Default is to use a total of 7 processors: 7 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6356. 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 21-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Labs Year 3\Transition States\Exercise 3\DA ENDO TS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.6 -1.24615 0. C -2.48287 -0.26137 -0.29513 C -3.62572 -0.49651 -1.16591 C -3.83603 -1.84207 -1.68038 C -2.85967 -2.86461 -1.31541 C -1.79562 -2.57943 -0.52665 H -5.26486 0.48776 -2.19684 H -0.73568 -1.07039 0.63603 H -2.35926 0.74682 0.10109 C -4.56608 0.48831 -1.36584 C -4.98089 -2.18342 -2.3601 H -3.02188 -3.86763 -1.70793 H -1.06238 -3.34141 -0.26261 H -5.17969 -3.20392 -2.65495 O -6.11343 -0.34126 -0.40797 S -6.41842 -1.76381 -0.48461 O -6.15712 -2.82428 0.42854 H -5.57825 -1.46854 -2.90886 H -4.53931 1.42459 -0.82006 Add virtual bond connecting atoms O15 and H7 Dist= 4.06D+00. Add virtual bond connecting atoms O15 and C10 Dist= 3.78D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3551 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4468 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0874 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4559 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0903 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4558 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3763 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4602 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3745 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0892 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0899 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0858 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.1465 calculate D2E/DX2 analytically ! ! R15 R(10,15) 2.0 calculate D2E/DX2 analytically ! ! R16 R(10,19) 1.0841 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0807 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.0812 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4569 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4236 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1538 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.8542 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.9908 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6213 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.2642 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.11 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.2965 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.5081 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.7527 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.5371 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.6425 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4406 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.5505 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.0783 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3709 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.8019 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.7166 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.4808 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 123.4056 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 99.3372 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 121.871 calculate D2E/DX2 analytically ! ! A22 A(7,10,19) 113.6822 calculate D2E/DX2 analytically ! ! A23 A(15,10,19) 97.8291 calculate D2E/DX2 analytically ! ! A24 A(4,11,14) 121.5114 calculate D2E/DX2 analytically ! ! A25 A(4,11,18) 123.1597 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 112.5966 calculate D2E/DX2 analytically ! ! A27 A(7,15,16) 114.5843 calculate D2E/DX2 analytically ! ! A28 A(10,15,16) 122.8044 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 130.9334 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.4881 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.296 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 178.924 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.292 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.1822 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.8892 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.4214 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.2856 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 2.3881 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 174.8105 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -178.3648 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -5.9424 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.63 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 171.3228 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -174.0331 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -1.0803 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 161.8807 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) -111.0597 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) -5.7057 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -25.8843 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) 61.1753 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) 166.5294 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.0577 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.7409 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -172.9839 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 7.2175 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -173.8167 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,18) 26.3078 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,14) -1.0658 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -160.9413 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 0.8894 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -179.4148 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.3207 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.3751 calculate D2E/DX2 analytically ! ! D35 D(3,10,15,16) -39.9378 calculate D2E/DX2 analytically ! ! D36 D(19,10,15,16) -164.1834 calculate D2E/DX2 analytically ! ! D37 D(7,15,16,17) 133.9882 calculate D2E/DX2 analytically ! ! D38 D(10,15,16,17) 100.8209 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 -1.600000 -1.246154 0.000000 2 6 0 -2.482868 -0.261367 -0.295127 3 6 0 -3.625723 -0.496508 -1.165913 4 6 0 -3.836034 -1.842069 -1.680382 5 6 0 -2.859667 -2.864614 -1.315406 6 6 0 -1.795622 -2.579430 -0.526650 7 1 0 -5.264858 0.487759 -2.196840 8 1 0 -0.735683 -1.070389 0.636029 9 1 0 -2.359258 0.746822 0.101094 10 6 0 -4.566077 0.488311 -1.365839 11 6 0 -4.980887 -2.183418 -2.360097 12 1 0 -3.021876 -3.867633 -1.707931 13 1 0 -1.062379 -3.341407 -0.262608 14 1 0 -5.179694 -3.203920 -2.654952 15 8 0 -6.113429 -0.341258 -0.407970 16 16 0 -6.418417 -1.763809 -0.484614 17 8 0 -6.157118 -2.824283 0.428535 18 1 0 -5.578248 -1.468540 -2.908860 19 1 0 -4.539306 1.424589 -0.820055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355124 0.000000 3 C 2.454562 1.455911 0.000000 4 C 2.859833 2.499722 1.455831 0.000000 5 C 2.436487 2.821319 2.493415 1.460171 0.000000 6 C 1.446808 2.428853 2.845433 2.457250 1.354864 7 H 4.611263 3.452125 2.172178 2.781432 4.219037 8 H 1.087414 2.138743 3.453790 3.946318 3.396859 9 H 2.135099 1.090282 2.180621 3.472302 3.911439 10 C 3.697499 2.459309 1.376265 2.462229 3.762510 11 C 4.228347 3.768087 2.471479 1.374489 2.460687 12 H 3.436701 3.910460 3.467405 2.183237 1.089236 13 H 2.179010 3.391975 3.934481 3.457059 2.136811 14 H 4.867836 4.636838 3.458633 2.147055 2.700377 15 O 4.621290 3.633193 2.605237 3.009650 4.216365 16 S 4.870314 4.216845 3.141554 2.846873 3.816633 17 O 4.841638 4.537878 3.790615 3.286291 3.730434 18 H 4.933293 4.227321 2.791964 2.164253 3.446564 19 H 4.055228 2.710523 2.155195 3.450479 4.632906 6 7 8 9 10 6 C 0.000000 7 H 4.922680 0.000000 8 H 2.180022 5.564746 0.000000 9 H 3.431574 3.713506 2.494876 0.000000 10 C 4.217902 1.085752 4.594447 2.662474 0.000000 11 C 3.696521 2.691185 5.313884 4.638610 2.880755 12 H 2.135086 4.923357 4.306437 5.000483 4.634202 13 H 1.089941 6.005381 2.464103 4.304392 5.306577 14 H 4.046183 3.720969 5.927204 5.582026 3.958650 15 O 4.864870 2.146485 5.526456 3.941683 1.999999 16 S 4.694384 3.054828 5.833536 4.808648 3.046271 17 O 4.471575 4.319531 5.701855 5.223385 4.089556 18 H 4.606220 2.105301 6.014582 4.932499 2.689734 19 H 4.862721 1.816484 4.776258 2.461807 1.084073 11 12 13 14 15 11 C 0.000000 12 H 2.664512 0.000000 13 H 4.592941 2.491084 0.000000 14 H 1.080689 2.448171 4.763874 0.000000 15 O 2.913246 4.866510 5.876660 3.757076 0.000000 16 S 2.400000 4.178405 5.587955 2.884219 1.456895 17 O 3.093654 3.934820 5.167346 3.256896 2.620508 18 H 1.081218 3.705795 5.559078 1.798571 2.794930 19 H 3.947713 5.576606 5.925748 5.019964 2.401227 16 17 18 19 16 S 0.000000 17 O 1.423630 0.000000 18 H 2.582641 3.648470 0.000000 19 H 3.716108 4.714786 3.716544 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.753200 0.228272 -0.791590 2 6 0 -1.870332 1.213059 -0.496463 3 6 0 -0.727477 0.977918 0.374323 4 6 0 -0.517166 -0.367643 0.888792 5 6 0 -1.493533 -1.390188 0.523816 6 6 0 -2.557578 -1.105004 -0.264940 7 1 0 0.911658 1.962185 1.405250 8 1 0 -3.617517 0.404037 -1.427619 9 1 0 -1.993942 2.221248 -0.892684 10 6 0 0.212877 1.962737 0.574249 11 6 0 0.627687 -0.708992 1.568507 12 1 0 -1.331324 -2.393207 0.916341 13 1 0 -3.290821 -1.866981 -0.528982 14 1 0 0.826494 -1.729494 1.863362 15 8 0 1.760229 1.133168 -0.383620 16 16 0 2.065217 -0.289383 -0.306976 17 8 0 1.803918 -1.349857 -1.220125 18 1 0 1.225048 0.005886 2.117270 19 1 0 0.186106 2.899015 0.028465 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6540625 0.8073804 0.6943573 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.202794385524 0.431371379642 -1.495888116264 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 -3.534415696865 2.292349147265 -0.938178911843 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 -1.374732727040 1.847997104357 0.707368148508 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 -0.977302475785 -0.694744671588 1.679573662367 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 -2.822368666500 -2.627074722603 0.989868977291 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 -4.833122321970 -2.088155111400 -0.500663848379 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 1.722783474980 3.707992247283 2.655537841505 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -6.836116815165 0.763519055797 -2.697808738837 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 -3.768004788000 4.197550242077 -1.686928089941 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 0.402278758092 3.709035345718 1.085173535351 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 1.186156171473 -1.339800747530 2.964048860782 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -2.515838036588 -4.522505931629 1.731633727602 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -6.218750747685 -3.528082992848 -0.999630915959 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 1.561846999157 -3.268270036946 3.521244059694 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O15 Shell 15 SP 6 bf 39 - 42 3.326350305345 2.141377194683 -0.724936545830 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 S16 Shell 16 SPD 6 bf 43 - 51 3.902694161031 -0.546854592115 -0.580100376101 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 O17 Shell 17 SP 6 bf 52 - 55 3.408910658356 -2.550860034525 -2.305701904620 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 2.315004832848 0.011122916875 4.001060642642 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 0.351688859068 5.478344348799 0.053791247640 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2042977986 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) = -0.503988453647E-02 A.U. after 22 cycles NFock= 21 Conv=0.88D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=9.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.23D-04 Max=5.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.01D-05 Max=7.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.03D-05 Max=3.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.86D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.35D-06 Max=2.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.22D-07 Max=5.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.39D-07 Max=1.45D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=2.98D-08 Max=3.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.83D-09 Max=5.22D-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 -- -1.16903 -1.09749 -1.08408 -1.01332 -0.98677 Alpha occ. eigenvalues -- -0.90047 -0.84441 -0.77145 -0.75030 -0.71332 Alpha occ. eigenvalues -- -0.63112 -0.60887 -0.58882 -0.56832 -0.54591 Alpha occ. eigenvalues -- -0.53562 -0.52462 -0.51721 -0.50980 -0.49447 Alpha occ. eigenvalues -- -0.47796 -0.45355 -0.44420 -0.43188 -0.42727 Alpha occ. eigenvalues -- -0.39684 -0.37451 -0.34297 -0.30777 Alpha virt. eigenvalues -- -0.03033 -0.01400 0.01948 0.03309 0.04590 Alpha virt. eigenvalues -- 0.09472 0.10283 0.14431 0.14604 0.16294 Alpha virt. eigenvalues -- 0.17248 0.18421 0.18876 0.19557 0.20823 Alpha virt. eigenvalues -- 0.20996 0.21210 0.21600 0.21708 0.22555 Alpha virt. eigenvalues -- 0.22799 0.22944 0.23679 0.27936 0.28914 Alpha virt. eigenvalues -- 0.29465 0.30089 0.33087 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16903 -1.09749 -1.08408 -1.01332 -0.98677 1 1 C 1S 0.01267 -0.23307 -0.22216 0.36191 0.18827 2 1PX 0.00735 -0.07888 -0.06511 0.03489 0.05535 3 1PY -0.00057 0.00564 0.01003 -0.05257 0.13104 4 1PZ 0.00432 -0.05426 -0.04711 0.03960 -0.00176 5 2 C 1S 0.02069 -0.26626 -0.21797 0.13590 0.38597 6 1PX 0.00938 -0.02910 0.00068 -0.13643 0.02563 7 1PY -0.00710 0.07777 0.07266 -0.10340 0.00987 8 1PZ 0.00602 -0.04219 -0.02381 -0.05860 0.01517 9 3 C 1S 0.06211 -0.35134 -0.19421 -0.28618 0.27610 10 1PX 0.02259 -0.00059 0.05360 -0.16799 -0.03340 11 1PY -0.01656 0.04991 0.04792 -0.04322 0.19476 12 1PZ 0.00357 0.00440 0.01607 -0.08485 -0.09143 13 4 C 1S 0.08463 -0.34229 -0.21073 -0.26274 -0.32250 14 1PX 0.03067 0.02300 0.05378 -0.15030 -0.03503 15 1PY 0.00676 -0.03972 -0.00042 -0.08134 0.18345 16 1PZ -0.00875 0.03827 0.03578 -0.06065 -0.05972 17 5 C 1S 0.03079 -0.25836 -0.22594 0.15742 -0.36414 18 1PX 0.01305 -0.00172 0.01639 -0.15040 -0.04620 19 1PY 0.01315 -0.09206 -0.06960 0.00143 -0.01882 20 1PZ 0.00071 0.02603 0.03092 -0.09737 -0.02371 21 6 C 1S 0.01451 -0.23510 -0.22763 0.37703 -0.14594 22 1PX 0.00819 -0.06755 -0.05678 0.01978 -0.08299 23 1PY 0.00433 -0.05892 -0.05206 0.06426 0.08534 24 1PZ 0.00328 -0.02744 -0.02256 -0.00487 -0.07995 25 7 H 1S 0.02414 -0.08645 -0.00034 -0.15689 0.09336 26 8 H 1S 0.00245 -0.06559 -0.06610 0.13690 0.07590 27 9 H 1S 0.00588 -0.08381 -0.06625 0.03083 0.17909 28 10 C 1S 0.04135 -0.20516 -0.04579 -0.35327 0.30459 29 1PX 0.00167 0.04260 0.05624 0.05061 -0.08525 30 1PY -0.02966 0.08144 0.01830 0.08235 -0.02112 31 1PZ -0.00321 0.01288 0.00113 -0.01337 -0.04196 32 11 C 1S 0.08392 -0.17091 -0.06796 -0.29623 -0.31505 33 1PX 0.00208 0.07033 0.05238 0.06589 0.09929 34 1PY 0.01574 -0.04160 0.00222 -0.05890 0.02042 35 1PZ -0.04001 0.04630 0.02426 0.04083 0.04545 36 12 H 1S 0.01092 -0.07814 -0.06938 0.04130 -0.16710 37 13 H 1S 0.00296 -0.06683 -0.06853 0.14434 -0.05931 38 14 H 1S 0.02925 -0.05195 -0.02856 -0.09994 -0.14257 39 15 O 1S 0.38186 -0.31765 0.54824 0.14588 0.03035 40 1PX 0.02304 0.00876 0.04490 0.06716 -0.02929 41 1PY -0.22828 0.07800 -0.16890 -0.06727 0.02107 42 1PZ -0.00669 -0.03893 0.02202 -0.03832 0.00620 43 16 S 1S 0.62315 0.02689 0.07759 0.04031 -0.00964 44 1PX -0.12269 0.02813 -0.00989 0.03347 0.01440 45 1PY 0.00498 -0.25284 0.36572 0.08269 -0.00086 46 1PZ -0.18766 -0.12431 0.08975 -0.04394 -0.04275 47 1D 0 -0.02061 0.01955 -0.03419 -0.01146 -0.00005 48 1D+1 0.01237 0.00988 -0.00699 0.00380 0.00404 49 1D-1 0.05895 0.03697 -0.03939 -0.00506 0.00739 50 1D+2 -0.07913 0.00201 -0.02828 -0.01929 -0.00346 51 1D-2 -0.00286 0.02183 -0.03023 -0.00462 -0.00164 52 17 O 1S 0.49564 0.36513 -0.39338 -0.03160 0.05548 53 1PX 0.03370 0.03350 -0.02673 0.00766 0.00787 54 1PY 0.22216 0.08261 -0.06374 0.00867 0.01193 55 1PZ 0.16223 0.07966 -0.08441 -0.01302 -0.00125 56 18 H 1S 0.03968 -0.07240 -0.00976 -0.13581 -0.09941 57 19 H 1S 0.00986 -0.06929 -0.01575 -0.12484 0.14477 6 7 8 9 10 O O O O O Eigenvalues -- -0.90047 -0.84441 -0.77145 -0.75030 -0.71332 1 1 C 1S -0.24741 0.31550 0.09510 -0.15430 -0.20239 2 1PX -0.04633 -0.12406 -0.07318 0.04300 0.06883 3 1PY -0.20780 -0.13835 -0.22943 -0.03738 -0.10536 4 1PZ 0.03032 -0.04348 0.02104 0.04022 0.07929 5 2 C 1S -0.30382 -0.16240 -0.28144 0.08641 0.10871 6 1PX 0.13164 -0.15458 0.05626 0.12537 0.20292 7 1PY 0.05918 -0.03959 -0.16811 0.08476 0.08330 8 1PZ 0.06797 -0.09697 0.09150 0.06218 0.11420 9 3 C 1S 0.09034 -0.21295 0.23122 0.10682 0.17625 10 1PX 0.14510 0.17344 0.08698 -0.06468 -0.11979 11 1PY 0.13842 0.12656 -0.24927 0.10588 0.04512 12 1PZ 0.04616 0.07045 0.14030 -0.06675 -0.09914 13 4 C 1S -0.14728 -0.17048 0.18260 -0.17266 -0.14324 14 1PX -0.14023 0.22413 0.00359 0.04952 0.10427 15 1PY 0.02216 -0.01771 0.31443 0.05183 0.13714 16 1PZ -0.08248 0.13558 -0.07983 -0.01193 0.04925 17 5 C 1S 0.27598 -0.20347 -0.30074 -0.00745 -0.13458 18 1PX -0.16809 -0.11175 -0.02639 -0.14024 -0.19832 19 1PY -0.04846 -0.06568 0.18074 -0.07997 -0.05537 20 1PZ -0.09369 -0.06075 -0.06745 -0.07685 -0.11235 21 6 C 1S 0.31331 0.26139 0.11788 0.12542 0.20580 22 1PX 0.07193 -0.16468 -0.13267 0.00515 -0.05601 23 1PY -0.14456 0.06663 0.14129 -0.11561 -0.13213 24 1PZ 0.09167 -0.13106 -0.12845 0.03594 0.00356 25 7 H 1S 0.16216 0.18903 -0.07497 -0.08786 -0.17897 26 8 H 1S -0.11886 0.20051 0.04900 -0.10783 -0.16463 27 9 H 1S -0.12701 -0.06162 -0.24588 0.06421 0.05747 28 10 C 1S 0.37500 0.26058 -0.14931 -0.06631 -0.21955 29 1PX -0.00957 0.09747 -0.05002 -0.14229 -0.11458 30 1PY 0.00540 0.05603 -0.17886 -0.03762 -0.12150 31 1PZ -0.00162 0.05481 0.04616 -0.01246 -0.08661 32 11 C 1S -0.32416 0.33179 -0.16166 0.09462 0.24583 33 1PX 0.03315 0.08932 -0.05475 0.15560 0.12358 34 1PY 0.00047 0.01774 0.14701 -0.00312 -0.00035 35 1PZ 0.01371 0.05912 -0.07583 0.03033 0.13407 36 12 H 1S 0.11519 -0.07626 -0.25228 0.01166 -0.07229 37 13 H 1S 0.15720 0.17329 0.06640 0.09757 0.17374 38 14 H 1S -0.14391 0.16255 -0.17526 0.06999 0.15376 39 15 O 1S 0.05769 -0.03807 -0.08411 -0.43777 0.25380 40 1PX -0.04908 -0.05570 0.01653 0.08321 -0.00841 41 1PY 0.05016 0.04192 -0.06846 -0.27280 0.12746 42 1PZ 0.01941 0.06339 -0.01203 0.00529 -0.03990 43 16 S 1S -0.04451 0.02186 0.04319 0.44050 -0.27448 44 1PX 0.01139 -0.03056 -0.00418 0.02017 -0.01974 45 1PY -0.00218 -0.03947 0.01791 0.00697 0.00123 46 1PZ -0.04554 0.07183 -0.01178 0.08320 -0.00118 47 1D 0 0.00022 0.00733 -0.00239 -0.00040 0.00059 48 1D+1 0.00431 -0.00490 0.00014 -0.00457 -0.00093 49 1D-1 0.00894 0.00409 -0.00190 -0.01380 -0.00277 50 1D+2 -0.00145 0.01065 0.00056 0.00579 -0.00612 51 1D-2 -0.00217 0.00086 -0.00235 -0.00051 0.00129 52 17 O 1S 0.06799 -0.00697 -0.05030 -0.42185 0.27536 53 1PX 0.00506 -0.00858 0.00203 0.03627 -0.03492 54 1PY 0.00354 -0.00910 0.02141 0.14583 -0.13314 55 1PZ -0.01013 0.01985 0.00584 0.14762 -0.10660 56 18 H 1S -0.13076 0.21431 -0.06707 0.10310 0.18801 57 19 H 1S 0.17405 0.12977 -0.17615 -0.04831 -0.14000 11 12 13 14 15 O O O O O Eigenvalues -- -0.63112 -0.60887 -0.58882 -0.56832 -0.54591 1 1 C 1S -0.04348 -0.02862 -0.19092 -0.02501 -0.00323 2 1PX 0.30162 0.02737 0.12893 -0.02279 -0.09943 3 1PY -0.00747 0.30237 -0.03399 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0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D-2 0.07550 52 17 O 1S 0.00000 1.87414 53 1PX 0.00000 0.00000 1.63890 54 1PY 0.00000 0.00000 0.00000 1.48116 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.61324 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.82999 57 19 H 1S 0.00000 0.85424 Gross orbital populations: 1 1 1 C 1S 1.10531 2 1PX 1.06268 3 1PY 0.98839 4 1PZ 1.06052 5 2 C 1S 1.10808 6 1PX 0.95982 7 1PY 1.04483 8 1PZ 0.95741 9 3 C 1S 1.08667 10 1PX 1.01398 11 1PY 0.99482 12 1PZ 1.07670 13 4 C 1S 1.08813 14 1PX 0.90068 15 1PY 0.92945 16 1PZ 0.88352 17 5 C 1S 1.11254 18 1PX 1.01277 19 1PY 1.06900 20 1PZ 1.05196 21 6 C 1S 1.10787 22 1PX 0.99778 23 1PY 1.00525 24 1PZ 0.94631 25 7 H 1S 0.85338 26 8 H 1S 0.84699 27 9 H 1S 0.85888 28 10 C 1S 1.13772 29 1PX 0.91817 30 1PY 1.02179 31 1PZ 0.99244 32 11 C 1S 1.12683 33 1PX 1.09808 34 1PY 1.16681 35 1PZ 1.14579 36 12 H 1S 0.83937 37 13 H 1S 0.85884 38 14 H 1S 0.82816 39 15 O 1S 1.88444 40 1PX 1.61328 41 1PY 1.42715 42 1PZ 1.70638 43 16 S 1S 1.87982 44 1PX 0.83390 45 1PY 0.77696 46 1PZ 0.85164 47 1D 0 0.06876 48 1D+1 0.01787 49 1D-1 0.13809 50 1D+2 0.17682 51 1D-2 0.07550 52 17 O 1S 1.87414 53 1PX 1.63890 54 1PY 1.48116 55 1PZ 1.61324 56 18 H 1S 0.82999 57 19 H 1S 0.85424 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.216898 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.070137 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172173 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.801782 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.246264 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.057211 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.853376 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846989 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.858881 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.070124 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.537515 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839371 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.858840 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.828163 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.631250 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.819357 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.607438 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829990 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.854242 Mulliken charges: 1 1 C -0.216898 2 C -0.070137 3 C -0.172173 4 C 0.198218 5 C -0.246264 6 C -0.057211 7 H 0.146624 8 H 0.153011 9 H 0.141119 10 C -0.070124 11 C -0.537515 12 H 0.160629 13 H 0.141160 14 H 0.171837 15 O -0.631250 16 S 1.180643 17 O -0.607438 18 H 0.170010 19 H 0.145758 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.063887 2 C 0.070982 3 C -0.172173 4 C 0.198218 5 C -0.085635 6 C 0.083950 10 C 0.222258 11 C -0.195668 15 O -0.631250 16 S 1.180643 17 O -0.607438 APT charges: 1 1 C -0.216898 2 C -0.070137 3 C -0.172173 4 C 0.198218 5 C -0.246264 6 C -0.057211 7 H 0.146624 8 H 0.153011 9 H 0.141119 10 C -0.070124 11 C -0.537515 12 H 0.160629 13 H 0.141160 14 H 0.171837 15 O -0.631250 16 S 1.180643 17 O -0.607438 18 H 0.170010 19 H 0.145758 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063887 2 C 0.070982 3 C -0.172173 4 C 0.198218 5 C -0.085635 6 C 0.083950 10 C 0.222258 11 C -0.195668 15 O -0.631250 16 S 1.180643 17 O -0.607438 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0098 Y= 1.5111 Z= 2.2682 Tot= 2.7254 N-N= 3.412042977986D+02 E-N=-6.109939123351D+02 KE=-3.440003599869D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.169030 -0.906407 2 O -1.097485 -1.033873 3 O -1.084076 -0.944339 4 O -1.013323 -1.014655 5 O -0.986774 -1.004263 6 O -0.900474 -0.909878 7 O -0.844408 -0.861821 8 O -0.771455 -0.776700 9 O -0.750296 -0.653064 10 O -0.713325 -0.690768 11 O -0.631120 -0.622637 12 O -0.608867 -0.580428 13 O -0.588819 -0.605296 14 O -0.568316 -0.457635 15 O -0.545908 -0.406215 16 O -0.535620 -0.429886 17 O -0.524624 -0.526185 18 O -0.517214 -0.450900 19 O -0.509798 -0.514782 20 O -0.494469 -0.485263 21 O -0.477961 -0.438735 22 O -0.453554 -0.429401 23 O -0.444205 -0.350678 24 O -0.431880 -0.407525 25 O -0.427268 -0.314911 26 O -0.396836 -0.382217 27 O -0.374513 -0.369916 28 O -0.342971 -0.289976 29 O -0.307774 -0.341664 30 V -0.030325 -0.296813 31 V -0.014000 -0.160394 32 V 0.019484 -0.126807 33 V 0.033089 -0.274781 34 V 0.045900 -0.211199 35 V 0.094721 -0.191947 36 V 0.102826 -0.080451 37 V 0.144315 -0.215808 38 V 0.146036 -0.210274 39 V 0.162939 -0.227639 40 V 0.172484 -0.198324 41 V 0.184206 -0.224548 42 V 0.188758 -0.202227 43 V 0.195573 -0.213390 44 V 0.208231 -0.227257 45 V 0.209959 -0.232158 46 V 0.212101 -0.258853 47 V 0.215999 -0.240551 48 V 0.217075 -0.243097 49 V 0.225546 -0.220662 50 V 0.227990 -0.215013 51 V 0.229438 -0.234115 52 V 0.236792 -0.245718 53 V 0.279360 -0.062765 54 V 0.289143 -0.120848 55 V 0.294654 -0.097927 56 V 0.300887 -0.102330 57 V 0.330875 -0.038868 Total kinetic energy from orbitals=-3.440003599869D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 100.528 4.391 122.573 18.089 2.132 54.346 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 0.000064097 -0.000016690 0.000043174 2 6 -0.000036937 0.000052879 0.000004779 3 6 0.000020727 0.000082804 -0.000022486 4 6 -0.000109398 -0.000093006 -0.000069659 5 6 -0.000021502 -0.000004702 -0.000015868 6 6 0.000003659 -0.000026611 -0.000008212 7 1 -0.000017867 0.000027830 0.000028685 8 1 0.000028308 0.000002857 0.000014243 9 1 0.000002028 0.000002079 0.000005675 10 6 -0.000548854 -0.000350139 0.000307245 11 6 -0.003465274 0.001060251 0.004644788 12 1 -0.000001836 0.000001571 0.000002357 13 1 0.000018971 -0.000026323 0.000011126 14 1 0.000007262 -0.000057376 -0.000013643 15 8 0.000504519 0.000177281 -0.000350010 16 16 0.003525773 -0.000778799 -0.004667126 17 8 0.000035842 -0.000114671 0.000074993 18 1 0.000011379 0.000026328 0.000008595 19 1 -0.000020897 0.000034438 0.000001347 ------------------------------------------------------------------- Cartesian Forces: Max 0.004667126 RMS 0.001112356 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 0.013215660 RMS 0.002907956 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 --- -0.07845 0.00689 0.00838 0.00902 0.01111 Eigenvalues --- 0.01647 0.01665 0.01984 0.02262 0.02311 Eigenvalues --- 0.02471 0.02704 0.02908 0.03044 0.03306 Eigenvalues --- 0.03711 0.06391 0.07576 0.07896 0.08567 Eigenvalues --- 0.09470 0.10295 0.10802 0.10944 0.11159 Eigenvalues --- 0.11260 0.13789 0.14838 0.14992 0.16495 Eigenvalues --- 0.19233 0.20731 0.24385 0.26265 0.26372 Eigenvalues --- 0.26796 0.27168 0.27487 0.27949 0.28067 Eigenvalues --- 0.29676 0.40530 0.41380 0.43056 0.46036 Eigenvalues --- 0.48832 0.57132 0.63821 0.66519 0.70486 Eigenvalues --- 0.80666 Eigenvectors required to have negative eigenvalues: R15 D28 D20 D17 D30 1 -0.65417 0.29110 -0.28098 -0.23774 0.22276 R19 R14 R9 A29 R7 1 0.20458 -0.16468 0.16334 -0.13857 0.13645 RFO step: Lambda0=1.590921550D-03 Lambda=-2.42532034D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04042547 RMS(Int)= 0.00081020 Iteration 2 RMS(Cart)= 0.00125078 RMS(Int)= 0.00027018 Iteration 3 RMS(Cart)= 0.00000181 RMS(Int)= 0.00027017 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56081 0.00039 0.00000 -0.00315 -0.00315 2.55766 R2 2.73407 0.00068 0.00000 0.00354 0.00354 2.73761 R3 2.05492 0.00003 0.00000 0.00082 0.00082 2.05574 R4 2.75127 -0.00028 0.00000 0.00774 0.00775 2.75902 R5 2.06034 0.00000 0.00000 0.00019 0.00019 2.06052 R6 2.75112 -0.00258 0.00000 0.00844 0.00844 2.75956 R7 2.60076 -0.00243 0.00000 -0.01589 -0.01589 2.58488 R8 2.75932 -0.00023 0.00000 0.00086 0.00086 2.76018 R9 2.59741 0.00032 0.00000 0.00016 0.00016 2.59757 R10 2.56032 0.00039 0.00000 -0.00167 -0.00167 2.55865 R11 2.05836 0.00000 0.00000 0.00073 0.00073 2.05909 R12 2.05969 0.00003 0.00000 0.00033 0.00033 2.06002 R13 2.05177 -0.00014 0.00000 -0.00308 -0.00286 2.04891 R14 4.05627 -0.00081 0.00000 0.02426 0.02419 4.08046 R15 3.77945 -0.00427 0.00000 0.19083 0.19080 3.97025 R16 2.04860 0.00003 0.00000 -0.00204 -0.00204 2.04656 R17 2.04221 0.00006 0.00000 0.00373 0.00373 2.04594 R18 2.04321 0.00001 0.00000 0.00493 0.00493 2.04814 R19 2.75313 0.00037 0.00000 -0.01033 -0.01033 2.74280 R20 2.69027 0.00014 0.00000 0.00469 0.00469 2.69496 A1 2.09708 -0.00001 0.00000 0.00119 0.00119 2.09826 A2 2.12676 0.00001 0.00000 0.00064 0.00064 2.12739 A3 2.05933 0.00000 0.00000 -0.00183 -0.00183 2.05750 A4 2.12269 -0.00098 0.00000 0.00126 0.00126 2.12396 A5 2.11646 0.00048 0.00000 0.00155 0.00155 2.11801 A6 2.04396 0.00049 0.00000 -0.00280 -0.00280 2.04116 A7 2.06466 0.00107 0.00000 -0.00420 -0.00420 2.06046 A8 2.10326 0.00534 0.00000 -0.00094 -0.00095 2.10232 A9 2.10753 -0.00661 0.00000 0.00576 0.00575 2.11328 A10 2.05141 0.00056 0.00000 0.00073 0.00073 2.05214 A11 2.12306 -0.00345 0.00000 -0.00065 -0.00065 2.12241 A12 2.10209 0.00268 0.00000 -0.00051 -0.00051 2.10158 A13 2.12146 -0.00076 0.00000 0.00105 0.00104 2.12250 A14 2.04340 0.00037 0.00000 -0.00084 -0.00084 2.04257 A15 2.11832 0.00038 0.00000 -0.00021 -0.00021 2.11812 A16 2.10839 0.00006 0.00000 0.00010 0.00010 2.10849 A17 2.05454 -0.00003 0.00000 -0.00094 -0.00094 2.05360 A18 2.12024 -0.00003 0.00000 0.00084 0.00084 2.12108 A19 2.15383 0.00150 0.00000 0.01343 0.01203 2.16586 A20 1.73376 -0.01322 0.00000 -0.03311 -0.03292 1.70084 A21 2.12705 0.00093 0.00000 0.00607 0.00547 2.13252 A22 1.98413 -0.00183 0.00000 -0.00480 -0.00583 1.97830 A23 1.70744 0.00978 0.00000 0.03537 0.03550 1.74294 A24 2.12077 -0.00001 0.00000 -0.00278 -0.00298 2.11780 A25 2.14954 -0.00003 0.00000 -0.00626 -0.00646 2.14308 A26 1.96518 0.00003 0.00000 -0.00157 -0.00179 1.96339 A27 1.99987 -0.00700 0.00000 -0.00968 -0.00868 1.99120 A28 2.14334 -0.00963 0.00000 -0.02178 -0.02253 2.12082 A29 2.28522 0.00003 0.00000 -0.00837 -0.00837 2.27685 D1 -0.02597 -0.00065 0.00000 0.00192 0.00193 -0.02405 D2 3.12930 -0.00005 0.00000 0.00023 0.00023 3.12953 D3 3.12281 -0.00054 0.00000 0.00239 0.00240 3.12521 D4 -0.00510 0.00007 0.00000 0.00070 0.00070 -0.00440 D5 -0.00318 -0.00050 0.00000 0.00039 0.00040 -0.00278 D6 -3.13966 0.00024 0.00000 0.00064 0.00064 -3.13902 D7 3.13149 -0.00061 0.00000 -0.00005 -0.00005 3.13145 D8 -0.00498 0.00013 0.00000 0.00020 0.00020 -0.00479 D9 0.04168 0.00167 0.00000 -0.00402 -0.00401 0.03767 D10 3.05102 -0.00048 0.00000 0.00167 0.00165 3.05267 D11 -3.11305 0.00108 0.00000 -0.00236 -0.00235 -3.11540 D12 -0.10371 -0.00106 0.00000 0.00333 0.00331 -0.10040 D13 -0.02845 -0.00151 0.00000 0.00362 0.00362 -0.02483 D14 2.99015 -0.00327 0.00000 -0.00035 -0.00035 2.98980 D15 -3.03745 -0.00030 0.00000 -0.00154 -0.00155 -3.03900 D16 -0.01886 -0.00206 0.00000 -0.00551 -0.00552 -0.02437 D17 2.82535 0.00000 0.00000 0.06700 0.06704 2.89239 D18 -1.93836 -0.00655 0.00000 -0.04164 -0.04163 -1.97999 D19 -0.09958 -0.00336 0.00000 -0.01905 -0.01912 -0.11870 D20 -0.45177 -0.00158 0.00000 0.07205 0.07210 -0.37967 D21 1.06771 -0.00813 0.00000 -0.03659 -0.03657 1.03114 D22 2.90649 -0.00494 0.00000 -0.01400 -0.01406 2.89243 D23 0.00101 0.00038 0.00000 -0.00136 -0.00136 -0.00036 D24 -3.13707 -0.00020 0.00000 -0.00331 -0.00331 -3.14038 D25 -3.01914 0.00257 0.00000 0.00257 0.00257 -3.01657 D26 0.12597 0.00199 0.00000 0.00063 0.00062 0.12659 D27 -3.03367 0.00098 0.00000 -0.02201 -0.02199 -3.05566 D28 0.45916 0.00099 0.00000 0.01614 0.01611 0.47527 D29 -0.01860 -0.00100 0.00000 -0.02601 -0.02598 -0.04458 D30 -2.80896 -0.00099 0.00000 0.01215 0.01212 -2.79684 D31 0.01552 0.00063 0.00000 -0.00064 -0.00064 0.01488 D32 -3.13138 -0.00013 0.00000 -0.00091 -0.00090 -3.13228 D33 -3.12974 0.00124 0.00000 0.00139 0.00139 -3.12835 D34 0.00655 0.00048 0.00000 0.00112 0.00112 0.00767 D35 -0.69705 0.00011 0.00000 0.00267 0.00190 -0.69514 D36 -2.86554 -0.00005 0.00000 -0.00484 -0.00445 -2.86999 D37 2.33854 -0.00085 0.00000 0.00701 0.00657 2.34511 D38 1.75966 0.00082 0.00000 0.02037 0.02081 1.78047 Item Value Threshold Converged? Maximum Force 0.013216 0.000450 NO RMS Force 0.002908 0.000300 NO Maximum Displacement 0.141023 0.001800 NO RMS Displacement 0.041246 0.001200 NO Predicted change in Energy=-4.457046D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.591573 -1.238998 -0.005515 2 6 0 -2.460086 -0.246391 -0.309255 3 6 0 -3.616080 -0.475673 -1.171077 4 6 0 -3.844963 -1.829852 -1.667342 5 6 0 -2.879861 -2.859850 -1.291698 6 6 0 -1.808869 -2.578550 -0.512525 7 1 0 -5.281813 0.499178 -2.163211 8 1 0 -0.721000 -1.068252 0.624059 9 1 0 -2.320507 0.765808 0.071407 10 6 0 -4.534191 0.516913 -1.378152 11 6 0 -4.998574 -2.167277 -2.334260 12 1 0 -3.058629 -3.866754 -1.667815 13 1 0 -1.084734 -3.346488 -0.240026 14 1 0 -5.199111 -3.188957 -2.631105 15 8 0 -6.153633 -0.402689 -0.405635 16 16 0 -6.406481 -1.826172 -0.533732 17 8 0 -6.134459 -2.898909 0.365734 18 1 0 -5.581046 -1.449226 -2.899780 19 1 0 -4.501535 1.454823 -0.837658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353455 0.000000 3 C 2.457606 1.460010 0.000000 4 C 2.861563 2.503924 1.460297 0.000000 5 C 2.437440 2.823397 2.498173 1.460625 0.000000 6 C 1.448680 2.429890 2.849875 2.457606 1.353981 7 H 4.614627 3.457625 2.170100 2.781152 4.220424 8 H 1.087849 2.137978 3.457622 3.948379 3.397150 9 H 2.134599 1.090383 2.182556 3.476301 3.913608 10 C 3.691390 2.455013 1.367858 2.462920 3.761225 11 C 4.229942 3.772847 2.475038 1.374574 2.460800 12 H 3.438109 3.912923 3.472309 2.183412 1.089623 13 H 2.180228 3.392194 3.939053 3.457785 2.136658 14 H 4.869332 4.642407 3.464041 2.147027 2.698378 15 O 4.655309 3.698109 2.651491 2.993102 4.188118 16 S 4.879255 4.256775 3.164869 2.801154 3.752340 17 O 4.850871 4.581755 3.817865 3.243158 3.652535 18 H 4.933241 4.230606 2.792367 2.162814 3.445604 19 H 4.051792 2.709402 2.149887 3.450878 4.631672 6 7 8 9 10 6 C 0.000000 7 H 4.925293 0.000000 8 H 2.180890 5.570164 0.000000 9 H 3.433290 3.719401 2.495521 0.000000 10 C 4.214093 1.084238 4.589338 2.657737 0.000000 11 C 3.696225 2.686907 5.315745 4.643519 2.886984 12 H 2.134494 4.924360 4.306832 5.003034 4.634406 13 H 1.090117 6.008598 2.463595 4.305242 5.302824 14 H 4.044097 3.718616 5.928487 5.588390 3.968058 15 O 4.860326 2.159285 5.569268 4.035568 2.100965 16 S 4.658815 3.054069 5.851463 4.876448 3.115857 17 O 4.425460 4.320829 5.720453 5.297454 4.155700 18 H 4.604745 2.104366 6.015200 4.936137 2.697585 19 H 4.860479 1.810851 4.774408 2.461305 1.082994 11 12 13 14 15 11 C 0.000000 12 H 2.663786 0.000000 13 H 4.592874 2.491088 0.000000 14 H 1.082664 2.443154 4.761321 0.000000 15 O 2.857889 4.813719 5.864052 3.691493 0.000000 16 S 2.310943 4.081450 5.542437 2.777391 1.451429 17 O 3.019187 3.812188 5.105584 3.152784 2.612755 18 H 1.083828 3.704695 5.557941 1.801311 2.764753 19 H 3.950504 5.575870 5.923198 5.026705 2.523177 16 17 18 19 16 S 0.000000 17 O 1.426113 0.000000 18 H 2.534091 3.615443 0.000000 19 H 3.806064 4.803080 3.721720 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.777287 0.145225 -0.763433 2 6 0 -1.936027 1.171581 -0.497508 3 6 0 -0.761883 1.000294 0.353184 4 6 0 -0.484288 -0.332932 0.880364 5 6 0 -1.421894 -1.401476 0.544901 6 6 0 -2.511581 -1.173463 -0.225719 7 1 0 0.886023 2.051206 1.296221 8 1 0 -3.661204 0.272800 -1.384584 9 1 0 -2.112166 2.168836 -0.901725 10 6 0 0.127637 2.025656 0.521775 11 6 0 0.688195 -0.617385 1.539017 12 1 0 -1.206814 -2.392352 0.943878 13 1 0 -3.215110 -1.970085 -0.468197 14 1 0 0.924416 -1.624404 1.858819 15 8 0 1.761562 1.131450 -0.450201 16 16 0 2.060272 -0.279801 -0.289615 17 8 0 1.809575 -1.383279 -1.157536 18 1 0 1.255667 0.132607 2.077692 19 1 0 0.058503 2.947838 -0.041853 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6591803 0.8138469 0.6904765 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2646807500 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs Year 3\Transition States\Exercise 3\DA ENDO TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999785 0.017290 -0.003814 -0.010804 Ang= 2.38 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) = -0.539164470626E-02 A.U. after 16 cycles NFock= 15 Conv=0.45D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000119383 -0.000333099 -0.000011468 2 6 -0.000286495 0.000123541 -0.000324758 3 6 0.001057603 -0.001207226 0.000260099 4 6 0.001170126 0.000345291 0.000289481 5 6 -0.000264963 0.000140246 -0.000223643 6 6 0.000162432 0.000227862 0.000176832 7 1 0.000051166 -0.000010415 -0.000288551 8 1 -0.000013455 -0.000000670 0.000004074 9 1 0.000002933 -0.000004862 0.000001400 10 6 -0.001551548 0.000151327 0.000560161 11 6 -0.000867222 -0.000096592 0.000063855 12 1 -0.000002927 -0.000005129 0.000014329 13 1 -0.000004787 -0.000004016 -0.000000254 14 1 0.000212440 -0.000142551 -0.000356835 15 8 0.000304532 0.001373723 0.000087632 16 16 -0.000596388 -0.000862853 0.000148186 17 8 0.000048685 -0.000152812 0.000197178 18 1 0.000220452 0.000076585 -0.000436663 19 1 0.000238031 0.000381652 -0.000161057 ------------------------------------------------------------------- Cartesian Forces: Max 0.001551548 RMS 0.000463205 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 0.001842952 RMS 0.000438904 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 --- -0.08162 0.00688 0.00837 0.00901 0.01111 Eigenvalues --- 0.01650 0.01672 0.01972 0.02275 0.02310 Eigenvalues --- 0.02634 0.02702 0.02881 0.03046 0.03273 Eigenvalues --- 0.03707 0.06382 0.07642 0.07894 0.08548 Eigenvalues --- 0.09472 0.10295 0.10802 0.10944 0.11159 Eigenvalues --- 0.11260 0.13787 0.14838 0.14996 0.16495 Eigenvalues --- 0.19256 0.20974 0.24397 0.26265 0.26370 Eigenvalues --- 0.26796 0.27161 0.27488 0.27953 0.28067 Eigenvalues --- 0.29668 0.40535 0.41411 0.43072 0.46033 Eigenvalues --- 0.48948 0.57348 0.63821 0.66520 0.70496 Eigenvalues --- 0.81070 Eigenvectors required to have negative eigenvalues: R15 D20 D28 D17 D30 1 -0.66158 -0.28432 0.28245 -0.23765 0.21325 R19 R14 R9 A29 R7 1 0.20092 -0.16459 0.16150 -0.13460 0.13280 RFO step: Lambda0=2.359629450D-07 Lambda=-4.66107318D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00621258 RMS(Int)= 0.00001792 Iteration 2 RMS(Cart)= 0.00002224 RMS(Int)= 0.00000428 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000428 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55766 0.00017 0.00000 0.00042 0.00042 2.55808 R2 2.73761 -0.00029 0.00000 -0.00028 -0.00028 2.73732 R3 2.05574 -0.00001 0.00000 -0.00009 -0.00009 2.05565 R4 2.75902 -0.00023 0.00000 -0.00105 -0.00105 2.75797 R5 2.06052 0.00000 0.00000 -0.00004 -0.00004 2.06049 R6 2.75956 -0.00016 0.00000 -0.00052 -0.00052 2.75904 R7 2.58488 0.00157 0.00000 0.00184 0.00184 2.58671 R8 2.76018 -0.00020 0.00000 -0.00031 -0.00031 2.75988 R9 2.59757 0.00076 0.00000 -0.00012 -0.00012 2.59745 R10 2.55865 0.00013 0.00000 0.00024 0.00024 2.55889 R11 2.05909 0.00000 0.00000 -0.00008 -0.00008 2.05901 R12 2.06002 0.00000 0.00000 -0.00001 -0.00001 2.06001 R13 2.04891 0.00019 0.00000 0.00082 0.00082 2.04973 R14 4.08046 0.00006 0.00000 0.00058 0.00058 4.08104 R15 3.97025 0.00017 0.00000 -0.00569 -0.00570 3.96455 R16 2.04656 0.00026 0.00000 0.00055 0.00055 2.04711 R17 2.04594 0.00019 0.00000 0.00013 0.00013 2.04606 R18 2.04814 0.00016 0.00000 -0.00018 -0.00018 2.04795 R19 2.74280 0.00106 0.00000 0.00162 0.00162 2.74442 R20 2.69496 0.00025 0.00000 -0.00038 -0.00038 2.69459 A1 2.09826 -0.00006 0.00000 -0.00006 -0.00006 2.09821 A2 2.12739 0.00003 0.00000 -0.00011 -0.00011 2.12729 A3 2.05750 0.00003 0.00000 0.00016 0.00016 2.05766 A4 2.12396 0.00009 0.00000 -0.00035 -0.00035 2.12360 A5 2.11801 -0.00005 0.00000 -0.00006 -0.00006 2.11796 A6 2.04116 -0.00004 0.00000 0.00042 0.00042 2.04157 A7 2.06046 -0.00004 0.00000 0.00068 0.00068 2.06114 A8 2.10232 -0.00051 0.00000 0.00100 0.00100 2.10332 A9 2.11328 0.00058 0.00000 -0.00125 -0.00125 2.11204 A10 2.05214 0.00003 0.00000 -0.00006 -0.00006 2.05207 A11 2.12241 0.00018 0.00000 -0.00069 -0.00069 2.12172 A12 2.10158 -0.00018 0.00000 0.00094 0.00094 2.10252 A13 2.12250 0.00005 0.00000 -0.00029 -0.00029 2.12221 A14 2.04257 -0.00002 0.00000 0.00026 0.00026 2.04283 A15 2.11812 -0.00003 0.00000 0.00002 0.00002 2.11814 A16 2.10849 -0.00006 0.00000 0.00015 0.00015 2.10864 A17 2.05360 0.00003 0.00000 0.00004 0.00004 2.05364 A18 2.12108 0.00002 0.00000 -0.00019 -0.00019 2.12089 A19 2.16586 -0.00030 0.00000 -0.00236 -0.00238 2.16349 A20 1.70084 0.00184 0.00000 0.00480 0.00481 1.70564 A21 2.13252 -0.00006 0.00000 0.00091 0.00089 2.13341 A22 1.97830 0.00026 0.00000 0.00020 0.00019 1.97849 A23 1.74294 -0.00116 0.00000 0.00194 0.00193 1.74487 A24 2.11780 -0.00013 0.00000 -0.00029 -0.00030 2.11750 A25 2.14308 -0.00015 0.00000 -0.00020 -0.00020 2.14289 A26 1.96339 0.00004 0.00000 -0.00052 -0.00052 1.96288 A27 1.99120 0.00064 0.00000 -0.00508 -0.00507 1.98612 A28 2.12082 0.00102 0.00000 -0.00260 -0.00260 2.11822 A29 2.27685 -0.00013 0.00000 -0.00031 -0.00031 2.27654 D1 -0.02405 0.00010 0.00000 0.00055 0.00055 -0.02349 D2 3.12953 0.00000 0.00000 -0.00013 -0.00013 3.12940 D3 3.12521 0.00009 0.00000 0.00059 0.00059 3.12580 D4 -0.00440 -0.00001 0.00000 -0.00009 -0.00009 -0.00449 D5 -0.00278 0.00008 0.00000 0.00090 0.00090 -0.00189 D6 -3.13902 -0.00003 0.00000 0.00076 0.00076 -3.13826 D7 3.13145 0.00009 0.00000 0.00086 0.00086 3.13231 D8 -0.00479 -0.00002 0.00000 0.00072 0.00072 -0.00406 D9 0.03767 -0.00026 0.00000 -0.00262 -0.00262 0.03505 D10 3.05267 0.00006 0.00000 0.00117 0.00117 3.05385 D11 -3.11540 -0.00016 0.00000 -0.00197 -0.00197 -3.11737 D12 -0.10040 0.00015 0.00000 0.00182 0.00182 -0.09858 D13 -0.02483 0.00024 0.00000 0.00321 0.00321 -0.02162 D14 2.98980 0.00051 0.00000 0.00498 0.00498 2.99477 D15 -3.03900 0.00000 0.00000 -0.00078 -0.00077 -3.03977 D16 -0.02437 0.00027 0.00000 0.00099 0.00099 -0.02338 D17 2.89239 -0.00027 0.00000 -0.00286 -0.00285 2.88953 D18 -1.97999 0.00086 0.00000 0.00355 0.00354 -1.97645 D19 -0.11870 0.00070 0.00000 0.00956 0.00956 -0.10914 D20 -0.37967 0.00001 0.00000 0.00119 0.00120 -0.37847 D21 1.03114 0.00113 0.00000 0.00760 0.00759 1.03873 D22 2.89243 0.00097 0.00000 0.01361 0.01361 2.90604 D23 -0.00036 -0.00007 0.00000 -0.00193 -0.00193 -0.00229 D24 -3.14038 0.00001 0.00000 -0.00213 -0.00213 3.14068 D25 -3.01657 -0.00036 0.00000 -0.00355 -0.00355 -3.02012 D26 0.12659 -0.00029 0.00000 -0.00375 -0.00375 0.12285 D27 -3.05566 -0.00049 0.00000 -0.00523 -0.00523 -3.06089 D28 0.47527 0.00025 0.00000 -0.00191 -0.00191 0.47335 D29 -0.04458 -0.00020 0.00000 -0.00349 -0.00349 -0.04807 D30 -2.79684 0.00055 0.00000 -0.00017 -0.00017 -2.79701 D31 0.01488 -0.00010 0.00000 -0.00016 -0.00016 0.01472 D32 -3.13228 0.00001 0.00000 -0.00001 -0.00001 -3.13230 D33 -3.12835 -0.00018 0.00000 0.00005 0.00005 -3.12830 D34 0.00767 -0.00006 0.00000 0.00019 0.00019 0.00786 D35 -0.69514 0.00015 0.00000 -0.00280 -0.00280 -0.69794 D36 -2.86999 -0.00002 0.00000 -0.00574 -0.00574 -2.87573 D37 2.34511 0.00011 0.00000 -0.00065 -0.00065 2.34446 D38 1.78047 -0.00007 0.00000 0.00070 0.00070 1.78117 Item Value Threshold Converged? Maximum Force 0.001843 0.000450 NO RMS Force 0.000439 0.000300 NO Maximum Displacement 0.022161 0.001800 NO RMS Displacement 0.006206 0.001200 NO Predicted change in Energy=-2.320044D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.590974 -1.239682 -0.005677 2 6 0 -2.461285 -0.247881 -0.307902 3 6 0 -3.617372 -0.478594 -1.168273 4 6 0 -3.843483 -1.831694 -1.667932 5 6 0 -2.877403 -2.860937 -1.293365 6 6 0 -1.806748 -2.578904 -0.513773 7 1 0 -5.283727 0.491960 -2.163370 8 1 0 -0.720275 -1.068174 0.623437 9 1 0 -2.322909 0.764098 0.073730 10 6 0 -4.537938 0.512911 -1.376051 11 6 0 -4.995034 -2.167874 -2.338895 12 1 0 -3.054947 -3.867736 -1.670227 13 1 0 -1.081759 -3.346281 -0.241985 14 1 0 -5.191923 -3.188247 -2.642832 15 8 0 -6.156759 -0.395946 -0.398920 16 16 0 -6.413104 -1.819850 -0.525082 17 8 0 -6.142359 -2.891669 0.375546 18 1 0 -5.576862 -1.448211 -2.902839 19 1 0 -4.502282 1.455398 -0.843177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353680 0.000000 3 C 2.457067 1.459454 0.000000 4 C 2.861358 2.503721 1.460022 0.000000 5 C 2.437521 2.823535 2.497751 1.460463 0.000000 6 C 1.448530 2.429911 2.849216 2.457376 1.354108 7 H 4.614179 3.457789 2.170007 2.778332 4.217727 8 H 1.087803 2.138080 3.457022 3.948134 3.397253 9 H 2.134753 1.090363 2.182312 3.476157 3.913731 10 C 3.692439 2.456061 1.368830 2.462648 3.761258 11 C 4.230020 3.772425 2.474262 1.374509 2.461265 12 H 3.438112 3.913018 3.471968 2.183405 1.089582 13 H 2.180115 3.392273 3.938397 3.457516 2.136655 14 H 4.870147 4.642632 3.463489 2.146848 2.699110 15 O 4.659713 3.699559 2.654660 3.003832 4.198855 16 S 4.884600 4.258536 3.166825 2.812329 3.765010 17 O 4.856903 4.583342 3.818621 3.253333 3.666899 18 H 4.931971 4.228630 2.790784 2.162558 3.445763 19 H 4.054698 2.711706 2.151529 3.452421 4.633966 6 7 8 9 10 6 C 0.000000 7 H 4.923491 0.000000 8 H 2.180821 5.570045 0.000000 9 H 3.433256 3.720902 2.495563 0.000000 10 C 4.214528 1.084671 4.590461 2.659194 0.000000 11 C 3.696644 2.681207 5.315854 4.643002 2.884894 12 H 2.134589 4.921137 4.306870 5.003113 4.634206 13 H 1.090113 6.006692 2.463615 4.305270 5.303267 14 H 4.045195 3.712443 5.929491 5.588558 3.966232 15 O 4.868377 2.159594 5.572473 4.033299 2.097948 16 S 4.668490 3.050237 5.855972 4.874941 3.111618 17 O 4.436917 4.316513 5.725869 5.295651 4.151315 18 H 4.604331 2.096904 6.013775 4.933810 2.693779 19 H 4.863127 1.811567 4.777337 2.463387 1.083285 11 12 13 14 15 11 C 0.000000 12 H 2.664691 0.000000 13 H 4.593407 2.491036 0.000000 14 H 1.082730 2.444245 4.762614 0.000000 15 O 2.872775 4.826052 5.872370 3.709851 0.000000 16 S 2.328510 4.096634 5.552780 2.801546 1.452285 17 O 3.034538 3.830144 5.118368 3.178348 2.613166 18 H 1.083731 3.705872 5.557766 1.800973 2.777256 19 H 3.950705 5.578040 5.926004 5.027703 2.522327 16 17 18 19 16 S 0.000000 17 O 1.425913 0.000000 18 H 2.547772 3.626453 0.000000 19 H 3.805217 4.803345 3.718585 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.776725 0.154388 -0.768617 2 6 0 -1.931105 1.176424 -0.498765 3 6 0 -0.760033 0.997430 0.353618 4 6 0 -0.491218 -0.337088 0.881315 5 6 0 -1.432291 -1.400839 0.541068 6 6 0 -2.518537 -1.166351 -0.232684 7 1 0 0.889194 2.036054 1.307683 8 1 0 -3.658447 0.287380 -1.391670 9 1 0 -2.101517 2.175168 -0.901708 10 6 0 0.134829 2.018378 0.528497 11 6 0 0.676241 -0.625965 1.546797 12 1 0 -1.222922 -2.393438 0.938687 13 1 0 -3.224800 -1.959413 -0.478834 14 1 0 0.904553 -1.633276 1.871607 15 8 0 1.767809 1.132106 -0.445815 16 16 0 2.064861 -0.280935 -0.290225 17 8 0 1.814436 -1.380231 -1.163188 18 1 0 1.243819 0.122203 2.087697 19 1 0 0.067419 2.947016 -0.025213 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6572938 0.8107289 0.6893877 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0768496117 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs Year 3\Transition States\Exercise 3\DA ENDO TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001780 0.000996 0.001146 Ang= -0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540719252325E-02 A.U. after 15 cycles NFock= 14 Conv=0.27D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003511 0.000002197 -0.000000384 2 6 -0.000001235 -0.000009434 -0.000005463 3 6 0.000038808 0.000082978 -0.000025510 4 6 -0.000154954 -0.000023062 0.000023708 5 6 0.000007498 -0.000015497 0.000016302 6 6 -0.000004638 -0.000001983 -0.000006209 7 1 0.000032156 0.000010618 -0.000000449 8 1 -0.000000086 0.000000927 -0.000000561 9 1 0.000001101 -0.000000641 0.000000455 10 6 -0.000158468 -0.000037732 0.000053325 11 6 0.000016792 0.000073764 0.000103144 12 1 0.000000667 0.000001853 -0.000001949 13 1 -0.000000325 0.000000060 -0.000000375 14 1 -0.000069282 0.000050146 0.000106027 15 8 0.000090243 -0.000068697 -0.000112654 16 16 0.000198046 -0.000033525 -0.000205873 17 8 -0.000002323 0.000030016 -0.000050573 18 1 -0.000039468 -0.000044161 0.000086165 19 1 0.000048978 -0.000017826 0.000020873 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205873 RMS 0.000062995 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 0.000872094 RMS 0.000192769 Search for a saddle point. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.08388 0.00201 0.00806 0.00868 0.01111 Eigenvalues --- 0.01351 0.01681 0.01900 0.02218 0.02279 Eigenvalues --- 0.02433 0.02716 0.02860 0.03038 0.03217 Eigenvalues --- 0.03650 0.06299 0.07853 0.07946 0.08548 Eigenvalues --- 0.09560 0.10294 0.10803 0.10944 0.11158 Eigenvalues --- 0.11260 0.13787 0.14839 0.15020 0.16496 Eigenvalues --- 0.19321 0.22454 0.24710 0.26265 0.26371 Eigenvalues --- 0.26806 0.27161 0.27494 0.28007 0.28069 Eigenvalues --- 0.29675 0.40575 0.41533 0.43196 0.46033 Eigenvalues --- 0.49320 0.58367 0.63821 0.66520 0.70548 Eigenvalues --- 0.83031 Eigenvectors required to have negative eigenvalues: R15 D20 D28 D17 R19 1 -0.67206 -0.24989 0.24812 -0.24157 0.20234 D30 A27 R14 R9 A23 1 0.18965 -0.17029 -0.15554 0.15507 0.14701 RFO step: Lambda0=4.924866469D-06 Lambda=-7.20951822D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00275652 RMS(Int)= 0.00000269 Iteration 2 RMS(Cart)= 0.00000472 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55808 0.00001 0.00000 -0.00018 -0.00018 2.55790 R2 2.73732 0.00004 0.00000 0.00020 0.00020 2.73752 R3 2.05565 0.00000 0.00000 0.00003 0.00003 2.05568 R4 2.75797 -0.00003 0.00000 0.00035 0.00035 2.75832 R5 2.06049 0.00000 0.00000 0.00001 0.00001 2.06050 R6 2.75904 -0.00015 0.00000 0.00057 0.00057 2.75961 R7 2.58671 -0.00018 0.00000 -0.00074 -0.00074 2.58598 R8 2.75988 0.00000 0.00000 0.00022 0.00022 2.76009 R9 2.59745 -0.00009 0.00000 -0.00039 -0.00039 2.59705 R10 2.55889 0.00001 0.00000 -0.00015 -0.00015 2.55874 R11 2.05901 0.00000 0.00000 0.00003 0.00003 2.05905 R12 2.06001 0.00000 0.00000 0.00000 0.00000 2.06002 R13 2.04973 -0.00002 0.00000 -0.00022 -0.00022 2.04951 R14 4.08104 -0.00007 0.00000 0.00044 0.00044 4.08148 R15 3.96455 -0.00029 0.00000 0.00836 0.00836 3.97291 R16 2.04711 0.00000 0.00000 -0.00005 -0.00005 2.04706 R17 2.04606 -0.00006 0.00000 -0.00005 -0.00005 2.04602 R18 2.04795 -0.00005 0.00000 0.00001 0.00001 2.04796 R19 2.74442 -0.00001 0.00000 -0.00084 -0.00084 2.74358 R20 2.69459 -0.00005 0.00000 -0.00005 -0.00005 2.69454 A1 2.09821 0.00000 0.00000 0.00006 0.00006 2.09827 A2 2.12729 0.00000 0.00000 0.00003 0.00003 2.12732 A3 2.05766 0.00000 0.00000 -0.00009 -0.00009 2.05757 A4 2.12360 -0.00005 0.00000 0.00013 0.00013 2.12374 A5 2.11796 0.00003 0.00000 0.00001 0.00001 2.11797 A6 2.04157 0.00003 0.00000 -0.00015 -0.00015 2.04142 A7 2.06114 0.00006 0.00000 -0.00022 -0.00022 2.06092 A8 2.10332 0.00034 0.00000 -0.00003 -0.00003 2.10329 A9 2.11204 -0.00041 0.00000 0.00026 0.00026 2.11230 A10 2.05207 0.00004 0.00000 -0.00005 -0.00005 2.05203 A11 2.12172 -0.00020 0.00000 0.00034 0.00034 2.12206 A12 2.10252 0.00015 0.00000 -0.00025 -0.00025 2.10226 A13 2.12221 -0.00005 0.00000 0.00011 0.00011 2.12232 A14 2.04283 0.00002 0.00000 -0.00010 -0.00010 2.04273 A15 2.11814 0.00003 0.00000 0.00000 0.00000 2.11814 A16 2.10864 0.00000 0.00000 -0.00001 -0.00001 2.10863 A17 2.05364 0.00000 0.00000 -0.00005 -0.00005 2.05359 A18 2.12089 0.00000 0.00000 0.00006 0.00006 2.12095 A19 2.16349 0.00010 0.00000 0.00062 0.00062 2.16411 A20 1.70564 -0.00087 0.00000 -0.00157 -0.00157 1.70407 A21 2.13341 0.00000 0.00000 -0.00029 -0.00029 2.13312 A22 1.97849 -0.00008 0.00000 -0.00007 -0.00008 1.97841 A23 1.74487 0.00070 0.00000 0.00330 0.00330 1.74817 A24 2.11750 0.00004 0.00000 0.00037 0.00037 2.11787 A25 2.14289 0.00005 0.00000 0.00031 0.00031 2.14320 A26 1.96288 -0.00003 0.00000 0.00003 0.00003 1.96290 A27 1.98612 -0.00039 0.00000 0.00022 0.00022 1.98635 A28 2.11822 -0.00054 0.00000 -0.00011 -0.00011 2.11810 A29 2.27654 0.00004 0.00000 0.00058 0.00058 2.27711 D1 -0.02349 -0.00005 0.00000 -0.00003 -0.00003 -0.02352 D2 3.12940 -0.00001 0.00000 -0.00013 -0.00013 3.12927 D3 3.12580 -0.00004 0.00000 -0.00001 -0.00001 3.12580 D4 -0.00449 0.00000 0.00000 -0.00011 -0.00011 -0.00460 D5 -0.00189 -0.00003 0.00000 0.00044 0.00044 -0.00145 D6 -3.13826 0.00002 0.00000 0.00053 0.00053 -3.13772 D7 3.13231 -0.00004 0.00000 0.00041 0.00041 3.13272 D8 -0.00406 0.00001 0.00000 0.00051 0.00051 -0.00355 D9 0.03505 0.00012 0.00000 -0.00092 -0.00092 0.03413 D10 3.05385 -0.00004 0.00000 -0.00079 -0.00079 3.05306 D11 -3.11737 0.00008 0.00000 -0.00083 -0.00083 -3.11820 D12 -0.09858 -0.00008 0.00000 -0.00069 -0.00069 -0.09927 D13 -0.02162 -0.00010 0.00000 0.00144 0.00144 -0.02018 D14 2.99477 -0.00023 0.00000 0.00175 0.00175 2.99652 D15 -3.03977 0.00000 0.00000 0.00133 0.00133 -3.03845 D16 -0.02338 -0.00013 0.00000 0.00164 0.00164 -0.02174 D17 2.88953 -0.00002 0.00000 0.00257 0.00257 2.89210 D18 -1.97645 -0.00047 0.00000 -0.00263 -0.00263 -1.97908 D19 -0.10914 -0.00022 0.00000 0.00023 0.00023 -0.10891 D20 -0.37847 -0.00014 0.00000 0.00267 0.00267 -0.37580 D21 1.03873 -0.00059 0.00000 -0.00253 -0.00253 1.03620 D22 2.90604 -0.00035 0.00000 0.00033 0.00033 2.90637 D23 -0.00229 0.00002 0.00000 -0.00109 -0.00109 -0.00337 D24 3.14068 -0.00001 0.00000 -0.00115 -0.00115 3.13953 D25 -3.02012 0.00018 0.00000 -0.00144 -0.00144 -3.02156 D26 0.12285 0.00014 0.00000 -0.00150 -0.00150 0.12135 D27 -3.06089 0.00018 0.00000 0.00025 0.00025 -3.06063 D28 0.47335 0.00000 0.00000 -0.00198 -0.00198 0.47137 D29 -0.04807 0.00003 0.00000 0.00059 0.00059 -0.04748 D30 -2.79701 -0.00015 0.00000 -0.00165 -0.00165 -2.79866 D31 0.01472 0.00005 0.00000 0.00015 0.00015 0.01487 D32 -3.13230 -0.00001 0.00000 0.00005 0.00005 -3.13225 D33 -3.12830 0.00009 0.00000 0.00021 0.00021 -3.12809 D34 0.00786 0.00003 0.00000 0.00011 0.00011 0.00797 D35 -0.69794 -0.00007 0.00000 -0.00052 -0.00052 -0.69847 D36 -2.87573 0.00000 0.00000 -0.00068 -0.00068 -2.87641 D37 2.34446 -0.00005 0.00000 0.00080 0.00080 2.34526 D38 1.78117 0.00002 0.00000 0.00131 0.00131 1.78248 Item Value Threshold Converged? Maximum Force 0.000872 0.000450 NO RMS Force 0.000193 0.000300 YES Maximum Displacement 0.010275 0.001800 NO RMS Displacement 0.002759 0.001200 NO Predicted change in Energy=-1.142247D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.590118 -1.238971 -0.006468 2 6 0 -2.459662 -0.246789 -0.309214 3 6 0 -3.616861 -0.477316 -1.168457 4 6 0 -3.843948 -1.830901 -1.667232 5 6 0 -2.878761 -2.860683 -1.291398 6 6 0 -1.807544 -2.578754 -0.512679 7 1 0 -5.284936 0.492989 -2.160682 8 1 0 -0.718728 -1.067534 0.621732 9 1 0 -2.320077 0.765524 0.071108 10 6 0 -4.536749 0.514367 -1.375816 11 6 0 -4.995024 -2.166951 -2.338646 12 1 0 -3.057648 -3.867863 -1.666656 13 1 0 -1.083284 -3.346515 -0.240031 14 1 0 -5.192789 -3.187400 -2.641675 15 8 0 -6.158211 -0.399854 -0.398558 16 16 0 -6.413089 -1.823298 -0.527728 17 8 0 -6.142955 -2.897106 0.370669 18 1 0 -5.577145 -1.447337 -2.902356 19 1 0 -4.499615 1.457077 -0.843498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353583 0.000000 3 C 2.457239 1.459640 0.000000 4 C 2.861515 2.503971 1.460322 0.000000 5 C 2.437540 2.823610 2.498069 1.460578 0.000000 6 C 1.448635 2.429961 2.849511 2.457481 1.354029 7 H 4.614326 3.457944 2.169902 2.778562 4.218110 8 H 1.087817 2.138021 3.457211 3.948302 3.397233 9 H 2.134680 1.090370 2.182389 3.476411 3.913813 10 C 3.692146 2.455869 1.368440 2.462759 3.761252 11 C 4.230081 3.772754 2.474580 1.374301 2.461008 12 H 3.438160 3.913107 3.472281 2.183456 1.089601 13 H 2.180178 3.392271 3.938692 3.457637 2.136620 14 H 4.870311 4.643010 3.463882 2.146858 2.699022 15 O 4.661044 3.702793 2.656540 3.002207 4.196145 16 S 4.886123 4.261773 3.168768 2.810518 3.761759 17 O 4.860038 4.588362 3.821707 3.251964 3.663161 18 H 4.932136 4.228995 2.791068 2.162551 3.445868 19 H 4.053945 2.711094 2.150983 3.452425 4.633664 6 7 8 9 10 6 C 0.000000 7 H 4.923796 0.000000 8 H 2.180870 5.570217 0.000000 9 H 3.433320 3.720961 2.495518 0.000000 10 C 4.214375 1.084552 4.590196 2.659005 0.000000 11 C 3.696453 2.681604 5.315945 4.643454 2.885572 12 H 2.134531 4.921575 4.306867 5.003210 4.634249 13 H 1.090114 6.007043 2.463593 4.305268 5.303097 14 H 4.045115 3.712830 5.929661 5.589032 3.966845 15 O 4.867127 2.159829 5.574475 4.038560 2.102373 16 S 4.667117 3.050320 5.858172 4.879892 3.115217 17 O 4.435925 4.317022 5.729974 5.302734 4.155509 18 H 4.604405 2.097697 6.013956 4.934241 2.694630 19 H 4.862573 1.811400 4.776575 2.462750 1.083257 11 12 13 14 15 11 C 0.000000 12 H 2.664226 0.000000 13 H 4.593176 2.491019 0.000000 14 H 1.082706 2.443874 4.762484 0.000000 15 O 2.870467 4.821685 5.870505 3.705944 0.000000 16 S 2.325603 4.091013 5.550656 2.796190 1.451840 17 O 3.031709 3.822589 5.116170 3.171956 2.613084 18 H 1.083734 3.705909 5.557845 1.800972 2.775584 19 H 3.951516 5.577800 5.925368 5.028429 2.529250 16 17 18 19 16 S 0.000000 17 O 1.425887 0.000000 18 H 2.545390 3.624178 0.000000 19 H 3.810768 4.809748 3.719623 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.778588 0.149172 -0.766690 2 6 0 -1.935726 1.173705 -0.498174 3 6 0 -0.762556 0.998432 0.352414 4 6 0 -0.489524 -0.335349 0.880639 5 6 0 -1.427678 -1.402059 0.541103 6 6 0 -2.515539 -1.170923 -0.231248 7 1 0 0.886845 2.041456 1.301126 8 1 0 -3.661728 0.279460 -1.388329 9 1 0 -2.109770 2.171926 -0.900879 10 6 0 0.129566 2.021645 0.524988 11 6 0 0.678566 -0.620804 1.546060 12 1 0 -1.214563 -2.394109 0.938154 13 1 0 -3.219559 -1.966170 -0.476780 14 1 0 0.910133 -1.627305 1.870998 15 8 0 1.766517 1.132399 -0.449489 16 16 0 2.065252 -0.279326 -0.289402 17 8 0 1.817228 -1.382123 -1.158584 18 1 0 1.245233 0.129180 2.085403 19 1 0 0.058289 2.949661 -0.029223 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6576211 0.8108855 0.6889566 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0720997660 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs Year 3\Transition States\Exercise 3\DA ENDO TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000932 -0.000139 -0.000802 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) = -0.540822199383E-02 A.U. after 14 cycles NFock= 13 Conv=0.36D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005617 -0.000014092 -0.000002432 2 6 -0.000013999 0.000005288 -0.000011967 3 6 0.000055144 -0.000045911 -0.000023904 4 6 0.000031370 0.000006891 0.000041754 5 6 -0.000011561 0.000002716 -0.000006522 6 6 0.000004290 0.000008475 0.000011738 7 1 0.000004832 0.000001370 -0.000009143 8 1 -0.000001240 -0.000000789 0.000001364 9 1 -0.000000144 0.000000057 -0.000000721 10 6 -0.000061652 0.000031113 0.000002574 11 6 -0.000036433 0.000009818 -0.000001663 12 1 0.000003989 0.000001681 -0.000007083 13 1 0.000000905 0.000000677 -0.000001291 14 1 0.000000019 -0.000003202 0.000007654 15 8 0.000010847 0.000052207 -0.000019677 16 16 -0.000011118 -0.000054445 0.000003900 17 8 0.000000995 -0.000001952 0.000002375 18 1 0.000009551 -0.000000006 -0.000009716 19 1 0.000008586 0.000000103 0.000022761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061652 RMS 0.000020126 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 0.000056514 RMS 0.000011072 Search for a saddle point. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.07956 0.00453 0.00789 0.00869 0.01107 Eigenvalues --- 0.01391 0.01682 0.01902 0.02236 0.02279 Eigenvalues --- 0.02464 0.02704 0.02803 0.03039 0.03199 Eigenvalues --- 0.03640 0.06271 0.07854 0.07920 0.08545 Eigenvalues --- 0.09558 0.10293 0.10802 0.10944 0.11158 Eigenvalues --- 0.11260 0.13786 0.14839 0.15017 0.16496 Eigenvalues --- 0.19321 0.22328 0.24650 0.26265 0.26370 Eigenvalues --- 0.26803 0.27158 0.27494 0.28002 0.28068 Eigenvalues --- 0.29647 0.40570 0.41539 0.43178 0.46023 Eigenvalues --- 0.49359 0.58446 0.63821 0.66517 0.70549 Eigenvalues --- 0.83174 Eigenvectors required to have negative eigenvalues: R15 D28 D20 D17 R19 1 -0.65855 0.26136 -0.23749 -0.23500 0.20047 D30 A27 R9 R14 D29 1 0.19940 -0.17859 0.15514 -0.15370 -0.15270 RFO step: Lambda0=1.879218799D-08 Lambda=-1.79625960D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00072400 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55790 0.00001 0.00000 0.00001 0.00001 2.55791 R2 2.73752 -0.00001 0.00000 -0.00003 -0.00003 2.73750 R3 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R4 2.75832 -0.00001 0.00000 0.00001 0.00001 2.75833 R5 2.06050 0.00000 0.00000 0.00000 0.00000 2.06051 R6 2.75961 -0.00003 0.00000 -0.00006 -0.00006 2.75955 R7 2.58598 0.00005 0.00000 0.00010 0.00010 2.58608 R8 2.76009 -0.00001 0.00000 -0.00001 -0.00001 2.76008 R9 2.59705 0.00002 0.00000 0.00005 0.00005 2.59710 R10 2.55874 0.00001 0.00000 0.00001 0.00001 2.55875 R11 2.05905 0.00000 0.00000 0.00000 0.00000 2.05904 R12 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R13 2.04951 0.00000 0.00000 -0.00003 -0.00003 2.04948 R14 4.08148 0.00000 0.00000 0.00006 0.00006 4.08155 R15 3.97291 0.00000 0.00000 -0.00008 -0.00008 3.97283 R16 2.04706 0.00001 0.00000 0.00005 0.00005 2.04711 R17 2.04602 0.00000 0.00000 0.00001 0.00001 2.04603 R18 2.04796 0.00000 0.00000 -0.00001 -0.00001 2.04795 R19 2.74358 0.00006 0.00000 0.00004 0.00004 2.74362 R20 2.69454 0.00000 0.00000 0.00000 0.00000 2.69453 A1 2.09827 0.00000 0.00000 -0.00001 -0.00001 2.09826 A2 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A3 2.05757 0.00000 0.00000 0.00001 0.00001 2.05758 A4 2.12374 0.00000 0.00000 0.00004 0.00004 2.12378 A5 2.11797 0.00000 0.00000 -0.00003 -0.00003 2.11794 A6 2.04142 0.00000 0.00000 -0.00001 -0.00001 2.04141 A7 2.06092 0.00000 0.00000 -0.00005 -0.00005 2.06086 A8 2.10329 0.00000 0.00000 -0.00020 -0.00020 2.10309 A9 2.11230 -0.00001 0.00000 0.00020 0.00020 2.11250 A10 2.05203 0.00001 0.00000 0.00003 0.00003 2.05206 A11 2.12206 -0.00002 0.00000 0.00003 0.00003 2.12209 A12 2.10226 0.00001 0.00000 -0.00005 -0.00005 2.10221 A13 2.12232 0.00000 0.00000 0.00001 0.00001 2.12233 A14 2.04273 0.00000 0.00000 -0.00001 -0.00001 2.04271 A15 2.11814 0.00000 0.00000 0.00000 0.00000 2.11814 A16 2.10863 0.00000 0.00000 -0.00003 -0.00003 2.10861 A17 2.05359 0.00000 0.00000 0.00001 0.00001 2.05361 A18 2.12095 0.00000 0.00000 0.00001 0.00001 2.12096 A19 2.16411 0.00000 0.00000 0.00008 0.00008 2.16419 A20 1.70407 0.00000 0.00000 0.00033 0.00033 1.70441 A21 2.13312 -0.00001 0.00000 -0.00025 -0.00025 2.13286 A22 1.97841 0.00001 0.00000 0.00025 0.00025 1.97866 A23 1.74817 0.00000 0.00000 -0.00096 -0.00096 1.74721 A24 2.11787 0.00000 0.00000 -0.00007 -0.00007 2.11780 A25 2.14320 0.00000 0.00000 -0.00007 -0.00007 2.14312 A26 1.96290 0.00000 0.00000 0.00013 0.00013 1.96304 A27 1.98635 0.00001 0.00000 0.00116 0.00116 1.98751 A28 2.11810 0.00001 0.00000 0.00043 0.00043 2.11853 A29 2.27711 0.00000 0.00000 -0.00005 -0.00005 2.27706 D1 -0.02352 0.00000 0.00000 0.00020 0.00020 -0.02332 D2 3.12927 0.00000 0.00000 0.00025 0.00025 3.12952 D3 3.12580 0.00000 0.00000 0.00012 0.00012 3.12592 D4 -0.00460 0.00000 0.00000 0.00017 0.00017 -0.00443 D5 -0.00145 0.00000 0.00000 -0.00026 -0.00026 -0.00172 D6 -3.13772 0.00000 0.00000 -0.00045 -0.00045 -3.13817 D7 3.13272 0.00000 0.00000 -0.00019 -0.00019 3.13253 D8 -0.00355 0.00000 0.00000 -0.00038 -0.00038 -0.00393 D9 0.03413 0.00000 0.00000 0.00034 0.00034 0.03447 D10 3.05306 -0.00001 0.00000 -0.00016 -0.00016 3.05290 D11 -3.11820 0.00000 0.00000 0.00030 0.00030 -3.11790 D12 -0.09927 -0.00001 0.00000 -0.00020 -0.00020 -0.09947 D13 -0.02018 0.00000 0.00000 -0.00080 -0.00080 -0.02098 D14 2.99652 0.00000 0.00000 -0.00072 -0.00072 2.99581 D15 -3.03845 0.00000 0.00000 -0.00027 -0.00027 -3.03871 D16 -0.02174 0.00000 0.00000 -0.00018 -0.00018 -0.02193 D17 2.89210 -0.00001 0.00000 -0.00035 -0.00035 2.89175 D18 -1.97908 -0.00001 0.00000 -0.00005 -0.00005 -1.97913 D19 -0.10891 0.00000 0.00000 -0.00108 -0.00108 -0.10999 D20 -0.37580 -0.00002 0.00000 -0.00089 -0.00089 -0.37669 D21 1.03620 -0.00001 0.00000 -0.00058 -0.00058 1.03562 D22 2.90637 -0.00001 0.00000 -0.00162 -0.00162 2.90476 D23 -0.00337 0.00000 0.00000 0.00076 0.00076 -0.00261 D24 3.13953 0.00000 0.00000 0.00099 0.00099 3.14053 D25 -3.02156 0.00000 0.00000 0.00068 0.00068 -3.02088 D26 0.12135 0.00001 0.00000 0.00090 0.00090 0.12225 D27 -3.06063 0.00001 0.00000 0.00042 0.00042 -3.06021 D28 0.47137 0.00001 0.00000 0.00042 0.00042 0.47179 D29 -0.04748 0.00001 0.00000 0.00051 0.00051 -0.04697 D30 -2.79866 0.00001 0.00000 0.00051 0.00051 -2.79815 D31 0.01487 0.00000 0.00000 -0.00024 -0.00024 0.01464 D32 -3.13225 0.00000 0.00000 -0.00004 -0.00004 -3.13229 D33 -3.12809 0.00000 0.00000 -0.00047 -0.00047 -3.12856 D34 0.00797 0.00000 0.00000 -0.00028 -0.00028 0.00769 D35 -0.69847 0.00000 0.00000 0.00171 0.00171 -0.69675 D36 -2.87641 0.00001 0.00000 0.00216 0.00216 -2.87426 D37 2.34526 0.00000 0.00000 -0.00099 -0.00099 2.34427 D38 1.78248 0.00000 0.00000 -0.00144 -0.00144 1.78104 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002674 0.001800 NO RMS Displacement 0.000724 0.001200 YES Predicted change in Energy=-8.041662D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.590367 -1.239136 -0.006220 2 6 0 -2.459860 -0.246956 -0.309146 3 6 0 -3.616783 -0.477384 -1.168793 4 6 0 -3.843871 -1.830991 -1.667413 5 6 0 -2.878450 -2.860663 -1.291899 6 6 0 -1.807446 -2.578801 -0.512853 7 1 0 -5.284429 0.493627 -2.161226 8 1 0 -0.719252 -1.067758 0.622376 9 1 0 -2.320393 0.765325 0.071312 10 6 0 -4.536608 0.514459 -1.376020 11 6 0 -4.995110 -2.167235 -2.338504 12 1 0 -3.056865 -3.867664 -1.667855 13 1 0 -1.083028 -3.346485 -0.240412 14 1 0 -5.192949 -3.187820 -2.641040 15 8 0 -6.158741 -0.399504 -0.399723 16 16 0 -6.413306 -1.823163 -0.527362 17 8 0 -6.142582 -2.895942 0.372085 18 1 0 -5.577208 -1.447756 -2.902400 19 1 0 -4.499896 1.456534 -0.842492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353589 0.000000 3 C 2.457276 1.459645 0.000000 4 C 2.861491 2.503905 1.460288 0.000000 5 C 2.437515 2.823559 2.498061 1.460572 0.000000 6 C 1.448621 2.429947 2.849546 2.457489 1.354034 7 H 4.614392 3.457868 2.169983 2.779012 4.218498 8 H 1.087816 2.138028 3.457241 3.948278 3.397219 9 H 2.134669 1.090372 2.182388 3.476350 3.913766 10 C 3.692124 2.455780 1.368493 2.462911 3.761384 11 C 4.230034 3.772699 2.474592 1.374327 2.460990 12 H 3.438140 3.913060 3.472257 2.183441 1.089599 13 H 2.180174 3.392266 3.938724 3.457644 2.136630 14 H 4.870138 4.642864 3.463852 2.146846 2.698910 15 O 4.661530 3.703133 2.656893 3.002469 4.196855 16 S 4.886043 4.261665 3.169084 2.811010 3.762464 17 O 4.859092 4.587335 3.821438 3.252344 3.663965 18 H 4.932169 4.229037 2.791108 2.162527 3.445768 19 H 4.053560 2.710735 2.150907 3.452345 4.633491 6 7 8 9 10 6 C 0.000000 7 H 4.924058 0.000000 8 H 2.180863 5.570206 0.000000 9 H 3.433299 3.720693 2.495499 0.000000 10 C 4.214455 1.084536 4.590120 2.658818 0.000000 11 C 3.696429 2.682410 5.315884 4.643408 2.885842 12 H 2.134537 4.922024 4.306863 5.003168 4.634416 13 H 1.090112 6.007308 2.463602 4.305255 5.303179 14 H 4.044961 3.713710 5.929461 5.588899 3.967106 15 O 4.867843 2.159861 5.574880 4.038764 2.102332 16 S 4.667456 3.051457 5.857883 4.879613 3.115557 17 O 4.435887 4.317785 5.728648 5.301365 4.155221 18 H 4.604379 2.098578 6.013999 4.934323 2.694990 19 H 4.862291 1.811558 4.776102 2.462324 1.083285 11 12 13 14 15 11 C 0.000000 12 H 2.664211 0.000000 13 H 4.593147 2.491035 0.000000 14 H 1.082710 2.443794 4.762314 0.000000 15 O 2.870154 4.822647 5.871366 3.705531 0.000000 16 S 2.325920 4.092238 5.551100 2.796282 1.451861 17 O 3.032325 3.824558 5.116368 3.172682 2.613073 18 H 1.083729 3.705697 5.557788 1.801052 2.774961 19 H 3.951581 5.577692 5.925072 5.028431 2.528376 16 17 18 19 16 S 0.000000 17 O 1.425886 0.000000 18 H 2.545741 3.624796 0.000000 19 H 3.810100 4.808083 3.720044 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.778245 0.149595 -0.767234 2 6 0 -1.935176 1.173925 -0.498560 3 6 0 -0.762423 0.998520 0.352585 4 6 0 -0.489825 -0.335302 0.880838 5 6 0 -1.428474 -1.401677 0.541641 6 6 0 -2.515973 -1.170393 -0.231187 7 1 0 0.886716 2.041890 1.301557 8 1 0 -3.661007 0.279999 -1.389384 9 1 0 -2.108777 2.172115 -0.901536 10 6 0 0.129895 2.021658 0.525006 11 6 0 0.678275 -0.621205 1.546103 12 1 0 -1.216150 -2.393559 0.939528 13 1 0 -3.220345 -1.965394 -0.476499 14 1 0 0.909596 -1.627880 1.870692 15 8 0 1.767380 1.132143 -0.448240 16 16 0 2.065379 -0.279910 -0.289479 17 8 0 1.816511 -1.381752 -1.159628 18 1 0 1.245076 0.128552 2.085613 19 1 0 0.059368 2.948978 -0.030520 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6574788 0.8107788 0.6889633 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0665721686 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs Year 3\Transition States\Exercise 3\DA ENDO TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000044 0.000029 0.000118 Ang= -0.01 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) = -0.540822580763E-02 A.U. after 13 cycles NFock= 12 Conv=0.18D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001755 -0.000007413 0.000000386 2 6 -0.000006354 0.000002941 -0.000008970 3 6 0.000020317 -0.000017131 0.000011902 4 6 0.000003237 0.000006188 -0.000006190 5 6 -0.000003538 0.000000460 -0.000002236 6 6 0.000003759 0.000005039 0.000000197 7 1 0.000006589 -0.000003618 -0.000008517 8 1 -0.000000111 0.000000324 -0.000000507 9 1 0.000000010 -0.000000486 0.000000831 10 6 -0.000069201 -0.000025673 0.000047647 11 6 -0.000015507 0.000009763 0.000022705 12 1 -0.000002167 -0.000000677 0.000004280 13 1 -0.000000592 -0.000000283 0.000000521 14 1 -0.000000049 0.000006977 -0.000000885 15 8 0.000018298 0.000039750 -0.000001848 16 16 0.000024553 -0.000030691 -0.000036404 17 8 0.000000933 0.000003914 -0.000006730 18 1 -0.000001614 -0.000005536 0.000006877 19 1 0.000019682 0.000016152 -0.000023060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069201 RMS 0.000016787 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 0.000086293 RMS 0.000022202 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 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06377 0.00458 0.00718 0.00867 0.01095 Eigenvalues --- 0.01626 0.01697 0.01962 0.02279 0.02286 Eigenvalues --- 0.02510 0.02716 0.02772 0.03042 0.03186 Eigenvalues --- 0.03610 0.06229 0.07890 0.07904 0.08547 Eigenvalues --- 0.09559 0.10292 0.10802 0.10944 0.11158 Eigenvalues --- 0.11260 0.13790 0.14839 0.15014 0.16496 Eigenvalues --- 0.19320 0.22355 0.24649 0.26265 0.26371 Eigenvalues --- 0.26803 0.27157 0.27494 0.28007 0.28068 Eigenvalues --- 0.29648 0.40578 0.41556 0.43201 0.46026 Eigenvalues --- 0.49385 0.58573 0.63821 0.66529 0.70556 Eigenvalues --- 0.83468 Eigenvectors required to have negative eigenvalues: R15 D28 D20 D17 D30 1 -0.64815 0.29390 -0.28132 -0.25642 0.23901 R19 R14 R9 A29 D29 1 0.19194 -0.15767 0.15325 -0.14858 -0.13634 RFO step: Lambda0=1.542794779D-07 Lambda=-2.04066240D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00055973 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55791 0.00001 0.00000 -0.00002 -0.00002 2.55789 R2 2.73750 0.00000 0.00000 0.00003 0.00003 2.73753 R3 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R4 2.75833 -0.00001 0.00000 0.00002 0.00002 2.75835 R5 2.06051 0.00000 0.00000 0.00000 0.00000 2.06050 R6 2.75955 -0.00003 0.00000 0.00009 0.00009 2.75963 R7 2.58608 0.00000 0.00000 -0.00009 -0.00009 2.58598 R8 2.76008 0.00000 0.00000 0.00003 0.00003 2.76011 R9 2.59710 0.00000 0.00000 -0.00009 -0.00009 2.59701 R10 2.55875 0.00000 0.00000 -0.00002 -0.00002 2.55873 R11 2.05904 0.00000 0.00000 0.00000 0.00000 2.05905 R12 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R13 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R14 4.08155 -0.00001 0.00000 0.00003 0.00003 4.08157 R15 3.97283 -0.00005 0.00000 0.00119 0.00119 3.97403 R16 2.04711 0.00000 0.00000 -0.00001 -0.00001 2.04710 R17 2.04603 -0.00001 0.00000 -0.00001 -0.00001 2.04602 R18 2.04795 -0.00001 0.00000 -0.00001 -0.00001 2.04794 R19 2.74362 0.00003 0.00000 -0.00007 -0.00007 2.74355 R20 2.69453 -0.00001 0.00000 -0.00003 -0.00003 2.69451 A1 2.09826 0.00000 0.00000 0.00002 0.00002 2.09827 A2 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A3 2.05758 0.00000 0.00000 -0.00002 -0.00002 2.05757 A4 2.12378 -0.00001 0.00000 -0.00001 -0.00001 2.12377 A5 2.11794 0.00000 0.00000 0.00001 0.00001 2.11796 A6 2.04141 0.00000 0.00000 -0.00001 -0.00001 2.04141 A7 2.06086 0.00001 0.00000 0.00000 0.00000 2.06087 A8 2.10309 0.00004 0.00000 0.00009 0.00009 2.10318 A9 2.11250 -0.00005 0.00000 -0.00006 -0.00006 2.11244 A10 2.05206 0.00001 0.00000 -0.00001 -0.00001 2.05205 A11 2.12209 -0.00003 0.00000 -0.00001 -0.00001 2.12208 A12 2.10221 0.00002 0.00000 0.00003 0.00003 2.10224 A13 2.12233 -0.00001 0.00000 0.00000 0.00000 2.12233 A14 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A15 2.11814 0.00000 0.00000 0.00001 0.00001 2.11815 A16 2.10861 0.00000 0.00000 0.00001 0.00001 2.10862 A17 2.05361 0.00000 0.00000 -0.00001 -0.00001 2.05359 A18 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A19 2.16419 0.00000 0.00000 -0.00003 -0.00003 2.16416 A20 1.70441 -0.00009 0.00000 -0.00015 -0.00015 1.70425 A21 2.13286 0.00001 0.00000 0.00006 0.00006 2.13293 A22 1.97866 -0.00001 0.00000 -0.00007 -0.00007 1.97859 A23 1.74721 0.00008 0.00000 0.00091 0.00091 1.74812 A24 2.11780 0.00000 0.00000 0.00006 0.00006 2.11786 A25 2.14312 0.00000 0.00000 0.00006 0.00006 2.14319 A26 1.96304 0.00000 0.00000 -0.00003 -0.00003 1.96301 A27 1.98751 -0.00006 0.00000 -0.00058 -0.00057 1.98694 A28 2.11853 -0.00008 0.00000 -0.00033 -0.00033 2.11820 A29 2.27706 0.00000 0.00000 0.00009 0.00009 2.27716 D1 -0.02332 0.00000 0.00000 -0.00005 -0.00005 -0.02337 D2 3.12952 0.00000 0.00000 -0.00011 -0.00011 3.12941 D3 3.12592 0.00000 0.00000 -0.00001 -0.00001 3.12590 D4 -0.00443 0.00000 0.00000 -0.00008 -0.00008 -0.00451 D5 -0.00172 0.00000 0.00000 0.00018 0.00018 -0.00154 D6 -3.13817 0.00000 0.00000 0.00024 0.00024 -3.13793 D7 3.13253 0.00000 0.00000 0.00014 0.00014 3.13267 D8 -0.00393 0.00000 0.00000 0.00021 0.00021 -0.00372 D9 0.03447 0.00001 0.00000 -0.00033 -0.00033 0.03414 D10 3.05290 0.00000 0.00000 -0.00006 -0.00006 3.05284 D11 -3.11790 0.00001 0.00000 -0.00027 -0.00027 -3.11817 D12 -0.09947 0.00000 0.00000 0.00000 0.00000 -0.09947 D13 -0.02098 -0.00001 0.00000 0.00057 0.00057 -0.02041 D14 2.99581 -0.00002 0.00000 0.00068 0.00068 2.99649 D15 -3.03871 0.00000 0.00000 0.00029 0.00029 -3.03842 D16 -0.02193 -0.00002 0.00000 0.00040 0.00040 -0.02152 D17 2.89175 -0.00001 0.00000 0.00048 0.00048 2.89223 D18 -1.97913 -0.00005 0.00000 -0.00025 -0.00025 -1.97937 D19 -0.10999 0.00000 0.00000 0.00078 0.00078 -0.10921 D20 -0.37669 -0.00002 0.00000 0.00076 0.00076 -0.37593 D21 1.03562 -0.00005 0.00000 0.00003 0.00003 1.03566 D22 2.90476 -0.00001 0.00000 0.00107 0.00107 2.90582 D23 -0.00261 0.00000 0.00000 -0.00047 -0.00047 -0.00308 D24 3.14053 0.00000 0.00000 -0.00055 -0.00055 3.13998 D25 -3.02088 0.00002 0.00000 -0.00058 -0.00058 -3.02146 D26 0.12225 0.00001 0.00000 -0.00065 -0.00065 0.12159 D27 -3.06021 0.00001 0.00000 -0.00029 -0.00029 -3.06050 D28 0.47179 0.00000 0.00000 -0.00058 -0.00058 0.47121 D29 -0.04697 -0.00001 0.00000 -0.00017 -0.00017 -0.04714 D30 -2.79815 -0.00001 0.00000 -0.00047 -0.00047 -2.79862 D31 0.01464 0.00000 0.00000 0.00009 0.00009 0.01473 D32 -3.13229 0.00000 0.00000 0.00003 0.00003 -3.13226 D33 -3.12856 0.00001 0.00000 0.00018 0.00018 -3.12839 D34 0.00769 0.00000 0.00000 0.00011 0.00011 0.00780 D35 -0.69675 0.00000 0.00000 -0.00069 -0.00069 -0.69744 D36 -2.87426 -0.00001 0.00000 -0.00097 -0.00097 -2.87523 D37 2.34427 -0.00001 0.00000 0.00040 0.00040 2.34467 D38 1.78104 0.00000 0.00000 0.00068 0.00068 1.78172 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001834 0.001800 NO RMS Displacement 0.000560 0.001200 YES Predicted change in Energy=-2.489321D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.590147 -1.238999 -0.006424 2 6 0 -2.459589 -0.246784 -0.309337 3 6 0 -3.616771 -0.477267 -1.168640 4 6 0 -3.843917 -1.830911 -1.667264 5 6 0 -2.878684 -2.860681 -1.291480 6 6 0 -1.807540 -2.578782 -0.512658 7 1 0 -5.284878 0.493292 -2.160614 8 1 0 -0.718839 -1.067590 0.621898 9 1 0 -2.319943 0.765552 0.070908 10 6 0 -4.536600 0.514508 -1.375850 11 6 0 -4.994956 -2.166998 -2.338682 12 1 0 -3.057415 -3.867792 -1.666994 13 1 0 -1.083253 -3.346526 -0.240036 14 1 0 -5.192795 -3.187501 -2.641474 15 8 0 -6.158952 -0.399978 -0.399045 16 16 0 -6.413417 -1.823535 -0.527605 17 8 0 -6.142974 -2.896913 0.371190 18 1 0 -5.577083 -1.447403 -2.902391 19 1 0 -4.499389 1.456990 -0.843087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353579 0.000000 3 C 2.457272 1.459656 0.000000 4 C 2.861508 2.503955 1.460333 0.000000 5 C 2.437529 2.823598 2.498104 1.460587 0.000000 6 C 1.448638 2.429963 2.849560 2.457490 1.354024 7 H 4.614369 3.457918 2.169925 2.778791 4.218328 8 H 1.087818 2.138020 3.457241 3.948295 3.397223 9 H 2.134668 1.090372 2.182393 3.476400 3.913803 10 C 3.692114 2.455808 1.368444 2.462869 3.761343 11 C 4.230051 3.772737 2.474587 1.374280 2.460982 12 H 3.438157 3.913098 3.472305 2.183454 1.089601 13 H 2.180180 3.392271 3.938739 3.457649 2.136622 14 H 4.870238 4.642962 3.463879 2.146833 2.698963 15 O 4.661769 3.703620 2.657242 3.002555 4.196625 16 S 4.886435 4.262222 3.169320 2.810908 3.762115 17 O 4.859990 4.588423 3.821971 3.252279 3.663519 18 H 4.932110 4.228970 2.791035 2.162517 3.445829 19 H 4.053647 2.710815 2.150895 3.452420 4.633576 6 7 8 9 10 6 C 0.000000 7 H 4.923948 0.000000 8 H 2.180869 5.570227 0.000000 9 H 3.433319 3.720840 2.495503 0.000000 10 C 4.214417 1.084538 4.590134 2.658891 0.000000 11 C 3.696423 2.681958 5.315910 4.643454 2.885759 12 H 2.134532 4.921819 4.306867 5.003204 4.634362 13 H 1.090113 6.007201 2.463590 4.305261 5.303137 14 H 4.045039 3.713211 5.929578 5.589000 3.967022 15 O 4.867739 2.159875 5.575201 4.039468 2.102964 16 S 4.667410 3.050902 5.858415 4.880380 3.115832 17 O 4.436032 4.317389 5.729792 5.302771 4.155765 18 H 4.604377 2.098074 6.013934 4.934231 2.694815 19 H 4.862375 1.811515 4.776216 2.462409 1.083279 11 12 13 14 15 11 C 0.000000 12 H 2.664194 0.000000 13 H 4.593149 2.491033 0.000000 14 H 1.082705 2.443820 4.762408 0.000000 15 O 2.870442 4.822133 5.871129 3.705702 0.000000 16 S 2.325941 4.091447 5.550932 2.796205 1.451825 17 O 3.032183 3.823281 5.116300 3.172290 2.613083 18 H 1.083723 3.705835 5.557815 1.801026 2.775322 19 H 3.951668 5.577761 5.925152 5.028549 2.529753 16 17 18 19 16 S 0.000000 17 O 1.425872 0.000000 18 H 2.545690 3.624589 0.000000 19 H 3.811152 4.809606 3.719900 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.778605 0.148991 -0.766928 2 6 0 -1.935878 1.173620 -0.498371 3 6 0 -0.762774 0.998558 0.352379 4 6 0 -0.489692 -0.335188 0.880699 5 6 0 -1.427854 -1.401960 0.541343 6 6 0 -2.515600 -1.171006 -0.231218 7 1 0 0.886573 2.042022 1.300751 8 1 0 -3.661628 0.279129 -1.388765 9 1 0 -2.109975 2.171791 -0.901182 10 6 0 0.129256 2.021903 0.524678 11 6 0 0.678325 -0.620545 1.546247 12 1 0 -1.214901 -2.393868 0.938833 13 1 0 -3.219618 -1.966291 -0.476629 14 1 0 0.909963 -1.627044 1.871136 15 8 0 1.767184 1.132289 -0.449097 16 16 0 2.065517 -0.279545 -0.289351 17 8 0 1.817239 -1.382085 -1.158761 18 1 0 1.244954 0.129522 2.085492 19 1 0 0.057922 2.949580 -0.030136 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575081 0.8107446 0.6888662 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0618050908 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs Year 3\Transition States\Exercise 3\DA ENDO TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000100 0.000000 -0.000116 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) = -0.540825088586E-02 A.U. after 12 cycles NFock= 11 Conv=0.91D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000226 -0.000000616 -0.000000059 2 6 -0.000000382 0.000000578 -0.000001030 3 6 0.000002086 -0.000002170 -0.000000579 4 6 0.000000165 0.000000322 0.000000227 5 6 -0.000000410 0.000000049 -0.000000075 6 6 0.000000130 0.000000316 0.000000333 7 1 0.000000945 -0.000000265 -0.000000570 8 1 -0.000000184 -0.000000039 0.000000217 9 1 0.000000117 -0.000000001 -0.000000085 10 6 -0.000004301 -0.000001067 0.000004264 11 6 -0.000001444 0.000000831 0.000002148 12 1 0.000000237 0.000000105 -0.000000235 13 1 0.000000015 0.000000010 -0.000000064 14 1 0.000000144 0.000000484 -0.000000376 15 8 -0.000001761 0.000002067 -0.000001898 16 16 0.000001791 -0.000001437 -0.000000346 17 8 0.000000768 0.000000256 -0.000000889 18 1 0.000000011 -0.000000406 0.000000276 19 1 0.000001848 0.000000981 -0.000001257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004301 RMS 0.000001207 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 0.000005985 RMS 0.000001392 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 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06142 0.00033 0.00628 0.00860 0.01082 Eigenvalues --- 0.01587 0.01698 0.01963 0.02169 0.02282 Eigenvalues --- 0.02346 0.02717 0.02828 0.03037 0.03178 Eigenvalues --- 0.03552 0.06096 0.07833 0.07931 0.08537 Eigenvalues --- 0.09551 0.10291 0.10802 0.10944 0.11157 Eigenvalues --- 0.11260 0.13790 0.14840 0.15019 0.16496 Eigenvalues --- 0.19317 0.22763 0.24805 0.26265 0.26371 Eigenvalues --- 0.26806 0.27154 0.27496 0.28029 0.28070 Eigenvalues --- 0.29622 0.40580 0.41601 0.43239 0.46011 Eigenvalues --- 0.49490 0.58991 0.63821 0.66515 0.70576 Eigenvalues --- 0.84341 Eigenvectors required to have negative eigenvalues: R15 D20 D28 D17 D30 1 -0.63863 -0.28764 0.26972 -0.26891 0.23099 R19 R14 R9 A29 D38 1 0.19238 -0.15719 0.14966 -0.14830 -0.13728 RFO step: Lambda0=6.103849301D-10 Lambda=-2.87384863D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00130174 RMS(Int)= 0.00000206 Iteration 2 RMS(Cart)= 0.00000328 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55789 0.00000 0.00000 -0.00002 -0.00002 2.55787 R2 2.73753 0.00000 0.00000 0.00003 0.00003 2.73756 R3 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R4 2.75835 0.00000 0.00000 0.00004 0.00004 2.75839 R5 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R6 2.75963 0.00000 0.00000 0.00008 0.00008 2.75971 R7 2.58598 0.00000 0.00000 -0.00012 -0.00012 2.58587 R8 2.76011 0.00000 0.00000 0.00001 0.00001 2.76012 R9 2.59701 0.00000 0.00000 -0.00007 -0.00007 2.59694 R10 2.55873 0.00000 0.00000 -0.00002 -0.00002 2.55872 R11 2.05905 0.00000 0.00000 -0.00001 -0.00001 2.05904 R12 2.06001 0.00000 0.00000 0.00000 0.00000 2.06002 R13 2.04948 0.00000 0.00000 0.00003 0.00003 2.04951 R14 4.08157 0.00000 0.00000 -0.00051 -0.00052 4.08106 R15 3.97403 0.00000 0.00000 0.00247 0.00247 3.97650 R16 2.04710 0.00000 0.00000 -0.00001 -0.00001 2.04709 R17 2.04602 0.00000 0.00000 -0.00002 -0.00002 2.04600 R18 2.04794 0.00000 0.00000 0.00001 0.00001 2.04795 R19 2.74355 0.00000 0.00000 0.00000 0.00000 2.74356 R20 2.69451 0.00000 0.00000 0.00004 0.00004 2.69455 A1 2.09827 0.00000 0.00000 0.00002 0.00002 2.09829 A2 2.12732 0.00000 0.00000 -0.00001 -0.00001 2.12731 A3 2.05757 0.00000 0.00000 -0.00001 -0.00001 2.05756 A4 2.12377 0.00000 0.00000 0.00001 0.00001 2.12378 A5 2.11796 0.00000 0.00000 -0.00001 -0.00001 2.11795 A6 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 A7 2.06087 0.00000 0.00000 -0.00004 -0.00004 2.06083 A8 2.10318 0.00000 0.00000 0.00001 0.00001 2.10319 A9 2.11244 0.00000 0.00000 0.00006 0.00006 2.11250 A10 2.05205 0.00000 0.00000 0.00003 0.00003 2.05208 A11 2.12208 0.00000 0.00000 -0.00005 -0.00005 2.12203 A12 2.10224 0.00000 0.00000 0.00006 0.00006 2.10230 A13 2.12233 0.00000 0.00000 -0.00002 -0.00002 2.12231 A14 2.04271 0.00000 0.00000 0.00000 0.00000 2.04272 A15 2.11815 0.00000 0.00000 0.00001 0.00001 2.11816 A16 2.10862 0.00000 0.00000 0.00001 0.00001 2.10863 A17 2.05359 0.00000 0.00000 -0.00001 -0.00001 2.05358 A18 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A19 2.16416 0.00000 0.00000 -0.00009 -0.00009 2.16407 A20 1.70425 0.00000 0.00000 0.00032 0.00032 1.70457 A21 2.13293 0.00000 0.00000 -0.00008 -0.00008 2.13285 A22 1.97859 0.00000 0.00000 0.00009 0.00009 1.97868 A23 1.74812 0.00001 0.00000 0.00159 0.00159 1.74972 A24 2.11786 0.00000 0.00000 0.00002 0.00002 2.11788 A25 2.14319 0.00000 0.00000 0.00006 0.00006 2.14324 A26 1.96301 0.00000 0.00000 -0.00008 -0.00008 1.96293 A27 1.98694 0.00000 0.00000 0.00107 0.00107 1.98800 A28 2.11820 -0.00001 0.00000 -0.00055 -0.00055 2.11765 A29 2.27716 0.00000 0.00000 -0.00027 -0.00027 2.27689 D1 -0.02337 0.00000 0.00000 0.00071 0.00071 -0.02266 D2 3.12941 0.00000 0.00000 0.00061 0.00061 3.13002 D3 3.12590 0.00000 0.00000 0.00064 0.00064 3.12654 D4 -0.00451 0.00000 0.00000 0.00054 0.00054 -0.00396 D5 -0.00154 0.00000 0.00000 -0.00025 -0.00025 -0.00179 D6 -3.13793 0.00000 0.00000 -0.00050 -0.00050 -3.13843 D7 3.13267 0.00000 0.00000 -0.00018 -0.00018 3.13250 D8 -0.00372 0.00000 0.00000 -0.00043 -0.00043 -0.00415 D9 0.03414 0.00000 0.00000 -0.00043 -0.00043 0.03371 D10 3.05284 0.00000 0.00000 -0.00013 -0.00013 3.05271 D11 -3.11817 0.00000 0.00000 -0.00033 -0.00033 -3.11850 D12 -0.09947 0.00000 0.00000 -0.00004 -0.00004 -0.09951 D13 -0.02041 0.00000 0.00000 -0.00030 -0.00030 -0.02070 D14 2.99649 0.00000 0.00000 0.00004 0.00004 2.99653 D15 -3.03842 0.00000 0.00000 -0.00059 -0.00059 -3.03901 D16 -0.02152 0.00000 0.00000 -0.00026 -0.00026 -0.02178 D17 2.89223 0.00000 0.00000 0.00026 0.00026 2.89249 D18 -1.97937 0.00000 0.00000 -0.00118 -0.00118 -1.98056 D19 -0.10921 0.00000 0.00000 0.00097 0.00097 -0.10824 D20 -0.37593 0.00000 0.00000 0.00056 0.00056 -0.37536 D21 1.03566 0.00000 0.00000 -0.00088 -0.00088 1.03477 D22 2.90582 0.00000 0.00000 0.00127 0.00127 2.90709 D23 -0.00308 0.00000 0.00000 0.00076 0.00076 -0.00231 D24 3.13998 0.00000 0.00000 0.00091 0.00091 3.14089 D25 -3.02146 0.00000 0.00000 0.00044 0.00044 -3.02102 D26 0.12159 0.00000 0.00000 0.00059 0.00059 0.12219 D27 -3.06050 0.00000 0.00000 -0.00068 -0.00068 -3.06118 D28 0.47121 0.00000 0.00000 -0.00067 -0.00067 0.47054 D29 -0.04714 0.00000 0.00000 -0.00034 -0.00034 -0.04748 D30 -2.79862 0.00000 0.00000 -0.00033 -0.00033 -2.79895 D31 0.01473 0.00000 0.00000 -0.00051 -0.00051 0.01422 D32 -3.13226 0.00000 0.00000 -0.00024 -0.00024 -3.13251 D33 -3.12839 0.00000 0.00000 -0.00067 -0.00067 -3.12906 D34 0.00780 0.00000 0.00000 -0.00040 -0.00040 0.00740 D35 -0.69744 0.00000 0.00000 0.00348 0.00348 -0.69396 D36 -2.87523 0.00000 0.00000 0.00300 0.00300 -2.87223 D37 2.34467 0.00000 0.00000 -0.00427 -0.00427 2.34040 D38 1.78172 0.00000 0.00000 -0.00472 -0.00472 1.77700 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.008837 0.001800 NO RMS Displacement 0.001301 0.001200 NO Predicted change in Energy=-1.405199D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.590686 -1.239326 -0.005902 2 6 0 -2.459748 -0.246906 -0.309183 3 6 0 -3.616975 -0.477239 -1.168504 4 6 0 -3.844233 -1.830900 -1.667156 5 6 0 -2.878892 -2.860699 -1.291709 6 6 0 -1.808020 -2.579017 -0.512448 7 1 0 -5.284852 0.493332 -2.160648 8 1 0 -0.719680 -1.068155 0.622908 9 1 0 -2.319811 0.765476 0.070832 10 6 0 -4.536478 0.514702 -1.375958 11 6 0 -4.995268 -2.166801 -2.338593 12 1 0 -3.057242 -3.867599 -1.667963 13 1 0 -1.083766 -3.346815 -0.239884 14 1 0 -5.192970 -3.187146 -2.641975 15 8 0 -6.161198 -0.400235 -0.400694 16 16 0 -6.412926 -1.824459 -0.527267 17 8 0 -6.138298 -2.896097 0.372370 18 1 0 -5.577653 -1.447026 -2.901812 19 1 0 -4.498449 1.457597 -0.843998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353568 0.000000 3 C 2.457289 1.459678 0.000000 4 C 2.861503 2.503982 1.460376 0.000000 5 C 2.437545 2.823641 2.498165 1.460592 0.000000 6 C 1.448653 2.429981 2.849596 2.457476 1.354016 7 H 4.614314 3.457901 2.169832 2.778664 4.218201 8 H 1.087820 2.138008 3.457261 3.948291 3.397229 9 H 2.134653 1.090372 2.182414 3.476440 3.913852 10 C 3.692067 2.455781 1.368382 2.462894 3.761385 11 C 4.229992 3.772712 2.474554 1.374241 2.460997 12 H 3.438176 3.913144 3.472362 2.183459 1.089597 13 H 2.180189 3.392280 3.938775 3.457640 2.136614 14 H 4.870250 4.642998 3.463881 2.146804 2.699027 15 O 4.663637 3.705754 2.658671 3.003174 4.197776 16 S 4.885509 4.261906 3.169152 2.810262 3.761324 17 O 4.854766 4.584152 3.818669 3.249161 3.659800 18 H 4.932073 4.228870 2.790896 2.162517 3.445898 19 H 4.053503 2.710657 2.150789 3.452507 4.633691 6 7 8 9 10 6 C 0.000000 7 H 4.923845 0.000000 8 H 2.180876 5.570207 0.000000 9 H 3.433333 3.720891 2.495477 0.000000 10 C 4.214407 1.084554 4.590081 2.658891 0.000000 11 C 3.696386 2.681759 5.315840 4.643452 2.885760 12 H 2.134529 4.921656 4.306875 5.003258 4.634432 13 H 1.090114 6.007094 2.463587 4.305263 5.303131 14 H 4.045070 3.712954 5.929579 5.589059 3.967046 15 O 4.869264 2.159602 5.577095 4.041964 2.104273 16 S 4.666340 3.051662 5.857298 4.880479 3.116570 17 O 4.431111 4.316570 5.724121 5.298952 4.154037 18 H 4.604410 2.097628 6.013908 4.934097 2.694559 19 H 4.862364 1.811575 4.776016 2.462196 1.083273 11 12 13 14 15 11 C 0.000000 12 H 2.664282 0.000000 13 H 4.593131 2.491030 0.000000 14 H 1.082696 2.443983 4.762467 0.000000 15 O 2.869773 4.823185 5.872691 3.705087 0.000000 16 S 2.325479 4.090992 5.549783 2.795924 1.451827 17 O 3.031124 3.820953 5.111388 3.172480 2.612945 18 H 1.083727 3.705944 5.557884 1.800975 2.773425 19 H 3.951823 5.577966 5.925149 5.028789 2.532349 16 17 18 19 16 S 0.000000 17 O 1.425895 0.000000 18 H 2.545309 3.624141 0.000000 19 H 3.812799 4.808670 3.719693 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.778029 0.149361 -0.766838 2 6 0 -1.935264 1.174042 -0.498654 3 6 0 -0.761989 0.999180 0.351938 4 6 0 -0.489142 -0.334389 0.880943 5 6 0 -1.427857 -1.401039 0.542712 6 6 0 -2.515423 -1.170341 -0.230164 7 1 0 0.887709 2.042588 1.299549 8 1 0 -3.660843 0.279232 -1.389031 9 1 0 -2.109393 2.172100 -0.901732 10 6 0 0.130110 2.022467 0.523729 11 6 0 0.678916 -0.619610 1.546395 12 1 0 -1.215540 -2.392588 0.941429 13 1 0 -3.219738 -1.965564 -0.474929 14 1 0 0.910141 -1.625846 1.872363 15 8 0 1.769904 1.131413 -0.448413 16 16 0 2.065041 -0.281235 -0.289909 17 8 0 1.811937 -1.382561 -1.159502 18 1 0 1.246177 0.130725 2.084612 19 1 0 0.058155 2.950280 -0.030767 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6572926 0.8110882 0.6891498 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0763028167 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs Year 3\Transition States\Exercise 3\DA ENDO TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000209 -0.000155 0.000269 Ang= 0.04 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) = -0.540791741236E-02 A.U. after 12 cycles NFock= 11 Conv=0.87D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005078 0.000009210 0.000001922 2 6 0.000004488 -0.000008196 0.000023099 3 6 -0.000031573 0.000024721 0.000010000 4 6 0.000023034 0.000005986 -0.000022795 5 6 0.000008894 0.000003101 -0.000004636 6 6 0.000000486 -0.000005599 -0.000007923 7 1 -0.000017644 0.000002299 0.000023537 8 1 0.000006286 0.000001681 -0.000007885 9 1 -0.000005954 -0.000001278 0.000006188 10 6 0.000081832 0.000021476 -0.000092241 11 6 0.000022066 -0.000020947 -0.000039810 12 1 -0.000010154 -0.000004361 0.000013832 13 1 -0.000000762 -0.000000337 0.000002144 14 1 -0.000003330 -0.000010930 0.000004204 15 8 0.000017639 -0.000044334 0.000043579 16 16 -0.000016784 0.000043092 0.000005269 17 8 -0.000031519 -0.000007538 0.000029709 18 1 0.000000368 0.000009254 -0.000013062 19 1 -0.000042293 -0.000017300 0.000024868 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092241 RMS 0.000024661 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 0.000144532 RMS 0.000037194 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 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07840 0.00565 0.00696 0.00882 0.01098 Eigenvalues --- 0.01640 0.01702 0.01940 0.02279 0.02283 Eigenvalues --- 0.02511 0.02715 0.02928 0.03037 0.03226 Eigenvalues --- 0.03536 0.06145 0.07785 0.07951 0.08539 Eigenvalues --- 0.09542 0.10293 0.10803 0.10944 0.11158 Eigenvalues --- 0.11260 0.13800 0.14840 0.15025 0.16498 Eigenvalues --- 0.19315 0.23095 0.25063 0.26265 0.26373 Eigenvalues --- 0.26817 0.27158 0.27497 0.28052 0.28084 Eigenvalues --- 0.29661 0.40596 0.41619 0.43290 0.46013 Eigenvalues --- 0.49517 0.59221 0.63821 0.66523 0.70589 Eigenvalues --- 0.84879 Eigenvectors required to have negative eigenvalues: R15 D20 D17 D28 D30 1 -0.68826 -0.29027 -0.26921 0.25654 0.21441 R19 R9 A27 A29 R7 1 0.19252 0.14711 -0.14467 -0.12854 0.12846 RFO step: Lambda0=2.681770786D-07 Lambda=-9.35129003D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00125334 RMS(Int)= 0.00000189 Iteration 2 RMS(Cart)= 0.00000301 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55787 -0.00001 0.00000 0.00002 0.00002 2.55789 R2 2.73756 0.00000 0.00000 -0.00003 -0.00003 2.73753 R3 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R4 2.75839 0.00001 0.00000 -0.00004 -0.00004 2.75835 R5 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R6 2.75971 0.00004 0.00000 -0.00008 -0.00008 2.75963 R7 2.58587 0.00000 0.00000 0.00011 0.00011 2.58598 R8 2.76012 0.00000 0.00000 -0.00001 -0.00001 2.76011 R9 2.59694 0.00001 0.00000 0.00007 0.00007 2.59701 R10 2.55872 -0.00001 0.00000 0.00002 0.00002 2.55873 R11 2.05904 0.00000 0.00000 0.00001 0.00001 2.05905 R12 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R13 2.04951 -0.00001 0.00000 -0.00003 -0.00003 2.04948 R14 4.08106 0.00001 0.00000 0.00047 0.00047 4.08153 R15 3.97650 0.00006 0.00000 -0.00237 -0.00237 3.97413 R16 2.04709 0.00000 0.00000 0.00001 0.00001 2.04710 R17 2.04600 0.00001 0.00000 0.00002 0.00002 2.04601 R18 2.04795 0.00001 0.00000 -0.00001 -0.00001 2.04794 R19 2.74356 -0.00003 0.00000 0.00000 0.00000 2.74355 R20 2.69455 0.00002 0.00000 -0.00004 -0.00004 2.69451 A1 2.09829 0.00000 0.00000 -0.00002 -0.00002 2.09827 A2 2.12731 0.00000 0.00000 0.00001 0.00001 2.12732 A3 2.05756 0.00000 0.00000 0.00001 0.00001 2.05757 A4 2.12378 0.00001 0.00000 -0.00001 -0.00001 2.12377 A5 2.11795 0.00000 0.00000 0.00001 0.00001 2.11796 A6 2.04141 -0.00001 0.00000 0.00000 0.00000 2.04141 A7 2.06083 -0.00001 0.00000 0.00004 0.00004 2.06087 A8 2.10319 -0.00006 0.00000 -0.00001 -0.00001 2.10318 A9 2.11250 0.00007 0.00000 -0.00006 -0.00006 2.11244 A10 2.05208 -0.00001 0.00000 -0.00003 -0.00003 2.05205 A11 2.12203 0.00004 0.00000 0.00005 0.00005 2.12208 A12 2.10230 -0.00003 0.00000 -0.00006 -0.00006 2.10224 A13 2.12231 0.00001 0.00000 0.00002 0.00002 2.12233 A14 2.04272 -0.00001 0.00000 0.00000 0.00000 2.04271 A15 2.11816 0.00000 0.00000 -0.00001 -0.00001 2.11815 A16 2.10863 0.00000 0.00000 -0.00001 -0.00001 2.10862 A17 2.05358 0.00000 0.00000 0.00001 0.00001 2.05359 A18 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A19 2.16407 -0.00001 0.00000 0.00008 0.00008 2.16416 A20 1.70457 0.00014 0.00000 -0.00029 -0.00029 1.70428 A21 2.13285 -0.00001 0.00000 0.00008 0.00008 2.13293 A22 1.97868 0.00002 0.00000 -0.00009 -0.00009 1.97860 A23 1.74972 -0.00014 0.00000 -0.00153 -0.00153 1.74819 A24 2.11788 0.00000 0.00000 -0.00002 -0.00002 2.11786 A25 2.14324 0.00000 0.00000 -0.00005 -0.00005 2.14319 A26 1.96293 0.00000 0.00000 0.00007 0.00007 1.96300 A27 1.98800 0.00010 0.00000 -0.00102 -0.00102 1.98698 A28 2.11765 0.00014 0.00000 0.00053 0.00053 2.11817 A29 2.27689 -0.00001 0.00000 0.00026 0.00026 2.27715 D1 -0.02266 0.00000 0.00000 -0.00070 -0.00070 -0.02335 D2 3.13002 -0.00001 0.00000 -0.00060 -0.00060 3.12942 D3 3.12654 0.00000 0.00000 -0.00062 -0.00062 3.12592 D4 -0.00396 -0.00001 0.00000 -0.00053 -0.00053 -0.00449 D5 -0.00179 0.00001 0.00000 0.00024 0.00024 -0.00155 D6 -3.13843 0.00000 0.00000 0.00049 0.00049 -3.13795 D7 3.13250 0.00001 0.00000 0.00017 0.00017 3.13267 D8 -0.00415 0.00000 0.00000 0.00042 0.00042 -0.00373 D9 0.03371 -0.00001 0.00000 0.00042 0.00042 0.03413 D10 3.05271 0.00001 0.00000 0.00014 0.00014 3.05284 D11 -3.11850 -0.00001 0.00000 0.00033 0.00033 -3.11818 D12 -0.09951 0.00001 0.00000 0.00004 0.00004 -0.09946 D13 -0.02070 0.00002 0.00000 0.00029 0.00029 -0.02041 D14 2.99653 0.00003 0.00000 -0.00004 -0.00004 2.99649 D15 -3.03901 0.00001 0.00000 0.00057 0.00057 -3.03844 D16 -0.02178 0.00002 0.00000 0.00024 0.00024 -0.02154 D17 2.89249 0.00002 0.00000 -0.00026 -0.00026 2.89224 D18 -1.98056 0.00009 0.00000 0.00113 0.00113 -1.97943 D19 -0.10824 0.00001 0.00000 -0.00093 -0.00093 -0.10917 D20 -0.37536 0.00003 0.00000 -0.00054 -0.00054 -0.37590 D21 1.03477 0.00010 0.00000 0.00084 0.00084 1.03562 D22 2.90709 0.00002 0.00000 -0.00121 -0.00121 2.90588 D23 -0.00231 -0.00001 0.00000 -0.00074 -0.00074 -0.00306 D24 3.14089 -0.00001 0.00000 -0.00089 -0.00089 3.14000 D25 -3.02102 -0.00003 0.00000 -0.00043 -0.00043 -3.02145 D26 0.12219 -0.00002 0.00000 -0.00058 -0.00058 0.12161 D27 -3.06118 0.00000 0.00000 0.00066 0.00066 -3.06052 D28 0.47054 0.00000 0.00000 0.00066 0.00066 0.47120 D29 -0.04748 0.00001 0.00000 0.00033 0.00033 -0.04716 D30 -2.79895 0.00001 0.00000 0.00032 0.00032 -2.79862 D31 0.01422 0.00000 0.00000 0.00050 0.00050 0.01472 D32 -3.13251 0.00000 0.00000 0.00024 0.00024 -3.13227 D33 -3.12906 0.00000 0.00000 0.00065 0.00065 -3.12840 D34 0.00740 0.00000 0.00000 0.00039 0.00039 0.00779 D35 -0.69396 -0.00002 0.00000 -0.00332 -0.00332 -0.69728 D36 -2.87223 -0.00002 0.00000 -0.00286 -0.00286 -2.87509 D37 2.34040 0.00005 0.00000 0.00412 0.00412 2.34451 D38 1.77700 0.00003 0.00000 0.00454 0.00454 1.78155 Item Value Threshold Converged? Maximum Force 0.000145 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.008546 0.001800 NO RMS Displacement 0.001254 0.001200 NO Predicted change in Energy=-3.334756D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.590160 -1.239011 -0.006410 2 6 0 -2.459595 -0.246791 -0.309326 3 6 0 -3.616778 -0.477269 -1.168629 4 6 0 -3.843925 -1.830912 -1.667260 5 6 0 -2.878687 -2.860682 -1.291490 6 6 0 -1.807549 -2.578790 -0.512657 7 1 0 -5.284875 0.493288 -2.160611 8 1 0 -0.718860 -1.067609 0.621926 9 1 0 -2.319944 0.765545 0.070918 10 6 0 -4.536597 0.514511 -1.375848 11 6 0 -4.994965 -2.166991 -2.338677 12 1 0 -3.057408 -3.867788 -1.667024 13 1 0 -1.083261 -3.346535 -0.240041 14 1 0 -5.192798 -3.187488 -2.641494 15 8 0 -6.159063 -0.399981 -0.399125 16 16 0 -6.413405 -1.823567 -0.527598 17 8 0 -6.142820 -2.896867 0.371248 18 1 0 -5.577101 -1.447390 -2.902368 19 1 0 -4.499353 1.457012 -0.843120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353579 0.000000 3 C 2.457272 1.459656 0.000000 4 C 2.861508 2.503956 1.460334 0.000000 5 C 2.437530 2.823599 2.498106 1.460587 0.000000 6 C 1.448638 2.429964 2.849561 2.457489 1.354024 7 H 4.614365 3.457916 2.169920 2.778784 4.218321 8 H 1.087818 2.138020 3.457242 3.948295 3.397223 9 H 2.134668 1.090372 2.182394 3.476401 3.913805 10 C 3.692112 2.455807 1.368442 2.462869 3.761345 11 C 4.230049 3.772736 2.474585 1.374279 2.460983 12 H 3.438157 3.913099 3.472306 2.183455 1.089600 13 H 2.180180 3.392272 3.938740 3.457648 2.136622 14 H 4.870239 4.642963 3.463878 2.146832 2.698967 15 O 4.661874 3.703727 2.657314 3.002597 4.196693 16 S 4.886414 4.262216 3.169316 2.810892 3.762097 17 O 4.859817 4.588271 3.821853 3.252182 3.663410 18 H 4.932109 4.228966 2.791030 2.162517 3.445832 19 H 4.053644 2.710810 2.150892 3.452424 4.633581 6 7 8 9 10 6 C 0.000000 7 H 4.923942 0.000000 8 H 2.180869 5.570225 0.000000 9 H 3.433319 3.720841 2.495502 0.000000 10 C 4.214417 1.084538 4.590133 2.658891 0.000000 11 C 3.696423 2.681948 5.315908 4.643452 2.885758 12 H 2.134532 4.921811 4.306867 5.003206 4.634364 13 H 1.090113 6.007195 2.463590 4.305262 5.303137 14 H 4.045042 3.713198 5.929580 5.589001 3.967021 15 O 4.867830 2.159853 5.575310 4.039582 2.103017 16 S 4.667386 3.050923 5.858389 4.880384 3.115855 17 O 4.435880 4.317352 5.729604 5.302626 4.155695 18 H 4.604378 2.098055 6.013933 4.934226 2.694805 19 H 4.862377 1.811516 4.776211 2.462400 1.083279 11 12 13 14 15 11 C 0.000000 12 H 2.664198 0.000000 13 H 4.593149 2.491032 0.000000 14 H 1.082704 2.443827 4.762412 0.000000 15 O 2.870420 4.822190 5.871222 3.705682 0.000000 16 S 2.325924 4.091436 5.550906 2.796197 1.451824 17 O 3.032158 3.823220 5.116152 3.172321 2.613078 18 H 1.083723 3.705840 5.557817 1.801023 2.775243 19 H 3.951673 5.577770 5.925154 5.028558 2.529860 16 17 18 19 16 S 0.000000 17 O 1.425872 0.000000 18 H 2.545673 3.624580 0.000000 19 H 3.811214 4.809567 3.719892 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.778593 0.149016 -0.766924 2 6 0 -1.935854 1.173640 -0.498386 3 6 0 -0.762745 0.998578 0.352358 4 6 0 -0.489681 -0.335162 0.880705 5 6 0 -1.427869 -1.401924 0.541389 6 6 0 -2.515610 -1.170973 -0.231179 7 1 0 0.886616 2.042030 1.300708 8 1 0 -3.661610 0.279150 -1.388770 9 1 0 -2.109942 2.171806 -0.901213 10 6 0 0.129292 2.021916 0.524642 11 6 0 0.678337 -0.620520 1.546248 12 1 0 -1.214939 -2.393823 0.938915 13 1 0 -3.219644 -1.966251 -0.476566 14 1 0 0.909954 -1.627010 1.871179 15 8 0 1.767313 1.132257 -0.449049 16 16 0 2.065502 -0.279613 -0.289365 17 8 0 1.817053 -1.382092 -1.158805 18 1 0 1.244991 0.129554 2.085460 19 1 0 0.057937 2.949604 -0.030153 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575050 0.8107513 0.6888730 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0620665433 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs Year 3\Transition States\Exercise 3\DA ENDO TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000203 0.000150 -0.000257 Ang= -0.04 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) = -0.540825149216E-02 A.U. after 12 cycles NFock= 11 Conv=0.80D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000001 0.000000009 -0.000000009 2 6 -0.000000007 -0.000000035 0.000000031 3 6 0.000000052 -0.000000018 -0.000000067 4 6 -0.000000016 0.000000022 -0.000000088 5 6 0.000000009 -0.000000007 0.000000003 6 6 0.000000009 0.000000012 -0.000000009 7 1 -0.000000031 -0.000000068 0.000000058 8 1 0.000000006 0.000000003 -0.000000007 9 1 -0.000000015 -0.000000008 0.000000019 10 6 -0.000000054 0.000000012 0.000000031 11 6 0.000000001 -0.000000039 0.000000135 12 1 -0.000000015 -0.000000004 0.000000018 13 1 -0.000000005 0.000000001 0.000000003 14 1 0.000000009 -0.000000007 -0.000000018 15 8 -0.000000067 0.000000061 0.000000016 16 16 0.000000134 0.000000050 -0.000000060 17 8 -0.000000030 0.000000025 -0.000000023 18 1 0.000000012 0.000000008 -0.000000039 19 1 0.000000010 -0.000000017 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000135 RMS 0.000000040 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 0.000000183 RMS 0.000000037 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 1 2 3 4 5 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06182 0.00537 0.00697 0.00885 0.01100 Eigenvalues --- 0.01650 0.01698 0.01973 0.02283 0.02304 Eigenvalues --- 0.02584 0.02738 0.02860 0.03047 0.03178 Eigenvalues --- 0.03547 0.06080 0.07792 0.07933 0.08536 Eigenvalues --- 0.09542 0.10292 0.10803 0.10944 0.11157 Eigenvalues --- 0.11260 0.13793 0.14840 0.15023 0.16497 Eigenvalues --- 0.19314 0.23039 0.24985 0.26265 0.26372 Eigenvalues --- 0.26812 0.27155 0.27497 0.28051 0.28081 Eigenvalues --- 0.29628 0.40594 0.41632 0.43280 0.46007 Eigenvalues --- 0.49564 0.59343 0.63821 0.66526 0.70592 Eigenvalues --- 0.85146 Eigenvectors required to have negative eigenvalues: R15 D28 D20 D17 D30 1 -0.65959 0.29717 -0.29642 -0.26822 0.25331 R19 R9 A29 A27 D29 1 0.18856 0.14893 -0.14006 -0.13230 -0.12619 RFO step: Lambda0=5.048045315D-14 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55789 0.00000 0.00000 0.00000 0.00000 2.55789 R2 2.73753 0.00000 0.00000 0.00000 0.00000 2.73753 R3 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R4 2.75835 0.00000 0.00000 0.00000 0.00000 2.75835 R5 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R6 2.75963 0.00000 0.00000 0.00000 0.00000 2.75963 R7 2.58598 0.00000 0.00000 0.00000 0.00000 2.58598 R8 2.76011 0.00000 0.00000 0.00000 0.00000 2.76011 R9 2.59701 0.00000 0.00000 0.00000 0.00000 2.59701 R10 2.55873 0.00000 0.00000 0.00000 0.00000 2.55873 R11 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R12 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R13 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R14 4.08153 0.00000 0.00000 0.00000 0.00000 4.08153 R15 3.97413 0.00000 0.00000 0.00000 0.00000 3.97413 R16 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R17 2.04601 0.00000 0.00000 0.00000 0.00000 2.04602 R18 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R19 2.74355 0.00000 0.00000 0.00000 0.00000 2.74355 R20 2.69451 0.00000 0.00000 0.00000 0.00000 2.69451 A1 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A2 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A3 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A4 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A5 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A6 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 A7 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 A8 2.10318 0.00000 0.00000 0.00000 0.00000 2.10318 A9 2.11244 0.00000 0.00000 0.00000 0.00000 2.11244 A10 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A11 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A12 2.10224 0.00000 0.00000 0.00000 0.00000 2.10224 A13 2.12233 0.00000 0.00000 0.00000 0.00000 2.12233 A14 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A15 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A16 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A17 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A18 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A19 2.16416 0.00000 0.00000 0.00000 0.00000 2.16416 A20 1.70428 0.00000 0.00000 0.00000 0.00000 1.70428 A21 2.13293 0.00000 0.00000 0.00000 0.00000 2.13293 A22 1.97860 0.00000 0.00000 0.00000 0.00000 1.97860 A23 1.74819 0.00000 0.00000 0.00000 0.00000 1.74819 A24 2.11786 0.00000 0.00000 0.00000 0.00000 2.11786 A25 2.14319 0.00000 0.00000 0.00000 0.00000 2.14319 A26 1.96300 0.00000 0.00000 0.00000 0.00000 1.96300 A27 1.98698 0.00000 0.00000 0.00000 0.00000 1.98698 A28 2.11817 0.00000 0.00000 0.00000 0.00000 2.11817 A29 2.27715 0.00000 0.00000 0.00000 0.00000 2.27715 D1 -0.02335 0.00000 0.00000 0.00000 0.00000 -0.02336 D2 3.12942 0.00000 0.00000 0.00000 0.00000 3.12942 D3 3.12592 0.00000 0.00000 0.00000 0.00000 3.12592 D4 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00449 D5 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D6 -3.13795 0.00000 0.00000 0.00000 0.00000 -3.13795 D7 3.13267 0.00000 0.00000 0.00000 0.00000 3.13267 D8 -0.00373 0.00000 0.00000 0.00000 0.00000 -0.00373 D9 0.03413 0.00000 0.00000 0.00000 0.00000 0.03413 D10 3.05284 0.00000 0.00000 0.00000 0.00000 3.05284 D11 -3.11818 0.00000 0.00000 0.00000 0.00000 -3.11818 D12 -0.09946 0.00000 0.00000 0.00000 0.00000 -0.09946 D13 -0.02041 0.00000 0.00000 0.00000 0.00000 -0.02041 D14 2.99649 0.00000 0.00000 0.00000 0.00000 2.99649 D15 -3.03844 0.00000 0.00000 0.00000 0.00000 -3.03844 D16 -0.02154 0.00000 0.00000 0.00000 0.00000 -0.02154 D17 2.89224 0.00000 0.00000 0.00000 0.00000 2.89224 D18 -1.97943 0.00000 0.00000 0.00000 0.00000 -1.97943 D19 -0.10917 0.00000 0.00000 0.00000 0.00000 -0.10917 D20 -0.37590 0.00000 0.00000 0.00000 0.00000 -0.37590 D21 1.03562 0.00000 0.00000 0.00000 0.00000 1.03562 D22 2.90588 0.00000 0.00000 0.00000 0.00000 2.90588 D23 -0.00306 0.00000 0.00000 0.00000 0.00000 -0.00306 D24 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D25 -3.02145 0.00000 0.00000 0.00000 0.00000 -3.02145 D26 0.12161 0.00000 0.00000 0.00000 0.00000 0.12161 D27 -3.06052 0.00000 0.00000 0.00000 0.00000 -3.06052 D28 0.47120 0.00000 0.00000 0.00000 0.00000 0.47120 D29 -0.04716 0.00000 0.00000 0.00000 0.00000 -0.04716 D30 -2.79862 0.00000 0.00000 0.00000 0.00000 -2.79862 D31 0.01472 0.00000 0.00000 0.00000 0.00000 0.01472 D32 -3.13227 0.00000 0.00000 0.00000 0.00000 -3.13227 D33 -3.12840 0.00000 0.00000 0.00000 0.00000 -3.12840 D34 0.00779 0.00000 0.00000 0.00000 0.00000 0.00779 D35 -0.69728 0.00000 0.00000 0.00000 0.00000 -0.69728 D36 -2.87509 0.00000 0.00000 0.00000 0.00000 -2.87509 D37 2.34451 0.00000 0.00000 0.00000 0.00000 2.34451 D38 1.78155 0.00000 0.00000 0.00000 0.00000 1.78155 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000006 0.001800 YES RMS Displacement 0.000001 0.001200 YES Predicted change in Energy=-6.506060D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3536 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4597 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0904 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3684 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4606 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3743 -DE/DX = 0.0 ! ! R10 R(5,6) 1.354 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0896 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0901 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0845 -DE/DX = 0.0 ! ! R14 R(7,15) 2.1599 -DE/DX = 0.0 ! ! R15 R(10,15) 2.103 -DE/DX = 0.0 ! ! R16 R(10,19) 1.0833 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0827 -DE/DX = 0.0 ! ! R18 R(11,18) 1.0837 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4518 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2221 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.8865 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.89 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.683 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.35 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.9641 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.0789 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.5031 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.0339 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.5738 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.5861 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4497 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6003 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.0388 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3609 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8151 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.6621 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.5221 -DE/DX = 0.0 ! ! A19 A(3,10,7) 123.997 -DE/DX = 0.0 ! ! A20 A(3,10,15) 97.648 -DE/DX = 0.0 ! ! A21 A(3,10,19) 122.2076 -DE/DX = 0.0 ! ! A22 A(7,10,19) 113.3652 -DE/DX = 0.0 ! ! A23 A(15,10,19) 100.1638 -DE/DX = 0.0 ! ! A24 A(4,11,14) 121.3445 -DE/DX = 0.0 ! ! A25 A(4,11,18) 122.7956 -DE/DX = 0.0 ! ! A26 A(14,11,18) 112.4718 -DE/DX = 0.0 ! ! A27 A(7,15,16) 113.8455 -DE/DX = 0.0 ! ! A28 A(10,15,16) 121.3623 -DE/DX = 0.0 ! ! A29 A(15,16,17) 130.471 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.3381 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.3025 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.102 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.2574 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0887 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.7911 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.4885 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.2139 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.9554 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 174.9149 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -178.6584 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -5.6989 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.1696 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 171.6863 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -174.09 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -1.2341 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 165.7129 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) -113.413 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -6.2548 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -21.5377 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) 59.3364 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 166.4947 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.1752 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.9087 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -173.1163 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 6.9677 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -175.355 -DE/DX = 0.0 ! ! D28 D(3,4,11,18) 26.9975 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) -2.7019 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -160.3494 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 0.8433 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -179.4658 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.2442 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.4466 -DE/DX = 0.0 ! ! D35 D(3,10,15,16) -39.9512 -DE/DX = 0.0 ! ! D36 D(19,10,15,16) -164.7306 -DE/DX = 0.0 ! ! D37 D(7,15,16,17) 134.3307 -DE/DX = 0.0 ! ! D38 D(10,15,16,17) 102.0751 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.590160 -1.239011 -0.006410 2 6 0 -2.459595 -0.246791 -0.309326 3 6 0 -3.616778 -0.477269 -1.168629 4 6 0 -3.843925 -1.830912 -1.667260 5 6 0 -2.878687 -2.860682 -1.291490 6 6 0 -1.807549 -2.578790 -0.512657 7 1 0 -5.284875 0.493288 -2.160611 8 1 0 -0.718860 -1.067609 0.621926 9 1 0 -2.319944 0.765545 0.070918 10 6 0 -4.536597 0.514511 -1.375848 11 6 0 -4.994965 -2.166991 -2.338677 12 1 0 -3.057408 -3.867788 -1.667024 13 1 0 -1.083261 -3.346535 -0.240041 14 1 0 -5.192798 -3.187488 -2.641494 15 8 0 -6.159063 -0.399981 -0.399125 16 16 0 -6.413405 -1.823567 -0.527598 17 8 0 -6.142820 -2.896867 0.371248 18 1 0 -5.577101 -1.447390 -2.902368 19 1 0 -4.499353 1.457012 -0.843120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353579 0.000000 3 C 2.457272 1.459656 0.000000 4 C 2.861508 2.503956 1.460334 0.000000 5 C 2.437530 2.823599 2.498106 1.460587 0.000000 6 C 1.448638 2.429964 2.849561 2.457489 1.354024 7 H 4.614365 3.457916 2.169920 2.778784 4.218321 8 H 1.087818 2.138020 3.457242 3.948295 3.397223 9 H 2.134668 1.090372 2.182394 3.476401 3.913805 10 C 3.692112 2.455807 1.368442 2.462869 3.761345 11 C 4.230049 3.772736 2.474585 1.374279 2.460983 12 H 3.438157 3.913099 3.472306 2.183455 1.089600 13 H 2.180180 3.392272 3.938740 3.457648 2.136622 14 H 4.870239 4.642963 3.463878 2.146832 2.698967 15 O 4.661874 3.703727 2.657314 3.002597 4.196693 16 S 4.886414 4.262216 3.169316 2.810892 3.762097 17 O 4.859817 4.588271 3.821853 3.252182 3.663410 18 H 4.932109 4.228966 2.791030 2.162517 3.445832 19 H 4.053644 2.710810 2.150892 3.452424 4.633581 6 7 8 9 10 6 C 0.000000 7 H 4.923942 0.000000 8 H 2.180869 5.570225 0.000000 9 H 3.433319 3.720841 2.495502 0.000000 10 C 4.214417 1.084538 4.590133 2.658891 0.000000 11 C 3.696423 2.681948 5.315908 4.643452 2.885758 12 H 2.134532 4.921811 4.306867 5.003206 4.634364 13 H 1.090113 6.007195 2.463590 4.305262 5.303137 14 H 4.045042 3.713198 5.929580 5.589001 3.967021 15 O 4.867830 2.159853 5.575310 4.039582 2.103017 16 S 4.667386 3.050923 5.858389 4.880384 3.115855 17 O 4.435880 4.317352 5.729604 5.302626 4.155695 18 H 4.604378 2.098055 6.013933 4.934226 2.694805 19 H 4.862377 1.811516 4.776211 2.462400 1.083279 11 12 13 14 15 11 C 0.000000 12 H 2.664198 0.000000 13 H 4.593149 2.491032 0.000000 14 H 1.082704 2.443827 4.762412 0.000000 15 O 2.870420 4.822190 5.871222 3.705682 0.000000 16 S 2.325924 4.091436 5.550906 2.796197 1.451824 17 O 3.032158 3.823220 5.116152 3.172321 2.613078 18 H 1.083723 3.705840 5.557817 1.801023 2.775243 19 H 3.951673 5.577770 5.925154 5.028558 2.529860 16 17 18 19 16 S 0.000000 17 O 1.425872 0.000000 18 H 2.545673 3.624580 0.000000 19 H 3.811214 4.809567 3.719892 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.778593 0.149016 -0.766924 2 6 0 -1.935854 1.173640 -0.498386 3 6 0 -0.762745 0.998578 0.352358 4 6 0 -0.489681 -0.335162 0.880705 5 6 0 -1.427869 -1.401924 0.541389 6 6 0 -2.515610 -1.170973 -0.231179 7 1 0 0.886616 2.042030 1.300708 8 1 0 -3.661610 0.279150 -1.388770 9 1 0 -2.109942 2.171806 -0.901213 10 6 0 0.129292 2.021916 0.524642 11 6 0 0.678337 -0.620520 1.546248 12 1 0 -1.214939 -2.393823 0.938915 13 1 0 -3.219644 -1.966251 -0.476566 14 1 0 0.909954 -1.627010 1.871179 15 8 0 1.767313 1.132257 -0.449049 16 16 0 2.065502 -0.279613 -0.289365 17 8 0 1.817053 -1.382092 -1.158805 18 1 0 1.244991 0.129554 2.085460 19 1 0 0.057937 2.949604 -0.030153 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575050 0.8107513 0.6888730 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74639 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56409 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37828 -0.34188 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00814 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14092 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28457 0.29401 Alpha virt. eigenvalues -- 0.30005 0.30520 0.33598 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98976 1 1 C 1S 0.01504 0.27694 -0.16401 0.36626 0.17673 2 1PX 0.00851 0.09260 -0.04629 0.03901 0.04929 3 1PY -0.00031 -0.00294 0.00635 -0.04770 0.13498 4 1PZ 0.00494 0.06168 -0.03270 0.03947 -0.00471 5 2 C 1S 0.02353 0.30724 -0.15146 0.14489 0.38240 6 1PX 0.01036 0.03228 0.00478 -0.13181 0.03105 7 1PY -0.00767 -0.09033 0.05328 -0.10975 0.01349 8 1PZ 0.00674 0.04647 -0.01384 -0.05438 0.01746 9 3 C 1S 0.06816 0.38382 -0.10969 -0.27890 0.29209 10 1PX 0.02353 -0.01062 0.04870 -0.16612 -0.03749 11 1PY -0.01771 -0.05940 0.03623 -0.04586 0.19155 12 1PZ 0.00482 -0.00585 0.01388 -0.08309 -0.08855 13 4 C 1S 0.09723 0.38046 -0.12677 -0.27199 -0.30996 14 1PX 0.03425 -0.03685 0.04713 -0.15042 -0.04022 15 1PY 0.00677 0.03570 0.01151 -0.08261 0.18563 16 1PZ -0.00917 -0.04392 0.02569 -0.06012 -0.06058 17 5 C 1S 0.03679 0.30299 -0.16231 0.15000 -0.36708 18 1PX 0.01453 -0.00724 0.01903 -0.15422 -0.04001 19 1PY 0.01570 0.10460 -0.04556 -0.00651 -0.01963 20 1PZ 0.00064 -0.03300 0.02463 -0.09604 -0.01961 21 6 C 1S 0.01744 0.28019 -0.16934 0.37492 -0.15799 22 1PX 0.00948 0.07614 -0.03872 0.01536 -0.08770 23 1PY 0.00541 0.07248 -0.03900 0.06649 0.07889 24 1PZ 0.00376 0.03008 -0.01485 -0.00704 -0.07869 25 7 H 1S 0.02620 0.08192 0.01764 -0.15044 0.09582 26 8 H 1S 0.00299 0.07872 -0.04974 0.13847 0.07087 27 9 H 1S 0.00664 0.09597 -0.04540 0.03482 0.17745 28 10 C 1S 0.04406 0.20568 -0.00363 -0.33845 0.31399 29 1PX 0.00053 -0.05322 0.03963 0.04410 -0.08910 30 1PY -0.02947 -0.08543 0.00445 0.08566 -0.03170 31 1PZ -0.00117 -0.00996 0.00107 -0.01455 -0.04007 32 11 C 1S 0.09885 0.18263 -0.02666 -0.30870 -0.30686 33 1PX 0.00115 -0.08344 0.03498 0.07196 0.09603 34 1PY 0.01570 0.03645 0.01516 -0.05434 0.02753 35 1PZ -0.04585 -0.04854 0.01271 0.04141 0.04128 36 12 H 1S 0.01327 0.09189 -0.05032 0.03753 -0.16769 37 13 H 1S 0.00366 0.08044 -0.05199 0.14333 -0.06412 38 14 H 1S 0.03501 0.05693 -0.01691 -0.10553 -0.14018 39 15 O 1S 0.39511 0.16919 0.59367 0.15447 0.03065 40 1PX 0.02485 -0.01491 0.04288 0.05874 -0.02198 41 1PY -0.23577 -0.03172 -0.17858 -0.06509 0.01467 42 1PZ 0.00747 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0.94450 25 7 H 1S 0.84886 26 8 H 1S 0.84640 27 9 H 1S 0.85648 28 10 C 1S 1.13724 29 1PX 0.94308 30 1PY 1.02694 31 1PZ 0.99426 32 11 C 1S 1.12810 33 1PX 1.09155 34 1PY 1.17043 35 1PZ 1.13954 36 12 H 1S 0.83822 37 13 H 1S 0.85745 38 14 H 1S 0.82641 39 15 O 1S 1.88458 40 1PX 1.62491 41 1PY 1.42175 42 1PZ 1.71420 43 16 S 1S 1.87478 44 1PX 0.83041 45 1PY 0.77143 46 1PZ 0.85479 47 1D 0 0.07087 48 1D+1 0.01594 49 1D-1 0.12719 50 1D+2 0.18492 51 1D-2 0.07814 52 17 O 1S 1.87481 53 1PX 1.64451 54 1PY 1.47312 55 1PZ 1.62946 56 18 H 1S 0.82667 57 19 H 1S 0.85258 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.209048 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.079288 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.141888 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.808448 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.243014 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.058300 7 H 0.000000 0.000000 0.000000 0.000000 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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.857452 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.826409 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.645447 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.808469 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.621893 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826673 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.852580 Mulliken charges: 1 1 C -0.209048 2 C -0.079288 3 C -0.141888 4 C 0.191552 5 C -0.243014 6 C -0.058300 7 H 0.151140 8 H 0.153602 9 H 0.143519 10 C -0.101522 11 C -0.529613 12 H 0.161784 13 H 0.142548 14 H 0.173591 15 O -0.645447 16 S 1.191531 17 O -0.621893 18 H 0.173327 19 H 0.147420 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.055446 2 C 0.064231 3 C -0.141888 4 C 0.191552 5 C -0.081230 6 C 0.084247 10 C 0.197038 11 C -0.182696 15 O -0.645447 16 S 1.191531 17 O -0.621893 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4336 Y= 1.3977 Z= 2.4956 Tot= 2.8930 N-N= 3.410620665433D+02 E-N=-6.107043220592D+02 KE=-3.438851037946D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166873 -0.910244 2 O -1.097431 -1.073341 3 O -1.081540 -0.901464 4 O -1.015898 -1.014811 5 O -0.989765 -1.004420 6 O -0.902934 -0.910539 7 O -0.846321 -0.860950 8 O -0.773031 -0.778208 9 O -0.746391 -0.663241 10 O -0.713355 -0.678522 11 O -0.633003 -0.623532 12 O -0.610605 -0.581180 13 O -0.591271 -0.608800 14 O -0.564090 -0.457028 15 O -0.542227 -0.411858 16 O -0.534580 -0.438540 17 O -0.527144 -0.524044 18 O -0.517157 -0.439403 19 O -0.510290 -0.510905 20 O -0.496221 -0.483939 21 O -0.478662 -0.444150 22 O -0.454123 -0.442672 23 O -0.439601 -0.332747 24 O -0.433487 -0.429635 25 O -0.424429 -0.287691 26 O -0.399858 -0.381537 27 O -0.378279 -0.372103 28 O -0.341875 -0.293108 29 O -0.310620 -0.335643 30 V -0.035469 -0.293179 31 V -0.008135 -0.172465 32 V 0.022674 -0.138759 33 V 0.031840 -0.272281 34 V 0.045120 -0.197329 35 V 0.093211 -0.224269 36 V 0.104192 -0.046674 37 V 0.140924 -0.216701 38 V 0.143111 -0.210924 39 V 0.158658 -0.229720 40 V 0.169283 -0.198195 41 V 0.181688 -0.213871 42 V 0.187314 -0.207650 43 V 0.193705 -0.211952 44 V 0.206814 -0.223421 45 V 0.208169 -0.236792 46 V 0.212831 -0.253322 47 V 0.214350 -0.248322 48 V 0.214706 -0.242275 49 V 0.223194 -0.221078 50 V 0.224976 -0.220833 51 V 0.226758 -0.233531 52 V 0.233130 -0.242233 53 V 0.284572 -0.064572 54 V 0.294009 -0.120917 55 V 0.300050 -0.096021 56 V 0.305200 -0.103163 57 V 0.335978 -0.038827 Total kinetic energy from orbitals=-3.438851037946D+01 1|1| IMPERIAL COLLEGE-CHWS-277|FTS|RPM6|ZDO|C8H8O2S1|NW1315|21-Mar-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine pop=full gfprint||Title Card Required||0,1|C,-1.5901600208 ,-1.2390108878,-0.0064095586|C,-2.4595946252,-0.2467906692,-0.30932604 11|C,-3.6167784459,-0.4772691742,-1.1686294482|C,-3.843925102,-1.83091 19502,-1.6672595045|C,-2.8786870631,-2.8606822514,-1.291490188|C,-1.80 75494868,-2.5787898058,-0.5126573077|H,-5.2848748867,0.4932884304,-2.1 606107563|H,-0.7188600106,-1.0676090936,0.6219256559|H,-2.3199439172,0 .7655446742,0.0709180005|C,-4.5365966471,0.5145113893,-1.3758481067|C, -4.9949645206,-2.1669914371,-2.3386767368|H,-3.0574078245,-3.867788015 7,-1.6670243649|H,-1.0832612378,-3.3465348299,-0.2400405189|H,-5.19279 79392,-3.1874876337,-2.6414942113|O,-6.1590627136,-0.3999807828,-0.399 1252852|S,-6.4134054438,-1.8235673981,-0.5275977467|O,-6.1428200333,-2 .8968667473,0.3712481461|H,-5.5771009719,-1.4473904118,-2.9023681376|H ,-4.49935292,1.4570118248,-0.8431198901||Version=EM64W-G09RevD.01|Stat e=1-A|HF=-0.0054083|RMSD=8.030e-009|RMSF=3.971e-008|Dipole=0.1659559,0 .5309298,-0.9930215|PG=C01 [X(C8H8O2S1)]||@ The impersonal hand of government can never replace the helping hand of a neighbor. -- Hubert H. Humphrey Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 21 10:52:57 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Labs Year 3\Transition States\Exercise 3\DA ENDO TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.5901600208,-1.2390108878,-0.0064095586 C,0,-2.4595946252,-0.2467906692,-0.3093260411 C,0,-3.6167784459,-0.4772691742,-1.1686294482 C,0,-3.843925102,-1.8309119502,-1.6672595045 C,0,-2.8786870631,-2.8606822514,-1.291490188 C,0,-1.8075494868,-2.5787898058,-0.5126573077 H,0,-5.2848748867,0.4932884304,-2.1606107563 H,0,-0.7188600106,-1.0676090936,0.6219256559 H,0,-2.3199439172,0.7655446742,0.0709180005 C,0,-4.5365966471,0.5145113893,-1.3758481067 C,0,-4.9949645206,-2.1669914371,-2.3386767368 H,0,-3.0574078245,-3.8677880157,-1.6670243649 H,0,-1.0832612378,-3.3465348299,-0.2400405189 H,0,-5.1927979392,-3.1874876337,-2.6414942113 O,0,-6.1590627136,-0.3999807828,-0.3991252852 S,0,-6.4134054438,-1.8235673981,-0.5275977467 O,0,-6.1428200333,-2.8968667473,0.3712481461 H,0,-5.5771009719,-1.4473904118,-2.9023681376 H,0,-4.49935292,1.4570118248,-0.8431198901 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3536 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4486 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0878 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4597 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0904 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4603 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3684 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4606 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3743 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.354 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0896 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0901 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0845 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.1599 calculate D2E/DX2 analytically ! ! R15 R(10,15) 2.103 calculate D2E/DX2 analytically ! ! R16 R(10,19) 1.0833 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0827 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.0837 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4518 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4259 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2221 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.8865 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.89 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.683 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.35 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.9641 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.0789 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.5031 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.0339 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.5738 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.5861 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4497 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6003 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.0388 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3609 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.8151 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.6621 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.5221 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 123.997 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 97.648 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 122.2076 calculate D2E/DX2 analytically ! ! A22 A(7,10,19) 113.3652 calculate D2E/DX2 analytically ! ! A23 A(15,10,19) 100.1638 calculate D2E/DX2 analytically ! ! A24 A(4,11,14) 121.3445 calculate D2E/DX2 analytically ! ! A25 A(4,11,18) 122.7956 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 112.4718 calculate D2E/DX2 analytically ! ! A27 A(7,15,16) 113.8455 calculate D2E/DX2 analytically ! ! A28 A(10,15,16) 121.3623 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 130.471 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.3381 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.3025 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.102 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.2574 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0887 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.7911 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.4885 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.2139 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.9554 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 174.9149 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -178.6584 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -5.6989 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.1696 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 171.6863 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -174.09 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -1.2341 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 165.7129 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) -113.413 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) -6.2548 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -21.5377 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) 59.3364 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) 166.4947 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.1752 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 179.9087 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -173.1163 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 6.9677 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -175.355 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,18) 26.9975 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,14) -2.7019 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -160.3494 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 0.8433 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -179.4658 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.2442 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.4466 calculate D2E/DX2 analytically ! ! D35 D(3,10,15,16) -39.9512 calculate D2E/DX2 analytically ! ! D36 D(19,10,15,16) -164.7306 calculate D2E/DX2 analytically ! ! D37 D(7,15,16,17) 134.3307 calculate D2E/DX2 analytically ! ! D38 D(10,15,16,17) 102.0751 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 -1.590160 -1.239011 -0.006410 2 6 0 -2.459595 -0.246791 -0.309326 3 6 0 -3.616778 -0.477269 -1.168629 4 6 0 -3.843925 -1.830912 -1.667260 5 6 0 -2.878687 -2.860682 -1.291490 6 6 0 -1.807549 -2.578790 -0.512657 7 1 0 -5.284875 0.493288 -2.160611 8 1 0 -0.718860 -1.067609 0.621926 9 1 0 -2.319944 0.765545 0.070918 10 6 0 -4.536597 0.514511 -1.375848 11 6 0 -4.994965 -2.166991 -2.338677 12 1 0 -3.057408 -3.867788 -1.667024 13 1 0 -1.083261 -3.346535 -0.240041 14 1 0 -5.192798 -3.187488 -2.641494 15 8 0 -6.159063 -0.399981 -0.399125 16 16 0 -6.413405 -1.823567 -0.527598 17 8 0 -6.142820 -2.896867 0.371248 18 1 0 -5.577101 -1.447390 -2.902368 19 1 0 -4.499353 1.457012 -0.843120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353579 0.000000 3 C 2.457272 1.459656 0.000000 4 C 2.861508 2.503956 1.460334 0.000000 5 C 2.437530 2.823599 2.498106 1.460587 0.000000 6 C 1.448638 2.429964 2.849561 2.457489 1.354024 7 H 4.614365 3.457916 2.169920 2.778784 4.218321 8 H 1.087818 2.138020 3.457242 3.948295 3.397223 9 H 2.134668 1.090372 2.182394 3.476401 3.913805 10 C 3.692112 2.455807 1.368442 2.462869 3.761345 11 C 4.230049 3.772736 2.474585 1.374279 2.460983 12 H 3.438157 3.913099 3.472306 2.183455 1.089600 13 H 2.180180 3.392272 3.938740 3.457648 2.136622 14 H 4.870239 4.642963 3.463878 2.146832 2.698967 15 O 4.661874 3.703727 2.657314 3.002597 4.196693 16 S 4.886414 4.262216 3.169316 2.810892 3.762097 17 O 4.859817 4.588271 3.821853 3.252182 3.663410 18 H 4.932109 4.228966 2.791030 2.162517 3.445832 19 H 4.053644 2.710810 2.150892 3.452424 4.633581 6 7 8 9 10 6 C 0.000000 7 H 4.923942 0.000000 8 H 2.180869 5.570225 0.000000 9 H 3.433319 3.720841 2.495502 0.000000 10 C 4.214417 1.084538 4.590133 2.658891 0.000000 11 C 3.696423 2.681948 5.315908 4.643452 2.885758 12 H 2.134532 4.921811 4.306867 5.003206 4.634364 13 H 1.090113 6.007195 2.463590 4.305262 5.303137 14 H 4.045042 3.713198 5.929580 5.589001 3.967021 15 O 4.867830 2.159853 5.575310 4.039582 2.103017 16 S 4.667386 3.050923 5.858389 4.880384 3.115855 17 O 4.435880 4.317352 5.729604 5.302626 4.155695 18 H 4.604378 2.098055 6.013933 4.934226 2.694805 19 H 4.862377 1.811516 4.776211 2.462400 1.083279 11 12 13 14 15 11 C 0.000000 12 H 2.664198 0.000000 13 H 4.593149 2.491032 0.000000 14 H 1.082704 2.443827 4.762412 0.000000 15 O 2.870420 4.822190 5.871222 3.705682 0.000000 16 S 2.325924 4.091436 5.550906 2.796197 1.451824 17 O 3.032158 3.823220 5.116152 3.172321 2.613078 18 H 1.083723 3.705840 5.557817 1.801023 2.775243 19 H 3.951673 5.577770 5.925154 5.028558 2.529860 16 17 18 19 16 S 0.000000 17 O 1.425872 0.000000 18 H 2.545673 3.624580 0.000000 19 H 3.811214 4.809567 3.719892 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.778593 0.149016 -0.766924 2 6 0 -1.935854 1.173640 -0.498386 3 6 0 -0.762745 0.998578 0.352358 4 6 0 -0.489681 -0.335162 0.880705 5 6 0 -1.427869 -1.401924 0.541389 6 6 0 -2.515610 -1.170973 -0.231179 7 1 0 0.886616 2.042030 1.300708 8 1 0 -3.661610 0.279150 -1.388770 9 1 0 -2.109942 2.171806 -0.901213 10 6 0 0.129292 2.021916 0.524642 11 6 0 0.678337 -0.620520 1.546248 12 1 0 -1.214939 -2.393823 0.938915 13 1 0 -3.219644 -1.966251 -0.476566 14 1 0 0.909954 -1.627010 1.871179 15 8 0 1.767313 1.132257 -0.449049 16 16 0 2.065502 -0.279613 -0.289365 17 8 0 1.817053 -1.382092 -1.158805 18 1 0 1.244991 0.129554 2.085460 19 1 0 0.057937 2.949604 -0.030153 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575050 0.8107513 0.6888730 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.250779097635 0.281599291604 -1.449276017478 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 -3.658233895882 2.217858799728 -0.941813873914 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 -1.441379353802 1.887038410157 0.665859654084 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 -0.925363155560 -0.633363950582 1.664292179867 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 -2.698280676930 -2.649252834652 1.023076262031 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 -4.753813449285 -2.212817523332 -0.436864526780 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 1.675462004088 3.858878174984 2.457981905420 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -6.919440685878 0.527517563749 -2.624394355879 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 -3.987212686921 4.104118691442 -1.703045633368 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 0.244327181534 3.820867455747 0.991428982841 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 1.281870645902 -1.172612678121 2.921986011786 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -2.295902792462 -4.523669654038 1.774292316213 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -6.084244768061 -3.715675398782 -0.900578498424 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 1.719564280765 -3.074603408926 3.536015855212 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O15 Shell 15 SP 6 bf 39 - 42 3.339738251925 2.139656131057 -0.848580328971 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 S16 Shell 16 SPD 6 bf 43 - 51 3.903233423779 -0.528392639006 -0.546820621778 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 O17 Shell 17 SP 6 bf 52 - 55 3.433733365740 -2.611774910051 -2.189824715762 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 2.352692114620 0.244821156053 3.940947721448 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 0.109485622016 5.573943508267 -0.056981038926 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0620665433 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs Year 3\Transition States\Exercise 3\DA ENDO 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) = -0.540825148676E-02 A.U. after 2 cycles NFock= 1 Conv=0.15D-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 electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.02D-01 Max=4.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.74D-02 Max=8.74D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.71D-02 Max=2.46D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.80D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.34D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.81D-04 Max=3.15D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.91D-05 Max=9.23D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.75D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.29D-06 Max=1.00D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.41D-06 Max=2.62D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=6.32D-07 Max=5.56D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.27D-07 Max=9.94D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.43D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.30D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74639 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56409 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37828 -0.34188 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00814 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14092 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28457 0.29401 Alpha virt. eigenvalues -- 0.30005 0.30520 0.33598 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98976 1 1 C 1S 0.01504 0.27694 -0.16401 0.36626 0.17673 2 1PX 0.00851 0.09260 -0.04629 0.03901 0.04929 3 1PY -0.00031 -0.00294 0.00635 -0.04770 0.13498 4 1PZ 0.00494 0.06168 -0.03270 0.03947 -0.00471 5 2 C 1S 0.02353 0.30724 -0.15146 0.14489 0.38240 6 1PX 0.01036 0.03228 0.00478 -0.13181 0.03105 7 1PY -0.00767 -0.09033 0.05328 -0.10975 0.01349 8 1PZ 0.00674 0.04647 -0.01384 -0.05438 0.01746 9 3 C 1S 0.06816 0.38382 -0.10969 -0.27890 0.29209 10 1PX 0.02353 -0.01062 0.04870 -0.16612 -0.03749 11 1PY -0.01771 -0.05940 0.03623 -0.04586 0.19155 12 1PZ 0.00482 -0.00585 0.01388 -0.08309 -0.08855 13 4 C 1S 0.09723 0.38046 -0.12677 -0.27199 -0.30996 14 1PX 0.03425 -0.03685 0.04713 -0.15042 -0.04022 15 1PY 0.00677 0.03570 0.01151 -0.08261 0.18563 16 1PZ -0.00917 -0.04392 0.02569 -0.06012 -0.06058 17 5 C 1S 0.03679 0.30299 -0.16231 0.15000 -0.36708 18 1PX 0.01453 -0.00724 0.01903 -0.15422 -0.04001 19 1PY 0.01570 0.10460 -0.04556 -0.00651 -0.01963 20 1PZ 0.00064 -0.03300 0.02463 -0.09604 -0.01961 21 6 C 1S 0.01744 0.28019 -0.16934 0.37492 -0.15799 22 1PX 0.00948 0.07614 -0.03872 0.01536 -0.08770 23 1PY 0.00541 0.07248 -0.03900 0.06649 0.07889 24 1PZ 0.00376 0.03008 -0.01485 -0.00704 -0.07869 25 7 H 1S 0.02620 0.08192 0.01764 -0.15044 0.09582 26 8 H 1S 0.00299 0.07872 -0.04974 0.13847 0.07087 27 9 H 1S 0.00664 0.09597 -0.04540 0.03482 0.17745 28 10 C 1S 0.04406 0.20568 -0.00363 -0.33845 0.31399 29 1PX 0.00053 -0.05322 0.03963 0.04410 -0.08910 30 1PY -0.02947 -0.08543 0.00445 0.08566 -0.03170 31 1PZ -0.00117 -0.00996 0.00107 -0.01455 -0.04007 32 11 C 1S 0.09885 0.18263 -0.02666 -0.30870 -0.30686 33 1PX 0.00115 -0.08344 0.03498 0.07196 0.09603 34 1PY 0.01570 0.03645 0.01516 -0.05434 0.02753 35 1PZ -0.04585 -0.04854 0.01271 0.04141 0.04128 36 12 H 1S 0.01327 0.09189 -0.05032 0.03753 -0.16769 37 13 H 1S 0.00366 0.08044 -0.05199 0.14333 -0.06412 38 14 H 1S 0.03501 0.05693 -0.01691 -0.10553 -0.14018 39 15 O 1S 0.39511 0.16919 0.59367 0.15447 0.03065 40 1PX 0.02485 -0.01491 0.04288 0.05874 -0.02198 41 1PY -0.23577 -0.03172 -0.17858 -0.06509 0.01467 42 1PZ 0.00747 0.03343 0.04028 -0.03086 0.00264 43 16 S 1S 0.62511 -0.05900 0.05843 0.03922 -0.00586 44 1PX -0.12197 -0.02339 -0.01398 0.03445 0.01738 45 1PY 0.01079 0.16724 0.42121 0.08142 -0.00054 46 1PZ -0.18347 0.09979 0.09834 -0.05423 -0.04740 47 1D 0 -0.02558 -0.00853 -0.03372 -0.01125 -0.00119 48 1D+1 0.01121 -0.00766 -0.00702 0.00485 0.00459 49 1D-1 0.04962 -0.02977 -0.05370 -0.00611 0.00755 50 1D+2 -0.08189 0.00795 -0.02462 -0.01970 -0.00526 51 1D-2 -0.00388 -0.01390 -0.03385 -0.00481 -0.00161 52 17 O 1S 0.47508 -0.28190 -0.47893 -0.02376 0.05897 53 1PX 0.02956 -0.02665 -0.03268 0.00838 0.00905 54 1PY 0.22481 -0.07528 -0.09054 0.00981 0.01409 55 1PZ 0.14907 -0.05982 -0.10117 -0.01354 -0.00149 56 18 H 1S 0.04545 0.07305 0.00803 -0.13946 -0.09544 57 19 H 1S 0.01078 0.06884 -0.00174 -0.11758 0.14625 6 7 8 9 10 O O O O O Eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74639 -0.71335 1 1 C 1S -0.26366 0.30220 0.10913 0.16770 -0.18833 2 1PX -0.03378 -0.11956 -0.06544 -0.05363 0.07109 3 1PY -0.20567 -0.15400 -0.22695 0.06319 -0.09169 4 1PZ 0.03406 -0.03767 0.02126 -0.05287 0.07414 5 2 C 1S -0.30083 -0.17143 -0.28633 -0.07348 0.10648 6 1PX 0.13936 -0.14439 0.05281 -0.15106 0.18572 7 1PY 0.06896 -0.04313 -0.17302 -0.07632 0.08888 8 1PZ 0.07017 -0.08815 0.08590 -0.08115 0.10134 9 3 C 1S 0.10889 -0.19990 0.21729 -0.14606 0.16045 10 1PX 0.13705 0.17437 0.10163 0.08221 -0.11980 11 1PY 0.14116 0.14449 -0.25721 -0.06325 0.03446 12 1PZ 0.04170 0.06552 0.14592 0.06734 -0.08917 13 4 C 1S -0.13617 -0.18340 0.20362 0.16174 -0.13088 14 1PX -0.14826 0.22227 -0.01403 -0.04674 0.09432 15 1PY 0.01979 -0.00031 0.30596 -0.10001 0.13131 16 1PZ -0.08519 0.12751 -0.08086 0.02868 0.05403 17 5 C 1S 0.28025 -0.19861 -0.29883 0.04901 -0.12705 18 1PX -0.16265 -0.12120 -0.01987 0.15538 -0.18487 19 1PY -0.05310 -0.07509 0.18804 0.06583 -0.06200 20 1PZ -0.08803 -0.06445 -0.06074 0.09165 -0.09873 21 6 C 1S 0.30188 0.27570 0.10343 -0.14674 0.19183 22 1PX 0.08464 -0.16802 -0.14115 0.00150 -0.04886 23 1PY -0.14293 0.05061 0.14544 0.10890 -0.12682 24 1PZ 0.09581 -0.12550 -0.13064 -0.02701 0.00519 25 7 H 1S 0.15464 0.19283 -0.06936 0.12477 -0.16429 26 8 H 1S -0.12726 0.19353 0.05822 0.12450 -0.15392 27 9 H 1S -0.12568 -0.06556 -0.24986 -0.04251 0.05752 28 10 C 1S 0.36729 0.27447 -0.15001 0.12079 -0.20912 29 1PX -0.01727 0.09132 -0.02567 0.14434 -0.10422 30 1PY -0.00272 0.05760 -0.17512 0.07432 -0.11821 31 1PZ -0.00293 0.05002 0.04926 0.02347 -0.07159 32 11 C 1S -0.33200 0.31789 -0.16511 -0.09024 0.23976 33 1PX 0.02960 0.09550 -0.07814 -0.16668 0.10617 34 1PY 0.00327 0.02338 0.14302 -0.01677 0.00501 35 1PZ 0.01045 0.05888 -0.08026 -0.02334 0.13811 36 12 H 1S 0.11608 -0.07447 -0.25268 0.02461 -0.06669 37 13 H 1S 0.15052 0.18170 0.05571 -0.11079 0.16354 38 14 H 1S -0.14841 0.15592 -0.17932 -0.06040 0.15028 39 15 O 1S 0.05732 -0.05197 -0.03150 0.41804 0.29726 40 1PX -0.03521 -0.04908 0.00430 -0.07434 -0.01832 41 1PY 0.03715 0.03395 -0.03243 0.25307 0.15718 42 1PZ 0.00896 0.05785 -0.01114 -0.02187 -0.04155 43 16 S 1S -0.04023 0.03297 -0.00697 -0.41634 -0.31013 44 1PX 0.01674 -0.03053 -0.00519 -0.01563 -0.02092 45 1PY 0.00276 -0.03433 0.01493 -0.00275 -0.00061 46 1PZ -0.05380 0.07897 -0.02598 -0.08777 -0.00340 47 1D 0 -0.00179 0.00710 -0.00204 -0.00191 0.00133 48 1D+1 0.00519 -0.00551 0.00104 0.00489 -0.00107 49 1D-1 0.00822 0.00405 0.00035 0.01273 -0.00115 50 1D+2 -0.00410 0.01051 0.00028 -0.00766 -0.00642 51 1D-2 -0.00227 0.00062 -0.00223 -0.00006 0.00124 52 17 O 1S 0.06568 -0.01846 -0.00127 0.40032 0.31365 53 1PX 0.00669 -0.00848 -0.00029 -0.03161 -0.03585 54 1PY 0.00565 -0.00714 0.00759 -0.14192 -0.15212 55 1PZ -0.01140 0.02218 -0.01048 -0.13650 -0.11188 56 18 H 1S -0.13516 0.20957 -0.07440 -0.10493 0.18002 57 19 H 1S 0.16776 0.13581 -0.17390 0.08565 -0.13452 11 12 13 14 15 O O O O O Eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56409 -0.54223 1 1 C 1S -0.03858 -0.03063 -0.19098 -0.01699 -0.01867 2 1PX 0.30360 0.01605 0.14047 -0.04011 -0.10127 3 1PY 0.00764 0.30611 -0.03166 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0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.852580 Mulliken charges: 1 1 C -0.209048 2 C -0.079288 3 C -0.141888 4 C 0.191552 5 C -0.243014 6 C -0.058300 7 H 0.151140 8 H 0.153602 9 H 0.143519 10 C -0.101522 11 C -0.529613 12 H 0.161784 13 H 0.142548 14 H 0.173591 15 O -0.645447 16 S 1.191531 17 O -0.621893 18 H 0.173327 19 H 0.147420 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.055446 2 C 0.064231 3 C -0.141888 4 C 0.191552 5 C -0.081230 6 C 0.084247 10 C 0.197038 11 C -0.182696 15 O -0.645447 16 S 1.191531 17 O -0.621893 APT charges: 1 1 C -0.388824 2 C 0.002263 3 C -0.389263 4 C 0.421770 5 C -0.377283 6 C 0.092183 7 H 0.133652 8 H 0.194629 9 H 0.161268 10 C 0.035345 11 C -0.820279 12 H 0.181020 13 H 0.172866 14 H 0.226170 15 O -0.518863 16 S 1.084106 17 O -0.584842 18 H 0.186403 19 H 0.187672 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.194196 2 C 0.163530 3 C -0.389263 4 C 0.421770 5 C -0.196263 6 C 0.265049 10 C 0.356669 11 C -0.407706 15 O -0.518863 16 S 1.084106 17 O -0.584842 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4336 Y= 1.3977 Z= 2.4956 Tot= 2.8930 N-N= 3.410620665433D+02 E-N=-6.107043220698D+02 KE=-3.438851037636D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166873 -0.910244 2 O -1.097431 -1.073341 3 O -1.081540 -0.901464 4 O -1.015898 -1.014811 5 O -0.989765 -1.004420 6 O -0.902934 -0.910539 7 O -0.846321 -0.860950 8 O -0.773031 -0.778208 9 O -0.746391 -0.663241 10 O -0.713355 -0.678522 11 O -0.633003 -0.623532 12 O -0.610605 -0.581180 13 O -0.591271 -0.608800 14 O -0.564090 -0.457028 15 O -0.542227 -0.411858 16 O -0.534580 -0.438540 17 O -0.527144 -0.524044 18 O -0.517157 -0.439403 19 O -0.510290 -0.510905 20 O -0.496221 -0.483939 21 O -0.478662 -0.444150 22 O -0.454123 -0.442672 23 O -0.439601 -0.332747 24 O -0.433487 -0.429635 25 O -0.424429 -0.287691 26 O -0.399858 -0.381537 27 O -0.378279 -0.372103 28 O -0.341875 -0.293108 29 O -0.310620 -0.335643 30 V -0.035469 -0.293179 31 V -0.008135 -0.172465 32 V 0.022674 -0.138759 33 V 0.031840 -0.272281 34 V 0.045120 -0.197329 35 V 0.093211 -0.224269 36 V 0.104192 -0.046674 37 V 0.140924 -0.216701 38 V 0.143111 -0.210924 39 V 0.158658 -0.229720 40 V 0.169283 -0.198195 41 V 0.181688 -0.213871 42 V 0.187314 -0.207650 43 V 0.193705 -0.211952 44 V 0.206814 -0.223421 45 V 0.208169 -0.236792 46 V 0.212831 -0.253322 47 V 0.214350 -0.248322 48 V 0.214706 -0.242275 49 V 0.223194 -0.221078 50 V 0.224976 -0.220833 51 V 0.226758 -0.233531 52 V 0.233130 -0.242233 53 V 0.284572 -0.064572 54 V 0.294009 -0.120917 55 V 0.300050 -0.096021 56 V 0.305200 -0.103163 57 V 0.335978 -0.038827 Total kinetic energy from orbitals=-3.438851037636D+01 Exact polarizability: 132.263 0.514 127.163 18.906 -2.748 59.994 Approx polarizability: 99.473 5.277 124.268 19.028 1.582 50.910 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 --- -333.5407 -1.3243 -0.5849 -0.0214 0.4043 0.9065 Low frequencies --- 1.9039 63.4747 84.1258 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2404599 16.0799240 44.7140195 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 -- -333.5407 63.4747 84.1258 Red. masses -- 7.0649 7.4400 5.2916 Frc consts -- 0.4631 0.0177 0.0221 IR Inten -- 32.7138 1.6158 0.0351 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.21 0.11 0.18 -0.06 -0.01 -0.01 2 6 0.05 -0.01 0.01 -0.16 0.09 0.15 0.06 -0.07 -0.16 3 6 0.03 -0.07 -0.04 -0.06 0.01 -0.02 0.01 -0.06 -0.08 4 6 0.00 0.00 -0.06 -0.03 -0.02 -0.10 -0.06 -0.05 -0.01 5 6 0.01 0.02 0.02 -0.03 -0.01 -0.15 -0.20 0.02 0.17 6 6 -0.01 0.02 0.01 -0.12 0.06 0.00 -0.22 0.04 0.20 7 1 -0.05 0.00 0.14 0.04 -0.05 -0.12 -0.09 -0.04 0.05 8 1 0.00 0.04 0.04 -0.30 0.18 0.32 -0.03 -0.01 -0.04 9 1 0.05 0.00 0.02 -0.21 0.12 0.26 0.18 -0.11 -0.32 10 6 0.32 -0.17 -0.22 -0.01 -0.02 -0.07 -0.01 -0.06 -0.03 11 6 0.22 -0.01 -0.26 -0.03 -0.04 -0.10 -0.05 -0.08 -0.05 12 1 0.00 0.02 0.02 0.04 -0.05 -0.29 -0.30 0.05 0.31 13 1 0.00 0.01 0.02 -0.13 0.07 -0.01 -0.34 0.10 0.38 14 1 0.15 -0.02 -0.25 -0.03 -0.06 -0.15 -0.08 -0.09 -0.04 15 8 -0.30 0.10 0.15 -0.08 -0.04 -0.14 0.11 0.04 0.13 16 16 -0.09 0.01 0.13 0.10 0.02 0.04 0.08 0.02 0.00 17 8 -0.03 0.05 0.02 0.42 -0.14 0.16 0.17 0.14 -0.16 18 1 -0.03 -0.04 0.06 -0.07 -0.06 -0.03 0.01 -0.10 -0.09 19 1 0.44 -0.26 -0.40 -0.04 0.00 -0.04 0.04 -0.06 -0.05 4 5 6 A A A Frequencies -- 115.1385 176.7742 224.0160 Red. masses -- 6.5563 8.9273 4.8682 Frc consts -- 0.0512 0.1644 0.1439 IR Inten -- 2.6427 1.3605 19.2365 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.02 -0.17 0.03 -0.04 -0.02 -0.02 0.03 0.06 2 6 0.16 0.01 -0.05 -0.11 0.05 0.09 0.02 -0.01 0.08 3 6 0.03 -0.01 0.13 -0.08 0.11 0.06 0.07 -0.07 -0.01 4 6 -0.03 -0.02 0.13 -0.03 0.15 0.10 -0.07 -0.05 0.12 5 6 -0.10 0.03 0.15 0.06 0.08 0.07 -0.04 -0.06 -0.03 6 6 0.02 0.04 -0.02 0.14 -0.03 -0.08 0.02 -0.03 -0.09 7 1 0.02 -0.08 0.20 -0.03 0.19 -0.09 0.15 -0.06 -0.15 8 1 0.32 0.01 -0.36 0.04 -0.10 -0.05 -0.08 0.10 0.16 9 1 0.25 0.00 -0.11 -0.24 0.07 0.18 0.00 0.03 0.16 10 6 0.04 -0.03 0.19 -0.03 0.11 -0.09 0.20 -0.15 -0.20 11 6 -0.02 -0.08 0.06 -0.01 0.16 0.08 -0.20 -0.03 0.31 12 1 -0.25 0.06 0.29 0.09 0.10 0.12 -0.03 -0.08 -0.09 13 1 -0.01 0.08 -0.03 0.27 -0.11 -0.19 0.08 -0.03 -0.24 14 1 -0.02 -0.10 0.00 -0.04 0.19 0.19 -0.21 -0.01 0.37 15 8 -0.28 0.01 -0.18 -0.10 -0.16 0.18 0.05 0.06 -0.11 16 16 -0.08 0.07 -0.10 -0.10 -0.18 0.03 -0.02 0.06 -0.01 17 8 0.21 -0.10 0.04 0.31 0.05 -0.38 0.01 0.11 -0.06 18 1 0.08 -0.12 0.01 0.01 0.20 0.00 -0.14 -0.01 0.19 19 1 0.06 0.00 0.23 -0.01 0.03 -0.22 0.27 -0.22 -0.34 7 8 9 A A A Frequencies -- 242.6941 295.1943 304.7206 Red. masses -- 3.9086 14.1869 9.0959 Frc consts -- 0.1356 0.7284 0.4976 IR Inten -- 0.1964 60.1302 71.1409 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 -0.13 -0.02 -0.04 0.03 0.07 -0.04 -0.02 2 6 -0.14 0.04 0.16 -0.05 -0.01 0.05 0.01 -0.01 0.07 3 6 -0.10 0.02 0.11 0.01 0.01 -0.04 0.06 0.02 0.03 4 6 -0.09 0.02 0.09 -0.04 0.04 0.02 0.04 -0.02 -0.04 5 6 -0.15 0.05 0.16 -0.02 0.00 0.04 -0.01 -0.01 0.05 6 6 0.03 -0.03 -0.12 0.04 -0.06 -0.06 0.01 -0.03 0.02 7 1 0.07 -0.01 -0.14 -0.09 0.07 0.09 0.18 0.11 -0.26 8 1 0.14 -0.07 -0.27 -0.07 -0.02 0.11 0.12 -0.04 -0.09 9 1 -0.27 0.09 0.36 -0.15 0.01 0.15 -0.04 0.00 0.11 10 6 0.02 -0.04 -0.09 0.09 -0.02 -0.09 -0.04 0.09 -0.04 11 6 0.04 -0.04 -0.13 -0.03 0.01 -0.03 0.08 -0.18 -0.16 12 1 -0.28 0.10 0.37 -0.02 0.03 0.10 -0.06 0.02 0.14 13 1 0.12 -0.07 -0.25 0.12 -0.09 -0.15 -0.03 -0.01 0.07 14 1 0.05 -0.07 -0.24 -0.01 0.00 -0.07 0.02 -0.27 -0.36 15 8 0.08 0.01 -0.03 0.27 0.22 0.48 0.34 0.09 -0.25 16 16 0.12 0.01 -0.01 -0.21 0.09 -0.32 -0.31 0.01 0.18 17 8 -0.06 0.01 0.03 0.15 -0.34 0.22 0.12 0.06 -0.02 18 1 0.07 -0.08 -0.11 0.10 0.00 -0.15 0.05 -0.33 0.09 19 1 0.04 -0.09 -0.18 0.20 -0.09 -0.21 -0.22 0.11 0.02 10 11 12 A A A Frequencies -- 348.7864 420.3165 434.7323 Red. masses -- 2.7517 2.6373 2.5784 Frc consts -- 0.1972 0.2745 0.2871 IR Inten -- 15.2705 2.7062 9.3393 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.01 -0.04 -0.07 0.10 -0.08 0.08 0.10 2 6 0.05 -0.01 0.01 -0.03 -0.02 -0.09 0.06 -0.01 -0.05 3 6 0.05 0.01 0.03 0.01 0.13 -0.09 0.09 -0.11 -0.12 4 6 0.06 0.01 0.04 -0.06 0.15 -0.01 0.03 -0.07 0.03 5 6 0.03 0.03 -0.01 0.03 0.06 0.06 -0.10 0.02 0.13 6 6 0.02 0.02 0.01 0.07 -0.10 -0.03 0.09 0.01 -0.15 7 1 -0.04 0.44 -0.24 0.01 -0.21 0.20 -0.11 0.07 0.03 8 1 0.02 0.04 0.02 -0.16 -0.09 0.26 -0.29 0.19 0.41 9 1 0.06 -0.01 -0.01 -0.10 -0.07 -0.17 0.07 0.03 0.02 10 6 -0.10 0.17 -0.16 0.11 0.02 0.09 -0.10 0.02 0.02 11 6 -0.02 -0.24 0.05 -0.11 -0.11 -0.05 0.08 0.02 -0.02 12 1 0.03 0.01 -0.04 0.12 0.10 0.12 -0.26 0.04 0.27 13 1 0.02 0.02 0.02 0.22 -0.19 -0.15 0.26 -0.05 -0.46 14 1 -0.17 -0.34 -0.15 -0.32 -0.22 -0.22 0.11 0.07 0.12 15 8 -0.09 -0.02 0.07 -0.02 -0.01 -0.03 -0.01 -0.01 -0.01 16 16 0.03 0.01 -0.02 0.02 0.00 0.01 -0.01 0.00 0.01 17 8 -0.03 0.00 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 18 1 0.12 -0.43 0.14 0.06 -0.33 0.07 0.09 0.11 -0.14 19 1 -0.29 0.05 -0.34 0.32 0.10 0.21 -0.21 0.04 0.08 13 14 15 A A A Frequencies -- 448.0502 490.0982 558.0273 Red. masses -- 2.8207 4.8933 6.7870 Frc consts -- 0.3336 0.6925 1.2452 IR Inten -- 6.1143 0.6697 1.6887 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.04 0.07 -0.16 0.05 -0.14 0.22 0.12 0.12 2 6 0.09 -0.05 -0.12 -0.17 0.04 -0.10 -0.02 0.34 -0.11 3 6 -0.11 0.01 0.19 -0.15 -0.10 -0.08 -0.15 -0.04 -0.07 4 6 -0.12 0.03 0.21 0.16 0.04 0.11 -0.14 -0.07 -0.05 5 6 0.02 -0.01 -0.06 0.13 0.16 0.02 0.11 -0.30 0.15 6 6 0.00 0.01 -0.03 0.11 0.18 0.05 0.24 0.08 0.14 7 1 -0.08 0.11 0.02 -0.14 -0.40 0.09 -0.13 -0.12 -0.07 8 1 -0.09 0.07 0.10 -0.16 -0.12 -0.15 0.17 -0.14 0.13 9 1 0.36 -0.14 -0.46 -0.10 0.08 -0.02 -0.01 0.31 -0.13 10 6 -0.03 -0.02 -0.02 -0.07 -0.21 0.00 -0.12 -0.10 -0.07 11 6 0.06 0.03 -0.07 0.13 -0.12 0.13 -0.14 -0.03 -0.10 12 1 0.19 -0.09 -0.37 0.05 0.11 -0.03 0.13 -0.30 0.09 13 1 0.13 -0.04 -0.23 0.16 0.07 0.18 0.10 0.23 0.00 14 1 0.17 0.00 -0.23 -0.02 -0.21 -0.01 -0.11 -0.03 -0.13 15 8 0.06 0.01 -0.03 0.03 0.01 -0.01 0.00 0.00 0.01 16 16 0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 17 8 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 0.01 0.01 18 1 0.04 0.01 -0.02 0.27 -0.30 0.23 -0.14 -0.03 -0.10 19 1 0.07 -0.16 -0.26 0.12 -0.15 0.09 -0.07 -0.11 -0.10 16 17 18 A A A Frequencies -- 702.8760 711.0939 747.8100 Red. masses -- 1.1924 2.2615 1.1285 Frc consts -- 0.3471 0.6737 0.3718 IR Inten -- 23.6058 0.2228 5.8784 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.02 0.02 -0.01 -0.04 -0.01 0.00 0.01 2 6 -0.01 0.00 -0.01 -0.02 0.01 0.03 -0.01 0.01 0.01 3 6 -0.03 0.02 0.05 0.12 -0.05 -0.17 -0.03 0.02 0.04 4 6 0.02 -0.01 -0.04 -0.12 0.04 0.20 0.03 -0.01 -0.05 5 6 -0.01 0.01 0.02 0.00 -0.01 -0.01 -0.01 0.00 0.01 6 6 0.01 0.00 -0.01 -0.04 0.01 0.05 0.00 0.00 0.01 7 1 0.46 -0.23 -0.45 0.09 -0.10 -0.08 -0.12 0.07 0.12 8 1 0.05 -0.04 -0.10 0.12 -0.04 -0.18 0.06 -0.03 -0.10 9 1 0.17 -0.08 -0.27 -0.13 0.06 0.22 0.06 -0.03 -0.11 10 6 0.04 -0.04 -0.05 0.00 0.02 0.00 0.00 0.00 0.01 11 6 0.00 -0.01 0.00 0.02 -0.01 -0.06 0.01 -0.05 -0.03 12 1 0.01 0.00 0.00 0.32 -0.15 -0.53 0.05 -0.02 -0.07 13 1 0.10 -0.04 -0.13 0.04 -0.01 -0.08 0.06 -0.03 -0.09 14 1 -0.06 0.02 0.11 -0.10 0.02 0.10 -0.35 0.08 0.59 15 8 -0.02 0.00 0.03 -0.01 -0.01 0.01 0.01 0.01 -0.01 16 16 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 17 8 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.01 0.01 18 1 0.03 0.01 -0.06 0.28 -0.02 -0.30 0.35 0.04 -0.49 19 1 -0.36 0.21 0.41 -0.17 0.17 0.29 0.15 -0.09 -0.18 19 20 21 A A A Frequencies -- 812.5987 821.9250 853.9989 Red. masses -- 1.2638 5.8127 2.9232 Frc consts -- 0.4917 2.3136 1.2561 IR Inten -- 41.5137 3.1832 32.6337 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.05 0.28 -0.04 0.20 0.06 -0.01 0.03 2 6 -0.04 0.02 0.05 0.02 0.23 -0.06 0.10 -0.08 0.08 3 6 0.02 -0.01 -0.05 -0.10 -0.03 -0.05 -0.01 -0.14 0.01 4 6 0.03 -0.01 -0.05 0.10 0.05 0.06 -0.06 0.10 -0.07 5 6 -0.03 0.01 0.05 -0.10 0.17 -0.12 0.05 0.16 0.00 6 6 -0.03 0.01 0.04 -0.22 -0.26 -0.08 0.03 0.03 0.01 7 1 -0.16 0.05 0.15 -0.13 -0.29 -0.03 -0.12 0.15 0.03 8 1 0.33 -0.13 -0.48 0.26 0.07 0.19 0.06 0.13 0.06 9 1 0.17 -0.07 -0.26 -0.10 0.16 -0.13 0.15 -0.03 0.18 10 6 -0.01 0.02 0.01 -0.11 -0.11 -0.05 -0.07 -0.13 0.01 11 6 0.00 0.00 0.03 0.14 0.00 0.09 -0.10 0.07 -0.07 12 1 0.13 -0.05 -0.20 0.01 0.23 0.01 0.17 0.18 0.00 13 1 0.27 -0.12 -0.43 -0.28 -0.16 -0.11 0.10 -0.05 0.08 14 1 0.11 -0.02 -0.13 0.04 -0.05 0.02 -0.55 -0.02 0.03 15 8 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 0.13 -0.02 16 16 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 -0.03 0.01 17 8 0.00 -0.02 -0.01 0.00 0.01 0.00 -0.01 -0.08 -0.05 18 1 -0.20 0.00 0.24 0.30 -0.15 0.12 -0.11 -0.12 0.17 19 1 0.09 -0.02 -0.06 -0.02 -0.05 0.05 -0.52 -0.14 0.02 22 23 24 A A A Frequencies -- 894.0861 898.2641 948.7415 Red. masses -- 2.8681 1.9791 1.5131 Frc consts -- 1.3509 0.9408 0.8024 IR Inten -- 59.2774 44.1601 4.0277 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.07 -0.05 0.02 0.05 -0.05 0.02 0.00 2 6 -0.02 0.05 -0.11 -0.06 0.03 0.05 -0.03 0.04 -0.08 3 6 -0.04 0.06 0.05 0.03 0.00 -0.05 0.02 -0.01 0.00 4 6 0.03 -0.04 -0.01 -0.04 0.01 0.09 0.02 0.02 0.00 5 6 -0.07 -0.05 0.08 0.04 -0.08 -0.08 -0.01 -0.08 -0.02 6 6 -0.04 -0.01 0.02 0.03 -0.02 -0.07 -0.04 -0.02 0.02 7 1 0.01 0.10 0.04 -0.10 0.00 0.11 0.22 0.48 -0.12 8 1 -0.26 0.01 0.33 0.15 -0.08 -0.25 0.04 -0.12 -0.15 9 1 -0.31 0.12 0.20 0.23 -0.10 -0.41 -0.16 0.09 0.12 10 6 0.05 0.06 0.00 0.01 0.05 -0.01 0.07 -0.04 0.09 11 6 0.07 -0.05 0.05 0.04 0.00 0.01 0.04 0.09 0.02 12 1 0.19 -0.19 -0.42 -0.35 0.06 0.46 -0.10 -0.04 0.11 13 1 0.03 -0.02 -0.17 -0.26 0.12 0.30 0.03 -0.02 -0.17 14 1 0.03 0.02 0.30 -0.09 -0.01 0.10 -0.28 -0.07 -0.16 15 8 -0.01 0.21 -0.02 -0.01 0.12 -0.02 0.00 -0.01 0.00 16 16 0.04 -0.04 0.03 0.02 -0.03 0.02 0.00 0.00 0.00 17 8 -0.02 -0.13 -0.09 -0.01 -0.08 -0.05 0.00 0.00 0.00 18 1 -0.20 0.02 0.25 0.10 -0.07 0.04 0.34 -0.27 0.13 19 1 -0.08 0.15 0.16 -0.01 0.14 0.15 -0.32 -0.21 -0.22 25 26 27 A A A Frequencies -- 958.9931 962.0443 985.2737 Red. masses -- 1.5530 1.5214 1.6856 Frc consts -- 0.8415 0.8296 0.9641 IR Inten -- 3.9129 2.9379 2.9918 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.06 -0.03 0.02 0.05 0.07 -0.03 -0.11 2 6 0.00 0.03 -0.08 0.10 -0.07 -0.06 -0.05 0.02 0.06 3 6 0.02 0.00 0.00 -0.04 0.02 0.03 0.01 -0.01 -0.02 4 6 -0.03 -0.01 0.04 0.00 0.00 0.00 -0.01 0.00 0.02 5 6 0.05 0.09 -0.06 0.03 -0.05 -0.06 0.06 -0.01 -0.09 6 6 0.00 -0.01 0.02 -0.04 0.04 0.05 -0.08 0.03 0.13 7 1 0.14 0.24 -0.09 -0.10 -0.36 0.03 0.00 0.05 0.01 8 1 0.14 -0.19 -0.22 0.19 0.03 -0.25 -0.27 0.09 0.41 9 1 -0.23 0.09 0.17 -0.25 0.10 0.49 0.16 -0.07 -0.25 10 6 0.03 -0.03 0.05 -0.04 0.03 -0.07 0.01 0.00 0.01 11 6 -0.03 -0.12 -0.02 0.00 0.02 0.01 -0.01 -0.01 0.00 12 1 -0.06 0.16 0.22 -0.22 0.03 0.27 -0.21 0.10 0.34 13 1 0.13 -0.11 0.03 0.17 -0.03 -0.33 0.36 -0.16 -0.51 14 1 0.39 0.10 0.21 -0.10 -0.02 -0.04 0.07 0.01 -0.02 15 8 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.01 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 17 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 18 1 -0.37 0.34 -0.22 0.13 -0.08 0.00 0.01 0.04 -0.08 19 1 -0.19 -0.11 -0.11 0.22 0.16 0.17 -0.03 -0.01 -0.01 28 29 30 A A A Frequencies -- 1037.4683 1054.7832 1106.1979 Red. masses -- 1.3557 1.2913 1.7957 Frc consts -- 0.8597 0.8464 1.2946 IR Inten -- 112.2614 6.1899 5.1999 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.10 0.11 -0.09 2 6 0.00 0.01 -0.01 0.01 -0.01 0.01 0.01 0.06 -0.01 3 6 0.00 0.00 0.00 0.02 -0.01 -0.04 0.02 -0.02 0.02 4 6 -0.03 0.01 0.04 0.00 0.00 0.01 0.01 0.04 0.00 5 6 0.01 -0.02 -0.01 0.00 0.00 0.00 0.03 -0.05 0.03 6 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.04 -0.16 0.02 7 1 -0.02 0.01 0.03 0.50 -0.29 -0.47 -0.02 -0.05 0.00 8 1 -0.01 -0.01 0.01 0.01 0.04 0.01 -0.03 0.32 -0.11 9 1 -0.02 0.01 0.00 0.04 -0.02 -0.02 0.46 0.25 0.25 10 6 0.00 0.02 0.00 -0.09 0.03 0.08 -0.01 0.01 -0.01 11 6 0.09 -0.01 -0.08 0.01 0.01 -0.02 0.00 -0.02 0.00 12 1 -0.07 0.00 0.07 0.00 0.00 -0.01 0.50 0.15 0.30 13 1 0.00 0.01 -0.04 0.00 0.00 0.00 0.07 -0.27 0.12 14 1 -0.39 0.06 0.52 -0.08 0.00 0.05 0.05 0.02 0.04 15 8 0.02 -0.07 0.00 -0.02 0.04 0.01 0.00 0.00 0.00 16 16 0.00 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 17 8 0.01 0.04 0.03 -0.01 -0.04 -0.03 0.00 0.00 0.00 18 1 -0.46 -0.05 0.56 -0.05 -0.01 0.08 -0.05 0.03 0.00 19 1 -0.01 0.03 0.03 0.43 -0.23 -0.41 0.05 0.02 0.02 31 32 33 A A A Frequencies -- 1167.2166 1185.7576 1194.5108 Red. masses -- 1.3588 13.5004 1.0618 Frc consts -- 1.0907 11.1838 0.8926 IR Inten -- 6.2887 185.3536 2.8639 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.01 -0.07 0.03 0.00 -0.03 0.01 0.01 0.01 0.00 3 6 -0.05 0.05 -0.06 0.00 0.05 0.00 -0.02 0.03 -0.02 4 6 0.02 0.08 0.00 0.01 0.01 0.01 -0.01 -0.04 0.00 5 6 0.01 -0.06 0.02 0.01 -0.01 0.00 0.02 0.00 0.01 6 6 -0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 7 1 0.02 0.05 -0.02 -0.21 0.15 0.18 0.01 0.04 0.00 8 1 0.13 0.54 -0.07 0.07 0.31 -0.04 0.14 0.62 -0.08 9 1 -0.27 -0.17 -0.14 -0.22 -0.11 -0.12 -0.25 -0.09 -0.15 10 6 0.00 -0.04 0.02 0.04 -0.07 -0.04 0.01 0.00 0.01 11 6 0.01 -0.05 0.01 0.00 -0.01 -0.03 0.00 0.01 0.00 12 1 0.28 0.06 0.16 0.05 0.03 0.07 -0.24 -0.12 -0.12 13 1 -0.31 0.38 -0.31 -0.06 0.08 -0.05 0.34 -0.41 0.34 14 1 0.18 0.03 0.09 -0.01 0.03 0.13 -0.02 -0.01 -0.01 15 8 0.00 0.01 0.00 0.06 -0.34 0.05 0.00 0.00 0.00 16 16 0.00 -0.01 -0.01 0.01 0.40 0.16 0.00 -0.01 0.00 17 8 0.00 0.02 0.01 -0.10 -0.45 -0.35 0.00 0.01 0.01 18 1 -0.05 0.04 -0.02 0.01 0.01 -0.04 0.03 -0.03 0.02 19 1 -0.16 -0.09 -0.07 -0.16 0.01 0.11 -0.03 -0.01 -0.01 34 35 36 A A A Frequencies -- 1272.7791 1307.3461 1322.7613 Red. masses -- 1.3230 1.1621 1.1883 Frc consts -- 1.2628 1.1702 1.2250 IR Inten -- 1.4720 20.4069 25.6491 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 0.01 0.01 0.01 0.01 -0.05 0.02 2 6 0.00 0.03 -0.01 0.04 -0.02 0.03 -0.03 -0.01 -0.02 3 6 0.06 -0.05 0.06 -0.03 0.04 -0.03 -0.04 -0.03 -0.02 4 6 -0.04 -0.10 0.00 -0.04 0.02 -0.03 -0.03 -0.06 -0.01 5 6 -0.01 0.03 -0.01 -0.03 -0.03 -0.01 0.01 0.04 0.00 6 6 -0.01 0.03 -0.01 -0.01 0.04 -0.01 0.01 0.02 0.00 7 1 -0.01 -0.08 0.01 -0.03 -0.14 0.03 0.12 0.58 -0.16 8 1 -0.03 -0.08 0.00 -0.03 -0.19 0.03 0.07 0.20 -0.01 9 1 -0.54 -0.19 -0.31 0.08 0.00 0.05 0.20 0.07 0.11 10 6 -0.01 0.03 -0.02 0.00 0.00 0.01 -0.02 -0.02 0.00 11 6 -0.01 0.03 -0.01 -0.02 0.00 -0.01 -0.02 0.01 -0.01 12 1 0.57 0.27 0.30 0.07 0.03 0.04 0.08 0.06 0.04 13 1 0.05 -0.04 0.04 0.14 -0.15 0.13 -0.05 0.10 -0.06 14 1 -0.07 0.00 -0.02 0.52 0.24 0.34 0.14 0.08 0.10 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.09 -0.11 0.05 0.30 -0.44 0.26 0.13 -0.20 0.10 19 1 0.10 0.05 0.03 -0.18 -0.08 -0.12 0.47 0.22 0.32 37 38 39 A A A Frequencies -- 1359.2616 1382.5843 1446.7291 Red. masses -- 1.8925 1.9372 6.5340 Frc consts -- 2.0601 2.1817 8.0575 IR Inten -- 5.7096 10.9787 22.7803 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 0.00 -0.04 0.13 -0.06 0.06 -0.16 0.08 2 6 0.09 -0.04 0.07 0.05 0.03 0.03 -0.20 0.03 -0.15 3 6 -0.08 0.04 -0.07 0.06 -0.06 0.05 0.23 -0.24 0.22 4 6 0.04 0.09 0.01 0.04 0.09 -0.01 0.11 0.36 -0.02 5 6 -0.08 -0.10 -0.02 0.05 0.02 0.03 -0.16 -0.18 -0.06 6 6 -0.04 0.06 -0.04 0.01 -0.13 0.04 0.00 0.18 -0.05 7 1 0.06 0.42 -0.13 0.00 0.18 -0.07 -0.02 -0.11 0.01 8 1 -0.08 -0.42 0.06 -0.09 -0.17 -0.01 0.15 0.39 -0.01 9 1 -0.13 -0.11 -0.05 -0.46 -0.17 -0.25 0.01 0.05 0.00 10 6 -0.04 -0.07 0.00 -0.06 -0.06 -0.02 -0.05 0.00 -0.03 11 6 0.06 -0.03 0.04 -0.07 0.00 -0.05 -0.05 -0.03 -0.03 12 1 0.20 0.04 0.12 -0.42 -0.20 -0.22 0.05 -0.02 0.04 13 1 0.25 -0.31 0.25 -0.13 0.06 -0.10 0.26 -0.20 0.23 14 1 -0.14 -0.11 -0.10 0.23 0.15 0.15 0.23 0.12 0.10 15 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.15 0.24 -0.11 0.04 -0.16 0.09 -0.06 0.04 -0.02 19 1 0.24 0.08 0.20 0.26 0.08 0.18 0.22 0.05 0.11 40 41 42 A A A Frequencies -- 1575.2396 1650.1215 1661.8497 Red. masses -- 8.4143 9.6651 9.8385 Frc consts -- 12.3016 15.5055 16.0090 IR Inten -- 116.1827 76.1545 9.7627 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.08 0.02 0.04 0.02 0.02 0.21 0.40 0.03 2 6 -0.14 -0.11 -0.05 0.04 0.00 0.02 -0.24 -0.29 -0.08 3 6 0.21 0.38 0.00 -0.35 -0.30 -0.11 -0.15 -0.17 -0.03 4 6 0.34 -0.20 0.24 0.43 -0.04 0.24 -0.08 0.02 -0.04 5 6 -0.16 0.00 -0.10 0.06 -0.05 0.06 -0.31 0.07 -0.22 6 6 0.09 -0.02 0.06 -0.13 0.04 -0.10 0.31 -0.18 0.25 7 1 -0.21 0.06 0.01 0.18 -0.04 0.10 0.11 -0.02 0.07 8 1 0.07 0.08 0.01 0.00 -0.11 0.04 0.17 0.10 0.09 9 1 0.19 0.03 0.11 -0.07 -0.03 -0.03 -0.03 -0.19 0.05 10 6 -0.13 -0.25 -0.05 0.23 0.27 0.06 0.14 0.16 0.04 11 6 -0.21 0.10 -0.21 -0.32 0.07 -0.20 0.08 -0.01 0.05 12 1 0.21 0.13 0.09 0.11 -0.01 0.06 -0.05 0.15 -0.07 13 1 0.08 -0.02 0.05 -0.01 -0.10 0.02 0.18 0.03 0.11 14 1 -0.13 0.13 0.02 0.01 0.19 0.00 0.00 -0.04 0.00 15 8 -0.04 0.06 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 16 16 0.00 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 -0.16 -0.15 0.15 -0.15 -0.15 -0.03 0.05 0.04 0.02 19 1 -0.08 -0.16 0.05 -0.07 0.14 -0.12 -0.01 0.08 -0.06 43 44 45 A A A Frequencies -- 1735.5484 2708.0642 2717.0953 Red. masses -- 9.6086 1.0961 1.0949 Frc consts -- 17.0523 4.7360 4.7625 IR Inten -- 37.1669 39.7844 50.7788 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.32 0.09 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.32 -0.29 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.09 0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.09 -0.03 -0.05 0.00 0.00 0.00 0.00 0.01 0.00 5 6 0.37 -0.01 0.24 0.00 0.00 0.00 0.00 -0.01 0.00 6 6 -0.34 0.07 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.01 0.02 0.56 0.06 0.56 -0.01 0.00 -0.01 8 1 0.08 -0.22 0.12 0.01 0.00 0.01 0.00 0.00 0.00 9 1 0.10 -0.13 0.10 -0.01 0.05 -0.02 0.00 0.01 0.00 10 6 -0.01 -0.02 0.00 -0.05 0.04 -0.07 0.00 0.00 0.00 11 6 0.02 -0.01 0.02 0.00 0.00 0.00 0.02 0.08 0.02 12 1 -0.04 -0.18 0.03 0.00 0.01 0.00 -0.01 0.06 -0.02 13 1 0.02 -0.26 0.08 0.00 0.00 0.00 -0.01 -0.02 0.00 14 1 0.00 -0.02 0.00 0.00 -0.01 0.00 0.16 -0.53 0.20 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.01 -0.01 0.00 -0.01 0.00 -0.44 -0.52 -0.42 19 1 0.01 -0.02 0.01 0.01 -0.53 0.29 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2744.2746 2747.3624 2756.1455 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7484 4.7575 4.7992 IR Inten -- 59.8556 53.2106 80.6080 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 -0.01 -0.01 0.00 0.03 0.00 0.02 2 6 0.00 -0.04 0.01 0.01 -0.05 0.02 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.03 0.01 -0.01 0.02 -0.01 0.01 -0.05 0.02 6 6 0.03 0.03 0.01 -0.03 -0.03 -0.01 -0.02 -0.03 0.00 7 1 -0.03 0.00 -0.03 -0.04 0.00 -0.04 -0.04 0.00 -0.04 8 1 0.30 -0.04 0.21 0.12 -0.02 0.08 -0.38 0.05 -0.27 9 1 -0.09 0.55 -0.22 -0.11 0.65 -0.26 -0.02 0.13 -0.05 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 12 1 -0.08 0.37 -0.15 0.07 -0.32 0.13 -0.15 0.69 -0.28 13 1 -0.37 -0.41 -0.13 0.38 0.43 0.13 0.25 0.28 0.09 14 1 -0.01 0.03 -0.01 0.00 0.00 0.00 0.02 -0.08 0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 0.02 0.02 -0.02 -0.02 -0.02 0.06 0.08 0.06 19 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 49 50 51 A A A Frequencies -- 2761.7790 2765.5194 2775.9026 Red. masses -- 1.0581 1.0733 1.0533 Frc consts -- 4.7550 4.8365 4.7822 IR Inten -- 212.2975 203.1423 125.4022 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.01 -0.05 0.00 -0.03 -0.01 0.00 -0.01 2 6 0.00 0.01 0.00 -0.01 0.02 -0.01 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.01 0.01 -0.02 0.01 0.00 -0.01 0.00 6 6 -0.01 -0.01 0.00 -0.02 -0.02 -0.01 -0.01 -0.01 0.00 7 1 0.38 0.01 0.40 -0.15 0.00 -0.15 -0.09 0.00 -0.10 8 1 0.23 -0.03 0.16 0.59 -0.08 0.41 0.10 -0.01 0.07 9 1 0.01 -0.07 0.03 0.05 -0.29 0.12 0.01 -0.08 0.03 10 6 -0.03 -0.05 0.00 0.01 0.02 0.00 0.01 0.01 0.00 11 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.04 -0.02 0.04 12 1 -0.04 0.17 -0.07 -0.05 0.22 -0.09 -0.03 0.15 -0.06 13 1 0.14 0.16 0.05 0.21 0.23 0.07 0.08 0.09 0.03 14 1 -0.02 0.08 -0.03 0.05 -0.21 0.07 -0.17 0.70 -0.23 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 -0.04 -0.03 0.10 0.13 0.09 -0.29 -0.39 -0.27 19 1 -0.04 0.61 -0.36 0.02 -0.24 0.14 0.01 -0.15 0.09 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 16 and mass 31.97207 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1088.830012226.010822619.84606 X 0.99948 0.01443 0.02897 Y -0.01347 0.99936 -0.03328 Z -0.02943 0.03288 0.99903 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07955 0.03891 0.03306 Rotational constants (GHZ): 1.65751 0.81075 0.68887 1 imaginary frequencies ignored. Zero-point vibrational energy 346559.1 (Joules/Mol) 82.82961 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.33 121.04 165.66 254.34 322.31 (Kelvin) 349.18 424.72 438.42 501.83 604.74 625.48 644.64 705.14 802.88 1011.28 1023.10 1075.93 1169.15 1182.57 1228.71 1286.39 1292.40 1365.03 1379.78 1384.17 1417.59 1492.68 1517.60 1591.57 1679.36 1706.04 1718.63 1831.24 1880.98 1903.16 1955.67 1989.23 2081.52 2266.42 2374.15 2391.03 2497.06 3896.30 3909.29 3948.39 3952.84 3965.47 3973.58 3978.96 3993.90 Zero-point correction= 0.131997 (Hartree/Particle) Thermal correction to Energy= 0.142192 Thermal correction to Enthalpy= 0.143136 Thermal correction to Gibbs Free Energy= 0.095968 Sum of electronic and zero-point Energies= 0.126589 Sum of electronic and thermal Energies= 0.136783 Sum of electronic and thermal Enthalpies= 0.137727 Sum of electronic and thermal Free Energies= 0.090559 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.227 38.187 99.274 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.449 32.226 27.779 Vibration 1 0.597 1.972 4.346 Vibration 2 0.601 1.960 3.792 Vibration 3 0.608 1.937 3.180 Vibration 4 0.628 1.871 2.362 Vibration 5 0.649 1.804 1.926 Vibration 6 0.659 1.775 1.783 Vibration 7 0.689 1.683 1.444 Vibration 8 0.696 1.665 1.391 Vibration 9 0.726 1.578 1.172 Vibration 10 0.783 1.426 0.891 Vibration 11 0.795 1.395 0.843 Vibration 12 0.807 1.365 0.802 Vibration 13 0.846 1.272 0.683 Vibration 14 0.914 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.721237D-44 -44.141922 -101.640531 Total V=0 0.373704D+17 16.572528 38.159657 Vib (Bot) 0.933977D-58 -58.029664 -133.618239 Vib (Bot) 1 0.325195D+01 0.512145 1.179256 Vib (Bot) 2 0.244644D+01 0.388534 0.894633 Vib (Bot) 3 0.177684D+01 0.249649 0.574839 Vib (Bot) 4 0.113745D+01 0.055934 0.128792 Vib (Bot) 5 0.881491D+00 -0.054782 -0.126140 Vib (Bot) 6 0.806938D+00 -0.093160 -0.214509 Vib (Bot) 7 0.645975D+00 -0.189785 -0.436995 Vib (Bot) 8 0.622434D+00 -0.205907 -0.474117 Vib (Bot) 9 0.529392D+00 -0.276223 -0.636026 Vib (Bot) 10 0.417654D+00 -0.379183 -0.873102 Vib (Bot) 11 0.399312D+00 -0.398688 -0.918013 Vib (Bot) 12 0.383346D+00 -0.416409 -0.958817 Vib (Bot) 13 0.338283D+00 -0.470720 -1.083873 Vib (Bot) 14 0.279056D+00 -0.554308 -1.276342 Vib (V=0) 0.483934D+03 2.684786 6.181949 Vib (V=0) 1 0.379017D+01 0.578659 1.332411 Vib (V=0) 2 0.299701D+01 0.476688 1.097615 Vib (V=0) 3 0.234585D+01 0.370301 0.852649 Vib (V=0) 4 0.174250D+01 0.241172 0.555320 Vib (V=0) 5 0.151342D+01 0.179960 0.414374 Vib (V=0) 6 0.144929D+01 0.161155 0.371073 Vib (V=0) 7 0.131687D+01 0.119544 0.275261 Vib (V=0) 8 0.129839D+01 0.113405 0.261124 Vib (V=0) 9 0.122819D+01 0.089264 0.205539 Vib (V=0) 10 0.115149D+01 0.061259 0.141054 Vib (V=0) 11 0.113988D+01 0.056860 0.130925 Vib (V=0) 12 0.113004D+01 0.053095 0.122256 Vib (V=0) 13 0.110368D+01 0.042845 0.098654 Vib (V=0) 14 0.107260D+01 0.030438 0.070087 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.902045D+06 5.955228 13.712419 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000002 0.000000007 -0.000000011 2 6 -0.000000011 -0.000000035 0.000000031 3 6 0.000000055 -0.000000020 -0.000000066 4 6 -0.000000013 0.000000021 -0.000000089 5 6 0.000000006 -0.000000006 0.000000004 6 6 0.000000010 0.000000015 -0.000000010 7 1 -0.000000031 -0.000000068 0.000000057 8 1 0.000000007 0.000000003 -0.000000008 9 1 -0.000000015 -0.000000008 0.000000019 10 6 -0.000000056 0.000000013 0.000000033 11 6 -0.000000002 -0.000000038 0.000000135 12 1 -0.000000015 -0.000000004 0.000000019 13 1 -0.000000005 0.000000001 0.000000003 14 1 0.000000009 -0.000000006 -0.000000018 15 8 -0.000000067 0.000000064 0.000000014 16 16 0.000000135 0.000000046 -0.000000059 17 8 -0.000000031 0.000000027 -0.000000023 18 1 0.000000013 0.000000007 -0.000000039 19 1 0.000000009 -0.000000017 0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000135 RMS 0.000000040 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 0.000000183 RMS 0.000000037 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 --- -0.03911 0.00558 0.00702 0.00854 0.01075 Eigenvalues --- 0.01451 0.01751 0.01964 0.02274 0.02311 Eigenvalues --- 0.02664 0.02763 0.02888 0.03060 0.03299 Eigenvalues --- 0.03445 0.06440 0.07426 0.08136 0.08681 Eigenvalues --- 0.09753 0.10323 0.10870 0.10939 0.11148 Eigenvalues --- 0.11329 0.13955 0.14789 0.14969 0.16478 Eigenvalues --- 0.19684 0.24027 0.26150 0.26251 0.26429 Eigenvalues --- 0.26930 0.27280 0.27437 0.28033 0.28419 Eigenvalues --- 0.31185 0.40347 0.41842 0.44152 0.46895 Eigenvalues --- 0.49350 0.60787 0.64173 0.67700 0.70873 Eigenvalues --- 0.89976 Eigenvectors required to have negative eigenvalues: R15 D28 D20 D17 D30 1 -0.70901 0.30531 -0.29619 -0.25694 0.23903 R14 R19 A29 R9 D29 1 -0.17501 0.14836 -0.13240 0.12583 -0.11688 Angle between quadratic step and forces= 60.00 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55789 0.00000 0.00000 0.00000 0.00000 2.55789 R2 2.73753 0.00000 0.00000 0.00000 0.00000 2.73753 R3 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R4 2.75835 0.00000 0.00000 0.00000 0.00000 2.75835 R5 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R6 2.75963 0.00000 0.00000 0.00000 0.00000 2.75963 R7 2.58598 0.00000 0.00000 0.00000 0.00000 2.58598 R8 2.76011 0.00000 0.00000 0.00000 0.00000 2.76011 R9 2.59701 0.00000 0.00000 0.00000 0.00000 2.59701 R10 2.55873 0.00000 0.00000 0.00000 0.00000 2.55873 R11 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R12 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R13 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R14 4.08153 0.00000 0.00000 0.00000 0.00000 4.08153 R15 3.97413 0.00000 0.00000 0.00000 0.00000 3.97413 R16 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R17 2.04601 0.00000 0.00000 0.00000 0.00000 2.04602 R18 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R19 2.74355 0.00000 0.00000 0.00000 0.00000 2.74355 R20 2.69451 0.00000 0.00000 0.00000 0.00000 2.69451 A1 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A2 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A3 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A4 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A5 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A6 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 A7 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 A8 2.10318 0.00000 0.00000 0.00000 0.00000 2.10318 A9 2.11244 0.00000 0.00000 0.00000 0.00000 2.11244 A10 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A11 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A12 2.10224 0.00000 0.00000 0.00000 0.00000 2.10224 A13 2.12233 0.00000 0.00000 0.00000 0.00000 2.12233 A14 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A15 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A16 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A17 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A18 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A19 2.16416 0.00000 0.00000 0.00000 0.00000 2.16416 A20 1.70428 0.00000 0.00000 0.00000 0.00000 1.70428 A21 2.13293 0.00000 0.00000 0.00000 0.00000 2.13293 A22 1.97860 0.00000 0.00000 0.00000 0.00000 1.97860 A23 1.74819 0.00000 0.00000 0.00000 0.00000 1.74819 A24 2.11786 0.00000 0.00000 0.00000 0.00000 2.11786 A25 2.14319 0.00000 0.00000 0.00000 0.00000 2.14319 A26 1.96300 0.00000 0.00000 0.00000 0.00000 1.96300 A27 1.98698 0.00000 0.00000 0.00000 0.00000 1.98698 A28 2.11817 0.00000 0.00000 0.00000 0.00000 2.11817 A29 2.27715 0.00000 0.00000 0.00000 0.00000 2.27715 D1 -0.02335 0.00000 0.00000 0.00000 0.00000 -0.02336 D2 3.12942 0.00000 0.00000 0.00000 0.00000 3.12942 D3 3.12592 0.00000 0.00000 0.00000 0.00000 3.12592 D4 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00449 D5 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D6 -3.13795 0.00000 0.00000 0.00000 0.00000 -3.13795 D7 3.13267 0.00000 0.00000 0.00000 0.00000 3.13267 D8 -0.00373 0.00000 0.00000 0.00000 0.00000 -0.00373 D9 0.03413 0.00000 0.00000 0.00000 0.00000 0.03413 D10 3.05284 0.00000 0.00000 0.00000 0.00000 3.05284 D11 -3.11818 0.00000 0.00000 0.00000 0.00000 -3.11818 D12 -0.09946 0.00000 0.00000 0.00000 0.00000 -0.09946 D13 -0.02041 0.00000 0.00000 0.00000 0.00000 -0.02041 D14 2.99649 0.00000 0.00000 0.00000 0.00000 2.99649 D15 -3.03844 0.00000 0.00000 0.00000 0.00000 -3.03844 D16 -0.02154 0.00000 0.00000 0.00000 0.00000 -0.02154 D17 2.89224 0.00000 0.00000 0.00000 0.00000 2.89224 D18 -1.97943 0.00000 0.00000 0.00000 0.00000 -1.97943 D19 -0.10917 0.00000 0.00000 0.00000 0.00000 -0.10917 D20 -0.37590 0.00000 0.00000 0.00000 0.00000 -0.37590 D21 1.03562 0.00000 0.00000 0.00000 0.00000 1.03562 D22 2.90588 0.00000 0.00000 0.00000 0.00000 2.90588 D23 -0.00306 0.00000 0.00000 0.00000 0.00000 -0.00306 D24 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D25 -3.02145 0.00000 0.00000 0.00000 0.00000 -3.02145 D26 0.12161 0.00000 0.00000 0.00000 0.00000 0.12161 D27 -3.06052 0.00000 0.00000 0.00000 0.00000 -3.06052 D28 0.47120 0.00000 0.00000 0.00000 0.00000 0.47120 D29 -0.04716 0.00000 0.00000 0.00000 0.00000 -0.04716 D30 -2.79862 0.00000 0.00000 0.00000 0.00000 -2.79862 D31 0.01472 0.00000 0.00000 0.00000 0.00000 0.01472 D32 -3.13227 0.00000 0.00000 0.00000 0.00000 -3.13227 D33 -3.12840 0.00000 0.00000 0.00000 0.00000 -3.12840 D34 0.00779 0.00000 0.00000 0.00000 0.00000 0.00780 D35 -0.69728 0.00000 0.00000 0.00000 0.00000 -0.69728 D36 -2.87509 0.00000 0.00000 0.00000 0.00000 -2.87509 D37 2.34451 0.00000 0.00000 0.00000 0.00000 2.34451 D38 1.78155 0.00000 0.00000 0.00000 0.00000 1.78155 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000007 0.001800 YES RMS Displacement 0.000002 0.001200 YES Predicted change in Energy=-7.371683D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3536 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4597 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0904 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3684 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4606 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3743 -DE/DX = 0.0 ! ! R10 R(5,6) 1.354 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0896 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0901 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0845 -DE/DX = 0.0 ! ! R14 R(7,15) 2.1599 -DE/DX = 0.0 ! ! R15 R(10,15) 2.103 -DE/DX = 0.0 ! ! R16 R(10,19) 1.0833 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0827 -DE/DX = 0.0 ! ! R18 R(11,18) 1.0837 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4518 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2221 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.8865 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.89 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.683 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.35 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.9641 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.0789 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.5031 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.0339 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.5738 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.5861 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4497 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6003 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.0388 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3609 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8151 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.6621 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.5221 -DE/DX = 0.0 ! ! A19 A(3,10,7) 123.997 -DE/DX = 0.0 ! ! A20 A(3,10,15) 97.648 -DE/DX = 0.0 ! ! A21 A(3,10,19) 122.2076 -DE/DX = 0.0 ! ! A22 A(7,10,19) 113.3652 -DE/DX = 0.0 ! ! A23 A(15,10,19) 100.1638 -DE/DX = 0.0 ! ! A24 A(4,11,14) 121.3445 -DE/DX = 0.0 ! ! A25 A(4,11,18) 122.7956 -DE/DX = 0.0 ! ! A26 A(14,11,18) 112.4718 -DE/DX = 0.0 ! ! A27 A(7,15,16) 113.8455 -DE/DX = 0.0 ! ! A28 A(10,15,16) 121.3623 -DE/DX = 0.0 ! ! A29 A(15,16,17) 130.471 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.3381 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.3025 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.102 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.2574 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0887 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.7911 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.4885 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.2139 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.9554 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 174.9149 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -178.6584 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -5.6989 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.1696 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 171.6863 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -174.09 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -1.2341 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 165.7129 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) -113.413 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -6.2548 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -21.5377 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) 59.3364 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 166.4947 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.1752 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.9087 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -173.1163 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 6.9677 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -175.355 -DE/DX = 0.0 ! ! D28 D(3,4,11,18) 26.9975 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) -2.7019 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -160.3494 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 0.8433 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -179.4658 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.2442 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.4466 -DE/DX = 0.0 ! ! D35 D(3,10,15,16) -39.9512 -DE/DX = 0.0 ! ! D36 D(19,10,15,16) -164.7306 -DE/DX = 0.0 ! ! D37 D(7,15,16,17) 134.3307 -DE/DX = 0.0 ! ! 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,0.,0.,-0.00000001,-0.00000002,0.00000001,0.00000003,0.00000007,-0.000 00006,0.,0.,0.,0.00000002,0.,-0.00000002,0.00000006,-0.00000001,-0.000 00003,0.,0.00000004,-0.00000014,0.00000002,0.,-0.00000002,0.,0.,0.,0., 0.,0.00000002,0.00000007,-0.00000006,-0.00000001,-0.00000014,-0.000000 05,0.00000006,0.00000003,-0.00000003,0.00000002,-0.00000001,0.,0.00000 004,0.,0.00000002,0.|||@ The impersonal hand of government can never replace the helping hand of a neighbor. -- Hubert H. Humphrey Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 21 10:53:00 2018.