Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5112. 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 27-Nov-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-TS-TS.ch k Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 integral=grid=ultrafine pop=full gf print ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1/1,3; 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 -0.67485 -0.17791 0. C 0.22997 0.85745 0.51122 C -0.16 2.26344 0.29643 C -1.43419 2.52011 -0.38384 C -2.23031 1.51728 -0.8112 C -1.83675 0.13172 -0.61445 H -0.37265 -1.21321 0.15595 H -1.71019 3.56576 -0.52607 H -3.17856 1.70669 -1.31015 H -2.5148 -0.6395 -0.98007 C 1.42393 0.51504 1.06299 H 2.02277 1.19401 1.66101 H 1.73514 -0.5153 1.18459 C 0.66421 3.28858 0.6161 H 0.45685 4.31424 0.3381 H 1.57202 3.18958 1.19766 O 2.36643 2.58349 -0.78129 S 2.81531 1.22125 -0.76056 O 4.04865 0.65031 -0.34035 Add virtual bond connecting atoms O17 and C14 Dist= 4.37D+00. Add virtual bond connecting atoms O17 and H16 Dist= 4.19D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.467 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3504 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0897 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4748 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.3591 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.467 calculate D2E/DX2 analytically ! ! R7 R(3,14) 1.3537 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3499 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0908 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4537 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0881 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.09 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.085 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0832 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0827 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0827 calculate D2E/DX2 analytically ! ! R17 R(14,17) 2.3125 calculate D2E/DX2 analytically ! ! R18 R(16,17) 2.2169 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4344 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.4226 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.8336 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 116.7188 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.4387 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.3225 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 120.3649 calculate D2E/DX2 analytically ! ! A6 A(3,2,11) 122.1134 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.6454 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 121.7745 calculate D2E/DX2 analytically ! ! A9 A(4,3,14) 120.387 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 121.9431 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 116.6119 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 121.4448 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.3684 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 121.9931 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 117.6384 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.8685 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 121.7096 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 117.4218 calculate D2E/DX2 analytically ! ! A19 A(2,11,12) 123.4328 calculate D2E/DX2 analytically ! ! A20 A(2,11,13) 122.5222 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 112.0121 calculate D2E/DX2 analytically ! ! A22 A(3,14,15) 122.6941 calculate D2E/DX2 analytically ! ! A23 A(3,14,16) 124.6211 calculate D2E/DX2 analytically ! ! A24 A(3,14,17) 94.277 calculate D2E/DX2 analytically ! ! A25 A(15,14,16) 112.6523 calculate D2E/DX2 analytically ! ! A26 A(15,14,17) 105.9418 calculate D2E/DX2 analytically ! ! A27 A(14,17,18) 120.7425 calculate D2E/DX2 analytically ! ! A28 A(16,17,18) 111.0306 calculate D2E/DX2 analytically ! ! A29 A(17,18,19) 131.0505 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.6164 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,11) -176.5957 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.4527 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,11) 4.4735 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.8676 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.0543 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.7483 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.1737 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.327 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,14) -173.638 calculate D2E/DX2 analytically ! ! D11 D(11,2,3,4) 176.2122 calculate D2E/DX2 analytically ! ! D12 D(11,2,3,14) 1.2472 calculate D2E/DX2 analytically ! ! D13 D(1,2,11,12) -165.0388 calculate D2E/DX2 analytically ! ! D14 D(1,2,11,13) -2.5615 calculate D2E/DX2 analytically ! ! D15 D(3,2,11,12) 20.2283 calculate D2E/DX2 analytically ! ! D16 D(3,2,11,13) -177.2945 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -0.3573 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,8) 179.4793 calculate D2E/DX2 analytically ! ! D19 D(14,3,4,5) 174.6809 calculate D2E/DX2 analytically ! ! D20 D(14,3,4,8) -5.4825 calculate D2E/DX2 analytically ! ! D21 D(2,3,14,15) 171.0444 calculate D2E/DX2 analytically ! ! D22 D(2,3,14,16) -11.1853 calculate D2E/DX2 analytically ! ! D23 D(2,3,14,17) 59.0027 calculate D2E/DX2 analytically ! ! D24 D(4,3,14,15) -3.7848 calculate D2E/DX2 analytically ! ! D25 D(4,3,14,16) 173.9856 calculate D2E/DX2 analytically ! ! D26 D(4,3,14,17) -115.8265 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,6) -0.4341 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,9) 179.6 calculate D2E/DX2 analytically ! ! D29 D(8,4,5,6) 179.7371 calculate D2E/DX2 analytically ! ! D30 D(8,4,5,9) -0.2287 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 0.1941 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) -179.8807 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) -179.8386 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) 0.0866 calculate D2E/DX2 analytically ! ! D35 D(3,14,17,18) -48.9056 calculate D2E/DX2 analytically ! ! D36 D(15,14,17,18) -174.6867 calculate D2E/DX2 analytically ! ! D37 D(14,17,18,19) -112.3405 calculate D2E/DX2 analytically ! ! D38 D(16,17,18,19) -83.5598 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.674847 -0.177914 0.000000 2 6 0 0.229972 0.857445 0.511223 3 6 0 -0.160005 2.263437 0.296429 4 6 0 -1.434194 2.520108 -0.383842 5 6 0 -2.230313 1.517277 -0.811196 6 6 0 -1.836749 0.131721 -0.614455 7 1 0 -0.372648 -1.213209 0.155947 8 1 0 -1.710187 3.565760 -0.526066 9 1 0 -3.178555 1.706690 -1.310147 10 1 0 -2.514796 -0.639504 -0.980066 11 6 0 1.423928 0.515040 1.062991 12 1 0 2.022775 1.194014 1.661008 13 1 0 1.735145 -0.515298 1.184588 14 6 0 0.664206 3.288582 0.616103 15 1 0 0.456847 4.314239 0.338096 16 1 0 1.572023 3.189585 1.197663 17 8 0 2.366427 2.583486 -0.781295 18 16 0 2.815310 1.221252 -0.760555 19 8 0 4.048655 0.650314 -0.340351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466975 0.000000 3 C 2.512594 1.474799 0.000000 4 C 2.829004 2.516950 1.467040 0.000000 5 C 2.439506 2.870047 2.463689 1.349854 0.000000 6 C 1.350350 2.462755 2.861013 2.433028 1.453742 7 H 1.089715 2.185630 3.485974 3.918661 3.441197 8 H 3.919665 3.489291 2.185317 1.090774 2.132630 9 H 3.396583 3.956850 3.464491 2.135998 1.088115 10 H 2.135183 3.463892 3.949879 3.392098 2.182007 11 C 2.452547 1.359125 2.480595 3.779217 4.227355 12 H 3.452289 2.156253 2.787521 4.229725 4.930015 13 H 2.706499 2.145551 3.478762 4.660297 4.882558 14 C 3.766860 2.471838 1.353675 2.448209 3.681432 15 H 4.644834 3.468554 2.141969 2.704836 4.045330 16 H 4.221714 2.776900 2.160994 3.462181 4.614096 17 O 4.181519 3.035500 2.765281 3.821872 4.718868 18 S 3.836314 2.904092 3.325036 4.459509 5.054553 19 O 4.807626 3.917961 4.551974 5.793069 6.356001 6 7 8 9 10 6 C 0.000000 7 H 2.132123 0.000000 8 H 3.437507 5.009261 0.000000 9 H 2.182879 4.306780 2.495402 0.000000 10 H 1.090049 2.491678 4.305550 2.460520 0.000000 11 C 3.686837 2.652782 4.653458 5.313630 4.584822 12 H 4.604576 3.714563 4.933911 6.012024 5.561170 13 H 4.051372 2.447033 5.608180 5.941833 4.771074 14 C 4.211273 4.642513 2.649362 4.580353 5.299402 15 H 4.864298 5.592309 2.450109 4.767826 5.925182 16 H 4.924838 4.924582 3.726346 5.572799 6.008870 17 O 4.868848 4.774499 4.201046 5.638731 5.852650 18 S 4.780175 4.114566 5.102140 6.038553 5.649834 19 O 5.914562 4.823582 6.457443 7.368107 6.719505 11 12 13 14 15 11 C 0.000000 12 H 1.085011 0.000000 13 H 1.083161 1.797625 0.000000 14 C 2.910227 2.706428 3.992441 0.000000 15 H 3.986808 3.733368 5.067053 1.082709 0.000000 16 H 2.682026 2.097659 3.708496 1.082656 1.802032 17 O 2.927143 2.830826 3.723664 2.312452 2.809811 18 S 2.400000 2.548102 2.822401 3.285770 4.041776 19 O 2.979406 2.899179 3.006064 4.396561 5.175492 16 17 18 19 16 H 0.000000 17 O 2.216914 0.000000 18 S 3.042157 1.434436 0.000000 19 O 3.866146 2.600283 1.422561 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 -1.473349 -1.570038 0.174517 2 6 0 -0.568530 -0.534678 0.685740 3 6 0 -0.958507 0.871313 0.470946 4 6 0 -2.232696 1.127984 -0.209325 5 6 0 -3.028815 0.125154 -0.636678 6 6 0 -2.635251 -1.260403 -0.439938 7 1 0 -1.171150 -2.605332 0.330464 8 1 0 -2.508690 2.173637 -0.351548 9 1 0 -3.977058 0.314566 -1.135630 10 1 0 -3.313298 -2.031628 -0.805549 11 6 0 0.625425 -0.877084 1.237508 12 1 0 1.224273 -0.198110 1.835526 13 1 0 0.936642 -1.907422 1.359105 14 6 0 -0.134296 1.896458 0.790620 15 1 0 -0.341655 2.922116 0.512613 16 1 0 0.773521 1.797461 1.372180 17 8 0 1.567925 1.191362 -0.606777 18 16 0 2.016808 -0.170872 -0.586038 19 8 0 3.250152 -0.741809 -0.165834 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9305139 0.6792768 0.5822309 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.784226094994 -2.966941403114 0.329789617489 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.074366893409 -1.010395516901 1.295861420471 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 -1.811315961728 1.646543476204 0.889958602827 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 -4.219184610397 2.131581238728 -0.395567151037 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -5.723631318369 0.236506386296 -1.203147774432 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 -4.979903386694 -2.381815750923 -0.831361826727 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 -2.213153143028 -4.923364909291 0.624486889912 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 -4.740736287509 4.107577885711 -0.664330181060 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 -7.515549516510 0.594444268644 -2.146030067737 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -6.261226369864 -3.839219845221 -1.522266223335 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 C11 Shell 11 SP 6 bf 29 - 32 1.181882413676 -1.657448514883 2.338551394724 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 33 - 33 2.313539899808 -0.374373735133 3.468640541219 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 34 - 34 1.769997256054 -3.604505215526 2.568336687867 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 C14 Shell 14 SP 6 bf 35 - 38 -0.253782897182 3.583786017748 1.494054744556 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 H15 Shell 15 S 6 bf 39 - 39 -0.645635148660 5.521998308878 0.968698312935 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 H16 Shell 16 S 6 bf 40 - 40 1.461742271558 3.396709651179 2.593044989335 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 O17 Shell 17 SP 6 bf 41 - 44 2.962948630164 2.251348438181 -1.146643035539 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 S18 Shell 18 SPD 6 bf 45 - 53 3.811213962709 -0.322901109262 -1.107451570632 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 O19 Shell 19 SP 6 bf 54 - 57 6.141897636010 -1.401816470676 -0.313380712743 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.3493976940 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.567854090428E-02 A.U. after 21 cycles NFock= 20 Conv=0.77D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.43D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=8.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=9.74D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=3.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=7.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=2.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.41D-06 Max=7.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.89D-07 Max=3.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.60D-08 Max=1.01D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.94D-08 Max=1.67D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.56D-09 Max=3.07D-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 -- -1.17407 -1.10104 -1.08852 -1.01961 -0.99498 Alpha occ. eigenvalues -- -0.90770 -0.84644 -0.77479 -0.74131 -0.71781 Alpha occ. eigenvalues -- -0.63688 -0.61382 -0.59637 -0.55608 -0.54219 Alpha occ. eigenvalues -- -0.53960 -0.53304 -0.52262 -0.51040 -0.49619 Alpha occ. eigenvalues -- -0.48555 -0.45670 -0.43781 -0.43441 -0.42868 Alpha occ. eigenvalues -- -0.40469 -0.39038 -0.34577 -0.31724 Alpha virt. eigenvalues -- -0.04050 -0.00869 0.02468 0.03164 0.03726 Alpha virt. eigenvalues -- 0.08867 0.10492 0.13566 0.13790 0.15088 Alpha virt. eigenvalues -- 0.16290 0.18069 0.18744 0.19194 0.20314 Alpha virt. eigenvalues -- 0.20764 0.21032 0.21363 0.21591 0.21940 Alpha virt. eigenvalues -- 0.22071 0.22149 0.23266 0.29057 0.29973 Alpha virt. eigenvalues -- 0.30504 0.31149 0.34215 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17407 -1.10104 -1.08852 -1.01961 -0.99498 1 1 C 1S 0.01685 0.29629 -0.18855 0.13914 -0.37304 2 1PX 0.00857 -0.01628 0.02521 -0.16668 -0.03323 3 1PY 0.00748 0.10226 -0.05765 -0.00045 -0.01450 4 1PZ 0.00288 -0.00857 0.01151 -0.08745 -0.01782 5 2 C 1S 0.05694 0.36357 -0.17081 -0.29411 -0.29882 6 1PX 0.02680 -0.03684 0.04552 -0.15168 -0.05136 7 1PY 0.00579 0.03284 0.00000 -0.07158 0.19401 8 1PZ -0.00074 -0.03170 0.02006 -0.07097 -0.01781 9 3 C 1S 0.03580 0.35691 -0.16244 -0.28514 0.30620 10 1PX 0.01636 -0.00948 0.03907 -0.16618 -0.05325 11 1PY -0.00862 -0.05467 0.03456 -0.03469 0.19804 12 1PZ 0.00273 -0.01596 0.01450 -0.07775 -0.03771 13 4 C 1S 0.00881 0.29082 -0.18316 0.14365 0.38450 14 1PX 0.00556 0.03748 -0.00713 -0.13128 0.03460 15 1PY -0.00315 -0.09168 0.06249 -0.10454 0.01131 16 1PZ 0.00217 0.01821 -0.00469 -0.06836 0.01724 17 5 C 1S 0.00484 0.26714 -0.18842 0.36635 0.17431 18 1PX 0.00352 0.09341 -0.05867 0.04352 0.04110 19 1PY -0.00028 -0.00934 0.00903 -0.05065 0.14003 20 1PZ 0.00159 0.04900 -0.03132 0.02304 0.02240 21 6 C 1S 0.00593 0.27337 -0.19301 0.37295 -0.17034 22 1PX 0.00409 0.07256 -0.04411 0.00803 -0.10076 23 1PY 0.00197 0.06546 -0.04341 0.06607 0.08881 24 1PZ 0.00184 0.03873 -0.02418 0.00516 -0.05278 25 7 H 1S 0.00683 0.09146 -0.05863 0.03279 -0.17104 26 8 H 1S 0.00244 0.09050 -0.05625 0.03473 0.17764 27 9 H 1S 0.00074 0.07643 -0.05662 0.13961 0.06946 28 10 H 1S 0.00101 0.07925 -0.05878 0.14398 -0.06935 29 11 C 1S 0.08132 0.17416 -0.07011 -0.32773 -0.29495 30 1PX 0.01409 -0.08935 0.03561 0.08143 0.09587 31 1PY 0.02084 0.03727 0.00115 -0.05948 0.02608 32 1PZ -0.02670 -0.04218 0.01456 0.03313 0.04483 33 12 H 1S 0.04952 0.06348 -0.02058 -0.14535 -0.08711 34 13 H 1S 0.03113 0.05250 -0.03137 -0.11149 -0.13372 35 14 C 1S 0.02800 0.18581 -0.05122 -0.32936 0.31584 36 1PX 0.00463 -0.04728 0.03767 0.03568 -0.09384 37 1PY -0.01683 -0.08130 0.02454 0.09512 -0.03720 38 1PZ -0.00100 -0.02371 0.00553 0.00531 -0.04021 39 15 H 1S 0.00652 0.06106 -0.01802 -0.11218 0.14416 40 16 H 1S 0.02382 0.07319 -0.00555 -0.14614 0.09501 41 17 O 1S 0.42412 0.25341 0.54323 0.11352 0.02640 42 1PX 0.10093 -0.00581 0.04267 0.04596 -0.00775 43 1PY -0.22893 -0.07396 -0.16680 -0.03720 0.00806 44 1PZ 0.02238 0.01077 -0.00529 -0.03136 0.00690 45 18 S 1S 0.62871 -0.02510 0.02894 0.02449 -0.00480 46 1PX 0.15276 -0.18560 -0.25265 0.02294 0.03414 47 1PY 0.13325 0.15669 0.32193 0.06601 0.01617 48 1PZ 0.09578 -0.02493 -0.07245 -0.04518 -0.01690 49 1D 0 -0.05775 0.00113 -0.01048 -0.00946 -0.00350 50 1D+1 0.02953 -0.01792 -0.02235 0.00419 0.00422 51 1D-1 -0.01768 0.00731 0.00938 -0.00152 0.00112 52 1D+2 -0.00840 -0.03519 -0.06969 -0.01341 0.00112 53 1D-2 -0.07883 0.00882 0.00096 -0.00778 -0.00571 54 19 O 1S 0.45895 -0.31530 -0.47911 -0.01120 0.03991 55 1PX -0.22060 0.09051 0.13171 0.00692 -0.00196 56 1PY 0.13260 -0.03571 -0.03586 0.01067 0.00893 57 1PZ -0.06626 0.03716 0.04508 -0.01121 -0.00875 6 7 8 9 10 O O O O O Eigenvalues -- -0.90770 -0.84644 -0.77479 -0.74131 -0.71781 1 1 C 1S 0.27606 -0.20944 -0.28670 0.07537 0.11949 2 1PX -0.16667 -0.12783 -0.02579 0.16051 0.18623 3 1PY -0.04551 -0.06397 0.20706 0.04128 0.05424 4 1PZ -0.08816 -0.07181 -0.00987 0.09412 0.09390 5 2 C 1S -0.14137 -0.17599 0.22017 0.14356 0.13049 6 1PX -0.15734 0.22964 -0.04935 -0.04556 -0.08891 7 1PY 0.03752 0.00226 0.30594 -0.12053 -0.11568 8 1PZ -0.07682 0.11503 -0.01893 0.00177 -0.07711 9 3 C 1S 0.13355 -0.17978 0.21873 -0.15049 -0.14842 10 1PX 0.12805 0.18240 0.11770 0.10230 0.13242 11 1PY 0.14356 0.13855 -0.28178 -0.04024 -0.04013 12 1PZ 0.05649 0.08516 0.07197 0.05028 0.06449 13 4 C 1S -0.29141 -0.19076 -0.28055 -0.07594 -0.11356 14 1PX 0.15255 -0.13985 0.07655 -0.16055 -0.17895 15 1PY 0.06857 -0.03508 -0.18605 -0.05937 -0.08120 16 1PZ 0.07853 -0.07782 0.04233 -0.08651 -0.09797 17 5 C 1S -0.27904 0.29165 0.10219 0.16634 0.18557 18 1PX -0.01479 -0.11875 -0.04267 -0.07018 -0.08462 19 1PY -0.20577 -0.16469 -0.22781 0.07538 0.08669 20 1PZ -0.00997 -0.06541 -0.02316 -0.03597 -0.04559 21 6 C 1S 0.29269 0.28211 0.09266 -0.14918 -0.18313 22 1PX 0.10526 -0.18912 -0.15327 0.00290 0.03504 23 1PY -0.15751 0.06143 0.16439 0.10456 0.12953 24 1PZ 0.05465 -0.10123 -0.07913 0.00554 0.01766 25 7 H 1S 0.11407 -0.08309 -0.25274 0.04563 0.06254 26 8 H 1S -0.12002 -0.07657 -0.24976 -0.03718 -0.06404 27 9 H 1S -0.13505 0.19144 0.05181 0.13002 0.15187 28 10 H 1S 0.14599 0.18950 0.04592 -0.11446 -0.15741 29 11 C 1S -0.33575 0.30731 -0.17179 -0.10370 -0.23232 30 1PX 0.03481 0.09674 -0.09971 -0.15898 -0.11633 31 1PY 0.00344 0.02298 0.14948 -0.02176 0.01013 32 1PZ 0.01321 0.05498 -0.04687 -0.02645 -0.12179 33 12 H 1S -0.13304 0.20508 -0.08062 -0.11275 -0.17445 34 13 H 1S -0.14859 0.14817 -0.18273 -0.06737 -0.14462 35 14 C 1S 0.36440 0.27963 -0.15763 0.15398 0.20541 36 1PX -0.02635 0.09044 -0.00639 0.13026 0.10871 37 1PY -0.01360 0.04411 -0.18115 0.08570 0.10194 38 1PZ -0.00718 0.04780 0.01008 0.03863 0.06970 39 15 H 1S 0.16318 0.13538 -0.17639 0.10336 0.13302 40 16 H 1S 0.14790 0.19274 -0.07155 0.14225 0.15629 41 17 O 1S 0.04190 -0.04351 -0.00218 0.40482 -0.31983 42 1PX -0.01435 -0.03776 0.00145 -0.06812 0.04569 43 1PY 0.02131 0.01340 -0.01062 0.23527 -0.17552 44 1PZ 0.01186 0.05147 -0.01349 0.01287 0.00977 45 18 S 1S -0.02520 0.01643 -0.01696 -0.40109 0.33094 46 1PX 0.03899 -0.04135 0.01161 0.06478 -0.01153 47 1PY 0.01835 -0.03222 0.01412 0.03969 -0.01748 48 1PZ -0.02494 0.06080 -0.02264 -0.00633 -0.04662 49 1D 0 -0.00466 0.00944 -0.00394 -0.01043 0.00053 50 1D+1 0.00485 -0.00581 0.00150 0.00593 -0.00156 51 1D-1 0.00217 0.00317 0.00040 0.00135 0.00429 52 1D+2 0.00206 0.00449 0.00219 0.00350 0.00352 53 1D-2 -0.00628 0.00633 -0.00410 -0.00979 0.00276 54 19 O 1S 0.05356 -0.04153 0.03442 0.40506 -0.31245 55 1PX 0.00675 -0.01540 0.01533 0.19451 -0.16328 56 1PY 0.00784 -0.00818 0.00300 -0.06911 0.07907 57 1PZ -0.01130 0.02325 -0.01039 0.04642 -0.08071 11 12 13 14 15 O O O O O Eigenvalues -- -0.63688 -0.61382 -0.59637 -0.55608 -0.54219 1 1 C 1S 0.00388 0.08066 -0.17533 -0.00390 0.00417 2 1PX -0.13808 -0.18396 -0.09139 0.14916 0.10166 3 1PY 0.23502 -0.20455 0.20562 0.03713 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0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D-1 0.05949 52 1D+2 0.00000 0.10031 53 1D-2 0.00000 0.00000 0.21023 54 19 O 1S 0.00000 0.00000 0.00000 1.87371 55 1PX 0.00000 0.00000 0.00000 0.00000 1.52580 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.60205 57 1PZ 0.00000 1.61953 Gross orbital populations: 1 1 1 C 1S 1.11382 2 1PX 1.01426 3 1PY 1.07153 4 1PZ 1.04560 5 2 C 1S 1.09120 6 1PX 0.90896 7 1PY 0.93544 8 1PZ 0.88823 9 3 C 1S 1.08808 10 1PX 0.98381 11 1PY 0.96833 12 1PZ 1.03801 13 4 C 1S 1.11218 14 1PX 0.96906 15 1PY 1.05618 16 1PZ 0.95740 17 5 C 1S 1.10635 18 1PX 1.06418 19 1PY 0.98189 20 1PZ 1.04958 21 6 C 1S 1.10877 22 1PX 0.99555 23 1PY 1.01097 24 1PZ 0.95358 25 7 H 1S 0.84035 26 8 H 1S 0.85317 27 9 H 1S 0.84635 28 10 H 1S 0.85693 29 11 C 1S 1.12796 30 1PX 1.07699 31 1PY 1.17296 32 1PZ 1.12886 33 12 H 1S 0.82330 34 13 H 1S 0.82370 35 14 C 1S 1.13291 36 1PX 1.02189 37 1PY 1.06832 38 1PZ 0.95565 39 15 H 1S 0.85013 40 16 H 1S 0.84234 41 17 O 1S 1.87953 42 1PX 1.62792 43 1PY 1.50182 44 1PZ 1.62354 45 18 S 1S 1.88696 46 1PX 0.81552 47 1PY 0.82684 48 1PZ 0.78895 49 1D 0 0.07314 50 1D+1 0.04989 51 1D-1 0.05949 52 1D+2 0.10031 53 1D-2 0.21023 54 19 O 1S 1.87371 55 1PX 1.52580 56 1PY 1.60205 57 1PZ 1.61953 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.245206 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.823822 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.078237 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.094817 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.202009 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.068861 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.840353 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853172 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846355 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856933 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.506778 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823298 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 0.823699 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.178762 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.850133 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.842336 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.632810 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.811331 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.621089 Mulliken charges: 1 1 C -0.245206 2 C 0.176178 3 C -0.078237 4 C -0.094817 5 C -0.202009 6 C -0.068861 7 H 0.159647 8 H 0.146828 9 H 0.153645 10 H 0.143067 11 C -0.506778 12 H 0.176702 13 H 0.176301 14 C -0.178762 15 H 0.149867 16 H 0.157664 17 O -0.632810 18 S 1.188669 19 O -0.621089 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.085559 2 C 0.176178 3 C -0.078237 4 C 0.052011 5 C -0.048364 6 C 0.074207 11 C -0.153774 14 C 0.128768 17 O -0.632810 18 S 1.188669 19 O -0.621089 APT charges: 1 1 C -0.245206 2 C 0.176178 3 C -0.078237 4 C -0.094817 5 C -0.202009 6 C -0.068861 7 H 0.159647 8 H 0.146828 9 H 0.153645 10 H 0.143067 11 C -0.506778 12 H 0.176702 13 H 0.176301 14 C -0.178762 15 H 0.149867 16 H 0.157664 17 O -0.632810 18 S 1.188669 19 O -0.621089 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.085559 2 C 0.176178 3 C -0.078237 4 C 0.052011 5 C -0.048364 6 C 0.074207 11 C -0.153774 14 C 0.128768 17 O -0.632810 18 S 1.188669 19 O -0.621089 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8032 Y= 0.3278 Z= -0.4262 Tot= 2.8543 N-N= 3.353493976940D+02 E-N=-5.992013152464D+02 KE=-3.427951852878D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.174067 -0.904412 2 O -1.101042 -1.052516 3 O -1.088516 -0.920201 4 O -1.019606 -1.018912 5 O -0.994977 -1.004632 6 O -0.907696 -0.910123 7 O -0.846438 -0.856986 8 O -0.774787 -0.775901 9 O -0.741313 -0.660613 10 O -0.717808 -0.674379 11 O -0.636875 -0.621795 12 O -0.613821 -0.579589 13 O -0.596374 -0.611293 14 O -0.556082 -0.436923 15 O -0.542193 -0.426540 16 O -0.539596 -0.405234 17 O -0.533039 -0.522082 18 O -0.522617 -0.438596 19 O -0.510403 -0.525371 20 O -0.496190 -0.476194 21 O -0.485548 -0.453996 22 O -0.456703 -0.442598 23 O -0.437810 -0.343399 24 O -0.434406 -0.387363 25 O -0.428675 -0.298442 26 O -0.404688 -0.395330 27 O -0.390381 -0.377656 28 O -0.345767 -0.283124 29 O -0.317241 -0.335560 30 V -0.040502 -0.291675 31 V -0.008685 -0.169424 32 V 0.024684 -0.127223 33 V 0.031642 -0.255119 34 V 0.037264 -0.221341 35 V 0.088665 -0.230298 36 V 0.104925 -0.034837 37 V 0.135659 -0.217371 38 V 0.137897 -0.213299 39 V 0.150876 -0.228848 40 V 0.162895 -0.197130 41 V 0.180692 -0.205728 42 V 0.187444 -0.210613 43 V 0.191940 -0.217459 44 V 0.203139 -0.215965 45 V 0.207636 -0.233709 46 V 0.210318 -0.245870 47 V 0.213625 -0.234015 48 V 0.215912 -0.236536 49 V 0.219400 -0.212885 50 V 0.220709 -0.238210 51 V 0.221485 -0.229240 52 V 0.232657 -0.252547 53 V 0.290575 -0.059334 54 V 0.299726 -0.119470 55 V 0.305044 -0.092623 56 V 0.311494 -0.101747 57 V 0.342146 -0.037245 Total kinetic energy from orbitals=-3.427951852878D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 111.829 -13.557 106.076 26.343 -2.692 35.871 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 -0.000015405 -0.000030098 -0.000007433 2 6 0.000009081 0.000002282 -0.000002748 3 6 0.000018481 0.000037595 0.000008500 4 6 -0.000021891 -0.000017088 -0.000016118 5 6 0.000000691 0.000036082 0.000001765 6 6 0.000014038 -0.000015885 0.000008477 7 1 0.000008204 0.000010307 -0.000006231 8 1 0.000007741 0.000001747 -0.000001918 9 1 -0.000003683 -0.000008308 0.000005108 10 1 -0.000007431 0.000004311 -0.000003189 11 6 -0.004085477 -0.002081302 0.005353472 12 1 0.000006958 -0.000000503 0.000003026 13 1 0.000002816 0.000004894 0.000009962 14 6 -0.003481962 0.001415634 0.002828725 15 1 0.000025527 -0.000014584 -0.000006117 16 1 -0.000001585 -0.000003522 0.000018958 17 8 0.003456852 -0.001430275 -0.002855132 18 16 0.004101332 0.002067636 -0.005319030 19 8 -0.000034288 0.000021078 -0.000020078 ------------------------------------------------------------------- Cartesian Forces: Max 0.005353472 RMS 0.001585890 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017046145 RMS 0.003665208 Search for a saddle point. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00266 0.00163 0.00375 0.00797 0.00985 Eigenvalues --- 0.01171 0.01636 0.01838 0.02021 0.02228 Eigenvalues --- 0.02287 0.02467 0.02811 0.02905 0.03052 Eigenvalues --- 0.03411 0.05534 0.07087 0.08113 0.08250 Eigenvalues --- 0.09119 0.10378 0.10692 0.10937 0.11142 Eigenvalues --- 0.11211 0.12266 0.14678 0.14824 0.16299 Eigenvalues --- 0.16934 0.20654 0.25711 0.26212 0.26397 Eigenvalues --- 0.26550 0.27356 0.27456 0.27679 0.28003 Eigenvalues --- 0.36233 0.39377 0.39979 0.43692 0.47363 Eigenvalues --- 0.50161 0.64735 0.65323 0.70554 0.71684 Eigenvalues --- 0.87556 Eigenvectors required to have negative eigenvalues: R17 D35 D36 D37 D38 1 0.58365 0.40280 0.34430 -0.28636 -0.24487 D15 D22 D13 A28 D25 1 -0.21861 0.19390 -0.16569 0.16306 0.13896 RFO step: Lambda0=4.127286125D-03 Lambda=-4.39358915D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.849 Iteration 1 RMS(Cart)= 0.07742464 RMS(Int)= 0.03950995 Iteration 2 RMS(Cart)= 0.09204692 RMS(Int)= 0.00666131 Iteration 3 RMS(Cart)= 0.00795927 RMS(Int)= 0.00302267 Iteration 4 RMS(Cart)= 0.00004173 RMS(Int)= 0.00302260 Iteration 5 RMS(Cart)= 0.00000022 RMS(Int)= 0.00302260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77218 0.00024 0.00000 -0.00025 -0.00025 2.77193 R2 2.55179 -0.00044 0.00000 0.00078 0.00077 2.55256 R3 2.05926 -0.00001 0.00000 -0.00072 -0.00072 2.05854 R4 2.78697 0.00240 0.00000 -0.00259 -0.00258 2.78439 R5 2.56837 -0.00088 0.00000 0.00032 0.00032 2.56870 R6 2.77230 0.00042 0.00000 -0.00326 -0.00325 2.76905 R7 2.55808 0.00277 0.00000 0.00496 0.00496 2.56304 R8 2.55085 -0.00029 0.00000 0.00122 0.00122 2.55207 R9 2.06126 0.00000 0.00000 -0.00032 -0.00032 2.06095 R10 2.74717 -0.00068 0.00000 -0.00135 -0.00136 2.74581 R11 2.05624 0.00000 0.00000 -0.00037 -0.00037 2.05587 R12 2.05989 0.00000 0.00000 -0.00022 -0.00022 2.05968 R13 2.05037 0.00001 0.00000 -0.00367 -0.00367 2.04671 R14 2.04688 0.00000 0.00000 -0.00352 -0.00352 2.04335 R15 2.04602 -0.00002 0.00000 -0.00035 -0.00035 2.04568 R16 2.04592 0.00063 0.00000 -0.00205 0.00283 2.04875 R17 4.36990 0.00875 0.00000 -0.16406 -0.16477 4.20513 R18 4.18936 0.00130 0.00000 0.14738 0.14577 4.33513 R19 2.71069 -0.00079 0.00000 -0.00018 -0.00018 2.71052 R20 2.68825 -0.00004 0.00000 -0.00095 -0.00095 2.68731 A1 2.12640 0.00070 0.00000 -0.00019 -0.00019 2.12621 A2 2.03713 -0.00034 0.00000 0.00054 0.00054 2.03766 A3 2.11950 -0.00037 0.00000 -0.00043 -0.00044 2.11907 A4 2.04766 -0.00024 0.00000 -0.00211 -0.00208 2.04558 A5 2.10076 -0.00270 0.00000 0.00004 0.00003 2.10079 A6 2.13128 0.00312 0.00000 0.00182 0.00181 2.13309 A7 2.05330 -0.00145 0.00000 0.00386 0.00382 2.05711 A8 2.12537 0.00753 0.00000 -0.00720 -0.00729 2.11807 A9 2.10115 -0.00593 0.00000 0.00154 0.00144 2.10259 A10 2.12831 0.00113 0.00000 -0.00188 -0.00186 2.12645 A11 2.03526 -0.00057 0.00000 0.00142 0.00141 2.03667 A12 2.11961 -0.00056 0.00000 0.00047 0.00046 2.12007 A13 2.10083 0.00001 0.00000 -0.00041 -0.00041 2.10042 A14 2.12918 0.00000 0.00000 -0.00034 -0.00035 2.12884 A15 2.05318 -0.00001 0.00000 0.00075 0.00075 2.05393 A16 2.10955 -0.00017 0.00000 0.00064 0.00063 2.11019 A17 2.12423 0.00009 0.00000 -0.00068 -0.00067 2.12356 A18 2.04940 0.00007 0.00000 0.00003 0.00004 2.04943 A19 2.15431 0.00000 0.00000 0.00322 0.00322 2.15753 A20 2.13842 0.00001 0.00000 -0.00067 -0.00067 2.13775 A21 1.95498 -0.00001 0.00000 -0.00204 -0.00204 1.95294 A22 2.14142 -0.00207 0.00000 0.00566 0.00365 2.14507 A23 2.17505 -0.00093 0.00000 -0.00079 0.00089 2.17594 A24 1.64544 0.01705 0.00000 -0.05048 -0.05156 1.59388 A25 1.96615 0.00287 0.00000 -0.00541 -0.00521 1.96094 A26 1.84903 -0.01276 0.00000 -0.07225 -0.07281 1.77623 A27 2.10736 0.01204 0.00000 0.01455 0.00454 2.11189 A28 1.93785 0.00782 0.00000 -0.16468 -0.15248 1.78537 A29 2.28726 -0.00001 0.00000 -0.00586 -0.00586 2.28140 D1 -0.02821 -0.00058 0.00000 -0.00313 -0.00313 -0.03134 D2 -3.08218 -0.00310 0.00000 -0.00014 -0.00015 -3.08233 D3 3.13204 0.00017 0.00000 0.00165 0.00166 3.13370 D4 0.07808 -0.00235 0.00000 0.00464 0.00464 0.08271 D5 0.01514 -0.00071 0.00000 0.00055 0.00056 0.01570 D6 -3.12509 0.00021 0.00000 0.00259 0.00260 -3.12249 D7 3.13720 -0.00149 0.00000 -0.00445 -0.00444 3.13276 D8 -0.00303 -0.00057 0.00000 -0.00240 -0.00240 -0.00544 D9 0.02316 0.00184 0.00000 0.00396 0.00395 0.02711 D10 -3.03056 0.00019 0.00000 0.02726 0.02722 -3.00333 D11 3.07548 0.00410 0.00000 0.00082 0.00082 3.07630 D12 0.02177 0.00245 0.00000 0.02411 0.02409 0.04586 D13 -2.88047 0.00123 0.00000 0.02881 0.02881 -2.85166 D14 -0.04471 0.00122 0.00000 0.03060 0.03060 -0.01411 D15 0.35305 -0.00123 0.00000 0.03215 0.03214 0.38519 D16 -3.09437 -0.00123 0.00000 0.03394 0.03393 -3.06044 D17 -0.00624 -0.00200 0.00000 -0.00238 -0.00236 -0.00860 D18 3.13251 -0.00124 0.00000 0.00070 0.00072 3.13323 D19 3.04876 0.00034 0.00000 -0.02580 -0.02588 3.02288 D20 -0.09569 0.00109 0.00000 -0.02273 -0.02279 -0.11848 D21 2.98529 0.00598 0.00000 -0.02447 -0.02435 2.96094 D22 -0.19522 0.00190 0.00000 -0.04296 -0.04302 -0.23823 D23 1.02979 0.01013 0.00000 0.09940 0.09943 1.12922 D24 -0.06606 0.00404 0.00000 -0.00064 -0.00058 -0.06664 D25 3.03662 -0.00004 0.00000 -0.01913 -0.01925 3.01738 D26 -2.02155 0.00819 0.00000 0.12323 0.12320 -1.89835 D27 -0.00758 0.00075 0.00000 -0.00029 -0.00031 -0.00789 D28 3.13461 0.00067 0.00000 0.00095 0.00094 3.13555 D29 3.13700 -0.00004 0.00000 -0.00352 -0.00354 3.13346 D30 -0.00399 -0.00012 0.00000 -0.00228 -0.00229 -0.00628 D31 0.00339 0.00066 0.00000 0.00128 0.00128 0.00467 D32 -3.13951 -0.00023 0.00000 -0.00069 -0.00068 -3.14019 D33 -3.13878 0.00074 0.00000 0.00009 0.00008 -3.13870 D34 0.00151 -0.00015 0.00000 -0.00187 -0.00188 -0.00037 D35 -0.85356 -0.00057 0.00000 -0.41760 -0.41407 -1.26764 D36 -3.04886 -0.00145 0.00000 -0.38169 -0.38378 2.85055 D37 -1.96071 -0.00005 0.00000 0.38918 0.40489 -1.55582 D38 -1.45839 0.00003 0.00000 0.30492 0.28921 -1.16918 Item Value Threshold Converged? Maximum Force 0.017046 0.000450 NO RMS Force 0.003665 0.000300 NO Maximum Displacement 0.865019 0.001800 NO RMS Displacement 0.136944 0.001200 NO Predicted change in Energy= 2.408503D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725369 -0.196709 0.018812 2 6 0 0.207827 0.815210 0.525560 3 6 0 -0.141608 2.228261 0.297100 4 6 0 -1.405480 2.519596 -0.384746 5 6 0 -2.230675 1.537002 -0.805952 6 6 0 -1.877226 0.142804 -0.599652 7 1 0 -0.456051 -1.239052 0.185061 8 1 0 -1.648949 3.571761 -0.536716 9 1 0 -3.172122 1.750847 -1.307466 10 1 0 -2.577234 -0.611094 -0.959630 11 6 0 1.390675 0.441984 1.081668 12 1 0 1.996399 1.095371 1.697482 13 1 0 1.682910 -0.594007 1.184248 14 6 0 0.730086 3.226432 0.585822 15 1 0 0.570430 4.252942 0.281439 16 1 0 1.628011 3.107954 1.181707 17 8 0 2.149082 2.507080 -0.970060 18 16 0 2.912822 1.308581 -0.776041 19 8 0 4.189468 1.108063 -0.182558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466843 0.000000 3 C 2.509721 1.473436 0.000000 4 C 2.829085 2.517211 1.465321 0.000000 5 C 2.439658 2.870575 2.461456 1.350500 0.000000 6 C 1.350756 2.462860 2.857563 2.432667 1.453022 7 H 1.089335 2.185558 3.483344 3.918358 3.440621 8 H 3.919563 3.489216 2.184564 1.090607 2.133339 9 H 3.396849 3.957203 3.462163 2.136213 1.087919 10 H 2.135056 3.463625 3.946338 3.391861 2.181293 11 C 2.452598 1.359295 2.480771 3.779594 4.228043 12 H 3.448975 2.156590 2.795636 4.235194 4.932582 13 H 2.704792 2.143743 3.475787 4.657727 4.880394 14 C 3.762678 2.467869 1.356302 2.449952 3.682025 15 H 4.641924 3.465412 2.146293 2.711552 4.050300 16 H 4.220370 2.775631 2.165165 3.464392 4.616073 17 O 4.068269 2.977881 2.632621 3.602452 4.488903 18 S 4.016731 3.042134 3.365558 4.501933 5.148653 19 O 5.089068 4.054709 4.499237 5.773799 6.464584 6 7 8 9 10 6 C 0.000000 7 H 2.131910 0.000000 8 H 3.437123 5.008781 0.000000 9 H 2.182557 4.306294 2.495965 0.000000 10 H 1.089935 2.490796 4.305444 2.460416 0.000000 11 C 3.687212 2.653335 4.653385 5.314151 4.584777 12 H 4.603171 3.708296 4.940922 6.014396 5.557912 13 H 4.049662 2.447368 5.605054 5.939555 4.769206 14 C 4.208585 4.637680 2.653140 4.581388 5.296545 15 H 4.864214 5.587928 2.461509 4.774075 5.925106 16 H 4.924636 4.922710 3.729150 5.574853 6.008388 17 O 4.683819 4.706859 3.968170 5.385252 5.662259 18 S 4.933022 4.331680 5.097942 6.124095 5.818898 19 O 6.157149 5.217753 6.346838 7.474731 7.024785 11 12 13 14 15 11 C 0.000000 12 H 1.083070 0.000000 13 H 1.081296 1.793233 0.000000 14 C 2.904374 2.716754 3.982680 0.000000 15 H 3.979518 3.742835 5.054265 1.082526 0.000000 16 H 2.678382 2.110029 3.702369 1.084152 1.799988 17 O 3.008220 3.021922 3.804616 2.225261 2.665788 18 S 2.553234 2.646433 2.995874 3.208919 3.908238 19 O 3.142478 2.888644 3.323858 4.128586 4.816949 16 17 18 19 16 H 0.000000 17 O 2.294050 0.000000 18 S 2.953178 1.434344 0.000000 19 O 3.524464 2.596264 1.422061 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 -1.614599 -1.552360 0.055897 2 6 0 -0.628423 -0.641811 0.647493 3 6 0 -0.904206 0.802577 0.554208 4 6 0 -2.153018 1.221292 -0.087905 5 6 0 -3.029571 0.326326 -0.592426 6 6 0 -2.748857 -1.097455 -0.519481 7 1 0 -1.399632 -2.618204 0.122355 8 1 0 -2.341618 2.294231 -0.139429 9 1 0 -3.959948 0.634477 -1.064665 10 1 0 -3.488280 -1.777224 -0.942712 11 6 0 0.534851 -1.126019 1.157413 12 1 0 1.175577 -0.565188 1.826726 13 1 0 0.772858 -2.180791 1.160896 14 6 0 0.019230 1.722991 0.927919 15 1 0 -0.087433 2.780311 0.721620 16 1 0 0.911387 1.503105 1.503325 17 8 0 1.394404 1.079547 -0.698937 18 16 0 2.095036 -0.169737 -0.623135 19 8 0 3.361105 -0.490568 -0.060644 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9994140 0.6577401 0.5765725 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 335.1317184934 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: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-TS-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998990 -0.043271 -0.000935 0.012098 Ang= -5.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.438467188241E-02 A.U. after 17 cycles NFock= 16 Conv=0.48D-08 -V/T= 0.9999 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 -0.000750228 -0.000310302 -0.000688350 2 6 0.004196770 -0.001423388 0.000579640 3 6 0.001268703 0.001411103 0.000997092 4 6 -0.000648494 -0.000258413 -0.000218500 5 6 0.000126238 0.000688896 -0.000052163 6 6 0.000347116 -0.000651079 0.000394840 7 1 0.000123386 0.000007538 -0.000133237 8 1 -0.000013081 -0.000034292 0.000077851 9 1 0.000011753 -0.000028524 0.000014482 10 1 0.000030060 0.000051051 -0.000019793 11 6 -0.004910650 -0.000606243 0.004569822 12 1 0.001090390 0.000295298 -0.002803906 13 1 0.000277269 0.000450119 -0.000728632 14 6 -0.004037427 0.001577651 0.003390435 15 1 -0.000773153 -0.000126769 0.000085357 16 1 -0.001305510 -0.000290436 -0.000743954 17 8 0.007910421 -0.001432696 -0.003119315 18 16 -0.001455752 0.000860849 -0.001124040 19 8 -0.001487811 -0.000180363 -0.000477629 ------------------------------------------------------------------- Cartesian Forces: Max 0.007910421 RMS 0.001859043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006037303 RMS 0.001182218 Search for a saddle point. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- 0.00046 0.00331 0.00354 0.00797 0.00985 Eigenvalues --- 0.01171 0.01665 0.01838 0.02024 0.02228 Eigenvalues --- 0.02287 0.02468 0.02811 0.02895 0.03052 Eigenvalues --- 0.03410 0.05549 0.07104 0.08101 0.08250 Eigenvalues --- 0.09082 0.10378 0.10692 0.10937 0.11142 Eigenvalues --- 0.11211 0.12254 0.14677 0.14824 0.16295 Eigenvalues --- 0.16930 0.20637 0.25593 0.26211 0.26396 Eigenvalues --- 0.26549 0.27342 0.27437 0.27676 0.28003 Eigenvalues --- 0.36234 0.39377 0.39974 0.43696 0.47354 Eigenvalues --- 0.50151 0.64690 0.65321 0.70558 0.71681 Eigenvalues --- 0.87577 Eigenvectors required to have negative eigenvalues: R17 D15 D22 R18 D11 1 -0.69099 0.25762 -0.24921 -0.21226 -0.20484 D25 D13 A26 D2 D4 1 -0.18637 0.18083 -0.17292 0.15439 0.15235 RFO step: Lambda0=5.986672277D-03 Lambda=-4.01018374D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.452 Iteration 1 RMS(Cart)= 0.08599693 RMS(Int)= 0.00799538 Iteration 2 RMS(Cart)= 0.01398559 RMS(Int)= 0.00055184 Iteration 3 RMS(Cart)= 0.00013887 RMS(Int)= 0.00054381 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00054381 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77193 0.00066 0.00000 -0.00226 -0.00236 2.76957 R2 2.55256 -0.00039 0.00000 0.00178 0.00191 2.55447 R3 2.05854 0.00000 0.00000 0.00012 0.00012 2.05866 R4 2.78439 0.00183 0.00000 -0.00891 -0.00914 2.77525 R5 2.56870 -0.00270 0.00000 0.00643 0.00643 2.57512 R6 2.76905 0.00038 0.00000 -0.00459 -0.00471 2.76435 R7 2.56304 -0.00086 0.00000 0.00932 0.00932 2.57235 R8 2.55207 -0.00025 0.00000 0.00224 0.00234 2.55442 R9 2.06095 -0.00004 0.00000 0.00014 0.00014 2.06108 R10 2.74581 0.00055 0.00000 -0.00342 -0.00318 2.74263 R11 2.05587 -0.00002 0.00000 -0.00041 -0.00041 2.05545 R12 2.05968 -0.00005 0.00000 0.00010 0.00010 2.05978 R13 2.04671 -0.00081 0.00000 0.00095 0.00095 2.04766 R14 2.04335 -0.00043 0.00000 0.00053 0.00053 2.04389 R15 2.04568 -0.00003 0.00000 0.00010 0.00010 2.04577 R16 2.04875 -0.00160 0.00000 -0.00068 -0.00033 2.04842 R17 4.20513 0.00604 0.00000 -0.24825 -0.24855 3.95658 R18 4.33513 0.00072 0.00000 -0.09298 -0.09287 4.24226 R19 2.71052 -0.00235 0.00000 0.01231 0.01231 2.72283 R20 2.68731 -0.00151 0.00000 0.00261 0.00261 2.68991 A1 2.12621 0.00010 0.00000 0.00082 0.00026 2.12647 A2 2.03766 -0.00009 0.00000 0.00002 0.00030 2.03797 A3 2.11907 -0.00001 0.00000 -0.00082 -0.00053 2.11853 A4 2.04558 -0.00030 0.00000 0.00017 -0.00093 2.04465 A5 2.10079 -0.00026 0.00000 -0.00197 -0.00163 2.09916 A6 2.13309 0.00058 0.00000 -0.00071 -0.00038 2.13271 A7 2.05711 -0.00024 0.00000 0.00327 0.00220 2.05932 A8 2.11807 0.00011 0.00000 -0.00352 -0.00312 2.11495 A9 2.10259 0.00019 0.00000 -0.00211 -0.00170 2.10088 A10 2.12645 0.00008 0.00000 0.00013 -0.00049 2.12596 A11 2.03667 -0.00005 0.00000 0.00131 0.00160 2.03827 A12 2.12007 -0.00002 0.00000 -0.00144 -0.00115 2.11892 A13 2.10042 0.00021 0.00000 -0.00177 -0.00203 2.09839 A14 2.12884 -0.00008 0.00000 -0.00023 -0.00011 2.12873 A15 2.05393 -0.00013 0.00000 0.00201 0.00214 2.05607 A16 2.11019 0.00015 0.00000 -0.00055 -0.00079 2.10940 A17 2.12356 -0.00005 0.00000 -0.00090 -0.00079 2.12277 A18 2.04943 -0.00010 0.00000 0.00145 0.00157 2.05100 A19 2.15753 0.00048 0.00000 -0.00117 -0.00139 2.15614 A20 2.13775 0.00019 0.00000 -0.00533 -0.00554 2.13220 A21 1.95294 0.00007 0.00000 -0.00304 -0.00327 1.94967 A22 2.14507 0.00101 0.00000 -0.00159 -0.00130 2.14377 A23 2.17594 -0.00126 0.00000 -0.00571 -0.00669 2.16924 A24 1.59388 0.00340 0.00000 0.04899 0.04941 1.64329 A25 1.96094 0.00022 0.00000 0.00579 0.00602 1.96696 A26 1.77623 -0.00153 0.00000 -0.09297 -0.09299 1.68324 A27 2.11189 -0.00046 0.00000 0.03364 0.03081 2.14271 A28 1.78537 0.00082 0.00000 0.06869 0.07181 1.85717 A29 2.28140 0.00099 0.00000 -0.00898 -0.00898 2.27242 D1 -0.03134 -0.00003 0.00000 0.06600 0.06595 0.03461 D2 -3.08233 -0.00043 0.00000 0.09657 0.09651 -2.98582 D3 3.13370 -0.00003 0.00000 0.06467 0.06466 -3.08482 D4 0.08271 -0.00043 0.00000 0.09524 0.09522 0.17793 D5 0.01570 -0.00010 0.00000 -0.00251 -0.00251 0.01319 D6 -3.12249 -0.00002 0.00000 -0.00134 -0.00130 -3.12379 D7 3.13276 -0.00010 0.00000 -0.00110 -0.00115 3.13161 D8 -0.00544 -0.00002 0.00000 0.00006 0.00007 -0.00537 D9 0.02711 0.00022 0.00000 -0.09715 -0.09716 -0.07004 D10 -3.00333 -0.00040 0.00000 -0.07292 -0.07292 -3.07625 D11 3.07630 0.00058 0.00000 -0.12839 -0.12841 2.94789 D12 0.04586 -0.00004 0.00000 -0.10416 -0.10417 -0.05832 D13 -2.85166 -0.00228 0.00000 0.05483 0.05476 -2.79690 D14 -0.01411 0.00086 0.00000 0.01377 0.01376 -0.00034 D15 0.38519 -0.00266 0.00000 0.08692 0.08693 0.47212 D16 -3.06044 0.00049 0.00000 0.04587 0.04593 -3.01451 D17 -0.00860 -0.00030 0.00000 0.07084 0.07086 0.06226 D18 3.13323 -0.00027 0.00000 0.06157 0.06162 -3.08833 D19 3.02288 0.00031 0.00000 0.04673 0.04673 3.06960 D20 -0.11848 0.00034 0.00000 0.03747 0.03749 -0.08099 D21 2.96094 0.00148 0.00000 -0.06075 -0.06075 2.90018 D22 -0.23823 0.00088 0.00000 -0.09573 -0.09553 -0.33376 D23 1.12922 0.00083 0.00000 0.01869 0.01843 1.14765 D24 -0.06664 0.00087 0.00000 -0.03622 -0.03618 -0.10282 D25 3.01738 0.00027 0.00000 -0.07120 -0.07096 2.94642 D26 -1.89835 0.00022 0.00000 0.04321 0.04300 -1.85536 D27 -0.00789 0.00017 0.00000 -0.00702 -0.00693 -0.01482 D28 3.13555 0.00009 0.00000 -0.00865 -0.00857 3.12698 D29 3.13346 0.00014 0.00000 0.00269 0.00273 3.13619 D30 -0.00628 0.00006 0.00000 0.00106 0.00109 -0.00519 D31 0.00467 0.00004 0.00000 -0.02905 -0.02898 -0.02432 D32 -3.14019 -0.00004 0.00000 -0.03017 -0.03015 3.11284 D33 -3.13870 0.00012 0.00000 -0.02749 -0.02741 3.11707 D34 -0.00037 0.00004 0.00000 -0.02861 -0.02858 -0.02895 D35 -1.26764 0.00407 0.00000 0.17698 0.17569 -1.09194 D36 2.85055 0.00237 0.00000 0.18122 0.18128 3.03182 D37 -1.55582 0.00013 0.00000 -0.16160 -0.16182 -1.71764 D38 -1.16918 0.00037 0.00000 -0.09365 -0.09343 -1.26261 Item Value Threshold Converged? Maximum Force 0.006037 0.000450 NO RMS Force 0.001182 0.000300 NO Maximum Displacement 0.309181 0.001800 NO RMS Displacement 0.089518 0.001200 NO Predicted change in Energy= 1.181245D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.748570 -0.200949 0.079702 2 6 0 0.210474 0.810165 0.533408 3 6 0 -0.138681 2.217434 0.300021 4 6 0 -1.365330 2.506363 -0.442760 5 6 0 -2.201905 1.524303 -0.846370 6 6 0 -1.888830 0.135641 -0.563557 7 1 0 -0.509477 -1.239743 0.304486 8 1 0 -1.579207 3.555729 -0.649323 9 1 0 -3.121343 1.737137 -1.387133 10 1 0 -2.607567 -0.618123 -0.885004 11 6 0 1.429121 0.434487 1.013729 12 1 0 2.048745 1.068974 1.636329 13 1 0 1.728159 -0.602993 1.077168 14 6 0 0.724826 3.220067 0.619446 15 1 0 0.599537 4.236539 0.268647 16 1 0 1.554893 3.114713 1.308576 17 8 0 2.149386 2.653353 -0.806449 18 16 0 2.824850 1.381123 -0.771076 19 8 0 4.113911 1.038806 -0.273763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465594 0.000000 3 C 2.503813 1.468599 0.000000 4 C 2.825402 2.512598 1.462830 0.000000 5 C 2.438501 2.869382 2.459987 1.351740 0.000000 6 C 1.351765 2.462802 2.853533 2.430837 1.451337 7 H 1.089397 2.184687 3.477007 3.914610 3.439292 8 H 3.915873 3.484240 2.183438 1.090679 2.133840 9 H 3.396740 3.955852 3.460267 2.137085 1.087700 10 H 2.135547 3.463128 3.942089 3.391334 2.180835 11 C 2.453268 1.362697 2.479169 3.771338 4.222797 12 H 3.443945 2.159318 2.808827 4.247894 4.943596 13 H 2.700142 2.143842 3.470426 4.641977 4.865264 14 C 3.763718 2.465682 1.361231 2.450798 3.686460 15 H 4.641594 3.458542 2.150055 2.712990 4.055560 16 H 4.220153 2.778362 2.165753 3.459042 4.613755 17 O 4.162986 2.991979 2.578672 3.536539 4.495563 18 S 3.999513 2.977018 3.260242 4.351042 5.029357 19 O 5.030473 3.992572 4.450048 5.674889 6.360277 6 7 8 9 10 6 C 0.000000 7 H 2.132556 0.000000 8 H 3.435145 5.005059 0.000000 9 H 2.182237 4.306418 2.495961 0.000000 10 H 1.089987 2.490638 4.305126 2.462388 0.000000 11 C 3.685911 2.657863 4.643052 5.307332 4.583452 12 H 4.605986 3.694384 4.956832 6.026407 5.557396 13 H 4.039823 2.451429 5.586986 5.921712 4.759083 14 C 4.212408 4.638169 2.651606 4.584590 5.300936 15 H 4.868460 5.587563 2.460305 4.778449 5.931625 16 H 4.923310 4.922510 3.721619 5.570615 6.005992 17 O 4.764983 4.843544 3.839450 5.381193 5.773849 18 S 4.879864 4.375330 4.913191 5.988613 5.789742 19 O 6.077219 5.186702 6.235987 7.353650 6.949626 11 12 13 14 15 11 C 0.000000 12 H 1.083576 0.000000 13 H 1.081579 1.791901 0.000000 14 C 2.900163 2.722868 3.978941 0.000000 15 H 3.962191 3.742222 5.034736 1.082577 0.000000 16 H 2.699326 2.129873 3.728929 1.083979 1.803511 17 O 2.958917 2.913339 3.785397 2.093731 2.462589 18 S 2.455547 2.548602 2.924971 3.118552 3.766489 19 O 3.038246 2.813232 3.195674 4.128149 4.782314 16 17 18 19 16 H 0.000000 17 O 2.244907 0.000000 18 S 2.990498 1.440857 0.000000 19 O 3.655374 2.598052 1.423440 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 -1.648643 -1.548092 0.107270 2 6 0 -0.619423 -0.655092 0.646921 3 6 0 -0.870437 0.789034 0.555953 4 6 0 -2.077046 1.233545 -0.141455 5 6 0 -2.981857 0.356009 -0.629768 6 6 0 -2.765325 -1.072006 -0.487398 7 1 0 -1.481725 -2.617961 0.226877 8 1 0 -2.217994 2.310378 -0.242175 9 1 0 -3.886466 0.683917 -1.136964 10 1 0 -3.536296 -1.739105 -0.872955 11 6 0 0.572036 -1.159399 1.074757 12 1 0 1.237081 -0.633439 1.749454 13 1 0 0.798161 -2.216262 1.033264 14 6 0 0.062320 1.693400 0.962201 15 1 0 0.006835 2.745621 0.713751 16 1 0 0.885910 1.463801 1.628530 17 8 0 1.437785 1.172385 -0.527883 18 16 0 2.022902 -0.140777 -0.624392 19 8 0 3.287004 -0.618498 -0.177167 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9935969 0.6798166 0.5875134 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 336.5956222980 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: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-TS-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999912 -0.011224 -0.002777 0.006526 Ang= -1.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.332953607926E-02 A.U. after 17 cycles NFock= 16 Conv=0.30D-08 -V/T= 0.9999 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 0.000413119 -0.000029152 -0.000175974 2 6 -0.001480401 0.000990459 -0.002332151 3 6 -0.002163917 -0.003382526 0.000117064 4 6 0.000370966 -0.000005263 0.000958463 5 6 -0.000081500 -0.000688608 -0.000214492 6 6 -0.000484187 0.000434362 0.000103739 7 1 0.000191120 0.000019768 -0.000264326 8 1 -0.000046001 -0.000022816 0.000144776 9 1 0.000028667 -0.000035463 0.000030542 10 1 0.000049627 0.000037615 -0.000087051 11 6 0.000102929 0.000298692 0.003609413 12 1 0.000471111 0.000273989 -0.001115069 13 1 0.000061585 0.000081515 -0.000103210 14 6 0.000943429 0.002904353 0.001536560 15 1 -0.001603250 0.000717778 0.000784777 16 1 -0.000609322 -0.000329177 0.000216561 17 8 0.004133156 0.001694122 -0.002550455 18 16 -0.000303635 -0.002817249 -0.000713935 19 8 0.000006505 -0.000142396 0.000054769 ------------------------------------------------------------------- Cartesian Forces: Max 0.004133156 RMS 0.001275526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004226706 RMS 0.000931754 Search for a saddle point. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.00481 0.00323 0.00566 0.00799 0.00985 Eigenvalues --- 0.01171 0.01695 0.01842 0.02037 0.02228 Eigenvalues --- 0.02286 0.02475 0.02811 0.02959 0.03053 Eigenvalues --- 0.03429 0.05552 0.07104 0.08095 0.08241 Eigenvalues --- 0.09068 0.10378 0.10692 0.10937 0.11141 Eigenvalues --- 0.11210 0.12233 0.14676 0.14813 0.16277 Eigenvalues --- 0.16905 0.20630 0.25571 0.26209 0.26395 Eigenvalues --- 0.26549 0.27326 0.27426 0.27671 0.28003 Eigenvalues --- 0.36240 0.39371 0.39967 0.43680 0.47355 Eigenvalues --- 0.50152 0.64702 0.65310 0.70556 0.71679 Eigenvalues --- 0.87554 Eigenvectors required to have negative eigenvalues: R17 D15 D22 R18 D13 1 -0.68830 0.28948 -0.28411 -0.26651 0.22014 D25 D11 D37 D21 D4 1 -0.21034 -0.15580 -0.14317 -0.12271 0.11956 RFO step: Lambda0=2.184345119D-03 Lambda=-2.08108374D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.711 Iteration 1 RMS(Cart)= 0.05343889 RMS(Int)= 0.00475949 Iteration 2 RMS(Cart)= 0.01061341 RMS(Int)= 0.00064810 Iteration 3 RMS(Cart)= 0.00012356 RMS(Int)= 0.00064499 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00064499 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76957 -0.00021 0.00000 -0.00913 -0.00912 2.76046 R2 2.55447 0.00029 0.00000 0.00512 0.00510 2.55956 R3 2.05866 -0.00003 0.00000 -0.00042 -0.00042 2.05824 R4 2.77525 -0.00195 0.00000 -0.02319 -0.02316 2.75209 R5 2.57512 0.00123 0.00000 0.02040 0.02040 2.59553 R6 2.76435 -0.00066 0.00000 -0.00829 -0.00827 2.75608 R7 2.57235 0.00296 0.00000 0.02135 0.02135 2.59370 R8 2.55442 0.00051 0.00000 0.00517 0.00516 2.55958 R9 2.06108 -0.00004 0.00000 0.00000 0.00000 2.06108 R10 2.74263 -0.00029 0.00000 -0.00728 -0.00731 2.73532 R11 2.05545 -0.00005 0.00000 -0.00035 -0.00035 2.05510 R12 2.05978 -0.00003 0.00000 0.00042 0.00042 2.06020 R13 2.04766 -0.00021 0.00000 0.00340 0.00340 2.05106 R14 2.04389 -0.00007 0.00000 0.00318 0.00318 2.04706 R15 2.04577 0.00061 0.00000 0.00433 0.00433 2.05011 R16 2.04842 -0.00072 0.00000 -0.00136 -0.00084 2.04758 R17 3.95658 0.00423 0.00000 -0.18551 -0.18603 3.77055 R18 4.24226 0.00106 0.00000 -0.18937 -0.18915 4.05311 R19 2.72283 0.00246 0.00000 0.02983 0.02983 2.75266 R20 2.68991 0.00006 0.00000 0.01040 0.01040 2.70031 A1 2.12647 -0.00036 0.00000 -0.00447 -0.00446 2.12201 A2 2.03797 0.00013 0.00000 0.00415 0.00414 2.04211 A3 2.11853 0.00023 0.00000 0.00023 0.00022 2.11876 A4 2.04465 0.00049 0.00000 0.00684 0.00687 2.05152 A5 2.09916 0.00127 0.00000 0.00414 0.00406 2.10322 A6 2.13271 -0.00172 0.00000 -0.01269 -0.01274 2.11996 A7 2.05932 0.00035 0.00000 0.00206 0.00198 2.06130 A8 2.11495 -0.00198 0.00000 -0.00138 -0.00156 2.11339 A9 2.10088 0.00165 0.00000 -0.00442 -0.00460 2.09629 A10 2.12596 -0.00024 0.00000 -0.00201 -0.00198 2.12398 A11 2.03827 0.00010 0.00000 0.00441 0.00440 2.04267 A12 2.11892 0.00015 0.00000 -0.00242 -0.00244 2.11648 A13 2.09839 -0.00006 0.00000 -0.00187 -0.00189 2.09650 A14 2.12873 0.00006 0.00000 -0.00139 -0.00138 2.12735 A15 2.05607 0.00000 0.00000 0.00326 0.00326 2.05933 A16 2.10940 -0.00015 0.00000 -0.00116 -0.00119 2.10822 A17 2.12277 0.00011 0.00000 -0.00181 -0.00180 2.12097 A18 2.05100 0.00004 0.00000 0.00298 0.00299 2.05399 A19 2.15614 0.00019 0.00000 -0.01118 -0.01262 2.14352 A20 2.13220 0.00010 0.00000 -0.01138 -0.01282 2.11938 A21 1.94967 0.00002 0.00000 -0.00538 -0.00695 1.94272 A22 2.14377 0.00057 0.00000 -0.01823 -0.01938 2.12439 A23 2.16924 -0.00082 0.00000 -0.00334 -0.00472 2.16452 A24 1.64329 0.00054 0.00000 0.07687 0.07767 1.72097 A25 1.96696 0.00020 0.00000 0.01570 0.01552 1.98248 A26 1.68324 0.00111 0.00000 0.00013 0.00060 1.68384 A27 2.14271 -0.00106 0.00000 0.01884 0.01595 2.15866 A28 1.85717 -0.00005 0.00000 0.07889 0.08246 1.93963 A29 2.27242 0.00032 0.00000 -0.03287 -0.03287 2.23955 D1 0.03461 -0.00030 0.00000 0.00190 0.00188 0.03650 D2 -2.98582 -0.00057 0.00000 0.01821 0.01829 -2.96753 D3 -3.08482 -0.00022 0.00000 0.00633 0.00630 -3.07852 D4 0.17793 -0.00049 0.00000 0.02263 0.02272 0.20064 D5 0.01319 0.00001 0.00000 0.00394 0.00397 0.01716 D6 -3.12379 0.00003 0.00000 0.00421 0.00421 -3.11958 D7 3.13161 -0.00007 0.00000 -0.00064 -0.00060 3.13101 D8 -0.00537 -0.00005 0.00000 -0.00038 -0.00036 -0.00573 D9 -0.07004 0.00044 0.00000 -0.00910 -0.00913 -0.07917 D10 -3.07625 0.00017 0.00000 0.02258 0.02261 -3.05364 D11 2.94789 0.00094 0.00000 -0.02446 -0.02443 2.92346 D12 -0.05832 0.00067 0.00000 0.00723 0.00731 -0.05101 D13 -2.79690 -0.00081 0.00000 0.08380 0.08358 -2.71332 D14 -0.00034 0.00033 0.00000 -0.02076 -0.02046 -0.02081 D15 0.47212 -0.00127 0.00000 0.09949 0.09919 0.57131 D16 -3.01451 -0.00012 0.00000 -0.00508 -0.00485 -3.01936 D17 0.06226 -0.00034 0.00000 0.01090 0.01092 0.07318 D18 -3.08833 -0.00019 0.00000 0.00858 0.00859 -3.07975 D19 3.06960 -0.00037 0.00000 -0.02028 -0.02026 3.04934 D20 -0.08099 -0.00022 0.00000 -0.02260 -0.02259 -0.10358 D21 2.90018 0.00117 0.00000 -0.03412 -0.03441 2.86577 D22 -0.33376 0.00052 0.00000 -0.11767 -0.11719 -0.45095 D23 1.14765 -0.00064 0.00000 -0.08223 -0.08232 1.06533 D24 -0.10282 0.00101 0.00000 -0.00219 -0.00255 -0.10537 D25 2.94642 0.00036 0.00000 -0.08574 -0.08533 2.86109 D26 -1.85536 -0.00080 0.00000 -0.05030 -0.05046 -1.90582 D27 -0.01482 0.00006 0.00000 -0.00533 -0.00533 -0.02015 D28 3.12698 0.00013 0.00000 -0.00335 -0.00335 3.12363 D29 3.13619 -0.00010 0.00000 -0.00294 -0.00294 3.13325 D30 -0.00519 -0.00003 0.00000 -0.00096 -0.00096 -0.00615 D31 -0.02432 0.00013 0.00000 -0.00210 -0.00210 -0.02642 D32 3.11284 0.00011 0.00000 -0.00237 -0.00235 3.11050 D33 3.11707 0.00007 0.00000 -0.00400 -0.00400 3.11307 D34 -0.02895 0.00005 0.00000 -0.00426 -0.00425 -0.03320 D35 -1.09194 0.00262 0.00000 0.21807 0.21789 -0.87405 D36 3.03182 0.00175 0.00000 0.22248 0.22137 -3.02999 D37 -1.71764 0.00003 0.00000 -0.22981 -0.22895 -1.94659 D38 -1.26261 0.00012 0.00000 -0.14255 -0.14341 -1.40603 Item Value Threshold Converged? Maximum Force 0.004227 0.000450 NO RMS Force 0.000932 0.000300 NO Maximum Displacement 0.295029 0.001800 NO RMS Displacement 0.054254 0.001200 NO Predicted change in Energy= 6.212142D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.736648 -0.198289 0.074344 2 6 0 0.211764 0.819867 0.519005 3 6 0 -0.143639 2.214477 0.296100 4 6 0 -1.367915 2.501863 -0.442579 5 6 0 -2.206002 1.515733 -0.842258 6 6 0 -1.886103 0.132297 -0.561293 7 1 0 -0.490702 -1.235196 0.299370 8 1 0 -1.586705 3.549825 -0.651106 9 1 0 -3.127892 1.727617 -1.378833 10 1 0 -2.602837 -0.627058 -0.874716 11 6 0 1.456849 0.461343 0.974753 12 1 0 2.035535 1.080109 1.653199 13 1 0 1.759186 -0.577167 1.034249 14 6 0 0.736146 3.225880 0.590848 15 1 0 0.598970 4.231160 0.206739 16 1 0 1.521921 3.148730 1.332906 17 8 0 2.210762 2.709968 -0.650326 18 16 0 2.769268 1.366846 -0.727143 19 8 0 4.071037 0.925019 -0.337181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460770 0.000000 3 C 2.494448 1.456343 0.000000 4 C 2.820732 2.499829 1.458454 0.000000 5 C 2.436603 2.860570 2.457121 1.354469 0.000000 6 C 1.354463 2.457813 2.847240 2.428468 1.447471 7 H 1.089175 2.182884 3.467089 3.909681 3.437031 8 H 3.911168 3.472221 2.182382 1.090677 2.134853 9 H 3.396893 3.947037 3.456616 2.138585 1.087514 10 H 2.137106 3.458038 3.936087 3.391449 2.179469 11 C 2.461154 1.373493 2.468929 3.761894 4.222529 12 H 3.436871 2.163392 2.806655 4.242305 4.940417 13 H 2.700769 2.147486 3.458162 4.630358 4.860476 14 C 3.763088 2.463542 1.372529 2.453415 3.692510 15 H 4.628328 3.447370 2.150922 2.698280 4.042500 16 H 4.229379 2.793305 2.172990 3.452816 4.614698 17 O 4.203609 2.989283 2.585428 3.590738 4.579394 18 S 3.922177 2.897050 3.201645 4.299480 4.978829 19 O 4.954292 3.954504 4.452779 5.663899 6.324972 6 7 8 9 10 6 C 0.000000 7 H 2.134929 0.000000 8 H 3.431793 5.000105 0.000000 9 H 2.180701 4.306901 2.495052 0.000000 10 H 1.090211 2.491871 4.304518 2.464612 0.000000 11 C 3.693649 2.669709 4.630914 5.306851 4.591972 12 H 4.602344 3.684476 4.952772 6.022746 5.551511 13 H 4.041934 2.456633 5.573821 5.917645 4.761710 14 C 4.215908 4.635873 2.653870 4.588597 5.304886 15 H 4.854497 5.574676 2.444849 4.761435 5.918056 16 H 4.929654 4.933321 3.709547 5.567212 6.011971 17 O 4.841139 4.874849 3.889231 5.476949 5.861470 18 S 4.819139 4.295551 4.872954 5.944018 5.732097 19 O 6.013830 5.087356 6.244854 7.318045 6.873026 11 12 13 14 15 11 C 0.000000 12 H 1.085374 0.000000 13 H 1.083260 1.790540 0.000000 14 C 2.882614 2.724213 3.963128 0.000000 15 H 3.941741 3.753011 5.015066 1.084871 0.000000 16 H 2.711928 2.155361 3.745371 1.083534 1.814317 17 O 2.874993 2.827256 3.721153 1.995287 2.376228 18 S 2.332130 2.507311 2.811042 3.053963 3.713035 19 O 2.961443 2.851129 3.079292 4.156525 4.825108 16 17 18 19 16 H 0.000000 17 O 2.144813 0.000000 18 S 2.995795 1.456643 0.000000 19 O 3.772542 2.597061 1.428945 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 -1.619332 -1.546776 0.153637 2 6 0 -0.603583 -0.620969 0.648596 3 6 0 -0.872155 0.804667 0.520668 4 6 0 -2.083506 1.215420 -0.180047 5 6 0 -2.986650 0.311684 -0.629689 6 6 0 -2.752184 -1.104364 -0.442591 7 1 0 -1.437280 -2.609449 0.308187 8 1 0 -2.237582 2.286333 -0.317824 9 1 0 -3.898885 0.615208 -1.138008 10 1 0 -3.518926 -1.795436 -0.793427 11 6 0 0.621019 -1.085534 1.062132 12 1 0 1.244955 -0.549495 1.770229 13 1 0 0.857488 -2.142606 1.050578 14 6 0 0.073091 1.737763 0.866612 15 1 0 -0.004112 2.772438 0.549701 16 1 0 0.860220 1.563629 1.590594 17 8 0 1.498760 1.212066 -0.426555 18 16 0 1.970098 -0.155583 -0.597388 19 8 0 3.245285 -0.702397 -0.255662 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0130111 0.6932769 0.5917321 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.5858940755 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: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-TS-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999917 0.012684 -0.002146 -0.000387 Ang= 1.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.354333755831E-02 A.U. after 17 cycles NFock= 16 Conv=0.38D-08 -V/T= 0.9999 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 0.001478899 0.000619317 0.001060310 2 6 -0.004386292 0.002645792 -0.002547782 3 6 -0.004489238 -0.006089058 -0.003674539 4 6 0.001652775 0.000420761 0.001936936 5 6 -0.000420760 -0.002090324 -0.000335305 6 6 -0.001456103 0.001423330 -0.000310939 7 1 0.000262394 -0.000011018 -0.000443212 8 1 -0.000130265 -0.000015352 0.000213581 9 1 -0.000010888 -0.000011745 0.000072053 10 1 0.000113004 0.000017547 -0.000185318 11 6 0.005309817 0.000087174 0.000221740 12 1 -0.000016756 0.000140794 -0.000096237 13 1 0.000062469 0.000141360 -0.000047919 14 6 0.007838843 0.003062448 -0.001369236 15 1 -0.000483356 0.000693390 0.000948663 16 1 -0.000729818 0.000260309 0.002547116 17 8 -0.005004280 0.004710971 -0.000898194 18 16 0.001382312 -0.005623947 0.002289409 19 8 -0.000972760 -0.000381750 0.000618870 ------------------------------------------------------------------- Cartesian Forces: Max 0.007838843 RMS 0.002373501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.010952508 RMS 0.002460820 Search for a saddle point. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.01960 0.00479 0.00786 0.00951 0.01093 Eigenvalues --- 0.01266 0.01841 0.01895 0.02039 0.02238 Eigenvalues --- 0.02296 0.02492 0.02810 0.03002 0.03053 Eigenvalues --- 0.03453 0.05540 0.07138 0.08069 0.08228 Eigenvalues --- 0.09041 0.10378 0.10692 0.10937 0.11141 Eigenvalues --- 0.11210 0.12231 0.14676 0.14809 0.16251 Eigenvalues --- 0.16888 0.20619 0.25620 0.26207 0.26395 Eigenvalues --- 0.26549 0.27320 0.27423 0.27668 0.28003 Eigenvalues --- 0.36241 0.39367 0.39962 0.43669 0.47352 Eigenvalues --- 0.50153 0.64710 0.65308 0.70554 0.71678 Eigenvalues --- 0.87526 Eigenvectors required to have negative eigenvalues: R17 D22 D15 D25 R18 1 -0.70033 -0.29958 0.28430 -0.24578 -0.23856 D13 D37 D36 D38 D11 1 0.22074 -0.18895 0.13155 -0.11510 -0.10908 RFO step: Lambda0=1.126364626D-03 Lambda=-1.57149483D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04553234 RMS(Int)= 0.00102995 Iteration 2 RMS(Cart)= 0.00194549 RMS(Int)= 0.00013637 Iteration 3 RMS(Cart)= 0.00000598 RMS(Int)= 0.00013633 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013633 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76046 -0.00124 0.00000 -0.00034 -0.00036 2.76009 R2 2.55956 0.00130 0.00000 0.00007 0.00009 2.55965 R3 2.05824 -0.00002 0.00000 0.00001 0.00001 2.05825 R4 2.75209 -0.00394 0.00000 0.00339 0.00335 2.75544 R5 2.59553 0.00478 0.00000 -0.00121 -0.00121 2.59431 R6 2.75608 -0.00184 0.00000 -0.00096 -0.00097 2.75510 R7 2.59370 0.00420 0.00000 -0.00117 -0.00117 2.59253 R8 2.55958 0.00136 0.00000 0.00004 0.00007 2.55964 R9 2.06108 -0.00003 0.00000 -0.00006 -0.00006 2.06102 R10 2.73532 -0.00092 0.00000 0.00024 0.00028 2.73561 R11 2.05510 -0.00003 0.00000 0.00020 0.00020 2.05531 R12 2.06020 -0.00003 0.00000 -0.00009 -0.00009 2.06011 R13 2.05106 0.00001 0.00000 -0.00067 -0.00067 2.05039 R14 2.04706 -0.00012 0.00000 -0.00075 -0.00075 2.04631 R15 2.05011 0.00037 0.00000 -0.00065 -0.00065 2.04946 R16 2.04758 -0.00023 0.00000 -0.00046 -0.00063 2.04695 R17 3.77055 -0.00540 0.00000 0.13698 0.13693 3.90747 R18 4.05311 0.00173 0.00000 0.12320 0.12333 4.17644 R19 2.75266 0.00554 0.00000 -0.00228 -0.00228 2.75037 R20 2.70031 -0.00060 0.00000 -0.00217 -0.00217 2.69815 A1 2.12201 -0.00057 0.00000 -0.00042 -0.00056 2.12145 A2 2.04211 0.00025 0.00000 0.00026 0.00033 2.04243 A3 2.11876 0.00032 0.00000 0.00028 0.00035 2.11910 A4 2.05152 0.00048 0.00000 0.00117 0.00094 2.05246 A5 2.10322 0.00212 0.00000 0.00163 0.00169 2.10491 A6 2.11996 -0.00270 0.00000 -0.00105 -0.00098 2.11898 A7 2.06130 0.00142 0.00000 0.00082 0.00052 2.06182 A8 2.11339 -0.00643 0.00000 -0.00427 -0.00431 2.10908 A9 2.09629 0.00490 0.00000 0.00761 0.00760 2.10389 A10 2.12398 -0.00084 0.00000 -0.00015 -0.00026 2.12372 A11 2.04267 0.00043 0.00000 -0.00017 -0.00011 2.04256 A12 2.11648 0.00041 0.00000 0.00032 0.00037 2.11685 A13 2.09650 -0.00030 0.00000 0.00116 0.00111 2.09761 A14 2.12735 0.00016 0.00000 -0.00045 -0.00043 2.12692 A15 2.05933 0.00014 0.00000 -0.00071 -0.00068 2.05865 A16 2.10822 -0.00022 0.00000 0.00044 0.00037 2.10859 A17 2.12097 0.00012 0.00000 -0.00001 0.00002 2.12099 A18 2.05399 0.00010 0.00000 -0.00042 -0.00038 2.05361 A19 2.14352 -0.00018 0.00000 0.00366 0.00344 2.14696 A20 2.11938 0.00020 0.00000 0.00611 0.00588 2.12526 A21 1.94272 0.00004 0.00000 0.00479 0.00455 1.94727 A22 2.12439 0.00142 0.00000 0.00086 0.00108 2.12546 A23 2.16452 0.00009 0.00000 -0.00013 -0.00032 2.16420 A24 1.72097 -0.01095 0.00000 -0.03999 -0.03984 1.68112 A25 1.98248 -0.00134 0.00000 -0.00088 -0.00091 1.98158 A26 1.68384 0.00735 0.00000 0.04233 0.04235 1.72619 A27 2.15866 -0.00743 0.00000 -0.03059 -0.03068 2.12798 A28 1.93963 -0.00539 0.00000 -0.04188 -0.04190 1.89773 A29 2.23955 0.00109 0.00000 0.00848 0.00848 2.24802 D1 0.03650 -0.00015 0.00000 -0.03308 -0.03305 0.00345 D2 -2.96753 0.00086 0.00000 -0.04705 -0.04703 -3.01455 D3 -3.07852 -0.00047 0.00000 -0.03828 -0.03827 -3.11679 D4 0.20064 0.00053 0.00000 -0.05226 -0.05225 0.14839 D5 0.01716 0.00038 0.00000 0.00169 0.00168 0.01884 D6 -3.11958 -0.00009 0.00000 -0.00254 -0.00255 -3.12212 D7 3.13101 0.00071 0.00000 0.00712 0.00713 3.13814 D8 -0.00573 0.00025 0.00000 0.00289 0.00291 -0.00282 D9 -0.07917 -0.00039 0.00000 0.04698 0.04698 -0.03219 D10 -3.05364 -0.00020 0.00000 0.01796 0.01805 -3.03558 D11 2.92346 -0.00100 0.00000 0.06132 0.06131 2.98476 D12 -0.05101 -0.00081 0.00000 0.03230 0.03238 -0.01863 D13 -2.71332 -0.00049 0.00000 -0.05075 -0.05080 -2.76412 D14 -0.02081 -0.00033 0.00000 -0.00952 -0.00950 -0.03030 D15 0.57131 0.00028 0.00000 -0.06546 -0.06548 0.50583 D16 -3.01936 0.00044 0.00000 -0.02424 -0.02418 -3.04354 D17 0.07318 0.00061 0.00000 -0.03218 -0.03219 0.04100 D18 -3.07975 0.00039 0.00000 -0.03193 -0.03195 -3.11169 D19 3.04934 -0.00070 0.00000 -0.00463 -0.00453 3.04482 D20 -0.10358 -0.00092 0.00000 -0.00437 -0.00429 -0.10787 D21 2.86577 -0.00231 0.00000 0.03735 0.03736 2.90313 D22 -0.45095 -0.00117 0.00000 0.03616 0.03622 -0.41473 D23 1.06533 -0.00431 0.00000 0.01254 0.01246 1.07779 D24 -0.10537 -0.00176 0.00000 0.00842 0.00844 -0.09693 D25 2.86109 -0.00062 0.00000 0.00723 0.00730 2.86839 D26 -1.90582 -0.00376 0.00000 -0.01639 -0.01646 -1.92228 D27 -0.02015 -0.00033 0.00000 0.00056 0.00059 -0.01956 D28 3.12363 -0.00019 0.00000 0.00061 0.00062 3.12424 D29 3.13325 -0.00011 0.00000 0.00030 0.00035 3.13360 D30 -0.00615 0.00004 0.00000 0.00035 0.00037 -0.00578 D31 -0.02642 -0.00010 0.00000 0.01534 0.01534 -0.01108 D32 3.11050 0.00035 0.00000 0.01941 0.01941 3.12990 D33 3.11307 -0.00024 0.00000 0.01530 0.01531 3.12838 D34 -0.03320 0.00021 0.00000 0.01937 0.01938 -0.01382 D35 -0.87405 0.00121 0.00000 -0.06012 -0.06053 -0.93458 D36 -3.02999 0.00043 0.00000 -0.06243 -0.06218 -3.09218 D37 -1.94659 0.00149 0.00000 0.07153 0.07091 -1.87569 D38 -1.40603 0.00058 0.00000 0.03326 0.03389 -1.37214 Item Value Threshold Converged? Maximum Force 0.010953 0.000450 NO RMS Force 0.002461 0.000300 NO Maximum Displacement 0.161506 0.001800 NO RMS Displacement 0.044762 0.001200 NO Predicted change in Energy=-2.139987D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.710663 -0.192189 0.042483 2 6 0 0.219392 0.831557 0.511770 3 6 0 -0.142598 2.226319 0.288833 4 6 0 -1.383987 2.509293 -0.421424 5 6 0 -2.213179 1.518116 -0.827246 6 6 0 -1.867669 0.133932 -0.581760 7 1 0 -0.442452 -1.230125 0.235000 8 1 0 -1.622913 3.557749 -0.603536 9 1 0 -3.147646 1.726516 -1.343251 10 1 0 -2.570012 -0.629962 -0.915878 11 6 0 1.451366 0.482490 1.006859 12 1 0 2.028335 1.125289 1.663504 13 1 0 1.759769 -0.552121 1.090858 14 6 0 0.734696 3.237326 0.589431 15 1 0 0.580599 4.251109 0.236307 16 1 0 1.537676 3.147962 1.310929 17 8 0 2.212439 2.657987 -0.735791 18 16 0 2.759142 1.309133 -0.737352 19 8 0 4.040700 0.862642 -0.293659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460578 0.000000 3 C 2.496511 1.458115 0.000000 4 C 2.822513 2.501295 1.457939 0.000000 5 C 2.437032 2.860372 2.456520 1.354504 0.000000 6 C 1.354510 2.457298 2.848137 2.429402 1.447621 7 H 1.089179 2.182927 3.469844 3.911601 3.437538 8 H 3.913001 3.474208 2.181825 1.090647 2.135079 9 H 3.397141 3.947024 3.455982 2.138457 1.087621 10 H 2.137119 3.457599 3.937259 3.392059 2.179318 11 C 2.461622 1.372851 2.469255 3.766583 4.226742 12 H 3.444644 2.164497 2.795521 4.231587 4.934429 13 H 2.707707 2.150039 3.461499 4.641385 4.873327 14 C 3.761620 2.461563 1.371910 2.457778 3.694945 15 H 4.631180 3.449593 2.150709 2.706683 4.050381 16 H 4.221445 2.782492 2.171964 3.456162 4.614878 17 O 4.156169 2.977330 2.604302 3.613200 4.570969 18 S 3.860267 2.870316 3.211601 4.325009 4.977522 19 O 4.878639 3.905391 4.438344 5.670539 6.310734 6 7 8 9 10 6 C 0.000000 7 H 2.135180 0.000000 8 H 3.432623 5.002036 0.000000 9 H 2.180489 4.307049 2.495075 0.000000 10 H 1.090163 2.492233 4.304820 2.463594 0.000000 11 C 3.696105 2.667464 4.637001 5.312393 4.594121 12 H 4.604655 3.700458 4.938415 6.016047 5.556880 13 H 4.052977 2.458040 5.586102 5.932941 4.772845 14 C 4.216046 4.633509 2.661609 4.592426 5.304994 15 H 4.859464 5.575891 2.457957 4.771623 5.922730 16 H 4.925751 4.924041 3.717852 5.569328 6.008700 17 O 4.800193 4.807108 3.941699 5.474226 5.806451 18 S 4.776262 4.200417 4.927127 5.952433 5.673785 19 O 5.960104 4.975722 6.279820 7.315752 6.805625 11 12 13 14 15 11 C 0.000000 12 H 1.085019 0.000000 13 H 1.082861 1.792695 0.000000 14 C 2.876974 2.699599 3.957538 0.000000 15 H 3.943916 3.728750 5.019135 1.084527 0.000000 16 H 2.684148 2.110986 3.713270 1.083200 1.813213 17 O 2.889437 2.853011 3.721068 2.067746 2.479095 18 S 2.331499 2.516344 2.793808 3.094618 3.788044 19 O 2.922416 2.819412 3.020114 4.165169 4.871844 16 17 18 19 16 H 0.000000 17 O 2.210078 0.000000 18 S 3.011433 1.455435 0.000000 19 O 3.750003 2.600246 1.427799 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 -1.559297 -1.555427 0.146676 2 6 0 -0.579604 -0.598967 0.655277 3 6 0 -0.882782 0.819938 0.510735 4 6 0 -2.119128 1.193312 -0.165746 5 6 0 -2.995861 0.261643 -0.610734 6 6 0 -2.708408 -1.147188 -0.442884 7 1 0 -1.334527 -2.612683 0.280833 8 1 0 -2.314055 2.259251 -0.289386 9 1 0 -3.926507 0.537118 -1.101581 10 1 0 -3.447586 -1.861362 -0.806240 11 6 0 0.641818 -1.026513 1.113590 12 1 0 1.254370 -0.444772 1.794490 13 1 0 0.905563 -2.076457 1.138981 14 6 0 0.041592 1.774870 0.850993 15 1 0 -0.072197 2.811587 0.553553 16 1 0 0.848609 1.612978 1.555149 17 8 0 1.476263 1.203092 -0.523911 18 16 0 1.963241 -0.166127 -0.603811 19 8 0 3.229299 -0.690297 -0.202623 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9961592 0.6972979 0.5960458 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.5723007191 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: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-TS-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999918 0.011264 -0.000685 -0.005973 Ang= 1.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.367178768118E-02 A.U. after 16 cycles NFock= 15 Conv=0.30D-08 -V/T= 0.9999 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 0.000278265 0.000193109 0.000247791 2 6 -0.000923679 0.000305537 0.000242989 3 6 -0.000100274 -0.000639516 -0.000419524 4 6 0.000086637 0.000159402 0.000087801 5 6 -0.000011452 -0.000234414 -0.000079904 6 6 -0.000221592 0.000178779 -0.000011016 7 1 0.000056759 -0.000027877 -0.000128205 8 1 -0.000035855 0.000019479 0.000038030 9 1 -0.000040726 0.000010525 0.000036927 10 1 0.000015139 -0.000016847 -0.000046695 11 6 0.000505766 -0.000485965 -0.000660358 12 1 -0.000039698 0.000061080 0.000260507 13 1 -0.000107070 -0.000113483 0.000246803 14 6 -0.000062634 0.000537456 -0.000408096 15 1 0.000501278 -0.000102243 -0.000000039 16 1 0.000556543 -0.000160786 -0.000086681 17 8 -0.001596948 0.000562152 0.000385726 18 16 0.000598415 -0.000203675 0.000174618 19 8 0.000541128 -0.000042712 0.000119329 ------------------------------------------------------------------- Cartesian Forces: Max 0.001596948 RMS 0.000372144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001375793 RMS 0.000398964 Search for a saddle point. Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.01937 0.00275 0.00784 0.01002 0.01180 Eigenvalues --- 0.01258 0.01841 0.01986 0.02054 0.02238 Eigenvalues --- 0.02299 0.02503 0.02824 0.03016 0.03053 Eigenvalues --- 0.03458 0.05696 0.07141 0.08083 0.08243 Eigenvalues --- 0.09071 0.10378 0.10692 0.10937 0.11141 Eigenvalues --- 0.11211 0.12316 0.14677 0.14819 0.16287 Eigenvalues --- 0.16926 0.20668 0.25645 0.26210 0.26396 Eigenvalues --- 0.26552 0.27329 0.27428 0.27675 0.28003 Eigenvalues --- 0.36252 0.39374 0.39980 0.43692 0.47369 Eigenvalues --- 0.50164 0.64819 0.65323 0.70558 0.71689 Eigenvalues --- 0.87907 Eigenvectors required to have negative eigenvalues: R17 D22 D15 D25 D13 1 -0.68265 -0.30836 0.27675 -0.25236 0.21537 D37 R18 D36 D35 D38 1 -0.20642 -0.20137 0.18662 0.13385 -0.13095 RFO step: Lambda0=6.549710749D-06 Lambda=-2.38027377D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04867613 RMS(Int)= 0.00084808 Iteration 2 RMS(Cart)= 0.00151326 RMS(Int)= 0.00010223 Iteration 3 RMS(Cart)= 0.00000124 RMS(Int)= 0.00010223 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010223 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76009 -0.00020 0.00000 0.00007 0.00002 2.76011 R2 2.55965 0.00010 0.00000 0.00006 0.00008 2.55974 R3 2.05825 0.00002 0.00000 0.00009 0.00009 2.05834 R4 2.75544 0.00011 0.00000 0.00001 -0.00007 2.75537 R5 2.59431 0.00040 0.00000 0.00030 0.00030 2.59461 R6 2.75510 0.00009 0.00000 0.00145 0.00143 2.75653 R7 2.59253 0.00082 0.00000 -0.00028 -0.00028 2.59225 R8 2.55964 0.00006 0.00000 -0.00023 -0.00018 2.55946 R9 2.06102 0.00002 0.00000 -0.00005 -0.00005 2.06098 R10 2.73561 -0.00029 0.00000 -0.00027 -0.00019 2.73542 R11 2.05531 0.00002 0.00000 0.00007 0.00007 2.05538 R12 2.06011 0.00002 0.00000 0.00000 0.00000 2.06011 R13 2.05039 0.00017 0.00000 0.00054 0.00054 2.05093 R14 2.04631 0.00010 0.00000 -0.00039 -0.00039 2.04592 R15 2.04946 -0.00017 0.00000 -0.00161 -0.00161 2.04785 R16 2.04695 0.00069 0.00000 0.00192 0.00204 2.04899 R17 3.90747 -0.00023 0.00000 -0.02039 -0.02039 3.88709 R18 4.17644 -0.00074 0.00000 -0.07274 -0.07280 4.10364 R19 2.75037 0.00066 0.00000 -0.00035 -0.00035 2.75003 R20 2.69815 0.00054 0.00000 0.00037 0.00037 2.69852 A1 2.12145 0.00017 0.00000 0.00102 0.00079 2.12223 A2 2.04243 -0.00007 0.00000 0.00014 0.00026 2.04269 A3 2.11910 -0.00010 0.00000 -0.00109 -0.00098 2.11813 A4 2.05246 -0.00002 0.00000 -0.00044 -0.00079 2.05167 A5 2.10491 -0.00061 0.00000 -0.00306 -0.00288 2.10203 A6 2.11898 0.00062 0.00000 0.00338 0.00356 2.12253 A7 2.06182 -0.00020 0.00000 0.00043 0.00010 2.06192 A8 2.10908 0.00122 0.00000 0.00473 0.00489 2.11396 A9 2.10389 -0.00101 0.00000 -0.00433 -0.00418 2.09971 A10 2.12372 0.00018 0.00000 0.00058 0.00039 2.12411 A11 2.04256 -0.00008 0.00000 -0.00025 -0.00016 2.04240 A12 2.11685 -0.00010 0.00000 -0.00036 -0.00027 2.11658 A13 2.09761 -0.00006 0.00000 -0.00029 -0.00037 2.09724 A14 2.12692 0.00003 0.00000 0.00009 0.00013 2.12705 A15 2.05865 0.00004 0.00000 0.00020 0.00024 2.05889 A16 2.10859 -0.00006 0.00000 -0.00003 -0.00014 2.10845 A17 2.12099 0.00003 0.00000 -0.00012 -0.00008 2.12091 A18 2.05361 0.00004 0.00000 0.00016 0.00021 2.05381 A19 2.14696 -0.00011 0.00000 -0.00363 -0.00365 2.14331 A20 2.12526 -0.00005 0.00000 -0.00066 -0.00067 2.12459 A21 1.94727 0.00002 0.00000 0.00091 0.00089 1.94816 A22 2.12546 -0.00033 0.00000 0.00305 0.00299 2.12846 A23 2.16420 0.00009 0.00000 -0.00005 0.00000 2.16420 A24 1.68112 0.00127 0.00000 0.01203 0.01196 1.69308 A25 1.98158 0.00022 0.00000 -0.00150 -0.00154 1.98004 A26 1.72619 -0.00078 0.00000 0.00626 0.00621 1.73240 A27 2.12798 0.00113 0.00000 0.00771 0.00770 2.13568 A28 1.89773 0.00028 0.00000 -0.01974 -0.01967 1.87807 A29 2.24802 -0.00032 0.00000 -0.00232 -0.00232 2.24571 D1 0.00345 -0.00002 0.00000 -0.04303 -0.04304 -0.03959 D2 -3.01455 -0.00001 0.00000 -0.04227 -0.04229 -3.05684 D3 -3.11679 -0.00009 0.00000 -0.04678 -0.04678 3.11962 D4 0.14839 -0.00007 0.00000 -0.04601 -0.04603 0.10237 D5 0.01884 -0.00001 0.00000 0.00516 0.00516 0.02400 D6 -3.12212 -0.00003 0.00000 0.00019 0.00020 -3.12192 D7 3.13814 0.00006 0.00000 0.00908 0.00907 -3.13597 D8 -0.00282 0.00004 0.00000 0.00412 0.00411 0.00129 D9 -0.03219 0.00007 0.00000 0.05494 0.05493 0.02274 D10 -3.03558 0.00001 0.00000 0.04855 0.04851 -2.98707 D11 2.98476 -0.00005 0.00000 0.05368 0.05368 3.03844 D12 -0.01863 -0.00010 0.00000 0.04729 0.04726 0.02863 D13 -2.76412 0.00014 0.00000 -0.00307 -0.00308 -2.76721 D14 -0.03030 -0.00028 0.00000 -0.01323 -0.01324 -0.04355 D15 0.50583 0.00021 0.00000 -0.00198 -0.00197 0.50386 D16 -3.04354 -0.00021 0.00000 -0.01214 -0.01212 -3.05566 D17 0.04100 -0.00007 0.00000 -0.03165 -0.03167 0.00933 D18 -3.11169 -0.00011 0.00000 -0.03483 -0.03483 3.13666 D19 3.04482 0.00017 0.00000 -0.02453 -0.02456 3.02026 D20 -0.10787 0.00013 0.00000 -0.02771 -0.02773 -0.13560 D21 2.90313 0.00004 0.00000 -0.01528 -0.01528 2.88785 D22 -0.41473 -0.00013 0.00000 -0.00440 -0.00443 -0.41917 D23 1.07779 0.00022 0.00000 -0.03173 -0.03174 1.04605 D24 -0.09693 -0.00009 0.00000 -0.02222 -0.02219 -0.11912 D25 2.86839 -0.00025 0.00000 -0.01134 -0.01135 2.85704 D26 -1.92228 0.00009 0.00000 -0.03867 -0.03866 -1.96093 D27 -0.01956 0.00003 0.00000 -0.00671 -0.00671 -0.02627 D28 3.12424 -0.00001 0.00000 -0.00653 -0.00653 3.11772 D29 3.13360 0.00007 0.00000 -0.00340 -0.00342 3.13018 D30 -0.00578 0.00003 0.00000 -0.00322 -0.00323 -0.00901 D31 -0.01108 0.00001 0.00000 0.02079 0.02080 0.00972 D32 3.12990 0.00003 0.00000 0.02557 0.02557 -3.12771 D33 3.12838 0.00005 0.00000 0.02062 0.02062 -3.13418 D34 -0.01382 0.00007 0.00000 0.02540 0.02539 0.01158 D35 -0.93458 -0.00138 0.00000 -0.05156 -0.05146 -0.98604 D36 -3.09218 -0.00118 0.00000 -0.05936 -0.05936 3.13165 D37 -1.87569 -0.00010 0.00000 0.03185 0.03226 -1.84343 D38 -1.37214 -0.00008 0.00000 0.02541 0.02500 -1.34714 Item Value Threshold Converged? Maximum Force 0.001376 0.000450 NO RMS Force 0.000399 0.000300 NO Maximum Displacement 0.154189 0.001800 NO RMS Displacement 0.048592 0.001200 NO Predicted change in Energy=-1.206353D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.707500 -0.191640 0.010710 2 6 0 0.215051 0.829093 0.500938 3 6 0 -0.142043 2.224805 0.276299 4 6 0 -1.405134 2.512393 -0.394284 5 6 0 -2.240044 1.523653 -0.793962 6 6 0 -1.876218 0.137565 -0.589739 7 1 0 -0.422356 -1.231605 0.164274 8 1 0 -1.656302 3.562406 -0.548693 9 1 0 -3.192495 1.735498 -1.274547 10 1 0 -2.572260 -0.625354 -0.938932 11 6 0 1.436989 0.472738 1.015749 12 1 0 2.003178 1.113887 1.683761 13 1 0 1.734606 -0.563898 1.110328 14 6 0 0.746683 3.235540 0.541461 15 1 0 0.595951 4.243226 0.172402 16 1 0 1.567975 3.151859 1.244407 17 8 0 2.218128 2.623428 -0.759017 18 16 0 2.813816 1.297324 -0.693014 19 8 0 4.104967 0.922106 -0.212066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460588 0.000000 3 C 2.495894 1.458078 0.000000 4 C 2.821792 2.501984 1.458693 0.000000 5 C 2.436887 2.861236 2.457373 1.354410 0.000000 6 C 1.354555 2.457884 2.848501 2.428977 1.447520 7 H 1.089227 2.183141 3.469567 3.910929 3.437099 8 H 3.912291 3.474865 2.182376 1.090621 2.134813 9 H 3.397197 3.947821 3.456849 2.138478 1.087660 10 H 2.137115 3.457997 3.937785 3.391796 2.179360 11 C 2.459743 1.373009 2.471815 3.771743 4.230845 12 H 3.442568 2.162771 2.795901 4.229738 4.930716 13 H 2.704000 2.149611 3.463276 4.646008 4.876683 14 C 3.760573 2.464805 1.371762 2.455377 3.692487 15 H 4.625275 3.450990 2.151616 2.705782 4.046333 16 H 4.228331 2.788977 2.172746 3.454505 4.615953 17 O 4.132359 2.969755 2.607909 3.643266 4.591953 18 S 3.887404 2.897990 3.246059 4.400588 5.059933 19 O 4.944684 3.955815 4.469074 5.737894 6.399971 6 7 8 9 10 6 C 0.000000 7 H 2.134685 0.000000 8 H 3.432140 5.001348 0.000000 9 H 2.180582 4.306690 2.494864 0.000000 10 H 1.090163 2.491323 4.304486 2.463930 0.000000 11 C 3.696928 2.662135 4.643487 5.317156 4.593546 12 H 4.601274 3.700458 4.936688 6.011074 5.553208 13 H 4.052201 2.448129 5.592584 5.937270 4.769941 14 C 4.213867 4.632959 2.658875 4.589678 5.302212 15 H 4.852724 5.568733 2.460922 4.768090 5.914025 16 H 4.930774 4.933849 3.712105 5.568958 6.014637 17 O 4.792895 4.762972 3.992132 5.507180 5.790922 18 S 4.832404 4.195621 5.013320 6.050286 5.724245 19 O 6.044230 5.027599 6.346394 7.419126 6.892628 11 12 13 14 15 11 C 0.000000 12 H 1.085303 0.000000 13 H 1.082652 1.793299 0.000000 14 C 2.886961 2.717543 3.966779 0.000000 15 H 3.954132 3.749301 5.028388 1.083677 0.000000 16 H 2.692049 2.129733 3.721907 1.084277 1.812487 17 O 2.895762 2.879598 3.726566 2.056958 2.474418 18 S 2.344241 2.517905 2.807291 3.090898 3.787639 19 O 2.971122 2.836980 3.094438 4.147029 4.846736 16 17 18 19 16 H 0.000000 17 O 2.171554 0.000000 18 S 2.957199 1.455251 0.000000 19 O 3.678238 2.598810 1.427995 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 -1.565700 -1.554801 0.101646 2 6 0 -0.591014 -0.605747 0.633250 3 6 0 -0.891760 0.814883 0.501509 4 6 0 -2.153594 1.195887 -0.123309 5 6 0 -3.037665 0.269486 -0.564472 6 6 0 -2.730162 -1.140569 -0.452663 7 1 0 -1.322822 -2.613279 0.185613 8 1 0 -2.362116 2.263015 -0.208232 9 1 0 -3.988916 0.550243 -1.010903 10 1 0 -3.464842 -1.850702 -0.832679 11 6 0 0.623838 -1.044004 1.099314 12 1 0 1.229519 -0.469513 1.792852 13 1 0 0.878217 -2.096050 1.124356 14 6 0 0.044502 1.769253 0.808626 15 1 0 -0.069532 2.803194 0.504787 16 1 0 0.874419 1.608093 1.487539 17 8 0 1.463637 1.177375 -0.557687 18 16 0 2.002748 -0.174054 -0.585103 19 8 0 3.285291 -0.631933 -0.155450 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0395618 0.6840059 0.5853298 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.0924382566 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: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-TS-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001599 0.000736 -0.001109 Ang= -0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.362668145118E-02 A.U. after 16 cycles NFock= 15 Conv=0.95D-08 -V/T= 0.9999 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 0.000013387 0.000059499 0.000177136 2 6 0.000262056 0.000694922 -0.000394036 3 6 -0.001226156 -0.000842427 -0.000709041 4 6 0.000445009 -0.000016852 -0.000032213 5 6 -0.000121932 -0.000226178 0.000055708 6 6 -0.000015119 0.000117709 -0.000235482 7 1 -0.000106455 0.000004131 0.000203310 8 1 0.000062272 -0.000015090 -0.000097867 9 1 0.000042924 -0.000007162 -0.000071932 10 1 -0.000038447 0.000012251 0.000081143 11 6 0.001509877 0.000391715 -0.000174737 12 1 -0.000155753 -0.000113903 0.000088264 13 1 0.000096271 0.000107976 -0.000187331 14 6 0.001637958 -0.000270770 0.000453803 15 1 0.000018860 0.000205670 0.000116218 16 1 -0.000420163 0.000286465 0.000614270 17 8 -0.000925490 0.000534209 -0.000170266 18 16 -0.000381364 -0.000775719 -0.000314881 19 8 -0.000697734 -0.000146445 0.000597933 ------------------------------------------------------------------- Cartesian Forces: Max 0.001637958 RMS 0.000477191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.005005963 RMS 0.001035402 Search for a saddle point. Step number 6 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.01958 0.00206 0.00784 0.01002 0.01231 Eigenvalues --- 0.01338 0.01846 0.02038 0.02157 0.02241 Eigenvalues --- 0.02311 0.02517 0.02834 0.02985 0.03053 Eigenvalues --- 0.03484 0.05722 0.07144 0.08102 0.08257 Eigenvalues --- 0.09073 0.10378 0.10693 0.10937 0.11141 Eigenvalues --- 0.11211 0.12407 0.14678 0.14822 0.16316 Eigenvalues --- 0.17000 0.20700 0.25672 0.26210 0.26396 Eigenvalues --- 0.26554 0.27333 0.27432 0.27678 0.28003 Eigenvalues --- 0.36232 0.39375 0.39984 0.43693 0.47367 Eigenvalues --- 0.50181 0.64901 0.65334 0.70561 0.71698 Eigenvalues --- 0.88193 Eigenvectors required to have negative eigenvalues: R17 D22 D25 R18 D15 1 -0.68689 -0.31757 -0.28014 -0.26854 0.25825 D13 D37 D36 D21 D38 1 0.19801 -0.17402 0.13795 -0.10468 -0.09966 RFO step: Lambda0=9.468628432D-05 Lambda=-3.03123578D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02986260 RMS(Int)= 0.00025304 Iteration 2 RMS(Cart)= 0.00056407 RMS(Int)= 0.00003799 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00003799 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76011 -0.00011 0.00000 0.00091 0.00088 2.76100 R2 2.55974 0.00031 0.00000 -0.00047 -0.00045 2.55928 R3 2.05834 0.00000 0.00000 0.00003 0.00003 2.05837 R4 2.75537 -0.00107 0.00000 0.00194 0.00190 2.75727 R5 2.59461 0.00109 0.00000 -0.00188 -0.00188 2.59273 R6 2.75653 -0.00051 0.00000 -0.00029 -0.00030 2.75623 R7 2.59225 -0.00037 0.00000 -0.00156 -0.00156 2.59069 R8 2.55946 0.00022 0.00000 -0.00032 -0.00029 2.55917 R9 2.06098 -0.00002 0.00000 0.00002 0.00002 2.06099 R10 2.73542 0.00016 0.00000 0.00066 0.00070 2.73612 R11 2.05538 -0.00001 0.00000 -0.00002 -0.00002 2.05536 R12 2.06011 -0.00001 0.00000 -0.00001 -0.00001 2.06010 R13 2.05093 -0.00009 0.00000 -0.00050 -0.00050 2.05043 R14 2.04592 -0.00009 0.00000 -0.00008 -0.00008 2.04583 R15 2.04785 0.00015 0.00000 0.00025 0.00025 2.04810 R16 2.04899 -0.00080 0.00000 -0.00067 -0.00066 2.04832 R17 3.88709 -0.00235 0.00000 0.02647 0.02646 3.91355 R18 4.10364 0.00134 0.00000 0.05737 0.05737 4.16101 R19 2.75003 0.00041 0.00000 -0.00180 -0.00180 2.74823 R20 2.69852 -0.00039 0.00000 -0.00033 -0.00033 2.69819 A1 2.12223 -0.00022 0.00000 0.00031 0.00021 2.12244 A2 2.04269 0.00010 0.00000 -0.00061 -0.00056 2.04213 A3 2.11813 0.00011 0.00000 0.00027 0.00033 2.11845 A4 2.05167 -0.00020 0.00000 -0.00053 -0.00068 2.05099 A5 2.10203 0.00102 0.00000 0.00082 0.00090 2.10293 A6 2.12253 -0.00084 0.00000 -0.00013 -0.00006 2.12248 A7 2.06192 0.00096 0.00000 0.00063 0.00049 2.06240 A8 2.11396 -0.00369 0.00000 -0.00394 -0.00387 2.11009 A9 2.09971 0.00269 0.00000 0.00320 0.00327 2.10298 A10 2.12411 -0.00057 0.00000 -0.00018 -0.00026 2.12385 A11 2.04240 0.00028 0.00000 -0.00031 -0.00027 2.04213 A12 2.11658 0.00029 0.00000 0.00052 0.00056 2.11714 A13 2.09724 -0.00007 0.00000 0.00028 0.00025 2.09749 A14 2.12705 0.00004 0.00000 0.00008 0.00010 2.12715 A15 2.05889 0.00003 0.00000 -0.00036 -0.00035 2.05854 A16 2.10845 0.00010 0.00000 0.00035 0.00030 2.10875 A17 2.12091 -0.00004 0.00000 0.00010 0.00013 2.12104 A18 2.05381 -0.00006 0.00000 -0.00044 -0.00042 2.05339 A19 2.14331 -0.00007 0.00000 0.00313 0.00310 2.14641 A20 2.12459 0.00008 0.00000 0.00158 0.00155 2.12614 A21 1.94816 -0.00001 0.00000 -0.00016 -0.00019 1.94796 A22 2.12846 0.00135 0.00000 0.00245 0.00239 2.13085 A23 2.16420 -0.00032 0.00000 -0.00056 -0.00053 2.16367 A24 1.69308 -0.00501 0.00000 -0.01558 -0.01560 1.67749 A25 1.98004 -0.00088 0.00000 -0.00112 -0.00112 1.97892 A26 1.73240 0.00242 0.00000 -0.00606 -0.00607 1.72633 A27 2.13568 -0.00308 0.00000 -0.00328 -0.00325 2.13243 A28 1.87807 -0.00163 0.00000 0.00555 0.00552 1.88359 A29 2.24571 0.00041 0.00000 0.00158 0.00158 2.24729 D1 -0.03959 0.00020 0.00000 0.02877 0.02876 -0.01083 D2 -3.05684 0.00042 0.00000 0.02734 0.02734 -3.02951 D3 3.11962 0.00017 0.00000 0.03013 0.03012 -3.13344 D4 0.10237 0.00040 0.00000 0.02871 0.02870 0.13107 D5 0.02400 0.00009 0.00000 -0.00362 -0.00363 0.02037 D6 -3.12192 0.00000 0.00000 -0.00063 -0.00064 -3.12256 D7 -3.13597 0.00011 0.00000 -0.00505 -0.00506 -3.14103 D8 0.00129 0.00003 0.00000 -0.00206 -0.00207 -0.00078 D9 0.02274 -0.00042 0.00000 -0.03639 -0.03638 -0.01364 D10 -2.98707 -0.00023 0.00000 -0.03567 -0.03567 -3.02274 D11 3.03844 -0.00051 0.00000 -0.03487 -0.03487 3.00357 D12 0.02863 -0.00032 0.00000 -0.03415 -0.03416 -0.00553 D13 -2.76721 0.00007 0.00000 -0.00495 -0.00496 -2.77217 D14 -0.04355 0.00009 0.00000 0.00854 0.00853 -0.03501 D15 0.50386 0.00025 0.00000 -0.00641 -0.00641 0.49745 D16 -3.05566 0.00028 0.00000 0.00708 0.00709 -3.04857 D17 0.00933 0.00040 0.00000 0.02069 0.02069 0.03002 D18 3.13666 0.00037 0.00000 0.02285 0.02285 -3.12367 D19 3.02026 -0.00028 0.00000 0.01942 0.01942 3.03968 D20 -0.13560 -0.00031 0.00000 0.02158 0.02158 -0.11402 D21 2.88785 -0.00095 0.00000 0.01244 0.01243 2.90028 D22 -0.41917 0.00015 0.00000 0.01831 0.01831 -0.40086 D23 1.04605 -0.00089 0.00000 0.02969 0.02969 1.07573 D24 -0.11912 -0.00062 0.00000 0.01338 0.01339 -0.10574 D25 2.85704 0.00047 0.00000 0.01926 0.01927 2.87631 D26 -1.96093 -0.00057 0.00000 0.03064 0.03065 -1.93029 D27 -0.02627 -0.00013 0.00000 0.00478 0.00479 -0.02149 D28 3.11772 -0.00007 0.00000 0.00419 0.00419 3.12191 D29 3.13018 -0.00010 0.00000 0.00254 0.00254 3.13272 D30 -0.00901 -0.00004 0.00000 0.00194 0.00194 -0.00707 D31 0.00972 -0.00012 0.00000 -0.01385 -0.01386 -0.00414 D32 -3.12771 -0.00004 0.00000 -0.01673 -0.01674 3.13874 D33 -3.13418 -0.00017 0.00000 -0.01328 -0.01328 3.13572 D34 0.01158 -0.00009 0.00000 -0.01616 -0.01616 -0.00458 D35 -0.98604 0.00203 0.00000 0.00973 0.00982 -0.97622 D36 3.13165 0.00139 0.00000 0.01310 0.01304 -3.13850 D37 -1.84343 0.00086 0.00000 0.01380 0.01384 -1.82959 D38 -1.34714 0.00089 0.00000 0.01122 0.01118 -1.33595 Item Value Threshold Converged? Maximum Force 0.005006 0.000450 NO RMS Force 0.001035 0.000300 NO Maximum Displacement 0.091355 0.001800 NO RMS Displacement 0.029957 0.001200 NO Predicted change in Energy=-1.061476D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711645 -0.192150 0.032706 2 6 0 0.217802 0.829740 0.508683 3 6 0 -0.142369 2.225700 0.283959 4 6 0 -1.391514 2.510847 -0.412930 5 6 0 -2.223207 1.520993 -0.816022 6 6 0 -1.872241 0.135660 -0.583512 7 1 0 -0.438372 -1.231248 0.211738 8 1 0 -1.633717 3.560074 -0.585954 9 1 0 -3.163993 1.730814 -1.319887 10 1 0 -2.573010 -0.627533 -0.922488 11 6 0 1.444563 0.475444 1.010637 12 1 0 2.022750 1.118565 1.665930 13 1 0 1.747526 -0.560106 1.099446 14 6 0 0.737800 3.235565 0.575408 15 1 0 0.589378 4.248889 0.220745 16 1 0 1.553233 3.142699 1.283462 17 8 0 2.205782 2.640519 -0.758695 18 16 0 2.785917 1.307295 -0.727986 19 8 0 4.068309 0.901257 -0.249166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461056 0.000000 3 C 2.496639 1.459085 0.000000 4 C 2.822588 2.503076 1.458536 0.000000 5 C 2.437216 2.862027 2.456921 1.354255 0.000000 6 C 1.354314 2.458234 2.848374 2.429343 1.447890 7 H 1.089245 2.183211 3.470349 3.911772 3.437551 8 H 3.913073 3.475784 2.182068 1.090631 2.135012 9 H 3.397251 3.948689 3.456509 2.138389 1.087651 10 H 2.136968 3.458399 3.937572 3.391903 2.179418 11 C 2.459931 1.372015 2.471803 3.769978 4.228758 12 H 3.444170 2.163441 2.797022 4.232884 4.934590 13 H 2.705707 2.149588 3.463732 4.644525 4.875112 14 C 3.760936 2.462284 1.370936 2.456828 3.693696 15 H 4.631506 3.451313 2.152381 2.710400 4.053016 16 H 4.220815 2.780907 2.171396 3.456663 4.615113 17 O 4.142669 2.972748 2.602501 3.616201 4.568651 18 S 3.880711 2.890090 3.231463 4.358752 5.014453 19 O 4.911512 3.925029 4.446142 5.694494 6.347328 6 7 8 9 10 6 C 0.000000 7 H 2.134676 0.000000 8 H 3.432711 5.002192 0.000000 9 H 2.180686 4.306820 2.495314 0.000000 10 H 1.090158 2.491510 4.304831 2.463532 0.000000 11 C 3.695666 2.663922 4.641104 5.314705 4.592866 12 H 4.604025 3.700461 4.939807 6.016000 5.556057 13 H 4.052055 2.452877 5.590104 5.935025 4.770723 14 C 4.214833 4.633362 2.660481 4.591341 5.303647 15 H 4.860561 5.575684 2.463205 4.775149 5.923442 16 H 4.925622 4.924073 3.718275 5.569836 6.008889 17 O 4.789079 4.787887 3.951857 5.475125 5.791705 18 S 4.805417 4.209907 4.962695 5.994259 5.700832 19 O 5.999005 5.007013 6.300463 7.358044 6.848188 11 12 13 14 15 11 C 0.000000 12 H 1.085041 0.000000 13 H 1.082608 1.792928 0.000000 14 C 2.882222 2.705923 3.962484 0.000000 15 H 3.948944 3.733905 5.023929 1.083809 0.000000 16 H 2.683373 2.112782 3.712463 1.083926 1.811641 17 O 2.897850 2.868562 3.729167 2.070962 2.481718 18 S 2.348194 2.519698 2.811574 3.100297 3.791814 19 O 2.941507 2.810539 3.056202 4.149844 4.850817 16 17 18 19 16 H 0.000000 17 O 2.201911 0.000000 18 S 2.989003 1.454299 0.000000 19 O 3.701165 2.598780 1.427819 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 -1.566219 -1.555121 0.126043 2 6 0 -0.585083 -0.605639 0.646178 3 6 0 -0.885441 0.815812 0.511298 4 6 0 -2.130443 1.197096 -0.145907 5 6 0 -3.011446 0.270867 -0.593056 6 6 0 -2.719693 -1.140051 -0.449614 7 1 0 -1.337305 -2.614130 0.238088 8 1 0 -2.327781 2.264477 -0.251882 9 1 0 -3.949031 0.551841 -1.067369 10 1 0 -3.458821 -1.849872 -0.821488 11 6 0 0.631647 -1.043132 1.105082 12 1 0 1.247498 -0.466750 1.787595 13 1 0 0.889078 -2.094464 1.126781 14 6 0 0.043272 1.766602 0.847385 15 1 0 -0.064618 2.805023 0.556377 16 1 0 0.863835 1.595444 1.534609 17 8 0 1.463691 1.189226 -0.544711 18 16 0 1.983788 -0.167619 -0.603487 19 8 0 3.253432 -0.657759 -0.171709 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0118288 0.6909379 0.5916486 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3282357377 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: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-TS-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000730 -0.000369 0.000859 Ang= -0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372617445549E-02 A.U. after 16 cycles NFock= 15 Conv=0.27D-08 -V/T= 0.9999 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 0.000071388 0.000033235 0.000040336 2 6 -0.000209233 0.000113750 -0.000147888 3 6 -0.000211983 -0.000245831 -0.000054878 4 6 0.000099001 0.000025508 0.000034136 5 6 -0.000023958 -0.000080119 0.000007633 6 6 -0.000035688 0.000053838 -0.000045087 7 1 -0.000013867 -0.000000445 0.000024342 8 1 0.000005929 0.000001255 -0.000014064 9 1 0.000007019 -0.000000385 -0.000014835 10 1 -0.000006664 -0.000000904 0.000010001 11 6 0.000287290 0.000038971 -0.000140280 12 1 -0.000034077 -0.000020855 0.000098378 13 1 0.000013936 0.000015988 -0.000021924 14 6 0.000358980 0.000012166 -0.000054795 15 1 -0.000019217 0.000030844 0.000048784 16 1 0.000027653 0.000021524 0.000092317 17 8 -0.000277959 0.000217686 -0.000159381 18 16 -0.000095315 -0.000210480 0.000287865 19 8 0.000056763 -0.000005746 0.000009340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000358980 RMS 0.000116390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000639616 RMS 0.000132464 Search for a saddle point. Step number 7 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.01640 0.00302 0.00785 0.00994 0.01200 Eigenvalues --- 0.01241 0.01851 0.01920 0.02221 0.02254 Eigenvalues --- 0.02323 0.02511 0.02837 0.02983 0.03055 Eigenvalues --- 0.03471 0.05810 0.07148 0.08102 0.08250 Eigenvalues --- 0.09078 0.10379 0.10694 0.10937 0.11141 Eigenvalues --- 0.11211 0.12477 0.14678 0.14820 0.16343 Eigenvalues --- 0.17054 0.20750 0.25683 0.26210 0.26396 Eigenvalues --- 0.26556 0.27332 0.27431 0.27681 0.28003 Eigenvalues --- 0.36317 0.39376 0.39990 0.43705 0.47431 Eigenvalues --- 0.50203 0.65036 0.65356 0.70562 0.71714 Eigenvalues --- 0.88531 Eigenvectors required to have negative eigenvalues: R17 D22 R18 D25 D15 1 -0.71521 -0.30931 -0.29783 -0.27465 0.24565 D13 D36 D21 D37 D35 1 0.18127 0.13480 -0.11630 -0.10090 0.10066 RFO step: Lambda0=5.553829579D-06 Lambda=-1.03339472D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00417888 RMS(Int)= 0.00001532 Iteration 2 RMS(Cart)= 0.00002649 RMS(Int)= 0.00000141 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76100 -0.00006 0.00000 -0.00008 -0.00008 2.76091 R2 2.55928 0.00005 0.00000 -0.00002 -0.00002 2.55926 R3 2.05837 0.00000 0.00000 0.00001 0.00001 2.05839 R4 2.75727 -0.00020 0.00000 0.00012 0.00012 2.75739 R5 2.59273 0.00021 0.00000 -0.00002 -0.00002 2.59271 R6 2.75623 -0.00008 0.00000 0.00019 0.00019 2.75642 R7 2.59069 0.00013 0.00000 -0.00032 -0.00032 2.59037 R8 2.55917 0.00005 0.00000 -0.00005 -0.00005 2.55912 R9 2.06099 0.00000 0.00000 0.00002 0.00002 2.06102 R10 2.73612 -0.00003 0.00000 0.00007 0.00007 2.73619 R11 2.05536 0.00000 0.00000 0.00003 0.00003 2.05539 R12 2.06010 0.00000 0.00000 0.00001 0.00001 2.06011 R13 2.05043 0.00003 0.00000 0.00013 0.00013 2.05056 R14 2.04583 -0.00001 0.00000 0.00000 0.00000 2.04584 R15 2.04810 0.00002 0.00000 0.00005 0.00005 2.04816 R16 2.04832 0.00001 0.00000 -0.00003 -0.00003 2.04829 R17 3.91355 -0.00035 0.00000 0.01001 0.01001 3.92356 R18 4.16101 0.00007 0.00000 0.01231 0.01232 4.17332 R19 2.74823 0.00019 0.00000 -0.00036 -0.00036 2.74787 R20 2.69819 0.00006 0.00000 0.00011 0.00011 2.69830 A1 2.12244 -0.00002 0.00000 -0.00001 -0.00002 2.12243 A2 2.04213 0.00001 0.00000 0.00001 0.00001 2.04214 A3 2.11845 0.00001 0.00000 -0.00001 -0.00001 2.11844 A4 2.05099 0.00002 0.00000 0.00011 0.00010 2.05110 A5 2.10293 0.00010 0.00000 0.00018 0.00018 2.10311 A6 2.12248 -0.00012 0.00000 -0.00019 -0.00019 2.12228 A7 2.06240 0.00007 0.00000 -0.00015 -0.00015 2.06225 A8 2.11009 -0.00024 0.00000 0.00028 0.00028 2.11038 A9 2.10298 0.00016 0.00000 -0.00034 -0.00034 2.10264 A10 2.12385 -0.00004 0.00000 -0.00002 -0.00002 2.12383 A11 2.04213 0.00002 0.00000 0.00000 0.00000 2.04213 A12 2.11714 0.00002 0.00000 0.00003 0.00003 2.11717 A13 2.09749 -0.00002 0.00000 0.00006 0.00006 2.09755 A14 2.12715 0.00001 0.00000 -0.00002 -0.00002 2.12713 A15 2.05854 0.00001 0.00000 -0.00004 -0.00004 2.05850 A16 2.10875 -0.00001 0.00000 -0.00001 -0.00001 2.10874 A17 2.12104 0.00001 0.00000 0.00002 0.00002 2.12106 A18 2.05339 0.00001 0.00000 -0.00001 -0.00001 2.05338 A19 2.14641 -0.00002 0.00000 -0.00002 -0.00002 2.14639 A20 2.12614 0.00001 0.00000 -0.00014 -0.00014 2.12600 A21 1.94796 -0.00001 0.00000 -0.00007 -0.00007 1.94789 A22 2.13085 0.00002 0.00000 -0.00037 -0.00037 2.13048 A23 2.16367 0.00010 0.00000 0.00054 0.00053 2.16421 A24 1.67749 -0.00064 0.00000 -0.00323 -0.00323 1.67425 A25 1.97892 -0.00009 0.00000 -0.00009 -0.00009 1.97883 A26 1.72633 0.00040 0.00000 0.00125 0.00125 1.72758 A27 2.13243 -0.00047 0.00000 -0.00488 -0.00488 2.12755 A28 1.88359 -0.00038 0.00000 -0.00703 -0.00703 1.87656 A29 2.24729 -0.00002 0.00000 -0.00040 -0.00040 2.24689 D1 -0.01083 0.00002 0.00000 0.00409 0.00409 -0.00674 D2 -3.02951 0.00007 0.00000 0.00332 0.00332 -3.02619 D3 -3.13344 0.00001 0.00000 0.00501 0.00501 -3.12843 D4 0.13107 0.00007 0.00000 0.00423 0.00423 0.13530 D5 0.02037 0.00002 0.00000 -0.00032 -0.00032 0.02005 D6 -3.12256 0.00000 0.00000 0.00049 0.00049 -3.12207 D7 -3.14103 0.00002 0.00000 -0.00127 -0.00127 3.14088 D8 -0.00078 0.00001 0.00000 -0.00046 -0.00046 -0.00124 D9 -0.01364 -0.00005 0.00000 -0.00501 -0.00501 -0.01865 D10 -3.02274 0.00002 0.00000 -0.00327 -0.00327 -3.02601 D11 3.00357 -0.00009 0.00000 -0.00419 -0.00419 2.99937 D12 -0.00553 -0.00001 0.00000 -0.00246 -0.00246 -0.00799 D13 -2.77217 0.00006 0.00000 0.00271 0.00271 -2.76946 D14 -0.03501 0.00000 0.00000 0.00198 0.00198 -0.03304 D15 0.49745 0.00011 0.00000 0.00188 0.00188 0.49934 D16 -3.04857 0.00005 0.00000 0.00115 0.00115 -3.04742 D17 0.03002 0.00006 0.00000 0.00236 0.00236 0.03238 D18 -3.12367 0.00005 0.00000 0.00364 0.00364 -3.12003 D19 3.03968 -0.00005 0.00000 0.00068 0.00068 3.04036 D20 -0.11402 -0.00005 0.00000 0.00196 0.00196 -0.11205 D21 2.90028 -0.00017 0.00000 0.00360 0.00360 2.90388 D22 -0.40086 -0.00004 0.00000 0.00424 0.00424 -0.39662 D23 1.07573 -0.00023 0.00000 0.00438 0.00437 1.08011 D24 -0.10574 -0.00008 0.00000 0.00536 0.00536 -0.10038 D25 2.87631 0.00004 0.00000 0.00600 0.00600 2.88230 D26 -1.93029 -0.00014 0.00000 0.00613 0.00613 -1.92415 D27 -0.02149 -0.00002 0.00000 0.00148 0.00148 -0.02001 D28 3.12191 -0.00001 0.00000 0.00186 0.00186 3.12377 D29 3.13272 -0.00002 0.00000 0.00014 0.00014 3.13286 D30 -0.00707 -0.00001 0.00000 0.00053 0.00053 -0.00654 D31 -0.00414 -0.00002 0.00000 -0.00258 -0.00258 -0.00672 D32 3.13874 0.00000 0.00000 -0.00336 -0.00336 3.13538 D33 3.13572 -0.00003 0.00000 -0.00295 -0.00295 3.13277 D34 -0.00458 -0.00001 0.00000 -0.00373 -0.00373 -0.00831 D35 -0.97622 -0.00007 0.00000 -0.00988 -0.00989 -0.98611 D36 -3.13850 -0.00001 0.00000 -0.00895 -0.00895 3.13574 D37 -1.82959 0.00001 0.00000 -0.00101 -0.00102 -1.83061 D38 -1.33595 -0.00003 0.00000 -0.00569 -0.00568 -1.34163 Item Value Threshold Converged? Maximum Force 0.000640 0.000450 NO RMS Force 0.000132 0.000300 YES Maximum Displacement 0.015326 0.001800 NO RMS Displacement 0.004192 0.001200 NO Predicted change in Energy=-2.389077D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.713529 -0.192503 0.035481 2 6 0 0.217353 0.828890 0.509585 3 6 0 -0.142498 2.225137 0.285720 4 6 0 -1.389911 2.510767 -0.414280 5 6 0 -2.221442 1.521269 -0.818494 6 6 0 -1.873015 0.135843 -0.582514 7 1 0 -0.442715 -1.231616 0.218171 8 1 0 -1.630282 3.560021 -0.589748 9 1 0 -3.160115 1.731398 -1.326188 10 1 0 -2.575130 -0.626906 -0.919719 11 6 0 1.444653 0.474161 1.009883 12 1 0 2.023114 1.116330 1.665984 13 1 0 1.747729 -0.561499 1.097039 14 6 0 0.737050 3.234818 0.578876 15 1 0 0.586748 4.249010 0.227408 16 1 0 1.554182 3.140915 1.284807 17 8 0 2.202739 2.639568 -0.765847 18 16 0 2.785848 1.308053 -0.727289 19 8 0 4.072216 0.909367 -0.252798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461013 0.000000 3 C 2.496734 1.459149 0.000000 4 C 2.822667 2.503105 1.458637 0.000000 5 C 2.437231 2.861976 2.456975 1.354230 0.000000 6 C 1.354304 2.458177 2.848450 2.429394 1.447927 7 H 1.089252 2.183185 3.470423 3.911855 3.437575 8 H 3.913156 3.475826 2.182168 1.090642 2.135019 9 H 3.397253 3.948655 3.456593 2.138368 1.087665 10 H 2.136977 3.458354 3.937630 3.391932 2.179449 11 C 2.460010 1.372004 2.471716 3.769716 4.228433 12 H 3.443951 2.163481 2.797223 4.233283 4.934861 13 H 2.705708 2.149496 3.463602 4.644103 4.874578 14 C 3.761116 2.462393 1.370767 2.456537 3.693450 15 H 4.631911 3.451564 2.152037 2.709323 4.052211 16 H 4.220783 2.780925 2.171532 3.457119 4.615460 17 O 4.143353 2.974397 2.603399 3.612108 4.563633 18 S 3.883185 2.890782 3.231477 4.356772 5.012657 19 O 4.919408 3.930352 4.448041 5.694330 6.348588 6 7 8 9 10 6 C 0.000000 7 H 2.134666 0.000000 8 H 3.432778 5.002283 0.000000 9 H 2.180705 4.306827 2.495316 0.000000 10 H 1.090164 2.491518 4.304878 2.463538 0.000000 11 C 3.695552 2.664327 4.640751 5.314298 4.592860 12 H 4.604011 3.699909 4.940369 6.016416 5.555950 13 H 4.051787 2.453470 5.589556 5.934336 4.770609 14 C 4.214845 4.633680 2.660019 4.591018 5.303701 15 H 4.860509 5.576481 2.461233 4.773994 5.923506 16 H 4.925752 4.923854 3.718927 5.570336 6.008963 17 O 4.786860 4.790907 3.945921 5.467995 5.789781 18 S 4.806250 4.215143 4.959080 5.991025 5.702735 19 O 6.004400 5.018986 6.297458 7.357616 6.855080 11 12 13 14 15 11 C 0.000000 12 H 1.085111 0.000000 13 H 1.082609 1.792943 0.000000 14 C 2.882307 2.706243 3.962574 0.000000 15 H 3.949399 3.734478 5.024453 1.083838 0.000000 16 H 2.683125 2.112850 3.712221 1.083910 1.811600 17 O 2.901189 2.875120 3.731515 2.076258 2.487626 18 S 2.347754 2.519182 2.810888 3.100978 3.794300 19 O 2.947517 2.814849 3.064106 4.150028 4.851010 16 17 18 19 16 H 0.000000 17 O 2.208428 0.000000 18 S 2.987460 1.454109 0.000000 19 O 3.699261 2.598414 1.427878 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 -1.569541 -1.554900 0.126227 2 6 0 -0.586406 -0.607509 0.646279 3 6 0 -0.885114 0.814625 0.514285 4 6 0 -2.127795 1.198590 -0.145971 5 6 0 -3.009260 0.274228 -0.595986 6 6 0 -2.721299 -1.137354 -0.451047 7 1 0 -1.344010 -2.614408 0.240462 8 1 0 -2.322352 2.266400 -0.252888 9 1 0 -3.944326 0.557189 -1.074106 10 1 0 -3.462193 -1.845571 -0.822483 11 6 0 0.630241 -1.047117 1.103346 12 1 0 1.246553 -0.473316 1.787729 13 1 0 0.886824 -2.098717 1.121912 14 6 0 0.043689 1.763831 0.853897 15 1 0 -0.064960 2.803534 0.567682 16 1 0 0.865431 1.589937 1.538996 17 8 0 1.461738 1.187860 -0.549043 18 16 0 1.983825 -0.168267 -0.601759 19 8 0 3.257103 -0.652753 -0.174124 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113755 0.6905250 0.5916369 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.2888894011 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: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-TS-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000702 0.000061 0.000199 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372555817677E-02 A.U. after 14 cycles NFock= 13 Conv=0.96D-08 -V/T= 0.9999 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 -0.000000435 -0.000005869 0.000004103 2 6 0.000004660 0.000016162 -0.000039510 3 6 0.000047609 0.000036073 -0.000068746 4 6 -0.000018230 -0.000010697 -0.000000227 5 6 0.000010546 0.000001564 -0.000011151 6 6 -0.000018385 -0.000001282 0.000017699 7 1 0.000015045 0.000000078 -0.000025562 8 1 -0.000008186 0.000000231 0.000017319 9 1 -0.000008780 0.000000105 0.000014790 10 1 0.000008209 0.000000960 -0.000014049 11 6 0.000151116 0.000045237 0.000078288 12 1 -0.000018527 -0.000006102 0.000024025 13 1 0.000006722 0.000003360 -0.000017647 14 6 0.000018422 -0.000019340 -0.000055706 15 1 0.000060022 0.000002342 0.000012337 16 1 0.000018246 -0.000004668 -0.000048129 17 8 -0.000209207 -0.000007405 0.000192075 18 16 0.000080185 -0.000020274 -0.000209156 19 8 -0.000139033 -0.000030476 0.000129249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000209207 RMS 0.000062714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000497880 RMS 0.000110641 Search for a saddle point. Step number 8 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01343 0.00567 0.00661 0.00835 0.01050 Eigenvalues --- 0.01315 0.01822 0.01901 0.02235 0.02282 Eigenvalues --- 0.02473 0.02503 0.02851 0.02966 0.03055 Eigenvalues --- 0.03461 0.05823 0.07160 0.08104 0.08216 Eigenvalues --- 0.09078 0.10379 0.10694 0.10937 0.11141 Eigenvalues --- 0.11212 0.12525 0.14679 0.14820 0.16373 Eigenvalues --- 0.17114 0.20834 0.25701 0.26210 0.26396 Eigenvalues --- 0.26560 0.27332 0.27431 0.27681 0.28003 Eigenvalues --- 0.36241 0.39379 0.39994 0.43705 0.47399 Eigenvalues --- 0.50188 0.65041 0.65360 0.70577 0.71716 Eigenvalues --- 0.88709 Eigenvectors required to have negative eigenvalues: R17 D22 D25 R18 D15 1 0.67675 0.33009 0.29105 0.26894 -0.26062 D37 D13 D38 D36 D21 1 0.20094 -0.19573 0.13565 -0.12368 0.10585 RFO step: Lambda0=5.197325860D-07 Lambda=-8.85306891D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00469628 RMS(Int)= 0.00001872 Iteration 2 RMS(Cart)= 0.00001769 RMS(Int)= 0.00000066 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76091 0.00000 0.00000 0.00012 0.00012 2.76103 R2 2.55926 0.00003 0.00000 -0.00006 -0.00006 2.55920 R3 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R4 2.75739 -0.00005 0.00000 0.00040 0.00040 2.75779 R5 2.59271 0.00014 0.00000 -0.00018 -0.00018 2.59253 R6 2.75642 -0.00002 0.00000 0.00000 0.00000 2.75642 R7 2.59037 -0.00016 0.00000 -0.00040 -0.00040 2.58997 R8 2.55912 0.00001 0.00000 -0.00007 -0.00007 2.55905 R9 2.06102 0.00000 0.00000 -0.00002 -0.00002 2.06099 R10 2.73619 0.00004 0.00000 0.00014 0.00014 2.73633 R11 2.05539 0.00000 0.00000 0.00000 0.00000 2.05539 R12 2.06011 0.00000 0.00000 0.00001 0.00001 2.06012 R13 2.05056 0.00000 0.00000 -0.00009 -0.00009 2.05047 R14 2.04584 0.00000 0.00000 0.00000 0.00000 2.04584 R15 2.04816 -0.00001 0.00000 -0.00009 -0.00009 2.04806 R16 2.04829 -0.00008 0.00000 -0.00016 -0.00016 2.04814 R17 3.92356 -0.00026 0.00000 -0.00330 -0.00330 3.92026 R18 4.17332 0.00005 0.00000 -0.00339 -0.00339 4.16994 R19 2.74787 0.00002 0.00000 -0.00011 -0.00011 2.74776 R20 2.69830 -0.00007 0.00000 0.00019 0.00019 2.69849 A1 2.12243 -0.00003 0.00000 -0.00001 -0.00001 2.12242 A2 2.04214 0.00001 0.00000 -0.00003 -0.00002 2.04211 A3 2.11844 0.00001 0.00000 0.00003 0.00003 2.11848 A4 2.05110 -0.00003 0.00000 -0.00018 -0.00019 2.05091 A5 2.10311 0.00012 0.00000 0.00022 0.00022 2.10333 A6 2.12228 -0.00010 0.00000 -0.00005 -0.00005 2.12223 A7 2.06225 0.00009 0.00000 0.00021 0.00020 2.06246 A8 2.11038 -0.00040 0.00000 -0.00095 -0.00095 2.10942 A9 2.10264 0.00030 0.00000 0.00067 0.00067 2.10331 A10 2.12383 -0.00006 0.00000 -0.00011 -0.00012 2.12371 A11 2.04213 0.00003 0.00000 -0.00005 -0.00005 2.04208 A12 2.11717 0.00003 0.00000 0.00016 0.00016 2.11734 A13 2.09755 0.00000 0.00000 0.00005 0.00005 2.09760 A14 2.12713 0.00000 0.00000 0.00003 0.00003 2.12716 A15 2.05850 0.00000 0.00000 -0.00008 -0.00008 2.05842 A16 2.10874 0.00002 0.00000 0.00011 0.00011 2.10885 A17 2.12106 -0.00001 0.00000 -0.00001 -0.00001 2.12105 A18 2.05338 -0.00001 0.00000 -0.00010 -0.00010 2.05328 A19 2.14639 -0.00001 0.00000 0.00033 0.00033 2.14673 A20 2.12600 0.00000 0.00000 0.00034 0.00034 2.12633 A21 1.94789 0.00000 0.00000 -0.00022 -0.00022 1.94767 A22 2.13048 0.00021 0.00000 0.00120 0.00120 2.13168 A23 2.16421 -0.00010 0.00000 0.00013 0.00013 2.16434 A24 1.67425 -0.00050 0.00000 -0.00206 -0.00206 1.67219 A25 1.97883 -0.00009 0.00000 -0.00099 -0.00099 1.97784 A26 1.72758 0.00021 0.00000 0.00001 0.00001 1.72759 A27 2.12755 -0.00021 0.00000 0.00005 0.00005 2.12759 A28 1.87656 -0.00009 0.00000 -0.00248 -0.00248 1.87408 A29 2.24689 0.00008 0.00000 -0.00071 -0.00071 2.24618 D1 -0.00674 -0.00003 0.00000 -0.00254 -0.00254 -0.00927 D2 -3.02619 -0.00001 0.00000 -0.00236 -0.00236 -3.02854 D3 -3.12843 -0.00003 0.00000 -0.00250 -0.00250 -3.13093 D4 0.13530 -0.00001 0.00000 -0.00232 -0.00232 0.13298 D5 0.02005 0.00001 0.00000 0.00007 0.00007 0.02012 D6 -3.12207 0.00000 0.00000 0.00013 0.00013 -3.12194 D7 3.14088 0.00001 0.00000 0.00003 0.00003 3.14091 D8 -0.00124 0.00000 0.00000 0.00009 0.00009 -0.00115 D9 -0.01865 0.00002 0.00000 0.00384 0.00384 -0.01481 D10 -3.02601 0.00003 0.00000 0.00447 0.00447 -3.02154 D11 2.99937 0.00002 0.00000 0.00368 0.00368 3.00305 D12 -0.00799 0.00003 0.00000 0.00430 0.00430 -0.00368 D13 -2.76946 0.00002 0.00000 -0.00107 -0.00107 -2.77053 D14 -0.03304 0.00001 0.00000 0.00026 0.00026 -0.03277 D15 0.49934 0.00003 0.00000 -0.00087 -0.00087 0.49846 D16 -3.04742 0.00002 0.00000 0.00046 0.00046 -3.04696 D17 0.03238 0.00000 0.00000 -0.00290 -0.00290 0.02948 D18 -3.12003 0.00000 0.00000 -0.00286 -0.00286 -3.12289 D19 3.04036 -0.00006 0.00000 -0.00365 -0.00365 3.03671 D20 -0.11205 -0.00006 0.00000 -0.00362 -0.00362 -0.11567 D21 2.90388 -0.00011 0.00000 -0.00070 -0.00070 2.90318 D22 -0.39662 0.00005 0.00000 0.00200 0.00200 -0.39462 D23 1.08011 -0.00009 0.00000 0.00035 0.00035 1.08046 D24 -0.10038 -0.00008 0.00000 -0.00002 -0.00002 -0.10040 D25 2.88230 0.00008 0.00000 0.00268 0.00268 2.88499 D26 -1.92415 -0.00006 0.00000 0.00103 0.00103 -1.92313 D27 -0.02001 -0.00002 0.00000 0.00042 0.00042 -0.01960 D28 3.12377 -0.00001 0.00000 0.00025 0.00025 3.12402 D29 3.13286 -0.00002 0.00000 0.00038 0.00038 3.13324 D30 -0.00654 -0.00001 0.00000 0.00021 0.00021 -0.00633 D31 -0.00672 0.00001 0.00000 0.00106 0.00106 -0.00566 D32 3.13538 0.00002 0.00000 0.00100 0.00100 3.13638 D33 3.13277 0.00000 0.00000 0.00122 0.00122 3.13399 D34 -0.00831 0.00001 0.00000 0.00116 0.00116 -0.00715 D35 -0.98611 0.00028 0.00000 -0.00609 -0.00609 -0.99220 D36 3.13574 0.00014 0.00000 -0.00680 -0.00680 3.12893 D37 -1.83061 0.00017 0.00000 0.01906 0.01906 -1.81155 D38 -1.34163 0.00020 0.00000 0.01772 0.01771 -1.32392 Item Value Threshold Converged? Maximum Force 0.000498 0.000450 NO RMS Force 0.000111 0.000300 YES Maximum Displacement 0.022132 0.001800 NO RMS Displacement 0.004694 0.001200 NO Predicted change in Energy=-4.166560D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711209 -0.192125 0.032984 2 6 0 0.218276 0.829457 0.509605 3 6 0 -0.142235 2.225803 0.286037 4 6 0 -1.390936 2.511385 -0.411683 5 6 0 -2.221537 1.521635 -0.817061 6 6 0 -1.871093 0.136103 -0.584253 7 1 0 -0.438957 -1.231289 0.213228 8 1 0 -1.632879 3.560723 -0.584394 9 1 0 -3.161072 1.731523 -1.323262 10 1 0 -2.572191 -0.626805 -0.923218 11 6 0 1.444927 0.475345 1.011667 12 1 0 2.022410 1.117573 1.668492 13 1 0 1.749116 -0.560025 1.098404 14 6 0 0.738733 3.234600 0.576977 15 1 0 0.589879 4.249087 0.225896 16 1 0 1.558537 3.139621 1.279531 17 8 0 2.196689 2.635676 -0.771820 18 16 0 2.782332 1.305438 -0.729968 19 8 0 4.064202 0.909300 -0.241087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461075 0.000000 3 C 2.496827 1.459361 0.000000 4 C 2.822893 2.503441 1.458637 0.000000 5 C 2.437343 2.862139 2.456862 1.354191 0.000000 6 C 1.354269 2.458196 2.848368 2.429464 1.448001 7 H 1.089252 2.183225 3.470567 3.912082 3.437685 8 H 3.913375 3.476122 2.182128 1.090631 2.135072 9 H 3.397301 3.948812 3.456520 2.138351 1.087667 10 H 2.136942 3.458380 3.937557 3.391942 2.179455 11 C 2.460134 1.371909 2.471786 3.770079 4.228702 12 H 3.444252 2.163545 2.797328 4.233292 4.934807 13 H 2.706228 2.149608 3.463812 4.644766 4.875284 14 C 3.760413 2.461732 1.370555 2.456822 3.693343 15 H 4.631891 3.451441 2.152507 2.711041 4.053494 16 H 4.219735 2.779558 2.171341 3.457495 4.615467 17 O 4.135220 2.969612 2.599543 3.607797 4.556737 18 S 3.876806 2.887470 3.229928 4.355661 5.009295 19 O 4.908442 3.919319 4.439049 5.688085 6.341704 6 7 8 9 10 6 C 0.000000 7 H 2.134655 0.000000 8 H 3.432895 5.002503 0.000000 9 H 2.180721 4.306851 2.495450 0.000000 10 H 1.090168 2.491505 4.304939 2.463438 0.000000 11 C 3.695678 2.664418 4.641106 5.314612 4.593011 12 H 4.604075 3.700443 4.940204 6.016312 5.556093 13 H 4.052387 2.453935 5.590194 5.935116 4.771280 14 C 4.214300 4.632864 2.660767 4.591146 5.303136 15 H 4.861004 5.576126 2.463954 4.775736 5.923975 16 H 4.925157 4.922585 3.719769 5.570636 6.008410 17 O 4.778064 4.782297 3.944165 5.461427 5.780045 18 S 4.800307 4.207292 4.960000 5.988122 5.695773 19 O 5.995275 5.006692 6.293222 7.351989 6.845922 11 12 13 14 15 11 C 0.000000 12 H 1.085063 0.000000 13 H 1.082611 1.792770 0.000000 14 C 2.881172 2.705741 3.961305 0.000000 15 H 3.948375 3.733578 5.023212 1.083789 0.000000 16 H 2.680116 2.110721 3.708977 1.083828 1.810900 17 O 2.900518 2.879258 3.729687 2.074511 2.486035 18 S 2.347552 2.522971 2.808991 3.099366 3.792835 19 O 2.935696 2.803352 3.051684 4.139443 4.841814 16 17 18 19 16 H 0.000000 17 O 2.206635 0.000000 18 S 2.983285 1.454051 0.000000 19 O 3.683065 2.598010 1.427978 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 -1.564553 -1.555250 0.124405 2 6 0 -0.583117 -0.607164 0.646573 3 6 0 -0.883681 0.814888 0.515566 4 6 0 -2.128408 1.197961 -0.141345 5 6 0 -3.008589 0.272835 -0.592187 6 6 0 -2.717458 -1.138566 -0.451119 7 1 0 -1.336713 -2.614580 0.235667 8 1 0 -2.325404 2.265634 -0.244995 9 1 0 -3.945082 0.554923 -1.068028 10 1 0 -3.457095 -1.847336 -0.824010 11 6 0 0.633619 -1.045435 1.104400 12 1 0 1.249031 -0.471314 1.789247 13 1 0 0.892153 -2.096575 1.122021 14 6 0 0.045982 1.763903 0.852493 15 1 0 -0.062225 2.803818 0.567069 16 1 0 0.870942 1.589452 1.533441 17 8 0 1.455480 1.186411 -0.555845 18 16 0 1.981222 -0.168336 -0.606057 19 8 0 3.251029 -0.650120 -0.164931 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112718 0.6920271 0.5929409 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4076170166 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: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-TS-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000241 -0.000317 -0.000283 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372658004829E-02 A.U. after 14 cycles NFock= 13 Conv=0.42D-08 -V/T= 0.9999 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 0.000077833 0.000033345 0.000071147 2 6 -0.000314245 0.000127807 -0.000079811 3 6 -0.000203925 -0.000316230 -0.000044430 4 6 0.000079451 0.000008557 0.000069941 5 6 -0.000024089 -0.000098955 -0.000004227 6 6 -0.000070005 0.000078514 -0.000021990 7 1 0.000008452 0.000001738 -0.000012960 8 1 -0.000001586 -0.000000248 0.000000420 9 1 -0.000005014 0.000000341 0.000011836 10 1 0.000007537 -0.000000703 -0.000015194 11 6 0.000149013 -0.000059516 -0.000133162 12 1 0.000018492 0.000015536 -0.000007484 13 1 -0.000018670 -0.000016279 0.000042125 14 6 0.000315210 0.000195751 -0.000187544 15 1 -0.000066567 0.000009760 0.000000614 16 1 0.000000402 0.000015293 0.000140509 17 8 -0.000129856 0.000298219 0.000037437 18 16 0.000015771 -0.000306978 0.000214138 19 8 0.000161796 0.000014049 -0.000081365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000316230 RMS 0.000121074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000383442 RMS 0.000095001 Search for a saddle point. Step number 9 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01191 0.00136 0.00705 0.00819 0.01061 Eigenvalues --- 0.01312 0.01811 0.01898 0.02237 0.02282 Eigenvalues --- 0.02495 0.02531 0.02863 0.03004 0.03058 Eigenvalues --- 0.03458 0.05853 0.07164 0.08108 0.08231 Eigenvalues --- 0.09079 0.10378 0.10695 0.10937 0.11141 Eigenvalues --- 0.11212 0.12719 0.14679 0.14821 0.16395 Eigenvalues --- 0.17289 0.20962 0.25750 0.26210 0.26395 Eigenvalues --- 0.26568 0.27332 0.27433 0.27679 0.28003 Eigenvalues --- 0.36067 0.39385 0.39995 0.43689 0.47282 Eigenvalues --- 0.50167 0.64998 0.65354 0.70603 0.71710 Eigenvalues --- 0.88913 Eigenvectors required to have negative eigenvalues: R17 R18 D22 D15 D25 1 -0.71110 -0.31458 -0.30453 0.28740 -0.24073 D13 D10 D21 A29 D20 1 0.21891 0.10459 -0.10231 -0.09782 -0.08885 RFO step: Lambda0=2.783665090D-06 Lambda=-4.74325767D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00455962 RMS(Int)= 0.00001439 Iteration 2 RMS(Cart)= 0.00002064 RMS(Int)= 0.00000150 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76103 -0.00006 0.00000 0.00003 0.00003 2.76106 R2 2.55920 0.00003 0.00000 0.00000 0.00000 2.55920 R3 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R4 2.75779 -0.00013 0.00000 0.00002 0.00002 2.75781 R5 2.59253 0.00011 0.00000 -0.00008 -0.00008 2.59245 R6 2.75642 -0.00004 0.00000 0.00021 0.00021 2.75664 R7 2.58997 0.00038 0.00000 -0.00001 -0.00001 2.58997 R8 2.55905 0.00004 0.00000 -0.00004 -0.00004 2.55901 R9 2.06099 0.00000 0.00000 0.00003 0.00003 2.06103 R10 2.73633 -0.00010 0.00000 -0.00005 -0.00005 2.73628 R11 2.05539 0.00000 0.00000 0.00001 0.00001 2.05541 R12 2.06012 0.00000 0.00000 -0.00002 -0.00002 2.06010 R13 2.05047 0.00001 0.00000 0.00010 0.00010 2.05057 R14 2.04584 0.00001 0.00000 -0.00008 -0.00008 2.04576 R15 2.04806 0.00002 0.00000 -0.00006 -0.00006 2.04800 R16 2.04814 0.00015 0.00000 0.00048 0.00049 2.04862 R17 3.92026 0.00000 0.00000 0.01034 0.01034 3.93060 R18 4.16994 -0.00010 0.00000 0.00918 0.00918 4.17912 R19 2.74776 0.00034 0.00000 0.00003 0.00003 2.74779 R20 2.69849 0.00011 0.00000 0.00014 0.00014 2.69863 A1 2.12242 0.00001 0.00000 0.00012 0.00012 2.12254 A2 2.04211 -0.00001 0.00000 -0.00007 -0.00007 2.04204 A3 2.11848 0.00000 0.00000 -0.00003 -0.00003 2.11844 A4 2.05091 0.00006 0.00000 0.00014 0.00014 2.05105 A5 2.10333 -0.00008 0.00000 -0.00051 -0.00051 2.10281 A6 2.12223 0.00001 0.00000 0.00047 0.00047 2.12270 A7 2.06246 -0.00007 0.00000 -0.00038 -0.00038 2.06208 A8 2.10942 0.00021 0.00000 0.00100 0.00100 2.11042 A9 2.10331 -0.00014 0.00000 -0.00045 -0.00045 2.10286 A10 2.12371 0.00005 0.00000 0.00027 0.00027 2.12398 A11 2.04208 -0.00003 0.00000 -0.00013 -0.00013 2.04195 A12 2.11734 -0.00003 0.00000 -0.00014 -0.00014 2.11720 A13 2.09760 -0.00002 0.00000 -0.00002 -0.00002 2.09758 A14 2.12716 0.00001 0.00000 0.00000 0.00000 2.12716 A15 2.05842 0.00001 0.00000 0.00002 0.00002 2.05845 A16 2.10885 -0.00004 0.00000 -0.00014 -0.00014 2.10871 A17 2.12105 0.00002 0.00000 0.00007 0.00007 2.12113 A18 2.05328 0.00002 0.00000 0.00006 0.00006 2.05334 A19 2.14673 0.00000 0.00000 -0.00015 -0.00015 2.14657 A20 2.12633 -0.00001 0.00000 -0.00004 -0.00004 2.12629 A21 1.94767 0.00000 0.00000 0.00038 0.00038 1.94805 A22 2.13168 -0.00017 0.00000 -0.00047 -0.00047 2.13121 A23 2.16434 0.00008 0.00000 0.00005 0.00005 2.16438 A24 1.67219 0.00018 0.00000 -0.00243 -0.00243 1.66977 A25 1.97784 0.00006 0.00000 0.00034 0.00034 1.97818 A26 1.72759 0.00005 0.00000 0.00334 0.00334 1.73093 A27 2.12759 0.00009 0.00000 0.00041 0.00040 2.12800 A28 1.87408 -0.00002 0.00000 -0.00296 -0.00295 1.87112 A29 2.24618 -0.00007 0.00000 -0.00065 -0.00065 2.24554 D1 -0.00927 0.00001 0.00000 0.00059 0.00059 -0.00868 D2 -3.02854 0.00006 0.00000 -0.00034 -0.00034 -3.02889 D3 -3.13093 -0.00001 0.00000 0.00013 0.00013 -3.13080 D4 0.13298 0.00003 0.00000 -0.00080 -0.00080 0.13218 D5 0.02012 0.00000 0.00000 -0.00038 -0.00038 0.01974 D6 -3.12194 -0.00002 0.00000 -0.00075 -0.00075 -3.12269 D7 3.14091 0.00003 0.00000 0.00010 0.00010 3.14101 D8 -0.00115 0.00001 0.00000 -0.00027 -0.00027 -0.00142 D9 -0.01481 -0.00003 0.00000 -0.00082 -0.00082 -0.01562 D10 -3.02154 -0.00003 0.00000 -0.00225 -0.00225 -3.02379 D11 3.00305 -0.00008 0.00000 0.00006 0.00006 3.00311 D12 -0.00368 -0.00009 0.00000 -0.00137 -0.00137 -0.00506 D13 -2.77053 -0.00004 0.00000 -0.00141 -0.00141 -2.77194 D14 -0.03277 -0.00006 0.00000 -0.00075 -0.00075 -0.03352 D15 0.49846 0.00000 0.00000 -0.00236 -0.00236 0.49610 D16 -3.04696 -0.00002 0.00000 -0.00170 -0.00170 -3.04866 D17 0.02948 0.00003 0.00000 0.00090 0.00090 0.03038 D18 -3.12289 0.00000 0.00000 0.00064 0.00064 -3.12225 D19 3.03671 0.00006 0.00000 0.00244 0.00244 3.03915 D20 -0.11567 0.00003 0.00000 0.00219 0.00219 -0.11348 D21 2.90318 0.00001 0.00000 0.00289 0.00290 2.90608 D22 -0.39462 -0.00016 0.00000 0.00225 0.00225 -0.39236 D23 1.08046 -0.00013 0.00000 0.00062 0.00062 1.08107 D24 -0.10040 0.00000 0.00000 0.00142 0.00142 -0.09898 D25 2.88499 -0.00017 0.00000 0.00078 0.00078 2.88577 D26 -1.92313 -0.00014 0.00000 -0.00086 -0.00086 -1.92398 D27 -0.01960 -0.00001 0.00000 -0.00069 -0.00069 -0.02028 D28 3.12402 -0.00002 0.00000 -0.00057 -0.00057 3.12345 D29 3.13324 0.00002 0.00000 -0.00042 -0.00042 3.13282 D30 -0.00633 0.00001 0.00000 -0.00030 -0.00030 -0.00663 D31 -0.00566 -0.00001 0.00000 0.00042 0.00042 -0.00524 D32 3.13638 0.00001 0.00000 0.00078 0.00078 3.13716 D33 3.13399 0.00000 0.00000 0.00030 0.00030 3.13429 D34 -0.00715 0.00002 0.00000 0.00066 0.00066 -0.00649 D35 -0.99220 -0.00025 0.00000 -0.01023 -0.01024 -1.00243 D36 3.12893 -0.00013 0.00000 -0.00988 -0.00988 3.11905 D37 -1.81155 -0.00015 0.00000 0.00682 0.00682 -1.80473 D38 -1.32392 -0.00015 0.00000 0.00302 0.00301 -1.32091 Item Value Threshold Converged? Maximum Force 0.000383 0.000450 YES RMS Force 0.000095 0.000300 YES Maximum Displacement 0.019860 0.001800 NO RMS Displacement 0.004560 0.001200 NO Predicted change in Energy=-9.800181D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.713377 -0.192308 0.033223 2 6 0 0.217500 0.828742 0.508311 3 6 0 -0.142166 2.225358 0.285008 4 6 0 -1.391285 2.511325 -0.412039 5 6 0 -2.223217 1.522132 -0.815976 6 6 0 -1.873606 0.136430 -0.583093 7 1 0 -0.441599 -1.231593 0.213483 8 1 0 -1.632524 3.560762 -0.585244 9 1 0 -3.163180 1.732613 -1.321152 10 1 0 -2.575362 -0.626105 -0.921503 11 6 0 1.443975 0.473144 1.009629 12 1 0 2.023398 1.115604 1.664604 13 1 0 1.746382 -0.562619 1.097400 14 6 0 0.738149 3.234536 0.576588 15 1 0 0.587302 4.249348 0.227409 16 1 0 1.558918 3.139306 1.278378 17 8 0 2.197736 2.631549 -0.777053 18 16 0 2.791239 1.305040 -0.727724 19 8 0 4.074712 0.919761 -0.234174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461089 0.000000 3 C 2.496955 1.459369 0.000000 4 C 2.822666 2.503261 1.458750 0.000000 5 C 2.437224 2.862101 2.457126 1.354171 0.000000 6 C 1.354269 2.458288 2.848703 2.429407 1.447976 7 H 1.089252 2.183189 3.470631 3.911855 3.437579 8 H 3.913166 3.475972 2.182158 1.090649 2.134987 9 H 3.397232 3.948785 3.456743 2.138338 1.087673 10 H 2.136977 3.458472 3.937887 3.391911 2.179464 11 C 2.459748 1.371864 2.472078 3.770148 4.228653 12 H 3.444121 2.163463 2.797232 4.233266 4.934804 13 H 2.705553 2.149511 3.464016 4.644620 4.874927 14 C 3.761041 2.462433 1.370552 2.456604 3.693407 15 H 4.632254 3.451985 2.152202 2.710059 4.052823 16 H 4.220590 2.780487 2.171582 3.457682 4.615855 17 O 4.135854 2.970456 2.601558 3.609537 4.558196 18 S 3.886312 2.894612 3.236893 4.364434 5.019929 19 O 4.922803 3.929078 4.444793 5.695773 6.353366 6 7 8 9 10 6 C 0.000000 7 H 2.134634 0.000000 8 H 3.432809 5.002293 0.000000 9 H 2.180718 4.306811 2.495315 0.000000 10 H 1.090157 2.491537 4.304865 2.463493 0.000000 11 C 3.695468 2.663712 4.641320 5.314572 4.592678 12 H 4.604081 3.700174 4.940282 6.016313 5.556086 13 H 4.051795 2.452773 5.590221 5.934752 4.770480 14 C 4.214782 4.633568 2.660145 4.591030 5.303600 15 H 4.860975 5.576696 2.462150 4.774736 5.923891 16 H 4.925907 4.923497 3.719680 5.570866 6.009165 17 O 4.779023 4.782375 3.946026 5.462924 5.780626 18 S 4.811169 4.215639 4.967722 5.999173 5.706775 19 O 6.009812 5.022527 6.298467 7.364056 6.861896 11 12 13 14 15 11 C 0.000000 12 H 1.085116 0.000000 13 H 1.082571 1.793011 0.000000 14 C 2.882880 2.706569 3.963100 0.000000 15 H 3.950376 3.734736 5.025473 1.083755 0.000000 16 H 2.682136 2.111938 3.711084 1.084085 1.811289 17 O 2.901569 2.879266 3.730952 2.079983 2.493935 18 S 2.350653 2.519662 2.812642 3.104732 3.799812 19 O 2.944026 2.802071 3.064581 4.141035 4.843680 16 17 18 19 16 H 0.000000 17 O 2.211493 0.000000 18 S 2.984559 1.454066 0.000000 19 O 3.680138 2.597687 1.428053 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 -1.569411 -1.554943 0.122090 2 6 0 -0.586120 -0.608632 0.644025 3 6 0 -0.885144 0.813979 0.515498 4 6 0 -2.130141 1.199024 -0.139997 5 6 0 -3.012099 0.275542 -0.590675 6 6 0 -2.722478 -1.136352 -0.451724 7 1 0 -1.342554 -2.614655 0.231720 8 1 0 -2.325927 2.267050 -0.242488 9 1 0 -3.948886 0.559361 -1.064922 10 1 0 -3.463128 -1.843823 -0.825039 11 6 0 0.630194 -1.049623 1.100227 12 1 0 1.247874 -0.476592 1.784027 13 1 0 0.886436 -2.101293 1.117247 14 6 0 0.044387 1.762392 0.854463 15 1 0 -0.065291 2.803088 0.572600 16 1 0 0.870270 1.586251 1.534265 17 8 0 1.454838 1.182563 -0.560017 18 16 0 1.988047 -0.169468 -0.604804 19 8 0 3.259828 -0.642090 -0.159230 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0147626 0.6896383 0.5912563 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.2791132175 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: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-TS-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000485 0.000260 0.000056 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372378410464E-02 A.U. after 15 cycles NFock= 14 Conv=0.26D-08 -V/T= 0.9999 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 -0.000065148 -0.000031525 -0.000063589 2 6 0.000276969 -0.000115456 0.000029795 3 6 0.000166224 0.000220156 0.000026068 4 6 -0.000085171 0.000015080 -0.000001740 5 6 0.000022733 0.000074403 -0.000007587 6 6 0.000048522 -0.000061077 0.000036640 7 1 0.000003272 -0.000002193 -0.000011616 8 1 -0.000001399 -0.000001125 0.000000985 9 1 -0.000001195 0.000001115 0.000002207 10 1 -0.000000800 0.000000066 0.000005049 11 6 -0.000063595 0.000057247 0.000100495 12 1 -0.000033597 -0.000021895 0.000022867 13 1 0.000007941 0.000020569 -0.000024128 14 6 -0.000183657 -0.000184100 0.000030606 15 1 0.000042332 -0.000025018 -0.000046579 16 1 -0.000056015 -0.000009253 -0.000149778 17 8 0.000274566 -0.000138140 0.000110199 18 16 -0.000252766 0.000195125 -0.000000904 19 8 -0.000099216 0.000006021 -0.000058990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000276969 RMS 0.000097293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000345467 RMS 0.000099993 Search for a saddle point. Step number 10 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01988 0.00314 0.00778 0.00880 0.01123 Eigenvalues --- 0.01315 0.01818 0.01900 0.02242 0.02284 Eigenvalues --- 0.02527 0.02538 0.02855 0.03026 0.03072 Eigenvalues --- 0.03461 0.05901 0.07178 0.08089 0.08288 Eigenvalues --- 0.09090 0.10378 0.10695 0.10937 0.11141 Eigenvalues --- 0.11213 0.12964 0.14679 0.14821 0.16410 Eigenvalues --- 0.17492 0.21129 0.25835 0.26210 0.26395 Eigenvalues --- 0.26583 0.27334 0.27436 0.27680 0.28004 Eigenvalues --- 0.35939 0.39388 0.40000 0.43684 0.47214 Eigenvalues --- 0.50159 0.65008 0.65361 0.70623 0.71712 Eigenvalues --- 0.89259 Eigenvectors required to have negative eigenvalues: R17 D22 R18 D15 D25 1 -0.67192 -0.32329 -0.31373 0.30641 -0.24763 D13 A29 D36 D23 R19 1 0.23598 -0.12618 0.10474 -0.10105 0.09505 RFO step: Lambda0=8.768042212D-08 Lambda=-6.92376026D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00467581 RMS(Int)= 0.00002495 Iteration 2 RMS(Cart)= 0.00003663 RMS(Int)= 0.00000203 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000203 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76106 0.00005 0.00000 0.00011 0.00011 2.76117 R2 2.55920 -0.00002 0.00000 -0.00007 -0.00007 2.55913 R3 2.05839 0.00000 0.00000 0.00001 0.00001 2.05840 R4 2.75781 0.00011 0.00000 0.00028 0.00028 2.75809 R5 2.59245 -0.00006 0.00000 -0.00023 -0.00023 2.59222 R6 2.75664 0.00002 0.00000 0.00005 0.00005 2.75668 R7 2.58997 -0.00032 0.00000 -0.00025 -0.00025 2.58972 R8 2.55901 -0.00003 0.00000 -0.00005 -0.00005 2.55896 R9 2.06103 0.00000 0.00000 -0.00001 -0.00001 2.06102 R10 2.73628 0.00009 0.00000 0.00012 0.00012 2.73640 R11 2.05541 0.00000 0.00000 0.00000 0.00000 2.05541 R12 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R13 2.05057 -0.00002 0.00000 -0.00009 -0.00009 2.05048 R14 2.04576 -0.00002 0.00000 -0.00001 -0.00001 2.04575 R15 2.04800 -0.00001 0.00000 -0.00004 -0.00004 2.04796 R16 2.04862 -0.00016 0.00000 -0.00018 -0.00018 2.04844 R17 3.93060 -0.00014 0.00000 0.00093 0.00093 3.93153 R18 4.17912 0.00004 0.00000 -0.00347 -0.00347 4.17564 R19 2.74779 -0.00033 0.00000 -0.00055 -0.00055 2.74724 R20 2.69863 -0.00011 0.00000 -0.00048 -0.00048 2.69814 A1 2.12254 -0.00001 0.00000 0.00000 0.00000 2.12253 A2 2.04204 0.00001 0.00000 -0.00003 -0.00003 2.04201 A3 2.11844 0.00000 0.00000 0.00003 0.00003 2.11847 A4 2.05105 -0.00007 0.00000 -0.00010 -0.00010 2.05095 A5 2.10281 0.00009 0.00000 0.00017 0.00017 2.10298 A6 2.12270 -0.00002 0.00000 -0.00005 -0.00005 2.12266 A7 2.06208 0.00009 0.00000 0.00006 0.00006 2.06214 A8 2.11042 -0.00025 0.00000 -0.00011 -0.00011 2.11032 A9 2.10286 0.00016 0.00000 0.00016 0.00016 2.10302 A10 2.12398 -0.00006 0.00000 -0.00007 -0.00007 2.12391 A11 2.04195 0.00003 0.00000 -0.00001 -0.00001 2.04194 A12 2.11720 0.00003 0.00000 0.00007 0.00007 2.11727 A13 2.09758 0.00002 0.00000 0.00004 0.00004 2.09762 A14 2.12716 -0.00001 0.00000 0.00002 0.00002 2.12718 A15 2.05845 -0.00001 0.00000 -0.00006 -0.00006 2.05838 A16 2.10871 0.00004 0.00000 0.00005 0.00005 2.10877 A17 2.12113 -0.00002 0.00000 0.00001 0.00001 2.12114 A18 2.05334 -0.00002 0.00000 -0.00006 -0.00006 2.05328 A19 2.14657 -0.00002 0.00000 0.00023 0.00023 2.14680 A20 2.12629 0.00001 0.00000 0.00027 0.00027 2.12656 A21 1.94805 0.00000 0.00000 0.00023 0.00023 1.94828 A22 2.13121 0.00017 0.00000 0.00040 0.00040 2.13162 A23 2.16438 -0.00006 0.00000 -0.00012 -0.00012 2.16426 A24 1.66977 -0.00031 0.00000 0.00175 0.00175 1.67152 A25 1.97818 -0.00009 0.00000 -0.00005 -0.00005 1.97814 A26 1.73093 0.00005 0.00000 -0.00148 -0.00148 1.72945 A27 2.12800 -0.00024 0.00000 0.00042 0.00041 2.12841 A28 1.87112 -0.00006 0.00000 0.00499 0.00500 1.87612 A29 2.24554 0.00007 0.00000 0.00206 0.00206 2.24760 D1 -0.00868 -0.00003 0.00000 0.00001 0.00001 -0.00867 D2 -3.02889 -0.00006 0.00000 -0.00021 -0.00021 -3.02910 D3 -3.13080 -0.00001 0.00000 0.00010 0.00010 -3.13070 D4 0.13218 -0.00004 0.00000 -0.00012 -0.00012 0.13206 D5 0.01974 0.00000 0.00000 0.00015 0.00015 0.01989 D6 -3.12269 0.00001 0.00000 0.00015 0.00015 -3.12254 D7 3.14101 -0.00002 0.00000 0.00006 0.00006 3.14107 D8 -0.00142 -0.00001 0.00000 0.00006 0.00006 -0.00137 D9 -0.01562 0.00004 0.00000 -0.00025 -0.00025 -0.01587 D10 -3.02379 0.00005 0.00000 -0.00125 -0.00125 -3.02504 D11 3.00311 0.00008 0.00000 0.00000 0.00000 3.00311 D12 -0.00506 0.00009 0.00000 -0.00101 -0.00101 -0.00606 D13 -2.77194 0.00005 0.00000 -0.00162 -0.00162 -2.77356 D14 -0.03352 0.00004 0.00000 0.00071 0.00071 -0.03281 D15 0.49610 0.00002 0.00000 -0.00185 -0.00185 0.49426 D16 -3.04866 0.00001 0.00000 0.00048 0.00048 -3.04818 D17 0.03038 -0.00002 0.00000 0.00033 0.00033 0.03072 D18 -3.12225 0.00000 0.00000 0.00036 0.00036 -3.12189 D19 3.03915 -0.00007 0.00000 0.00131 0.00131 3.04046 D20 -0.11348 -0.00004 0.00000 0.00134 0.00134 -0.11214 D21 2.90608 -0.00007 0.00000 -0.00094 -0.00094 2.90514 D22 -0.39236 0.00010 0.00000 0.00107 0.00107 -0.39129 D23 1.08107 0.00003 0.00000 -0.00043 -0.00043 1.08064 D24 -0.09898 -0.00005 0.00000 -0.00195 -0.00195 -0.10093 D25 2.88577 0.00012 0.00000 0.00006 0.00006 2.88582 D26 -1.92398 0.00005 0.00000 -0.00145 -0.00145 -1.92543 D27 -0.02028 0.00000 0.00000 -0.00017 -0.00017 -0.02046 D28 3.12345 0.00001 0.00000 -0.00022 -0.00022 3.12323 D29 3.13282 -0.00003 0.00000 -0.00021 -0.00021 3.13262 D30 -0.00663 -0.00002 0.00000 -0.00025 -0.00025 -0.00688 D31 -0.00524 0.00001 0.00000 -0.00007 -0.00007 -0.00531 D32 3.13716 0.00000 0.00000 -0.00007 -0.00007 3.13709 D33 3.13429 0.00000 0.00000 -0.00003 -0.00003 3.13426 D34 -0.00649 -0.00001 0.00000 -0.00003 -0.00003 -0.00652 D35 -1.00243 0.00035 0.00000 0.01241 0.01241 -0.99002 D36 3.11905 0.00024 0.00000 0.01187 0.01187 3.13092 D37 -1.80473 -0.00003 0.00000 -0.01493 -0.01492 -1.81965 D38 -1.32091 0.00000 0.00000 -0.01110 -0.01111 -1.33201 Item Value Threshold Converged? Maximum Force 0.000345 0.000450 YES RMS Force 0.000100 0.000300 YES Maximum Displacement 0.024747 0.001800 NO RMS Displacement 0.004676 0.001200 NO Predicted change in Energy=-3.418226D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.712265 -0.192141 0.033690 2 6 0 0.217768 0.829479 0.509382 3 6 0 -0.142518 2.225983 0.285407 4 6 0 -1.391056 2.511175 -0.413048 5 6 0 -2.222131 1.521448 -0.817356 6 6 0 -1.872086 0.135923 -0.583673 7 1 0 -0.440172 -1.231256 0.214493 8 1 0 -1.632491 3.560440 -0.586984 9 1 0 -3.161771 1.731263 -1.323408 10 1 0 -2.573270 -0.626993 -0.922407 11 6 0 1.443819 0.474791 1.012048 12 1 0 2.023028 1.118239 1.666158 13 1 0 1.747214 -0.560657 1.100062 14 6 0 0.736461 3.235601 0.578862 15 1 0 0.586491 4.250275 0.228971 16 1 0 1.556325 3.140422 1.281568 17 8 0 2.202010 2.635841 -0.770519 18 16 0 2.787096 1.305619 -0.729901 19 8 0 4.070540 0.907573 -0.247269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461147 0.000000 3 C 2.497057 1.459519 0.000000 4 C 2.822808 2.503456 1.458773 0.000000 5 C 2.437285 2.862194 2.457080 1.354145 0.000000 6 C 1.354234 2.458308 2.848694 2.429470 1.448039 7 H 1.089258 2.183225 3.470753 3.912004 3.437654 8 H 3.913300 3.476151 2.182169 1.090643 2.135002 9 H 3.397246 3.948875 3.456721 2.138329 1.087674 10 H 2.136951 3.458500 3.937873 3.391928 2.179480 11 C 2.459813 1.371743 2.472073 3.770182 4.228640 12 H 3.444398 2.163442 2.796992 4.233124 4.934754 13 H 2.705918 2.149555 3.464118 4.644824 4.875177 14 C 3.761042 2.462376 1.370419 2.456625 3.693374 15 H 4.632490 3.452019 2.152301 2.710600 4.053351 16 H 4.220152 2.780013 2.171314 3.457562 4.615549 17 O 4.139714 2.972929 2.603801 3.612956 4.562575 18 S 3.882252 2.892054 3.234279 4.360128 5.014637 19 O 4.915642 3.927146 4.446551 5.694563 6.348193 6 7 8 9 10 6 C 0.000000 7 H 2.134625 0.000000 8 H 3.432890 5.002434 0.000000 9 H 2.180735 4.306827 2.495377 0.000000 10 H 1.090156 2.491542 4.304901 2.463434 0.000000 11 C 3.695454 2.663853 4.641316 5.314559 4.592717 12 H 4.604194 3.700651 4.940022 6.016266 5.556300 13 H 4.052101 2.453282 5.590347 5.935001 4.770887 14 C 4.214737 4.633578 2.660198 4.591065 5.303561 15 H 4.861367 5.576865 2.462832 4.775435 5.924315 16 H 4.925459 4.923030 3.719738 5.570643 6.008701 17 O 4.783593 4.786001 3.948667 5.467549 5.785539 18 S 4.805991 4.212228 4.963607 5.993533 5.701366 19 O 6.001951 5.013416 6.299022 7.358184 6.852074 11 12 13 14 15 11 C 0.000000 12 H 1.085066 0.000000 13 H 1.082566 1.793106 0.000000 14 C 2.882720 2.705677 3.962934 0.000000 15 H 3.949999 3.733469 5.025051 1.083733 0.000000 16 H 2.681583 2.110674 3.710441 1.083989 1.811163 17 O 2.902160 2.876203 3.731422 2.080474 2.493046 18 S 2.351394 2.521906 2.813024 3.105285 3.799091 19 O 2.944970 2.810319 3.060857 4.149493 4.851706 16 17 18 19 16 H 0.000000 17 O 2.209654 0.000000 18 S 2.987860 1.453777 0.000000 19 O 3.693811 2.598481 1.427797 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 -1.566790 -1.555287 0.125355 2 6 0 -0.585357 -0.606625 0.646679 3 6 0 -0.885813 0.815464 0.514075 4 6 0 -2.129967 1.197547 -0.144796 5 6 0 -3.010124 0.271958 -0.594592 6 6 0 -2.719271 -1.139331 -0.451461 7 1 0 -1.339022 -2.614485 0.238075 8 1 0 -2.326561 2.265100 -0.250557 9 1 0 -3.946408 0.553501 -1.071186 10 1 0 -3.458601 -1.848487 -0.824194 11 6 0 0.630484 -1.044981 1.106301 12 1 0 1.247033 -0.468992 1.788556 13 1 0 0.888386 -2.096191 1.126117 14 6 0 0.041536 1.765603 0.853648 15 1 0 -0.067703 2.805468 0.568651 16 1 0 0.866063 1.591531 1.535475 17 8 0 1.459723 1.186234 -0.553992 18 16 0 1.985136 -0.168350 -0.604105 19 8 0 3.256084 -0.651226 -0.168073 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0101398 0.6904266 0.5917290 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.2749872053 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: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-TS-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000726 0.000069 -0.000089 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372814845582E-02 A.U. after 15 cycles NFock= 14 Conv=0.37D-08 -V/T= 0.9999 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 -0.000065931 -0.000032462 -0.000061005 2 6 0.000251681 -0.000121565 0.000102005 3 6 0.000169614 0.000267355 0.000080209 4 6 -0.000075461 -0.000010339 -0.000034320 5 6 0.000024946 0.000081544 -0.000008625 6 6 0.000051572 -0.000060264 0.000037541 7 1 0.000003795 -0.000000732 -0.000010290 8 1 -0.000005648 -0.000000638 0.000009341 9 1 -0.000000085 0.000001048 0.000001237 10 1 -0.000000595 -0.000000597 0.000003440 11 6 -0.000213371 0.000020324 0.000053817 12 1 -0.000002536 -0.000011523 -0.000022545 13 1 -0.000001997 0.000011084 -0.000002292 14 6 -0.000228357 -0.000138709 0.000055760 15 1 -0.000007770 -0.000015275 -0.000008145 16 1 -0.000015528 -0.000005259 -0.000085410 17 8 0.000245561 -0.000228249 -0.000038962 18 16 -0.000071422 0.000229634 -0.000062375 19 8 -0.000058469 0.000014623 -0.000009379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000267355 RMS 0.000097153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000277778 RMS 0.000060792 Search for a saddle point. Step number 11 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03650 0.00449 0.00720 0.00846 0.01127 Eigenvalues --- 0.01332 0.01859 0.01936 0.02250 0.02300 Eigenvalues --- 0.02489 0.02633 0.02864 0.03049 0.03174 Eigenvalues --- 0.03548 0.05903 0.07208 0.08144 0.08323 Eigenvalues --- 0.09107 0.10379 0.10696 0.10937 0.11142 Eigenvalues --- 0.11213 0.13080 0.14680 0.14825 0.16418 Eigenvalues --- 0.17603 0.21229 0.25885 0.26211 0.26396 Eigenvalues --- 0.26593 0.27335 0.27440 0.27686 0.28004 Eigenvalues --- 0.36097 0.39390 0.40005 0.43703 0.47291 Eigenvalues --- 0.50179 0.65104 0.65402 0.70632 0.71728 Eigenvalues --- 0.89597 Eigenvectors required to have negative eigenvalues: R17 D15 D22 D13 R18 1 -0.70774 0.32089 -0.28930 0.25886 -0.23873 D25 A29 R19 D14 R5 1 -0.21951 -0.14638 0.12468 -0.09429 0.08936 RFO step: Lambda0=1.934408872D-06 Lambda=-1.17776495D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00144220 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000161 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76117 0.00006 0.00000 -0.00008 -0.00008 2.76108 R2 2.55913 -0.00005 0.00000 0.00005 0.00005 2.55918 R3 2.05840 0.00000 0.00000 -0.00001 -0.00001 2.05839 R4 2.75809 0.00015 0.00000 -0.00025 -0.00025 2.75784 R5 2.59222 -0.00019 0.00000 0.00021 0.00021 2.59243 R6 2.75668 0.00005 0.00000 -0.00012 -0.00012 2.75656 R7 2.58972 -0.00022 0.00000 0.00022 0.00022 2.58994 R8 2.55896 -0.00005 0.00000 0.00006 0.00006 2.55902 R9 2.06102 0.00000 0.00000 -0.00001 -0.00001 2.06101 R10 2.73640 0.00006 0.00000 -0.00007 -0.00007 2.73633 R11 2.05541 0.00000 0.00000 -0.00001 -0.00001 2.05540 R12 2.06010 0.00000 0.00000 0.00001 0.00001 2.06011 R13 2.05048 -0.00002 0.00000 0.00002 0.00002 2.05050 R14 2.04575 -0.00001 0.00000 0.00005 0.00005 2.04580 R15 2.04796 -0.00001 0.00000 0.00008 0.00008 2.04803 R16 2.04844 -0.00006 0.00000 -0.00012 -0.00012 2.04832 R17 3.93153 0.00014 0.00000 -0.00520 -0.00520 3.92632 R18 4.17564 0.00000 0.00000 -0.00403 -0.00403 4.17161 R19 2.74724 -0.00028 0.00000 0.00031 0.00031 2.74755 R20 2.69814 -0.00006 0.00000 0.00014 0.00014 2.69828 A1 2.12253 0.00001 0.00000 -0.00005 -0.00005 2.12248 A2 2.04201 0.00000 0.00000 0.00007 0.00007 2.04208 A3 2.11847 -0.00001 0.00000 -0.00002 -0.00002 2.11846 A4 2.05095 -0.00003 0.00000 0.00002 0.00002 2.05097 A5 2.10298 -0.00002 0.00000 0.00006 0.00006 2.10304 A6 2.12266 0.00006 0.00000 -0.00014 -0.00014 2.12252 A7 2.06214 -0.00001 0.00000 0.00012 0.00012 2.06226 A8 2.11032 0.00007 0.00000 -0.00018 -0.00018 2.11014 A9 2.10302 -0.00005 0.00000 0.00000 0.00000 2.10302 A10 2.12391 0.00000 0.00000 -0.00006 -0.00006 2.12385 A11 2.04194 0.00000 0.00000 0.00008 0.00008 2.04202 A12 2.11727 0.00000 0.00000 -0.00002 -0.00002 2.11725 A13 2.09762 0.00002 0.00000 -0.00003 -0.00003 2.09759 A14 2.12718 -0.00001 0.00000 -0.00002 -0.00002 2.12717 A15 2.05838 -0.00001 0.00000 0.00005 0.00005 2.05843 A16 2.10877 0.00002 0.00000 0.00002 0.00002 2.10879 A17 2.12114 -0.00001 0.00000 -0.00005 -0.00005 2.12109 A18 2.05328 -0.00001 0.00000 0.00003 0.00003 2.05331 A19 2.14680 0.00001 0.00000 -0.00017 -0.00017 2.14663 A20 2.12656 0.00000 0.00000 -0.00019 -0.00019 2.12638 A21 1.94828 0.00000 0.00000 -0.00028 -0.00028 1.94800 A22 2.13162 0.00000 0.00000 -0.00034 -0.00034 2.13128 A23 2.16426 -0.00001 0.00000 0.00008 0.00008 2.16434 A24 1.67152 0.00014 0.00000 0.00133 0.00133 1.67285 A25 1.97814 0.00001 0.00000 0.00008 0.00008 1.97822 A26 1.72945 -0.00011 0.00000 -0.00040 -0.00040 1.72905 A27 2.12841 0.00003 0.00000 -0.00026 -0.00026 2.12815 A28 1.87612 0.00006 0.00000 0.00005 0.00005 1.87617 A29 2.24760 0.00000 0.00000 -0.00060 -0.00060 2.24700 D1 -0.00867 -0.00002 0.00000 -0.00136 -0.00136 -0.01003 D2 -3.02910 -0.00005 0.00000 -0.00076 -0.00076 -3.02986 D3 -3.13070 -0.00001 0.00000 -0.00142 -0.00142 -3.13212 D4 0.13206 -0.00004 0.00000 -0.00082 -0.00082 0.13124 D5 0.01989 -0.00001 0.00000 0.00027 0.00027 0.02016 D6 -3.12254 0.00001 0.00000 0.00018 0.00018 -3.12236 D7 3.14107 -0.00002 0.00000 0.00033 0.00033 3.14140 D8 -0.00137 0.00000 0.00000 0.00024 0.00024 -0.00113 D9 -0.01587 0.00003 0.00000 0.00168 0.00168 -0.01419 D10 -3.02504 0.00003 0.00000 0.00223 0.00223 -3.02281 D11 3.00311 0.00006 0.00000 0.00108 0.00108 3.00419 D12 -0.00606 0.00005 0.00000 0.00164 0.00164 -0.00443 D13 -2.77356 0.00000 0.00000 0.00132 0.00132 -2.77224 D14 -0.03281 0.00001 0.00000 -0.00075 -0.00075 -0.03356 D15 0.49426 -0.00002 0.00000 0.00194 0.00194 0.49619 D16 -3.04818 -0.00001 0.00000 -0.00013 -0.00013 -3.04832 D17 0.03072 -0.00003 0.00000 -0.00099 -0.00099 0.02972 D18 -3.12189 -0.00002 0.00000 -0.00114 -0.00114 -3.12302 D19 3.04046 -0.00002 0.00000 -0.00156 -0.00156 3.03890 D20 -0.11214 0.00000 0.00000 -0.00170 -0.00170 -0.11384 D21 2.90514 0.00005 0.00000 -0.00117 -0.00117 2.90397 D22 -0.39129 0.00006 0.00000 -0.00274 -0.00274 -0.39402 D23 1.08064 0.00009 0.00000 -0.00149 -0.00149 1.07915 D24 -0.10093 0.00004 0.00000 -0.00062 -0.00062 -0.10154 D25 2.88582 0.00005 0.00000 -0.00218 -0.00218 2.88365 D26 -1.92543 0.00008 0.00000 -0.00093 -0.00093 -1.92637 D27 -0.02046 0.00001 0.00000 -0.00012 -0.00012 -0.02058 D28 3.12323 0.00001 0.00000 -0.00016 -0.00016 3.12307 D29 3.13262 0.00000 0.00000 0.00004 0.00004 3.13265 D30 -0.00688 0.00000 0.00000 -0.00001 -0.00001 -0.00689 D31 -0.00531 0.00001 0.00000 0.00050 0.00050 -0.00481 D32 3.13709 0.00000 0.00000 0.00059 0.00059 3.13768 D33 3.13426 0.00001 0.00000 0.00055 0.00055 3.13481 D34 -0.00652 0.00000 0.00000 0.00064 0.00064 -0.00588 D35 -0.99002 0.00006 0.00000 0.00152 0.00152 -0.98850 D36 3.13092 0.00005 0.00000 0.00163 0.00163 3.13255 D37 -1.81965 0.00001 0.00000 -0.00103 -0.00103 -1.82068 D38 -1.33201 0.00001 0.00000 -0.00019 -0.00019 -1.33220 Item Value Threshold Converged? Maximum Force 0.000278 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.005592 0.001800 NO RMS Displacement 0.001442 0.001200 NO Predicted change in Energy= 3.783731D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711542 -0.192066 0.032656 2 6 0 0.217947 0.829614 0.509142 3 6 0 -0.142384 2.225971 0.285177 4 6 0 -1.391445 2.511264 -0.412160 5 6 0 -2.222502 1.521496 -0.816506 6 6 0 -1.871735 0.135983 -0.584072 7 1 0 -0.438790 -1.231217 0.212235 8 1 0 -1.633440 3.560554 -0.585140 9 1 0 -3.162641 1.731342 -1.321610 10 1 0 -2.572616 -0.627015 -0.923265 11 6 0 1.444111 0.475160 1.012001 12 1 0 2.022199 1.118156 1.667563 13 1 0 1.747490 -0.560311 1.100115 14 6 0 0.737437 3.235465 0.577081 15 1 0 0.587551 4.249787 0.226012 16 1 0 1.556777 3.141064 1.280403 17 8 0 2.201782 2.635947 -0.769469 18 16 0 2.785734 1.305059 -0.728523 19 8 0 4.069061 0.906773 -0.245563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461102 0.000000 3 C 2.496920 1.459387 0.000000 4 C 2.822786 2.503375 1.458707 0.000000 5 C 2.437287 2.862138 2.457007 1.354175 0.000000 6 C 1.354259 2.458255 2.848561 2.429442 1.448001 7 H 1.089255 2.183228 3.470638 3.911979 3.437639 8 H 3.913275 3.476078 2.182158 1.090639 2.135013 9 H 3.397266 3.948815 3.456642 2.138343 1.087670 10 H 2.136952 3.458440 3.937753 3.391930 2.179467 11 C 2.459909 1.371854 2.471958 3.770190 4.228748 12 H 3.444263 2.163451 2.797081 4.233080 4.934649 13 H 2.705903 2.149568 3.463973 4.644832 4.875263 14 C 3.760839 2.462236 1.370537 2.456666 3.693374 15 H 4.631964 3.451717 2.152240 2.710379 4.053000 16 H 4.220415 2.780307 2.171409 3.457374 4.615515 17 O 4.138662 2.972084 2.602974 3.613101 4.562730 18 S 3.879655 2.889878 3.232575 4.359340 5.013683 19 O 4.913148 3.925125 4.445023 5.693793 6.347253 6 7 8 9 10 6 C 0.000000 7 H 2.134637 0.000000 8 H 3.432851 5.002406 0.000000 9 H 2.180726 4.306831 2.495367 0.000000 10 H 1.090162 2.491512 4.304894 2.463464 0.000000 11 C 3.695583 2.663957 4.641318 5.314687 4.592837 12 H 4.604047 3.700541 4.940008 6.016121 5.556109 13 H 4.052173 2.453216 5.590375 5.935133 4.770936 14 C 4.214599 4.633343 2.660357 4.591081 5.303418 15 H 4.860834 5.576286 2.462887 4.775106 5.923740 16 H 4.925594 4.923425 3.719369 5.570520 6.008865 17 O 4.783068 4.784487 3.949405 5.468108 5.784934 18 S 4.804126 4.208952 4.963559 5.993049 5.699365 19 O 6.000147 5.010120 6.298919 7.357669 6.850085 11 12 13 14 15 11 C 0.000000 12 H 1.085076 0.000000 13 H 1.082591 1.792963 0.000000 14 C 2.882330 2.706060 3.962535 0.000000 15 H 3.949592 3.734085 5.024595 1.083773 0.000000 16 H 2.681749 2.111556 3.710667 1.083924 1.811189 17 O 2.901155 2.876641 3.730655 2.077721 2.490222 18 S 2.349066 2.521735 2.810956 3.102674 3.796652 19 O 2.942468 2.809694 3.058247 4.147200 4.849643 16 17 18 19 16 H 0.000000 17 O 2.207521 0.000000 18 S 2.986141 1.453939 0.000000 19 O 3.692181 2.598317 1.427869 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 -1.565519 -1.555296 0.124759 2 6 0 -0.584585 -0.606361 0.646404 3 6 0 -0.885373 0.815513 0.513702 4 6 0 -2.130328 1.197351 -0.143651 5 6 0 -3.010476 0.271512 -0.593041 6 6 0 -2.718637 -1.139650 -0.451068 7 1 0 -1.336898 -2.614430 0.236317 8 1 0 -2.327678 2.264847 -0.248533 9 1 0 -3.947459 0.552827 -1.068386 10 1 0 -3.457690 -1.849049 -0.823903 11 6 0 0.631617 -1.044235 1.105861 12 1 0 1.247194 -0.468537 1.789254 13 1 0 0.889683 -2.095428 1.125836 14 6 0 0.042753 1.765788 0.851238 15 1 0 -0.066708 2.805312 0.564931 16 1 0 0.867070 1.592712 1.533468 17 8 0 1.459383 1.186569 -0.553962 18 16 0 1.983843 -0.168569 -0.603760 19 8 0 3.254902 -0.651429 -0.167794 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0111689 0.6908778 0.5919639 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3150911381 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: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-TS-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000105 -0.000101 -0.000036 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372777239568E-02 A.U. after 13 cycles NFock= 12 Conv=0.66D-08 -V/T= 0.9999 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 -0.000003378 -0.000002098 -0.000005614 2 6 0.000010811 -0.000008968 0.000007970 3 6 0.000007388 0.000018526 0.000017819 4 6 -0.000004507 -0.000001256 -0.000001933 5 6 0.000002550 0.000005015 -0.000001833 6 6 0.000004272 -0.000003532 0.000001468 7 1 -0.000000635 0.000000093 0.000000716 8 1 -0.000001451 -0.000000068 0.000002549 9 1 0.000000966 0.000000032 -0.000001504 10 1 -0.000000794 -0.000000021 0.000001748 11 6 -0.000016538 0.000004924 -0.000002923 12 1 0.000000144 -0.000002084 -0.000001201 13 1 0.000000462 -0.000000221 0.000000206 14 6 -0.000004045 -0.000012413 -0.000008635 15 1 -0.000002534 -0.000001003 -0.000002741 16 1 -0.000000471 0.000000250 -0.000006809 17 8 0.000007138 -0.000013232 0.000008976 18 16 0.000004916 0.000014368 -0.000010232 19 8 -0.000004295 0.000001685 0.000001973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018526 RMS 0.000006515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000030301 RMS 0.000006065 Search for a saddle point. Step number 12 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03713 0.00518 0.00653 0.00854 0.01108 Eigenvalues --- 0.01331 0.01853 0.01921 0.02250 0.02295 Eigenvalues --- 0.02465 0.02691 0.02860 0.03046 0.03130 Eigenvalues --- 0.03515 0.05956 0.07210 0.08111 0.08345 Eigenvalues --- 0.09118 0.10378 0.10696 0.10937 0.11142 Eigenvalues --- 0.11213 0.13184 0.14680 0.14824 0.16423 Eigenvalues --- 0.17718 0.21327 0.25927 0.26211 0.26395 Eigenvalues --- 0.26605 0.27335 0.27443 0.27687 0.28004 Eigenvalues --- 0.35903 0.39391 0.40009 0.43688 0.47174 Eigenvalues --- 0.50171 0.65107 0.65412 0.70644 0.71731 Eigenvalues --- 0.89908 Eigenvectors required to have negative eigenvalues: R17 D15 D22 D13 D25 1 -0.70287 0.33420 -0.29202 0.27307 -0.21737 R18 A29 R19 D14 R5 1 -0.21061 -0.14982 0.12597 -0.09359 0.09134 RFO step: Lambda0=3.912046510D-09 Lambda=-1.97522650D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00018336 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76108 0.00000 0.00000 0.00001 0.00001 2.76109 R2 2.55918 0.00000 0.00000 0.00000 0.00000 2.55917 R3 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R4 2.75784 0.00001 0.00000 -0.00001 -0.00001 2.75784 R5 2.59243 -0.00002 0.00000 -0.00001 -0.00001 2.59241 R6 2.75656 0.00000 0.00000 0.00001 0.00001 2.75656 R7 2.58994 -0.00001 0.00000 0.00000 0.00000 2.58994 R8 2.55902 0.00000 0.00000 0.00000 0.00000 2.55902 R9 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R10 2.73633 0.00000 0.00000 0.00000 0.00000 2.73633 R11 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R12 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R13 2.05050 0.00000 0.00000 -0.00001 -0.00001 2.05049 R14 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 R15 2.04803 0.00000 0.00000 0.00001 0.00001 2.04805 R16 2.04832 0.00000 0.00000 -0.00001 -0.00001 2.04831 R17 3.92632 0.00001 0.00000 -0.00019 -0.00019 3.92613 R18 4.17161 -0.00001 0.00000 -0.00043 -0.00043 4.17118 R19 2.74755 -0.00001 0.00000 0.00000 0.00000 2.74754 R20 2.69828 0.00000 0.00000 -0.00001 -0.00001 2.69828 A1 2.12248 0.00000 0.00000 0.00000 0.00000 2.12248 A2 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 A3 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A4 2.05097 0.00000 0.00000 0.00001 0.00001 2.05098 A5 2.10304 0.00000 0.00000 -0.00001 -0.00001 2.10303 A6 2.12252 0.00000 0.00000 -0.00001 -0.00001 2.12251 A7 2.06226 0.00000 0.00000 -0.00001 -0.00001 2.06225 A8 2.11014 0.00002 0.00000 0.00003 0.00003 2.11017 A9 2.10302 -0.00001 0.00000 -0.00004 -0.00004 2.10298 A10 2.12385 0.00000 0.00000 0.00001 0.00001 2.12386 A11 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A12 2.11725 0.00000 0.00000 -0.00001 -0.00001 2.11725 A13 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A14 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A15 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A16 2.10879 0.00000 0.00000 0.00000 0.00000 2.10878 A17 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A18 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A19 2.14663 0.00000 0.00000 0.00001 0.00001 2.14664 A20 2.12638 0.00000 0.00000 0.00001 0.00001 2.12639 A21 1.94800 0.00000 0.00000 0.00000 0.00000 1.94799 A22 2.13128 -0.00001 0.00000 -0.00006 -0.00006 2.13121 A23 2.16434 0.00000 0.00000 0.00003 0.00003 2.16437 A24 1.67285 0.00003 0.00000 0.00020 0.00020 1.67304 A25 1.97822 0.00000 0.00000 0.00002 0.00002 1.97824 A26 1.72905 -0.00001 0.00000 -0.00002 -0.00002 1.72903 A27 2.12815 0.00001 0.00000 0.00010 0.00010 2.12825 A28 1.87617 0.00001 0.00000 0.00011 0.00011 1.87628 A29 2.24700 0.00000 0.00000 0.00000 0.00000 2.24699 D1 -0.01003 0.00000 0.00000 -0.00004 -0.00004 -0.01007 D2 -3.02986 0.00000 0.00000 -0.00001 -0.00001 -3.02987 D3 -3.13212 0.00000 0.00000 -0.00003 -0.00003 -3.13215 D4 0.13124 0.00000 0.00000 0.00000 0.00000 0.13124 D5 0.02016 0.00000 0.00000 -0.00003 -0.00003 0.02013 D6 -3.12236 0.00000 0.00000 0.00001 0.00001 -3.12235 D7 3.14140 0.00000 0.00000 -0.00005 -0.00005 3.14135 D8 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D9 -0.01419 0.00000 0.00000 0.00014 0.00014 -0.01405 D10 -3.02281 0.00000 0.00000 0.00027 0.00027 -3.02254 D11 3.00419 0.00000 0.00000 0.00011 0.00011 3.00430 D12 -0.00443 0.00000 0.00000 0.00024 0.00024 -0.00419 D13 -2.77224 0.00000 0.00000 -0.00008 -0.00008 -2.77231 D14 -0.03356 0.00000 0.00000 -0.00002 -0.00002 -0.03359 D15 0.49619 0.00000 0.00000 -0.00005 -0.00005 0.49615 D16 -3.04832 0.00000 0.00000 0.00001 0.00001 -3.04831 D17 0.02972 0.00000 0.00000 -0.00018 -0.00018 0.02954 D18 -3.12302 0.00000 0.00000 -0.00019 -0.00019 -3.12321 D19 3.03890 0.00000 0.00000 -0.00030 -0.00030 3.03860 D20 -0.11384 0.00000 0.00000 -0.00031 -0.00031 -0.11415 D21 2.90397 0.00000 0.00000 -0.00018 -0.00018 2.90379 D22 -0.39402 0.00000 0.00000 -0.00025 -0.00025 -0.39427 D23 1.07915 0.00000 0.00000 -0.00028 -0.00028 1.07887 D24 -0.10154 0.00001 0.00000 -0.00005 -0.00005 -0.10160 D25 2.88365 0.00000 0.00000 -0.00012 -0.00012 2.88352 D26 -1.92637 0.00000 0.00000 -0.00015 -0.00015 -1.92651 D27 -0.02058 0.00000 0.00000 0.00011 0.00011 -0.02046 D28 3.12307 0.00000 0.00000 0.00008 0.00008 3.12314 D29 3.13265 0.00000 0.00000 0.00012 0.00012 3.13277 D30 -0.00689 0.00000 0.00000 0.00008 0.00008 -0.00681 D31 -0.00481 0.00000 0.00000 0.00000 0.00000 -0.00481 D32 3.13768 0.00000 0.00000 -0.00004 -0.00004 3.13764 D33 3.13481 0.00000 0.00000 0.00003 0.00003 3.13484 D34 -0.00588 0.00000 0.00000 -0.00001 -0.00001 -0.00589 D35 -0.98850 -0.00001 0.00000 0.00010 0.00010 -0.98840 D36 3.13255 0.00000 0.00000 0.00012 0.00012 3.13266 D37 -1.82068 0.00000 0.00000 0.00018 0.00018 -1.82050 D38 -1.33220 0.00000 0.00000 0.00027 0.00027 -1.33193 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000731 0.001800 YES RMS Displacement 0.000183 0.001200 YES Predicted change in Energy=-7.920102D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4611 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3543 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4594 -DE/DX = 0.0 ! ! R5 R(2,11) 1.3719 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4587 -DE/DX = 0.0 ! ! R7 R(3,14) 1.3705 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3542 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0906 -DE/DX = 0.0 ! ! R10 R(5,6) 1.448 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0877 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0902 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0851 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0826 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0838 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0839 -DE/DX = 0.0 ! ! R17 R(14,17) 2.0777 -DE/DX = 0.0 ! ! R18 R(16,17) 2.2075 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4539 -DE/DX = 0.0 ! ! R20 R(18,19) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.6092 -DE/DX = 0.0 ! ! A2 A(2,1,7) 117.0025 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3786 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.512 -DE/DX = 0.0 ! ! A5 A(1,2,11) 120.4952 -DE/DX = 0.0 ! ! A6 A(3,2,11) 121.6113 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.1588 -DE/DX = 0.0 ! ! A8 A(2,3,14) 120.9018 -DE/DX = 0.0 ! ! A9 A(4,3,14) 120.4943 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.6879 -DE/DX = 0.0 ! ! A11 A(3,4,8) 116.9993 -DE/DX = 0.0 ! ! A12 A(5,4,8) 121.3097 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.1831 -DE/DX = 0.0 ! ! A14 A(4,5,9) 121.8776 -DE/DX = 0.0 ! ! A15 A(6,5,9) 117.9392 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8245 -DE/DX = 0.0 ! ! A17 A(1,6,10) 121.5295 -DE/DX = 0.0 ! ! A18 A(5,6,10) 117.6459 -DE/DX = 0.0 ! ! A19 A(2,11,12) 122.9927 -DE/DX = 0.0 ! ! A20 A(2,11,13) 121.8325 -DE/DX = 0.0 ! ! A21 A(12,11,13) 111.6119 -DE/DX = 0.0 ! ! A22 A(3,14,15) 122.1131 -DE/DX = 0.0 ! ! A23 A(3,14,16) 124.0076 -DE/DX = 0.0 ! ! A24 A(3,14,17) 95.847 -DE/DX = 0.0 ! ! A25 A(15,14,16) 113.3434 -DE/DX = 0.0 ! ! A26 A(15,14,17) 99.0671 -DE/DX = 0.0 ! ! A27 A(14,17,18) 121.9339 -DE/DX = 0.0 ! ! A28 A(16,17,18) 107.4968 -DE/DX = 0.0 ! ! A29 A(17,18,19) 128.7434 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.5746 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) -173.598 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.4571 -DE/DX = 0.0 ! ! D4 D(7,1,2,11) 7.5196 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.155 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -178.8983 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.9887 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.0646 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.8132 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) -173.1942 -DE/DX = 0.0 ! ! D11 D(11,2,3,4) 172.1274 -DE/DX = 0.0 ! ! D12 D(11,2,3,14) -0.2536 -DE/DX = 0.0 ! ! D13 D(1,2,11,12) -158.8375 -DE/DX = 0.0 ! ! D14 D(1,2,11,13) -1.9229 -DE/DX = 0.0 ! ! D15 D(3,2,11,12) 28.4298 -DE/DX = 0.0 ! ! D16 D(3,2,11,13) -174.6556 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 1.7031 -DE/DX = 0.0 ! ! D18 D(2,3,4,8) -178.9361 -DE/DX = 0.0 ! ! D19 D(14,3,4,5) 174.1164 -DE/DX = 0.0 ! ! D20 D(14,3,4,8) -6.5228 -DE/DX = 0.0 ! ! D21 D(2,3,14,15) 166.3853 -DE/DX = 0.0 ! ! D22 D(2,3,14,16) -22.5759 -DE/DX = 0.0 ! ! D23 D(2,3,14,17) 61.8308 -DE/DX = 0.0 ! ! D24 D(4,3,14,15) -5.8181 -DE/DX = 0.0 ! ! D25 D(4,3,14,16) 165.2207 -DE/DX = 0.0 ! ! D26 D(4,3,14,17) -110.3726 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) -1.1789 -DE/DX = 0.0 ! ! D28 D(3,4,5,9) 178.9386 -DE/DX = 0.0 ! ! D29 D(8,4,5,6) 179.4877 -DE/DX = 0.0 ! ! D30 D(8,4,5,9) -0.3948 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -0.2755 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) 179.7758 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) 179.6115 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) -0.3372 -DE/DX = 0.0 ! ! D35 D(3,14,17,18) -56.6369 -DE/DX = 0.0 ! ! D36 D(15,14,17,18) 179.4816 -DE/DX = 0.0 ! ! D37 D(14,17,18,19) -104.3175 -DE/DX = 0.0 ! ! D38 D(16,17,18,19) -76.3292 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711542 -0.192066 0.032656 2 6 0 0.217947 0.829614 0.509142 3 6 0 -0.142384 2.225971 0.285177 4 6 0 -1.391445 2.511264 -0.412160 5 6 0 -2.222502 1.521496 -0.816506 6 6 0 -1.871735 0.135983 -0.584072 7 1 0 -0.438790 -1.231217 0.212235 8 1 0 -1.633440 3.560554 -0.585140 9 1 0 -3.162641 1.731342 -1.321610 10 1 0 -2.572616 -0.627015 -0.923265 11 6 0 1.444111 0.475160 1.012001 12 1 0 2.022199 1.118156 1.667563 13 1 0 1.747490 -0.560311 1.100115 14 6 0 0.737437 3.235465 0.577081 15 1 0 0.587551 4.249787 0.226012 16 1 0 1.556777 3.141064 1.280403 17 8 0 2.201782 2.635947 -0.769469 18 16 0 2.785734 1.305059 -0.728523 19 8 0 4.069061 0.906773 -0.245563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461102 0.000000 3 C 2.496920 1.459387 0.000000 4 C 2.822786 2.503375 1.458707 0.000000 5 C 2.437287 2.862138 2.457007 1.354175 0.000000 6 C 1.354259 2.458255 2.848561 2.429442 1.448001 7 H 1.089255 2.183228 3.470638 3.911979 3.437639 8 H 3.913275 3.476078 2.182158 1.090639 2.135013 9 H 3.397266 3.948815 3.456642 2.138343 1.087670 10 H 2.136952 3.458440 3.937753 3.391930 2.179467 11 C 2.459909 1.371854 2.471958 3.770190 4.228748 12 H 3.444263 2.163451 2.797081 4.233080 4.934649 13 H 2.705903 2.149568 3.463973 4.644832 4.875263 14 C 3.760839 2.462236 1.370537 2.456666 3.693374 15 H 4.631964 3.451717 2.152240 2.710379 4.053000 16 H 4.220415 2.780307 2.171409 3.457374 4.615515 17 O 4.138662 2.972084 2.602974 3.613101 4.562730 18 S 3.879655 2.889878 3.232575 4.359340 5.013683 19 O 4.913148 3.925125 4.445023 5.693793 6.347253 6 7 8 9 10 6 C 0.000000 7 H 2.134637 0.000000 8 H 3.432851 5.002406 0.000000 9 H 2.180726 4.306831 2.495367 0.000000 10 H 1.090162 2.491512 4.304894 2.463464 0.000000 11 C 3.695583 2.663957 4.641318 5.314687 4.592837 12 H 4.604047 3.700541 4.940008 6.016121 5.556109 13 H 4.052173 2.453216 5.590375 5.935133 4.770936 14 C 4.214599 4.633343 2.660357 4.591081 5.303418 15 H 4.860834 5.576286 2.462887 4.775106 5.923740 16 H 4.925594 4.923425 3.719369 5.570520 6.008865 17 O 4.783068 4.784487 3.949405 5.468108 5.784934 18 S 4.804126 4.208952 4.963559 5.993049 5.699365 19 O 6.000147 5.010120 6.298919 7.357669 6.850085 11 12 13 14 15 11 C 0.000000 12 H 1.085076 0.000000 13 H 1.082591 1.792963 0.000000 14 C 2.882330 2.706060 3.962535 0.000000 15 H 3.949592 3.734085 5.024595 1.083773 0.000000 16 H 2.681749 2.111556 3.710667 1.083924 1.811189 17 O 2.901155 2.876641 3.730655 2.077721 2.490222 18 S 2.349066 2.521735 2.810956 3.102674 3.796652 19 O 2.942468 2.809694 3.058247 4.147200 4.849643 16 17 18 19 16 H 0.000000 17 O 2.207521 0.000000 18 S 2.986141 1.453939 0.000000 19 O 3.692181 2.598317 1.427869 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 -1.565519 -1.555296 0.124759 2 6 0 -0.584585 -0.606361 0.646404 3 6 0 -0.885373 0.815513 0.513702 4 6 0 -2.130328 1.197351 -0.143651 5 6 0 -3.010476 0.271512 -0.593041 6 6 0 -2.718637 -1.139650 -0.451068 7 1 0 -1.336898 -2.614430 0.236317 8 1 0 -2.327678 2.264847 -0.248533 9 1 0 -3.947459 0.552827 -1.068386 10 1 0 -3.457690 -1.849049 -0.823903 11 6 0 0.631617 -1.044235 1.105861 12 1 0 1.247194 -0.468537 1.789254 13 1 0 0.889683 -2.095428 1.125836 14 6 0 0.042753 1.765788 0.851238 15 1 0 -0.066708 2.805312 0.564931 16 1 0 0.867070 1.592712 1.533468 17 8 0 1.459383 1.186569 -0.553962 18 16 0 1.983843 -0.168569 -0.603760 19 8 0 3.254902 -0.651429 -0.167794 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0111689 0.6908778 0.5919639 ********************************************************************** 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 -- -1.16873 -1.10168 -1.08056 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74767 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61354 -0.59376 -0.56140 -0.54489 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51863 -0.51312 -0.49682 Alpha occ. eigenvalues -- -0.48167 -0.45781 -0.44366 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40142 -0.38040 -0.34388 -0.31284 Alpha virt. eigenvalues -- -0.03883 -0.01311 0.02282 0.03063 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15606 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20314 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22122 0.22268 0.23445 0.27923 0.28863 Alpha virt. eigenvalues -- 0.29452 0.29987 0.33107 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16873 -1.10168 -1.08056 -1.01845 -0.99243 1 1 C 1S 0.02044 0.31355 -0.15227 0.15298 -0.36898 2 1PX 0.01011 -0.00935 0.02580 -0.16206 -0.04615 3 1PY 0.00878 0.11234 -0.04610 0.01499 -0.01341 4 1PZ 0.00328 -0.00477 0.01082 -0.07970 -0.02224 5 2 C 1S 0.06749 0.38696 -0.10596 -0.27095 -0.31978 6 1PX 0.02935 -0.04239 0.05035 -0.15111 -0.04394 7 1PY 0.00787 0.04434 0.00589 -0.07190 0.19087 8 1PZ -0.00165 -0.03435 0.01765 -0.06426 -0.00618 9 3 C 1S 0.04703 0.38666 -0.09375 -0.29618 0.27748 10 1PX 0.02075 -0.01403 0.05370 -0.17127 -0.05059 11 1PY -0.01161 -0.05884 0.02784 -0.02850 0.20612 12 1PZ 0.00198 -0.02345 0.01597 -0.07356 -0.03552 13 4 C 1S 0.01235 0.31334 -0.14633 0.12578 0.39194 14 1PX 0.00714 0.03504 0.00820 -0.14047 0.02508 15 1PY -0.00487 -0.10197 0.05334 -0.09072 0.00508 16 1PZ 0.00259 0.01690 0.00182 -0.06991 0.01301 17 5 C 1S 0.00692 0.28450 -0.16337 0.35599 0.19451 18 1PX 0.00475 0.10053 -0.04687 0.03778 0.05233 19 1PY -0.00079 -0.01982 0.01452 -0.06049 0.13278 20 1PZ 0.00206 0.05062 -0.02433 0.01931 0.02717 21 6 C 1S 0.00815 0.29042 -0.16788 0.37549 -0.14894 22 1PX 0.00532 0.08267 -0.03732 0.01594 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0.04833 0.06492 -0.01664 43 1PY -0.21447 -0.04576 -0.17580 -0.05216 0.01445 44 1PZ 0.01633 0.01603 -0.00723 -0.04664 0.01549 45 18 S 1S 0.62414 -0.03482 0.04123 0.03669 -0.00783 46 1PX 0.15328 -0.15555 -0.28713 0.00747 0.03909 47 1PY 0.12465 0.09537 0.32018 0.08976 0.01914 48 1PZ 0.11726 -0.01001 -0.05765 -0.04703 -0.01499 49 1D 0 -0.05506 0.00334 -0.01127 -0.01131 -0.00327 50 1D+1 0.02964 -0.01632 -0.02715 0.00320 0.00484 51 1D-1 -0.01114 0.00664 0.01362 0.00006 0.00207 52 1D+2 0.00544 -0.02478 -0.07263 -0.01774 0.00298 53 1D-2 -0.07480 0.00617 -0.00816 -0.01074 -0.00621 54 19 O 1S 0.47655 -0.24399 -0.49700 -0.03439 0.04953 55 1PX -0.23622 0.07412 0.13657 0.01029 -0.00386 56 1PY 0.11712 -0.02570 -0.02516 0.01212 0.00986 57 1PZ -0.06826 0.03241 0.05100 -0.00947 -0.00913 6 7 8 9 10 O O O O O Eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74767 -0.71678 1 1 C 1S 0.26833 -0.20910 -0.29714 -0.04869 0.12728 2 1PX -0.17805 -0.11898 -0.02561 -0.16424 0.19337 3 1PY -0.03352 -0.05229 0.20080 -0.04617 0.03843 4 1PZ -0.08746 -0.06515 -0.00815 -0.09062 0.09388 5 2 C 1S -0.15306 -0.16658 0.20029 -0.16260 0.13014 6 1PX -0.14891 0.23832 -0.02316 0.05170 -0.10684 7 1PY 0.04241 -0.03089 0.31805 0.09740 -0.10793 8 1PZ -0.06095 0.10573 0.00148 0.00066 -0.07645 9 3 C 1S 0.10522 -0.20153 0.22710 0.13989 -0.15582 10 1PX 0.14440 0.18320 0.10338 -0.08943 0.12486 11 1PY 0.13547 0.11252 -0.28262 0.08290 -0.06002 12 1PZ 0.06298 0.08346 0.06121 -0.03761 0.06837 13 4 C 1S -0.29638 -0.17199 -0.28256 0.08111 -0.10914 14 1PX 0.14322 -0.15734 0.06827 0.15537 -0.19427 15 1PY 0.05005 -0.02313 -0.18796 0.05887 -0.06538 16 1PZ 0.07049 -0.08485 0.03769 0.08281 -0.10092 17 5 C 1S -0.25340 0.30967 0.09792 -0.16780 0.18871 18 1PX -0.03508 -0.12680 -0.06213 0.05789 -0.07494 19 1PY -0.20857 -0.13700 -0.22854 -0.06905 0.10494 20 1PZ -0.01924 -0.06663 -0.03093 0.02956 -0.03904 21 6 C 1S 0.30815 0.26577 0.10558 0.14542 -0.19174 22 1PX 0.08558 -0.18383 -0.14760 -0.00135 0.05210 23 1PY -0.16064 0.08740 0.17028 -0.11661 0.12762 24 1PZ 0.04256 -0.09419 -0.07209 -0.00367 0.02521 25 7 H 1S 0.11188 -0.08052 -0.25494 -0.02148 0.06552 26 8 H 1S -0.12271 -0.06709 -0.24895 0.04955 -0.06184 27 9 H 1S -0.12190 0.19838 0.04968 -0.12430 0.15276 28 10 H 1S 0.15552 0.17757 0.05643 0.11269 -0.16630 29 11 C 1S -0.32731 0.32716 -0.16773 0.10094 -0.24094 30 1PX 0.03948 0.09166 -0.07835 0.16433 -0.11441 31 1PY 0.00042 0.01059 0.15467 0.00908 0.03071 32 1PZ 0.01144 0.05289 -0.03182 0.01547 -0.11700 33 12 H 1S -0.12881 0.21034 -0.07594 0.10791 -0.17716 34 13 H 1S -0.14470 0.15786 -0.17707 0.06745 -0.15042 35 14 C 1S 0.37824 0.26301 -0.15399 -0.11647 0.20960 36 1PX -0.01656 0.09876 -0.03091 -0.14309 0.11429 37 1PY 0.00056 0.04045 -0.18317 -0.06419 0.09306 38 1PZ -0.00079 0.05379 0.00327 -0.01977 0.09787 39 15 H 1S 0.17367 0.12868 -0.17568 -0.08345 0.13066 40 16 H 1S 0.16103 0.18875 -0.07484 -0.11666 0.17105 41 17 O 1S 0.05049 -0.04619 -0.03665 -0.41143 -0.30349 42 1PX -0.03122 -0.04676 0.00920 0.08619 0.05599 43 1PY 0.03597 0.02004 -0.03586 -0.24655 -0.16213 44 1PZ 0.03220 0.06664 -0.02038 -0.03957 0.01660 45 18 S 1S -0.03710 0.01420 0.00791 0.41390 0.31701 46 1PX 0.04397 -0.04525 0.00498 -0.07478 -0.00703 47 1PY 0.01866 -0.04690 0.01636 -0.03753 -0.00532 48 1PZ -0.01790 0.06677 -0.02189 0.00020 -0.04348 49 1D 0 -0.00343 0.01118 -0.00360 0.00861 -0.00013 50 1D+1 0.00511 -0.00717 0.00103 -0.00660 -0.00163 51 1D-1 0.00400 0.00232 0.00041 -0.00335 0.00607 52 1D+2 0.00529 0.00477 0.00184 -0.00833 0.00241 53 1D-2 -0.00601 0.00886 -0.00420 0.00765 0.00220 54 19 O 1S 0.06760 -0.04545 0.00985 -0.41211 -0.29645 55 1PX 0.00663 -0.01564 0.00521 -0.19168 -0.15649 56 1PY 0.00847 -0.01254 0.00731 0.05162 0.06854 57 1PZ -0.00957 0.02528 -0.01153 -0.04632 -0.07747 11 12 13 14 15 O O O O O Eigenvalues -- -0.63686 -0.61354 -0.59376 -0.56140 -0.54489 1 1 C 1S -0.00751 0.07971 0.17719 0.00422 0.00147 2 1PX -0.12527 -0.20477 0.06596 -0.09697 0.06566 3 1PY 0.25010 -0.18300 -0.20866 -0.02378 -0.07541 4 1PZ -0.05741 -0.09876 0.03376 0.08262 0.11038 5 2 C 1S -0.10299 -0.02737 -0.21073 -0.00368 0.03517 6 1PX -0.15026 0.07584 -0.14927 -0.06069 -0.17251 7 1PY 0.07300 0.27016 0.03599 0.01858 0.08691 8 1PZ -0.06407 0.05653 -0.06071 0.23569 0.05447 9 3 C 1S -0.09592 -0.01552 0.21244 0.01720 0.06745 10 1PX -0.11849 0.18832 0.11576 -0.07695 -0.14034 11 1PY -0.14139 -0.20249 0.13188 0.00396 -0.14861 12 1PZ -0.05575 0.10837 0.04909 0.23939 0.02307 13 4 C 1S -0.00207 0.07563 -0.17456 -0.00555 0.01405 14 1PX -0.00479 -0.25132 0.03361 -0.08448 0.05739 15 1PY -0.27971 0.06205 -0.22374 -0.04681 0.00841 16 1PZ -0.00067 -0.12408 0.01637 0.08632 0.08609 17 5 C 1S -0.04181 -0.02304 0.19246 0.01156 -0.01729 18 1PX 0.32492 0.00228 -0.13983 0.00297 -0.14044 19 1PY -0.04231 0.31660 0.03661 0.02910 0.02779 20 1PZ 0.16630 0.00446 -0.07111 0.09384 -0.02220 21 6 C 1S -0.03270 -0.03114 -0.18268 -0.00425 -0.02841 22 1PX 0.27513 0.12701 0.10994 0.00948 -0.16908 23 1PY 0.18985 -0.27657 0.12775 -0.00348 -0.10033 24 1PZ 0.14156 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0.47029 44 1PZ 0.11502 0.14715 -0.01700 -0.27914 0.06455 45 18 S 1S -0.00364 -0.03347 -0.02012 -0.07736 -0.01230 46 1PX -0.01560 -0.05015 -0.02910 0.20616 0.31398 47 1PY -0.03573 0.00325 -0.01829 0.30804 -0.12400 48 1PZ 0.10648 0.12516 0.02460 -0.27369 0.02481 49 1D 0 0.01296 0.00984 0.00221 -0.01955 0.00900 50 1D+1 -0.00109 -0.00386 0.00299 -0.01030 0.02040 51 1D-1 0.00619 0.01343 -0.00594 -0.00225 -0.00240 52 1D+2 0.00130 0.00340 -0.00630 -0.03312 0.04817 53 1D-2 0.00734 -0.00049 -0.00742 0.03787 0.02839 54 19 O 1S -0.03596 0.03205 0.02081 0.06358 -0.31547 55 1PX -0.04654 0.01054 0.00249 0.27850 -0.38465 56 1PY -0.00605 -0.00708 -0.03690 0.20125 0.17808 57 1PZ 0.05933 0.09073 0.04087 -0.17384 -0.18996 16 17 18 19 20 O O O O O Eigenvalues -- -0.54017 -0.53152 -0.51863 -0.51312 -0.49682 1 1 C 1S 0.02209 0.06661 0.00118 0.05272 0.06196 2 1PX 0.19066 -0.11514 -0.05730 -0.08163 0.08326 3 1PY -0.00737 0.43540 -0.00578 -0.11331 -0.10028 4 1PZ 0.12513 -0.02587 -0.03856 -0.04607 0.21004 5 2 C 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0.28038 -0.05419 -0.05890 45 18 S 1S -0.08459 -0.01278 -0.09967 -0.00937 0.04066 46 1PX -0.06161 0.02731 0.21437 0.00940 -0.10213 47 1PY 0.22077 -0.00729 0.14113 0.03323 -0.15831 48 1PZ 0.34469 0.01215 0.26337 0.04885 -0.04004 49 1D 0 0.02518 0.00338 0.01995 0.01323 -0.00745 50 1D+1 0.00742 0.00589 0.02288 0.00837 -0.00147 51 1D-1 0.03559 -0.00642 0.02979 -0.00829 -0.01526 52 1D+2 -0.04120 0.00034 0.02529 0.00632 -0.00607 53 1D-2 0.03920 0.00125 0.06339 0.01588 -0.05732 54 19 O 1S 0.08902 -0.02425 -0.14030 -0.00534 0.01102 55 1PX 0.13397 -0.03731 -0.13281 -0.00413 -0.10330 56 1PY 0.13582 0.01144 0.36540 0.06500 -0.26202 57 1PZ 0.40529 0.00886 0.15490 0.07300 -0.04543 21 22 23 24 25 O O O O O Eigenvalues -- -0.48167 -0.45781 -0.44366 -0.43622 -0.42761 1 1 C 1S -0.04253 0.00914 0.00405 -0.02364 0.00198 2 1PX -0.21456 0.27125 0.14787 -0.06151 -0.02134 3 1PY 0.06247 0.09369 -0.01150 -0.31832 0.04184 4 1PZ 0.22210 0.18782 -0.20588 0.01916 -0.00890 5 2 C 1S 0.03789 0.05386 0.01220 0.00550 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H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.633167 Mulliken charges: 1 1 C -0.259781 2 C 0.204459 3 C -0.142472 4 C -0.069797 5 C -0.221125 6 C -0.055112 7 H 0.160587 8 H 0.143330 9 H 0.154487 10 H 0.141275 11 C -0.543396 12 H 0.178577 13 H 0.176692 14 C -0.089235 15 H 0.147768 16 H 0.147595 17 O -0.638814 18 S 1.198131 19 O -0.633167 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.099194 2 C 0.204459 3 C -0.142472 4 C 0.073532 5 C -0.066638 6 C 0.086163 11 C -0.188127 14 C 0.206128 17 O -0.638814 18 S 1.198131 19 O -0.633167 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8209 Y= 0.5583 Z= -0.3794 Tot= 2.9005 N-N= 3.373150911381D+02 E-N=-6.031470242336D+02 KE=-3.430466697894D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168728 -0.903627 2 O -1.101678 -1.079857 3 O -1.080560 -0.893054 4 O -1.018454 -1.014051 5 O -0.992433 -1.003329 6 O -0.905682 -0.908849 7 O -0.848911 -0.859795 8 O -0.775897 -0.777237 9 O -0.747665 -0.660454 10 O -0.716781 -0.679365 11 O -0.636859 -0.621381 12 O -0.613536 -0.578999 13 O -0.593759 -0.609631 14 O -0.561401 -0.453680 15 O -0.544888 -0.420799 16 O -0.540169 -0.425699 17 O -0.531522 -0.525534 18 O -0.518629 -0.427109 19 O -0.513115 -0.530808 20 O -0.496816 -0.469514 21 O -0.481667 -0.445772 22 O -0.457806 -0.442646 23 O -0.443661 -0.332499 24 O -0.436217 -0.436637 25 O -0.427612 -0.277531 26 O -0.401417 -0.384039 27 O -0.380396 -0.366189 28 O -0.343876 -0.288710 29 O -0.312837 -0.335538 30 V -0.038833 -0.289062 31 V -0.013114 -0.177988 32 V 0.022821 -0.163607 33 V 0.030633 -0.238940 34 V 0.040728 -0.195666 35 V 0.088662 -0.205932 36 V 0.100922 -0.068815 37 V 0.138638 -0.214490 38 V 0.140110 -0.210252 39 V 0.156059 -0.225799 40 V 0.165486 -0.197081 41 V 0.179580 -0.216205 42 V 0.185500 -0.207827 43 V 0.189859 -0.214366 44 V 0.203144 -0.217398 45 V 0.205686 -0.239008 46 V 0.209840 -0.244546 47 V 0.210879 -0.255906 48 V 0.212357 -0.238429 49 V 0.219692 -0.221981 50 V 0.221225 -0.212580 51 V 0.222682 -0.224494 52 V 0.234447 -0.256050 53 V 0.279228 -0.063807 54 V 0.288630 -0.119639 55 V 0.294524 -0.095718 56 V 0.299869 -0.102752 57 V 0.331075 -0.035817 Total kinetic energy from orbitals=-3.430466697894D+01 1|1| IMPERIAL COLLEGE-CHWS-294|FTS|RPM6|ZDO|C8H8O2S1|KS5214|27-Nov-201 6|0||# opt=(calcfc,ts,noeigen) freq pm6 integral=grid=ultrafine pop=fu ll gfprint||Title Card Required||0,1|C,-0.7115423578,-0.1920660149,0.0 326562063|C,0.2179472679,0.8296141917,0.5091422673|C,-0.1423835898,2.2 259710265,0.2851773966|C,-1.3914454667,2.5112635404,-0.41216045|C,-2.2 225017841,1.5214956156,-0.8165058567|C,-1.8717354678,0.135983204,-0.58 40723624|H,-0.438790187,-1.2312169951,0.2122346085|H,-1.6334399945,3.5 605537436,-0.5851404694|H,-3.1626405189,1.7313416601,-1.3216101958|H,- 2.5726163067,-0.6270154951,-0.923265089|C,1.4441114361,0.4751602862,1. 0120010924|H,2.0221989222,1.1181562971,1.6675630556|H,1.7474898425,-0. 5603108592,1.1001147458|C,0.7374372438,3.2354650319,0.5770806081|H,0.5 875509742,4.2497867954,0.2260121169|H,1.5567766594,3.1410642515,1.2804 030193|O,2.2017820523,2.6359467858,-0.7694688346|S,2.7857342758,1.3050 591415,-0.7285231884|O,4.0690608491,0.9067726332,-0.2455628704||Versio n=EM64W-G09RevD.01|State=1-A|HF=-0.0037278|RMSD=6.613e-009|RMSF=6.515e -006|Dipole=-1.1156594,0.1604082,-0.1783667|PG=C01 [X(C8H8O2S1)]||@ ARSENIC FOR SMELTER FUMES HAVE I BEEN NAMED, I AM AN EVIL POISONOUS SMOKE... BUT WHEN FROM POISON I AM FREED, THROUGH ART AND SLEIGHT OF HAND, THEN CAN I CURE BOTH MAN AND BEAST, FROM DIRE DISEASE OFTTIMES DIRECT THEM; BUT PREPARE ME CORRECTLY, AND TAKE GREAT CARE THAT YOU FAITHFULLY KEEP WATCHFUL GUARD OVER ME; FOR ELSE I AM POISON, AND POISON REMAIN, THAT PIERCES THE HEART OF MANY A ONE. ATTRIBUTED TO THE PROBABLY MYTHICAL 15TH CENTURY MONK, BASILIUS VALENTINUS Job cpu time: 0 days 0 hours 7 minutes 30.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 27 10:27:48 2016. 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: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-TS-TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7115423578,-0.1920660149,0.0326562063 C,0,0.2179472679,0.8296141917,0.5091422673 C,0,-0.1423835898,2.2259710265,0.2851773966 C,0,-1.3914454667,2.5112635404,-0.41216045 C,0,-2.2225017841,1.5214956156,-0.8165058567 C,0,-1.8717354678,0.135983204,-0.5840723624 H,0,-0.438790187,-1.2312169951,0.2122346085 H,0,-1.6334399945,3.5605537436,-0.5851404694 H,0,-3.1626405189,1.7313416601,-1.3216101958 H,0,-2.5726163067,-0.6270154951,-0.923265089 C,0,1.4441114361,0.4751602862,1.0120010924 H,0,2.0221989222,1.1181562971,1.6675630556 H,0,1.7474898425,-0.5603108592,1.1001147458 C,0,0.7374372438,3.2354650319,0.5770806081 H,0,0.5875509742,4.2497867954,0.2260121169 H,0,1.5567766594,3.1410642515,1.2804030193 O,0,2.2017820523,2.6359467858,-0.7694688346 S,0,2.7857342758,1.3050591415,-0.7285231884 O,0,4.0690608491,0.9067726332,-0.2455628704 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4611 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3543 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0893 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4594 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.3719 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4587 calculate D2E/DX2 analytically ! ! R7 R(3,14) 1.3705 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3542 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0906 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.448 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0877 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0902 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0851 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0826 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0838 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0839 calculate D2E/DX2 analytically ! ! R17 R(14,17) 2.0777 calculate D2E/DX2 analytically ! ! R18 R(16,17) 2.2075 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4539 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.4279 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.6092 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 117.0025 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3786 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.512 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 120.4952 calculate D2E/DX2 analytically ! ! A6 A(3,2,11) 121.6113 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.1588 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 120.9018 calculate D2E/DX2 analytically ! ! A9 A(4,3,14) 120.4943 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 121.6879 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 116.9993 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 121.3097 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.1831 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 121.8776 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 117.9392 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.8245 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 121.5295 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 117.6459 calculate D2E/DX2 analytically ! ! A19 A(2,11,12) 122.9927 calculate D2E/DX2 analytically ! ! A20 A(2,11,13) 121.8325 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 111.6119 calculate D2E/DX2 analytically ! ! A22 A(3,14,15) 122.1131 calculate D2E/DX2 analytically ! ! A23 A(3,14,16) 124.0076 calculate D2E/DX2 analytically ! ! A24 A(3,14,17) 95.847 calculate D2E/DX2 analytically ! ! A25 A(15,14,16) 113.3434 calculate D2E/DX2 analytically ! ! A26 A(15,14,17) 99.0671 calculate D2E/DX2 analytically ! ! A27 A(14,17,18) 121.9339 calculate D2E/DX2 analytically ! ! A28 A(16,17,18) 107.4968 calculate D2E/DX2 analytically ! ! A29 A(17,18,19) 128.7434 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.5746 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,11) -173.598 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.4571 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,11) 7.5196 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.155 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -178.8983 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.9887 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.0646 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.8132 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,14) -173.1942 calculate D2E/DX2 analytically ! ! D11 D(11,2,3,4) 172.1274 calculate D2E/DX2 analytically ! ! D12 D(11,2,3,14) -0.2536 calculate D2E/DX2 analytically ! ! D13 D(1,2,11,12) -158.8375 calculate D2E/DX2 analytically ! ! D14 D(1,2,11,13) -1.9229 calculate D2E/DX2 analytically ! ! D15 D(3,2,11,12) 28.4298 calculate D2E/DX2 analytically ! ! D16 D(3,2,11,13) -174.6556 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 1.7031 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,8) -178.9361 calculate D2E/DX2 analytically ! ! D19 D(14,3,4,5) 174.1164 calculate D2E/DX2 analytically ! ! D20 D(14,3,4,8) -6.5228 calculate D2E/DX2 analytically ! ! D21 D(2,3,14,15) 166.3853 calculate D2E/DX2 analytically ! ! D22 D(2,3,14,16) -22.5759 calculate D2E/DX2 analytically ! ! D23 D(2,3,14,17) 61.8308 calculate D2E/DX2 analytically ! ! D24 D(4,3,14,15) -5.8181 calculate D2E/DX2 analytically ! ! D25 D(4,3,14,16) 165.2207 calculate D2E/DX2 analytically ! ! D26 D(4,3,14,17) -110.3726 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,6) -1.1789 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,9) 178.9386 calculate D2E/DX2 analytically ! ! D29 D(8,4,5,6) 179.4877 calculate D2E/DX2 analytically ! ! D30 D(8,4,5,9) -0.3948 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -0.2755 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) 179.7758 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) 179.6115 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) -0.3372 calculate D2E/DX2 analytically ! ! D35 D(3,14,17,18) -56.6369 calculate D2E/DX2 analytically ! ! D36 D(15,14,17,18) 179.4816 calculate D2E/DX2 analytically ! ! D37 D(14,17,18,19) -104.3175 calculate D2E/DX2 analytically ! ! D38 D(16,17,18,19) -76.3292 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 -0.711542 -0.192066 0.032656 2 6 0 0.217947 0.829614 0.509142 3 6 0 -0.142384 2.225971 0.285177 4 6 0 -1.391445 2.511264 -0.412160 5 6 0 -2.222502 1.521496 -0.816506 6 6 0 -1.871735 0.135983 -0.584072 7 1 0 -0.438790 -1.231217 0.212235 8 1 0 -1.633440 3.560554 -0.585140 9 1 0 -3.162641 1.731342 -1.321610 10 1 0 -2.572616 -0.627015 -0.923265 11 6 0 1.444111 0.475160 1.012001 12 1 0 2.022199 1.118156 1.667563 13 1 0 1.747490 -0.560311 1.100115 14 6 0 0.737437 3.235465 0.577081 15 1 0 0.587551 4.249787 0.226012 16 1 0 1.556777 3.141064 1.280403 17 8 0 2.201782 2.635947 -0.769469 18 16 0 2.785734 1.305059 -0.728523 19 8 0 4.069061 0.906773 -0.245563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461102 0.000000 3 C 2.496920 1.459387 0.000000 4 C 2.822786 2.503375 1.458707 0.000000 5 C 2.437287 2.862138 2.457007 1.354175 0.000000 6 C 1.354259 2.458255 2.848561 2.429442 1.448001 7 H 1.089255 2.183228 3.470638 3.911979 3.437639 8 H 3.913275 3.476078 2.182158 1.090639 2.135013 9 H 3.397266 3.948815 3.456642 2.138343 1.087670 10 H 2.136952 3.458440 3.937753 3.391930 2.179467 11 C 2.459909 1.371854 2.471958 3.770190 4.228748 12 H 3.444263 2.163451 2.797081 4.233080 4.934649 13 H 2.705903 2.149568 3.463973 4.644832 4.875263 14 C 3.760839 2.462236 1.370537 2.456666 3.693374 15 H 4.631964 3.451717 2.152240 2.710379 4.053000 16 H 4.220415 2.780307 2.171409 3.457374 4.615515 17 O 4.138662 2.972084 2.602974 3.613101 4.562730 18 S 3.879655 2.889878 3.232575 4.359340 5.013683 19 O 4.913148 3.925125 4.445023 5.693793 6.347253 6 7 8 9 10 6 C 0.000000 7 H 2.134637 0.000000 8 H 3.432851 5.002406 0.000000 9 H 2.180726 4.306831 2.495367 0.000000 10 H 1.090162 2.491512 4.304894 2.463464 0.000000 11 C 3.695583 2.663957 4.641318 5.314687 4.592837 12 H 4.604047 3.700541 4.940008 6.016121 5.556109 13 H 4.052173 2.453216 5.590375 5.935133 4.770936 14 C 4.214599 4.633343 2.660357 4.591081 5.303418 15 H 4.860834 5.576286 2.462887 4.775106 5.923740 16 H 4.925594 4.923425 3.719369 5.570520 6.008865 17 O 4.783068 4.784487 3.949405 5.468108 5.784934 18 S 4.804126 4.208952 4.963559 5.993049 5.699365 19 O 6.000147 5.010120 6.298919 7.357669 6.850085 11 12 13 14 15 11 C 0.000000 12 H 1.085076 0.000000 13 H 1.082591 1.792963 0.000000 14 C 2.882330 2.706060 3.962535 0.000000 15 H 3.949592 3.734085 5.024595 1.083773 0.000000 16 H 2.681749 2.111556 3.710667 1.083924 1.811189 17 O 2.901155 2.876641 3.730655 2.077721 2.490222 18 S 2.349066 2.521735 2.810956 3.102674 3.796652 19 O 2.942468 2.809694 3.058247 4.147200 4.849643 16 17 18 19 16 H 0.000000 17 O 2.207521 0.000000 18 S 2.986141 1.453939 0.000000 19 O 3.692181 2.598317 1.427869 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 -1.565519 -1.555296 0.124759 2 6 0 -0.584585 -0.606361 0.646404 3 6 0 -0.885373 0.815513 0.513702 4 6 0 -2.130328 1.197351 -0.143651 5 6 0 -3.010476 0.271512 -0.593041 6 6 0 -2.718637 -1.139650 -0.451068 7 1 0 -1.336898 -2.614430 0.236317 8 1 0 -2.327678 2.264847 -0.248533 9 1 0 -3.947459 0.552827 -1.068386 10 1 0 -3.457690 -1.849049 -0.823903 11 6 0 0.631617 -1.044235 1.105861 12 1 0 1.247194 -0.468537 1.789254 13 1 0 0.889683 -2.095428 1.125836 14 6 0 0.042753 1.765788 0.851238 15 1 0 -0.066708 2.805312 0.564931 16 1 0 0.867070 1.592712 1.533468 17 8 0 1.459383 1.186569 -0.553962 18 16 0 1.983843 -0.168569 -0.603760 19 8 0 3.254902 -0.651429 -0.167794 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0111689 0.6908778 0.5919639 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.958402029261 -2.939083153219 0.235761157401 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.104705736517 -1.145856883966 1.221525642212 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 -1.673112454366 1.541097137836 0.970756615934 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 -4.025736769186 2.262666312243 -0.271461817559 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -5.688975810421 0.513083933140 -1.120685983863 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -5.137478636026 -2.153626989071 -0.852394466750 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 -2.526370494622 -4.940555827616 0.446573586938 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 -4.398674090931 4.279940102869 -0.469659135022 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 -7.459615657112 1.044692385041 -2.018957485923 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -6.534087079392 -3.494196332152 -1.556951249363 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 C11 Shell 11 SP 6 bf 29 - 32 1.193583748267 -1.973318944410 2.089774352495 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 33 - 33 2.356855677807 -0.885406033118 3.381200599119 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 34 - 34 1.681256364796 -3.959785450213 2.127521490174 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 C14 Shell 14 SP 6 bf 35 - 38 0.080791529187 3.336856071157 1.608606870952 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 H15 Shell 15 S 6 bf 39 - 39 -0.126059794938 5.301271576367 1.067564250771 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 H16 Shell 16 S 6 bf 40 - 40 1.638524657237 3.009789434705 2.897834110764 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 O17 Shell 17 SP 6 bf 41 - 44 2.757834724748 2.242290867182 -1.046836527705 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 S18 Shell 18 SPD 6 bf 45 - 53 3.748920275383 -0.318549998283 -1.140940602183 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 O19 Shell 19 SP 6 bf 54 - 57 6.150873145373 -1.231022715387 -0.317084816978 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3150911381 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: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-TS-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372777239602E-02 A.U. after 2 cycles NFock= 1 Conv=0.10D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to 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=3.22D-01 Max=4.70D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.14D-02 Max=7.46D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.65D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.45D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.60D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.97D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.50D-05 Max=4.43D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.14D-05 Max=1.01D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.59D-06 Max=2.21D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=5.79D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.03D-07 Max=7.18D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.87D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.87D-09 Max=3.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.14 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 -- -1.16873 -1.10168 -1.08056 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74767 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61354 -0.59376 -0.56140 -0.54489 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51863 -0.51312 -0.49682 Alpha occ. eigenvalues -- -0.48167 -0.45781 -0.44366 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40142 -0.38040 -0.34388 -0.31284 Alpha virt. eigenvalues -- -0.03883 -0.01311 0.02282 0.03063 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15606 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20314 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22122 0.22268 0.23445 0.27923 0.28863 Alpha virt. eigenvalues -- 0.29452 0.29987 0.33107 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16873 -1.10168 -1.08056 -1.01845 -0.99243 1 1 C 1S 0.02044 0.31355 -0.15227 0.15298 -0.36898 2 1PX 0.01011 -0.00935 0.02580 -0.16206 -0.04615 3 1PY 0.00878 0.11234 -0.04610 0.01499 -0.01341 4 1PZ 0.00328 -0.00477 0.01082 -0.07970 -0.02224 5 2 C 1S 0.06749 0.38696 -0.10596 -0.27095 -0.31978 6 1PX 0.02935 -0.04239 0.05035 -0.15111 -0.04394 7 1PY 0.00787 0.04434 0.00589 -0.07190 0.19087 8 1PZ -0.00165 -0.03435 0.01765 -0.06426 -0.00618 9 3 C 1S 0.04703 0.38666 -0.09375 -0.29618 0.27748 10 1PX 0.02075 -0.01403 0.05370 -0.17127 -0.05059 11 1PY -0.01161 -0.05884 0.02784 -0.02850 0.20612 12 1PZ 0.00198 -0.02345 0.01597 -0.07356 -0.03552 13 4 C 1S 0.01235 0.31334 -0.14633 0.12578 0.39194 14 1PX 0.00714 0.03504 0.00820 -0.14047 0.02508 15 1PY -0.00487 -0.10197 0.05334 -0.09072 0.00508 16 1PZ 0.00259 0.01690 0.00182 -0.06991 0.01301 17 5 C 1S 0.00692 0.28450 -0.16337 0.35599 0.19451 18 1PX 0.00475 0.10053 -0.04687 0.03778 0.05233 19 1PY -0.00079 -0.01982 0.01452 -0.06049 0.13278 20 1PZ 0.00206 0.05062 -0.02433 0.01931 0.02717 21 6 C 1S 0.00815 0.29042 -0.16788 0.37549 -0.14894 22 1PX 0.00532 0.08267 -0.03732 0.01594 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0.04833 0.06492 -0.01664 43 1PY -0.21447 -0.04576 -0.17580 -0.05216 0.01445 44 1PZ 0.01633 0.01603 -0.00723 -0.04664 0.01549 45 18 S 1S 0.62414 -0.03482 0.04123 0.03669 -0.00783 46 1PX 0.15328 -0.15555 -0.28713 0.00747 0.03909 47 1PY 0.12465 0.09537 0.32018 0.08976 0.01914 48 1PZ 0.11726 -0.01001 -0.05765 -0.04703 -0.01499 49 1D 0 -0.05506 0.00334 -0.01127 -0.01131 -0.00327 50 1D+1 0.02964 -0.01632 -0.02715 0.00320 0.00484 51 1D-1 -0.01114 0.00664 0.01362 0.00006 0.00207 52 1D+2 0.00544 -0.02478 -0.07263 -0.01774 0.00298 53 1D-2 -0.07480 0.00617 -0.00816 -0.01074 -0.00621 54 19 O 1S 0.47655 -0.24399 -0.49700 -0.03439 0.04953 55 1PX -0.23622 0.07412 0.13657 0.01029 -0.00386 56 1PY 0.11712 -0.02570 -0.02516 0.01212 0.00986 57 1PZ -0.06826 0.03241 0.05100 -0.00947 -0.00913 6 7 8 9 10 O O O O O Eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74767 -0.71678 1 1 C 1S 0.26833 -0.20910 -0.29714 -0.04869 0.12728 2 1PX -0.17805 -0.11898 -0.02561 -0.16424 0.19337 3 1PY -0.03352 -0.05229 0.20080 -0.04617 0.03843 4 1PZ -0.08746 -0.06515 -0.00815 -0.09062 0.09388 5 2 C 1S -0.15306 -0.16658 0.20029 -0.16260 0.13014 6 1PX -0.14891 0.23832 -0.02316 0.05170 -0.10684 7 1PY 0.04241 -0.03089 0.31805 0.09740 -0.10793 8 1PZ -0.06095 0.10573 0.00148 0.00066 -0.07645 9 3 C 1S 0.10522 -0.20153 0.22710 0.13989 -0.15582 10 1PX 0.14440 0.18320 0.10338 -0.08943 0.12486 11 1PY 0.13547 0.11252 -0.28262 0.08290 -0.06002 12 1PZ 0.06298 0.08346 0.06121 -0.03761 0.06837 13 4 C 1S -0.29638 -0.17199 -0.28256 0.08111 -0.10914 14 1PX 0.14322 -0.15734 0.06827 0.15537 -0.19427 15 1PY 0.05005 -0.02313 -0.18796 0.05887 -0.06538 16 1PZ 0.07049 -0.08485 0.03769 0.08281 -0.10092 17 5 C 1S -0.25340 0.30967 0.09792 -0.16780 0.18871 18 1PX -0.03508 -0.12680 -0.06213 0.05789 -0.07494 19 1PY -0.20857 -0.13700 -0.22854 -0.06905 0.10494 20 1PZ -0.01924 -0.06663 -0.03093 0.02956 -0.03904 21 6 C 1S 0.30815 0.26577 0.10558 0.14542 -0.19174 22 1PX 0.08558 -0.18383 -0.14760 -0.00135 0.05210 23 1PY -0.16064 0.08740 0.17028 -0.11661 0.12762 24 1PZ 0.04256 -0.09419 -0.07209 -0.00367 0.02521 25 7 H 1S 0.11188 -0.08052 -0.25494 -0.02148 0.06552 26 8 H 1S -0.12271 -0.06709 -0.24895 0.04955 -0.06184 27 9 H 1S -0.12190 0.19838 0.04968 -0.12430 0.15276 28 10 H 1S 0.15552 0.17757 0.05643 0.11269 -0.16630 29 11 C 1S -0.32731 0.32716 -0.16773 0.10094 -0.24094 30 1PX 0.03948 0.09166 -0.07835 0.16433 -0.11441 31 1PY 0.00042 0.01059 0.15467 0.00908 0.03071 32 1PZ 0.01144 0.05289 -0.03182 0.01547 -0.11700 33 12 H 1S -0.12881 0.21034 -0.07594 0.10791 -0.17716 34 13 H 1S -0.14470 0.15786 -0.17707 0.06745 -0.15042 35 14 C 1S 0.37824 0.26301 -0.15399 -0.11647 0.20960 36 1PX -0.01656 0.09876 -0.03091 -0.14309 0.11429 37 1PY 0.00056 0.04045 -0.18317 -0.06419 0.09306 38 1PZ -0.00079 0.05379 0.00327 -0.01977 0.09787 39 15 H 1S 0.17367 0.12868 -0.17568 -0.08345 0.13066 40 16 H 1S 0.16103 0.18875 -0.07484 -0.11666 0.17105 41 17 O 1S 0.05049 -0.04619 -0.03665 -0.41143 -0.30349 42 1PX -0.03122 -0.04676 0.00920 0.08619 0.05599 43 1PY 0.03597 0.02004 -0.03586 -0.24655 -0.16213 44 1PZ 0.03220 0.06664 -0.02038 -0.03957 0.01660 45 18 S 1S -0.03710 0.01420 0.00791 0.41390 0.31701 46 1PX 0.04397 -0.04525 0.00498 -0.07478 -0.00703 47 1PY 0.01866 -0.04690 0.01636 -0.03753 -0.00532 48 1PZ -0.01790 0.06677 -0.02189 0.00020 -0.04348 49 1D 0 -0.00343 0.01118 -0.00360 0.00861 -0.00013 50 1D+1 0.00511 -0.00717 0.00103 -0.00660 -0.00163 51 1D-1 0.00400 0.00232 0.00041 -0.00335 0.00607 52 1D+2 0.00529 0.00477 0.00184 -0.00833 0.00241 53 1D-2 -0.00601 0.00886 -0.00420 0.00765 0.00220 54 19 O 1S 0.06760 -0.04545 0.00985 -0.41211 -0.29645 55 1PX 0.00663 -0.01564 0.00521 -0.19168 -0.15649 56 1PY 0.00847 -0.01254 0.00731 0.05162 0.06854 57 1PZ -0.00957 0.02528 -0.01153 -0.04632 -0.07747 11 12 13 14 15 O O O O O Eigenvalues -- -0.63686 -0.61354 -0.59376 -0.56140 -0.54489 1 1 C 1S -0.00751 0.07971 0.17719 0.00422 0.00147 2 1PX -0.12527 -0.20477 0.06596 -0.09697 0.06566 3 1PY 0.25010 -0.18300 -0.20866 -0.02378 -0.07541 4 1PZ -0.05741 -0.09876 0.03376 0.08262 0.11038 5 2 C 1S -0.10299 -0.02737 -0.21073 -0.00368 0.03517 6 1PX -0.15026 0.07584 -0.14927 -0.06069 -0.17251 7 1PY 0.07300 0.27016 0.03599 0.01858 0.08691 8 1PZ -0.06407 0.05653 -0.06071 0.23569 0.05447 9 3 C 1S -0.09592 -0.01552 0.21244 0.01720 0.06745 10 1PX -0.11849 0.18832 0.11576 -0.07695 -0.14034 11 1PY -0.14139 -0.20249 0.13188 0.00396 -0.14861 12 1PZ -0.05575 0.10837 0.04909 0.23939 0.02307 13 4 C 1S -0.00207 0.07563 -0.17456 -0.00555 0.01405 14 1PX -0.00479 -0.25132 0.03361 -0.08448 0.05739 15 1PY -0.27971 0.06205 -0.22374 -0.04681 0.00841 16 1PZ -0.00067 -0.12408 0.01637 0.08632 0.08609 17 5 C 1S -0.04181 -0.02304 0.19246 0.01156 -0.01729 18 1PX 0.32492 0.00228 -0.13983 0.00297 -0.14044 19 1PY -0.04231 0.31660 0.03661 0.02910 0.02779 20 1PZ 0.16630 0.00446 -0.07111 0.09384 -0.02220 21 6 C 1S -0.03270 -0.03114 -0.18268 -0.00425 -0.02841 22 1PX 0.27513 0.12701 0.10994 0.00948 -0.16908 23 1PY 0.18985 -0.27657 0.12775 -0.00348 -0.10033 24 1PZ 0.14156 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0.47029 44 1PZ 0.11502 0.14715 -0.01700 -0.27914 0.06455 45 18 S 1S -0.00364 -0.03347 -0.02012 -0.07736 -0.01230 46 1PX -0.01560 -0.05015 -0.02910 0.20616 0.31398 47 1PY -0.03573 0.00325 -0.01829 0.30804 -0.12400 48 1PZ 0.10648 0.12516 0.02460 -0.27369 0.02481 49 1D 0 0.01296 0.00984 0.00221 -0.01955 0.00900 50 1D+1 -0.00109 -0.00386 0.00299 -0.01030 0.02040 51 1D-1 0.00619 0.01343 -0.00594 -0.00225 -0.00240 52 1D+2 0.00130 0.00340 -0.00630 -0.03312 0.04817 53 1D-2 0.00734 -0.00049 -0.00742 0.03787 0.02839 54 19 O 1S -0.03596 0.03205 0.02081 0.06358 -0.31547 55 1PX -0.04654 0.01054 0.00249 0.27850 -0.38465 56 1PY -0.00605 -0.00708 -0.03690 0.20125 0.17808 57 1PZ 0.05933 0.09073 0.04087 -0.17384 -0.18996 16 17 18 19 20 O O O O O Eigenvalues -- -0.54017 -0.53152 -0.51863 -0.51312 -0.49682 1 1 C 1S 0.02209 0.06661 0.00118 0.05272 0.06196 2 1PX 0.19066 -0.11514 -0.05730 -0.08163 0.08326 3 1PY -0.00737 0.43540 -0.00578 -0.11331 -0.10028 4 1PZ 0.12513 -0.02587 -0.03856 -0.04607 0.21004 5 2 C 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0.28038 -0.05419 -0.05890 45 18 S 1S -0.08459 -0.01278 -0.09967 -0.00937 0.04066 46 1PX -0.06161 0.02731 0.21437 0.00940 -0.10213 47 1PY 0.22077 -0.00729 0.14113 0.03323 -0.15831 48 1PZ 0.34469 0.01215 0.26337 0.04885 -0.04004 49 1D 0 0.02518 0.00338 0.01995 0.01323 -0.00745 50 1D+1 0.00742 0.00589 0.02288 0.00837 -0.00147 51 1D-1 0.03559 -0.00642 0.02979 -0.00829 -0.01526 52 1D+2 -0.04120 0.00034 0.02529 0.00632 -0.00607 53 1D-2 0.03920 0.00125 0.06339 0.01588 -0.05732 54 19 O 1S 0.08902 -0.02425 -0.14030 -0.00534 0.01102 55 1PX 0.13397 -0.03731 -0.13281 -0.00413 -0.10330 56 1PY 0.13582 0.01144 0.36540 0.06500 -0.26202 57 1PZ 0.40529 0.00886 0.15490 0.07300 -0.04543 21 22 23 24 25 O O O O O Eigenvalues -- -0.48167 -0.45781 -0.44366 -0.43622 -0.42761 1 1 C 1S -0.04253 0.00914 0.00405 -0.02364 0.00198 2 1PX -0.21456 0.27125 0.14787 -0.06151 -0.02134 3 1PY 0.06247 0.09369 -0.01150 -0.31832 0.04184 4 1PZ 0.22210 0.18782 -0.20588 0.01916 -0.00890 5 2 C 1S 0.03789 0.05386 0.01220 0.00550 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H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.633167 Mulliken charges: 1 1 C -0.259781 2 C 0.204459 3 C -0.142473 4 C -0.069797 5 C -0.221125 6 C -0.055112 7 H 0.160587 8 H 0.143330 9 H 0.154487 10 H 0.141275 11 C -0.543396 12 H 0.178577 13 H 0.176692 14 C -0.089235 15 H 0.147768 16 H 0.147595 17 O -0.638814 18 S 1.198131 19 O -0.633167 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.099194 2 C 0.204459 3 C -0.142473 4 C 0.073532 5 C -0.066638 6 C 0.086163 11 C -0.188127 14 C 0.206128 17 O -0.638814 18 S 1.198131 19 O -0.633167 APT charges: 1 1 C -0.407759 2 C 0.488765 3 C -0.430006 4 C 0.039128 5 C -0.438933 6 C 0.118554 7 H 0.183925 8 H 0.161265 9 H 0.201003 10 H 0.172902 11 C -0.885478 12 H 0.186818 13 H 0.227736 14 C 0.039170 15 H 0.185769 16 H 0.129427 17 O -0.536256 18 S 1.399811 19 O -0.835858 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.223834 2 C 0.488765 3 C -0.430006 4 C 0.200393 5 C -0.237931 6 C 0.291456 11 C -0.470924 14 C 0.354366 17 O -0.536256 18 S 1.399811 19 O -0.835858 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8209 Y= 0.5583 Z= -0.3794 Tot= 2.9005 N-N= 3.373150911381D+02 E-N=-6.031470242125D+02 KE=-3.430466698076D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168728 -0.903627 2 O -1.101678 -1.079857 3 O -1.080560 -0.893054 4 O -1.018454 -1.014051 5 O -0.992433 -1.003329 6 O -0.905682 -0.908849 7 O -0.848911 -0.859795 8 O -0.775897 -0.777237 9 O -0.747665 -0.660454 10 O -0.716781 -0.679365 11 O -0.636859 -0.621381 12 O -0.613536 -0.578999 13 O -0.593759 -0.609631 14 O -0.561401 -0.453680 15 O -0.544888 -0.420799 16 O -0.540169 -0.425699 17 O -0.531522 -0.525534 18 O -0.518629 -0.427109 19 O -0.513115 -0.530808 20 O -0.496816 -0.469514 21 O -0.481667 -0.445772 22 O -0.457806 -0.442646 23 O -0.443661 -0.332499 24 O -0.436217 -0.436637 25 O -0.427612 -0.277531 26 O -0.401417 -0.384039 27 O -0.380396 -0.366189 28 O -0.343876 -0.288710 29 O -0.312837 -0.335538 30 V -0.038833 -0.289062 31 V -0.013114 -0.177988 32 V 0.022821 -0.163607 33 V 0.030633 -0.238940 34 V 0.040728 -0.195666 35 V 0.088662 -0.205932 36 V 0.100922 -0.068815 37 V 0.138638 -0.214490 38 V 0.140110 -0.210252 39 V 0.156059 -0.225799 40 V 0.165486 -0.197081 41 V 0.179580 -0.216205 42 V 0.185500 -0.207827 43 V 0.189859 -0.214366 44 V 0.203144 -0.217398 45 V 0.205686 -0.239008 46 V 0.209840 -0.244546 47 V 0.210879 -0.255906 48 V 0.212357 -0.238429 49 V 0.219692 -0.221981 50 V 0.221225 -0.212580 51 V 0.222682 -0.224494 52 V 0.234447 -0.256050 53 V 0.279228 -0.063807 54 V 0.288630 -0.119639 55 V 0.294524 -0.095718 56 V 0.299869 -0.102752 57 V 0.331075 -0.035817 Total kinetic energy from orbitals=-3.430466698076D+01 Exact polarizability: 159.953 -11.125 117.265 17.463 0.063 47.191 Approx polarizability: 127.246 -14.940 106.604 18.819 -1.834 37.927 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 --- -351.3976 -1.4401 -0.3461 -0.1743 0.2230 0.5294 Low frequencies --- 1.8752 66.1248 96.0041 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2515582 37.3994982 41.2794266 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 -- -351.3976 66.1248 96.0041 Red. masses -- 7.2535 7.5108 5.8477 Frc consts -- 0.5277 0.0193 0.0318 IR Inten -- 33.3451 3.0359 0.9185 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.02 -0.04 0.01 -0.14 0.18 0.04 -0.12 2 6 0.00 0.02 -0.06 -0.01 -0.03 -0.12 0.06 0.05 0.09 3 6 0.02 -0.06 -0.06 -0.01 -0.01 -0.03 0.02 0.04 0.13 4 6 0.05 -0.01 0.01 -0.10 0.03 0.16 -0.01 0.03 0.17 5 6 0.01 -0.01 0.02 -0.16 0.06 0.21 0.11 0.02 -0.03 6 6 -0.01 0.02 0.01 -0.11 0.05 0.03 0.22 0.02 -0.22 7 1 0.00 0.02 0.03 0.00 0.01 -0.29 0.24 0.04 -0.21 8 1 0.05 -0.01 0.02 -0.12 0.04 0.27 -0.11 0.03 0.33 9 1 0.00 0.03 0.05 -0.23 0.09 0.38 0.11 0.00 -0.04 10 1 0.00 0.00 0.03 -0.14 0.08 0.04 0.34 0.01 -0.43 11 6 0.20 0.08 -0.27 -0.02 -0.07 -0.13 0.04 0.07 0.15 12 1 -0.04 -0.06 0.07 -0.03 -0.11 -0.08 0.01 0.09 0.17 13 1 0.14 0.06 -0.26 -0.04 -0.07 -0.18 0.06 0.07 0.18 14 6 0.31 -0.10 -0.29 0.03 -0.04 -0.10 0.04 0.05 0.03 15 1 0.39 -0.14 -0.47 0.01 -0.03 -0.07 0.01 0.05 0.02 16 1 -0.02 -0.04 0.14 0.12 -0.06 -0.21 0.12 0.07 -0.06 17 8 -0.23 0.06 0.24 -0.04 -0.11 -0.24 -0.18 -0.11 -0.17 18 16 -0.12 -0.04 0.11 0.13 -0.06 0.00 -0.13 -0.10 0.00 19 8 -0.02 0.05 0.02 0.12 0.22 0.34 -0.09 0.04 0.03 4 5 6 A A A Frequencies -- 107.7654 158.3259 218.2585 Red. masses -- 5.0009 13.1331 5.5488 Frc consts -- 0.0342 0.1940 0.1557 IR Inten -- 3.9376 6.9563 38.7981 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.02 0.16 0.07 -0.05 0.03 0.03 0.05 0.09 2 6 -0.03 -0.08 0.08 0.10 -0.04 -0.05 0.05 0.10 -0.06 3 6 0.06 -0.06 0.06 0.11 -0.03 -0.01 -0.09 0.09 0.07 4 6 0.17 0.01 -0.11 0.11 -0.04 -0.02 -0.06 0.03 -0.03 5 6 0.14 0.07 -0.16 0.09 -0.05 0.04 0.03 -0.02 -0.10 6 6 -0.04 0.05 0.04 0.05 -0.05 0.08 0.02 -0.01 0.06 7 1 -0.27 -0.04 0.32 0.07 -0.05 0.05 0.03 0.06 0.21 8 1 0.29 0.02 -0.22 0.12 -0.04 -0.06 -0.09 0.02 -0.07 9 1 0.24 0.12 -0.33 0.08 -0.04 0.04 0.08 -0.08 -0.25 10 1 -0.11 0.09 0.08 0.00 -0.05 0.16 0.01 -0.05 0.16 11 6 -0.03 -0.14 0.02 0.11 -0.04 -0.13 0.18 0.13 -0.32 12 1 0.06 -0.17 -0.05 0.17 -0.08 -0.15 0.15 0.08 -0.22 13 1 -0.07 -0.15 -0.02 0.16 -0.04 -0.20 0.18 0.13 -0.37 14 6 0.07 -0.10 0.12 0.07 -0.03 0.05 -0.18 0.11 0.22 15 1 0.11 -0.09 0.17 0.04 -0.01 0.13 -0.22 0.13 0.33 16 1 0.06 -0.16 0.12 0.11 -0.06 0.00 -0.12 0.06 0.13 17 8 -0.16 -0.04 -0.10 0.12 0.22 -0.12 -0.04 -0.13 0.09 18 16 -0.03 0.01 -0.06 -0.11 0.14 -0.18 0.01 -0.13 -0.06 19 8 0.03 0.25 0.04 -0.47 -0.23 0.49 0.04 0.00 0.08 7 8 9 A A A Frequencies -- 239.2823 291.7874 304.0129 Red. masses -- 3.7025 10.5474 10.8962 Frc consts -- 0.1249 0.5291 0.5933 IR Inten -- 8.2746 42.1394 109.5753 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.00 0.18 0.00 0.00 -0.01 -0.04 -0.02 0.05 2 6 -0.09 0.00 0.13 -0.05 0.02 0.06 0.01 -0.03 -0.03 3 6 -0.08 -0.01 0.12 -0.01 0.02 -0.06 0.04 -0.01 0.02 4 6 -0.12 -0.01 0.19 -0.03 0.00 -0.01 -0.01 -0.03 0.07 5 6 0.03 -0.01 -0.12 -0.05 -0.02 0.06 0.04 -0.02 -0.04 6 6 0.04 -0.01 -0.15 0.03 -0.01 -0.06 -0.01 -0.02 -0.01 7 1 -0.22 0.00 0.38 0.04 0.00 -0.05 -0.10 -0.03 0.16 8 1 -0.24 -0.01 0.42 -0.07 0.00 0.03 -0.05 -0.03 0.16 9 1 0.10 0.00 -0.25 -0.12 -0.03 0.18 0.08 0.00 -0.11 10 1 0.13 -0.01 -0.33 0.10 -0.02 -0.19 -0.02 -0.02 0.00 11 6 0.00 0.00 -0.08 -0.09 0.06 0.19 0.05 -0.12 -0.18 12 1 0.06 -0.04 -0.11 -0.02 0.23 -0.03 0.02 -0.30 0.02 13 1 0.00 0.00 -0.16 -0.11 0.08 0.43 -0.03 -0.15 -0.34 14 6 0.03 -0.02 -0.14 0.07 -0.05 -0.06 -0.05 0.07 -0.01 15 1 0.06 -0.05 -0.28 0.23 -0.06 -0.18 -0.19 0.07 0.04 16 1 0.06 0.05 -0.14 -0.05 -0.10 0.09 0.14 0.14 -0.24 17 8 0.05 0.03 -0.01 0.26 0.00 0.39 0.47 0.19 -0.20 18 16 0.08 0.04 -0.04 -0.08 -0.16 -0.30 -0.25 -0.13 0.20 19 8 0.02 -0.06 0.03 0.00 0.31 0.11 0.01 0.22 -0.09 10 11 12 A A A Frequencies -- 348.0635 419.6625 436.5368 Red. masses -- 2.7373 2.6538 2.5803 Frc consts -- 0.1954 0.2754 0.2897 IR Inten -- 15.5859 4.4527 8.3179 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.00 0.03 0.04 0.07 -0.08 -0.02 0.13 2 6 -0.05 -0.01 -0.04 -0.06 0.15 0.03 0.03 -0.07 0.01 3 6 -0.06 -0.02 -0.02 0.00 0.15 -0.06 0.08 -0.07 -0.14 4 6 -0.04 0.01 0.00 -0.04 0.01 -0.08 0.06 0.01 -0.05 5 6 -0.02 -0.01 -0.03 -0.03 -0.10 0.08 -0.07 0.05 0.13 6 6 -0.03 -0.01 -0.01 0.07 -0.09 -0.06 0.08 0.05 -0.15 7 1 -0.04 -0.03 0.03 0.12 0.06 0.14 -0.23 -0.04 0.29 8 1 -0.05 0.01 0.03 -0.13 -0.02 -0.16 0.08 0.02 0.02 9 1 -0.01 -0.01 -0.05 -0.14 -0.16 0.24 -0.24 0.07 0.47 10 1 -0.04 0.00 0.00 0.20 -0.14 -0.22 0.21 0.07 -0.48 11 6 0.03 0.24 0.01 -0.11 -0.08 -0.06 0.08 0.03 -0.02 12 1 -0.14 0.46 0.00 0.06 -0.31 -0.04 0.08 0.15 -0.11 13 1 0.21 0.29 0.20 -0.34 -0.14 -0.22 0.13 0.04 0.13 14 6 0.10 -0.21 0.11 0.13 -0.01 0.09 -0.09 0.01 0.03 15 1 0.29 -0.14 0.30 0.36 0.04 0.22 -0.20 0.02 0.09 16 1 0.06 -0.48 0.10 0.04 -0.28 0.13 -0.11 0.07 0.06 17 8 0.05 0.04 -0.09 -0.01 0.00 -0.03 -0.02 -0.01 0.00 18 16 0.00 -0.01 0.02 0.00 0.01 0.01 -0.01 0.00 0.01 19 8 0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 13 14 15 A A A Frequencies -- 448.2551 489.3912 558.2146 Red. masses -- 2.8237 4.8020 6.7800 Frc consts -- 0.3343 0.6776 1.2447 IR Inten -- 7.6103 0.5103 1.3805 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.06 0.13 0.14 0.06 -0.12 0.33 -0.05 2 6 -0.09 -0.02 0.22 0.18 0.02 0.08 0.15 0.05 0.05 3 6 -0.10 -0.03 0.19 -0.15 -0.07 -0.10 0.16 0.02 0.06 4 6 0.07 -0.02 -0.14 -0.18 0.06 -0.07 0.03 -0.35 0.02 5 6 -0.07 0.01 0.08 -0.17 0.08 -0.11 -0.24 -0.08 -0.12 6 6 0.00 0.02 -0.02 0.12 0.16 0.08 -0.25 -0.04 -0.13 7 1 0.16 0.01 -0.39 0.03 0.11 0.03 -0.13 0.31 0.00 8 1 0.30 -0.01 -0.52 -0.11 0.08 0.03 0.01 -0.33 0.05 9 1 -0.08 0.03 0.12 -0.18 -0.08 -0.14 -0.18 0.17 -0.07 10 1 0.11 0.02 -0.24 0.18 0.03 0.17 -0.10 -0.22 -0.05 11 6 0.05 0.04 -0.07 0.14 -0.15 0.09 0.15 0.00 0.09 12 1 0.05 -0.02 -0.01 0.28 -0.36 0.13 0.15 -0.01 0.10 13 1 0.14 0.05 -0.26 -0.03 -0.20 -0.05 0.13 0.00 0.11 14 6 -0.03 -0.03 -0.02 -0.07 -0.20 -0.04 0.12 0.08 0.09 15 1 0.05 -0.09 -0.29 0.11 -0.16 0.07 0.07 0.09 0.12 16 1 -0.07 0.08 0.05 -0.15 -0.41 0.00 0.14 0.10 0.08 17 8 0.04 0.02 -0.04 0.02 0.02 -0.01 0.00 0.01 -0.01 18 16 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 19 8 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 16 17 18 A A A Frequencies -- 707.4415 712.6578 747.4696 Red. masses -- 1.4098 1.7443 1.1259 Frc consts -- 0.4157 0.5219 0.3706 IR Inten -- 21.3962 0.6269 7.5685 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.03 0.00 -0.01 0.00 0.00 0.01 0.01 2 6 -0.04 -0.01 0.09 -0.07 -0.01 0.17 0.03 0.00 -0.05 3 6 0.05 -0.01 -0.11 0.07 0.00 -0.14 -0.02 0.01 0.05 4 6 0.01 0.00 0.01 -0.02 0.00 0.03 -0.01 0.00 0.01 5 6 0.03 0.00 -0.04 0.01 0.00 -0.03 -0.01 0.00 0.01 6 6 -0.02 0.00 0.02 -0.03 0.00 0.05 0.00 0.00 0.01 7 1 0.05 -0.01 -0.12 0.23 -0.01 -0.49 0.04 0.01 -0.08 8 1 -0.17 0.00 0.37 -0.04 0.00 0.09 0.05 0.00 -0.10 9 1 -0.03 0.01 0.08 0.10 0.00 -0.21 0.05 -0.01 -0.10 10 1 -0.09 0.01 0.14 0.05 0.01 -0.12 0.05 0.00 -0.09 11 6 0.01 0.01 -0.01 0.02 0.01 -0.05 0.00 -0.04 -0.04 12 1 0.01 -0.03 0.01 0.23 0.07 -0.29 0.29 0.19 -0.47 13 1 0.05 0.02 -0.14 -0.10 -0.02 0.15 -0.28 -0.09 0.62 14 6 -0.03 0.02 0.07 0.01 0.01 -0.02 0.00 0.00 0.01 15 1 0.31 -0.08 -0.43 -0.23 0.11 0.45 0.15 -0.05 -0.24 16 1 -0.41 0.08 0.52 0.20 -0.09 -0.27 -0.13 0.04 0.18 17 8 0.01 0.00 -0.03 -0.01 -0.01 0.02 0.00 0.01 -0.01 18 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 813.7885 822.3754 855.4585 Red. masses -- 1.2852 5.2354 2.8850 Frc consts -- 0.5015 2.0861 1.2439 IR Inten -- 51.7514 5.3654 28.5700 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.05 -0.09 0.19 -0.07 -0.06 -0.14 -0.04 2 6 0.03 0.00 -0.05 0.09 0.04 0.07 0.07 -0.11 0.04 3 6 0.01 0.00 -0.05 -0.11 -0.02 -0.04 0.01 0.13 0.02 4 6 -0.03 0.02 0.06 0.03 0.22 -0.01 -0.11 0.10 -0.05 5 6 0.00 -0.01 0.07 0.29 -0.09 0.12 -0.05 0.01 -0.02 6 6 -0.04 -0.02 0.03 -0.21 -0.22 -0.12 -0.04 -0.04 -0.02 7 1 0.11 0.01 -0.21 0.00 0.21 0.10 -0.17 -0.16 -0.04 8 1 0.14 0.01 -0.29 -0.14 0.17 0.01 -0.18 0.08 -0.14 9 1 0.30 0.00 -0.53 0.19 0.03 0.31 -0.08 -0.11 -0.05 10 1 0.21 0.00 -0.47 -0.33 -0.12 0.01 -0.12 0.05 -0.04 11 6 0.01 -0.01 0.03 0.14 -0.01 0.06 0.11 -0.09 0.04 12 1 -0.15 -0.08 0.24 0.34 -0.16 -0.01 0.10 0.18 -0.15 13 1 0.11 0.01 -0.15 -0.04 -0.06 0.08 0.56 0.04 -0.05 14 6 -0.02 0.01 0.01 -0.11 -0.10 -0.07 0.07 0.12 0.01 15 1 0.09 -0.01 -0.08 -0.08 -0.06 0.07 0.50 0.13 -0.03 16 1 -0.15 -0.02 0.17 -0.09 -0.25 -0.12 0.13 -0.14 -0.11 17 8 0.00 0.01 -0.01 0.00 0.00 0.01 0.03 -0.12 0.03 18 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.04 0.03 19 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.07 0.04 -0.02 22 23 24 A A A Frequencies -- 893.3815 897.8462 945.4791 Red. masses -- 4.4463 1.6019 1.5384 Frc consts -- 2.0908 0.7608 0.8102 IR Inten -- 84.2681 16.4638 6.3023 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.12 0.03 0.04 -0.04 -0.11 -0.02 -0.10 -0.03 2 6 0.02 -0.05 0.00 -0.04 -0.01 0.08 0.03 0.02 -0.02 3 6 -0.04 0.06 0.05 0.03 0.00 -0.06 0.02 0.00 0.01 4 6 -0.06 0.09 -0.07 -0.04 0.00 0.07 -0.03 0.04 -0.05 5 6 -0.01 0.00 -0.07 -0.04 0.00 0.06 -0.04 0.02 0.00 6 6 -0.04 -0.01 0.00 0.03 0.00 -0.07 -0.03 -0.02 0.01 7 1 0.03 -0.13 -0.33 -0.31 -0.04 0.53 -0.08 -0.09 0.02 8 1 -0.25 0.07 0.09 0.22 0.00 -0.42 -0.10 0.04 0.12 9 1 -0.21 -0.10 0.26 0.16 0.01 -0.32 -0.01 -0.03 -0.11 10 1 -0.08 0.06 -0.08 -0.20 0.03 0.33 -0.02 0.06 -0.18 11 6 0.10 -0.07 0.04 0.02 0.01 0.00 0.05 0.11 0.05 12 1 -0.14 -0.12 0.31 0.15 -0.07 -0.06 0.46 -0.40 0.05 13 1 0.03 -0.09 0.35 -0.10 -0.02 0.02 -0.42 -0.05 -0.18 14 6 0.06 0.11 0.02 0.00 0.03 0.00 0.06 -0.04 0.06 15 1 -0.05 0.17 0.30 0.03 0.06 0.10 -0.23 -0.12 -0.20 16 1 -0.05 0.10 0.16 -0.08 -0.04 0.08 0.17 0.38 -0.02 17 8 -0.10 0.29 -0.03 -0.02 0.05 -0.01 0.01 -0.02 0.00 18 16 -0.01 -0.09 -0.05 0.00 -0.02 -0.01 0.00 0.01 0.00 19 8 0.19 -0.09 0.06 0.04 -0.02 0.01 -0.01 0.01 0.00 25 26 27 A A A Frequencies -- 955.6509 962.5807 985.6931 Red. masses -- 1.5444 1.5123 1.6817 Frc consts -- 0.8310 0.8256 0.9627 IR Inten -- 3.0072 1.4713 3.7745 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.08 0.03 0.03 -0.02 -0.07 -0.05 -0.01 0.09 2 6 0.03 0.01 -0.03 0.00 0.00 0.01 0.01 0.00 -0.02 3 6 -0.03 0.01 0.01 -0.03 0.01 0.04 -0.01 0.00 0.02 4 6 0.03 -0.08 0.07 0.09 -0.04 -0.10 0.04 -0.01 -0.07 5 6 0.03 0.02 -0.05 -0.02 0.00 0.07 -0.06 0.00 0.12 6 6 0.00 0.02 -0.01 -0.03 0.02 0.07 0.07 0.00 -0.14 7 1 0.04 -0.08 -0.23 -0.20 -0.02 0.32 0.18 -0.01 -0.38 8 1 0.21 -0.06 -0.17 -0.23 -0.03 0.55 -0.13 -0.01 0.27 9 1 -0.10 0.15 0.28 0.18 0.08 -0.28 0.23 0.02 -0.43 10 1 -0.10 0.11 0.01 0.15 0.04 -0.34 -0.30 0.01 0.57 11 6 0.02 0.08 0.03 0.00 0.01 0.00 0.01 0.01 0.00 12 1 0.26 -0.27 0.07 0.07 -0.01 -0.05 -0.01 -0.05 0.07 13 1 -0.30 -0.04 -0.12 -0.04 -0.01 0.00 -0.06 -0.01 0.02 14 6 -0.06 0.06 -0.07 -0.04 0.04 -0.05 -0.01 0.01 -0.01 15 1 0.34 0.14 0.21 0.20 0.10 0.17 0.04 0.01 0.01 16 1 -0.21 -0.45 0.03 -0.08 -0.31 -0.06 -0.01 -0.05 -0.02 17 8 0.01 -0.02 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 18 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 8 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 28 29 30 A A A Frequencies -- 1040.5404 1057.9908 1106.3716 Red. masses -- 1.3833 1.2668 1.7928 Frc consts -- 0.8824 0.8355 1.2930 IR Inten -- 122.5384 19.8451 4.0110 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.02 0.00 0.00 0.00 0.03 -0.06 0.01 2 6 -0.02 0.00 0.04 0.00 0.00 -0.01 0.01 0.04 0.01 3 6 0.00 0.00 0.00 -0.01 0.00 0.04 0.02 -0.03 0.01 4 6 -0.01 0.01 -0.01 -0.01 0.02 -0.01 0.01 0.06 0.00 5 6 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.10 0.13 -0.05 6 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.04 -0.16 -0.02 7 1 -0.07 -0.02 0.07 0.01 0.00 0.01 0.53 0.07 0.28 8 1 -0.04 0.01 0.01 -0.03 0.01 0.02 0.49 0.18 0.27 9 1 -0.01 -0.02 0.00 -0.01 -0.04 -0.02 -0.04 0.34 -0.02 10 1 -0.01 0.02 -0.03 0.00 -0.01 0.00 0.07 -0.29 0.03 11 6 0.08 0.01 -0.09 -0.02 -0.01 0.03 0.00 -0.02 -0.01 12 1 -0.43 -0.20 0.55 0.11 0.06 -0.15 -0.06 0.02 0.02 13 1 -0.31 -0.08 0.54 0.11 0.02 -0.13 0.05 0.00 0.05 14 6 0.01 0.02 -0.01 0.08 -0.01 -0.09 -0.01 0.01 -0.01 15 1 -0.06 0.04 0.11 -0.38 0.10 0.47 0.05 0.02 0.02 16 1 -0.07 0.02 0.10 -0.43 0.16 0.56 -0.02 -0.05 -0.01 17 8 0.03 -0.05 -0.01 0.02 -0.03 -0.02 0.00 0.00 0.00 18 16 0.03 0.02 0.00 0.01 0.00 0.01 0.00 0.00 0.00 19 8 -0.07 0.03 -0.02 -0.04 0.02 -0.01 0.01 0.00 0.00 31 32 33 A A A Frequencies -- 1166.9201 1178.5400 1194.4477 Red. masses -- 1.3699 11.5594 1.0587 Frc consts -- 1.0991 9.4596 0.8899 IR Inten -- 11.9714 266.7376 1.8165 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 0.00 0.00 0.01 0.00 0.02 0.00 0.01 2 6 0.02 0.08 0.02 -0.01 -0.02 -0.01 -0.01 -0.04 -0.01 3 6 -0.05 0.06 -0.04 0.00 -0.04 -0.01 -0.03 0.03 -0.01 4 6 0.01 -0.07 0.01 0.00 0.04 0.00 0.01 0.01 0.01 5 6 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 7 1 0.29 0.02 0.15 -0.11 -0.02 -0.06 -0.24 -0.08 -0.12 8 1 -0.28 -0.13 -0.15 0.18 0.07 0.10 -0.27 -0.05 -0.14 9 1 0.13 0.53 0.07 -0.05 -0.21 -0.02 0.14 0.63 0.08 10 1 -0.34 0.45 -0.17 0.13 -0.19 0.07 0.36 -0.48 0.18 11 6 0.01 -0.05 0.00 -0.01 0.00 0.04 0.00 0.01 0.00 12 1 -0.04 0.05 -0.01 0.11 0.12 -0.20 0.03 -0.03 0.01 13 1 0.18 0.01 0.07 -0.03 -0.01 -0.25 -0.02 -0.01 0.00 14 6 0.00 -0.05 0.01 -0.04 0.05 0.06 0.01 0.00 0.00 15 1 -0.16 -0.07 -0.08 0.18 0.02 -0.14 -0.03 -0.01 -0.01 16 1 0.02 0.05 -0.01 0.19 -0.09 -0.24 0.00 0.04 0.01 17 8 0.00 0.01 0.00 -0.11 0.30 0.01 0.00 0.00 0.00 18 16 0.01 -0.01 0.00 0.29 -0.24 0.07 0.00 0.00 0.00 19 8 -0.02 0.01 -0.01 -0.47 0.18 -0.16 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1271.4440 1301.9249 1322.5917 Red. masses -- 1.3234 1.1476 1.2030 Frc consts -- 1.2605 1.1461 1.2398 IR Inten -- 1.0046 27.1029 23.0319 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.01 0.03 0.02 0.01 0.02 0.04 0.01 2 6 -0.04 -0.10 -0.03 0.05 -0.03 0.02 -0.03 -0.06 -0.02 3 6 0.06 -0.07 0.04 0.03 -0.04 0.02 -0.04 -0.03 -0.02 4 6 0.00 0.03 0.00 -0.03 0.03 -0.02 -0.04 0.00 -0.02 5 6 -0.01 0.02 0.00 -0.01 0.00 -0.01 0.01 -0.06 0.01 6 6 -0.01 0.03 0.00 0.00 -0.04 0.00 0.02 0.02 0.01 7 1 0.60 0.19 0.30 -0.06 -0.01 -0.03 0.07 0.05 0.04 8 1 -0.57 -0.11 -0.29 -0.12 0.00 -0.06 0.21 0.05 0.11 9 1 -0.03 -0.08 -0.02 0.02 0.16 0.01 0.08 0.23 0.04 10 1 0.05 -0.05 0.03 -0.13 0.15 -0.06 -0.08 0.14 -0.04 11 6 -0.01 0.03 0.00 0.03 0.00 0.01 -0.02 0.02 0.00 12 1 0.11 -0.13 0.01 -0.33 0.51 -0.10 0.11 -0.16 0.02 13 1 -0.05 0.01 0.00 -0.57 -0.16 -0.36 0.10 0.04 0.07 14 6 -0.01 0.03 -0.01 0.00 0.01 -0.01 -0.01 -0.01 -0.01 15 1 0.10 0.04 0.03 0.15 0.04 0.09 0.52 0.14 0.33 16 1 -0.01 -0.08 -0.01 0.01 0.09 0.01 0.12 0.61 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1359.6846 1382.1780 1448.1172 Red. masses -- 1.9048 1.9548 6.5222 Frc consts -- 2.0748 2.2002 8.0585 IR Inten -- 7.2035 14.5282 16.7578 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.09 -0.04 0.06 0.01 0.03 -0.18 -0.15 -0.09 2 6 0.04 0.09 0.03 0.04 0.09 0.02 0.11 0.35 0.06 3 6 -0.08 0.06 -0.05 0.07 -0.07 0.03 0.25 -0.28 0.12 4 6 0.10 -0.06 0.05 0.05 0.02 0.03 -0.22 0.06 -0.12 5 6 0.03 0.07 0.01 -0.04 0.14 -0.02 0.07 -0.18 0.03 6 6 -0.04 0.07 -0.02 0.01 -0.14 0.01 0.00 0.19 0.00 7 1 0.21 0.01 0.11 -0.45 -0.13 -0.22 0.07 -0.02 0.04 8 1 -0.13 -0.09 -0.06 -0.48 -0.10 -0.25 0.02 0.05 0.02 9 1 -0.08 -0.42 -0.04 -0.09 -0.15 -0.05 0.15 0.39 0.08 10 1 0.28 -0.36 0.14 -0.14 0.09 -0.07 0.29 -0.25 0.14 11 6 0.06 -0.04 0.02 -0.08 0.02 -0.04 -0.05 -0.02 -0.03 12 1 -0.13 0.23 -0.02 0.04 -0.17 0.03 -0.06 0.04 0.00 13 1 -0.11 -0.07 -0.09 0.24 0.10 0.15 0.22 0.09 0.10 14 6 -0.04 -0.07 -0.01 -0.06 -0.05 -0.03 -0.05 0.01 -0.02 15 1 0.27 0.03 0.20 0.29 0.03 0.17 0.22 0.02 0.09 16 1 0.06 0.45 -0.02 -0.01 0.20 -0.02 -0.02 -0.12 -0.02 17 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1572.7192 1651.0664 1658.8014 Red. masses -- 8.3362 9.6259 9.8553 Frc consts -- 12.1484 15.4604 15.9775 IR Inten -- 140.3149 98.4194 18.0381 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.03 -0.08 -0.03 -0.02 -0.01 -0.32 0.13 -0.16 2 6 0.31 -0.25 0.13 0.44 -0.10 0.19 -0.21 0.05 -0.09 3 6 0.24 0.39 0.09 -0.37 -0.26 -0.15 -0.06 -0.09 -0.02 4 6 -0.15 -0.09 -0.07 -0.04 -0.08 -0.02 -0.25 -0.26 -0.13 5 6 0.07 0.07 0.03 0.10 0.12 0.05 0.20 0.37 0.10 6 6 0.10 -0.04 0.05 -0.05 0.00 -0.02 0.35 -0.24 0.17 7 1 0.21 0.11 0.09 0.11 0.02 0.05 -0.09 0.16 -0.03 8 1 0.22 0.01 0.10 -0.07 -0.08 -0.02 -0.01 -0.18 0.00 9 1 0.07 0.08 0.03 0.06 -0.09 0.03 0.17 0.10 0.09 10 1 0.09 -0.02 0.04 0.05 -0.10 0.02 0.19 0.03 0.10 11 6 -0.20 0.14 -0.14 -0.32 0.12 -0.15 0.18 -0.06 0.08 12 1 -0.15 -0.18 0.13 -0.15 -0.14 -0.05 0.10 0.07 0.04 13 1 -0.14 0.10 0.06 0.00 0.18 0.04 0.00 -0.09 -0.03 14 6 -0.15 -0.25 -0.11 0.25 0.26 0.11 0.08 0.08 0.03 15 1 -0.07 -0.18 0.02 -0.08 0.16 -0.08 0.00 0.05 -0.02 16 1 -0.22 0.06 0.05 0.19 -0.07 0.08 0.06 -0.02 0.03 17 8 -0.04 0.05 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 18 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1734.2606 2707.7444 2709.9209 Red. masses -- 9.6141 1.0962 1.0939 Frc consts -- 17.0368 4.7355 4.7331 IR Inten -- 48.6675 34.8081 63.6081 Atom AN X Y Z X Y Z X Y Z 1 6 0.39 -0.07 0.20 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.10 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.33 -0.25 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.28 0.28 0.14 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.36 0.14 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.04 -0.18 -0.02 0.00 -0.01 0.00 0.01 -0.05 0.01 8 1 0.11 -0.14 0.05 0.01 -0.05 0.00 0.00 0.00 0.00 9 1 0.09 -0.25 0.04 -0.01 0.00 -0.01 0.00 0.00 0.00 10 1 0.02 -0.27 0.01 0.00 0.00 0.00 0.01 0.01 0.01 11 6 0.02 -0.01 0.01 0.00 -0.01 -0.01 -0.03 -0.07 -0.04 12 1 0.02 -0.01 -0.01 0.07 0.06 0.07 0.49 0.40 0.53 13 1 0.00 -0.02 0.00 -0.02 0.07 0.00 -0.16 0.52 -0.03 14 6 -0.01 -0.02 -0.01 0.05 -0.05 0.05 -0.01 0.01 -0.01 15 1 0.01 -0.02 0.00 -0.03 0.59 -0.14 0.00 -0.09 0.02 16 1 -0.01 -0.01 0.01 -0.59 0.08 -0.49 0.08 -0.01 0.07 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2743.8969 2746.8363 2756.4928 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7557 4.7993 IR Inten -- 62.5689 50.1980 71.8111 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 -0.01 0.02 0.00 0.01 -0.06 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.05 0.00 0.01 -0.05 0.00 0.00 -0.01 0.00 5 6 -0.02 0.01 -0.01 -0.01 -0.01 0.00 0.03 -0.01 0.02 6 6 0.03 0.02 0.01 -0.04 -0.03 -0.02 -0.02 -0.02 -0.01 7 1 -0.08 0.34 -0.04 0.08 -0.35 0.04 -0.17 0.75 -0.08 8 1 -0.12 0.67 -0.06 -0.11 0.62 -0.06 -0.02 0.11 -0.01 9 1 0.32 -0.09 0.16 0.06 -0.02 0.03 -0.40 0.12 -0.20 10 1 -0.35 -0.33 -0.17 0.45 0.43 0.23 0.25 0.23 0.12 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 12 1 0.02 0.01 0.02 -0.02 -0.01 -0.02 0.06 0.06 0.07 13 1 -0.01 0.02 0.00 0.00 0.00 0.00 0.02 -0.10 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 15 1 0.00 0.01 0.00 0.00 -0.03 0.01 0.01 -0.08 0.02 16 1 -0.04 0.01 -0.03 -0.04 0.01 -0.04 -0.05 0.01 -0.04 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2761.2216 2765.5627 2775.9997 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7463 4.8425 4.7895 IR Inten -- 225.2150 209.5290 111.9464 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 5 6 -0.01 0.00 -0.01 -0.05 0.01 -0.03 -0.01 0.00 0.00 6 6 -0.01 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 7 1 -0.04 0.19 -0.02 -0.05 0.25 -0.03 -0.04 0.17 -0.02 8 1 0.01 -0.04 0.00 0.05 -0.30 0.03 0.01 -0.08 0.01 9 1 0.18 -0.05 0.09 0.65 -0.19 0.33 0.11 -0.03 0.05 10 1 0.13 0.13 0.07 0.22 0.21 0.11 0.08 0.08 0.04 11 6 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.04 -0.04 0.03 12 1 -0.03 -0.03 -0.04 0.09 0.09 0.10 -0.29 -0.28 -0.33 13 1 -0.03 0.11 0.00 0.06 -0.23 0.00 -0.19 0.76 -0.01 14 6 -0.03 -0.05 -0.01 0.01 0.01 0.00 0.01 0.01 0.00 15 1 -0.07 0.70 -0.19 0.02 -0.21 0.06 0.02 -0.17 0.05 16 1 0.44 -0.10 0.37 -0.13 0.03 -0.11 -0.10 0.02 -0.09 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 16 and mass 31.97207 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.359322612.243883048.73537 X 0.99981 0.00228 0.01923 Y -0.00237 0.99999 0.00493 Z -0.01921 -0.00498 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09652 0.03316 0.02841 Rotational constants (GHZ): 2.01117 0.69088 0.59196 1 imaginary frequencies ignored. Zero-point vibrational energy 346299.7 (Joules/Mol) 82.76760 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.14 138.13 155.05 227.80 314.02 (Kelvin) 344.27 419.82 437.41 500.79 603.80 628.08 644.94 704.12 803.15 1017.85 1025.35 1075.44 1170.86 1183.21 1230.81 1285.38 1291.80 1360.33 1374.97 1384.94 1418.19 1497.10 1522.21 1591.82 1678.94 1695.65 1718.54 1829.32 1873.18 1902.91 1956.28 1988.64 2083.52 2262.79 2375.51 2386.64 2495.21 3895.84 3898.97 3947.85 3952.08 3965.97 3972.78 3979.02 3994.04 Zero-point correction= 0.131899 (Hartree/Particle) Thermal correction to Energy= 0.142126 Thermal correction to Enthalpy= 0.143070 Thermal correction to Gibbs Free Energy= 0.095804 Sum of electronic and zero-point Energies= 0.128171 Sum of electronic and thermal Energies= 0.138398 Sum of electronic and thermal Enthalpies= 0.139342 Sum of electronic and thermal Free Energies= 0.092077 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.185 38.224 99.479 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.348 Vibrational 87.408 32.262 27.866 Vibration 1 0.598 1.970 4.266 Vibration 2 0.603 1.952 3.534 Vibration 3 0.606 1.943 3.309 Vibration 4 0.621 1.893 2.570 Vibration 5 0.646 1.813 1.973 Vibration 6 0.657 1.780 1.808 Vibration 7 0.687 1.689 1.464 Vibration 8 0.695 1.666 1.395 Vibration 9 0.726 1.579 1.175 Vibration 10 0.782 1.428 0.893 Vibration 11 0.797 1.391 0.838 Vibration 12 0.807 1.365 0.801 Vibration 13 0.845 1.274 0.685 Vibration 14 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.857213D-44 -44.066911 -101.467813 Total V=0 0.400029D+17 16.602091 38.227728 Vib (Bot) 0.104635D-57 -57.980322 -133.504625 Vib (Bot) 1 0.312059D+01 0.494236 1.138021 Vib (Bot) 2 0.213932D+01 0.330275 0.760487 Vib (Bot) 3 0.190143D+01 0.279080 0.642605 Vib (Bot) 4 0.127755D+01 0.106378 0.244944 Vib (Bot) 5 0.906941D+00 -0.042421 -0.097677 Vib (Bot) 6 0.819722D+00 -0.086334 -0.198790 Vib (Bot) 7 0.654746D+00 -0.183927 -0.423509 Vib (Bot) 8 0.624135D+00 -0.204721 -0.471389 Vib (Bot) 9 0.530739D+00 -0.275119 -0.633484 Vib (Bot) 10 0.418514D+00 -0.378290 -0.871045 Vib (Bot) 11 0.397095D+00 -0.401105 -0.923579 Vib (Bot) 12 0.383108D+00 -0.416679 -0.959440 Vib (Bot) 13 0.338980D+00 -0.469825 -1.081813 Vib (Bot) 14 0.278912D+00 -0.554533 -1.276860 Vib (V=0) 0.488294D+03 2.688681 6.190917 Vib (V=0) 1 0.366039D+01 0.563527 1.297570 Vib (V=0) 2 0.269697D+01 0.430876 0.992129 Vib (V=0) 3 0.246607D+01 0.392005 0.902625 Vib (V=0) 4 0.187191D+01 0.272285 0.626959 Vib (V=0) 5 0.153564D+01 0.186288 0.428945 Vib (V=0) 6 0.146018D+01 0.164406 0.378559 Vib (V=0) 7 0.132383D+01 0.121831 0.280527 Vib (V=0) 8 0.129972D+01 0.113848 0.262145 Vib (V=0) 9 0.122917D+01 0.089611 0.206337 Vib (V=0) 10 0.115204D+01 0.061467 0.141533 Vib (V=0) 11 0.113850D+01 0.056334 0.129713 Vib (V=0) 12 0.112990D+01 0.053039 0.122127 Vib (V=0) 13 0.110408D+01 0.042999 0.099009 Vib (V=0) 14 0.107253D+01 0.030410 0.070021 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.956966D+06 5.980896 13.771523 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003382 -0.000002099 -0.000005613 2 6 0.000010813 -0.000008965 0.000007971 3 6 0.000007391 0.000018524 0.000017820 4 6 -0.000004510 -0.000001258 -0.000001936 5 6 0.000002552 0.000005019 -0.000001834 6 6 0.000004275 -0.000003536 0.000001468 7 1 -0.000000635 0.000000093 0.000000716 8 1 -0.000001451 -0.000000068 0.000002549 9 1 0.000000966 0.000000031 -0.000001504 10 1 -0.000000794 -0.000000021 0.000001748 11 6 -0.000016538 0.000004924 -0.000002923 12 1 0.000000144 -0.000002083 -0.000001201 13 1 0.000000462 -0.000000221 0.000000205 14 6 -0.000004045 -0.000012413 -0.000008635 15 1 -0.000002534 -0.000001003 -0.000002741 16 1 -0.000000472 0.000000251 -0.000006808 17 8 0.000007141 -0.000013230 0.000008976 18 16 0.000004912 0.000014369 -0.000010231 19 8 -0.000004295 0.000001683 0.000001973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018524 RMS 0.000006515 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000030294 RMS 0.000006063 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 --- -0.04652 0.00552 0.00701 0.00865 0.01086 Eigenvalues --- 0.01496 0.01725 0.01966 0.02277 0.02299 Eigenvalues --- 0.02520 0.02690 0.02820 0.03043 0.03252 Eigenvalues --- 0.03491 0.06192 0.07603 0.07985 0.08865 Eigenvalues --- 0.09862 0.10364 0.10809 0.10943 0.11154 Eigenvalues --- 0.11249 0.13814 0.14800 0.14982 0.16397 Eigenvalues --- 0.19370 0.22338 0.25542 0.26235 0.26445 Eigenvalues --- 0.26658 0.27211 0.27429 0.27737 0.28039 Eigenvalues --- 0.30881 0.40266 0.41083 0.43440 0.45177 Eigenvalues --- 0.49210 0.62199 0.64061 0.67293 0.70975 Eigenvalues --- 0.92276 Eigenvectors required to have negative eigenvalues: R17 D15 D22 D13 D25 1 -0.69494 0.31204 -0.28442 0.25510 -0.24063 R18 R19 A29 R5 R7 1 -0.16547 0.16024 -0.14716 0.12454 0.11181 Angle between quadratic step and forces= 74.76 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017943 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76108 0.00000 0.00000 0.00001 0.00001 2.76110 R2 2.55918 0.00000 0.00000 -0.00001 -0.00001 2.55917 R3 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R4 2.75784 0.00001 0.00000 0.00001 0.00001 2.75785 R5 2.59243 -0.00002 0.00000 -0.00003 -0.00003 2.59240 R6 2.75656 0.00000 0.00000 0.00001 0.00001 2.75657 R7 2.58994 -0.00001 0.00000 -0.00001 -0.00001 2.58993 R8 2.55902 0.00000 0.00000 -0.00001 -0.00001 2.55901 R9 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R10 2.73633 0.00000 0.00000 0.00001 0.00001 2.73633 R11 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R12 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R13 2.05050 0.00000 0.00000 -0.00001 -0.00001 2.05049 R14 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 R15 2.04803 0.00000 0.00000 0.00001 0.00001 2.04805 R16 2.04832 0.00000 0.00000 -0.00002 -0.00002 2.04830 R17 3.92632 0.00001 0.00000 -0.00030 -0.00030 3.92602 R18 4.17161 -0.00001 0.00000 -0.00050 -0.00050 4.17111 R19 2.74755 -0.00001 0.00000 -0.00002 -0.00002 2.74753 R20 2.69828 0.00000 0.00000 0.00000 0.00000 2.69828 A1 2.12248 0.00000 0.00000 0.00000 0.00000 2.12249 A2 2.04208 0.00000 0.00000 -0.00001 -0.00001 2.04207 A3 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A4 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 A5 2.10304 0.00000 0.00000 -0.00001 -0.00001 2.10303 A6 2.12252 0.00000 0.00000 0.00000 0.00000 2.12252 A7 2.06226 0.00000 0.00000 -0.00001 -0.00001 2.06225 A8 2.11014 0.00002 0.00000 0.00002 0.00002 2.11016 A9 2.10302 -0.00001 0.00000 -0.00003 -0.00003 2.10299 A10 2.12385 0.00000 0.00000 0.00001 0.00001 2.12387 A11 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A12 2.11725 0.00000 0.00000 -0.00001 -0.00001 2.11725 A13 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A14 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A15 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A16 2.10879 0.00000 0.00000 0.00000 0.00000 2.10878 A17 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A18 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A19 2.14663 0.00000 0.00000 0.00001 0.00001 2.14664 A20 2.12638 0.00000 0.00000 0.00000 0.00000 2.12638 A21 1.94800 0.00000 0.00000 -0.00002 -0.00002 1.94797 A22 2.13128 -0.00001 0.00000 -0.00006 -0.00006 2.13122 A23 2.16434 0.00000 0.00000 0.00004 0.00004 2.16438 A24 1.67285 0.00003 0.00000 0.00020 0.00020 1.67305 A25 1.97822 0.00000 0.00000 0.00001 0.00001 1.97823 A26 1.72905 -0.00001 0.00000 -0.00002 -0.00002 1.72903 A27 2.12815 0.00001 0.00000 0.00009 0.00009 2.12823 A28 1.87617 0.00001 0.00000 0.00007 0.00007 1.87624 A29 2.24700 0.00000 0.00000 -0.00003 -0.00003 2.24697 D1 -0.01003 0.00000 0.00000 -0.00002 -0.00002 -0.01004 D2 -3.02986 0.00000 0.00000 0.00003 0.00003 -3.02983 D3 -3.13212 0.00000 0.00000 0.00001 0.00001 -3.13211 D4 0.13124 0.00000 0.00000 0.00005 0.00005 0.13130 D5 0.02016 0.00000 0.00000 -0.00003 -0.00003 0.02013 D6 -3.12236 0.00000 0.00000 0.00003 0.00003 -3.12234 D7 3.14140 0.00000 0.00000 -0.00006 -0.00006 3.14134 D8 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D9 -0.01419 0.00000 0.00000 0.00012 0.00012 -0.01407 D10 -3.02281 0.00000 0.00000 0.00032 0.00032 -3.02249 D11 3.00419 0.00000 0.00000 0.00008 0.00008 3.00427 D12 -0.00443 0.00000 0.00000 0.00027 0.00027 -0.00415 D13 -2.77224 0.00000 0.00000 -0.00002 -0.00002 -2.77225 D14 -0.03356 0.00000 0.00000 -0.00003 -0.00003 -0.03359 D15 0.49619 0.00000 0.00000 0.00003 0.00003 0.49622 D16 -3.04832 0.00000 0.00000 0.00002 0.00002 -3.04830 D17 0.02972 0.00000 0.00000 -0.00019 -0.00019 0.02953 D18 -3.12302 0.00000 0.00000 -0.00019 -0.00019 -3.12322 D19 3.03890 0.00000 0.00000 -0.00038 -0.00038 3.03852 D20 -0.11384 0.00000 0.00000 -0.00039 -0.00039 -0.11423 D21 2.90397 0.00000 0.00000 -0.00017 -0.00017 2.90380 D22 -0.39402 0.00000 0.00000 -0.00026 -0.00026 -0.39428 D23 1.07915 0.00000 0.00000 -0.00026 -0.00026 1.07889 D24 -0.10154 0.00001 0.00000 0.00003 0.00003 -0.10151 D25 2.88365 0.00000 0.00000 -0.00006 -0.00006 2.88359 D26 -1.92637 0.00000 0.00000 -0.00006 -0.00006 -1.92643 D27 -0.02058 0.00000 0.00000 0.00015 0.00015 -0.02043 D28 3.12307 0.00000 0.00000 0.00012 0.00012 3.12319 D29 3.13265 0.00000 0.00000 0.00015 0.00015 3.13280 D30 -0.00689 0.00000 0.00000 0.00012 0.00012 -0.00677 D31 -0.00481 0.00000 0.00000 -0.00003 -0.00003 -0.00484 D32 3.13768 0.00000 0.00000 -0.00009 -0.00009 3.13759 D33 3.13481 0.00000 0.00000 0.00000 0.00000 3.13481 D34 -0.00588 0.00000 0.00000 -0.00006 -0.00006 -0.00595 D35 -0.98850 -0.00001 0.00000 0.00005 0.00005 -0.98845 D36 3.13255 0.00000 0.00000 0.00006 0.00006 3.13261 D37 -1.82068 0.00000 0.00000 0.00027 0.00027 -1.82041 D38 -1.33220 0.00000 0.00000 0.00034 0.00034 -1.33185 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000732 0.001800 YES RMS Displacement 0.000179 0.001200 YES Predicted change in Energy=-8.911543D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4611 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3543 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4594 -DE/DX = 0.0 ! ! R5 R(2,11) 1.3719 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4587 -DE/DX = 0.0 ! ! R7 R(3,14) 1.3705 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3542 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0906 -DE/DX = 0.0 ! ! R10 R(5,6) 1.448 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0877 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0902 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0851 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0826 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0838 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0839 -DE/DX = 0.0 ! ! R17 R(14,17) 2.0777 -DE/DX = 0.0 ! ! R18 R(16,17) 2.2075 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4539 -DE/DX = 0.0 ! ! R20 R(18,19) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.6092 -DE/DX = 0.0 ! ! A2 A(2,1,7) 117.0025 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3786 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.512 -DE/DX = 0.0 ! ! A5 A(1,2,11) 120.4952 -DE/DX = 0.0 ! ! A6 A(3,2,11) 121.6113 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.1588 -DE/DX = 0.0 ! ! A8 A(2,3,14) 120.9018 -DE/DX = 0.0 ! ! A9 A(4,3,14) 120.4943 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.6879 -DE/DX = 0.0 ! ! A11 A(3,4,8) 116.9993 -DE/DX = 0.0 ! ! A12 A(5,4,8) 121.3097 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.1831 -DE/DX = 0.0 ! ! A14 A(4,5,9) 121.8776 -DE/DX = 0.0 ! ! A15 A(6,5,9) 117.9392 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8245 -DE/DX = 0.0 ! ! A17 A(1,6,10) 121.5295 -DE/DX = 0.0 ! ! A18 A(5,6,10) 117.6459 -DE/DX = 0.0 ! ! A19 A(2,11,12) 122.9927 -DE/DX = 0.0 ! ! A20 A(2,11,13) 121.8325 -DE/DX = 0.0 ! ! A21 A(12,11,13) 111.6119 -DE/DX = 0.0 ! ! A22 A(3,14,15) 122.1131 -DE/DX = 0.0 ! ! A23 A(3,14,16) 124.0076 -DE/DX = 0.0 ! ! A24 A(3,14,17) 95.847 -DE/DX = 0.0 ! ! A25 A(15,14,16) 113.3434 -DE/DX = 0.0 ! ! A26 A(15,14,17) 99.0671 -DE/DX = 0.0 ! ! A27 A(14,17,18) 121.9339 -DE/DX = 0.0 ! ! A28 A(16,17,18) 107.4968 -DE/DX = 0.0 ! ! A29 A(17,18,19) 128.7434 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.5746 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) -173.598 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.4571 -DE/DX = 0.0 ! ! D4 D(7,1,2,11) 7.5196 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.155 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -178.8983 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.9887 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.0646 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.8132 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) -173.1942 -DE/DX = 0.0 ! ! D11 D(11,2,3,4) 172.1274 -DE/DX = 0.0 ! ! D12 D(11,2,3,14) -0.2536 -DE/DX = 0.0 ! ! D13 D(1,2,11,12) -158.8375 -DE/DX = 0.0 ! ! D14 D(1,2,11,13) -1.9229 -DE/DX = 0.0 ! ! D15 D(3,2,11,12) 28.4298 -DE/DX = 0.0 ! ! D16 D(3,2,11,13) -174.6556 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 1.7031 -DE/DX = 0.0 ! ! D18 D(2,3,4,8) -178.9361 -DE/DX = 0.0 ! ! D19 D(14,3,4,5) 174.1164 -DE/DX = 0.0 ! ! D20 D(14,3,4,8) -6.5228 -DE/DX = 0.0 ! ! D21 D(2,3,14,15) 166.3853 -DE/DX = 0.0 ! ! D22 D(2,3,14,16) -22.5759 -DE/DX = 0.0 ! ! D23 D(2,3,14,17) 61.8308 -DE/DX = 0.0 ! ! D24 D(4,3,14,15) -5.8181 -DE/DX = 0.0 ! ! D25 D(4,3,14,16) 165.2207 -DE/DX = 0.0 ! ! D26 D(4,3,14,17) -110.3726 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) -1.1789 -DE/DX = 0.0 ! ! D28 D(3,4,5,9) 178.9386 -DE/DX = 0.0 ! ! D29 D(8,4,5,6) 179.4877 -DE/DX = 0.0 ! ! D30 D(8,4,5,9) -0.3948 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -0.2755 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) 179.7758 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) 179.6115 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) -0.3372 -DE/DX = 0.0 ! ! D35 D(3,14,17,18) -56.6369 -DE/DX = 0.0 ! ! D36 D(15,14,17,18) 179.4816 -DE/DX = 0.0 ! ! D37 D(14,17,18,19) -104.3175 -DE/DX = 0.0 ! ! D38 D(16,17,18,19) -76.3292 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-294|Freq|RPM6|ZDO|C8H8O2S1|KS5214|27-Nov-20 16|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-0.7115423578,-0.1920660149,0.0326562063|C,0 .2179472679,0.8296141917,0.5091422673|C,-0.1423835898,2.2259710265,0.2 851773966|C,-1.3914454667,2.5112635404,-0.41216045|C,-2.2225017841,1.5 214956156,-0.8165058567|C,-1.8717354678,0.135983204,-0.5840723624|H,-0 .438790187,-1.2312169951,0.2122346085|H,-1.6334399945,3.5605537436,-0. 5851404694|H,-3.1626405189,1.7313416601,-1.3216101958|H,-2.5726163067, -0.6270154951,-0.923265089|C,1.4441114361,0.4751602862,1.0120010924|H, 2.0221989222,1.1181562971,1.6675630556|H,1.7474898425,-0.5603108592,1. 1001147458|C,0.7374372438,3.2354650319,0.5770806081|H,0.5875509742,4.2 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 27 10:28:43 2016.