000 0.00003 0.00003 3.12211 D30 -0.02143 0.00005 0.00000 -0.00019 -0.00019 -0.02161 D31 -0.53969 -0.00002 0.00000 0.00851 0.00851 -0.53118 D32 2.76675 0.00002 0.00000 0.00530 0.00530 2.77205 D33 2.91525 -0.00009 0.00000 0.00165 0.00165 2.91691 D34 -0.06150 -0.00004 0.00000 -0.00156 -0.00156 -0.06305 D35 1.16615 -0.00037 0.00000 0.00284 0.00284 1.16898 D36 -1.81060 -0.00032 0.00000 -0.00037 -0.00038 -1.81098 D37 0.97168 0.00020 0.00000 0.00700 0.00700 0.97869 D38 -1.12479 0.00007 0.00000 0.00551 0.00551 -1.11928 D39 3.02859 0.00010 0.00000 0.00603 0.00603 3.03462 D40 -1.83764 0.00002 0.00000 -0.00821 -0.00821 -1.84585 Item Value Threshold Converged? Maximum Force 0.001486 0.000450 NO RMS Force 0.000299 0.000300 YES Maximum Displacement 0.013879 0.001800 NO RMS Displacement 0.003744 0.001200 NO Predicted change in Energy= 1.179477D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.172830 1.298690 1.578405 2 6 0 -0.270965 -0.079628 1.456814 3 6 0 0.750025 -0.820448 0.683894 4 6 0 1.417963 -0.042849 -0.393281 5 6 0 0.947760 1.360343 -0.545362 6 6 0 0.461977 2.046259 0.565173 7 1 0 0.561718 -2.662300 1.746237 8 1 0 -0.684910 1.820822 2.387210 9 1 0 -0.839771 -0.659423 2.184392 10 6 0 1.049114 -2.097415 0.965321 11 6 0 2.386953 -0.528976 -1.180869 12 1 0 1.256486 1.895516 -1.445441 13 1 0 0.433613 3.130182 0.583071 14 1 0 2.773914 -1.535446 -1.096949 15 8 0 -1.935050 -1.449625 -0.621375 16 8 0 -0.770670 0.835737 -1.219596 17 16 0 -1.624995 -0.069920 -0.435455 18 1 0 1.792724 -2.669945 0.431654 19 1 0 2.860685 0.042871 -1.965924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387146 0.000000 3 C 2.478419 1.479406 0.000000 4 C 2.866687 2.505330 1.486979 0.000000 5 C 2.402064 2.750912 2.511179 1.487672 0.000000 6 C 1.410134 2.419012 2.883588 2.489361 1.392751 7 H 4.032018 2.728978 2.134584 3.488870 4.645655 8 H 1.090419 2.156084 3.454944 3.953033 3.387865 9 H 2.155514 1.090447 2.192003 3.481655 3.837484 10 C 3.660949 2.460821 1.341379 2.490600 3.774722 11 C 4.184071 3.771448 2.498366 1.339985 2.458592 12 H 3.397468 3.828496 3.488127 2.211419 1.091725 13 H 2.170904 3.400402 3.964564 3.462707 2.161027 14 H 4.886016 4.232305 2.789041 2.135790 3.467662 15 O 3.936710 2.994151 3.051101 3.643314 4.026450 16 O 2.898370 2.872415 2.945970 2.498965 1.919064 17 S 2.835051 2.326838 2.730743 3.043370 2.945642 18 H 4.574769 3.466917 2.138103 2.778956 4.232228 19 H 4.831312 4.640838 3.495961 2.135885 2.722685 6 7 8 9 10 6 C 0.000000 7 H 4.855449 0.000000 8 H 2.164714 4.697160 0.000000 9 H 3.411325 2.483478 2.493338 0.000000 10 C 4.204151 1.080037 4.514553 2.668678 0.000000 11 C 3.658693 4.055923 5.262042 4.664092 2.975894 12 H 2.167150 5.607423 4.296954 4.908940 4.668862 13 H 1.084442 5.909502 2.494080 4.306605 5.277569 14 H 4.575622 3.774563 5.947047 4.959167 2.746580 15 O 4.401686 3.648289 4.616303 3.113902 3.441289 16 O 2.483986 4.775740 3.739893 3.718524 4.085200 17 S 3.136068 4.032608 3.525068 2.797801 3.636450 18 H 4.902173 1.800990 5.489068 3.747576 1.079605 19 H 4.021669 5.136472 5.889154 5.604616 4.056453 11 12 13 14 15 11 C 0.000000 12 H 2.688143 0.000000 13 H 4.507379 2.513242 0.000000 14 H 1.081555 3.767696 5.483390 0.000000 15 O 4.454250 4.696270 5.294893 4.733696 0.000000 16 O 3.440135 2.298586 3.156642 4.266337 2.633729 17 S 4.106350 3.631245 3.939025 4.683561 1.426284 18 H 2.745376 4.965327 5.959161 2.141600 4.061324 19 H 1.080621 2.505325 4.681832 1.803810 5.199465 16 17 18 19 16 O 0.000000 17 S 1.471381 0.000000 18 H 4.646228 4.380961 0.000000 19 H 3.791093 4.740927 3.774691 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.216435 1.282247 1.586005 2 6 0 -0.269741 -0.097849 1.456900 3 6 0 0.775925 -0.801099 0.681874 4 6 0 1.420103 0.003476 -0.389947 5 6 0 0.905008 1.391529 -0.535394 6 6 0 0.395498 2.055393 0.577907 7 1 0 0.645572 -2.653766 1.734054 8 1 0 -0.746442 1.783188 2.396661 9 1 0 -0.820672 -0.699641 2.180360 10 6 0 1.115704 -2.069223 0.957031 11 6 0 2.405582 -0.446819 -1.178377 12 1 0 1.197717 1.941240 -1.432056 13 1 0 0.332061 3.137720 0.601527 14 1 0 2.824758 -1.440687 -1.099126 15 8 0 -1.885281 -1.509736 -0.631532 16 8 0 -0.794463 0.815267 -1.215488 17 16 0 -1.620315 -0.121748 -0.437712 18 1 0 1.878305 -2.614529 0.421655 19 1 0 2.861839 0.144263 -1.959526 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955658 1.1012350 0.9362181 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 349.5378228145 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\tw2115\transition\day 3\excercise 3 wrong diene\ts to berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000190 -0.000303 0.002316 Ang= 0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953525100152E-02 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 1.0003 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 -0.000017585 -0.000092666 0.000033373 2 6 0.000069142 0.000074784 0.000069920 3 6 -0.000026180 0.000009023 -0.000017159 4 6 -0.000047150 0.000019236 0.000005883 5 6 0.000126489 0.000073727 0.000111592 6 6 0.000052892 -0.000030322 -0.000110356 7 1 -0.000000650 -0.000000548 -0.000000508 8 1 -0.000012054 0.000004271 -0.000006615 9 1 -0.000006462 -0.000000377 -0.000010141 10 6 -0.000001547 -0.000004462 0.000000050 11 6 0.000002625 -0.000000711 -0.000006722 12 1 -0.000026860 -0.000013291 0.000000840 13 1 -0.000013877 -0.000000660 -0.000010401 14 1 0.000001375 0.000000133 0.000001114 15 8 -0.000007599 0.000013438 -0.000004852 16 8 -0.000124851 -0.000061320 0.000043005 17 16 0.000031238 0.000009389 -0.000099403 18 1 0.000001168 0.000000467 0.000001457 19 1 -0.000000114 -0.000000112 -0.000001078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000126489 RMS 0.000044482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000183696 RMS 0.000033218 Search for a saddle point. Step number 3 out of a maximum of 98 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 --- -0.06986 0.00201 0.01056 0.01117 0.01240 Eigenvalues --- 0.01689 0.01833 0.01932 0.01974 0.02091 Eigenvalues --- 0.02454 0.02923 0.04115 0.04408 0.04604 Eigenvalues --- 0.04715 0.06992 0.07867 0.08341 0.08533 Eigenvalues --- 0.08598 0.10161 0.10388 0.10669 0.10788 Eigenvalues --- 0.10882 0.13876 0.14799 0.14938 0.15908 Eigenvalues --- 0.18132 0.20858 0.25975 0.26405 0.26837 Eigenvalues --- 0.26905 0.27245 0.27928 0.27964 0.28055 Eigenvalues --- 0.29210 0.36740 0.37263 0.39185 0.45339 Eigenvalues --- 0.50302 0.55758 0.61926 0.75207 0.76007 Eigenvalues --- 0.78356 Eigenvectors required to have negative eigenvalues: R12 R19 D9 D1 D3 1 0.76281 -0.20652 0.19823 -0.19093 -0.17168 D31 R2 D10 R10 D21 1 0.16744 0.15800 0.15430 -0.14875 -0.14579 RFO step: Lambda0=5.543618387D-07 Lambda=-2.62770178D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00054341 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62133 -0.00008 0.00000 0.00020 0.00020 2.62152 R2 2.66477 0.00005 0.00000 -0.00023 -0.00023 2.66453 R3 2.06059 0.00000 0.00000 0.00001 0.00001 2.06060 R4 2.79567 -0.00001 0.00000 0.00001 0.00001 2.79568 R5 2.06065 0.00000 0.00000 -0.00001 -0.00001 2.06064 R6 2.80998 0.00001 0.00000 -0.00001 -0.00001 2.80997 R7 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R8 2.81129 -0.00003 0.00000 0.00003 0.00003 2.81133 R9 2.53220 0.00001 0.00000 0.00000 0.00000 2.53220 R10 2.63192 -0.00009 0.00000 0.00023 0.00023 2.63214 R11 2.06306 -0.00001 0.00000 -0.00002 -0.00002 2.06304 R12 3.62651 0.00012 0.00000 -0.00227 -0.00227 3.62423 R13 2.04930 0.00000 0.00000 -0.00001 -0.00001 2.04929 R14 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R15 2.04016 0.00000 0.00000 -0.00001 -0.00001 2.04015 R16 2.04384 0.00000 0.00000 0.00001 0.00001 2.04385 R17 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R18 2.69529 -0.00001 0.00000 0.00005 0.00005 2.69534 R19 2.78051 -0.00008 0.00000 0.00028 0.00028 2.78079 A1 2.08936 -0.00001 0.00000 -0.00006 -0.00006 2.08930 A2 2.10317 0.00001 0.00000 -0.00004 -0.00004 2.10313 A3 2.08349 0.00000 0.00000 0.00007 0.00007 2.08356 A4 2.08810 0.00000 0.00000 -0.00013 -0.00013 2.08798 A5 2.10219 0.00001 0.00000 -0.00007 -0.00007 2.10212 A6 2.02900 0.00000 0.00000 -0.00001 -0.00001 2.02899 A7 2.01153 0.00000 0.00000 -0.00010 -0.00010 2.01144 A8 2.11879 0.00000 0.00000 0.00008 0.00008 2.11887 A9 2.15275 0.00000 0.00000 0.00002 0.00002 2.15277 A10 2.01012 0.00000 0.00000 -0.00005 -0.00005 2.01007 A11 2.16625 0.00000 0.00000 0.00005 0.00005 2.16630 A12 2.10675 -0.00001 0.00000 0.00000 0.00000 2.10675 A13 2.08662 -0.00001 0.00000 -0.00014 -0.00014 2.08648 A14 2.04572 0.00002 0.00000 0.00007 0.00007 2.04579 A15 1.63193 0.00000 0.00000 0.00044 0.00044 1.63237 A16 2.11135 -0.00001 0.00000 0.00000 0.00000 2.11134 A17 1.67342 0.00005 0.00000 -0.00005 -0.00005 1.67337 A18 1.66852 -0.00005 0.00000 -0.00010 -0.00010 1.66842 A19 2.05880 0.00003 0.00000 -0.00009 -0.00009 2.05872 A20 2.10163 -0.00001 0.00000 0.00013 0.00013 2.10176 A21 2.11126 -0.00002 0.00000 -0.00009 -0.00009 2.11117 A22 2.15194 0.00000 0.00000 -0.00001 -0.00001 2.15194 A23 2.15882 0.00000 0.00000 0.00001 0.00001 2.15883 A24 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A25 2.15402 0.00000 0.00000 -0.00002 -0.00002 2.15400 A26 2.15560 0.00000 0.00000 0.00002 0.00002 2.15561 A27 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A28 2.09549 0.00018 0.00000 0.00033 0.00033 2.09582 A29 2.28123 0.00000 0.00000 -0.00015 -0.00015 2.28108 D1 0.49096 -0.00002 0.00000 0.00061 0.00061 0.49157 D2 -3.04097 0.00001 0.00000 0.00002 0.00002 -3.04095 D3 -2.77978 -0.00002 0.00000 0.00036 0.00036 -2.77943 D4 -0.02853 0.00000 0.00000 -0.00023 -0.00023 -0.02876 D5 0.02224 0.00000 0.00000 0.00009 0.00009 0.02233 D6 3.00313 0.00000 0.00000 -0.00028 -0.00028 3.00286 D7 -2.99166 0.00000 0.00000 0.00035 0.00035 -2.99132 D8 -0.01077 0.00001 0.00000 -0.00002 -0.00002 -0.01079 D9 -0.47557 0.00003 0.00000 -0.00072 -0.00072 -0.47629 D10 2.65023 0.00001 0.00000 -0.00064 -0.00064 2.64958 D11 3.04047 0.00000 0.00000 -0.00014 -0.00014 3.04033 D12 -0.11692 -0.00001 0.00000 -0.00007 -0.00007 -0.11699 D13 -0.01307 -0.00001 0.00000 0.00018 0.00018 -0.01289 D14 3.11578 -0.00002 0.00000 0.00029 0.00029 3.11607 D15 -3.13853 0.00000 0.00000 0.00010 0.00010 -3.13842 D16 -0.00967 -0.00001 0.00000 0.00021 0.00021 -0.00946 D17 0.01992 0.00001 0.00000 -0.00007 -0.00007 0.01986 D18 -3.13201 0.00001 0.00000 -0.00006 -0.00006 -3.13207 D19 -3.13877 -0.00001 0.00000 0.00001 0.00001 -3.13876 D20 -0.00752 0.00000 0.00000 0.00002 0.00002 -0.00750 D21 0.51144 -0.00001 0.00000 0.00047 0.00047 0.51191 D22 -2.92531 0.00000 0.00000 0.00017 0.00017 -2.92514 D23 -1.21265 -0.00006 0.00000 0.00030 0.00030 -1.21235 D24 -2.61788 0.00000 0.00000 0.00037 0.00037 -2.61752 D25 0.22855 0.00000 0.00000 0.00006 0.00006 0.22861 D26 1.94121 -0.00005 0.00000 0.00019 0.00019 1.94140 D27 -0.00607 0.00000 0.00000 -0.00005 -0.00005 -0.00612 D28 3.13339 0.00000 0.00000 -0.00003 -0.00003 3.13336 D29 3.12211 -0.00001 0.00000 0.00007 0.00007 3.12218 D30 -0.02161 -0.00001 0.00000 0.00009 0.00009 -0.02152 D31 -0.53118 0.00001 0.00000 -0.00063 -0.00063 -0.53180 D32 2.77205 0.00001 0.00000 -0.00028 -0.00028 2.77177 D33 2.91691 0.00000 0.00000 -0.00033 -0.00033 2.91658 D34 -0.06305 0.00000 0.00000 0.00002 0.00002 -0.06303 D35 1.16898 0.00004 0.00000 -0.00017 -0.00017 1.16881 D36 -1.81098 0.00003 0.00000 0.00018 0.00018 -1.81080 D37 0.97869 -0.00004 0.00000 -0.00133 -0.00133 0.97735 D38 -1.11928 -0.00003 0.00000 -0.00125 -0.00125 -1.12053 D39 3.03462 -0.00003 0.00000 -0.00121 -0.00121 3.03340 D40 -1.84585 -0.00002 0.00000 0.00092 0.00092 -1.84492 Item Value Threshold Converged? Maximum Force 0.000184 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.002445 0.001800 NO RMS Displacement 0.000543 0.001200 YES Predicted change in Energy= 1.457981D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.172700 1.298776 1.578479 2 6 0 -0.271276 -0.079588 1.456587 3 6 0 0.749880 -0.820473 0.683937 4 6 0 1.417731 -0.042942 -0.393334 5 6 0 0.947391 1.360215 -0.545485 6 6 0 0.462120 2.046246 0.565353 7 1 0 0.561752 -2.662170 1.746562 8 1 0 -0.684695 1.820867 2.387369 9 1 0 -0.840162 -0.659310 2.184155 10 6 0 1.049114 -2.097357 0.965575 11 6 0 2.386641 -0.529073 -1.181017 12 1 0 1.255849 1.895356 -1.445662 13 1 0 0.433969 3.130173 0.583187 14 1 0 2.773640 -1.535532 -1.097079 15 8 0 -1.933756 -1.449942 -0.622554 16 8 0 -0.770377 0.836548 -1.218716 17 16 0 -1.624471 -0.070212 -0.435323 18 1 0 1.792813 -2.669884 0.432037 19 1 0 2.860278 0.042746 -1.966153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387250 0.000000 3 C 2.478421 1.479411 0.000000 4 C 2.866657 2.505253 1.486974 0.000000 5 C 2.401999 2.750723 2.511153 1.487689 0.000000 6 C 1.410011 2.418954 2.883564 2.489373 1.392870 7 H 4.031967 2.729056 2.134576 3.488870 4.645620 8 H 1.090423 2.156154 3.454904 3.953010 3.387851 9 H 2.155562 1.090442 2.192000 3.481586 3.837286 10 C 3.660901 2.460876 1.341378 2.490609 3.774713 11 C 4.184026 3.771407 2.498391 1.339983 2.458607 12 H 3.397365 3.828259 3.488112 2.211470 1.091715 13 H 2.170868 3.400407 3.964536 3.462663 2.161077 14 H 4.885983 4.232315 2.789074 2.135784 3.467678 15 O 3.937171 2.994083 3.050418 3.642068 4.025411 16 O 2.897442 2.871524 2.945672 2.498515 1.917862 17 S 2.834990 2.326058 2.730050 3.042615 2.944951 18 H 4.574694 3.466958 2.138103 2.778983 4.232255 19 H 4.831250 4.640769 3.495984 2.135894 2.722712 6 7 8 9 10 6 C 0.000000 7 H 4.855344 0.000000 8 H 2.164653 4.697008 0.000000 9 H 3.411230 2.483606 2.493340 0.000000 10 C 4.204067 1.080035 4.514428 2.668760 0.000000 11 C 3.658669 4.055989 5.262005 4.664076 2.975963 12 H 2.167246 5.607416 4.296904 4.908682 4.668893 13 H 1.084439 5.909400 2.494146 4.306587 5.277470 14 H 4.575581 3.774660 5.947005 4.959217 2.746667 15 O 4.401667 3.648256 4.617140 3.114268 3.440758 16 O 2.483006 4.775821 3.738993 3.717794 4.085275 17 S 3.136019 4.032175 3.525188 2.797113 3.635916 18 H 4.902081 1.800985 5.488917 3.747651 1.079602 19 H 4.021654 5.136540 5.889117 5.604569 4.056524 11 12 13 14 15 11 C 0.000000 12 H 2.688230 0.000000 13 H 4.507263 2.513263 0.000000 14 H 1.081561 3.767784 5.483261 0.000000 15 O 4.452607 4.694902 5.295034 4.732027 0.000000 16 O 3.439928 2.297427 3.155633 4.266335 2.633798 17 S 4.105562 3.630495 3.939163 4.682784 1.426312 18 H 2.745478 4.965431 5.959023 2.141721 4.060510 19 H 1.080623 2.505448 4.681700 1.803817 5.197705 16 17 18 19 16 O 0.000000 17 S 1.471528 0.000000 18 H 4.646503 4.380461 0.000000 19 H 3.790836 4.740166 3.774805 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.216979 1.282836 1.585618 2 6 0 -0.270186 -0.097386 1.456705 3 6 0 0.775929 -0.800567 0.682214 4 6 0 1.419724 0.003803 -0.389983 5 6 0 0.903956 1.391564 -0.536006 6 6 0 0.394682 2.055759 0.577355 7 1 0 0.646456 -2.652748 1.735341 8 1 0 -0.747105 1.783824 2.396172 9 1 0 -0.820975 -0.699060 2.180365 10 6 0 1.116339 -2.068373 0.958043 11 6 0 2.405308 -0.446398 -1.178335 12 1 0 1.196196 1.941027 -1.432960 13 1 0 0.331038 3.138081 0.600522 14 1 0 2.824906 -1.440063 -1.098703 15 8 0 -1.883535 -1.510948 -0.632190 16 8 0 -0.794654 0.815353 -1.214904 17 16 0 -1.619883 -0.122795 -0.437555 18 1 0 1.879248 -2.613570 0.423001 19 1 0 2.861251 0.144549 -1.959772 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954613 1.1016673 0.9364651 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 349.5553417768 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\tw2115\transition\day 3\excercise 3 wrong diene\ts to berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000139 0.000039 -0.000220 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953540195144E-02 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 1.0003 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 -0.000000525 0.000001637 -0.000000114 2 6 0.000000197 -0.000004162 -0.000001347 3 6 0.000000995 -0.000000556 0.000000125 4 6 -0.000000918 0.000001052 0.000000718 5 6 -0.000000580 0.000001709 -0.000001486 6 6 0.000001662 -0.000000692 0.000001558 7 1 0.000000060 0.000000008 0.000000004 8 1 -0.000000346 0.000000039 -0.000000206 9 1 0.000000001 0.000000071 0.000000086 10 6 -0.000000065 -0.000000068 -0.000000109 11 6 0.000000033 0.000000008 0.000000042 12 1 -0.000000038 -0.000000188 0.000000334 13 1 -0.000000417 0.000000126 -0.000000186 14 1 0.000000017 -0.000000045 0.000000019 15 8 0.000002195 0.000000237 0.000002018 16 8 0.000003156 -0.000002293 -0.000001942 17 16 -0.000005386 0.000003130 0.000000542 18 1 -0.000000042 -0.000000025 -0.000000012 19 1 0.000000000 0.000000013 -0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005386 RMS 0.000001355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005814 RMS 0.000001462 Search for a saddle point. Step number 4 out of a maximum of 98 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 --- -0.06971 0.00199 0.01071 0.01163 0.01258 Eigenvalues --- 0.01687 0.01833 0.01931 0.01972 0.02101 Eigenvalues --- 0.02453 0.02925 0.04124 0.04410 0.04615 Eigenvalues --- 0.04740 0.07001 0.07870 0.08340 0.08533 Eigenvalues --- 0.08598 0.10166 0.10388 0.10670 0.10788 Eigenvalues --- 0.10882 0.13876 0.14800 0.14941 0.15911 Eigenvalues --- 0.18131 0.20943 0.25977 0.26405 0.26837 Eigenvalues --- 0.26905 0.27248 0.27928 0.27979 0.28056 Eigenvalues --- 0.29315 0.36749 0.37262 0.39188 0.45339 Eigenvalues --- 0.50301 0.55757 0.61956 0.75203 0.76003 Eigenvalues --- 0.78345 Eigenvectors required to have negative eigenvalues: R12 R19 D9 D1 D31 1 0.76520 -0.20506 0.19701 -0.18932 0.16962 D3 R2 D10 D21 R10 1 -0.16757 0.15635 0.15378 -0.14774 -0.14756 RFO step: Lambda0=3.629378742D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007448 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62152 0.00000 0.00000 0.00000 0.00000 2.62152 R2 2.66453 0.00000 0.00000 0.00000 0.00000 2.66454 R3 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R4 2.79568 0.00000 0.00000 0.00000 0.00000 2.79568 R5 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R6 2.80997 0.00000 0.00000 0.00000 0.00000 2.80997 R7 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R8 2.81133 0.00000 0.00000 0.00000 0.00000 2.81132 R9 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 R10 2.63214 0.00000 0.00000 0.00000 0.00000 2.63214 R11 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R12 3.62423 0.00000 0.00000 0.00001 0.00001 3.62425 R13 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R14 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R15 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R16 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R17 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R18 2.69534 0.00000 0.00000 0.00000 0.00000 2.69534 R19 2.78079 0.00000 0.00000 0.00000 0.00000 2.78079 A1 2.08930 0.00000 0.00000 0.00000 0.00000 2.08930 A2 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A3 2.08356 0.00000 0.00000 0.00000 0.00000 2.08356 A4 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A5 2.10212 0.00000 0.00000 0.00000 0.00000 2.10213 A6 2.02899 0.00000 0.00000 0.00000 0.00000 2.02899 A7 2.01144 0.00000 0.00000 0.00000 0.00000 2.01143 A8 2.11887 0.00000 0.00000 0.00000 0.00000 2.11887 A9 2.15277 0.00000 0.00000 0.00000 0.00000 2.15277 A10 2.01007 0.00000 0.00000 0.00000 0.00000 2.01007 A11 2.16630 0.00000 0.00000 0.00000 0.00000 2.16630 A12 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A13 2.08648 0.00000 0.00000 -0.00001 -0.00001 2.08647 A14 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 A15 1.63237 0.00000 0.00000 -0.00002 -0.00002 1.63236 A16 2.11134 0.00000 0.00000 0.00001 0.00001 2.11135 A17 1.67337 0.00000 0.00000 0.00003 0.00003 1.67340 A18 1.66842 0.00000 0.00000 -0.00001 -0.00001 1.66840 A19 2.05872 0.00000 0.00000 0.00000 0.00000 2.05872 A20 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A21 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A22 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A23 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A24 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A25 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A26 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A27 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A28 2.09582 0.00000 0.00000 0.00002 0.00002 2.09583 A29 2.28108 0.00000 0.00000 0.00000 0.00000 2.28108 D1 0.49157 0.00000 0.00000 -0.00001 -0.00001 0.49156 D2 -3.04095 0.00000 0.00000 0.00000 0.00000 -3.04094 D3 -2.77943 0.00000 0.00000 -0.00002 -0.00002 -2.77945 D4 -0.02876 0.00000 0.00000 -0.00001 -0.00001 -0.02876 D5 0.02233 0.00000 0.00000 0.00000 0.00000 0.02233 D6 3.00286 0.00000 0.00000 -0.00002 -0.00002 3.00284 D7 -2.99132 0.00000 0.00000 0.00001 0.00001 -2.99130 D8 -0.01079 0.00000 0.00000 -0.00001 -0.00001 -0.01080 D9 -0.47629 0.00000 0.00000 0.00004 0.00004 -0.47625 D10 2.64958 0.00000 0.00000 0.00005 0.00005 2.64963 D11 3.04033 0.00000 0.00000 0.00003 0.00003 3.04035 D12 -0.11699 0.00000 0.00000 0.00003 0.00003 -0.11696 D13 -0.01289 0.00000 0.00000 -0.00006 -0.00006 -0.01295 D14 3.11607 0.00000 0.00000 -0.00006 -0.00006 3.11601 D15 -3.13842 0.00000 0.00000 -0.00006 -0.00006 -3.13848 D16 -0.00946 0.00000 0.00000 -0.00007 -0.00007 -0.00953 D17 0.01986 0.00000 0.00000 0.00000 0.00000 0.01985 D18 -3.13207 0.00000 0.00000 -0.00001 -0.00001 -3.13208 D19 -3.13876 0.00000 0.00000 0.00000 0.00000 -3.13875 D20 -0.00750 0.00000 0.00000 0.00000 0.00000 -0.00750 D21 0.51191 0.00000 0.00000 0.00005 0.00005 0.51196 D22 -2.92514 0.00000 0.00000 0.00005 0.00005 -2.92509 D23 -1.21235 0.00000 0.00000 0.00002 0.00002 -1.21233 D24 -2.61752 0.00000 0.00000 0.00005 0.00005 -2.61746 D25 0.22861 0.00000 0.00000 0.00005 0.00005 0.22867 D26 1.94140 0.00000 0.00000 0.00003 0.00003 1.94143 D27 -0.00612 0.00000 0.00000 0.00000 0.00000 -0.00612 D28 3.13336 0.00000 0.00000 0.00000 0.00000 3.13336 D29 3.12218 0.00000 0.00000 -0.00001 -0.00001 3.12217 D30 -0.02152 0.00000 0.00000 -0.00001 -0.00001 -0.02153 D31 -0.53180 0.00000 0.00000 -0.00002 -0.00002 -0.53182 D32 2.77177 0.00000 0.00000 0.00000 0.00000 2.77177 D33 2.91658 0.00000 0.00000 -0.00002 -0.00002 2.91656 D34 -0.06303 0.00000 0.00000 0.00000 0.00000 -0.06303 D35 1.16881 0.00000 0.00000 -0.00002 -0.00002 1.16879 D36 -1.81080 0.00000 0.00000 0.00000 0.00000 -1.81080 D37 0.97735 0.00001 0.00000 0.00016 0.00016 0.97752 D38 -1.12053 0.00001 0.00000 0.00017 0.00017 -1.12036 D39 3.03340 0.00000 0.00000 0.00016 0.00016 3.03356 D40 -1.84492 0.00001 0.00000 0.00000 0.00000 -1.84492 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000426 0.001800 YES RMS Displacement 0.000074 0.001200 YES Predicted change in Energy=-1.145222D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3873 -DE/DX = 0.0 ! ! R2 R(1,6) 1.41 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0904 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4794 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0904 -DE/DX = 0.0 ! ! R6 R(3,4) 1.487 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3414 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4877 -DE/DX = 0.0 ! ! R9 R(4,11) 1.34 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3929 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0917 -DE/DX = 0.0 ! ! R12 R(5,16) 1.9179 -DE/DX = 0.0 ! ! R13 R(6,13) 1.0844 -DE/DX = 0.0 ! ! R14 R(7,10) 1.08 -DE/DX = 0.0 ! ! R15 R(10,18) 1.0796 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0816 -DE/DX = 0.0 ! ! R17 R(11,19) 1.0806 -DE/DX = 0.0 ! ! R18 R(15,17) 1.4263 -DE/DX = 0.0 ! ! R19 R(16,17) 1.4715 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.708 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.5005 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.3793 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.6322 -DE/DX = 0.0 ! ! A5 A(1,2,9) 120.4428 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.2526 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.2468 -DE/DX = 0.0 ! ! A8 A(2,3,10) 121.4021 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.3446 -DE/DX = 0.0 ! ! A10 A(3,4,5) 115.1685 -DE/DX = 0.0 ! ! A11 A(3,4,11) 124.1198 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.7077 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.5463 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.2152 -DE/DX = 0.0 ! ! A15 A(4,5,16) 93.5281 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.9709 -DE/DX = 0.0 ! ! A17 A(6,5,16) 95.8768 -DE/DX = 0.0 ! ! A18 A(12,5,16) 95.5932 -DE/DX = 0.0 ! ! A19 A(1,6,5) 117.9559 -DE/DX = 0.0 ! ! A20 A(1,6,13) 120.4219 -DE/DX = 0.0 ! ! A21 A(5,6,13) 120.9612 -DE/DX = 0.0 ! ! A22 A(3,10,7) 123.2968 -DE/DX = 0.0 ! ! A23 A(3,10,18) 123.6917 -DE/DX = 0.0 ! ! A24 A(7,10,18) 113.0091 -DE/DX = 0.0 ! ! A25 A(4,11,14) 123.4153 -DE/DX = 0.0 ! ! A26 A(4,11,19) 123.5075 -DE/DX = 0.0 ! ! A27 A(14,11,19) 113.0771 -DE/DX = 0.0 ! ! A28 A(5,16,17) 120.0816 -DE/DX = 0.0 ! ! A29 A(15,17,16) 130.6965 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 28.1649 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -174.2335 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -159.2494 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -1.6477 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.2795 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 172.051 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -171.3897 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.6183 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -27.2894 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 151.8099 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 174.1978 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -6.7029 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.7387 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 178.5377 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -179.8184 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -0.542 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 1.1377 -DE/DX = 0.0 ! ! D18 D(2,3,10,18) -179.4546 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -179.8375 -DE/DX = 0.0 ! ! D20 D(4,3,10,18) -0.4298 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 29.3305 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -167.5981 -DE/DX = 0.0 ! ! D23 D(3,4,5,16) -69.4627 -DE/DX = 0.0 ! ! D24 D(11,4,5,6) -149.9728 -DE/DX = 0.0 ! ! D25 D(11,4,5,12) 13.0986 -DE/DX = 0.0 ! ! D26 D(11,4,5,16) 111.2341 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -0.3504 -DE/DX = 0.0 ! ! D28 D(3,4,11,19) 179.5285 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) 178.8878 -DE/DX = 0.0 ! ! D30 D(5,4,11,19) -1.2332 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -30.4701 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 158.8106 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 167.1077 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -3.6115 -DE/DX = 0.0 ! ! D35 D(16,5,6,1) 66.968 -DE/DX = 0.0 ! ! D36 D(16,5,6,13) -103.7512 -DE/DX = 0.0 ! ! D37 D(4,5,16,17) 55.9982 -DE/DX = 0.0 ! ! D38 D(6,5,16,17) -64.2017 -DE/DX = 0.0 ! ! D39 D(12,5,16,17) 173.8012 -DE/DX = 0.0 ! ! D40 D(5,16,17,15) -105.7063 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.172700 1.298776 1.578479 2 6 0 -0.271276 -0.079588 1.456587 3 6 0 0.749880 -0.820473 0.683937 4 6 0 1.417731 -0.042942 -0.393334 5 6 0 0.947391 1.360215 -0.545485 6 6 0 0.462120 2.046246 0.565353 7 1 0 0.561752 -2.662170 1.746562 8 1 0 -0.684695 1.820867 2.387369 9 1 0 -0.840162 -0.659310 2.184155 10 6 0 1.049114 -2.097357 0.965575 11 6 0 2.386641 -0.529073 -1.181017 12 1 0 1.255849 1.895356 -1.445662 13 1 0 0.433969 3.130173 0.583187 14 1 0 2.773640 -1.535532 -1.097079 15 8 0 -1.933756 -1.449942 -0.622554 16 8 0 -0.770377 0.836548 -1.218716 17 16 0 -1.624471 -0.070212 -0.435323 18 1 0 1.792813 -2.669884 0.432037 19 1 0 2.860278 0.042746 -1.966153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387250 0.000000 3 C 2.478421 1.479411 0.000000 4 C 2.866657 2.505253 1.486974 0.000000 5 C 2.401999 2.750723 2.511153 1.487689 0.000000 6 C 1.410011 2.418954 2.883564 2.489373 1.392870 7 H 4.031967 2.729056 2.134576 3.488870 4.645620 8 H 1.090423 2.156154 3.454904 3.953010 3.387851 9 H 2.155562 1.090442 2.192000 3.481586 3.837286 10 C 3.660901 2.460876 1.341378 2.490609 3.774713 11 C 4.184026 3.771407 2.498391 1.339983 2.458607 12 H 3.397365 3.828259 3.488112 2.211470 1.091715 13 H 2.170868 3.400407 3.964536 3.462663 2.161077 14 H 4.885983 4.232315 2.789074 2.135784 3.467678 15 O 3.937171 2.994083 3.050418 3.642068 4.025411 16 O 2.897442 2.871524 2.945672 2.498515 1.917862 17 S 2.834990 2.326058 2.730050 3.042615 2.944951 18 H 4.574694 3.466958 2.138103 2.778983 4.232255 19 H 4.831250 4.640769 3.495984 2.135894 2.722712 6 7 8 9 10 6 C 0.000000 7 H 4.855344 0.000000 8 H 2.164653 4.697008 0.000000 9 H 3.411230 2.483606 2.493340 0.000000 10 C 4.204067 1.080035 4.514428 2.668760 0.000000 11 C 3.658669 4.055989 5.262005 4.664076 2.975963 12 H 2.167246 5.607416 4.296904 4.908682 4.668893 13 H 1.084439 5.909400 2.494146 4.306587 5.277470 14 H 4.575581 3.774660 5.947005 4.959217 2.746667 15 O 4.401667 3.648256 4.617140 3.114268 3.440758 16 O 2.483006 4.775821 3.738993 3.717794 4.085275 17 S 3.136019 4.032175 3.525188 2.797113 3.635916 18 H 4.902081 1.800985 5.488917 3.747651 1.079602 19 H 4.021654 5.136540 5.889117 5.604569 4.056524 11 12 13 14 15 11 C 0.000000 12 H 2.688230 0.000000 13 H 4.507263 2.513263 0.000000 14 H 1.081561 3.767784 5.483261 0.000000 15 O 4.452607 4.694902 5.295034 4.732027 0.000000 16 O 3.439928 2.297427 3.155633 4.266335 2.633798 17 S 4.105562 3.630495 3.939163 4.682784 1.426312 18 H 2.745478 4.965431 5.959023 2.141721 4.060510 19 H 1.080623 2.505448 4.681700 1.803817 5.197705 16 17 18 19 16 O 0.000000 17 S 1.471528 0.000000 18 H 4.646503 4.380461 0.000000 19 H 3.790836 4.740166 3.774805 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.216979 1.282836 1.585618 2 6 0 -0.270186 -0.097386 1.456705 3 6 0 0.775929 -0.800567 0.682214 4 6 0 1.419724 0.003803 -0.389983 5 6 0 0.903956 1.391564 -0.536006 6 6 0 0.394682 2.055759 0.577355 7 1 0 0.646456 -2.652748 1.735341 8 1 0 -0.747105 1.783824 2.396172 9 1 0 -0.820975 -0.699060 2.180365 10 6 0 1.116339 -2.068373 0.958043 11 6 0 2.405308 -0.446398 -1.178335 12 1 0 1.196196 1.941027 -1.432960 13 1 0 0.331038 3.138081 0.600522 14 1 0 2.824906 -1.440063 -1.098703 15 8 0 -1.883535 -1.510948 -0.632190 16 8 0 -0.794654 0.815353 -1.214904 17 16 0 -1.619883 -0.122795 -0.437555 18 1 0 1.879248 -2.613570 0.423001 19 1 0 2.861251 0.144549 -1.959772 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954613 1.1016673 0.9364651 ********************************************************************** 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 -- -1.16841 -1.10720 -1.07131 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84810 -0.77212 -0.74855 -0.71659 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58670 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52506 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45400 -0.44349 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40267 -0.36912 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02235 0.02839 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10159 0.13394 0.13873 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17305 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22700 0.22841 0.23894 0.27504 0.28503 Alpha virt. eigenvalues -- 0.29043 0.29771 0.32659 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16841 -1.10720 -1.07131 -1.01435 -0.99006 1 1 C 1S 0.09749 -0.28305 -0.16292 0.39602 -0.11294 2 1PX 0.00428 -0.03995 -0.03123 0.01927 0.03165 3 1PY -0.03262 0.04338 0.03445 0.00731 0.12226 4 1PZ -0.03771 0.08730 0.03376 -0.06431 -0.04833 5 2 C 1S 0.13613 -0.25193 -0.18784 0.16744 -0.33901 6 1PX 0.00151 -0.06306 -0.05363 -0.03936 -0.04867 7 1PY 0.01138 -0.07123 -0.01115 0.16974 0.05828 8 1PZ -0.05514 0.04925 0.02276 0.03357 0.00312 9 3 C 1S 0.12208 -0.26233 -0.25375 -0.26369 -0.35630 10 1PX -0.03358 0.00492 -0.00988 -0.11114 0.06796 11 1PY 0.03009 -0.07158 -0.01764 0.11336 0.12598 12 1PZ -0.01255 0.01808 0.00649 0.07667 -0.13454 13 4 C 1S 0.09644 -0.29672 -0.24430 -0.34324 0.25808 14 1PX -0.03862 0.04825 -0.00091 -0.09984 0.08181 15 1PY 0.00441 -0.03580 0.00904 0.13129 0.13768 16 1PZ 0.01846 -0.03499 -0.02842 0.05445 -0.14814 17 5 C 1S 0.08535 -0.30690 -0.16303 0.07352 0.37937 18 1PX -0.02478 0.03350 -0.03790 -0.08469 0.03942 19 1PY -0.03189 0.05140 0.02828 0.11766 -0.01502 20 1PZ 0.02667 -0.07936 -0.05411 0.10504 0.00061 21 6 C 1S 0.07804 -0.28542 -0.14943 0.33856 0.18681 22 1PX -0.00906 0.00759 -0.01283 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0.05226 0.00176 43 16 O 1S -0.05034 0.05064 0.13596 -0.46264 -0.15589 44 1PX -0.06764 -0.08123 0.09721 -0.18363 -0.01979 45 1PY -0.04201 0.00062 0.08558 -0.16087 -0.08155 46 1PZ -0.00739 -0.02127 -0.03069 0.16085 0.04601 47 17 S 1S 0.04863 -0.00909 -0.07791 0.48627 0.16512 48 1PX 0.00663 -0.04608 -0.00324 0.00173 -0.02102 49 1PY 0.02471 0.02005 -0.01871 0.05945 0.01557 50 1PZ 0.02892 -0.06763 0.04456 0.06962 -0.00787 51 1D 0 0.00809 -0.00215 0.00032 0.00771 0.00094 52 1D+1 0.00058 -0.00780 0.00486 0.00258 -0.00357 53 1D-1 -0.00381 -0.00578 0.00430 -0.00638 0.00474 54 1D+2 0.00293 -0.01171 -0.00242 0.00998 0.00393 55 1D-2 -0.00062 0.00757 -0.00102 -0.00607 0.00179 56 18 H 1S -0.12193 0.20297 0.08704 -0.00998 0.20651 57 19 H 1S 0.16671 0.11900 0.18435 0.08556 -0.14790 11 12 13 14 15 O O O O O Eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58670 -0.54654 1 1 C 1S 0.02568 -0.00261 0.16630 -0.06195 0.01403 2 1PX -0.13845 0.17873 -0.07019 -0.10983 0.13507 3 1PY 0.20487 0.20119 0.15766 0.16876 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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 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.843403 Mulliken charges: 1 1 C -0.005671 2 C -0.345797 3 C 0.069563 4 C -0.021848 5 C 0.122740 6 C -0.339772 7 H 0.161015 8 H 0.136607 9 H 0.167763 10 C -0.358010 11 C -0.319874 12 H 0.143175 13 H 0.166724 14 H 0.161127 15 O -0.612417 16 O -0.610827 17 S 1.169950 18 H 0.158951 19 H 0.156597 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.130936 2 C -0.178033 3 C 0.069563 4 C -0.021848 5 C 0.265915 6 C -0.173048 10 C -0.038043 11 C -0.002150 15 O -0.612417 16 O -0.610827 17 S 1.169950 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6160 Y= 1.0776 Z= 1.4843 Tot= 1.9349 N-N= 3.495553417768D+02 E-N=-6.274445145918D+02 KE=-3.453928953119D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168410 -0.927402 2 O -1.107197 -1.027390 3 O -1.071308 -0.931027 4 O -1.014352 -1.021956 5 O -0.990058 -1.003304 6 O -0.899025 -0.909159 7 O -0.848099 -0.862475 8 O -0.772123 -0.773505 9 O -0.748550 -0.638210 10 O -0.716586 -0.719274 11 O -0.633577 -0.629358 12 O -0.607322 -0.580559 13 O -0.601202 -0.604273 14 O -0.586705 -0.497766 15 O -0.546543 -0.405673 16 O -0.539330 -0.464974 17 O -0.525065 -0.511761 18 O -0.518667 -0.434570 19 O -0.510342 -0.528877 20 O -0.490993 -0.485150 21 O -0.471884 -0.380359 22 O -0.454004 -0.435139 23 O -0.443487 -0.394761 24 O -0.433309 -0.382304 25 O -0.426183 -0.355275 26 O -0.402674 -0.386098 27 O -0.369117 -0.361202 28 O -0.350108 -0.281336 29 O -0.307683 -0.336509 30 V -0.030768 -0.281994 31 V -0.015048 -0.177746 32 V 0.022353 -0.140849 33 V 0.028395 -0.244981 34 V 0.044692 -0.247388 35 V 0.084178 -0.212013 36 V 0.101585 -0.068017 37 V 0.133936 -0.221185 38 V 0.138734 -0.224531 39 V 0.152073 -0.239697 40 V 0.166334 -0.180797 41 V 0.173051 -0.214222 42 V 0.188410 -0.249073 43 V 0.195936 -0.212917 44 V 0.208029 -0.210095 45 V 0.209867 -0.233987 46 V 0.211691 -0.217190 47 V 0.214689 -0.225427 48 V 0.219738 -0.241873 49 V 0.222779 -0.243508 50 V 0.227004 -0.244667 51 V 0.228415 -0.232246 52 V 0.238943 -0.253143 53 V 0.275043 -0.067953 54 V 0.285028 -0.126672 55 V 0.290427 -0.107165 56 V 0.297709 -0.108781 57 V 0.326591 -0.045362 Total kinetic energy from orbitals=-3.453928953119D+01 1|1| IMPERIAL COLLEGE-CHWS-275|FTS|RPM6|ZDO|C8H8O2S1|TW2115|16-Nov-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine pop=full gfprint||Title Card Required||0,1|C,-0.1726998005 ,1.2987756807,1.5784787397|C,-0.2712758459,-0.0795884773,1.4565866817| C,0.7498795235,-0.820472575,0.6839365734|C,1.4177313964,-0.0429416806, -0.3933337834|C,0.9473912183,1.3602152998,-0.545485128|C,0.4621200285, 2.0462460673,0.5653532427|H,0.5617516547,-2.6621699899,1.7465621266|H, -0.6846951753,1.8208669028,2.3873686175|H,-0.8401620711,-0.6593098184, 2.1841552766|C,1.0491136513,-2.097356554,0.9655754143|C,2.3866410427,- 0.5290726004,-1.181017443|H,1.2558490564,1.8953562013,-1.4456623597|H, 0.4339694294,3.1301729275,0.5831871091|H,2.7736403171,-1.5355320722,-1 .0970785937|O,-1.9337560728,-1.4499417721,-0.6225542933|O,-0.770377168 1,0.8365477985,-1.2187155862|S,-1.624471473,-0.0702124663,-0.435322704 2|H,1.7928133563,-2.6698836006,0.4320370204|H,2.8602779321,0.042745728 6,-1.9661529105||Version=EM64W-G09RevD.01|State=1-A|HF=0.0095354|RMSD= 6.110e-009|RMSF=1.355e-006|Dipole=0.2571422,0.4187062,0.5814413|PG=C01 [X(C8H8O2S1)]||@ WHAT WE HAVE LEARNED IS LIKE A HANDFUL OF EARTH; WHAT WE HAVE YET TO LEARN IS LIKE THE WHOLE WORLD. -- AVVAYIAR Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 12:17:37 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 wrong diene\ts to berny.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.1726998005,1.2987756807,1.5784787397 C,0,-0.2712758459,-0.0795884773,1.4565866817 C,0,0.7498795235,-0.820472575,0.6839365734 C,0,1.4177313964,-0.0429416806,-0.3933337834 C,0,0.9473912183,1.3602152998,-0.545485128 C,0,0.4621200285,2.0462460673,0.5653532427 H,0,0.5617516547,-2.6621699899,1.7465621266 H,0,-0.6846951753,1.8208669028,2.3873686175 H,0,-0.8401620711,-0.6593098184,2.1841552766 C,0,1.0491136513,-2.097356554,0.9655754143 C,0,2.3866410427,-0.5290726004,-1.181017443 H,0,1.2558490564,1.8953562013,-1.4456623597 H,0,0.4339694294,3.1301729275,0.5831871091 H,0,2.7736403171,-1.5355320722,-1.0970785937 O,0,-1.9337560728,-1.4499417721,-0.6225542933 O,0,-0.7703771681,0.8365477985,-1.2187155862 S,0,-1.624471473,-0.0702124663,-0.4353227042 H,0,1.7928133563,-2.6698836006,0.4320370204 H,0,2.8602779321,0.0427457286,-1.9661529105 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3873 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.41 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0904 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4794 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0904 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.487 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3414 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4877 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.34 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3929 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0917 calculate D2E/DX2 analytically ! ! R12 R(5,16) 1.9179 calculate D2E/DX2 analytically ! ! R13 R(6,13) 1.0844 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.08 calculate D2E/DX2 analytically ! ! R15 R(10,18) 1.0796 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0816 calculate D2E/DX2 analytically ! ! R17 R(11,19) 1.0806 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.4263 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.4715 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.708 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.5005 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 119.3793 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.6322 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 120.4428 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.2526 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 115.2468 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 121.4021 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 123.3446 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 115.1685 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 124.1198 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.7077 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.5463 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.2152 calculate D2E/DX2 analytically ! ! A15 A(4,5,16) 93.5281 calculate D2E/DX2 analytically ! ! A16 A(6,5,12) 120.9709 calculate D2E/DX2 analytically ! ! A17 A(6,5,16) 95.8768 calculate D2E/DX2 analytically ! ! A18 A(12,5,16) 95.5932 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 117.9559 calculate D2E/DX2 analytically ! ! A20 A(1,6,13) 120.4219 calculate D2E/DX2 analytically ! ! A21 A(5,6,13) 120.9612 calculate D2E/DX2 analytically ! ! A22 A(3,10,7) 123.2968 calculate D2E/DX2 analytically ! ! A23 A(3,10,18) 123.6917 calculate D2E/DX2 analytically ! ! A24 A(7,10,18) 113.0091 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 123.4153 calculate D2E/DX2 analytically ! ! A26 A(4,11,19) 123.5075 calculate D2E/DX2 analytically ! ! A27 A(14,11,19) 113.0771 calculate D2E/DX2 analytically ! ! A28 A(5,16,17) 120.0816 calculate D2E/DX2 analytically ! ! A29 A(15,17,16) 130.6965 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 28.1649 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -174.2335 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -159.2494 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -1.6477 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.2795 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 172.051 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -171.3897 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.6183 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -27.2894 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 151.8099 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 174.1978 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -6.7029 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.7387 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 178.5377 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -179.8184 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.542 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 1.1377 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,18) -179.4546 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -179.8375 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,18) -0.4298 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 29.3305 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -167.5981 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,16) -69.4627 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,6) -149.9728 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,12) 13.0986 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,16) 111.2341 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -0.3504 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,19) 179.5285 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,14) 178.8878 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,19) -1.2332 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -30.4701 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 158.8106 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 167.1077 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -3.6115 calculate D2E/DX2 analytically ! ! D35 D(16,5,6,1) 66.968 calculate D2E/DX2 analytically ! ! D36 D(16,5,6,13) -103.7512 calculate D2E/DX2 analytically ! ! D37 D(4,5,16,17) 55.9982 calculate D2E/DX2 analytically ! ! D38 D(6,5,16,17) -64.2017 calculate D2E/DX2 analytically ! ! D39 D(12,5,16,17) 173.8012 calculate D2E/DX2 analytically ! ! D40 D(5,16,17,15) -105.7063 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.172700 1.298776 1.578479 2 6 0 -0.271276 -0.079588 1.456587 3 6 0 0.749880 -0.820473 0.683937 4 6 0 1.417731 -0.042942 -0.393334 5 6 0 0.947391 1.360215 -0.545485 6 6 0 0.462120 2.046246 0.565353 7 1 0 0.561752 -2.662170 1.746562 8 1 0 -0.684695 1.820867 2.387369 9 1 0 -0.840162 -0.659310 2.184155 10 6 0 1.049114 -2.097357 0.965575 11 6 0 2.386641 -0.529073 -1.181017 12 1 0 1.255849 1.895356 -1.445662 13 1 0 0.433969 3.130173 0.583187 14 1 0 2.773640 -1.535532 -1.097079 15 8 0 -1.933756 -1.449942 -0.622554 16 8 0 -0.770377 0.836548 -1.218716 17 16 0 -1.624471 -0.070212 -0.435323 18 1 0 1.792813 -2.669884 0.432037 19 1 0 2.860278 0.042746 -1.966153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387250 0.000000 3 C 2.478421 1.479411 0.000000 4 C 2.866657 2.505253 1.486974 0.000000 5 C 2.401999 2.750723 2.511153 1.487689 0.000000 6 C 1.410011 2.418954 2.883564 2.489373 1.392870 7 H 4.031967 2.729056 2.134576 3.488870 4.645620 8 H 1.090423 2.156154 3.454904 3.953010 3.387851 9 H 2.155562 1.090442 2.192000 3.481586 3.837286 10 C 3.660901 2.460876 1.341378 2.490609 3.774713 11 C 4.184026 3.771407 2.498391 1.339983 2.458607 12 H 3.397365 3.828259 3.488112 2.211470 1.091715 13 H 2.170868 3.400407 3.964536 3.462663 2.161077 14 H 4.885983 4.232315 2.789074 2.135784 3.467678 15 O 3.937171 2.994083 3.050418 3.642068 4.025411 16 O 2.897442 2.871524 2.945672 2.498515 1.917862 17 S 2.834990 2.326058 2.730050 3.042615 2.944951 18 H 4.574694 3.466958 2.138103 2.778983 4.232255 19 H 4.831250 4.640769 3.495984 2.135894 2.722712 6 7 8 9 10 6 C 0.000000 7 H 4.855344 0.000000 8 H 2.164653 4.697008 0.000000 9 H 3.411230 2.483606 2.493340 0.000000 10 C 4.204067 1.080035 4.514428 2.668760 0.000000 11 C 3.658669 4.055989 5.262005 4.664076 2.975963 12 H 2.167246 5.607416 4.296904 4.908682 4.668893 13 H 1.084439 5.909400 2.494146 4.306587 5.277470 14 H 4.575581 3.774660 5.947005 4.959217 2.746667 15 O 4.401667 3.648256 4.617140 3.114268 3.440758 16 O 2.483006 4.775821 3.738993 3.717794 4.085275 17 S 3.136019 4.032175 3.525188 2.797113 3.635916 18 H 4.902081 1.800985 5.488917 3.747651 1.079602 19 H 4.021654 5.136540 5.889117 5.604569 4.056524 11 12 13 14 15 11 C 0.000000 12 H 2.688230 0.000000 13 H 4.507263 2.513263 0.000000 14 H 1.081561 3.767784 5.483261 0.000000 15 O 4.452607 4.694902 5.295034 4.732027 0.000000 16 O 3.439928 2.297427 3.155633 4.266335 2.633798 17 S 4.105562 3.630495 3.939163 4.682784 1.426312 18 H 2.745478 4.965431 5.959023 2.141721 4.060510 19 H 1.080623 2.505448 4.681700 1.803817 5.197705 16 17 18 19 16 O 0.000000 17 S 1.471528 0.000000 18 H 4.646503 4.380461 0.000000 19 H 3.790836 4.740166 3.774805 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.216979 1.282836 1.585618 2 6 0 -0.270186 -0.097386 1.456705 3 6 0 0.775929 -0.800567 0.682214 4 6 0 1.419724 0.003803 -0.389983 5 6 0 0.903956 1.391564 -0.536006 6 6 0 0.394682 2.055759 0.577355 7 1 0 0.646456 -2.652748 1.735341 8 1 0 -0.747105 1.783824 2.396172 9 1 0 -0.820975 -0.699060 2.180365 10 6 0 1.116339 -2.068373 0.958043 11 6 0 2.405308 -0.446398 -1.178335 12 1 0 1.196196 1.941027 -1.432960 13 1 0 0.331038 3.138081 0.600522 14 1 0 2.824906 -1.440063 -1.098703 15 8 0 -1.883535 -1.510948 -0.632190 16 8 0 -0.794654 0.815353 -1.214904 17 16 0 -1.619883 -0.122795 -0.437555 18 1 0 1.879248 -2.613570 0.423001 19 1 0 2.861251 0.144549 -1.959772 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954613 1.1016673 0.9364651 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.410030990223 2.424209363677 2.996382909840 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 -0.510578411573 -0.184032467751 2.752773082296 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 1.466292737243 -1.512851887080 1.289198364295 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 2.682890103361 0.007187405893 -0.736961489641 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 1.708228332439 2.629674827201 -1.012904005885 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 0.745840545316 3.884822166633 1.091043662772 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 1.221624971258 -5.012967227808 3.279319487987 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 -1.411823947366 3.370938990314 4.528109457282 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 -1.551418501207 -1.321031672702 4.120293070228 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 2.109575756008 -3.908658832668 1.810439486682 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 4.545372523735 -0.843570336753 -2.226730888953 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 2.260482797705 3.668008959475 -2.707902235706 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 0.625570516299 5.930114119610 1.134822405179 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 5.338299250043 -2.721325380489 -2.076248284034 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 O15 Shell 15 SP 6 bf 39 - 42 -3.559365615855 -2.855278122961 -1.194666869569 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 O16 Shell 16 SP 6 bf 43 - 46 -1.501677755085 1.540793322531 -2.295835551169 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 S17 Shell 17 SPD 6 bf 47 - 55 -3.061135996098 -0.232048028449 -0.826859068328 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 H18 Shell 18 S 6 bf 56 - 56 3.551264226562 -4.938931121385 0.799355323746 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 5.406980013957 0.273158756704 -3.703431493966 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5553417768 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\tw2115\transition\day 3\excercise 3 wrong diene\ts to berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953540194899E-02 A.U. after 2 cycles NFock= 1 Conv=0.73D-09 -V/T= 1.0003 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=3.00D-01 Max=3.33D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=9.18D-02 Max=9.82D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.44D-02 Max=2.81D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.77D-03 Max=6.29D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=2.14D-03 Max=1.99D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=6.02D-04 Max=4.57D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.71D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.71D-05 Max=4.49D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.23D-05 Max=1.19D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 50 RMS=3.18D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=7.24D-07 Max=6.44D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.21D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.78D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=6.26D-09 Max=4.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.38 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 -- -1.16841 -1.10720 -1.07131 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84810 -0.77212 -0.74855 -0.71659 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58670 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52506 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45400 -0.44349 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40267 -0.36912 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02235 0.02839 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10159 0.13394 0.13873 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17305 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22700 0.22841 0.23894 0.27504 0.28503 Alpha virt. eigenvalues -- 0.29043 0.29771 0.32659 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16841 -1.10720 -1.07131 -1.01435 -0.99006 1 1 C 1S 0.09749 -0.28305 -0.16292 0.39602 -0.11294 2 1PX 0.00428 -0.03995 -0.03123 0.01927 0.03165 3 1PY -0.03262 0.04338 0.03445 0.00731 0.12226 4 1PZ -0.03771 0.08730 0.03376 -0.06431 -0.04833 5 2 C 1S 0.13613 -0.25193 -0.18784 0.16744 -0.33901 6 1PX 0.00151 -0.06306 -0.05363 -0.03936 -0.04867 7 1PY 0.01138 -0.07123 -0.01115 0.16974 0.05828 8 1PZ -0.05514 0.04925 0.02276 0.03357 0.00312 9 3 C 1S 0.12208 -0.26233 -0.25375 -0.26369 -0.35630 10 1PX -0.03358 0.00492 -0.00988 -0.11114 0.06796 11 1PY 0.03009 -0.07158 -0.01764 0.11336 0.12598 12 1PZ -0.01255 0.01808 0.00649 0.07667 -0.13454 13 4 C 1S 0.09644 -0.29672 -0.24430 -0.34324 0.25808 14 1PX -0.03862 0.04825 -0.00091 -0.09984 0.08181 15 1PY 0.00441 -0.03580 0.00904 0.13129 0.13768 16 1PZ 0.01846 -0.03499 -0.02842 0.05445 -0.14814 17 5 C 1S 0.08535 -0.30690 -0.16303 0.07352 0.37937 18 1PX -0.02478 0.03350 -0.03790 -0.08469 0.03942 19 1PY -0.03189 0.05140 0.02828 0.11766 -0.01502 20 1PZ 0.02667 -0.07936 -0.05411 0.10504 0.00061 21 6 C 1S 0.07804 -0.28542 -0.14943 0.33856 0.18681 22 1PX -0.00906 0.00759 -0.01283 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0.05226 0.00176 43 16 O 1S -0.05034 0.05064 0.13596 -0.46264 -0.15589 44 1PX -0.06764 -0.08123 0.09721 -0.18363 -0.01979 45 1PY -0.04201 0.00062 0.08558 -0.16087 -0.08155 46 1PZ -0.00739 -0.02127 -0.03069 0.16085 0.04601 47 17 S 1S 0.04863 -0.00909 -0.07791 0.48627 0.16512 48 1PX 0.00663 -0.04608 -0.00324 0.00173 -0.02102 49 1PY 0.02471 0.02005 -0.01871 0.05945 0.01557 50 1PZ 0.02892 -0.06763 0.04456 0.06962 -0.00787 51 1D 0 0.00809 -0.00215 0.00032 0.00771 0.00094 52 1D+1 0.00058 -0.00780 0.00486 0.00258 -0.00357 53 1D-1 -0.00381 -0.00578 0.00430 -0.00638 0.00474 54 1D+2 0.00293 -0.01171 -0.00242 0.00998 0.00393 55 1D-2 -0.00062 0.00757 -0.00102 -0.00607 0.00179 56 18 H 1S -0.12193 0.20297 0.08704 -0.00998 0.20651 57 19 H 1S 0.16671 0.11900 0.18435 0.08556 -0.14790 11 12 13 14 15 O O O O O Eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58670 -0.54654 1 1 C 1S 0.02568 -0.00261 0.16630 -0.06195 0.01403 2 1PX -0.13845 0.17873 -0.07019 -0.10983 0.13507 3 1PY 0.20487 0.20119 0.15766 0.16876 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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 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.843403 Mulliken charges: 1 1 C -0.005671 2 C -0.345797 3 C 0.069563 4 C -0.021848 5 C 0.122740 6 C -0.339772 7 H 0.161015 8 H 0.136607 9 H 0.167763 10 C -0.358010 11 C -0.319874 12 H 0.143175 13 H 0.166724 14 H 0.161127 15 O -0.612417 16 O -0.610827 17 S 1.169950 18 H 0.158951 19 H 0.156597 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.130936 2 C -0.178033 3 C 0.069563 4 C -0.021848 5 C 0.265915 6 C -0.173048 10 C -0.038043 11 C -0.002150 15 O -0.612417 16 O -0.610827 17 S 1.169950 APT charges: 1 1 C 0.316009 2 C -0.604791 3 C 0.124518 4 C -0.021284 5 C 0.317495 6 C -0.749225 7 H 0.213618 8 H 0.156111 9 H 0.180116 10 C -0.441874 11 C -0.384213 12 H 0.142620 13 H 0.217131 14 H 0.162700 15 O -0.678064 16 O -0.518502 17 S 1.197285 18 H 0.158399 19 H 0.211954 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.472121 2 C -0.424674 3 C 0.124518 4 C -0.021284 5 C 0.460115 6 C -0.532094 10 C -0.069857 11 C -0.009560 15 O -0.678064 16 O -0.518502 17 S 1.197285 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6160 Y= 1.0776 Z= 1.4843 Tot= 1.9349 N-N= 3.495553417768D+02 E-N=-6.274445146037D+02 KE=-3.453928953197D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168410 -0.927402 2 O -1.107197 -1.027390 3 O -1.071308 -0.931027 4 O -1.014352 -1.021956 5 O -0.990058 -1.003304 6 O -0.899025 -0.909159 7 O -0.848099 -0.862475 8 O -0.772123 -0.773505 9 O -0.748550 -0.638210 10 O -0.716586 -0.719274 11 O -0.633577 -0.629358 12 O -0.607322 -0.580559 13 O -0.601202 -0.604273 14 O -0.586705 -0.497766 15 O -0.546543 -0.405673 16 O -0.539330 -0.464974 17 O -0.525065 -0.511761 18 O -0.518667 -0.434570 19 O -0.510342 -0.528877 20 O -0.490993 -0.485150 21 O -0.471884 -0.380359 22 O -0.454004 -0.435139 23 O -0.443487 -0.394761 24 O -0.433309 -0.382304 25 O -0.426183 -0.355275 26 O -0.402674 -0.386098 27 O -0.369117 -0.361202 28 O -0.350108 -0.281336 29 O -0.307683 -0.336509 30 V -0.030768 -0.281994 31 V -0.015048 -0.177746 32 V 0.022353 -0.140849 33 V 0.028395 -0.244981 34 V 0.044692 -0.247388 35 V 0.084178 -0.212013 36 V 0.101585 -0.068017 37 V 0.133936 -0.221185 38 V 0.138734 -0.224531 39 V 0.152073 -0.239697 40 V 0.166334 -0.180797 41 V 0.173051 -0.214222 42 V 0.188410 -0.249073 43 V 0.195936 -0.212917 44 V 0.208029 -0.210095 45 V 0.209867 -0.233987 46 V 0.211691 -0.217190 47 V 0.214689 -0.225427 48 V 0.219738 -0.241873 49 V 0.222779 -0.243508 50 V 0.227004 -0.244667 51 V 0.228415 -0.232246 52 V 0.238943 -0.253143 53 V 0.275043 -0.067953 54 V 0.285028 -0.126672 55 V 0.290427 -0.107165 56 V 0.297709 -0.108781 57 V 0.326591 -0.045362 Total kinetic energy from orbitals=-3.453928953197D+01 Exact polarizability: 93.851 11.209 130.083 -19.079 -6.224 92.208 Approx polarizability: 69.752 17.919 123.299 -17.781 -5.508 75.220 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 --- -482.8269 -1.3216 -1.0341 -0.0418 0.0668 0.4953 Low frequencies --- 2.0336 53.3885 97.6073 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 31.9070134 14.0306125 46.6127589 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 -- -482.8269 53.3885 97.6073 Red. masses -- 9.3137 4.0846 6.4756 Frc consts -- 1.2792 0.0069 0.0363 IR Inten -- 36.8291 0.2384 1.9948 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.07 0.05 -0.04 -0.01 0.03 -0.07 -0.11 -0.02 2 6 0.24 0.05 0.29 -0.05 -0.01 0.01 -0.02 -0.11 -0.07 3 6 0.01 0.02 0.00 0.01 0.01 0.07 0.11 -0.02 0.01 4 6 0.02 0.04 0.02 -0.07 -0.04 -0.02 0.06 0.00 0.00 5 6 0.45 0.19 0.24 0.02 0.00 0.06 0.02 -0.01 0.03 6 6 0.07 0.02 -0.07 0.02 -0.01 0.07 -0.05 -0.06 0.03 7 1 0.01 0.01 0.00 0.21 0.12 0.28 0.38 0.05 0.17 8 1 -0.22 0.06 -0.16 -0.07 -0.02 0.01 -0.13 -0.16 -0.03 9 1 0.11 -0.02 0.13 -0.08 -0.02 -0.03 -0.04 -0.16 -0.13 10 6 -0.01 0.00 -0.02 0.15 0.08 0.21 0.32 0.06 0.14 11 6 -0.02 -0.02 -0.01 -0.25 -0.14 -0.19 0.07 0.05 -0.02 12 1 0.31 0.08 0.14 0.06 0.03 0.08 0.03 0.03 0.06 13 1 -0.28 0.01 -0.07 0.07 -0.01 0.10 -0.07 -0.07 0.07 14 1 -0.11 -0.06 -0.09 -0.35 -0.19 -0.28 0.10 0.06 -0.04 15 8 -0.04 -0.01 0.01 0.13 0.00 -0.14 -0.41 0.12 0.07 16 8 -0.36 -0.13 -0.14 0.00 0.09 0.02 0.10 -0.09 -0.08 17 16 -0.07 -0.02 -0.13 0.02 0.01 -0.04 -0.03 0.06 -0.05 18 1 -0.05 -0.01 -0.06 0.21 0.10 0.28 0.45 0.16 0.24 19 1 0.03 0.00 0.03 -0.32 -0.17 -0.25 0.04 0.07 -0.01 4 5 6 A A A Frequencies -- 146.6772 181.2396 222.1803 Red. masses -- 6.8148 10.3120 5.5519 Frc consts -- 0.0864 0.1996 0.1615 IR Inten -- 5.2150 0.3190 14.9245 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.01 -0.04 -0.12 -0.16 -0.09 0.03 -0.02 0.09 2 6 0.06 -0.01 0.00 -0.11 -0.14 -0.15 0.22 -0.03 0.28 3 6 0.04 -0.04 0.01 -0.02 -0.10 -0.08 0.06 -0.05 0.12 4 6 0.01 -0.07 -0.03 0.01 -0.07 -0.04 -0.08 -0.05 0.04 5 6 -0.04 -0.09 -0.12 0.04 -0.06 0.00 -0.22 -0.10 -0.07 6 6 0.08 -0.05 -0.10 -0.03 -0.12 -0.01 -0.22 -0.05 -0.09 7 1 0.21 0.07 0.21 0.11 -0.05 0.02 0.15 -0.11 0.04 8 1 0.18 0.04 -0.03 -0.20 -0.18 -0.12 0.07 0.00 0.10 9 1 0.07 0.03 0.04 -0.18 -0.20 -0.24 0.30 -0.02 0.34 10 6 0.14 0.02 0.13 0.12 -0.04 0.03 0.03 -0.10 -0.01 11 6 0.20 0.00 0.17 0.11 -0.03 0.06 -0.06 0.00 0.04 12 1 -0.12 -0.16 -0.19 0.07 -0.04 0.02 -0.19 -0.12 -0.08 13 1 0.10 -0.04 -0.13 -0.04 -0.12 0.03 -0.38 -0.06 -0.21 14 1 0.32 0.06 0.32 0.13 -0.02 0.09 0.07 0.06 0.13 15 8 0.00 0.03 -0.33 0.39 0.03 0.39 0.05 0.11 -0.04 16 8 -0.25 0.14 0.13 -0.14 0.14 -0.12 0.04 0.03 -0.16 17 16 -0.14 0.01 0.08 -0.14 0.21 -0.03 0.05 0.10 -0.05 18 1 0.16 0.01 0.17 0.23 0.02 0.13 -0.11 -0.12 -0.20 19 1 0.24 -0.01 0.18 0.18 0.00 0.12 -0.17 -0.02 -0.03 7 8 9 A A A Frequencies -- 252.8185 296.5704 327.8711 Red. masses -- 4.6261 11.4273 3.0704 Frc consts -- 0.1742 0.5922 0.1945 IR Inten -- 13.9021 40.5870 16.2745 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.00 0.16 -0.13 -0.01 -0.11 0.02 0.04 0.03 2 6 -0.02 0.02 0.03 0.03 -0.02 0.01 -0.01 0.03 0.04 3 6 -0.10 -0.01 -0.03 0.02 -0.02 0.01 -0.02 0.06 0.02 4 6 -0.13 -0.01 -0.05 -0.03 -0.01 -0.02 -0.01 0.05 0.02 5 6 -0.13 0.00 -0.03 -0.01 0.00 -0.05 -0.03 0.03 -0.01 6 6 0.18 -0.01 0.12 -0.07 0.00 -0.07 0.02 0.03 0.03 7 1 0.07 0.11 0.20 0.10 -0.06 -0.04 0.32 -0.15 -0.26 8 1 0.47 0.01 0.30 -0.29 -0.01 -0.22 0.05 0.05 0.04 9 1 -0.10 0.04 -0.03 0.02 -0.02 0.00 0.00 0.03 0.04 10 6 0.00 0.04 0.10 0.04 -0.03 -0.06 0.16 0.06 -0.19 11 6 0.00 0.11 0.05 0.00 -0.15 0.10 -0.04 -0.19 0.12 12 1 -0.21 0.01 -0.05 0.11 0.00 -0.01 -0.04 0.03 -0.02 13 1 0.38 -0.01 0.24 -0.13 0.00 -0.10 0.06 0.03 0.04 14 1 0.11 0.16 0.08 -0.05 -0.16 0.27 -0.21 -0.25 0.31 15 8 -0.02 -0.07 0.10 -0.20 -0.04 0.21 0.02 -0.03 0.01 16 8 -0.04 0.03 -0.08 -0.21 0.50 0.21 0.08 -0.03 0.07 17 16 -0.01 -0.05 -0.17 0.27 -0.12 -0.13 -0.09 0.00 -0.06 18 1 -0.01 0.02 0.12 0.01 -0.01 -0.12 0.20 0.27 -0.37 19 1 0.02 0.18 0.11 0.11 -0.27 0.07 0.10 -0.40 0.06 10 11 12 A A A Frequencies -- 335.0019 401.4633 427.4566 Red. masses -- 7.2781 2.5835 3.0201 Frc consts -- 0.4812 0.2453 0.3251 IR Inten -- 72.0729 0.0324 2.6784 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 -0.06 -0.08 0.06 -0.12 0.06 0.00 0.01 2 6 0.15 0.03 0.06 -0.04 0.03 0.05 -0.05 0.00 -0.10 3 6 0.16 0.00 0.11 -0.06 -0.07 0.11 0.17 0.04 0.16 4 6 0.15 -0.04 0.07 -0.11 -0.08 0.06 0.14 0.07 0.18 5 6 -0.01 -0.09 0.01 0.02 -0.06 0.00 -0.05 -0.02 -0.01 6 6 0.01 0.02 -0.03 0.16 0.02 0.00 0.05 0.01 0.03 7 1 -0.24 -0.02 0.02 0.32 -0.24 -0.07 -0.36 -0.24 -0.39 8 1 -0.19 0.05 -0.16 -0.27 0.14 -0.28 0.11 -0.02 0.05 9 1 0.15 0.05 0.07 -0.09 0.11 0.07 -0.17 0.00 -0.19 10 6 -0.08 -0.08 0.06 0.10 -0.07 -0.07 -0.01 -0.05 -0.04 11 6 0.03 0.11 -0.16 -0.06 0.13 0.02 -0.06 -0.02 -0.01 12 1 0.01 -0.11 -0.01 0.07 -0.12 -0.03 -0.16 -0.08 -0.08 13 1 0.00 0.02 -0.12 0.40 0.03 0.05 0.10 0.02 0.05 14 1 0.21 0.19 -0.31 0.15 0.21 -0.11 0.09 0.05 0.14 15 8 0.01 -0.08 0.07 0.00 0.01 -0.01 -0.02 -0.01 0.00 16 8 0.16 0.08 0.30 -0.01 -0.01 -0.02 -0.12 0.02 -0.12 17 16 -0.21 -0.01 -0.19 0.02 0.00 0.02 0.00 -0.01 0.00 18 1 -0.17 -0.21 0.08 0.07 0.10 -0.30 0.17 0.05 0.12 19 1 -0.26 0.23 -0.25 -0.21 0.30 0.05 -0.38 -0.19 -0.32 13 14 15 A A A Frequencies -- 455.3179 490.9777 550.0949 Red. masses -- 2.7441 3.6162 3.3716 Frc consts -- 0.3352 0.5136 0.6011 IR Inten -- 7.1845 3.2484 3.2682 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.01 -0.02 0.00 -0.05 -0.15 -0.04 0.17 0.09 2 6 -0.05 0.00 -0.08 0.16 -0.06 -0.09 0.06 0.14 -0.14 3 6 -0.09 -0.13 -0.01 0.12 -0.11 -0.04 0.06 -0.06 -0.01 4 6 -0.02 0.00 0.13 -0.12 0.12 -0.01 0.07 -0.10 -0.01 5 6 0.08 0.04 0.03 -0.07 0.17 -0.01 -0.08 -0.10 0.17 6 6 -0.11 0.10 -0.12 0.06 0.17 0.05 -0.06 0.12 0.10 7 1 0.04 -0.21 -0.10 -0.04 0.09 0.24 0.34 0.04 0.24 8 1 0.42 -0.03 0.17 -0.21 -0.17 -0.21 -0.08 0.03 0.13 9 1 -0.08 0.10 -0.02 0.16 -0.03 -0.05 0.02 0.13 -0.17 10 6 0.07 -0.09 0.01 -0.01 -0.14 0.08 0.05 -0.07 -0.02 11 6 -0.08 0.06 0.03 -0.10 -0.01 0.12 0.07 -0.06 -0.04 12 1 0.16 -0.07 -0.01 -0.09 0.14 -0.03 -0.10 -0.10 0.16 13 1 -0.42 0.08 -0.26 0.19 0.16 0.26 0.00 0.13 -0.07 14 1 -0.22 -0.02 -0.24 -0.23 -0.06 0.32 -0.15 -0.18 -0.31 15 8 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.02 0.00 16 8 0.02 0.01 0.05 0.03 -0.03 -0.01 -0.06 0.02 -0.08 17 16 0.00 0.00 -0.01 -0.02 0.00 0.01 -0.01 -0.01 0.00 18 1 0.26 0.07 0.12 -0.18 -0.39 0.10 -0.23 -0.20 -0.29 19 1 0.01 0.21 0.20 0.06 -0.19 0.08 0.31 0.09 0.21 16 17 18 A A A Frequencies -- 596.8177 603.7331 720.9593 Red. masses -- 1.1845 1.4057 3.5493 Frc consts -- 0.2486 0.3019 1.0870 IR Inten -- 5.4537 5.3317 5.5902 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.01 -0.01 0.05 0.03 0.02 0.02 0.07 2 6 -0.06 -0.02 -0.04 0.03 0.05 -0.03 -0.02 0.03 -0.07 3 6 0.02 0.02 0.04 -0.04 -0.05 -0.06 0.22 0.08 0.20 4 6 0.00 0.01 0.01 -0.05 -0.06 -0.07 -0.24 -0.09 -0.20 5 6 0.05 0.02 0.00 0.02 0.00 0.07 0.07 0.03 -0.02 6 6 -0.02 -0.02 -0.02 -0.04 0.05 0.02 -0.04 -0.05 -0.02 7 1 0.39 0.18 0.36 -0.12 -0.09 -0.13 -0.30 -0.17 -0.30 8 1 0.11 -0.02 0.05 0.01 0.00 0.07 0.06 0.02 0.09 9 1 -0.15 -0.03 -0.12 0.08 0.05 0.02 -0.27 -0.03 -0.31 10 6 -0.01 0.00 0.00 0.02 -0.02 0.00 -0.01 -0.03 -0.01 11 6 -0.01 0.01 0.01 0.02 -0.01 0.00 0.00 0.03 0.03 12 1 0.08 0.02 0.01 0.13 0.04 0.13 0.32 0.15 0.14 13 1 -0.13 -0.02 -0.04 -0.03 0.05 -0.02 -0.10 -0.05 -0.05 14 1 0.20 0.12 0.20 0.48 0.21 0.43 -0.06 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.01 0.01 -0.01 0.01 0.01 -0.02 0.03 17 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 18 1 -0.43 -0.19 -0.42 0.21 0.07 0.19 0.03 -0.02 0.03 19 1 -0.24 -0.09 -0.20 -0.37 -0.21 -0.38 0.30 0.16 0.31 19 20 21 A A A Frequencies -- 779.3127 823.6079 840.7433 Red. masses -- 1.4030 5.1095 2.8436 Frc consts -- 0.5020 2.0421 1.1843 IR Inten -- 112.2687 0.7732 1.6243 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.04 0.14 -0.15 -0.23 -0.04 0.03 0.01 2 6 0.00 -0.02 0.00 -0.09 -0.17 0.09 -0.12 0.01 0.11 3 6 0.01 0.02 0.01 0.00 0.12 0.12 -0.04 -0.10 0.09 4 6 0.01 0.00 0.02 -0.02 -0.14 -0.10 0.09 0.04 -0.10 5 6 0.03 0.00 -0.01 -0.08 -0.03 0.18 -0.01 0.15 -0.07 6 6 -0.06 -0.01 -0.02 0.00 0.30 0.04 -0.06 0.05 -0.02 7 1 0.00 0.02 0.01 -0.03 -0.04 -0.11 0.21 -0.39 -0.01 8 1 0.35 -0.04 0.23 0.13 -0.26 -0.14 0.22 0.12 0.13 9 1 0.37 0.03 0.33 0.05 -0.03 0.30 -0.28 0.10 0.06 10 6 0.00 0.01 0.00 -0.06 0.12 0.00 0.00 -0.15 0.07 11 6 0.00 0.00 0.01 0.10 -0.08 -0.06 0.12 -0.01 -0.12 12 1 0.49 0.12 0.21 -0.19 -0.15 0.06 -0.17 0.21 -0.08 13 1 0.44 0.01 0.22 -0.25 0.26 0.07 0.30 0.07 0.31 14 1 -0.03 -0.01 -0.05 0.27 0.00 -0.16 -0.01 -0.07 0.04 15 8 -0.02 -0.06 0.00 0.00 0.00 0.00 0.01 0.03 0.00 16 8 0.02 0.07 -0.08 0.00 0.01 -0.03 -0.03 -0.04 0.03 17 16 -0.03 -0.01 0.02 0.00 0.00 0.00 0.01 0.00 -0.01 18 1 -0.05 -0.02 -0.03 -0.07 0.26 -0.17 0.05 0.04 -0.09 19 1 -0.01 0.02 0.01 0.07 0.08 0.03 0.29 -0.25 -0.18 22 23 24 A A A Frequencies -- 856.1158 916.8074 947.1532 Red. masses -- 2.6354 1.4187 1.5576 Frc consts -- 1.1380 0.7026 0.8233 IR Inten -- 6.6263 2.7870 7.9029 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 0.04 -0.07 0.02 -0.03 0.02 0.00 -0.04 2 6 -0.03 0.00 0.05 -0.07 0.01 -0.06 -0.03 -0.02 0.05 3 6 -0.03 -0.04 0.03 0.03 0.00 0.03 0.00 0.00 -0.01 4 6 0.01 0.03 -0.05 -0.02 0.01 -0.02 0.00 0.04 0.00 5 6 0.02 0.06 -0.04 0.03 0.00 0.01 -0.03 -0.12 0.07 6 6 0.09 -0.02 0.07 0.08 -0.04 0.05 0.02 0.01 -0.02 7 1 0.06 -0.15 -0.02 0.01 -0.07 -0.02 -0.08 0.14 0.03 8 1 -0.38 0.10 -0.27 0.28 0.01 0.21 0.06 0.08 -0.06 9 1 -0.03 0.06 0.10 0.56 0.07 0.47 -0.18 0.02 -0.04 10 6 0.00 -0.05 0.03 0.01 -0.02 0.01 0.02 0.00 -0.03 11 6 0.03 0.01 -0.03 -0.01 0.03 -0.01 -0.01 0.13 -0.06 12 1 0.06 0.17 0.04 -0.26 -0.04 -0.10 0.29 -0.09 0.18 13 1 -0.68 -0.04 -0.28 -0.35 -0.05 -0.21 0.06 0.01 -0.19 14 1 -0.02 -0.01 0.08 -0.09 0.00 0.12 -0.42 -0.06 0.45 15 8 -0.04 -0.14 -0.01 0.01 0.04 0.01 0.00 0.01 0.00 16 8 0.10 0.14 -0.13 -0.02 -0.03 0.02 -0.01 -0.01 0.00 17 16 -0.05 -0.01 0.05 0.01 0.00 -0.02 0.00 0.00 0.00 18 1 0.05 0.04 -0.01 -0.05 -0.03 -0.06 -0.01 -0.14 0.09 19 1 0.09 -0.11 -0.08 0.09 -0.07 -0.01 0.36 -0.39 -0.17 25 26 27 A A A Frequencies -- 949.8975 980.5272 989.3810 Red. masses -- 1.5538 1.5750 1.5625 Frc consts -- 0.8260 0.8922 0.9011 IR Inten -- 4.4803 2.6652 47.8371 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 -0.01 -0.12 0.00 -0.07 -0.05 0.00 -0.05 2 6 -0.08 -0.01 0.10 0.11 0.00 0.03 0.03 0.00 0.02 3 6 0.03 -0.02 -0.02 -0.01 0.01 -0.01 -0.01 0.00 -0.01 4 6 -0.01 -0.01 -0.01 -0.02 0.00 0.00 0.03 0.01 0.01 5 6 0.01 0.03 0.00 0.04 -0.02 0.03 -0.12 0.01 -0.06 6 6 0.02 0.03 0.00 0.03 0.00 0.01 0.10 0.01 0.05 7 1 -0.30 0.45 0.08 0.11 -0.11 0.01 0.07 -0.02 0.03 8 1 0.23 0.15 0.10 0.52 -0.09 0.39 0.24 -0.01 0.14 9 1 -0.19 0.03 0.02 -0.31 -0.12 -0.39 -0.16 -0.01 -0.14 10 6 0.11 -0.03 -0.10 -0.04 0.01 0.02 -0.01 -0.01 0.00 11 6 0.01 -0.05 0.01 -0.02 0.02 0.00 0.02 -0.04 0.02 12 1 -0.16 -0.02 -0.09 -0.31 -0.15 -0.18 0.63 0.27 0.35 13 1 -0.06 0.03 -0.04 -0.05 0.00 -0.08 -0.39 -0.01 -0.15 14 1 0.15 0.02 -0.13 -0.03 0.02 0.11 0.07 -0.02 -0.20 15 8 0.00 -0.02 0.00 -0.01 -0.05 -0.01 0.01 0.05 0.00 16 8 0.01 0.02 -0.01 0.04 0.04 -0.03 -0.04 -0.04 0.02 17 16 0.00 0.00 0.01 -0.01 0.01 0.02 0.00 -0.01 -0.01 18 1 -0.05 -0.56 0.33 0.07 0.21 -0.04 0.03 0.05 0.00 19 1 -0.10 0.12 0.06 0.03 -0.03 0.00 -0.11 0.08 0.01 28 29 30 A A A Frequencies -- 1028.5600 1039.6143 1138.6220 Red. masses -- 1.3860 1.3606 1.5366 Frc consts -- 0.8639 0.8664 1.1737 IR Inten -- 34.0455 102.9241 7.8816 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 0.05 -0.02 -0.11 2 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.06 0.05 -0.04 3 6 0.04 0.02 0.04 -0.01 0.00 -0.01 -0.03 0.00 0.04 4 6 -0.02 -0.01 -0.02 -0.04 -0.02 -0.03 0.01 0.02 -0.01 5 6 0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 0.06 6 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.04 -0.12 0.02 7 1 0.44 0.22 0.43 -0.16 -0.07 -0.15 -0.06 0.09 0.01 8 1 -0.03 0.01 -0.02 0.02 0.00 0.01 0.11 0.05 -0.10 9 1 0.06 0.01 0.06 -0.03 -0.01 -0.03 -0.27 0.59 0.16 10 6 -0.11 -0.05 -0.11 0.04 0.02 0.04 0.01 0.01 -0.02 11 6 0.04 0.02 0.04 0.11 0.06 0.11 0.00 0.00 0.00 12 1 -0.04 -0.01 -0.02 -0.06 -0.01 -0.02 -0.33 0.47 0.25 13 1 0.02 0.00 0.01 0.01 0.00 -0.01 -0.08 -0.12 0.23 14 1 -0.16 -0.08 -0.14 -0.45 -0.22 -0.42 0.00 0.00 0.01 15 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 18 1 0.45 0.20 0.43 -0.15 -0.07 -0.15 0.00 -0.02 0.02 19 1 -0.14 -0.08 -0.14 -0.44 -0.23 -0.43 -0.02 0.03 0.01 31 32 33 A A A Frequencies -- 1146.1836 1168.0620 1182.6677 Red. masses -- 1.4810 9.6147 1.0942 Frc consts -- 1.1463 7.7289 0.9017 IR Inten -- 31.9846 180.9351 7.8219 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.01 0.00 0.03 0.03 0.00 0.00 -0.02 2 6 0.05 0.04 -0.03 -0.01 -0.05 0.04 -0.01 0.02 0.00 3 6 -0.06 0.00 0.06 0.01 0.00 -0.02 0.04 0.00 -0.04 4 6 0.00 -0.09 0.04 -0.01 0.04 -0.03 0.00 -0.03 0.01 5 6 0.02 0.04 -0.08 0.09 0.00 0.03 -0.02 0.00 0.03 6 6 0.00 0.02 0.03 -0.03 0.02 0.00 -0.01 -0.02 0.00 7 1 -0.11 0.18 0.02 0.00 -0.10 -0.06 0.03 -0.05 -0.01 8 1 -0.14 -0.44 0.20 -0.02 0.03 0.00 0.21 0.62 -0.26 9 1 -0.07 0.23 0.05 -0.02 -0.24 -0.15 0.09 -0.17 -0.09 10 6 0.03 0.03 -0.04 0.00 -0.01 0.03 -0.01 0.00 0.01 11 6 0.02 0.04 -0.04 -0.01 -0.01 0.02 0.00 0.01 0.00 12 1 0.20 -0.34 -0.24 -0.24 0.10 -0.03 0.07 -0.20 -0.07 13 1 -0.28 -0.01 0.47 0.31 0.05 -0.52 -0.28 -0.05 0.56 14 1 -0.07 -0.02 0.07 0.01 0.01 0.00 -0.03 0.00 0.03 15 8 0.01 0.04 0.01 0.10 0.49 0.07 0.00 0.02 0.00 16 8 0.00 0.01 -0.01 0.12 0.15 -0.13 0.01 0.01 -0.01 17 16 -0.01 -0.03 0.00 -0.12 -0.32 0.03 -0.01 -0.01 0.00 18 1 -0.01 -0.08 0.05 -0.03 0.00 -0.03 0.01 0.04 -0.03 19 1 0.15 -0.16 -0.08 -0.09 0.07 0.02 0.00 -0.01 0.00 34 35 36 A A A Frequencies -- 1243.9551 1305.8657 1328.8556 Red. masses -- 1.3948 1.3363 1.2509 Frc consts -- 1.2717 1.3426 1.3015 IR Inten -- 0.6713 15.7666 19.1419 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.01 -0.02 -0.04 0.02 -0.02 0.01 0.03 2 6 0.03 0.01 -0.02 0.05 -0.05 -0.05 -0.02 -0.03 0.02 3 6 -0.08 0.00 0.08 -0.03 -0.02 0.04 0.06 -0.03 -0.05 4 6 0.01 -0.11 0.06 -0.02 -0.04 0.04 0.02 -0.08 0.02 5 6 0.01 0.02 -0.04 -0.02 0.09 0.00 0.01 0.01 -0.04 6 6 0.00 0.02 -0.01 -0.02 -0.01 0.05 0.01 0.04 -0.01 7 1 -0.08 0.13 0.02 -0.24 0.31 0.09 -0.25 0.32 0.11 8 1 0.02 0.04 -0.02 0.13 0.39 -0.15 -0.02 0.01 0.03 9 1 0.30 -0.56 -0.27 -0.05 0.17 0.06 -0.09 0.11 0.08 10 6 0.02 0.02 -0.03 0.01 0.00 -0.01 0.00 -0.03 0.02 11 6 0.01 0.03 -0.03 0.00 0.01 0.00 0.02 0.00 -0.02 12 1 -0.25 0.55 0.21 0.07 -0.14 -0.10 -0.06 0.16 0.04 13 1 -0.02 0.02 0.02 0.19 0.01 -0.40 -0.02 0.03 0.02 14 1 -0.07 -0.02 0.08 0.19 0.07 -0.23 -0.32 -0.12 0.40 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 -0.08 0.06 0.06 0.26 -0.19 0.10 0.41 -0.31 19 1 0.11 -0.11 -0.05 0.24 -0.30 -0.09 -0.25 0.34 0.09 37 38 39 A A A Frequencies -- 1344.5224 1371.1340 1433.9745 Red. masses -- 1.3759 2.4256 4.2648 Frc consts -- 1.4654 2.6868 5.1669 IR Inten -- 4.7658 26.3481 10.1689 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.01 0.02 0.00 -0.04 0.11 -0.02 -0.18 2 6 -0.05 0.03 0.04 0.04 0.04 -0.04 -0.11 0.25 0.11 3 6 0.05 -0.03 -0.04 -0.15 -0.03 0.17 0.09 0.00 -0.09 4 6 -0.03 0.06 0.00 0.02 0.19 -0.12 0.00 -0.12 0.05 5 6 0.02 -0.08 0.01 -0.01 -0.03 0.06 -0.12 0.23 0.12 6 6 0.02 0.00 -0.05 -0.01 -0.05 0.02 -0.04 -0.21 0.04 7 1 -0.24 0.27 0.11 -0.31 0.36 0.13 -0.01 0.01 0.01 8 1 -0.09 -0.26 0.11 0.03 0.00 -0.04 -0.05 -0.47 0.03 9 1 0.05 -0.13 -0.04 0.22 -0.33 -0.18 0.17 -0.31 -0.20 10 6 0.01 -0.05 0.02 0.04 -0.07 -0.01 0.01 -0.03 0.01 11 6 -0.04 0.01 0.04 0.05 -0.06 -0.02 0.02 0.00 -0.02 12 1 -0.08 0.13 0.09 0.17 -0.35 -0.10 0.09 -0.31 -0.10 13 1 -0.13 -0.02 0.27 0.00 -0.04 0.03 0.19 -0.15 -0.34 14 1 0.29 0.12 -0.36 -0.08 -0.07 0.12 -0.06 -0.04 0.10 15 8 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 0.01 0.01 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 18 1 0.10 0.34 -0.27 0.07 0.15 -0.14 0.04 0.07 -0.08 19 1 0.23 -0.33 -0.07 -0.26 0.36 0.07 0.00 0.01 0.00 40 41 42 A A A Frequencies -- 1491.2205 1600.3706 1761.1618 Red. masses -- 9.7043 8.6315 9.9171 Frc consts -- 12.7145 13.0250 18.1231 IR Inten -- 233.3263 50.8401 3.2558 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.41 -0.25 0.02 0.46 0.01 0.00 -0.02 0.01 2 6 0.00 -0.22 0.10 0.05 -0.43 -0.05 0.04 -0.05 -0.03 3 6 0.02 0.02 -0.07 -0.02 -0.01 0.03 -0.15 0.63 -0.15 4 6 -0.03 0.01 0.01 -0.01 -0.03 0.02 -0.17 0.01 0.17 5 6 0.21 -0.11 -0.22 -0.16 0.22 0.26 -0.01 -0.01 0.01 6 6 -0.26 -0.06 0.51 0.13 -0.21 -0.28 0.01 0.00 -0.02 7 1 0.01 -0.05 -0.01 0.03 0.00 -0.03 -0.11 -0.15 0.19 8 1 -0.06 0.01 -0.09 -0.18 -0.20 0.21 0.00 0.00 -0.03 9 1 -0.07 -0.28 -0.12 -0.13 -0.02 0.12 -0.06 0.12 0.03 10 6 -0.01 -0.01 0.02 -0.02 0.06 -0.01 0.13 -0.49 0.11 11 6 -0.02 0.02 0.02 0.04 -0.02 -0.03 0.12 -0.05 -0.10 12 1 0.09 -0.15 -0.24 0.01 -0.16 0.07 -0.04 0.02 0.04 13 1 -0.07 0.00 -0.07 -0.13 -0.15 0.28 -0.01 -0.01 0.00 14 1 0.02 0.03 -0.03 0.01 -0.04 0.03 0.03 -0.08 0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.09 -0.07 0.02 0.01 0.00 0.00 0.00 0.00 0.00 17 16 0.01 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.07 -0.01 -0.05 0.00 0.04 0.19 -0.14 -0.14 19 1 0.00 -0.02 -0.01 0.00 0.02 -0.02 0.06 0.02 -0.07 43 44 45 A A A Frequencies -- 1767.6361 2723.0417 2728.1410 Red. masses -- 9.8020 1.0945 1.0950 Frc consts -- 18.0447 4.7818 4.8015 IR Inten -- 3.6734 37.0322 40.8693 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.04 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 3 6 -0.10 0.20 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.48 -0.24 -0.38 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 -0.03 0.06 0.03 0.00 0.01 -0.01 0.00 0.00 0.00 6 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.07 -0.02 0.08 0.03 0.04 -0.05 -0.26 -0.40 0.47 8 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.02 0.03 9 1 -0.04 0.01 0.03 -0.01 -0.01 0.01 0.06 0.07 -0.08 10 6 0.05 -0.17 0.03 -0.01 0.00 0.01 0.06 0.00 -0.06 11 6 -0.39 0.18 0.31 0.00 -0.08 0.04 0.00 -0.01 0.00 12 1 0.07 -0.09 -0.03 -0.04 -0.08 0.13 0.00 0.00 0.00 13 1 0.01 0.02 0.01 0.00 0.02 0.00 0.00 0.00 0.00 14 1 -0.09 0.27 -0.03 -0.31 0.65 -0.02 -0.03 0.07 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.07 -0.05 -0.05 0.05 -0.04 -0.04 -0.50 0.40 0.33 19 1 -0.11 -0.17 0.20 0.30 0.32 -0.48 0.03 0.04 -0.05 46 47 48 A A A Frequencies -- 2736.1213 2743.3521 2753.0336 Red. masses -- 1.0731 1.0700 1.0734 Frc consts -- 4.7334 4.7445 4.7933 IR Inten -- 96.1920 23.7570 127.2290 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 -0.03 -0.04 0.02 -0.01 -0.03 2 6 0.00 0.00 -0.01 -0.02 -0.03 0.02 0.03 0.03 -0.04 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.02 0.03 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 7 1 -0.01 -0.01 0.02 0.02 0.04 -0.04 0.00 0.00 0.00 8 1 0.02 -0.02 -0.02 -0.39 0.37 0.61 -0.25 0.25 0.40 9 1 -0.05 -0.06 0.07 0.28 0.30 -0.36 -0.41 -0.45 0.53 10 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 11 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.26 -0.49 0.80 -0.03 -0.05 0.09 0.01 0.02 -0.03 13 1 -0.01 0.14 0.00 0.01 -0.10 0.00 0.01 -0.23 -0.01 14 1 0.06 -0.12 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 15 8 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.01 0.01 0.05 -0.04 -0.03 -0.07 0.05 0.05 19 1 -0.04 -0.04 0.06 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2771.0409 2779.5118 2788.2657 Red. masses -- 1.0745 1.0551 1.0544 Frc consts -- 4.8613 4.8026 4.8297 IR Inten -- 213.3801 220.5220 122.7490 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.07 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 7 1 0.01 0.01 -0.01 -0.15 -0.18 0.24 -0.28 -0.35 0.47 8 1 -0.10 0.10 0.16 0.01 -0.01 -0.01 -0.02 0.02 0.04 9 1 -0.05 -0.06 0.07 0.00 0.00 0.00 -0.03 -0.04 0.05 10 6 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.01 0.05 -0.01 11 6 0.01 0.00 -0.01 0.04 -0.02 -0.04 -0.02 0.01 0.02 12 1 0.04 0.07 -0.11 -0.01 -0.02 0.04 0.01 0.02 -0.03 13 1 -0.05 0.94 0.03 0.01 -0.13 0.00 0.00 0.08 0.00 14 1 -0.04 0.11 -0.01 -0.23 0.54 -0.04 0.12 -0.28 0.02 15 8 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 0.02 0.01 0.22 -0.16 -0.16 0.43 -0.30 -0.30 19 1 -0.05 -0.07 0.09 -0.28 -0.35 0.47 0.14 0.18 -0.24 ------------------- - 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 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1393.126291638.190781927.18473 X 0.99026 -0.11586 -0.07725 Y 0.11434 0.99316 -0.02379 Z 0.07948 0.01472 0.99673 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06217 0.05287 0.04494 Rotational constants (GHZ): 1.29546 1.10167 0.93647 1 imaginary frequencies ignored. Zero-point vibrational energy 344636.0 (Joules/Mol) 82.36997 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.81 140.43 211.04 260.76 319.67 (Kelvin) 363.75 426.70 471.73 481.99 577.62 615.01 655.10 706.41 791.46 858.69 868.64 1037.30 1121.26 1184.99 1209.64 1231.76 1319.08 1362.74 1366.69 1410.76 1423.50 1479.87 1495.77 1638.22 1649.10 1680.58 1701.59 1789.77 1878.85 1911.92 1934.47 1972.75 2063.17 2145.53 2302.57 2533.92 2543.23 3917.84 3925.18 3936.66 3947.07 3961.00 3986.90 3999.09 4011.69 Zero-point correction= 0.131265 (Hartree/Particle) Thermal correction to Energy= 0.141519 Thermal correction to Enthalpy= 0.142463 Thermal correction to Gibbs Free Energy= 0.095519 Sum of electronic and zero-point Energies= 0.140800 Sum of electronic and thermal Energies= 0.151054 Sum of electronic and thermal Enthalpies= 0.151998 Sum of electronic and thermal Free Energies= 0.105055 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.804 38.811 98.802 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.865 Vibrational 87.027 32.850 27.672 Vibration 1 0.596 1.976 4.688 Vibration 2 0.603 1.951 3.502 Vibration 3 0.617 1.906 2.715 Vibration 4 0.630 1.865 2.316 Vibration 5 0.648 1.807 1.941 Vibration 6 0.664 1.758 1.711 Vibration 7 0.690 1.680 1.436 Vibration 8 0.711 1.620 1.271 Vibration 9 0.716 1.606 1.236 Vibration 10 0.767 1.467 0.957 Vibration 11 0.789 1.410 0.867 Vibration 12 0.814 1.349 0.780 Vibration 13 0.847 1.270 0.681 Vibration 14 0.905 1.139 0.544 Vibration 15 0.955 1.039 0.455 Vibration 16 0.962 1.024 0.443 Q Log10(Q) Ln(Q) Total Bot 0.115970D-43 -43.935653 -101.165580 Total V=0 0.276621D+17 16.441885 37.858839 Vib (Bot) 0.180446D-57 -57.743653 -132.959674 Vib (Bot) 1 0.387073D+01 0.587793 1.353444 Vib (Bot) 2 0.210355D+01 0.322952 0.743625 Vib (Bot) 3 0.138373D+01 0.141051 0.324781 Vib (Bot) 4 0.110773D+01 0.044434 0.102313 Vib (Bot) 5 0.889468D+00 -0.050870 -0.117132 Vib (Bot) 6 0.770948D+00 -0.112975 -0.260134 Vib (Bot) 7 0.642486D+00 -0.192136 -0.442411 Vib (Bot) 8 0.570622D+00 -0.243652 -0.561029 Vib (Bot) 9 0.556022D+00 -0.254908 -0.586947 Vib (Bot) 10 0.443491D+00 -0.353115 -0.813078 Vib (Bot) 11 0.408425D+00 -0.388888 -0.895447 Vib (Bot) 12 0.375002D+00 -0.425966 -0.980824 Vib (Bot) 13 0.337418D+00 -0.471832 -1.086434 Vib (Bot) 14 0.285257D+00 -0.544764 -1.254366 Vib (Bot) 15 0.251012D+00 -0.600306 -1.382255 Vib (Bot) 16 0.246377D+00 -0.608399 -1.400891 Vib (V=0) 0.430413D+03 2.633885 6.064745 Vib (V=0) 1 0.440289D+01 0.643738 1.482262 Vib (V=0) 2 0.266215D+01 0.425233 0.979136 Vib (V=0) 3 0.197129D+01 0.294751 0.678690 Vib (V=0) 4 0.171535D+01 0.234352 0.539615 Vib (V=0) 5 0.152037D+01 0.181949 0.418953 Vib (V=0) 6 0.141889D+01 0.151949 0.349876 Vib (V=0) 7 0.131412D+01 0.118634 0.273166 Vib (V=0) 8 0.125869D+01 0.099918 0.230071 Vib (V=0) 9 0.124777D+01 0.096135 0.221358 Vib (V=0) 10 0.116834D+01 0.067571 0.155588 Vib (V=0) 11 0.114561D+01 0.059036 0.135936 Vib (V=0) 12 0.112500D+01 0.051153 0.117784 Vib (V=0) 13 0.110320D+01 0.042654 0.098215 Vib (V=0) 14 0.107565D+01 0.031670 0.072924 Vib (V=0) 15 0.105947D+01 0.025089 0.057769 Vib (V=0) 16 0.105741D+01 0.024242 0.055819 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.750733D+06 5.875486 13.528805 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000527 0.000001636 -0.000000114 2 6 0.000000200 -0.000004162 -0.000001345 3 6 0.000000995 -0.000000555 0.000000126 4 6 -0.000000919 0.000001053 0.000000718 5 6 -0.000000577 0.000001710 -0.000001484 6 6 0.000001660 -0.000000692 0.000001556 7 1 0.000000059 0.000000008 0.000000003 8 1 -0.000000346 0.000000039 -0.000000206 9 1 0.000000001 0.000000071 0.000000086 10 6 -0.000000065 -0.000000069 -0.000000110 11 6 0.000000034 0.000000008 0.000000043 12 1 -0.000000038 -0.000000188 0.000000334 13 1 -0.000000418 0.000000126 -0.000000186 14 1 0.000000017 -0.000000045 0.000000019 15 8 0.000002196 0.000000239 0.000002016 16 8 0.000003153 -0.000002293 -0.000001940 17 16 -0.000005386 0.000003126 0.000000540 18 1 -0.000000042 -0.000000025 -0.000000012 19 1 0.000000000 0.000000013 -0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005386 RMS 0.000001355 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005811 RMS 0.000001461 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 --- -0.07496 0.00215 0.01082 0.01161 0.01249 Eigenvalues --- 0.01688 0.01837 0.01926 0.01959 0.02071 Eigenvalues --- 0.02530 0.02975 0.04213 0.04429 0.04712 Eigenvalues --- 0.05446 0.07219 0.07904 0.08496 0.08532 Eigenvalues --- 0.08610 0.10138 0.10339 0.10663 0.10776 Eigenvalues --- 0.10853 0.13988 0.14735 0.15125 0.16088 Eigenvalues --- 0.18493 0.22372 0.25906 0.26452 0.26828 Eigenvalues --- 0.26897 0.27044 0.27599 0.27924 0.28068 Eigenvalues --- 0.28528 0.36633 0.37091 0.39171 0.44803 Eigenvalues --- 0.50192 0.53859 0.62495 0.75610 0.76644 Eigenvalues --- 0.81660 Eigenvectors required to have negative eigenvalues: R12 R19 D9 D1 R2 1 0.76461 -0.23251 0.18915 -0.18349 0.16937 D3 R10 R1 D31 D10 1 -0.16462 -0.16225 -0.15559 0.15019 0.14114 Angle between quadratic step and forces= 62.42 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006562 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62152 0.00000 0.00000 0.00000 0.00000 2.62153 R2 2.66453 0.00000 0.00000 0.00000 0.00000 2.66454 R3 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R4 2.79568 0.00000 0.00000 0.00000 0.00000 2.79568 R5 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R6 2.80997 0.00000 0.00000 0.00000 0.00000 2.80997 R7 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R8 2.81133 0.00000 0.00000 0.00000 0.00000 2.81132 R9 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 R10 2.63214 0.00000 0.00000 0.00000 0.00000 2.63214 R11 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R12 3.62423 0.00000 0.00000 0.00001 0.00001 3.62425 R13 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R14 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R15 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R16 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R17 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R18 2.69534 0.00000 0.00000 0.00000 0.00000 2.69534 R19 2.78079 0.00000 0.00000 0.00000 0.00000 2.78079 A1 2.08930 0.00000 0.00000 0.00000 0.00000 2.08930 A2 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A3 2.08356 0.00000 0.00000 0.00000 0.00000 2.08356 A4 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A5 2.10212 0.00000 0.00000 0.00000 0.00000 2.10212 A6 2.02899 0.00000 0.00000 0.00000 0.00000 2.02899 A7 2.01144 0.00000 0.00000 0.00000 0.00000 2.01144 A8 2.11887 0.00000 0.00000 0.00000 0.00000 2.11887 A9 2.15277 0.00000 0.00000 0.00000 0.00000 2.15277 A10 2.01007 0.00000 0.00000 0.00000 0.00000 2.01007 A11 2.16630 0.00000 0.00000 0.00000 0.00000 2.16630 A12 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A13 2.08648 0.00000 0.00000 -0.00001 -0.00001 2.08647 A14 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 A15 1.63237 0.00000 0.00000 -0.00002 -0.00002 1.63235 A16 2.11134 0.00000 0.00000 0.00000 0.00000 2.11134 A17 1.67337 0.00000 0.00000 0.00003 0.00003 1.67340 A18 1.66842 0.00000 0.00000 -0.00001 -0.00001 1.66841 A19 2.05872 0.00000 0.00000 0.00000 0.00000 2.05872 A20 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A21 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A22 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A23 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A24 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A25 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A26 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A27 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A28 2.09582 0.00000 0.00000 0.00001 0.00001 2.09583 A29 2.28108 0.00000 0.00000 0.00000 0.00000 2.28108 D1 0.49157 0.00000 0.00000 -0.00001 -0.00001 0.49156 D2 -3.04095 0.00000 0.00000 0.00000 0.00000 -3.04095 D3 -2.77943 0.00000 0.00000 -0.00002 -0.00002 -2.77944 D4 -0.02876 0.00000 0.00000 -0.00001 -0.00001 -0.02877 D5 0.02233 0.00000 0.00000 0.00000 0.00000 0.02233 D6 3.00286 0.00000 0.00000 -0.00002 -0.00002 3.00284 D7 -2.99132 0.00000 0.00000 0.00000 0.00000 -2.99131 D8 -0.01079 0.00000 0.00000 -0.00001 -0.00001 -0.01080 D9 -0.47629 0.00000 0.00000 0.00004 0.00004 -0.47625 D10 2.64958 0.00000 0.00000 0.00005 0.00005 2.64963 D11 3.04033 0.00000 0.00000 0.00003 0.00003 3.04035 D12 -0.11699 0.00000 0.00000 0.00004 0.00004 -0.11695 D13 -0.01289 0.00000 0.00000 -0.00005 -0.00005 -0.01294 D14 3.11607 0.00000 0.00000 -0.00005 -0.00005 3.11602 D15 -3.13842 0.00000 0.00000 -0.00006 -0.00006 -3.13848 D16 -0.00946 0.00000 0.00000 -0.00006 -0.00006 -0.00952 D17 0.01986 0.00000 0.00000 0.00000 0.00000 0.01985 D18 -3.13207 0.00000 0.00000 -0.00001 -0.00001 -3.13208 D19 -3.13876 0.00000 0.00000 0.00000 0.00000 -3.13875 D20 -0.00750 0.00000 0.00000 0.00000 0.00000 -0.00750 D21 0.51191 0.00000 0.00000 0.00004 0.00004 0.51195 D22 -2.92514 0.00000 0.00000 0.00004 0.00004 -2.92510 D23 -1.21235 0.00000 0.00000 0.00002 0.00002 -1.21234 D24 -2.61752 0.00000 0.00000 0.00004 0.00004 -2.61748 D25 0.22861 0.00000 0.00000 0.00004 0.00004 0.22865 D26 1.94140 0.00000 0.00000 0.00002 0.00002 1.94142 D27 -0.00612 0.00000 0.00000 0.00000 0.00000 -0.00612 D28 3.13336 0.00000 0.00000 0.00000 0.00000 3.13336 D29 3.12218 0.00000 0.00000 -0.00001 -0.00001 3.12218 D30 -0.02152 0.00000 0.00000 -0.00001 -0.00001 -0.02153 D31 -0.53180 0.00000 0.00000 -0.00001 -0.00001 -0.53181 D32 2.77177 0.00000 0.00000 0.00000 0.00000 2.77177 D33 2.91658 0.00000 0.00000 -0.00001 -0.00001 2.91657 D34 -0.06303 0.00000 0.00000 0.00001 0.00001 -0.06303 D35 1.16881 0.00000 0.00000 -0.00002 -0.00002 1.16880 D36 -1.81080 0.00000 0.00000 0.00000 0.00000 -1.81080 D37 0.97735 0.00001 0.00000 0.00015 0.00015 0.97750 D38 -1.12053 0.00001 0.00000 0.00016 0.00016 -1.12037 D39 3.03340 0.00000 0.00000 0.00015 0.00015 3.03355 D40 -1.84492 0.00001 0.00000 -0.00002 -0.00002 -1.84495 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000373 0.001800 YES RMS Displacement 0.000066 0.001200 YES Predicted change in Energy=-9.896593D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3873 -DE/DX = 0.0 ! ! R2 R(1,6) 1.41 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0904 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4794 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0904 -DE/DX = 0.0 ! ! R6 R(3,4) 1.487 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3414 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4877 -DE/DX = 0.0 ! ! R9 R(4,11) 1.34 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3929 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0917 -DE/DX = 0.0 ! ! R12 R(5,16) 1.9179 -DE/DX = 0.0 ! ! R13 R(6,13) 1.0844 -DE/DX = 0.0 ! ! R14 R(7,10) 1.08 -DE/DX = 0.0 ! ! R15 R(10,18) 1.0796 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0816 -DE/DX = 0.0 ! ! R17 R(11,19) 1.0806 -DE/DX = 0.0 ! ! R18 R(15,17) 1.4263 -DE/DX = 0.0 ! ! R19 R(16,17) 1.4715 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.708 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.5005 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.3793 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.6322 -DE/DX = 0.0 ! ! A5 A(1,2,9) 120.4428 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.2526 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.2468 -DE/DX = 0.0 ! ! A8 A(2,3,10) 121.4021 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.3446 -DE/DX = 0.0 ! ! A10 A(3,4,5) 115.1685 -DE/DX = 0.0 ! ! A11 A(3,4,11) 124.1198 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.7077 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.5463 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.2152 -DE/DX = 0.0 ! ! A15 A(4,5,16) 93.5281 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.9709 -DE/DX = 0.0 ! ! A17 A(6,5,16) 95.8768 -DE/DX = 0.0 ! ! A18 A(12,5,16) 95.5932 -DE/DX = 0.0 ! ! A19 A(1,6,5) 117.9559 -DE/DX = 0.0 ! ! A20 A(1,6,13) 120.4219 -DE/DX = 0.0 ! ! A21 A(5,6,13) 120.9612 -DE/DX = 0.0 ! ! A22 A(3,10,7) 123.2968 -DE/DX = 0.0 ! ! A23 A(3,10,18) 123.6917 -DE/DX = 0.0 ! ! A24 A(7,10,18) 113.0091 -DE/DX = 0.0 ! ! A25 A(4,11,14) 123.4153 -DE/DX = 0.0 ! ! A26 A(4,11,19) 123.5075 -DE/DX = 0.0 ! ! A27 A(14,11,19) 113.0771 -DE/DX = 0.0 ! ! A28 A(5,16,17) 120.0816 -DE/DX = 0.0 ! ! A29 A(15,17,16) 130.6965 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 28.1649 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -174.2335 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -159.2494 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -1.6477 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.2795 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 172.051 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -171.3897 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.6183 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -27.2894 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 151.8099 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 174.1978 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -6.7029 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.7387 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 178.5377 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -179.8184 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -0.542 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 1.1377 -DE/DX = 0.0 ! ! D18 D(2,3,10,18) -179.4546 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -179.8375 -DE/DX = 0.0 ! ! D20 D(4,3,10,18) -0.4298 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 29.3305 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -167.5981 -DE/DX = 0.0 ! ! D23 D(3,4,5,16) -69.4627 -DE/DX = 0.0 ! ! D24 D(11,4,5,6) -149.9728 -DE/DX = 0.0 ! ! D25 D(11,4,5,12) 13.0986 -DE/DX = 0.0 ! ! D26 D(11,4,5,16) 111.2341 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -0.3504 -DE/DX = 0.0 ! ! D28 D(3,4,11,19) 179.5285 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) 178.8878 -DE/DX = 0.0 ! ! D30 D(5,4,11,19) -1.2332 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -30.4701 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 158.8106 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 167.1077 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -3.6115 -DE/DX = 0.0 ! ! D35 D(16,5,6,1) 66.968 -DE/DX = 0.0 ! ! D36 D(16,5,6,13) -103.7512 -DE/DX = 0.0 ! ! D37 D(4,5,16,17) 55.9982 -DE/DX = 0.0 ! ! D38 D(6,5,16,17) -64.2017 -DE/DX = 0.0 ! ! D39 D(12,5,16,17) 173.8012 -DE/DX = 0.0 ! ! D40 D(5,16,17,15) -105.7063 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-275|Freq|RPM6|ZDO|C8H8O2S1|TW2115|16-Nov-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-0.1726998005,1.2987756807,1.5784787397|C,-0 .2712758459,-0.0795884773,1.4565866817|C,0.7498795235,-0.820472575,0.6 839365734|C,1.4177313964,-0.0429416806,-0.3933337834|C,0.9473912183,1. 3602152998,-0.545485128|C,0.4621200285,2.0462460673,0.5653532427|H,0.5 617516547,-2.6621699899,1.7465621266|H,-0.6846951753,1.8208669028,2.38 73686175|H,-0.8401620711,-0.6593098184,2.1841552766|C,1.0491136513,-2. 097356554,0.9655754143|C,2.3866410427,-0.5290726004,-1.181017443|H,1.2 558490564,1.8953562013,-1.4456623597|H,0.4339694294,3.1301729275,0.583 1871091|H,2.7736403171,-1.5355320722,-1.0970785937|O,-1.9337560728,-1. 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171,0.00000148,-0.00000166,0.00000069,-0.00000156,-0.00000006,0.,0.,0. 00000035,-0.00000004,0.00000021,0.,-0.00000007,-0.00000009,0.00000007, 0.00000007,0.00000011,-0.00000003,0.,-0.00000004,0.00000004,0.00000019 ,-0.00000033,0.00000042,-0.00000013,0.00000019,-0.00000002,0.00000005, -0.00000002,-0.00000220,-0.00000024,-0.00000202,-0.00000315,0.00000229 ,0.00000194,0.00000539,-0.00000313,-0.00000054,0.00000004,0.00000003,0 .00000001,0.,-0.00000001,0.00000004|||@ WHAT WE HAVE LEARNED IS LIKE A HANDFUL OF EARTH; WHAT WE HAVE YET TO LEARN IS LIKE THE WHOLE WORLD. -- AVVAYIAR Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 12:17:41 2017.