Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 14428. 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 13-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experi ment\Tutorial\Method 3\Alternative Path\exo\TS_PM6.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 S -1.62768 0.02323 -0.44647 O -0.7571 -0.80749 -1.25168 O -2.06387 1.37007 -0.56806 C 0.54555 -2.04118 0.53609 C 1.06327 -1.34128 -0.52573 C 1.4355 0.08835 -0.38495 C 0.73365 0.83463 0.69276 C -0.22323 0.04753 1.49953 C -0.12232 -1.31774 1.57247 H 0.50241 -3.12572 0.5333 H 1.39514 -1.84928 -1.4325 H -0.8142 0.60625 2.22693 H -0.64454 -1.88045 2.34658 C 2.36378 0.63309 -1.18474 H 2.68554 1.66247 -1.1118 H 2.86574 0.08773 -1.97093 C 0.95661 2.13151 0.95579 H 1.65731 2.74189 0.40538 H 0.44629 2.67548 1.73716 Add virtual bond connecting atoms C5 and O2 Dist= 3.84D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4479 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4209 calculate D2E/DX2 analytically ! ! R3 R(2,5) 2.0312 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.3731 calculate D2E/DX2 analytically ! ! R5 R(4,9) 1.4295 calculate D2E/DX2 analytically ! ! R6 R(4,10) 1.0854 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.484 calculate D2E/DX2 analytically ! ! R8 R(5,11) 1.0911 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.4869 calculate D2E/DX2 analytically ! ! R10 R(6,14) 1.3409 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.4785 calculate D2E/DX2 analytically ! ! R12 R(7,17) 1.3419 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.3709 calculate D2E/DX2 analytically ! ! R14 R(8,12) 1.0911 calculate D2E/DX2 analytically ! ! R15 R(9,13) 1.0902 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.081 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0805 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.08 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.0802 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 132.9082 calculate D2E/DX2 analytically ! ! A2 A(1,2,5) 119.3988 calculate D2E/DX2 analytically ! ! A3 A(5,4,9) 118.6095 calculate D2E/DX2 analytically ! ! A4 A(5,4,10) 121.4885 calculate D2E/DX2 analytically ! ! A5 A(9,4,10) 119.2726 calculate D2E/DX2 analytically ! ! A6 A(2,5,4) 94.1535 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 90.3171 calculate D2E/DX2 analytically ! ! A8 A(2,5,11) 95.6196 calculate D2E/DX2 analytically ! ! A9 A(4,5,6) 120.8158 calculate D2E/DX2 analytically ! ! A10 A(4,5,11) 121.3354 calculate D2E/DX2 analytically ! ! A11 A(6,5,11) 116.8129 calculate D2E/DX2 analytically ! ! A12 A(5,6,7) 115.7128 calculate D2E/DX2 analytically ! ! A13 A(5,6,14) 120.559 calculate D2E/DX2 analytically ! ! A14 A(7,6,14) 123.7218 calculate D2E/DX2 analytically ! ! A15 A(6,7,8) 115.7081 calculate D2E/DX2 analytically ! ! A16 A(6,7,17) 123.2764 calculate D2E/DX2 analytically ! ! A17 A(8,7,17) 121.0009 calculate D2E/DX2 analytically ! ! A18 A(7,8,9) 120.7669 calculate D2E/DX2 analytically ! ! A19 A(7,8,12) 116.2128 calculate D2E/DX2 analytically ! ! A20 A(9,8,12) 120.9537 calculate D2E/DX2 analytically ! ! A21 A(4,9,8) 119.9869 calculate D2E/DX2 analytically ! ! A22 A(4,9,13) 118.5133 calculate D2E/DX2 analytically ! ! A23 A(8,9,13) 121.0991 calculate D2E/DX2 analytically ! ! A24 A(6,14,15) 123.5502 calculate D2E/DX2 analytically ! ! A25 A(6,14,16) 123.4042 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 113.0455 calculate D2E/DX2 analytically ! ! A27 A(7,17,18) 123.6467 calculate D2E/DX2 analytically ! ! A28 A(7,17,19) 123.3642 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 112.9875 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 110.2234 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,4) 62.6012 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,6) -58.332 calculate D2E/DX2 analytically ! ! D4 D(1,2,5,11) -175.3203 calculate D2E/DX2 analytically ! ! D5 D(9,4,5,2) -68.0516 calculate D2E/DX2 analytically ! ! D6 D(9,4,5,6) 24.8018 calculate D2E/DX2 analytically ! ! D7 D(9,4,5,11) -167.2098 calculate D2E/DX2 analytically ! ! D8 D(10,4,5,2) 102.7853 calculate D2E/DX2 analytically ! ! D9 D(10,4,5,6) -164.3614 calculate D2E/DX2 analytically ! ! D10 D(10,4,5,11) 3.627 calculate D2E/DX2 analytically ! ! D11 D(5,4,9,8) -0.6593 calculate D2E/DX2 analytically ! ! D12 D(5,4,9,13) 172.1561 calculate D2E/DX2 analytically ! ! D13 D(10,4,9,8) -171.7033 calculate D2E/DX2 analytically ! ! D14 D(10,4,9,13) 1.1121 calculate D2E/DX2 analytically ! ! D15 D(2,5,6,7) 70.6668 calculate D2E/DX2 analytically ! ! D16 D(2,5,6,14) -110.2239 calculate D2E/DX2 analytically ! ! D17 D(4,5,6,7) -24.3609 calculate D2E/DX2 analytically ! ! D18 D(4,5,6,14) 154.7483 calculate D2E/DX2 analytically ! ! D19 D(11,5,6,7) 167.1274 calculate D2E/DX2 analytically ! ! D20 D(11,5,6,14) -13.7634 calculate D2E/DX2 analytically ! ! D21 D(5,6,7,8) 1.1548 calculate D2E/DX2 analytically ! ! D22 D(5,6,7,17) 179.7769 calculate D2E/DX2 analytically ! ! D23 D(14,6,7,8) -177.923 calculate D2E/DX2 analytically ! ! D24 D(14,6,7,17) 0.6991 calculate D2E/DX2 analytically ! ! D25 D(5,6,14,15) -178.7525 calculate D2E/DX2 analytically ! ! D26 D(5,6,14,16) 1.4044 calculate D2E/DX2 analytically ! ! D27 D(7,6,14,15) 0.2826 calculate D2E/DX2 analytically ! ! D28 D(7,6,14,16) -179.5606 calculate D2E/DX2 analytically ! ! D29 D(6,7,8,9) 21.9858 calculate D2E/DX2 analytically ! ! D30 D(6,7,8,12) -174.2093 calculate D2E/DX2 analytically ! ! D31 D(17,7,8,9) -156.6703 calculate D2E/DX2 analytically ! ! D32 D(17,7,8,12) 7.1347 calculate D2E/DX2 analytically ! ! D33 D(6,7,17,18) 0.3861 calculate D2E/DX2 analytically ! ! D34 D(6,7,17,19) 179.8863 calculate D2E/DX2 analytically ! ! D35 D(8,7,17,18) 178.9377 calculate D2E/DX2 analytically ! ! D36 D(8,7,17,19) -1.5622 calculate D2E/DX2 analytically ! ! D37 D(7,8,9,4) -23.1653 calculate D2E/DX2 analytically ! ! D38 D(7,8,9,13) 164.2086 calculate D2E/DX2 analytically ! ! D39 D(12,8,9,4) 173.7992 calculate D2E/DX2 analytically ! ! D40 D(12,8,9,13) 1.1731 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.627677 0.023227 -0.446471 2 8 0 -0.757099 -0.807493 -1.251683 3 8 0 -2.063870 1.370071 -0.568055 4 6 0 0.545552 -2.041180 0.536092 5 6 0 1.063267 -1.341279 -0.525725 6 6 0 1.435503 0.088349 -0.384954 7 6 0 0.733651 0.834626 0.692758 8 6 0 -0.223226 0.047532 1.499532 9 6 0 -0.122318 -1.317744 1.572466 10 1 0 0.502409 -3.125722 0.533304 11 1 0 1.395141 -1.849275 -1.432500 12 1 0 -0.814195 0.606246 2.226932 13 1 0 -0.644543 -1.880454 2.346583 14 6 0 2.363781 0.633087 -1.184738 15 1 0 2.685537 1.662466 -1.111797 16 1 0 2.865740 0.087730 -1.970929 17 6 0 0.956606 2.131508 0.955788 18 1 0 1.657308 2.741886 0.405383 19 1 0 0.446286 2.675479 1.737155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.447884 0.000000 3 O 1.420928 2.629978 0.000000 4 C 3.154383 2.532790 4.434508 0.000000 5 C 3.018168 2.031176 4.139106 1.373079 0.000000 6 C 3.064490 2.522153 3.731213 2.485001 1.483985 7 C 2.744464 2.949532 3.114880 2.886206 2.515534 8 C 2.400000 2.930063 3.067898 2.425274 2.772278 9 C 2.853141 2.939238 3.946619 1.429504 2.410098 10 H 3.925953 3.185392 5.292536 1.085403 2.149498 11 H 3.689979 2.397945 4.803770 2.152669 1.091073 12 H 2.854601 3.755354 3.155482 3.422969 3.859383 13 H 3.520185 3.756519 4.590808 2.172565 3.384890 14 C 4.104717 3.437971 4.530732 3.663184 2.454334 15 H 4.661929 4.239341 4.789365 4.583892 3.463773 16 H 4.745411 3.800487 5.283324 4.025007 2.716540 17 C 3.617969 4.055544 3.467731 4.213839 3.777103 18 H 4.348320 4.601448 4.083702 4.912312 4.229903 19 H 4.012977 4.744721 3.649516 4.868190 4.651412 6 7 8 9 10 6 C 0.000000 7 C 1.486939 0.000000 8 C 2.510844 1.478518 0.000000 9 C 2.869738 2.477754 1.370941 0.000000 10 H 3.470463 3.970297 3.395539 2.176907 0.000000 11 H 2.203036 3.486777 3.848870 3.408083 2.508121 12 H 3.485872 2.191272 1.091108 2.146802 4.304580 13 H 3.957786 3.464999 2.147588 1.090238 2.480760 14 C 1.340930 2.494581 3.773697 4.193877 4.532661 15 H 2.137459 2.784169 4.229415 4.896016 5.513542 16 H 2.135625 3.492690 4.646227 4.843500 4.709861 17 C 2.490267 1.341938 2.455731 3.666294 5.293700 18 H 2.777605 2.138543 3.463108 4.583639 5.981553 19 H 3.489289 2.135903 2.722281 4.036863 5.925060 11 12 13 14 15 11 H 0.000000 12 H 4.929725 0.000000 13 H 4.294502 2.495351 0.000000 14 C 2.676148 4.662590 5.276185 0.000000 15 H 3.755036 4.950842 5.966750 1.080957 0.000000 16 H 2.490895 5.606498 5.902266 1.080497 1.802879 17 C 4.662925 2.660445 4.538042 2.967703 2.735710 18 H 4.952303 3.739963 5.516593 2.733976 2.127026 19 H 5.605394 2.471926 4.724176 4.047914 3.762575 16 17 18 19 16 H 0.000000 17 C 4.048147 0.000000 18 H 3.761876 1.080042 0.000000 19 H 5.128361 1.080215 1.801278 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 16 0 -1.627677 0.023228 -0.446471 2 8 0 -0.757100 -0.807492 -1.251683 3 8 0 -2.063869 1.370072 -0.568055 4 6 0 0.545551 -2.041180 0.536092 5 6 0 1.063266 -1.341280 -0.525725 6 6 0 1.435503 0.088348 -0.384954 7 6 0 0.733652 0.834625 0.692758 8 6 0 -0.223226 0.047532 1.499532 9 6 0 -0.122319 -1.317744 1.572466 10 1 0 0.502407 -3.125722 0.533304 11 1 0 1.395140 -1.849276 -1.432500 12 1 0 -0.814194 0.606247 2.226932 13 1 0 -0.644544 -1.880454 2.346583 14 6 0 2.363782 0.633085 -1.184738 15 1 0 2.685538 1.662464 -1.111797 16 1 0 2.865740 0.087728 -1.970929 17 6 0 0.956608 2.131507 0.955788 18 1 0 1.657310 2.741885 0.405383 19 1 0 0.446288 2.675479 1.737155 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2941615 1.0803238 0.9238616 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom S1 Shell 1 SPD 6 bf 1 - 9 -3.075863622345 0.043894858184 -0.843708023646 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 O2 Shell 2 SP 6 bf 10 - 13 -1.430710808143 -1.525939674805 -2.365338182560 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 O3 Shell 3 SP 6 bf 14 - 17 -3.900147015249 2.589061783130 -1.073468485787 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 C4 Shell 4 SP 6 bf 18 - 21 1.030941071566 -3.857272093744 1.013066954660 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 22 - 25 2.009281633253 -2.534651620942 -0.993476378582 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 26 - 29 2.712707766132 0.166953240823 -0.727457741130 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 30 - 33 1.386400763164 1.577213389673 1.309122788995 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 34 - 37 -0.421835830674 0.089822651622 2.833704700127 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 C9 Shell 9 SP 6 bf 38 - 41 -0.231149290485 -2.490175227892 2.971529985903 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 H10 Shell 10 S 6 bf 42 - 42 0.949411072409 -5.906759391911 1.007798398202 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 43 - 43 2.636431880390 -3.494625410198 -2.707032792729 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 44 - 44 -1.538604597977 1.145639939890 4.208291489188 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 45 - 45 -1.218012321643 -3.553542276374 4.434399110714 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 46 - 49 4.466899737132 1.196357552944 -2.238830466593 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 50 - 50 5.074931924788 3.141601491642 -2.100991952735 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 51 - 51 5.415464000370 0.165781463401 -3.724516144733 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 C17 Shell 17 SP 6 bf 52 - 55 1.807726500143 4.027964878809 1.806177453728 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 H18 Shell 18 S 6 bf 56 - 56 3.131862250209 5.181411138406 0.766062741557 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 0.843362234733 5.055921819839 3.282747093002 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 348.4883283688 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) = 0.767173663286E-02 A.U. after 21 cycles NFock= 20 Conv=0.93D-08 -V/T= 1.0002 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=1.36D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.13D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.01D-04 Max=4.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.52D-05 Max=9.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.15D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.80D-06 Max=8.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.08D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.83D-07 Max=5.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=1.27D-07 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.38D-08 Max=2.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.91D-09 Max=4.06D-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 -- -1.17260 -1.10796 -1.07979 -1.01432 -0.99064 Alpha occ. eigenvalues -- -0.90089 -0.84470 -0.77011 -0.74252 -0.71744 Alpha occ. eigenvalues -- -0.63225 -0.60641 -0.59788 -0.58222 -0.54349 Alpha occ. eigenvalues -- -0.53855 -0.52648 -0.52212 -0.50946 -0.48988 Alpha occ. eigenvalues -- -0.47341 -0.45272 -0.44100 -0.43343 -0.42692 Alpha occ. eigenvalues -- -0.40178 -0.37381 -0.34693 -0.31169 Alpha virt. eigenvalues -- -0.03091 -0.01247 0.02299 0.02986 0.04341 Alpha virt. eigenvalues -- 0.08714 0.10614 0.13675 0.13864 0.15260 Alpha virt. eigenvalues -- 0.16567 0.17878 0.19100 0.19701 0.20783 Alpha virt. eigenvalues -- 0.21250 0.21374 0.21601 0.21986 0.22403 Alpha virt. eigenvalues -- 0.22697 0.22773 0.23798 0.28786 0.29720 Alpha virt. eigenvalues -- 0.30201 0.30992 0.33848 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17260 -1.10796 -1.07979 -1.01432 -0.99064 1 1 S 1S 0.62133 0.06689 0.09727 0.00460 -0.00975 2 1PX 0.08453 -0.19127 0.15059 -0.01887 -0.02827 3 1PY 0.12862 0.29069 -0.26382 0.01627 0.02420 4 1PZ -0.14142 0.02121 -0.15781 0.04389 -0.03671 5 1D 0 -0.03865 -0.02455 0.01438 -0.00219 -0.00828 6 1D+1 -0.02823 0.01733 -0.03873 0.00758 -0.00190 7 1D-1 0.02445 -0.02272 0.03922 -0.00688 -0.00447 8 1D+2 -0.04660 -0.04205 0.02140 -0.00379 -0.00572 9 1D-2 -0.07413 -0.00881 -0.01911 -0.00021 -0.00608 10 2 O 1S 0.40221 -0.34168 0.52995 -0.07268 0.01998 11 1PX -0.12247 0.01202 -0.13634 0.01999 0.04648 12 1PY 0.15760 -0.03029 0.09754 -0.02872 -0.01432 13 1PZ 0.12432 -0.09152 0.08159 0.01007 0.00250 14 3 O 1S 0.46151 0.46500 -0.31936 0.04277 0.07815 15 1PX 0.10068 0.03636 -0.01936 -0.00068 -0.00250 16 1PY -0.24405 -0.15419 0.07334 -0.01100 -0.01699 17 1PZ 0.00339 0.01574 -0.03289 0.00802 -0.00978 18 4 C 1S 0.06246 -0.25769 -0.19373 0.33738 0.19235 19 1PX -0.00954 0.01065 -0.00749 -0.04767 0.06594 20 1PY 0.03536 -0.10274 -0.07446 0.05886 0.02131 21 1PZ -0.00311 0.01606 -0.00060 0.04767 -0.11683 22 5 C 1S 0.06601 -0.27236 -0.20847 0.08672 0.38493 23 1PX -0.02254 0.03969 -0.01296 -0.07959 0.03310 24 1PY 0.02388 -0.04389 -0.03640 -0.12384 0.02235 25 1PZ 0.02181 -0.07202 -0.06424 0.10187 0.00326 26 6 C 1S 0.07815 -0.26675 -0.27051 -0.33453 0.27857 27 1PX -0.03281 0.04342 0.01223 -0.08400 0.09218 28 1PY -0.00470 0.03384 0.00069 -0.14556 -0.12319 29 1PZ 0.01560 -0.03359 -0.03547 0.04795 -0.14557 30 7 C 1S 0.10323 -0.24426 -0.28423 -0.28151 -0.33499 31 1PX -0.02812 0.00193 -0.00536 -0.09957 0.08381 32 1PY -0.02657 0.06580 0.03043 -0.13132 -0.11618 33 1PZ -0.01101 0.01547 0.00582 0.07383 -0.14098 34 8 C 1S 0.11327 -0.23947 -0.23525 0.16331 -0.34683 35 1PX -0.00004 -0.05699 -0.05684 -0.03306 -0.03583 36 1PY -0.00849 0.06123 0.02212 -0.17950 -0.05495 37 1PZ -0.04715 0.05158 0.03640 0.03078 0.00266 38 9 C 1S 0.08064 -0.25990 -0.21078 0.38999 -0.12429 39 1PX 0.00101 -0.03323 -0.03337 0.01915 0.03991 40 1PY 0.02976 -0.04897 -0.04926 -0.00043 -0.12358 41 1PZ -0.03060 0.07671 0.04558 -0.06058 -0.05256 42 10 H 1S 0.01460 -0.07399 -0.05586 0.12692 0.07708 43 11 H 1S 0.01565 -0.08469 -0.06539 0.01201 0.17546 44 12 H 1S 0.03802 -0.06615 -0.08078 0.04633 -0.16386 45 13 H 1S 0.02128 -0.07642 -0.06382 0.15248 -0.05338 46 14 C 1S 0.02200 -0.11376 -0.14529 -0.35860 0.28344 47 1PX -0.01491 0.04895 0.05106 0.08193 -0.05510 48 1PY -0.00545 0.02979 0.02697 0.01816 -0.08597 49 1PZ 0.01023 -0.04172 -0.05026 -0.07993 0.02726 50 15 H 1S 0.00758 -0.03794 -0.05397 -0.15450 0.07979 51 16 H 1S 0.00610 -0.03825 -0.04809 -0.12471 0.13169 52 17 C 1S 0.03596 -0.09723 -0.15278 -0.30485 -0.34342 53 1PX -0.00992 0.00693 0.01057 -0.00954 0.04905 54 1PY -0.02469 0.06161 0.07838 0.09037 0.10676 55 1PZ -0.00658 0.01369 0.01731 0.04921 -0.01322 56 18 H 1S 0.01050 -0.03396 -0.05541 -0.13842 -0.10792 57 19 H 1S 0.01263 -0.03035 -0.05188 -0.10016 -0.15017 6 7 8 9 10 O O O O O Eigenvalues -- -0.90089 -0.84470 -0.77011 -0.74252 -0.71744 1 1 S 1S 0.03475 -0.00847 -0.04013 0.48672 0.17696 2 1PX 0.00679 -0.04214 -0.00319 -0.00051 -0.02024 3 1PY -0.01699 -0.02028 0.00683 -0.04962 -0.01602 4 1PZ 0.02701 -0.05511 0.03681 0.06551 -0.00114 5 1D 0 0.00679 -0.00059 0.00055 0.00723 0.00061 6 1D+1 0.00089 -0.00672 0.00318 0.00401 -0.00162 7 1D-1 0.00176 0.00492 -0.00136 0.00262 -0.00524 8 1D+2 0.00240 -0.00854 -0.00194 0.00809 0.00383 9 1D-2 0.00176 -0.00751 -0.00023 0.01034 0.00022 10 2 O 1S -0.03878 0.03897 0.09376 -0.47725 -0.16997 11 1PX -0.04689 -0.06895 0.06597 -0.18826 -0.03308 12 1PY 0.02773 -0.00629 -0.05483 0.14527 0.07359 13 1PZ -0.00589 -0.02044 -0.02029 0.16876 0.05656 14 3 O 1S -0.04184 0.03297 0.04567 -0.47744 -0.16440 15 1PX -0.00047 -0.01518 -0.00623 0.07947 0.02099 16 1PY -0.00296 -0.00419 0.01954 -0.23396 -0.10210 17 1PZ 0.00632 -0.01582 0.01553 0.04035 0.00066 18 4 C 1S -0.27109 0.30616 -0.09561 0.11389 -0.23484 19 1PX -0.09691 -0.10228 0.09114 0.04156 -0.02715 20 1PY 0.01892 -0.09080 -0.00433 -0.05226 0.13022 21 1PZ 0.18678 0.16366 -0.19332 -0.06441 0.06595 22 5 C 1S -0.31876 -0.19112 0.26370 0.00100 0.13894 23 1PX 0.05781 -0.04531 0.04795 0.01438 0.11286 24 1PY 0.14111 -0.14279 -0.12732 -0.10835 0.21491 25 1PZ -0.07127 0.05868 -0.15567 0.07341 -0.10863 26 6 C 1S 0.12753 -0.15392 -0.23089 -0.08950 0.18705 27 1PX 0.14044 0.16085 0.12268 0.03812 -0.03073 28 1PY 0.10991 0.15823 -0.17718 0.02681 -0.18191 29 1PZ -0.11639 -0.09613 -0.21938 -0.01787 -0.05438 30 7 C 1S -0.14284 -0.14082 -0.22327 -0.00358 -0.19999 31 1PX -0.03033 0.10702 -0.15966 -0.08093 0.12400 32 1PY -0.16935 0.25135 0.13292 -0.00056 0.08067 33 1PZ -0.02290 -0.00135 0.23038 0.03526 -0.11207 34 8 C 1S 0.27184 -0.23820 0.27572 0.03218 -0.13654 35 1PX -0.05744 -0.04519 -0.12809 -0.04407 -0.10354 36 1PY -0.16455 -0.12088 0.05856 0.10132 -0.23543 37 1PZ 0.06784 0.06624 0.16006 -0.07146 0.08042 38 9 C 1S 0.28631 0.27955 -0.07128 -0.13756 0.20537 39 1PX -0.08566 0.01783 -0.08567 0.01591 -0.10990 40 1PY 0.14276 -0.23879 0.19003 -0.00195 0.00798 41 1PZ 0.10052 -0.01771 0.09132 -0.08262 0.12998 42 10 H 1S -0.13087 0.19203 -0.04280 0.08156 -0.18649 43 11 H 1S -0.13618 -0.08070 0.24311 -0.00643 0.07648 44 12 H 1S 0.11627 -0.10113 0.24811 0.03285 -0.06886 45 13 H 1S 0.14932 0.18560 -0.02801 -0.10265 0.18128 46 14 C 1S 0.36953 0.26944 0.17477 0.10466 -0.22926 47 1PX -0.01936 0.05570 0.11230 0.05972 -0.14069 48 1PY -0.01507 0.07688 -0.03878 0.03342 -0.13818 49 1PZ 0.01423 -0.02476 -0.14402 -0.04730 0.09245 50 15 H 1S 0.15406 0.18150 0.08134 0.07533 -0.19850 51 16 H 1S 0.16311 0.12747 0.18571 0.07659 -0.14955 52 17 C 1S -0.32437 0.31763 0.18215 -0.03691 0.24258 53 1PX 0.01507 0.04972 -0.05282 -0.02905 0.07273 54 1PY 0.03486 0.08017 0.13436 -0.00859 0.20932 55 1PZ -0.00059 -0.01832 0.11153 0.01034 -0.00120 56 18 H 1S -0.12702 0.20240 0.08387 -0.03041 0.20479 57 19 H 1S -0.14321 0.14867 0.18693 -0.00831 0.15965 11 12 13 14 15 O O O O O Eigenvalues -- -0.63225 -0.60641 -0.59788 -0.58222 -0.54349 1 1 S 1S -0.02638 0.02968 -0.04411 0.03048 -0.06129 2 1PX 0.05652 -0.03717 -0.01387 0.26355 0.35733 3 1PY -0.01522 -0.02299 -0.04905 0.13075 -0.15674 4 1PZ 0.05096 0.04793 -0.01931 0.36922 -0.10747 5 1D 0 -0.00923 -0.00464 0.01090 -0.03410 0.02689 6 1D+1 0.00302 0.00546 -0.00586 0.00742 -0.04072 7 1D-1 -0.00400 -0.00127 0.01496 -0.01022 0.02207 8 1D+2 0.00430 -0.00606 -0.00037 0.00520 0.03839 9 1D-2 -0.00571 -0.00587 -0.00303 0.01291 0.02107 10 2 O 1S -0.01916 0.01745 0.00807 0.06863 -0.28957 11 1PX 0.05450 0.00622 -0.11659 0.44563 -0.18140 12 1PY -0.00765 -0.08138 0.01009 -0.04939 0.37449 13 1PZ 0.09412 0.02333 -0.01529 0.21251 0.31438 14 3 O 1S 0.06156 -0.00624 0.07377 -0.03664 0.28954 15 1PX 0.00348 -0.02478 -0.04766 0.22177 0.10567 16 1PY 0.05763 -0.02588 0.07842 0.03753 0.52869 17 1PZ 0.01572 0.02584 -0.00720 0.26956 -0.13576 18 4 C 1S -0.04411 -0.02560 0.18995 0.01051 -0.01810 19 1PX 0.00363 0.10709 0.05423 -0.21350 0.04865 20 1PY 0.36970 -0.04811 -0.14385 -0.10087 -0.06708 21 1PZ -0.03949 -0.29474 -0.00107 0.00742 -0.04672 22 5 C 1S -0.02041 0.07200 -0.16221 -0.06551 0.03845 23 1PX -0.13826 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1S 0.00000 0.00000 0.00000 0.00000 0.84024 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 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 16 H 1S 0.84257 52 17 C 1S 0.00000 1.12280 53 1PX 0.00000 0.00000 1.09099 54 1PY 0.00000 0.00000 0.00000 1.03426 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.10202 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 0.84056 57 19 H 1S 0.00000 0.83962 Gross orbital populations: 1 1 1 S 1S 1.88836 2 1PX 0.79151 3 1PY 0.80053 4 1PZ 0.86630 5 1D 0 0.06726 6 1D+1 0.04199 7 1D-1 0.09346 8 1D+2 0.10674 9 1D-2 0.18057 10 2 O 1S 1.88499 11 1PX 1.52039 12 1PY 1.55871 13 1PZ 1.64241 14 3 O 1S 1.87360 15 1PX 1.56840 16 1PY 1.48094 17 1PZ 1.68113 18 4 C 1S 1.10342 19 1PX 1.10343 20 1PY 1.07939 21 1PZ 1.01396 22 5 C 1S 1.12353 23 1PX 0.85766 24 1PY 0.96383 25 1PZ 0.99499 26 6 C 1S 1.09725 27 1PX 0.97090 28 1PY 0.96428 29 1PZ 0.96601 30 7 C 1S 1.08593 31 1PX 0.95476 32 1PY 0.95158 33 1PZ 0.95366 34 8 C 1S 1.11884 35 1PX 1.07613 36 1PY 1.01706 37 1PZ 1.09107 38 9 C 1S 1.10884 39 1PX 0.95672 40 1PY 0.98364 41 1PZ 0.98369 42 10 H 1S 0.83744 43 11 H 1S 0.85415 44 12 H 1S 0.83469 45 13 H 1S 0.86137 46 14 C 1S 1.12357 47 1PX 1.03132 48 1PY 1.12552 49 1PZ 1.05101 50 15 H 1S 0.84024 51 16 H 1S 0.84257 52 17 C 1S 1.12280 53 1PX 1.09099 54 1PY 1.03426 55 1PZ 1.10202 56 18 H 1S 0.84056 57 19 H 1S 0.83962 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.836733 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.606490 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.604072 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.300201 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.940019 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.998442 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.945928 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.303100 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.032892 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.837441 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.854150 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834687 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.861374 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.331431 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.840236 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.842568 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.350064 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840557 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.839615 Mulliken charges: 1 1 S 1.163267 2 O -0.606490 3 O -0.604072 4 C -0.300201 5 C 0.059981 6 C 0.001558 7 C 0.054072 8 C -0.303100 9 C -0.032892 10 H 0.162559 11 H 0.145850 12 H 0.165313 13 H 0.138626 14 C -0.331431 15 H 0.159764 16 H 0.157432 17 C -0.350064 18 H 0.159443 19 H 0.160385 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.163267 2 O -0.606490 3 O -0.604072 4 C -0.137642 5 C 0.205831 6 C 0.001558 7 C 0.054072 8 C -0.137787 9 C 0.105734 14 C -0.014235 17 C -0.030236 APT charges: 1 1 S 1.163267 2 O -0.606490 3 O -0.604072 4 C -0.300201 5 C 0.059981 6 C 0.001558 7 C 0.054072 8 C -0.303100 9 C -0.032892 10 H 0.162559 11 H 0.145850 12 H 0.165313 13 H 0.138626 14 C -0.331431 15 H 0.159764 16 H 0.157432 17 C -0.350064 18 H 0.159443 19 H 0.160385 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.163267 2 O -0.606490 3 O -0.604072 4 C -0.137642 5 C 0.205831 6 C 0.001558 7 C 0.054072 8 C -0.137787 9 C 0.105734 14 C -0.014235 17 C -0.030236 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5551 Y= -0.8972 Z= 1.5200 Tot= 1.8503 N-N= 3.484883283688D+02 E-N=-6.253155137901D+02 KE=-3.454301882611D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.172602 -0.922342 2 O -1.107955 -1.004880 3 O -1.079794 -0.965837 4 O -1.014317 -1.024013 5 O -0.990644 -1.005420 6 O -0.900889 -0.911955 7 O -0.844704 -0.860815 8 O -0.770108 -0.776518 9 O -0.742515 -0.630358 10 O -0.717442 -0.718061 11 O -0.632247 -0.629476 12 O -0.606407 -0.580868 13 O -0.597884 -0.613363 14 O -0.582224 -0.482490 15 O -0.543487 -0.393243 16 O -0.538552 -0.440268 17 O -0.526478 -0.518151 18 O -0.522119 -0.454929 19 O -0.509460 -0.530426 20 O -0.489876 -0.485722 21 O -0.473410 -0.394654 22 O -0.452721 -0.439966 23 O -0.441000 -0.376083 24 O -0.433425 -0.347113 25 O -0.426920 -0.389341 26 O -0.401778 -0.394620 27 O -0.373807 -0.362573 28 O -0.346929 -0.272878 29 O -0.311693 -0.345145 30 V -0.030910 -0.286281 31 V -0.012467 -0.171711 32 V 0.022985 -0.103897 33 V 0.029860 -0.276131 34 V 0.043411 -0.253101 35 V 0.087145 -0.229768 36 V 0.106140 -0.043317 37 V 0.136747 -0.221224 38 V 0.138644 -0.223422 39 V 0.152604 -0.240591 40 V 0.165672 -0.188406 41 V 0.178784 -0.210451 42 V 0.191004 -0.241781 43 V 0.197008 -0.217216 44 V 0.207832 -0.197908 45 V 0.212498 -0.242578 46 V 0.213737 -0.221345 47 V 0.216008 -0.231698 48 V 0.219864 -0.231483 49 V 0.224032 -0.241185 50 V 0.226965 -0.236858 51 V 0.227730 -0.241441 52 V 0.237985 -0.249942 53 V 0.287858 -0.064252 54 V 0.297203 -0.127091 55 V 0.302014 -0.102935 56 V 0.309917 -0.108223 57 V 0.338481 -0.047361 Total kinetic energy from orbitals=-3.454301882611D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 65.862 -17.387 121.054 -24.158 4.944 70.616 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 16 -0.003884484 -0.000068219 -0.005466121 2 8 -0.009095371 0.002677303 -0.003589031 3 8 -0.000001922 -0.000018809 0.000008483 4 6 -0.000008657 -0.000018899 -0.000008368 5 6 0.009068257 -0.002646051 0.003637330 6 6 0.000010159 -0.000011776 -0.000004833 7 6 -0.000010726 0.000005638 0.000004782 8 6 0.003923863 0.000053233 0.005417072 9 6 -0.000000555 0.000008429 0.000014952 10 1 0.000006041 0.000007557 0.000002156 11 1 -0.000004799 -0.000001257 -0.000013229 12 1 -0.000001973 0.000005364 0.000007829 13 1 -0.000002281 0.000000996 -0.000006062 14 6 -0.000000207 0.000004113 -0.000006616 15 1 0.000001007 -0.000000060 0.000000986 16 1 0.000002689 -0.000001607 0.000000494 17 6 -0.000003022 0.000004231 -0.000001021 18 1 0.000000859 -0.000000177 -0.000000130 19 1 0.000001122 -0.000000009 0.000001329 ------------------------------------------------------------------- Cartesian Forces: Max 0.009095371 RMS 0.002274800 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018141579 RMS 0.003174568 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01896 0.00169 0.00659 0.01045 0.01184 Eigenvalues --- 0.01684 0.01816 0.01930 0.01992 0.02092 Eigenvalues --- 0.02327 0.02852 0.03437 0.03992 0.04440 Eigenvalues --- 0.04534 0.06569 0.07858 0.08087 0.08539 Eigenvalues --- 0.08596 0.10178 0.10475 0.10685 0.10806 Eigenvalues --- 0.10933 0.13698 0.14396 0.14896 0.15628 Eigenvalues --- 0.17933 0.18839 0.26030 0.26385 0.26849 Eigenvalues --- 0.26900 0.27289 0.27932 0.27990 0.28055 Eigenvalues --- 0.31663 0.36978 0.37471 0.39321 0.45946 Eigenvalues --- 0.50316 0.58035 0.61024 0.72876 0.75595 Eigenvalues --- 0.77283 Eigenvectors required to have negative eigenvalues: R3 D29 D37 D6 D17 1 -0.76283 0.22170 -0.21643 0.20944 -0.18784 D31 D38 D9 D18 R1 1 0.18612 -0.18536 0.16972 -0.15679 0.12460 RFO step: Lambda0=6.580751987D-03 Lambda=-2.23117076D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.851 Iteration 1 RMS(Cart)= 0.05318819 RMS(Int)= 0.00812951 Iteration 2 RMS(Cart)= 0.01168992 RMS(Int)= 0.00077705 Iteration 3 RMS(Cart)= 0.00002516 RMS(Int)= 0.00077690 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00077690 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73610 -0.00075 0.00000 0.03920 0.03920 2.77531 R2 2.68516 -0.00002 0.00000 0.00924 0.00924 2.69441 R3 3.83837 0.01555 0.00000 -0.26995 -0.26995 3.56841 R4 2.59474 0.00105 0.00000 0.03467 0.03464 2.62938 R5 2.70137 0.00090 0.00000 -0.03454 -0.03451 2.66686 R6 2.05112 -0.00001 0.00000 -0.00193 -0.00193 2.04919 R7 2.80433 0.00064 0.00000 0.00884 0.00881 2.81314 R8 2.06183 0.00001 0.00000 0.00013 0.00013 2.06196 R9 2.80991 0.00125 0.00000 0.00013 0.00011 2.81001 R10 2.53399 0.00001 0.00000 -0.00195 -0.00195 2.53204 R11 2.79399 0.00049 0.00000 0.00150 0.00150 2.79549 R12 2.53589 0.00000 0.00000 -0.00127 -0.00127 2.53462 R13 2.59070 -0.00014 0.00000 0.02724 0.02731 2.61801 R14 2.06190 0.00001 0.00000 -0.00162 -0.00162 2.06027 R15 2.06025 0.00000 0.00000 0.00052 0.00052 2.06077 R16 2.04271 0.00000 0.00000 0.00120 0.00120 2.04391 R17 2.04184 0.00000 0.00000 0.00020 0.00020 2.04205 R18 2.04098 0.00000 0.00000 -0.00094 -0.00094 2.04005 R19 2.04131 0.00000 0.00000 -0.00045 -0.00045 2.04086 A1 2.31969 0.00003 0.00000 -0.03640 -0.03640 2.28329 A2 2.08390 0.01814 0.00000 0.02811 0.02811 2.11201 A3 2.07013 0.00164 0.00000 -0.01188 -0.01372 2.05641 A4 2.12037 -0.00104 0.00000 -0.01027 -0.00943 2.11094 A5 2.08170 -0.00035 0.00000 0.01930 0.02008 2.10178 A6 1.64329 0.00473 0.00000 0.03801 0.03912 1.68241 A7 1.57633 0.00388 0.00000 0.06865 0.06955 1.64588 A8 1.66888 -0.00653 0.00000 -0.00797 -0.00842 1.66046 A9 2.10863 -0.00241 0.00000 -0.02788 -0.03157 2.07706 A10 2.11770 0.00073 0.00000 -0.00191 -0.00281 2.11489 A11 2.03877 0.00122 0.00000 0.00963 0.00841 2.04718 A12 2.01957 0.00092 0.00000 -0.00897 -0.01059 2.00897 A13 2.10415 -0.00042 0.00000 0.00178 0.00259 2.10674 A14 2.15935 -0.00052 0.00000 0.00723 0.00803 2.16738 A15 2.01949 0.00064 0.00000 -0.00961 -0.01122 2.00827 A16 2.15158 -0.00032 0.00000 0.00184 0.00264 2.15422 A17 2.11186 -0.00034 0.00000 0.00785 0.00865 2.12051 A18 2.10778 -0.00083 0.00000 -0.02205 -0.02533 2.08245 A19 2.02830 0.00046 0.00000 0.00165 0.00049 2.02879 A20 2.11104 0.00055 0.00000 -0.00685 -0.00785 2.10319 A21 2.09417 0.00029 0.00000 -0.00506 -0.00674 2.08742 A22 2.06845 -0.00013 0.00000 0.01397 0.01478 2.08322 A23 2.11358 -0.00001 0.00000 -0.01011 -0.00931 2.10427 A24 2.15636 0.00000 0.00000 -0.00256 -0.00256 2.15380 A25 2.15381 0.00000 0.00000 0.00199 0.00199 2.15580 A26 1.97302 0.00000 0.00000 0.00058 0.00058 1.97359 A27 2.15804 0.00000 0.00000 0.00071 0.00071 2.15876 A28 2.15311 0.00000 0.00000 -0.00126 -0.00126 2.15185 A29 1.97200 0.00000 0.00000 0.00054 0.00054 1.97254 D1 1.92376 0.00001 0.00000 -0.10827 -0.10827 1.81549 D2 1.09260 -0.00033 0.00000 0.05079 0.05141 1.14401 D3 -1.01809 0.00151 0.00000 0.07084 0.07029 -0.94780 D4 -3.05992 0.00021 0.00000 0.05382 0.05375 -3.00616 D5 -1.18772 -0.00694 0.00000 0.02978 0.03007 -1.15766 D6 0.43287 0.00019 0.00000 0.13001 0.12927 0.56214 D7 -2.91836 -0.00231 0.00000 0.01565 0.01591 -2.90245 D8 1.79394 -0.00513 0.00000 0.01095 0.01137 1.80531 D9 -2.86865 0.00201 0.00000 0.11118 0.11057 -2.75808 D10 0.06330 -0.00050 0.00000 -0.00318 -0.00278 0.06052 D11 -0.01151 -0.00087 0.00000 -0.01981 -0.01983 -0.03134 D12 3.00469 0.00046 0.00000 -0.03134 -0.03147 2.97322 D13 -2.99679 -0.00257 0.00000 0.00129 0.00151 -2.99528 D14 0.01941 -0.00124 0.00000 -0.01025 -0.01014 0.00927 D15 1.23337 0.00742 0.00000 -0.02845 -0.02892 1.20445 D16 -1.92377 0.00617 0.00000 -0.02603 -0.02664 -1.95041 D17 -0.42518 -0.00028 0.00000 -0.11229 -0.11142 -0.53660 D18 2.70087 -0.00153 0.00000 -0.10986 -0.10914 2.59173 D19 2.91692 0.00215 0.00000 -0.00182 -0.00136 2.91557 D20 -0.24022 0.00090 0.00000 0.00060 0.00092 -0.23929 D21 0.02016 0.00129 0.00000 -0.00834 -0.00826 0.01190 D22 3.13770 0.00007 0.00000 -0.00458 -0.00468 3.13302 D23 -3.10534 0.00258 0.00000 -0.01079 -0.01056 -3.11591 D24 0.01220 0.00136 0.00000 -0.00703 -0.00699 0.00522 D25 -3.11982 0.00067 0.00000 -0.00024 -0.00016 -3.11998 D26 0.02451 0.00067 0.00000 -0.00215 -0.00207 0.02244 D27 0.00493 -0.00067 0.00000 0.00223 0.00215 0.00709 D28 -3.13392 -0.00067 0.00000 0.00033 0.00025 -3.13367 D29 0.38372 -0.00153 0.00000 0.11568 0.11527 0.49899 D30 -3.04053 -0.00076 0.00000 0.01056 0.01039 -3.03013 D31 -2.73441 -0.00034 0.00000 0.11209 0.11185 -2.62256 D32 0.12452 0.00043 0.00000 0.00697 0.00697 0.13150 D33 0.00674 0.00063 0.00000 0.00154 0.00163 0.00837 D34 3.13961 0.00064 0.00000 0.00053 0.00063 3.14023 D35 3.12305 -0.00064 0.00000 0.00526 0.00516 3.12822 D36 -0.02727 -0.00063 0.00000 0.00425 0.00416 -0.02311 D37 -0.40431 0.00136 0.00000 -0.10650 -0.10608 -0.51039 D38 2.86598 0.00001 0.00000 -0.09642 -0.09605 2.76993 D39 3.03337 0.00058 0.00000 0.00241 0.00218 3.03554 D40 0.02047 -0.00077 0.00000 0.01249 0.01220 0.03267 Item Value Threshold Converged? Maximum Force 0.018142 0.000450 NO RMS Force 0.003175 0.000300 NO Maximum Displacement 0.178712 0.001800 NO RMS Displacement 0.055467 0.001200 NO Predicted change in Energy= 2.707464D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.626798 0.005005 -0.440985 2 8 0 -0.737106 -0.878920 -1.205183 3 8 0 -1.978697 1.372195 -0.640776 4 6 0 0.559986 -2.026451 0.552029 5 6 0 0.985244 -1.314773 -0.565416 6 6 0 1.405527 0.103803 -0.400852 7 6 0 0.713519 0.844715 0.686957 8 6 0 -0.276757 0.055215 1.451421 9 6 0 -0.104514 -1.314035 1.573060 10 1 0 0.584303 -3.110480 0.565259 11 1 0 1.300571 -1.827709 -1.475393 12 1 0 -0.872266 0.605013 2.180622 13 1 0 -0.586897 -1.863958 2.381834 14 6 0 2.353922 0.631962 -1.186295 15 1 0 2.705977 1.650315 -1.092208 16 1 0 2.845009 0.085509 -1.978715 17 6 0 0.969539 2.126758 0.986640 18 1 0 1.692575 2.731757 0.460696 19 1 0 0.464717 2.663139 1.776447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.468629 0.000000 3 O 1.425818 2.632037 0.000000 4 C 3.145618 2.467199 4.406641 0.000000 5 C 2.929174 1.888323 4.001302 1.391407 0.000000 6 C 3.034199 2.490696 3.622064 2.482117 1.488649 7 C 2.730284 2.942011 3.047808 2.878433 2.511108 8 C 2.325152 2.853432 3.001387 2.417101 2.745386 9 C 2.848437 2.882384 3.953411 1.411241 2.400137 10 H 3.950664 3.140136 5.302629 1.084383 2.159571 11 H 3.605319 2.263922 4.657206 2.167580 1.091143 12 H 2.793233 3.699189 3.126187 3.410024 3.831011 13 H 3.541571 3.722842 4.641763 2.165625 3.385191 14 C 4.098133 3.440578 4.429122 3.647896 2.459380 15 H 4.680179 4.273712 4.714584 4.563705 3.468455 16 H 4.729498 3.789462 5.168537 4.010782 2.723404 17 C 3.644299 4.092778 3.451078 4.195923 3.775349 18 H 4.389355 4.659988 4.066925 4.891998 4.234102 19 H 4.044394 4.783376 3.671481 4.847735 4.645327 6 7 8 9 10 6 C 0.000000 7 C 1.486995 0.000000 8 C 2.502670 1.479311 0.000000 9 C 2.861262 2.472763 1.385391 0.000000 10 H 3.455343 3.959177 3.398284 2.171946 0.000000 11 H 2.212779 3.487440 3.820943 3.395761 2.514519 12 H 3.479016 2.191621 1.090248 2.154371 4.305331 13 H 3.947807 3.449724 2.155245 1.090515 2.495090 14 C 1.339898 2.499052 3.769702 4.176704 4.495039 15 H 2.135613 2.790037 4.232150 4.877488 5.469357 16 H 2.135906 3.496491 4.638122 4.824264 4.668720 17 C 2.491499 1.341265 2.461822 3.651923 5.268267 18 H 2.780432 2.137913 3.467518 4.564572 5.947347 19 H 3.489407 2.134375 2.730695 4.022848 5.900505 11 12 13 14 15 11 H 0.000000 12 H 4.899571 0.000000 13 H 4.294421 2.493539 0.000000 14 C 2.691303 4.663169 5.254482 0.000000 15 H 3.770762 4.960634 5.938190 1.081590 0.000000 16 H 2.509786 5.602508 5.881564 1.080605 1.803841 17 C 4.670011 2.670870 4.504984 2.978687 2.750240 18 H 4.968987 3.749612 5.477897 2.749381 2.146627 19 H 5.607213 2.487321 4.686896 4.058648 3.778656 16 17 18 19 16 H 0.000000 17 C 4.059238 0.000000 18 H 3.779081 1.079546 0.000000 19 H 5.139184 1.079975 1.800985 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 16 0 -1.624090 0.138429 -0.425046 2 8 0 -0.814918 -0.820634 -1.188140 3 8 0 -1.865276 1.528148 -0.633532 4 6 0 0.397891 -2.056484 0.569370 5 6 0 0.871114 -1.390189 -0.556740 6 6 0 1.406456 -0.009264 -0.406637 7 6 0 0.785131 0.793641 0.679850 8 6 0 -0.260208 0.093040 1.457530 9 6 0 -0.198836 -1.284720 1.589125 10 1 0 0.334180 -3.138772 0.591260 11 1 0 1.136869 -1.933918 -1.464664 12 1 0 -0.803580 0.694915 2.186320 13 1 0 -0.718182 -1.787489 2.405659 14 6 0 2.388669 0.434114 -1.202878 15 1 0 2.822973 1.421164 -1.119518 16 1 0 2.827763 -0.156418 -1.994191 17 6 0 1.146687 2.052861 0.967310 18 1 0 1.912489 2.593099 0.431481 19 1 0 0.693066 2.634451 1.756186 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2946797 1.1043414 0.9395343 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.8210849533 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Alternative Path\exo\TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999155 0.007059 -0.001790 0.040455 Ang= 4.71 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) = 0.961865414780E-02 A.U. after 17 cycles NFock= 16 Conv=0.45D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001618614 0.001828240 0.004136841 2 8 0.002995563 -0.002863210 -0.003247446 3 8 -0.000097527 0.000495361 0.000113955 4 6 -0.003589092 -0.001858433 0.005055831 5 6 0.000383163 0.002590751 -0.003230858 6 6 0.000806273 0.001018275 -0.000667079 7 6 0.000376005 0.000318133 -0.000056896 8 6 -0.001218519 0.003971134 -0.000614481 9 6 0.000846690 -0.004983515 -0.001842677 10 1 0.000260837 -0.000017212 0.000336984 11 1 0.000785282 -0.000417725 -0.000198556 12 1 -0.000007356 0.000050360 0.000156488 13 1 0.000325977 -0.000013519 0.000091221 14 6 -0.000147930 -0.000036154 0.000181243 15 1 -0.000033890 0.000013985 -0.000021339 16 1 0.000001895 -0.000000922 0.000012002 17 6 -0.000030656 -0.000086823 -0.000168824 18 1 -0.000055771 0.000013908 -0.000034170 19 1 0.000017673 -0.000022636 -0.000002239 ------------------------------------------------------------------- Cartesian Forces: Max 0.005055831 RMS 0.001677861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005923589 RMS 0.001199462 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04233 0.00172 0.00767 0.01064 0.01268 Eigenvalues --- 0.01689 0.01817 0.01930 0.01991 0.02108 Eigenvalues --- 0.02331 0.02850 0.03437 0.04081 0.04440 Eigenvalues --- 0.04545 0.06561 0.07847 0.08114 0.08539 Eigenvalues --- 0.08596 0.10162 0.10448 0.10684 0.10802 Eigenvalues --- 0.10912 0.13661 0.14394 0.14896 0.15611 Eigenvalues --- 0.17928 0.18811 0.26029 0.26386 0.26849 Eigenvalues --- 0.26900 0.27286 0.27932 0.27985 0.28054 Eigenvalues --- 0.31624 0.36935 0.37434 0.39317 0.45937 Eigenvalues --- 0.50317 0.57967 0.60968 0.72879 0.75595 Eigenvalues --- 0.77283 Eigenvectors required to have negative eigenvalues: R3 D29 D37 D6 D38 1 -0.76324 0.21255 -0.20572 0.19159 -0.18293 D31 D17 D9 R1 D18 1 0.17537 -0.16877 0.16456 0.15758 -0.14166 RFO step: Lambda0=2.945626727D-04 Lambda=-4.55567207D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01777840 RMS(Int)= 0.00027334 Iteration 2 RMS(Cart)= 0.00044355 RMS(Int)= 0.00003208 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00003208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77531 0.00465 0.00000 0.00323 0.00323 2.77853 R2 2.69441 0.00048 0.00000 0.00070 0.00070 2.69510 R3 3.56841 -0.00163 0.00000 0.06369 0.06369 3.63210 R4 2.62938 0.00477 0.00000 0.00152 0.00151 2.63089 R5 2.66686 -0.00227 0.00000 -0.00124 -0.00123 2.66563 R6 2.04919 0.00003 0.00000 -0.00003 -0.00003 2.04916 R7 2.81314 0.00090 0.00000 -0.00158 -0.00158 2.81156 R8 2.06196 0.00059 0.00000 0.00132 0.00132 2.06329 R9 2.81001 -0.00002 0.00000 0.00010 0.00010 2.81011 R10 2.53204 -0.00024 0.00000 0.00006 0.00006 2.53210 R11 2.79549 0.00060 0.00000 0.00019 0.00019 2.79568 R12 2.53462 -0.00015 0.00000 0.00015 0.00015 2.53477 R13 2.61801 0.00427 0.00000 0.00232 0.00233 2.62034 R14 2.06027 0.00013 0.00000 0.00035 0.00035 2.06062 R15 2.06077 -0.00007 0.00000 -0.00016 -0.00016 2.06061 R16 2.04391 0.00000 0.00000 -0.00010 -0.00010 2.04381 R17 2.04205 -0.00001 0.00000 0.00000 0.00000 2.04204 R18 2.04005 -0.00001 0.00000 0.00012 0.00012 2.04016 R19 2.04086 -0.00002 0.00000 0.00013 0.00013 2.04099 A1 2.28329 0.00036 0.00000 -0.00137 -0.00137 2.28192 A2 2.11201 -0.00592 0.00000 -0.01722 -0.01722 2.09479 A3 2.05641 -0.00087 0.00000 0.00211 0.00198 2.05840 A4 2.11094 0.00068 0.00000 0.00112 0.00111 2.11205 A5 2.10178 0.00019 0.00000 -0.00037 -0.00038 2.10140 A6 1.68241 -0.00171 0.00000 -0.00684 -0.00678 1.67563 A7 1.64588 -0.00033 0.00000 -0.01396 -0.01391 1.63197 A8 1.66046 0.00166 0.00000 0.00934 0.00932 1.66978 A9 2.07706 0.00073 0.00000 0.00878 0.00867 2.08573 A10 2.11489 0.00002 0.00000 -0.00309 -0.00308 2.11182 A11 2.04718 -0.00062 0.00000 -0.00213 -0.00211 2.04507 A12 2.00897 -0.00019 0.00000 0.00109 0.00099 2.00997 A13 2.10674 0.00019 0.00000 0.00002 0.00006 2.10681 A14 2.16738 0.00000 0.00000 -0.00113 -0.00108 2.16630 A15 2.00827 0.00013 0.00000 0.00335 0.00326 2.01153 A16 2.15422 -0.00018 0.00000 -0.00147 -0.00143 2.15279 A17 2.12051 0.00006 0.00000 -0.00184 -0.00180 2.11871 A18 2.08245 0.00025 0.00000 0.00541 0.00530 2.08775 A19 2.02879 -0.00010 0.00000 0.00031 0.00031 2.02909 A20 2.10319 -0.00013 0.00000 -0.00035 -0.00035 2.10284 A21 2.08742 0.00017 0.00000 0.00243 0.00234 2.08976 A22 2.08322 -0.00015 0.00000 -0.00003 -0.00001 2.08321 A23 2.10427 0.00000 0.00000 -0.00111 -0.00109 2.10317 A24 2.15380 -0.00001 0.00000 0.00020 0.00020 2.15400 A25 2.15580 0.00000 0.00000 -0.00018 -0.00018 2.15561 A26 1.97359 0.00001 0.00000 -0.00002 -0.00002 1.97357 A27 2.15876 0.00001 0.00000 0.00001 0.00001 2.15876 A28 2.15185 -0.00001 0.00000 0.00007 0.00007 2.15192 A29 1.97254 0.00000 0.00000 -0.00008 -0.00008 1.97246 D1 1.81549 -0.00026 0.00000 0.02830 0.02830 1.84379 D2 1.14401 -0.00066 0.00000 -0.03346 -0.03344 1.11057 D3 -0.94780 -0.00108 0.00000 -0.03896 -0.03899 -0.98679 D4 -3.00616 -0.00063 0.00000 -0.03606 -0.03605 -3.04222 D5 -1.15766 0.00095 0.00000 -0.00928 -0.00927 -1.16693 D6 0.56214 -0.00028 0.00000 -0.02770 -0.02774 0.53441 D7 -2.90245 0.00006 0.00000 -0.01537 -0.01539 -2.91784 D8 1.80531 0.00098 0.00000 0.00874 0.00876 1.81407 D9 -2.75808 -0.00024 0.00000 -0.00968 -0.00971 -2.76778 D10 0.06052 0.00010 0.00000 0.00264 0.00264 0.06316 D11 -0.03134 0.00011 0.00000 0.00746 0.00745 -0.02389 D12 2.97322 0.00029 0.00000 0.01798 0.01798 2.99119 D13 -2.99528 0.00003 0.00000 -0.01062 -0.01063 -3.00591 D14 0.00927 0.00020 0.00000 -0.00010 -0.00009 0.00918 D15 1.20445 -0.00176 0.00000 0.00709 0.00706 1.21151 D16 -1.95041 -0.00157 0.00000 0.00513 0.00510 -1.94531 D17 -0.53660 0.00028 0.00000 0.02152 0.02156 -0.51504 D18 2.59173 0.00048 0.00000 0.01956 0.01960 2.61133 D19 2.91557 -0.00015 0.00000 0.00995 0.00995 2.92552 D20 -0.23929 0.00004 0.00000 0.00799 0.00799 -0.23130 D21 0.01190 -0.00036 0.00000 0.00343 0.00344 0.01533 D22 3.13302 -0.00006 0.00000 0.00532 0.00532 3.13834 D23 -3.11591 -0.00057 0.00000 0.00546 0.00546 -3.11044 D24 0.00522 -0.00027 0.00000 0.00734 0.00735 0.01256 D25 -3.11998 -0.00014 0.00000 -0.00001 -0.00001 -3.11999 D26 0.02244 -0.00011 0.00000 0.00151 0.00151 0.02395 D27 0.00709 0.00007 0.00000 -0.00214 -0.00214 0.00495 D28 -3.13367 0.00010 0.00000 -0.00062 -0.00062 -3.13429 D29 0.49899 0.00011 0.00000 -0.02431 -0.02433 0.47467 D30 -3.03013 0.00011 0.00000 -0.00999 -0.00999 -3.04012 D31 -2.62256 -0.00018 0.00000 -0.02617 -0.02618 -2.64874 D32 0.13150 -0.00018 0.00000 -0.01184 -0.01184 0.11966 D33 0.00837 -0.00010 0.00000 0.00051 0.00051 0.00889 D34 3.14023 -0.00014 0.00000 -0.00052 -0.00051 3.13972 D35 3.12822 0.00022 0.00000 0.00258 0.00257 3.13079 D36 -0.02311 0.00017 0.00000 0.00155 0.00154 -0.02156 D37 -0.51039 0.00012 0.00000 0.01983 0.01984 -0.49054 D38 2.76993 -0.00004 0.00000 0.00909 0.00910 2.77903 D39 3.03554 0.00011 0.00000 0.00466 0.00467 3.04021 D40 0.03267 -0.00005 0.00000 -0.00608 -0.00608 0.02660 Item Value Threshold Converged? Maximum Force 0.005924 0.000450 NO RMS Force 0.001199 0.000300 NO Maximum Displacement 0.091705 0.001800 NO RMS Displacement 0.017771 0.001200 NO Predicted change in Energy=-8.123093D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.633119 -0.001642 -0.429497 2 8 0 -0.742891 -0.857505 -1.227546 3 8 0 -2.000992 1.366637 -0.592248 4 6 0 0.548770 -2.030836 0.546536 5 6 0 1.000021 -1.318186 -0.561052 6 6 0 1.413962 0.101752 -0.399779 7 6 0 0.717427 0.844197 0.684158 8 6 0 -0.269292 0.056629 1.455378 9 6 0 -0.113493 -1.316692 1.566912 10 1 0 0.567492 -3.114971 0.558850 11 1 0 1.328669 -1.833721 -1.465672 12 1 0 -0.859850 0.607654 2.187946 13 1 0 -0.599885 -1.865155 2.374157 14 6 0 2.363448 0.630967 -1.183248 15 1 0 2.711282 1.650913 -1.091382 16 1 0 2.858746 0.084011 -1.972692 17 6 0 0.965641 2.130008 0.974465 18 1 0 1.683860 2.736041 0.443016 19 1 0 0.458057 2.668959 1.760840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.470337 0.000000 3 O 1.426186 2.633103 0.000000 4 C 3.135428 2.488465 4.397833 0.000000 5 C 2.946867 1.922026 4.026826 1.392209 0.000000 6 C 3.048980 2.501477 3.646764 2.488373 1.487811 7 C 2.735094 2.946681 3.048271 2.883261 2.511236 8 C 2.327267 2.873677 2.984573 2.419241 2.750865 9 C 2.832714 2.901033 3.927452 1.410589 2.401696 10 H 3.938570 3.162984 5.292159 1.084367 2.160948 11 H 3.633506 2.302404 4.700192 2.167043 1.091844 12 H 2.796461 3.718328 3.099635 3.411755 3.837313 13 H 3.521466 3.742736 4.605120 2.164962 3.387377 14 C 4.115930 3.444829 4.465291 3.656556 2.458711 15 H 4.694982 4.271067 4.747154 4.573238 3.467740 16 H 4.750331 3.796509 5.212275 4.019337 2.722819 17 C 3.642608 4.085727 3.440673 4.203514 3.774790 18 H 4.388455 4.646877 4.065116 4.901251 4.232322 19 H 4.037660 4.775843 3.644171 4.854980 4.645668 6 7 8 9 10 6 C 0.000000 7 C 1.487046 0.000000 8 C 2.505392 1.479411 0.000000 9 C 2.865829 2.477725 1.386622 0.000000 10 H 3.461617 3.963987 3.400443 2.171115 0.000000 11 H 2.211212 3.488070 3.828764 3.397604 2.513897 12 H 3.481736 2.192062 1.090433 2.155421 4.306878 13 H 3.952091 3.454271 2.155620 1.090428 2.494023 14 C 1.339931 2.498411 3.771410 4.182343 4.504710 15 H 2.135709 2.789049 4.232205 4.883909 5.480215 16 H 2.135830 3.495995 4.640801 4.829593 4.678893 17 C 2.490655 1.341343 2.460740 3.659954 5.276464 18 H 2.778961 2.138040 3.466833 4.573649 5.957687 19 H 3.488922 2.134543 2.728848 4.031090 5.908519 11 12 13 14 15 11 H 0.000000 12 H 4.909059 0.000000 13 H 4.297045 2.493399 0.000000 14 C 2.687976 4.664241 5.259952 0.000000 15 H 3.767544 4.959372 5.944453 1.081535 0.000000 16 H 2.505175 5.604736 5.886974 1.080603 1.803783 17 C 4.668748 2.668805 4.513462 2.976023 2.746729 18 H 4.965075 3.747703 5.487786 2.745525 2.141840 19 H 5.607358 2.483601 4.696124 4.056054 3.774733 16 17 18 19 16 H 0.000000 17 C 4.056561 0.000000 18 H 3.774820 1.079607 0.000000 19 H 5.136586 1.080044 1.801042 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 16 0 -1.623478 0.117973 -0.440682 2 8 0 -0.795233 -0.817402 -1.215907 3 8 0 -1.886064 1.506745 -0.631390 4 6 0 0.392868 -2.050917 0.589450 5 6 0 0.903666 -1.395313 -0.527472 6 6 0 1.422471 -0.007774 -0.389061 7 6 0 0.776979 0.805345 0.675591 8 6 0 -0.271246 0.109005 1.453404 9 6 0 -0.220177 -1.269794 1.591341 10 1 0 0.329697 -3.132959 0.621808 11 1 0 1.198289 -1.951124 -1.419881 12 1 0 -0.823249 0.716666 2.171099 13 1 0 -0.751709 -1.764735 2.404692 14 6 0 2.414164 0.433564 -1.174669 15 1 0 2.837331 1.425983 -1.098825 16 1 0 2.871851 -0.163943 -1.950046 17 6 0 1.119590 2.074076 0.944178 18 1 0 1.884858 2.614171 0.407323 19 1 0 0.649068 2.664469 1.716538 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2980476 1.0992930 0.9347652 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5115946090 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Alternative Path\exo\TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.004072 0.005281 -0.003288 Ang= 0.85 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) = 0.954289227161E-02 A.U. after 16 cycles NFock= 15 Conv=0.25D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000024593 0.000479100 0.000040885 2 8 0.000004648 -0.000323875 -0.000093132 3 8 -0.000246697 0.000076256 -0.000196668 4 6 -0.000148734 0.000072695 -0.000130255 5 6 0.000856713 -0.000005442 0.000155583 6 6 -0.000273314 -0.000075763 0.000062298 7 6 0.000013803 -0.000063441 -0.000072275 8 6 0.000159316 -0.000091490 0.000216644 9 6 0.000075668 -0.000145156 0.000208099 10 1 -0.000102679 -0.000025623 -0.000068186 11 1 -0.000224315 0.000054836 0.000003548 12 1 -0.000003137 0.000026128 0.000026311 13 1 -0.000048931 -0.000045767 -0.000025466 14 6 -0.000030525 0.000023301 -0.000078323 15 1 0.000002185 0.000003248 -0.000002882 16 1 0.000002284 0.000000559 -0.000004447 17 6 -0.000053915 0.000030774 -0.000039576 18 1 0.000001443 0.000004171 -0.000000201 19 1 -0.000008406 0.000005489 -0.000001956 ------------------------------------------------------------------- Cartesian Forces: Max 0.000856713 RMS 0.000166848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001141488 RMS 0.000202121 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.04750 0.00177 0.00917 0.01063 0.01249 Eigenvalues --- 0.01692 0.01824 0.01928 0.01989 0.02097 Eigenvalues --- 0.02352 0.02885 0.03590 0.04106 0.04439 Eigenvalues --- 0.04545 0.06628 0.07855 0.08074 0.08539 Eigenvalues --- 0.08596 0.10181 0.10457 0.10686 0.10805 Eigenvalues --- 0.10917 0.13674 0.14435 0.14896 0.15636 Eigenvalues --- 0.17930 0.19007 0.26032 0.26386 0.26849 Eigenvalues --- 0.26900 0.27286 0.27932 0.27990 0.28057 Eigenvalues --- 0.31766 0.36979 0.37443 0.39333 0.45936 Eigenvalues --- 0.50324 0.57989 0.61095 0.72899 0.75596 Eigenvalues --- 0.77289 Eigenvectors required to have negative eigenvalues: R3 D29 D37 D6 D31 1 -0.75200 0.21755 -0.20590 0.20213 0.18526 D38 D17 D9 R1 D18 1 -0.18055 -0.17442 0.16489 0.15273 -0.14948 RFO step: Lambda0=5.971054700D-06 Lambda=-2.30768039D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00554867 RMS(Int)= 0.00002879 Iteration 2 RMS(Cart)= 0.00004014 RMS(Int)= 0.00000062 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77853 0.00037 0.00000 0.00244 0.00244 2.78098 R2 2.69510 0.00016 0.00000 0.00026 0.00026 2.69536 R3 3.63210 0.00034 0.00000 -0.01274 -0.01274 3.61937 R4 2.63089 0.00008 0.00000 0.00163 0.00163 2.63252 R5 2.66563 -0.00004 0.00000 -0.00159 -0.00159 2.66404 R6 2.04916 0.00002 0.00000 0.00007 0.00007 2.04922 R7 2.81156 -0.00019 0.00000 -0.00004 -0.00004 2.81151 R8 2.06329 -0.00010 0.00000 -0.00018 -0.00018 2.06310 R9 2.81011 0.00007 0.00000 -0.00007 -0.00007 2.81004 R10 2.53210 0.00004 0.00000 0.00004 0.00004 2.53214 R11 2.79568 0.00013 0.00000 0.00010 0.00010 2.79578 R12 2.53477 0.00002 0.00000 0.00006 0.00006 2.53483 R13 2.62034 -0.00001 0.00000 0.00142 0.00142 2.62175 R14 2.06062 0.00003 0.00000 -0.00001 -0.00001 2.06061 R15 2.06061 0.00003 0.00000 -0.00001 -0.00001 2.06060 R16 2.04381 0.00000 0.00000 0.00006 0.00006 2.04386 R17 2.04204 0.00000 0.00000 0.00004 0.00004 2.04209 R18 2.04016 0.00000 0.00000 -0.00001 -0.00001 2.04015 R19 2.04099 0.00001 0.00000 -0.00002 -0.00002 2.04097 A1 2.28192 -0.00006 0.00000 -0.00089 -0.00089 2.28103 A2 2.09479 0.00114 0.00000 0.00131 0.00131 2.09610 A3 2.05840 0.00024 0.00000 0.00014 0.00014 2.05854 A4 2.11205 -0.00013 0.00000 -0.00090 -0.00090 2.11116 A5 2.10140 -0.00010 0.00000 0.00071 0.00071 2.10211 A6 1.67563 0.00037 0.00000 -0.00195 -0.00195 1.67369 A7 1.63197 -0.00018 0.00000 0.00157 0.00157 1.63354 A8 1.66978 -0.00031 0.00000 -0.00068 -0.00069 1.66909 A9 2.08573 0.00000 0.00000 0.00030 0.00030 2.08603 A10 2.11182 -0.00017 0.00000 -0.00074 -0.00074 2.11107 A11 2.04507 0.00021 0.00000 0.00079 0.00079 2.04586 A12 2.00997 -0.00007 0.00000 -0.00017 -0.00017 2.00980 A13 2.10681 0.00002 0.00000 0.00001 0.00001 2.10681 A14 2.16630 0.00005 0.00000 0.00019 0.00019 2.16649 A15 2.01153 0.00009 0.00000 -0.00017 -0.00017 2.01136 A16 2.15279 -0.00003 0.00000 -0.00008 -0.00008 2.15271 A17 2.11871 -0.00006 0.00000 0.00030 0.00030 2.11901 A18 2.08775 0.00005 0.00000 0.00003 0.00003 2.08778 A19 2.02909 -0.00002 0.00000 -0.00021 -0.00021 2.02889 A20 2.10284 0.00001 0.00000 -0.00095 -0.00095 2.10189 A21 2.08976 -0.00020 0.00000 -0.00047 -0.00047 2.08930 A22 2.08321 0.00007 0.00000 0.00059 0.00059 2.08381 A23 2.10317 0.00012 0.00000 -0.00023 -0.00023 2.10294 A24 2.15400 0.00000 0.00000 -0.00001 -0.00001 2.15398 A25 2.15561 0.00000 0.00000 0.00002 0.00002 2.15563 A26 1.97357 0.00000 0.00000 -0.00001 -0.00001 1.97357 A27 2.15876 0.00000 0.00000 0.00007 0.00007 2.15883 A28 2.15192 0.00000 0.00000 0.00003 0.00003 2.15195 A29 1.97246 0.00000 0.00000 -0.00009 -0.00009 1.97237 D1 1.84379 0.00058 0.00000 0.00458 0.00458 1.84837 D2 1.11057 0.00049 0.00000 0.01264 0.01264 1.12321 D3 -0.98679 0.00046 0.00000 0.01234 0.01234 -0.97445 D4 -3.04222 0.00032 0.00000 0.01140 0.01140 -3.03081 D5 -1.16693 -0.00015 0.00000 -0.00197 -0.00197 -1.16890 D6 0.53441 -0.00015 0.00000 -0.00122 -0.00122 0.53318 D7 -2.91784 0.00002 0.00000 0.00023 0.00023 -2.91761 D8 1.81407 -0.00010 0.00000 -0.00222 -0.00222 1.81185 D9 -2.76778 -0.00010 0.00000 -0.00148 -0.00148 -2.76926 D10 0.06316 0.00007 0.00000 -0.00002 -0.00003 0.06313 D11 -0.02389 0.00011 0.00000 0.00207 0.00207 -0.02182 D12 2.99119 0.00005 0.00000 0.00112 0.00112 2.99231 D13 -3.00591 0.00006 0.00000 0.00248 0.00248 -3.00343 D14 0.00918 0.00001 0.00000 0.00152 0.00152 0.01070 D15 1.21151 0.00042 0.00000 -0.00075 -0.00075 1.21076 D16 -1.94531 0.00040 0.00000 0.00175 0.00175 -1.94356 D17 -0.51504 0.00010 0.00000 0.00055 0.00055 -0.51449 D18 2.61133 0.00008 0.00000 0.00304 0.00304 2.61437 D19 2.92552 0.00000 0.00000 -0.00058 -0.00058 2.92494 D20 -0.23130 -0.00002 0.00000 0.00191 0.00191 -0.22939 D21 0.01533 0.00011 0.00000 -0.00055 -0.00055 0.01478 D22 3.13834 0.00007 0.00000 0.00224 0.00223 3.14058 D23 -3.11044 0.00014 0.00000 -0.00314 -0.00314 -3.11359 D24 0.01256 0.00009 0.00000 -0.00035 -0.00036 0.01221 D25 -3.11999 0.00001 0.00000 -0.00170 -0.00170 -3.12169 D26 0.02395 0.00002 0.00000 -0.00194 -0.00194 0.02201 D27 0.00495 -0.00002 0.00000 0.00103 0.00103 0.00598 D28 -3.13429 -0.00001 0.00000 0.00078 0.00078 -3.13351 D29 0.47467 -0.00013 0.00000 0.00145 0.00145 0.47612 D30 -3.04012 -0.00003 0.00000 -0.00193 -0.00193 -3.04205 D31 -2.64874 -0.00009 0.00000 -0.00128 -0.00128 -2.65001 D32 0.11966 0.00002 0.00000 -0.00466 -0.00466 0.11500 D33 0.00889 0.00002 0.00000 -0.00132 -0.00132 0.00757 D34 3.13972 0.00002 0.00000 -0.00086 -0.00086 3.13886 D35 3.13079 -0.00002 0.00000 0.00163 0.00163 3.13242 D36 -0.02156 -0.00003 0.00000 0.00209 0.00209 -0.01948 D37 -0.49054 0.00008 0.00000 -0.00219 -0.00219 -0.49273 D38 2.77903 0.00014 0.00000 -0.00128 -0.00128 2.77775 D39 3.04021 -0.00002 0.00000 0.00117 0.00117 3.04138 D40 0.02660 0.00003 0.00000 0.00207 0.00207 0.02867 Item Value Threshold Converged? Maximum Force 0.001141 0.000450 NO RMS Force 0.000202 0.000300 YES Maximum Displacement 0.034605 0.001800 NO RMS Displacement 0.005548 0.001200 NO Predicted change in Energy=-8.559867D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.625734 0.006074 -0.429588 2 8 0 -0.739390 -0.861589 -1.221576 3 8 0 -1.994380 1.371998 -0.610560 4 6 0 0.547928 -2.032081 0.547553 5 6 0 0.999167 -1.318200 -0.560330 6 6 0 1.413309 0.101602 -0.398583 7 6 0 0.717669 0.843207 0.686454 8 6 0 -0.268852 0.054987 1.457362 9 6 0 -0.112303 -1.319010 1.568833 10 1 0 0.565718 -3.116291 0.557642 11 1 0 1.326073 -1.833710 -1.465478 12 1 0 -0.857473 0.605180 2.192108 13 1 0 -0.597742 -1.867428 2.376675 14 6 0 2.360111 0.632061 -1.184487 15 1 0 2.706935 1.652456 -1.093419 16 1 0 2.854193 0.085726 -1.975153 17 6 0 0.964355 2.129566 0.975778 18 1 0 1.681343 2.736288 0.443470 19 1 0 0.456924 2.668225 1.762438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.471629 0.000000 3 O 1.426323 2.633866 0.000000 4 C 3.135871 2.481341 4.403669 0.000000 5 C 2.942941 1.915286 4.025047 1.393071 0.000000 6 C 3.040703 2.497832 3.642964 2.489309 1.487788 7 C 2.727248 2.944474 3.052389 2.883641 2.511053 8 C 2.324673 2.870231 2.998043 2.418829 2.750381 9 C 2.835491 2.896352 3.941255 1.409747 2.401812 10 H 3.940336 3.154774 5.297502 1.084403 2.161219 11 H 3.629193 2.295788 4.693917 2.167292 1.091747 12 H 2.796863 3.717337 3.120179 3.410991 3.836980 13 H 3.527306 3.738875 4.622559 2.164568 3.387885 14 C 4.104716 3.440824 4.454042 3.658090 2.458711 15 H 4.682229 4.267786 4.734360 4.574922 3.467773 16 H 4.739711 3.791981 5.198582 4.020947 2.722839 17 C 3.632194 4.083885 3.441582 4.204295 3.774642 18 H 4.376420 4.645109 4.059951 4.902326 4.232239 19 H 4.028584 4.774421 3.649687 4.855626 4.645520 6 7 8 9 10 6 C 0.000000 7 C 1.487010 0.000000 8 C 2.505269 1.479464 0.000000 9 C 2.866419 2.478432 1.387373 0.000000 10 H 3.462313 3.964505 3.400443 2.170815 0.000000 11 H 2.211630 3.488102 3.828049 3.397188 2.513198 12 H 3.481627 2.191968 1.090430 2.155518 4.306541 13 H 3.952652 3.454662 2.156150 1.090422 2.494429 14 C 1.339950 2.498523 3.771449 4.183334 4.506107 15 H 2.135746 2.789267 4.232458 4.885212 5.481948 16 H 2.135877 3.496093 4.640745 4.830447 4.680286 17 C 2.490595 1.341373 2.461016 3.661091 5.277571 18 H 2.778932 2.138098 3.467075 4.574828 5.959054 19 H 3.488874 2.134577 2.729255 4.032313 5.909652 11 12 13 14 15 11 H 0.000000 12 H 4.908564 0.000000 13 H 4.297015 2.493053 0.000000 14 C 2.688535 4.664222 5.261009 0.000000 15 H 3.768098 4.959484 5.945756 1.081566 0.000000 16 H 2.505824 5.604673 5.888045 1.080626 1.803824 17 C 4.668846 2.668758 4.514268 2.976138 2.746961 18 H 4.965398 3.747659 5.488689 2.745676 2.142091 19 H 5.607342 2.483629 4.696994 4.056162 3.774951 16 17 18 19 16 H 0.000000 17 C 4.056693 0.000000 18 H 3.775021 1.079599 0.000000 19 H 5.136709 1.080034 1.800975 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 16 0 -1.618949 0.119865 -0.435796 2 8 0 -0.792685 -0.816685 -1.214161 3 8 0 -1.889509 1.506341 -0.632976 4 6 0 0.401284 -2.055782 0.573612 5 6 0 0.906486 -1.387562 -0.539447 6 6 0 1.419099 0.001170 -0.390578 7 6 0 0.772920 0.801715 0.683098 8 6 0 -0.270037 0.093439 1.457307 9 6 0 -0.211317 -1.286887 1.584013 10 1 0 0.342474 -3.138373 0.595199 11 1 0 1.200044 -1.934633 -1.437472 12 1 0 -0.821483 0.691711 2.183265 13 1 0 -0.737680 -1.790909 2.395139 14 6 0 2.404310 0.454982 -1.177268 15 1 0 2.821888 1.449305 -1.095206 16 1 0 2.861963 -0.133383 -1.959657 17 6 0 1.108536 2.070538 0.960101 18 1 0 1.868811 2.619375 0.425036 19 1 0 0.637042 2.652144 1.738499 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954875 1.1020507 0.9365801 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5683590030 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Alternative Path\exo\TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.003655 -0.000500 -0.001979 Ang= -0.48 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) = 0.953610247154E-02 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000313432 0.000016474 0.000148806 2 8 0.000377286 -0.000156921 -0.000091506 3 8 0.000120651 0.000001103 0.000112075 4 6 -0.000027385 -0.000053484 0.000277831 5 6 -0.000143788 0.000105529 -0.000268556 6 6 0.000028536 0.000003009 0.000042371 7 6 0.000050460 0.000019675 0.000016380 8 6 -0.000074416 0.000282632 -0.000182247 9 6 0.000036264 -0.000223378 -0.000015405 10 1 -0.000022523 -0.000011228 -0.000009516 11 1 -0.000000802 0.000011438 -0.000011427 12 1 -0.000014064 -0.000002016 -0.000004199 13 1 -0.000013396 -0.000006736 -0.000010745 14 6 -0.000012337 0.000007749 -0.000005431 15 1 -0.000000604 0.000002732 -0.000001617 16 1 0.000002053 -0.000001055 0.000000311 17 6 0.000006465 0.000003340 0.000003322 18 1 -0.000001494 0.000001310 -0.000000030 19 1 0.000002525 -0.000000171 -0.000000418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377286 RMS 0.000109675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000425776 RMS 0.000098895 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.05425 0.00160 0.00787 0.01052 0.01191 Eigenvalues --- 0.01692 0.01777 0.01923 0.02001 0.02087 Eigenvalues --- 0.02390 0.02870 0.03847 0.04424 0.04533 Eigenvalues --- 0.04948 0.06650 0.07858 0.08181 0.08539 Eigenvalues --- 0.08596 0.10200 0.10456 0.10687 0.10807 Eigenvalues --- 0.10916 0.13683 0.14493 0.14899 0.15657 Eigenvalues --- 0.17931 0.19597 0.26036 0.26386 0.26849 Eigenvalues --- 0.26899 0.27283 0.27933 0.27998 0.28062 Eigenvalues --- 0.31898 0.37036 0.37427 0.39379 0.45924 Eigenvalues --- 0.50329 0.58004 0.61372 0.72920 0.75596 Eigenvalues --- 0.77294 Eigenvectors required to have negative eigenvalues: R3 D29 D37 D38 D6 1 -0.77203 0.20472 -0.19909 -0.16977 0.16552 R1 D31 D17 R5 D9 1 0.16538 0.14737 -0.14601 -0.13036 0.12809 RFO step: Lambda0=2.622647511D-06 Lambda=-4.23598404D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00218527 RMS(Int)= 0.00000398 Iteration 2 RMS(Cart)= 0.00000582 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78098 0.00027 0.00000 -0.00027 -0.00027 2.78070 R2 2.69536 -0.00004 0.00000 -0.00004 -0.00004 2.69532 R3 3.61937 -0.00026 0.00000 0.00543 0.00543 3.62479 R4 2.63252 0.00018 0.00000 -0.00044 -0.00044 2.63208 R5 2.66404 -0.00003 0.00000 0.00057 0.00057 2.66461 R6 2.04922 0.00001 0.00000 0.00007 0.00007 2.04929 R7 2.81151 0.00005 0.00000 -0.00018 -0.00018 2.81133 R8 2.06310 0.00000 0.00000 -0.00005 -0.00005 2.06305 R9 2.81004 -0.00006 0.00000 -0.00009 -0.00009 2.80995 R10 2.53214 0.00000 0.00000 0.00007 0.00007 2.53221 R11 2.79578 -0.00005 0.00000 -0.00016 -0.00016 2.79562 R12 2.53483 0.00001 0.00000 0.00002 0.00002 2.53485 R13 2.62175 0.00027 0.00000 -0.00030 -0.00030 2.62145 R14 2.06061 0.00000 0.00000 0.00003 0.00003 2.06064 R15 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R16 2.04386 0.00000 0.00000 -0.00001 -0.00001 2.04385 R17 2.04209 0.00000 0.00000 -0.00001 -0.00001 2.04208 R18 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R19 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 A1 2.28103 0.00006 0.00000 0.00005 0.00005 2.28108 A2 2.09610 -0.00043 0.00000 -0.00014 -0.00014 2.09595 A3 2.05854 -0.00011 0.00000 0.00021 0.00021 2.05875 A4 2.11116 0.00005 0.00000 -0.00001 -0.00001 2.11115 A5 2.10211 0.00005 0.00000 -0.00035 -0.00035 2.10176 A6 1.67369 -0.00019 0.00000 -0.00082 -0.00081 1.67287 A7 1.63354 0.00005 0.00000 -0.00120 -0.00120 1.63234 A8 1.66909 0.00011 0.00000 -0.00054 -0.00054 1.66856 A9 2.08603 0.00002 0.00000 0.00066 0.00066 2.08669 A10 2.11107 0.00008 0.00000 0.00028 0.00028 2.11135 A11 2.04586 -0.00009 0.00000 -0.00017 -0.00017 2.04569 A12 2.00980 0.00007 0.00000 0.00031 0.00030 2.01011 A13 2.10681 -0.00003 0.00000 -0.00010 -0.00010 2.10671 A14 2.16649 -0.00004 0.00000 -0.00020 -0.00020 2.16630 A15 2.01136 -0.00005 0.00000 0.00013 0.00012 2.01149 A16 2.15271 0.00002 0.00000 0.00004 0.00004 2.15275 A17 2.11901 0.00003 0.00000 -0.00016 -0.00016 2.11884 A18 2.08778 0.00002 0.00000 0.00030 0.00030 2.08808 A19 2.02889 0.00000 0.00000 0.00010 0.00010 2.02899 A20 2.10189 -0.00002 0.00000 0.00020 0.00020 2.10209 A21 2.08930 0.00002 0.00000 0.00004 0.00004 2.08934 A22 2.08381 -0.00002 0.00000 -0.00028 -0.00028 2.08353 A23 2.10294 0.00000 0.00000 0.00020 0.00020 2.10314 A24 2.15398 0.00000 0.00000 0.00002 0.00002 2.15400 A25 2.15563 0.00000 0.00000 -0.00002 -0.00002 2.15561 A26 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A27 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A28 2.15195 0.00000 0.00000 -0.00001 -0.00001 2.15194 A29 1.97237 0.00000 0.00000 0.00001 0.00001 1.97238 D1 1.84837 -0.00032 0.00000 -0.00524 -0.00524 1.84313 D2 1.12321 -0.00021 0.00000 -0.00245 -0.00245 1.12076 D3 -0.97445 -0.00022 0.00000 -0.00282 -0.00282 -0.97727 D4 -3.03081 -0.00015 0.00000 -0.00241 -0.00241 -3.03322 D5 -1.16890 0.00007 0.00000 -0.00031 -0.00031 -1.16921 D6 0.53318 0.00002 0.00000 -0.00207 -0.00207 0.53111 D7 -2.91761 0.00004 0.00000 0.00077 0.00078 -2.91683 D8 1.81185 0.00002 0.00000 -0.00138 -0.00138 1.81047 D9 -2.76926 -0.00003 0.00000 -0.00313 -0.00313 -2.77239 D10 0.06313 -0.00001 0.00000 -0.00029 -0.00029 0.06284 D11 -0.02182 -0.00003 0.00000 -0.00039 -0.00039 -0.02221 D12 2.99231 -0.00004 0.00000 -0.00077 -0.00077 2.99154 D13 -3.00343 0.00002 0.00000 0.00063 0.00063 -3.00280 D14 0.01070 0.00001 0.00000 0.00025 0.00025 0.01095 D15 1.21076 -0.00020 0.00000 0.00184 0.00184 1.21260 D16 -1.94356 -0.00016 0.00000 0.00279 0.00279 -1.94078 D17 -0.51449 -0.00001 0.00000 0.00339 0.00339 -0.51111 D18 2.61437 0.00002 0.00000 0.00433 0.00433 2.61870 D19 2.92494 -0.00006 0.00000 0.00057 0.00057 2.92551 D20 -0.22939 -0.00002 0.00000 0.00152 0.00152 -0.22787 D21 0.01478 -0.00006 0.00000 -0.00227 -0.00227 0.01251 D22 3.14058 -0.00001 0.00000 -0.00217 -0.00217 3.13840 D23 -3.11359 -0.00010 0.00000 -0.00326 -0.00326 -3.11684 D24 0.01221 -0.00005 0.00000 -0.00316 -0.00316 0.00905 D25 -3.12169 -0.00002 0.00000 -0.00077 -0.00077 -3.12246 D26 0.02201 -0.00002 0.00000 -0.00080 -0.00080 0.02121 D27 0.00598 0.00002 0.00000 0.00027 0.00027 0.00625 D28 -3.13351 0.00002 0.00000 0.00024 0.00024 -3.13326 D29 0.47612 0.00006 0.00000 0.00001 0.00001 0.47613 D30 -3.04205 0.00004 0.00000 0.00172 0.00172 -3.04033 D31 -2.65001 0.00001 0.00000 -0.00008 -0.00008 -2.65010 D32 0.11500 -0.00001 0.00000 0.00162 0.00162 0.11663 D33 0.00757 -0.00002 0.00000 -0.00029 -0.00029 0.00728 D34 3.13886 -0.00002 0.00000 -0.00027 -0.00027 3.13859 D35 3.13242 0.00003 0.00000 -0.00018 -0.00018 3.13223 D36 -0.01948 0.00003 0.00000 -0.00016 -0.00016 -0.01964 D37 -0.49273 -0.00002 0.00000 0.00148 0.00148 -0.49125 D38 2.77775 -0.00001 0.00000 0.00190 0.00190 2.77964 D39 3.04138 0.00000 0.00000 -0.00028 -0.00028 3.04110 D40 0.02867 0.00001 0.00000 0.00014 0.00014 0.02881 Item Value Threshold Converged? Maximum Force 0.000426 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.007450 0.001800 NO RMS Displacement 0.002186 0.001200 NO Predicted change in Energy=-8.065964D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.627145 0.003443 -0.431024 2 8 0 -0.738873 -0.861806 -1.223226 3 8 0 -1.992295 1.370987 -0.606618 4 6 0 0.548098 -2.032057 0.548224 5 6 0 1.001560 -1.318796 -0.558857 6 6 0 1.413998 0.101523 -0.398177 7 6 0 0.718437 0.843188 0.686803 8 6 0 -0.268807 0.055516 1.457179 9 6 0 -0.113570 -1.318472 1.568633 10 1 0 0.564285 -3.116330 0.558163 11 1 0 1.329033 -1.834378 -1.463727 12 1 0 -0.858520 0.606179 2.190718 13 1 0 -0.601157 -1.866911 2.375166 14 6 0 2.358858 0.632953 -1.185826 15 1 0 2.704027 1.654025 -1.096140 16 1 0 2.852855 0.086756 -1.976635 17 6 0 0.965672 2.129351 0.976576 18 1 0 1.683319 2.735794 0.444835 19 1 0 0.458079 2.668096 1.763073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.471485 0.000000 3 O 1.426304 2.633750 0.000000 4 C 3.135901 2.482704 4.400905 0.000000 5 C 2.945292 1.918158 4.024969 1.392838 0.000000 6 C 3.042902 2.498712 3.641128 2.489502 1.487692 7 C 2.730653 2.946009 3.049521 2.883618 2.511175 8 C 2.326608 2.871761 2.993348 2.418986 2.750811 9 C 2.834960 2.897244 3.936307 1.410051 2.402026 10 H 3.938761 3.155066 5.294226 1.084439 2.161035 11 H 3.630847 2.297819 4.694701 2.167229 1.091720 12 H 2.797786 3.718106 3.113754 3.411253 3.837393 13 H 3.524993 3.738666 4.616306 2.164666 3.387864 14 C 4.105390 3.439715 4.451146 3.658969 2.458591 15 H 4.682505 4.266043 4.730241 4.575933 3.467669 16 H 4.739859 3.790502 5.196314 4.021963 2.722676 17 C 3.636416 4.085538 3.439649 4.204184 3.774726 18 H 4.380872 4.646737 4.059358 4.902225 4.232244 19 H 4.032691 4.776074 3.647226 4.855450 4.645647 6 7 8 9 10 6 C 0.000000 7 C 1.486961 0.000000 8 C 2.505254 1.479377 0.000000 9 C 2.866739 2.478434 1.387214 0.000000 10 H 3.462828 3.964604 3.400422 2.170905 0.000000 11 H 2.211409 3.488117 3.828378 3.397421 2.513221 12 H 3.481580 2.191970 1.090446 2.155510 4.306585 13 H 3.953102 3.454929 2.156126 1.090423 2.494154 14 C 1.339988 2.498383 3.771409 4.184257 4.507672 15 H 2.135788 2.789070 4.232306 4.886268 5.483749 16 H 2.135897 3.495973 4.640779 4.831487 4.682148 17 C 2.490588 1.341383 2.460835 3.660980 5.277627 18 H 2.778954 2.138107 3.466919 4.574801 5.959230 19 H 3.488851 2.134580 2.729012 4.032036 5.909540 11 12 13 14 15 11 H 0.000000 12 H 4.908836 0.000000 13 H 4.296951 2.493276 0.000000 14 C 2.688027 4.664042 5.262288 0.000000 15 H 3.767584 4.959150 5.947369 1.081561 0.000000 16 H 2.505168 5.604547 5.889413 1.080622 1.803817 17 C 4.668860 2.668684 4.514544 2.975929 2.746628 18 H 4.965339 3.747575 5.489071 2.745423 2.141652 19 H 5.607412 2.483509 4.697118 4.055955 3.774616 16 17 18 19 16 H 0.000000 17 C 4.056490 0.000000 18 H 3.774749 1.079601 0.000000 19 H 5.136505 1.080035 1.800985 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 16 0 -1.619934 0.124298 -0.438053 2 8 0 -0.795442 -0.814887 -1.214849 3 8 0 -1.880693 1.513063 -0.632168 4 6 0 0.392039 -2.056108 0.577657 5 6 0 0.902766 -1.392687 -0.535460 6 6 0 1.419819 -0.005374 -0.389701 7 6 0 0.776888 0.799793 0.682400 8 6 0 -0.270154 0.097977 1.456811 9 6 0 -0.218906 -1.282284 1.585717 10 1 0 0.326821 -3.138337 0.600792 11 1 0 1.194781 -1.942599 -1.432220 12 1 0 -0.820256 0.700382 2.180391 13 1 0 -0.749928 -1.782547 2.396132 14 6 0 2.405459 0.443901 -1.178518 15 1 0 2.825817 1.437278 -1.099289 16 1 0 2.860712 -0.147592 -1.959942 17 6 0 1.118554 2.067327 0.957956 18 1 0 1.882081 2.611614 0.422870 19 1 0 0.649206 2.652355 1.735085 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2953068 1.1018143 0.9365507 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5583963692 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Alternative Path\exo\TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000772 0.000173 0.002110 Ang= 0.26 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) = 0.953547994311E-02 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000062057 0.000001545 0.000015283 2 8 -0.000064340 0.000036297 -0.000031343 3 8 -0.000032660 0.000006918 -0.000026323 4 6 0.000046839 0.000013812 -0.000028451 5 6 0.000021968 -0.000023817 0.000042206 6 6 -0.000020843 -0.000019949 -0.000008277 7 6 -0.000023710 0.000012653 -0.000027294 8 6 0.000021177 -0.000049741 0.000042518 9 6 -0.000005873 0.000027301 0.000013377 10 1 -0.000000616 0.000000248 0.000003539 11 1 -0.000008162 -0.000001332 0.000003453 12 1 -0.000007902 0.000002624 -0.000011528 13 1 -0.000005539 -0.000001846 -0.000003046 14 6 0.000008527 -0.000001747 0.000006850 15 1 0.000001236 -0.000000333 0.000001376 16 1 -0.000001097 0.000000580 -0.000001242 17 6 0.000009694 -0.000003078 0.000009208 18 1 0.000000893 -0.000000460 0.000000887 19 1 -0.000001649 0.000000325 -0.000001193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064340 RMS 0.000021796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000078241 RMS 0.000016781 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05276 0.00025 0.00927 0.01047 0.01256 Eigenvalues --- 0.01692 0.01811 0.01929 0.02004 0.02102 Eigenvalues --- 0.02404 0.02870 0.03980 0.04423 0.04546 Eigenvalues --- 0.05163 0.06653 0.07853 0.08202 0.08539 Eigenvalues --- 0.08596 0.10209 0.10456 0.10688 0.10807 Eigenvalues --- 0.10917 0.13688 0.14526 0.14898 0.15661 Eigenvalues --- 0.17934 0.19847 0.26037 0.26384 0.26849 Eigenvalues --- 0.26899 0.27280 0.27933 0.28002 0.28064 Eigenvalues --- 0.31833 0.37072 0.37417 0.39400 0.45900 Eigenvalues --- 0.50329 0.58014 0.61506 0.72927 0.75597 Eigenvalues --- 0.77296 Eigenvectors required to have negative eigenvalues: R3 D37 D29 D38 D6 1 -0.77532 -0.19705 0.18675 -0.17577 0.16952 D17 R1 D9 D31 D18 1 -0.16562 0.16239 0.14992 0.13345 -0.13233 RFO step: Lambda0=7.855868041D-08 Lambda=-2.97263862D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00289331 RMS(Int)= 0.00000185 Iteration 2 RMS(Cart)= 0.00000313 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78070 -0.00002 0.00000 0.00018 0.00018 2.78088 R2 2.69532 0.00002 0.00000 0.00008 0.00008 2.69540 R3 3.62479 0.00006 0.00000 -0.00081 -0.00081 3.62398 R4 2.63208 -0.00002 0.00000 0.00015 0.00015 2.63223 R5 2.66461 0.00001 0.00000 -0.00019 -0.00019 2.66442 R6 2.04929 0.00000 0.00000 0.00001 0.00001 2.04931 R7 2.81133 -0.00002 0.00000 0.00000 0.00000 2.81133 R8 2.06305 0.00000 0.00000 0.00001 0.00001 2.06307 R9 2.80995 0.00001 0.00000 0.00007 0.00007 2.81002 R10 2.53221 0.00000 0.00000 0.00000 0.00000 2.53221 R11 2.79562 0.00001 0.00000 0.00010 0.00010 2.79572 R12 2.53485 0.00000 0.00000 -0.00003 -0.00003 2.53481 R13 2.62145 -0.00004 0.00000 0.00013 0.00013 2.62159 R14 2.06064 0.00000 0.00000 -0.00002 -0.00002 2.06062 R15 2.06060 0.00000 0.00000 -0.00001 -0.00001 2.06059 R16 2.04385 0.00000 0.00000 0.00001 0.00001 2.04386 R17 2.04208 0.00000 0.00000 0.00001 0.00001 2.04209 R18 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R19 2.04097 0.00000 0.00000 -0.00001 -0.00001 2.04096 A1 2.28108 -0.00001 0.00000 -0.00027 -0.00027 2.28081 A2 2.09595 0.00003 0.00000 -0.00058 -0.00058 2.09537 A3 2.05875 0.00002 0.00000 0.00001 0.00001 2.05876 A4 2.11115 -0.00001 0.00000 -0.00005 -0.00005 2.11110 A5 2.10176 -0.00001 0.00000 -0.00001 -0.00001 2.10175 A6 1.67287 0.00005 0.00000 0.00087 0.00087 1.67374 A7 1.63234 -0.00003 0.00000 -0.00070 -0.00070 1.63163 A8 1.66856 -0.00001 0.00000 0.00022 0.00022 1.66878 A9 2.08669 -0.00001 0.00000 0.00001 0.00001 2.08670 A10 2.11135 -0.00001 0.00000 -0.00025 -0.00025 2.11111 A11 2.04569 0.00002 0.00000 0.00011 0.00012 2.04580 A12 2.01011 -0.00001 0.00000 -0.00013 -0.00013 2.00998 A13 2.10671 0.00000 0.00000 0.00014 0.00014 2.10685 A14 2.16630 0.00000 0.00000 -0.00001 -0.00001 2.16629 A15 2.01149 0.00000 0.00000 -0.00006 -0.00006 2.01142 A16 2.15275 0.00000 0.00000 0.00007 0.00007 2.15282 A17 2.11884 0.00000 0.00000 -0.00003 -0.00003 2.11882 A18 2.08808 0.00000 0.00000 -0.00055 -0.00055 2.08753 A19 2.02899 0.00000 0.00000 0.00006 0.00006 2.02905 A20 2.10209 0.00001 0.00000 0.00014 0.00014 2.10223 A21 2.08934 -0.00001 0.00000 -0.00018 -0.00018 2.08916 A22 2.08353 0.00000 0.00000 0.00012 0.00013 2.08365 A23 2.10314 0.00000 0.00000 0.00003 0.00003 2.10317 A24 2.15400 0.00000 0.00000 -0.00001 -0.00001 2.15400 A25 2.15561 0.00000 0.00000 -0.00001 -0.00001 2.15560 A26 1.97357 0.00000 0.00000 0.00002 0.00002 1.97358 A27 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A28 2.15194 0.00000 0.00000 0.00000 0.00000 2.15193 A29 1.97238 0.00000 0.00000 0.00000 0.00000 1.97239 D1 1.84313 0.00008 0.00000 0.00195 0.00195 1.84509 D2 1.12076 0.00003 0.00000 0.00046 0.00046 1.12122 D3 -0.97727 0.00003 0.00000 0.00044 0.00044 -0.97682 D4 -3.03322 0.00002 0.00000 0.00040 0.00040 -3.03282 D5 -1.16921 0.00001 0.00000 0.00118 0.00118 -1.16803 D6 0.53111 0.00001 0.00000 0.00087 0.00087 0.53198 D7 -2.91683 0.00000 0.00000 0.00042 0.00042 -2.91641 D8 1.81047 0.00001 0.00000 0.00089 0.00089 1.81135 D9 -2.77239 0.00000 0.00000 0.00058 0.00058 -2.77182 D10 0.06284 0.00000 0.00000 0.00013 0.00013 0.06298 D11 -0.02221 0.00000 0.00000 -0.00097 -0.00097 -0.02318 D12 2.99154 0.00000 0.00000 -0.00120 -0.00120 2.99034 D13 -3.00280 0.00001 0.00000 -0.00068 -0.00068 -3.00348 D14 0.01095 0.00000 0.00000 -0.00090 -0.00090 0.01005 D15 1.21260 0.00003 0.00000 0.00215 0.00215 1.21475 D16 -1.94078 0.00003 0.00000 0.00250 0.00250 -1.93827 D17 -0.51111 -0.00001 0.00000 0.00156 0.00156 -0.50954 D18 2.61870 -0.00001 0.00000 0.00191 0.00191 2.62061 D19 2.92551 0.00000 0.00000 0.00205 0.00205 2.92756 D20 -0.22787 0.00000 0.00000 0.00240 0.00240 -0.22547 D21 0.01251 0.00001 0.00000 -0.00352 -0.00352 0.00899 D22 3.13840 0.00000 0.00000 -0.00448 -0.00448 3.13392 D23 -3.11684 0.00002 0.00000 -0.00389 -0.00389 -3.12073 D24 0.00905 0.00001 0.00000 -0.00485 -0.00485 0.00420 D25 -3.12246 0.00000 0.00000 -0.00044 -0.00044 -3.12290 D26 0.02121 0.00000 0.00000 -0.00036 -0.00036 0.02085 D27 0.00625 0.00000 0.00000 -0.00005 -0.00005 0.00619 D28 -3.13326 0.00000 0.00000 0.00003 0.00003 -3.13324 D29 0.47613 -0.00001 0.00000 0.00351 0.00351 0.47964 D30 -3.04033 0.00000 0.00000 0.00258 0.00258 -3.03775 D31 -2.65010 0.00001 0.00000 0.00445 0.00445 -2.64565 D32 0.11663 0.00001 0.00000 0.00352 0.00352 0.12014 D33 0.00728 0.00001 0.00000 0.00027 0.00027 0.00755 D34 3.13859 0.00000 0.00000 0.00029 0.00029 3.13888 D35 3.13223 -0.00001 0.00000 -0.00075 -0.00075 3.13148 D36 -0.01964 -0.00001 0.00000 -0.00072 -0.00072 -0.02036 D37 -0.49125 0.00000 0.00000 -0.00117 -0.00117 -0.49242 D38 2.77964 0.00001 0.00000 -0.00095 -0.00095 2.77870 D39 3.04110 -0.00001 0.00000 -0.00017 -0.00017 3.04093 D40 0.02881 0.00000 0.00000 0.00005 0.00005 0.02886 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.008251 0.001800 NO RMS Displacement 0.002893 0.001200 NO Predicted change in Energy=-1.093526D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.625805 0.003540 -0.432385 2 8 0 -0.737700 -0.862839 -1.223718 3 8 0 -1.991920 1.370496 -0.610870 4 6 0 0.548953 -2.031717 0.549737 5 6 0 1.001953 -1.319032 -0.558003 6 6 0 1.413227 0.101762 -0.398565 7 6 0 0.718355 0.843114 0.687119 8 6 0 -0.270389 0.055852 1.456091 9 6 0 -0.114277 -1.317998 1.568898 10 1 0 0.566533 -3.115964 0.560801 11 1 0 1.330255 -1.835408 -1.462128 12 1 0 -0.861357 0.606826 2.188371 13 1 0 -0.602463 -1.866148 2.375262 14 6 0 2.356152 0.634021 -1.187966 15 1 0 2.700062 1.655621 -1.099392 16 1 0 2.849627 0.088051 -1.979264 17 6 0 0.968110 2.128206 0.979388 18 1 0 1.687362 2.734105 0.449201 19 1 0 0.461175 2.666572 1.766563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.471580 0.000000 3 O 1.426347 2.633711 0.000000 4 C 3.136304 2.483323 4.402055 0.000000 5 C 2.944501 1.917728 4.024876 1.392916 0.000000 6 C 3.040806 2.497562 3.640025 2.489574 1.487691 7 C 2.730065 2.946467 3.050982 2.883092 2.511102 8 C 2.325130 2.871193 2.994041 2.418831 2.750589 9 C 2.834839 2.897331 3.937630 1.409950 2.402016 10 H 3.940059 3.156279 5.295924 1.084446 2.161082 11 H 3.630480 2.297644 4.694604 2.167158 1.091727 12 H 2.795836 3.717197 3.114019 3.411159 3.837112 13 H 3.525031 3.738659 4.617730 2.164650 3.387850 14 C 4.101754 3.437119 4.447602 3.659473 2.458684 15 H 4.678397 4.263368 4.725955 4.576391 3.467743 16 H 4.735976 3.787342 5.192085 4.022731 2.722823 17 C 3.638091 4.087764 3.444535 4.203006 3.774675 18 H 4.382950 4.649472 4.064517 4.900933 4.232277 19 H 4.035170 4.778684 3.653721 4.854100 4.645545 6 7 8 9 10 6 C 0.000000 7 C 1.486997 0.000000 8 C 2.505279 1.479430 0.000000 9 C 2.867037 2.478147 1.387285 0.000000 10 H 3.462807 3.964000 3.400352 2.170816 0.000000 11 H 2.211488 3.488290 3.828176 3.397279 2.513034 12 H 3.481531 2.192049 1.090435 2.155649 4.306625 13 H 3.953453 3.454632 2.156207 1.090420 2.494165 14 C 1.339986 2.498408 3.771477 4.184937 4.508138 15 H 2.135786 2.789078 4.232415 4.886992 5.484178 16 H 2.135894 3.496004 4.640820 4.832304 4.682965 17 C 2.490655 1.341366 2.460850 3.659974 5.276154 18 H 2.779045 2.138090 3.466938 4.573748 5.957518 19 H 3.488901 2.134559 2.729000 4.030759 5.907849 11 12 13 14 15 11 H 0.000000 12 H 4.908545 0.000000 13 H 4.296732 2.493502 0.000000 14 C 2.688068 4.663985 5.263158 0.000000 15 H 3.767656 4.959139 5.948340 1.081566 0.000000 16 H 2.505118 5.604437 5.890476 1.080627 1.803835 17 C 4.669303 2.668930 4.513317 2.976016 2.746693 18 H 4.966000 3.747799 5.487744 2.745533 2.141689 19 H 5.607813 2.483861 4.695465 4.056038 3.774697 16 17 18 19 16 H 0.000000 17 C 4.056595 0.000000 18 H 3.774905 1.079599 0.000000 19 H 5.136603 1.080030 1.800982 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 16 0 -1.619188 0.127258 -0.436692 2 8 0 -0.797433 -0.813623 -1.214517 3 8 0 -1.879034 1.516053 -0.632123 4 6 0 0.390237 -2.056866 0.577320 5 6 0 0.900038 -1.393801 -0.536531 6 6 0 1.418322 -0.006875 -0.391472 7 6 0 0.778710 0.797984 0.682892 8 6 0 -0.269870 0.097618 1.456637 9 6 0 -0.219725 -1.282748 1.585609 10 1 0 0.324751 -3.139080 0.600712 11 1 0 1.190787 -1.944215 -1.433402 12 1 0 -0.819308 0.700628 2.180203 13 1 0 -0.751039 -1.782572 2.396100 14 6 0 2.401769 0.442520 -1.182950 15 1 0 2.822567 1.435779 -1.104515 16 1 0 2.854575 -0.148728 -1.965987 17 6 0 1.125134 2.063508 0.961642 18 1 0 1.890361 2.606433 0.427606 19 1 0 0.658340 2.648155 1.740587 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2947264 1.1018619 0.9371226 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5624029190 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Alternative Path\exo\TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000332 -0.000466 0.000759 Ang= -0.11 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) = 0.953564624405E-02 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000078286 0.000006011 0.000010153 2 8 0.000089917 -0.000051442 0.000015296 3 8 0.000023952 -0.000000100 0.000021259 4 6 -0.000043217 -0.000012567 0.000019275 5 6 -0.000016146 0.000023973 -0.000045870 6 6 0.000002725 -0.000000625 0.000013898 7 6 0.000035015 0.000025009 -0.000001638 8 6 -0.000033469 0.000063060 -0.000029025 9 6 0.000005868 -0.000060344 -0.000017084 10 1 0.000002449 -0.000001283 -0.000000852 11 1 -0.000005407 0.000009270 -0.000005213 12 1 0.000010178 0.000000733 0.000018525 13 1 0.000008476 0.000000014 0.000004610 14 6 0.000010344 -0.000003961 0.000012398 15 1 -0.000000225 0.000000495 -0.000000430 16 1 -0.000000015 -0.000000278 -0.000000375 17 6 -0.000012311 0.000001303 -0.000014742 18 1 -0.000001290 0.000000835 -0.000001434 19 1 0.000001443 -0.000000103 0.000001249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089917 RMS 0.000025445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072695 RMS 0.000019449 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04880 0.00127 0.00929 0.01038 0.01240 Eigenvalues --- 0.01692 0.01799 0.01927 0.02013 0.02102 Eigenvalues --- 0.02460 0.02871 0.03931 0.04421 0.04539 Eigenvalues --- 0.05242 0.06639 0.07849 0.08234 0.08540 Eigenvalues --- 0.08596 0.10206 0.10456 0.10688 0.10808 Eigenvalues --- 0.10917 0.13688 0.14542 0.14898 0.15669 Eigenvalues --- 0.17933 0.20044 0.26038 0.26384 0.26849 Eigenvalues --- 0.26899 0.27278 0.27933 0.28005 0.28066 Eigenvalues --- 0.31672 0.37079 0.37405 0.39406 0.45879 Eigenvalues --- 0.50328 0.58024 0.61544 0.72917 0.75596 Eigenvalues --- 0.77296 Eigenvectors required to have negative eigenvalues: R3 D29 D37 D38 D6 1 -0.77383 0.21347 -0.20347 -0.17866 0.16736 D31 R1 D9 D17 R5 1 0.16424 0.16378 0.14308 -0.14287 -0.12995 RFO step: Lambda0=1.005950060D-07 Lambda=-6.82345916D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00425781 RMS(Int)= 0.00000367 Iteration 2 RMS(Cart)= 0.00000648 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78088 0.00005 0.00000 -0.00013 -0.00013 2.78075 R2 2.69540 -0.00001 0.00000 -0.00009 -0.00009 2.69532 R3 3.62398 -0.00006 0.00000 -0.00038 -0.00038 3.62360 R4 2.63223 0.00002 0.00000 -0.00004 -0.00004 2.63219 R5 2.66442 -0.00001 0.00000 0.00007 0.00007 2.66449 R6 2.04931 0.00000 0.00000 -0.00002 -0.00002 2.04928 R7 2.81133 0.00002 0.00000 0.00004 0.00004 2.81136 R8 2.06307 0.00000 0.00000 -0.00002 -0.00002 2.06304 R9 2.81002 -0.00001 0.00000 -0.00002 -0.00002 2.80999 R10 2.53221 0.00000 0.00000 -0.00002 -0.00002 2.53218 R11 2.79572 0.00001 0.00000 -0.00006 -0.00006 2.79566 R12 2.53481 0.00000 0.00000 0.00003 0.00003 2.53485 R13 2.62159 0.00007 0.00000 -0.00008 -0.00008 2.62151 R14 2.06062 0.00001 0.00000 0.00001 0.00001 2.06063 R15 2.06059 0.00000 0.00000 0.00001 0.00001 2.06060 R16 2.04386 0.00000 0.00000 -0.00001 -0.00001 2.04385 R17 2.04209 0.00000 0.00000 -0.00001 -0.00001 2.04208 R18 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R19 2.04096 0.00000 0.00000 0.00001 0.00001 2.04097 A1 2.28081 0.00001 0.00000 0.00037 0.00037 2.28118 A2 2.09537 -0.00001 0.00000 0.00052 0.00052 2.09589 A3 2.05876 -0.00002 0.00000 -0.00008 -0.00008 2.05868 A4 2.11110 0.00001 0.00000 0.00007 0.00007 2.11117 A5 2.10175 0.00001 0.00000 0.00005 0.00005 2.10181 A6 1.67374 -0.00005 0.00000 0.00015 0.00015 1.67389 A7 1.63163 0.00004 0.00000 0.00091 0.00091 1.63255 A8 1.66878 0.00001 0.00000 -0.00054 -0.00054 1.66824 A9 2.08670 0.00001 0.00000 -0.00047 -0.00047 2.08623 A10 2.11111 0.00002 0.00000 0.00022 0.00023 2.11133 A11 2.04580 -0.00002 0.00000 0.00009 0.00009 2.04589 A12 2.00998 0.00003 0.00000 0.00000 0.00000 2.00998 A13 2.10685 -0.00001 0.00000 -0.00009 -0.00009 2.10676 A14 2.16629 -0.00001 0.00000 0.00007 0.00008 2.16637 A15 2.01142 -0.00002 0.00000 0.00002 0.00001 2.01144 A16 2.15282 0.00001 0.00000 -0.00008 -0.00008 2.15274 A17 2.11882 0.00001 0.00000 0.00008 0.00008 2.11890 A18 2.08753 0.00000 0.00000 0.00052 0.00051 2.08804 A19 2.02905 0.00000 0.00000 -0.00005 -0.00005 2.02899 A20 2.10223 0.00000 0.00000 -0.00013 -0.00013 2.10210 A21 2.08916 0.00001 0.00000 0.00012 0.00012 2.08928 A22 2.08365 -0.00001 0.00000 -0.00006 -0.00006 2.08359 A23 2.10317 0.00000 0.00000 -0.00005 -0.00005 2.10312 A24 2.15400 0.00000 0.00000 0.00001 0.00001 2.15400 A25 2.15560 0.00000 0.00000 0.00001 0.00001 2.15562 A26 1.97358 0.00000 0.00000 -0.00002 -0.00002 1.97357 A27 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A28 2.15193 0.00000 0.00000 0.00000 0.00000 2.15194 A29 1.97239 0.00000 0.00000 -0.00001 -0.00001 1.97238 D1 1.84509 -0.00006 0.00000 0.00118 0.00118 1.84627 D2 1.12122 -0.00003 0.00000 -0.00145 -0.00146 1.11976 D3 -0.97682 -0.00004 0.00000 -0.00114 -0.00114 -0.97796 D4 -3.03282 -0.00002 0.00000 -0.00130 -0.00130 -3.03412 D5 -1.16803 -0.00002 0.00000 -0.00059 -0.00059 -1.16862 D6 0.53198 0.00000 0.00000 0.00048 0.00048 0.53246 D7 -2.91641 0.00000 0.00000 -0.00009 -0.00009 -2.91650 D8 1.81135 -0.00002 0.00000 -0.00035 -0.00035 1.81100 D9 -2.77182 0.00000 0.00000 0.00071 0.00071 -2.77111 D10 0.06298 0.00001 0.00000 0.00015 0.00015 0.06313 D11 -0.02318 0.00000 0.00000 0.00094 0.00094 -0.02224 D12 2.99034 0.00001 0.00000 0.00104 0.00104 2.99138 D13 -3.00348 -0.00001 0.00000 0.00071 0.00071 -3.00277 D14 0.01005 0.00000 0.00000 0.00080 0.00080 0.01085 D15 1.21475 -0.00004 0.00000 -0.00321 -0.00321 1.21154 D16 -1.93827 -0.00004 0.00000 -0.00437 -0.00437 -1.94264 D17 -0.50954 0.00000 0.00000 -0.00384 -0.00384 -0.51339 D18 2.62061 0.00000 0.00000 -0.00500 -0.00500 2.61561 D19 2.92756 -0.00001 0.00000 -0.00333 -0.00333 2.92423 D20 -0.22547 -0.00001 0.00000 -0.00449 -0.00449 -0.22996 D21 0.00899 -0.00001 0.00000 0.00540 0.00540 0.01439 D22 3.13392 0.00000 0.00000 0.00622 0.00622 3.14014 D23 -3.12073 -0.00001 0.00000 0.00661 0.00661 -3.11412 D24 0.00420 0.00000 0.00000 0.00742 0.00742 0.01163 D25 -3.12290 0.00000 0.00000 0.00111 0.00111 -3.12179 D26 0.02085 0.00000 0.00000 0.00105 0.00105 0.02190 D27 0.00619 0.00000 0.00000 -0.00016 -0.00016 0.00604 D28 -3.13324 0.00000 0.00000 -0.00022 -0.00022 -3.13346 D29 0.47964 0.00000 0.00000 -0.00417 -0.00417 0.47547 D30 -3.03775 -0.00001 0.00000 -0.00327 -0.00327 -3.04103 D31 -2.64565 -0.00001 0.00000 -0.00497 -0.00497 -2.65061 D32 0.12014 -0.00002 0.00000 -0.00407 -0.00407 0.11607 D33 0.00755 0.00000 0.00000 -0.00006 -0.00006 0.00748 D34 3.13888 0.00000 0.00000 -0.00015 -0.00015 3.13873 D35 3.13148 0.00001 0.00000 0.00080 0.00080 3.13229 D36 -0.02036 0.00001 0.00000 0.00071 0.00071 -0.01965 D37 -0.49242 0.00000 0.00000 0.00081 0.00081 -0.49160 D38 2.77870 -0.00001 0.00000 0.00072 0.00072 2.77942 D39 3.04093 0.00001 0.00000 -0.00015 -0.00015 3.04078 D40 0.02886 0.00000 0.00000 -0.00024 -0.00024 0.02862 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.012695 0.001800 NO RMS Displacement 0.004258 0.001200 NO Predicted change in Energy=-2.908721D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.627261 0.004152 -0.429866 2 8 0 -0.739358 -0.860470 -1.223214 3 8 0 -1.994759 1.371040 -0.605638 4 6 0 0.548277 -2.032001 0.547742 5 6 0 1.000461 -1.318498 -0.559777 6 6 0 1.413940 0.101461 -0.398430 7 6 0 0.718084 0.843265 0.686299 8 6 0 -0.268514 0.055296 1.457240 9 6 0 -0.112722 -1.318661 1.568668 10 1 0 0.564867 -3.116263 0.557638 11 1 0 1.327028 -1.833930 -1.465053 12 1 0 -0.858009 0.605785 2.191075 13 1 0 -0.599530 -1.867199 2.375605 14 6 0 2.360437 0.632119 -1.184605 15 1 0 2.706780 1.652705 -1.093933 16 1 0 2.854718 0.085738 -1.975109 17 6 0 0.964662 2.129695 0.975444 18 1 0 1.681794 2.736326 0.443222 19 1 0 0.456958 2.668500 1.761831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.471511 0.000000 3 O 1.426301 2.633832 0.000000 4 C 3.136017 2.483298 4.402046 0.000000 5 C 2.944690 1.917526 4.025799 1.392895 0.000000 6 C 3.042920 2.498453 3.643349 2.489231 1.487709 7 C 2.729575 2.945011 3.050765 2.883607 2.511107 8 C 2.325936 2.871438 2.994424 2.418914 2.750630 9 C 2.835102 2.897795 3.937533 1.409987 2.401969 10 H 3.939236 3.156111 5.295355 1.084434 2.161092 11 H 3.630149 2.296968 4.695178 2.167264 1.091715 12 H 2.796971 3.717708 3.114390 3.411173 3.837182 13 H 3.525458 3.739593 4.617431 2.164649 3.387848 14 C 4.106788 3.440645 4.455215 3.658208 2.458628 15 H 4.684296 4.267157 4.735213 4.575073 3.467693 16 H 4.741578 3.791838 5.200469 4.021102 2.722739 17 C 3.634680 4.083977 3.439993 4.204286 3.774681 18 H 4.379144 4.644989 4.059699 4.902319 4.232235 19 H 4.030664 4.774442 3.646810 4.855622 4.645579 6 7 8 9 10 6 C 0.000000 7 C 1.486985 0.000000 8 C 2.505253 1.479400 0.000000 9 C 2.866516 2.478454 1.387243 0.000000 10 H 3.462475 3.964579 3.400381 2.170871 0.000000 11 H 2.211555 3.488051 3.828150 3.397330 2.513275 12 H 3.481613 2.191990 1.090439 2.155536 4.306545 13 H 3.952841 3.454921 2.156143 1.090424 2.494190 14 C 1.339973 2.498437 3.771400 4.183607 4.506645 15 H 2.135772 2.789145 4.232326 4.885494 5.482566 16 H 2.135885 3.496018 4.640746 4.830775 4.680922 17 C 2.490605 1.341383 2.460891 3.661124 5.277733 18 H 2.778964 2.138107 3.466967 4.574913 5.959313 19 H 3.488872 2.134582 2.729088 4.032282 5.909755 11 12 13 14 15 11 H 0.000000 12 H 4.908551 0.000000 13 H 4.296905 2.493294 0.000000 14 C 2.688491 4.664151 5.261473 0.000000 15 H 3.768033 4.959339 5.946353 1.081559 0.000000 16 H 2.505817 5.604630 5.888506 1.080621 1.803813 17 C 4.668796 2.668743 4.514677 2.976026 2.746783 18 H 4.965341 3.747638 5.489170 2.745554 2.141887 19 H 5.607288 2.483583 4.697388 4.056052 3.774775 16 17 18 19 16 H 0.000000 17 C 4.056578 0.000000 18 H 3.774877 1.079601 0.000000 19 H 5.136597 1.080037 1.800986 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 16 0 -1.619989 0.119944 -0.437666 2 8 0 -0.792708 -0.816116 -1.215317 3 8 0 -1.887235 1.507434 -0.632053 4 6 0 0.398402 -2.055108 0.577147 5 6 0 0.906293 -1.389820 -0.536224 6 6 0 1.420130 -0.001386 -0.389586 7 6 0 0.774103 0.801995 0.682026 8 6 0 -0.270495 0.096695 1.456616 9 6 0 -0.214591 -1.283416 1.585510 10 1 0 0.336832 -3.137546 0.600211 11 1 0 1.199402 -1.938635 -1.433292 12 1 0 -0.822468 0.697254 2.180295 13 1 0 -0.743641 -1.785429 2.396134 14 6 0 2.406280 0.449986 -1.176541 15 1 0 2.824753 1.444062 -1.096151 16 1 0 2.863866 -0.140332 -1.957491 17 6 0 1.111225 2.070853 0.957082 18 1 0 1.872813 2.617655 0.421798 19 1 0 0.639726 2.654530 1.733928 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2958147 1.1015456 0.9362511 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5542283735 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Alternative Path\exo\TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000268 0.000546 -0.002255 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) = 0.953545557280E-02 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000047754 0.000015755 0.000014865 2 8 0.000052406 -0.000047249 0.000001257 3 8 0.000014134 0.000000870 0.000013453 4 6 -0.000028766 -0.000008299 0.000014659 5 6 0.000005296 0.000016333 -0.000029505 6 6 0.000004377 -0.000001392 0.000012903 7 6 0.000012293 0.000014201 -0.000005952 8 6 -0.000020919 0.000044622 -0.000017196 9 6 0.000006347 -0.000040251 -0.000007058 10 1 -0.000003086 -0.000001043 0.000000152 11 1 0.000005315 0.000004833 -0.000001410 12 1 0.000002440 0.000002371 0.000006365 13 1 0.000001401 -0.000000696 0.000000362 14 6 -0.000007762 0.000003577 -0.000004718 15 1 -0.000000562 0.000000439 -0.000000688 16 1 0.000000342 -0.000000354 0.000000203 17 6 0.000004333 -0.000004033 0.000002375 18 1 0.000000033 0.000000174 -0.000000193 19 1 0.000000132 0.000000143 0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052406 RMS 0.000016573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048384 RMS 0.000013154 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05281 0.00215 0.01045 0.01145 0.01248 Eigenvalues --- 0.01693 0.01831 0.01929 0.01999 0.02100 Eigenvalues --- 0.02453 0.02886 0.04015 0.04420 0.04547 Eigenvalues --- 0.05360 0.06669 0.07848 0.08250 0.08540 Eigenvalues --- 0.08596 0.10212 0.10456 0.10688 0.10808 Eigenvalues --- 0.10917 0.13688 0.14565 0.14899 0.15677 Eigenvalues --- 0.17936 0.20194 0.26038 0.26383 0.26849 Eigenvalues --- 0.26899 0.27278 0.27933 0.28007 0.28067 Eigenvalues --- 0.31603 0.37085 0.37402 0.39412 0.45869 Eigenvalues --- 0.50327 0.58025 0.61561 0.72914 0.75596 Eigenvalues --- 0.77296 Eigenvectors required to have negative eigenvalues: R3 D29 D37 D38 D6 1 -0.77760 0.20412 -0.20330 -0.18165 0.16641 R1 D31 D9 D17 R5 1 0.16613 0.15348 0.15160 -0.15132 -0.13146 RFO step: Lambda0=3.809466823D-08 Lambda=-1.51293707D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00116781 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78075 0.00005 0.00000 0.00003 0.00003 2.78078 R2 2.69532 0.00000 0.00000 0.00002 0.00002 2.69534 R3 3.62360 -0.00003 0.00000 0.00074 0.00074 3.62433 R4 2.63219 0.00002 0.00000 -0.00005 -0.00005 2.63214 R5 2.66449 0.00000 0.00000 0.00006 0.00006 2.66455 R6 2.04928 0.00000 0.00000 0.00001 0.00001 2.04929 R7 2.81136 0.00001 0.00000 -0.00004 -0.00004 2.81132 R8 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R9 2.80999 -0.00001 0.00000 -0.00002 -0.00002 2.80997 R10 2.53218 0.00000 0.00000 0.00002 0.00002 2.53220 R11 2.79566 0.00000 0.00000 0.00002 0.00002 2.79568 R12 2.53485 0.00000 0.00000 -0.00001 -0.00001 2.53484 R13 2.62151 0.00005 0.00000 0.00001 0.00001 2.62152 R14 2.06063 0.00000 0.00000 0.00001 0.00001 2.06064 R15 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R16 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R17 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R18 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R19 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 A1 2.28118 0.00001 0.00000 -0.00009 -0.00009 2.28109 A2 2.09589 -0.00003 0.00000 -0.00006 -0.00006 2.09583 A3 2.05868 -0.00001 0.00000 0.00005 0.00005 2.05872 A4 2.11117 0.00001 0.00000 0.00001 0.00001 2.11118 A5 2.10181 0.00001 0.00000 -0.00005 -0.00005 2.10175 A6 1.67389 -0.00004 0.00000 -0.00054 -0.00054 1.67334 A7 1.63255 0.00002 0.00000 -0.00018 -0.00018 1.63236 A8 1.66824 0.00001 0.00000 0.00020 0.00020 1.66843 A9 2.08623 0.00000 0.00000 0.00025 0.00025 2.08648 A10 2.11133 0.00001 0.00000 0.00002 0.00002 2.11135 A11 2.04589 -0.00001 0.00000 -0.00011 -0.00011 2.04578 A12 2.00998 0.00001 0.00000 0.00010 0.00010 2.01008 A13 2.10676 -0.00001 0.00000 -0.00002 -0.00002 2.10674 A14 2.16637 -0.00001 0.00000 -0.00008 -0.00008 2.16629 A15 2.01144 -0.00001 0.00000 0.00000 0.00000 2.01144 A16 2.15274 0.00000 0.00000 0.00003 0.00003 2.15277 A17 2.11890 0.00001 0.00000 -0.00003 -0.00003 2.11886 A18 2.08804 0.00000 0.00000 -0.00005 -0.00005 2.08799 A19 2.02899 0.00000 0.00000 -0.00001 -0.00001 2.02899 A20 2.10210 0.00000 0.00000 0.00003 0.00003 2.10213 A21 2.08928 0.00001 0.00000 0.00003 0.00003 2.08931 A22 2.08359 0.00000 0.00000 -0.00003 -0.00003 2.08356 A23 2.10312 0.00000 0.00000 0.00001 0.00001 2.10313 A24 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A25 2.15562 0.00000 0.00000 0.00000 0.00000 2.15561 A26 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A27 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A28 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A29 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 D1 1.84627 -0.00004 0.00000 -0.00136 -0.00136 1.84491 D2 1.11976 -0.00002 0.00000 0.00060 0.00060 1.12036 D3 -0.97796 -0.00002 0.00000 0.00044 0.00044 -0.97752 D4 -3.03412 -0.00001 0.00000 0.00055 0.00055 -3.03357 D5 -1.16862 -0.00001 0.00000 -0.00021 -0.00021 -1.16884 D6 0.53246 -0.00001 0.00000 -0.00070 -0.00070 0.53175 D7 -2.91650 0.00000 0.00000 -0.00011 -0.00011 -2.91661 D8 1.81100 -0.00001 0.00000 -0.00020 -0.00020 1.81080 D9 -2.77111 0.00000 0.00000 -0.00069 -0.00069 -2.77179 D10 0.06313 0.00000 0.00000 -0.00010 -0.00010 0.06303 D11 -0.02224 0.00000 0.00000 -0.00008 -0.00008 -0.02232 D12 2.99138 0.00000 0.00000 -0.00003 -0.00003 2.99134 D13 -3.00277 -0.00001 0.00000 -0.00010 -0.00010 -3.00287 D14 0.01085 0.00000 0.00000 -0.00005 -0.00005 0.01079 D15 1.21154 -0.00003 0.00000 0.00079 0.00079 1.21233 D16 -1.94264 -0.00002 0.00000 0.00121 0.00121 -1.94143 D17 -0.51339 0.00001 0.00000 0.00149 0.00149 -0.51190 D18 2.61561 0.00001 0.00000 0.00191 0.00191 2.61753 D19 2.92423 0.00000 0.00000 0.00090 0.00090 2.92513 D20 -0.22996 0.00000 0.00000 0.00133 0.00133 -0.22863 D21 0.01439 -0.00001 0.00000 -0.00145 -0.00145 0.01294 D22 3.14014 -0.00001 0.00000 -0.00168 -0.00168 3.13846 D23 -3.11412 -0.00002 0.00000 -0.00189 -0.00189 -3.11602 D24 0.01163 -0.00001 0.00000 -0.00212 -0.00212 0.00950 D25 -3.12179 0.00000 0.00000 -0.00039 -0.00039 -3.12218 D26 0.02190 0.00000 0.00000 -0.00037 -0.00037 0.02153 D27 0.00604 0.00000 0.00000 0.00008 0.00008 0.00611 D28 -3.13346 0.00000 0.00000 0.00009 0.00009 -3.13336 D29 0.47547 0.00000 0.00000 0.00073 0.00073 0.47620 D30 -3.04103 0.00000 0.00000 0.00065 0.00065 -3.04037 D31 -2.65061 0.00000 0.00000 0.00096 0.00096 -2.64966 D32 0.11607 0.00000 0.00000 0.00088 0.00088 0.11695 D33 0.00748 0.00000 0.00000 0.00003 0.00003 0.00751 D34 3.13873 0.00000 0.00000 0.00003 0.00003 3.13876 D35 3.13229 0.00000 0.00000 -0.00022 -0.00022 3.13207 D36 -0.01965 0.00000 0.00000 -0.00022 -0.00022 -0.01987 D37 -0.49160 0.00000 0.00000 0.00009 0.00009 -0.49152 D38 2.77942 0.00000 0.00000 0.00005 0.00005 2.77947 D39 3.04078 0.00001 0.00000 0.00018 0.00018 3.04096 D40 0.02862 0.00000 0.00000 0.00014 0.00014 0.02876 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.003717 0.001800 NO RMS Displacement 0.001168 0.001200 YES Predicted change in Energy=-5.659952D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.627137 0.003665 -0.430604 2 8 0 -0.739038 -0.861407 -1.223273 3 8 0 -1.993638 1.370791 -0.606691 4 6 0 0.548284 -2.031968 0.548160 5 6 0 1.001158 -1.318685 -0.559183 6 6 0 1.413864 0.101535 -0.398364 7 6 0 0.718244 0.843267 0.686548 8 6 0 -0.268887 0.055506 1.457042 9 6 0 -0.113286 -1.318463 1.568642 10 1 0 0.564803 -3.116235 0.558252 11 1 0 1.328320 -1.834270 -1.464156 12 1 0 -0.858642 0.606143 2.190563 13 1 0 -0.600604 -1.866916 2.375328 14 6 0 2.359276 0.632714 -1.185512 15 1 0 2.704813 1.653635 -1.095510 16 1 0 2.853379 0.086458 -1.976215 17 6 0 0.965606 2.129375 0.976431 18 1 0 1.683270 2.735811 0.444703 19 1 0 0.458069 2.668102 1.762978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.471527 0.000000 3 O 1.426311 2.633800 0.000000 4 C 3.135959 2.483020 4.401571 0.000000 5 C 2.945008 1.917915 4.025462 1.392866 0.000000 6 C 3.042746 2.498543 3.642181 2.489372 1.487688 7 C 2.730159 2.945674 3.050419 2.883577 2.511159 8 C 2.326099 2.871560 2.993950 2.418964 2.750741 9 C 2.834917 2.897456 3.936990 1.410017 2.402004 10 H 3.939063 3.155643 5.294915 1.084439 2.161076 11 H 3.630559 2.297489 4.695005 2.167247 1.091714 12 H 2.797156 3.717833 3.114087 3.411241 3.837306 13 H 3.525067 3.739002 4.616896 2.164654 3.387853 14 C 4.105737 3.439967 4.452825 3.658667 2.458604 15 H 4.682979 4.266365 4.732271 4.575581 3.467676 16 H 4.740336 3.790887 5.197950 4.021649 2.722707 17 C 3.636029 4.085252 3.440763 4.204088 3.774717 18 H 4.380590 4.646471 4.060586 4.902103 4.232257 19 H 4.032258 4.775792 3.648180 4.855366 4.645626 6 7 8 9 10 6 C 0.000000 7 C 1.486973 0.000000 8 C 2.505254 1.479410 0.000000 9 C 2.866652 2.478429 1.387248 0.000000 10 H 3.462667 3.964550 3.400412 2.170870 0.000000 11 H 2.211464 3.488112 3.828279 3.397373 2.513270 12 H 3.481588 2.191999 1.090443 2.155563 4.306592 13 H 3.953005 3.454914 2.156153 1.090423 2.494140 14 C 1.339984 2.498385 3.771405 4.184019 4.507268 15 H 2.135784 2.789065 4.232308 4.885975 5.483268 16 H 2.135894 3.495979 4.640771 4.831244 4.681703 17 C 2.490608 1.341378 2.460872 3.660917 5.277494 18 H 2.778983 2.138103 3.466955 4.574712 5.959052 19 H 3.488869 2.134576 2.729051 4.031986 5.909425 11 12 13 14 15 11 H 0.000000 12 H 4.908706 0.000000 13 H 4.296912 2.493340 0.000000 14 C 2.688219 4.664074 5.261998 0.000000 15 H 3.767772 4.959207 5.946997 1.081561 0.000000 16 H 2.505435 5.604571 5.889108 1.080623 1.803817 17 C 4.668887 2.668751 4.514451 2.975955 2.746655 18 H 4.965417 3.747643 5.488942 2.745469 2.141708 19 H 5.607413 2.483592 4.697036 4.055981 3.774647 16 17 18 19 16 H 0.000000 17 C 4.056515 0.000000 18 H 3.774794 1.079602 0.000000 19 H 5.136532 1.080035 1.800986 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 16 0 -1.619930 0.122791 -0.437631 2 8 0 -0.794637 -0.815352 -1.214916 3 8 0 -1.883500 1.510966 -0.632226 4 6 0 0.394471 -2.055702 0.577553 5 6 0 0.903916 -1.391682 -0.535829 6 6 0 1.419801 -0.003954 -0.389921 7 6 0 0.775999 0.800610 0.682126 8 6 0 -0.270205 0.097612 1.456661 9 6 0 -0.217168 -1.282604 1.585702 10 1 0 0.330700 -3.138014 0.600832 11 1 0 1.196179 -1.941264 -1.432703 12 1 0 -0.820962 0.699419 2.180236 13 1 0 -0.747399 -1.783454 2.396273 14 6 0 2.405498 0.446060 -1.178238 15 1 0 2.825187 1.439693 -1.098685 16 1 0 2.861451 -0.145021 -1.959567 17 6 0 1.116484 2.068430 0.957801 18 1 0 1.879459 2.613501 0.422725 19 1 0 0.646596 2.652945 1.734992 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955026 1.1016311 0.9364340 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5545649741 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Alternative Path\exo\TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000049 -0.000119 0.000969 Ang= 0.11 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) = 0.953540126955E-02 A.U. after 12 cycles NFock= 11 Conv=0.68D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000005087 -0.000000823 -0.000003752 2 8 -0.000006989 0.000005300 -0.000000229 3 8 -0.000001182 0.000000256 -0.000001246 4 6 0.000005849 0.000002232 -0.000002160 5 6 0.000002650 -0.000003014 0.000005488 6 6 -0.000002267 -0.000000887 -0.000000560 7 6 -0.000001537 -0.000001946 0.000000550 8 6 0.000002363 -0.000005725 0.000001951 9 6 0.000000188 0.000004407 0.000002570 10 1 -0.000000970 -0.000000015 -0.000000752 11 1 -0.000001744 0.000000087 0.000000122 12 1 -0.000000410 -0.000000078 -0.000000809 13 1 -0.000000673 -0.000000135 -0.000000390 14 6 0.000000004 -0.000000150 -0.000000563 15 1 0.000000114 -0.000000046 0.000000118 16 1 0.000000006 0.000000013 -0.000000024 17 6 -0.000000525 0.000000501 -0.000000399 18 1 0.000000072 -0.000000008 0.000000090 19 1 -0.000000035 0.000000028 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006989 RMS 0.000002289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008352 RMS 0.000002156 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05324 0.00212 0.01042 0.01164 0.01244 Eigenvalues --- 0.01693 0.01839 0.01933 0.01985 0.02107 Eigenvalues --- 0.02466 0.02888 0.04046 0.04419 0.04549 Eigenvalues --- 0.05416 0.06676 0.07846 0.08243 0.08540 Eigenvalues --- 0.08596 0.10211 0.10456 0.10688 0.10808 Eigenvalues --- 0.10917 0.13689 0.14584 0.14899 0.15683 Eigenvalues --- 0.17936 0.20337 0.26039 0.26383 0.26849 Eigenvalues --- 0.26899 0.27277 0.27933 0.28009 0.28069 Eigenvalues --- 0.31548 0.37091 0.37399 0.39419 0.45855 Eigenvalues --- 0.50327 0.58034 0.61576 0.72910 0.75596 Eigenvalues --- 0.77296 Eigenvectors required to have negative eigenvalues: R3 D29 D37 D38 D6 1 -0.77315 0.20415 -0.20269 -0.18039 0.17340 R1 D31 D9 D17 R5 1 0.16903 0.16128 0.15766 -0.15748 -0.13168 RFO step: Lambda0=1.103918849D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004297 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 2.78078 -0.00001 0.00000 0.00001 0.00001 2.78079 R2 2.69534 0.00000 0.00000 0.00000 0.00000 2.69534 R3 3.62433 0.00001 0.00000 -0.00009 -0.00009 3.62424 R4 2.63214 0.00000 0.00000 0.00001 0.00001 2.63214 R5 2.66455 0.00000 0.00000 -0.00001 -0.00001 2.66453 R6 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R7 2.81132 0.00000 0.00000 0.00000 0.00000 2.81132 R8 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R9 2.80997 0.00000 0.00000 0.00000 0.00000 2.80997 R10 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 R11 2.79568 0.00000 0.00000 0.00000 0.00000 2.79568 R12 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R13 2.62152 -0.00001 0.00000 0.00001 0.00001 2.62153 R14 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R15 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R16 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R17 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R18 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R19 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 A1 2.28109 0.00000 0.00000 -0.00001 -0.00001 2.28108 A2 2.09583 0.00001 0.00000 -0.00001 -0.00001 2.09582 A3 2.05872 0.00000 0.00000 0.00000 0.00000 2.05872 A4 2.11118 0.00000 0.00000 -0.00001 -0.00001 2.11117 A5 2.10175 0.00000 0.00000 0.00000 0.00000 2.10176 A6 1.67334 0.00001 0.00000 0.00006 0.00006 1.67340 A7 1.63236 -0.00001 0.00000 -0.00001 -0.00001 1.63235 A8 1.66843 0.00000 0.00000 -0.00003 -0.00003 1.66841 A9 2.08648 0.00000 0.00000 -0.00001 -0.00001 2.08647 A10 2.11135 0.00000 0.00000 -0.00001 -0.00001 2.11134 A11 2.04578 0.00000 0.00000 0.00001 0.00001 2.04579 A12 2.01008 0.00000 0.00000 -0.00001 -0.00001 2.01007 A13 2.10674 0.00000 0.00000 0.00000 0.00000 2.10675 A14 2.16629 0.00000 0.00000 0.00001 0.00001 2.16630 A15 2.01144 0.00000 0.00000 0.00000 0.00000 2.01143 A16 2.15277 0.00000 0.00000 0.00000 0.00000 2.15277 A17 2.11886 0.00000 0.00000 0.00000 0.00000 2.11887 A18 2.08799 0.00000 0.00000 -0.00001 -0.00001 2.08798 A19 2.02899 0.00000 0.00000 0.00000 0.00000 2.02899 A20 2.10213 0.00000 0.00000 0.00000 0.00000 2.10212 A21 2.08931 0.00000 0.00000 -0.00001 -0.00001 2.08930 A22 2.08356 0.00000 0.00000 0.00001 0.00001 2.08356 A23 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A24 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A25 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A26 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A27 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A28 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A29 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 D1 1.84491 0.00000 0.00000 0.00003 0.00003 1.84494 D2 1.12036 0.00000 0.00000 0.00002 0.00002 1.12038 D3 -0.97752 0.00000 0.00000 0.00003 0.00003 -0.97750 D4 -3.03357 0.00000 0.00000 0.00002 0.00002 -3.03355 D5 -1.16884 0.00000 0.00000 0.00004 0.00004 -1.16880 D6 0.53175 0.00000 0.00000 0.00006 0.00006 0.53182 D7 -2.91661 0.00000 0.00000 0.00004 0.00004 -2.91657 D8 1.81080 0.00000 0.00000 0.00000 0.00000 1.81080 D9 -2.77179 0.00000 0.00000 0.00002 0.00002 -2.77177 D10 0.06303 0.00000 0.00000 0.00000 0.00000 0.06303 D11 -0.02232 0.00000 0.00000 -0.00001 -0.00001 -0.02233 D12 2.99134 0.00000 0.00000 -0.00003 -0.00003 2.99131 D13 -3.00287 0.00000 0.00000 0.00003 0.00003 -3.00284 D14 0.01079 0.00000 0.00000 0.00001 0.00001 0.01080 D15 1.21233 0.00001 0.00000 0.00002 0.00002 1.21235 D16 -1.94143 0.00001 0.00000 0.00002 0.00002 -1.94140 D17 -0.51190 0.00000 0.00000 -0.00005 -0.00005 -0.51195 D18 2.61753 0.00000 0.00000 -0.00004 -0.00004 2.61749 D19 2.92513 0.00000 0.00000 -0.00002 -0.00002 2.92511 D20 -0.22863 0.00000 0.00000 -0.00001 -0.00001 -0.22864 D21 0.01294 0.00000 0.00000 -0.00001 -0.00001 0.01293 D22 3.13846 0.00000 0.00000 0.00001 0.00001 3.13847 D23 -3.11602 0.00000 0.00000 -0.00002 -0.00002 -3.11603 D24 0.00950 0.00000 0.00000 0.00000 0.00000 0.00951 D25 -3.12218 0.00000 0.00000 0.00000 0.00000 -3.12218 D26 0.02153 0.00000 0.00000 0.00000 0.00000 0.02152 D27 0.00611 0.00000 0.00000 0.00001 0.00001 0.00612 D28 -3.13336 0.00000 0.00000 0.00000 0.00000 -3.13336 D29 0.47620 0.00000 0.00000 0.00006 0.00006 0.47626 D30 -3.04037 0.00000 0.00000 0.00002 0.00002 -3.04035 D31 -2.64966 0.00000 0.00000 0.00004 0.00004 -2.64962 D32 0.11695 0.00000 0.00000 0.00000 0.00000 0.11695 D33 0.00751 0.00000 0.00000 -0.00001 -0.00001 0.00750 D34 3.13876 0.00000 0.00000 -0.00001 -0.00001 3.13875 D35 3.13207 0.00000 0.00000 0.00001 0.00001 3.13208 D36 -0.01987 0.00000 0.00000 0.00002 0.00002 -0.01985 D37 -0.49152 0.00000 0.00000 -0.00005 -0.00005 -0.49157 D38 2.77947 0.00000 0.00000 -0.00003 -0.00003 2.77944 D39 3.04096 0.00000 0.00000 -0.00001 -0.00001 3.04095 D40 0.02876 0.00000 0.00000 0.00001 0.00001 0.02877 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000159 0.001800 YES RMS Displacement 0.000043 0.001200 YES Predicted change in Energy=-3.487823D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4715 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4263 -DE/DX = 0.0 ! ! R3 R(2,5) 1.9179 -DE/DX = 0.0 ! ! R4 R(4,5) 1.3929 -DE/DX = 0.0 ! ! R5 R(4,9) 1.41 -DE/DX = 0.0 ! ! R6 R(4,10) 1.0844 -DE/DX = 0.0 ! ! R7 R(5,6) 1.4877 -DE/DX = 0.0 ! ! R8 R(5,11) 1.0917 -DE/DX = 0.0 ! ! R9 R(6,7) 1.487 -DE/DX = 0.0 ! ! R10 R(6,14) 1.34 -DE/DX = 0.0 ! ! R11 R(7,8) 1.4794 -DE/DX = 0.0 ! ! R12 R(7,17) 1.3414 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3872 -DE/DX = 0.0 ! ! R14 R(8,12) 1.0904 -DE/DX = 0.0 ! ! R15 R(9,13) 1.0904 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0816 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0806 -DE/DX = 0.0 ! ! R18 R(17,18) 1.0796 -DE/DX = 0.0 ! ! R19 R(17,19) 1.08 -DE/DX = 0.0 ! ! A1 A(2,1,3) 130.6968 -DE/DX = 0.0 ! ! A2 A(1,2,5) 120.0823 -DE/DX = 0.0 ! ! A3 A(5,4,9) 117.9562 -DE/DX = 0.0 ! ! A4 A(5,4,10) 120.9615 -DE/DX = 0.0 ! ! A5 A(9,4,10) 120.4215 -DE/DX = 0.0 ! ! A6 A(2,5,4) 95.8754 -DE/DX = 0.0 ! ! A7 A(2,5,6) 93.5275 -DE/DX = 0.0 ! ! A8 A(2,5,11) 95.5942 -DE/DX = 0.0 ! ! A9 A(4,5,6) 119.5466 -DE/DX = 0.0 ! ! A10 A(4,5,11) 120.9713 -DE/DX = 0.0 ! ! A11 A(6,5,11) 117.2148 -DE/DX = 0.0 ! ! A12 A(5,6,7) 115.1691 -DE/DX = 0.0 ! ! A13 A(5,6,14) 120.7075 -DE/DX = 0.0 ! ! A14 A(7,6,14) 124.1194 -DE/DX = 0.0 ! ! A15 A(6,7,8) 115.247 -DE/DX = 0.0 ! ! A16 A(6,7,17) 123.3446 -DE/DX = 0.0 ! ! A17 A(8,7,17) 121.4019 -DE/DX = 0.0 ! ! A18 A(7,8,9) 119.633 -DE/DX = 0.0 ! ! A19 A(7,8,12) 116.2525 -DE/DX = 0.0 ! ! A20 A(9,8,12) 120.443 -DE/DX = 0.0 ! ! A21 A(4,9,8) 119.7085 -DE/DX = 0.0 ! ! A22 A(4,9,13) 119.3789 -DE/DX = 0.0 ! ! A23 A(8,9,13) 120.5004 -DE/DX = 0.0 ! ! A24 A(6,14,15) 123.4154 -DE/DX = 0.0 ! ! A25 A(6,14,16) 123.5075 -DE/DX = 0.0 ! ! A26 A(15,14,16) 113.0771 -DE/DX = 0.0 ! ! A27 A(7,17,18) 123.6917 -DE/DX = 0.0 ! ! A28 A(7,17,19) 123.2968 -DE/DX = 0.0 ! ! A29 A(18,17,19) 113.0091 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 105.7054 -DE/DX = 0.0 ! ! D2 D(1,2,5,4) 64.192 -DE/DX = 0.0 ! ! D3 D(1,2,5,6) -56.0079 -DE/DX = 0.0 ! ! D4 D(1,2,5,11) -173.8105 -DE/DX = 0.0 ! ! D5 D(9,4,5,2) -66.9693 -DE/DX = 0.0 ! ! D6 D(9,4,5,6) 30.4673 -DE/DX = 0.0 ! ! D7 D(9,4,5,11) -167.1093 -DE/DX = 0.0 ! ! D8 D(10,4,5,2) 103.7513 -DE/DX = 0.0 ! ! D9 D(10,4,5,6) -158.812 -DE/DX = 0.0 ! ! D10 D(10,4,5,11) 3.6114 -DE/DX = 0.0 ! ! D11 D(5,4,9,8) -1.2788 -DE/DX = 0.0 ! ! D12 D(5,4,9,13) 171.3913 -DE/DX = 0.0 ! ! D13 D(10,4,9,8) -172.0517 -DE/DX = 0.0 ! ! D14 D(10,4,9,13) 0.6184 -DE/DX = 0.0 ! ! D15 D(2,5,6,7) 69.4614 -DE/DX = 0.0 ! ! D16 D(2,5,6,14) -111.2357 -DE/DX = 0.0 ! ! D17 D(4,5,6,7) -29.3297 -DE/DX = 0.0 ! ! D18 D(4,5,6,14) 149.9732 -DE/DX = 0.0 ! ! D19 D(11,5,6,7) 167.5975 -DE/DX = 0.0 ! ! D20 D(11,5,6,14) -13.0995 -DE/DX = 0.0 ! ! D21 D(5,6,7,8) 0.7415 -DE/DX = 0.0 ! ! D22 D(5,6,7,17) 179.8206 -DE/DX = 0.0 ! ! D23 D(14,6,7,8) -178.5346 -DE/DX = 0.0 ! ! D24 D(14,6,7,17) 0.5445 -DE/DX = 0.0 ! ! D25 D(5,6,14,15) -178.8877 -DE/DX = 0.0 ! ! D26 D(5,6,14,16) 1.2335 -DE/DX = 0.0 ! ! D27 D(7,6,14,15) 0.3503 -DE/DX = 0.0 ! ! D28 D(7,6,14,16) -179.5285 -DE/DX = 0.0 ! ! D29 D(6,7,8,9) 27.2845 -DE/DX = 0.0 ! ! D30 D(6,7,8,12) -174.2004 -DE/DX = 0.0 ! ! D31 D(17,7,8,9) -151.8142 -DE/DX = 0.0 ! ! D32 D(17,7,8,12) 6.7009 -DE/DX = 0.0 ! ! D33 D(6,7,17,18) 0.4304 -DE/DX = 0.0 ! ! D34 D(6,7,17,19) 179.8376 -DE/DX = 0.0 ! ! D35 D(8,7,17,18) 179.4545 -DE/DX = 0.0 ! ! D36 D(8,7,17,19) -1.1383 -DE/DX = 0.0 ! ! D37 D(7,8,9,4) -28.1618 -DE/DX = 0.0 ! ! D38 D(7,8,9,13) 159.2517 -DE/DX = 0.0 ! ! D39 D(12,8,9,4) 174.2342 -DE/DX = 0.0 ! ! D40 D(12,8,9,13) 1.6477 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.627137 0.003665 -0.430604 2 8 0 -0.739038 -0.861407 -1.223273 3 8 0 -1.993638 1.370791 -0.606691 4 6 0 0.548284 -2.031968 0.548160 5 6 0 1.001158 -1.318685 -0.559183 6 6 0 1.413864 0.101535 -0.398364 7 6 0 0.718244 0.843267 0.686548 8 6 0 -0.268887 0.055506 1.457042 9 6 0 -0.113286 -1.318463 1.568642 10 1 0 0.564803 -3.116235 0.558252 11 1 0 1.328320 -1.834270 -1.464156 12 1 0 -0.858642 0.606143 2.190563 13 1 0 -0.600604 -1.866916 2.375328 14 6 0 2.359276 0.632714 -1.185512 15 1 0 2.704813 1.653635 -1.095510 16 1 0 2.853379 0.086458 -1.976215 17 6 0 0.965606 2.129375 0.976431 18 1 0 1.683270 2.735811 0.444703 19 1 0 0.458069 2.668102 1.762978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.471527 0.000000 3 O 1.426311 2.633800 0.000000 4 C 3.135959 2.483020 4.401571 0.000000 5 C 2.945008 1.917915 4.025462 1.392866 0.000000 6 C 3.042746 2.498543 3.642181 2.489372 1.487688 7 C 2.730159 2.945674 3.050419 2.883577 2.511159 8 C 2.326099 2.871560 2.993950 2.418964 2.750741 9 C 2.834917 2.897456 3.936990 1.410017 2.402004 10 H 3.939063 3.155643 5.294915 1.084439 2.161076 11 H 3.630559 2.297489 4.695005 2.167247 1.091714 12 H 2.797156 3.717833 3.114087 3.411241 3.837306 13 H 3.525067 3.739002 4.616896 2.164654 3.387853 14 C 4.105737 3.439967 4.452825 3.658667 2.458604 15 H 4.682979 4.266365 4.732271 4.575581 3.467676 16 H 4.740336 3.790887 5.197950 4.021649 2.722707 17 C 3.636029 4.085252 3.440763 4.204088 3.774717 18 H 4.380590 4.646471 4.060586 4.902103 4.232257 19 H 4.032258 4.775792 3.648180 4.855366 4.645626 6 7 8 9 10 6 C 0.000000 7 C 1.486973 0.000000 8 C 2.505254 1.479410 0.000000 9 C 2.866652 2.478429 1.387248 0.000000 10 H 3.462667 3.964550 3.400412 2.170870 0.000000 11 H 2.211464 3.488112 3.828279 3.397373 2.513270 12 H 3.481588 2.191999 1.090443 2.155563 4.306592 13 H 3.953005 3.454914 2.156153 1.090423 2.494140 14 C 1.339984 2.498385 3.771405 4.184019 4.507268 15 H 2.135784 2.789065 4.232308 4.885975 5.483268 16 H 2.135894 3.495979 4.640771 4.831244 4.681703 17 C 2.490608 1.341378 2.460872 3.660917 5.277494 18 H 2.778983 2.138103 3.466955 4.574712 5.959052 19 H 3.488869 2.134576 2.729051 4.031986 5.909425 11 12 13 14 15 11 H 0.000000 12 H 4.908706 0.000000 13 H 4.296912 2.493340 0.000000 14 C 2.688219 4.664074 5.261998 0.000000 15 H 3.767772 4.959207 5.946997 1.081561 0.000000 16 H 2.505435 5.604571 5.889108 1.080623 1.803817 17 C 4.668887 2.668751 4.514451 2.975955 2.746655 18 H 4.965417 3.747643 5.488942 2.745469 2.141708 19 H 5.607413 2.483592 4.697036 4.055981 3.774647 16 17 18 19 16 H 0.000000 17 C 4.056515 0.000000 18 H 3.774794 1.079602 0.000000 19 H 5.136532 1.080035 1.800986 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 16 0 -1.619930 0.122791 -0.437631 2 8 0 -0.794637 -0.815352 -1.214916 3 8 0 -1.883500 1.510966 -0.632226 4 6 0 0.394471 -2.055702 0.577553 5 6 0 0.903916 -1.391682 -0.535829 6 6 0 1.419801 -0.003954 -0.389921 7 6 0 0.775999 0.800610 0.682126 8 6 0 -0.270205 0.097612 1.456661 9 6 0 -0.217168 -1.282604 1.585702 10 1 0 0.330700 -3.138014 0.600832 11 1 0 1.196179 -1.941264 -1.432703 12 1 0 -0.820962 0.699419 2.180236 13 1 0 -0.747399 -1.783454 2.396273 14 6 0 2.405498 0.446060 -1.178238 15 1 0 2.825187 1.439693 -1.098685 16 1 0 2.861451 -0.145021 -1.959567 17 6 0 1.116484 2.068430 0.957801 18 1 0 1.879459 2.613501 0.422725 19 1 0 0.646596 2.652945 1.734992 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955026 1.1016311 0.9364340 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16841 -1.10719 -1.07131 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84810 -0.77212 -0.74855 -0.71659 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58670 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52506 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45400 -0.44348 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40267 -0.36912 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02235 0.02840 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10159 0.13394 0.13874 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17305 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22700 0.22842 0.23894 0.27504 0.28503 Alpha virt. eigenvalues -- 0.29043 0.29771 0.32659 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16841 -1.10719 -1.07131 -1.01435 -0.99006 1 1 S 1S 0.61124 0.09344 0.11896 -0.00070 -0.01374 2 1PX 0.10426 -0.14122 0.14536 -0.02204 -0.02976 3 1PY 0.13465 0.27098 -0.30289 0.02926 0.03420 4 1PZ -0.12865 -0.01759 -0.14968 0.05175 -0.03984 5 1D 0 -0.03979 -0.02147 0.01107 -0.00166 -0.00920 6 1D+1 -0.02006 0.00939 -0.03636 0.00885 -0.00191 7 1D-1 0.01504 -0.02116 0.04636 -0.00978 -0.00683 8 1D+2 -0.05949 -0.04307 0.01943 -0.00414 -0.00795 9 1D-2 -0.05838 -0.00225 -0.02863 0.00222 -0.00451 10 2 O 1S 0.37402 -0.27267 0.59731 -0.10084 0.01967 11 1PX -0.09393 -0.01975 -0.13302 0.02327 0.05900 12 1PY 0.16055 -0.01286 0.12032 -0.03725 -0.02315 13 1PZ 0.11541 -0.08209 0.09269 0.00980 0.00277 14 3 O 1S 0.47370 0.42960 -0.33878 0.05214 0.09465 15 1PX 0.07191 0.01589 -0.00631 -0.00253 -0.00487 16 1PY -0.25713 -0.15230 0.07581 -0.01189 -0.02036 17 1PZ 0.02070 0.02007 -0.03885 0.01027 -0.00906 18 4 C 1S 0.07804 -0.28543 -0.14942 0.33856 0.18680 19 1PX -0.00906 0.00757 -0.01284 -0.05064 0.06064 20 1PY 0.04381 -0.11363 -0.05611 0.06452 0.01344 21 1PZ -0.00471 0.01955 -0.00359 0.05450 -0.11476 22 5 C 1S 0.08534 -0.30690 -0.16303 0.07352 0.37937 23 1PX -0.02478 0.03350 -0.03789 -0.08471 0.03942 24 1PY 0.03188 -0.05141 -0.02829 -0.11764 0.01502 25 1PZ 0.02666 -0.07936 -0.05411 0.10505 0.00062 26 6 C 1S 0.09642 -0.29673 -0.24429 -0.34323 0.25808 27 1PX -0.03862 0.04826 -0.00091 -0.09985 0.08181 28 1PY -0.00441 0.03578 -0.00904 -0.13127 -0.13771 29 1PZ 0.01846 -0.03499 -0.02841 0.05446 -0.14812 30 7 C 1S 0.12207 -0.26234 -0.25375 -0.26370 -0.35630 31 1PX -0.03358 0.00492 -0.00988 -0.11116 0.06796 32 1PY -0.03009 0.07158 0.01764 -0.11335 -0.12601 33 1PZ -0.01254 0.01807 0.00648 0.07668 -0.13452 34 8 C 1S 0.13612 -0.25193 -0.18784 0.16744 -0.33902 35 1PX 0.00151 -0.06305 -0.05362 -0.03939 -0.04867 36 1PY -0.01139 0.07125 0.01115 -0.16974 -0.05827 37 1PZ -0.05513 0.04924 0.02276 0.03359 0.00313 38 9 C 1S 0.09749 -0.28306 -0.16291 0.39603 -0.11295 39 1PX 0.00429 -0.03996 -0.03123 0.01927 0.03164 40 1PY 0.03261 -0.04337 -0.03445 -0.00731 -0.12227 41 1PZ -0.03771 0.08731 0.03375 -0.06431 -0.04832 42 10 H 1S 0.01823 -0.08181 -0.04334 0.12602 0.07647 43 11 H 1S 0.02076 -0.09668 -0.05225 0.00665 0.17539 44 12 H 1S 0.04512 -0.06918 -0.06749 0.04975 -0.16007 45 13 H 1S 0.02571 -0.08307 -0.04975 0.15432 -0.04955 46 14 C 1S 0.02796 -0.12919 -0.14399 -0.36939 0.27122 47 1PX -0.01888 0.05784 0.04950 0.08635 -0.05893 48 1PY -0.00558 0.02880 0.01938 0.01330 -0.08018 49 1PZ 0.01251 -0.04590 -0.04694 -0.07871 0.02174 50 15 H 1S 0.00938 -0.04276 -0.05451 -0.15694 0.07424 51 16 H 1S 0.00801 -0.04389 -0.04802 -0.13012 0.12841 52 17 C 1S 0.04180 -0.10385 -0.14568 -0.28325 -0.36016 53 1PX -0.01341 0.01274 0.01489 -0.00351 0.05872 54 1PY -0.02797 0.06515 0.07022 0.08497 0.10814 55 1PZ -0.00763 0.01555 0.01749 0.04934 -0.00809 56 18 H 1S 0.01221 -0.03656 -0.05409 -0.13037 -0.11569 57 19 H 1S 0.01454 -0.03217 -0.04942 -0.09148 -0.15500 6 7 8 9 10 O O O O O Eigenvalues -- -0.89903 -0.84810 -0.77212 -0.74855 -0.71659 1 1 S 1S 0.04862 -0.00907 -0.07787 0.48628 0.16511 2 1PX 0.00663 -0.04608 -0.00323 0.00172 -0.02102 3 1PY -0.02471 -0.02005 0.01870 -0.05945 -0.01557 4 1PZ 0.02893 -0.06761 0.04457 0.06960 -0.00786 5 1D 0 0.00809 -0.00215 0.00033 0.00771 0.00094 6 1D+1 0.00058 -0.00780 0.00486 0.00258 -0.00357 7 1D-1 0.00380 0.00578 -0.00429 0.00638 -0.00474 8 1D+2 0.00293 -0.01171 -0.00242 0.00998 0.00393 9 1D-2 0.00062 -0.00757 0.00103 0.00607 -0.00179 10 2 O 1S -0.05033 0.05061 0.13591 -0.46267 -0.15588 11 1PX -0.06763 -0.08122 0.09718 -0.18364 -0.01979 12 1PY 0.04201 -0.00061 -0.08556 0.16088 0.08153 13 1PZ -0.00740 -0.02127 -0.03066 0.16084 0.04600 14 3 O 1S -0.05659 0.04159 0.08317 -0.46900 -0.14906 15 1PX -0.00089 -0.01636 -0.00747 0.04838 0.00600 16 1PY -0.00395 -0.00394 0.03587 -0.22340 -0.09509 17 1PZ 0.00642 -0.01891 0.01489 0.05226 0.00176 18 4 C 1S -0.24215 0.32343 -0.10588 0.11439 -0.23694 19 1PX -0.09568 -0.09884 0.06964 0.05354 -0.02409 20 1PY 0.02696 -0.08057 -0.00930 -0.05519 0.13169 21 1PZ 0.19829 0.16184 -0.17871 -0.08837 0.07239 22 5 C 1S -0.33546 -0.18360 0.25069 0.03585 0.13538 23 1PX 0.05837 -0.05451 0.02304 0.03267 0.13170 24 1PY 0.12473 -0.14167 -0.12687 -0.11889 0.20566 25 1PZ -0.05990 0.06648 -0.16669 0.07627 -0.11325 26 6 C 1S 0.11452 -0.15043 -0.23553 -0.10146 0.18764 27 1PX 0.15811 0.17227 0.10650 0.04910 -0.04394 28 1PY 0.10555 0.14104 -0.17723 -0.00790 -0.17910 29 1PZ -0.11527 -0.08505 -0.21662 -0.03608 -0.06267 30 7 C 1S -0.14364 -0.12559 -0.21663 -0.03472 -0.20505 31 1PX -0.04415 0.13574 -0.14326 -0.08774 0.13449 32 1PY -0.15776 0.24440 0.14891 0.02411 0.07247 33 1PZ -0.02108 0.00190 0.22551 0.04796 -0.10416 34 8 C 1S 0.26473 -0.26040 0.27558 0.04580 -0.13658 35 1PX -0.06619 -0.04455 -0.12062 -0.06002 -0.12146 36 1PY -0.15823 -0.10307 0.05340 0.10340 -0.22551 37 1PZ 0.07083 0.06083 0.16305 -0.06816 0.08530 38 9 C 1S 0.29883 0.26218 -0.04299 -0.15153 0.21145 39 1PX -0.07644 0.01649 -0.08191 0.01038 -0.11089 40 1PY 0.13494 -0.25075 0.19091 0.00723 0.01525 41 1PZ 0.09299 -0.02091 0.09138 -0.08066 0.13660 42 10 H 1S -0.11858 0.19702 -0.04709 0.08134 -0.18728 43 11 H 1S -0.14881 -0.07831 0.24037 0.01707 0.07500 44 12 H 1S 0.11424 -0.11200 0.24349 0.04732 -0.06642 45 13 H 1S 0.15837 0.17144 -0.00712 -0.11079 0.18938 46 14 C 1S 0.37685 0.25398 0.17507 0.10570 -0.22437 47 1PX -0.01631 0.06091 0.11028 0.06738 -0.15782 48 1PY -0.00807 0.06977 -0.04454 0.01532 -0.12657 49 1PZ 0.01200 -0.02090 -0.14252 -0.05515 0.09117 50 15 H 1S 0.16067 0.17273 0.08386 0.07087 -0.19840 51 16 H 1S 0.16671 0.11900 0.18436 0.08554 -0.14790 52 17 C 1S -0.31330 0.32632 0.18664 -0.00419 0.24493 53 1PX 0.01843 0.05539 -0.03903 -0.02796 0.09309 54 1PY 0.03381 0.06700 0.13315 0.01889 0.20261 55 1PZ 0.00026 -0.01791 0.10704 0.02073 0.00346 56 18 H 1S -0.12193 0.20297 0.08705 -0.00998 0.20651 57 19 H 1S -0.13801 0.15016 0.18450 0.01920 0.16158 11 12 13 14 15 O O O O O Eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58670 -0.54654 1 1 S 1S -0.03185 0.05666 -0.05919 0.02817 -0.06486 2 1PX 0.06203 -0.02477 -0.03817 0.21762 0.34970 3 1PY -0.01930 0.00611 -0.07830 0.12509 -0.19352 4 1PZ 0.06154 0.10179 -0.04236 0.35103 -0.04434 5 1D 0 -0.01043 -0.01003 0.01307 -0.02747 0.01870 6 1D+1 0.00406 0.01059 -0.00632 0.01265 -0.03869 7 1D-1 -0.00604 -0.00948 0.02104 -0.01386 0.03303 8 1D+2 0.00445 -0.00744 -0.00372 0.00858 0.04228 9 1D-2 -0.00694 -0.00214 -0.00773 0.01598 0.00758 10 2 O 1S -0.02523 0.02453 0.01034 0.07329 -0.25970 11 1PX 0.06850 0.07672 -0.18694 0.42671 -0.11835 12 1PY -0.01292 -0.11985 0.01736 -0.09801 0.35948 13 1PZ 0.11537 0.05195 -0.02291 0.17450 0.32369 14 3 O 1S 0.06899 -0.03802 0.11001 -0.05879 0.29034 15 1PX 0.01215 -0.00798 -0.06265 0.18289 0.17749 16 1PY 0.06419 -0.05222 0.11262 -0.00587 0.49729 17 1PZ 0.01495 0.06054 -0.03364 0.25417 -0.10876 18 4 C 1S -0.05134 -0.05334 0.17611 0.04405 -0.02459 19 1PX 0.00543 0.04691 0.10264 -0.22724 0.02610 20 1PY 0.37516 -0.04631 -0.13182 -0.11020 -0.09769 21 1PZ -0.05539 -0.27913 -0.07070 0.06423 -0.05879 22 5 C 1S -0.01777 0.08536 -0.12944 -0.10501 0.04553 23 1PX -0.14268 -0.14206 0.02159 -0.21243 0.05811 24 1PY 0.10343 -0.26805 -0.00706 0.15048 0.01228 25 1PZ 0.22021 -0.05067 0.25298 -0.11535 0.01718 26 6 C 1S -0.10192 -0.05160 0.19252 0.06061 -0.01378 27 1PX -0.10625 -0.03472 0.17830 -0.09617 -0.11200 28 1PY -0.05221 0.28943 0.06634 0.07541 -0.03539 29 1PZ 0.09402 0.14278 -0.02798 -0.15029 0.02892 30 7 C 1S -0.10777 0.00373 -0.20190 -0.07746 0.01244 31 1PX -0.01858 0.20462 0.02357 -0.15942 -0.02569 32 1PY -0.13195 0.01900 -0.13041 -0.00002 0.02383 33 1PZ -0.03499 -0.23201 -0.02449 -0.13325 -0.08837 34 8 C 1S -0.02497 0.03179 0.19432 0.00656 -0.01796 35 1PX 0.08851 -0.18964 -0.13262 -0.20731 -0.09516 36 1PY -0.22099 -0.18523 0.05556 0.16333 0.04549 37 1PZ -0.17322 0.10062 0.16690 -0.14029 -0.00421 38 9 C 1S -0.02568 0.00260 -0.16631 -0.06193 -0.01402 39 1PX 0.13849 -0.17871 0.07021 -0.10987 -0.13508 40 1PY 0.20483 0.20125 0.15761 -0.16876 -0.05279 41 1PZ -0.27302 0.11687 -0.09408 -0.12448 0.11949 42 10 H 1S -0.26499 -0.00267 0.17108 0.10609 0.05226 43 11 H 1S -0.18595 0.13218 -0.20944 -0.07802 0.01426 44 12 H 1S -0.18973 0.04830 0.23821 0.07833 0.03623 45 13 H 1S -0.25636 0.05631 -0.20651 -0.00547 0.12389 46 14 C 1S 0.08614 -0.02143 -0.04885 -0.00330 -0.00371 47 1PX 0.19245 0.01478 -0.23073 -0.13382 0.07490 48 1PY 0.13862 0.32312 -0.04168 0.01146 0.03672 49 1PZ -0.12264 0.13243 0.27541 0.00262 -0.09414 50 15 H 1S 0.17566 0.20020 -0.09380 -0.02892 0.04080 51 16 H 1S 0.10103 -0.17833 -0.21303 -0.04757 0.05547 52 17 C 1S 0.09740 -0.04186 0.04113 0.01143 -0.00163 53 1PX 0.11137 0.20709 0.09401 -0.05515 0.00446 54 1PY 0.23956 -0.04999 0.27978 0.15983 0.00218 55 1PZ 0.00742 -0.25397 0.07208 -0.00970 -0.07397 56 18 H 1S 0.18190 0.14764 0.13362 0.03752 0.02824 57 19 H 1S 0.10084 -0.21081 0.13476 0.07768 -0.03599 16 17 18 19 20 O O O O O Eigenvalues -- -0.53933 -0.52506 -0.51867 -0.51034 -0.49099 1 1 S 1S 0.08324 0.01494 -0.10246 0.01647 0.02614 2 1PX -0.09763 -0.14707 0.24787 -0.01302 -0.07339 3 1PY -0.22110 -0.01623 0.22165 -0.05161 -0.07817 4 1PZ 0.22381 0.05491 -0.19169 -0.01758 -0.04101 5 1D 0 -0.02785 -0.01572 0.01901 -0.00639 0.01883 6 1D+1 0.00695 0.00166 -0.01653 0.00018 0.00071 7 1D-1 0.03849 0.01423 -0.04613 0.00329 0.00693 8 1D+2 -0.01765 -0.01376 0.01097 0.00042 0.02012 9 1D-2 -0.04270 -0.02790 0.04999 -0.00845 -0.00591 10 2 O 1S -0.03161 0.06162 -0.01911 -0.03926 -0.03519 11 1PX -0.14943 -0.02172 0.22502 -0.03981 -0.08638 12 1PY -0.22486 -0.11536 0.27638 -0.01795 0.03496 13 1PZ 0.30928 0.03266 -0.14435 0.08262 -0.03472 14 3 O 1S 0.15553 -0.02206 -0.11524 0.02897 0.04480 15 1PX -0.18861 -0.15485 0.36817 -0.03618 -0.13902 16 1PY 0.18125 -0.07416 -0.10712 0.03687 0.07089 17 1PZ 0.18303 0.09332 -0.19442 -0.02583 -0.06805 18 4 C 1S -0.00794 0.01973 0.05440 -0.06015 0.00987 19 1PX -0.07382 0.08718 0.06326 0.00198 -0.15047 20 1PY 0.23089 0.14890 0.26748 0.15228 0.17535 21 1PZ -0.07602 -0.08065 -0.05551 -0.03501 0.33393 22 5 C 1S -0.00239 0.05706 0.02046 0.08677 0.06668 23 1PX -0.08825 -0.06095 -0.09755 -0.02729 0.13664 24 1PY -0.07367 0.24049 -0.01334 -0.07871 0.08479 25 1PZ 0.05953 0.35181 0.18157 -0.02265 -0.23623 26 6 C 1S -0.02944 0.06386 -0.03985 0.01766 -0.04793 27 1PX 0.20837 -0.15387 0.11829 0.05727 -0.02200 28 1PY 0.04342 -0.19281 0.03211 0.09034 -0.09058 29 1PZ -0.15755 0.16787 -0.14634 -0.00053 -0.09796 30 7 C 1S 0.00135 -0.01616 -0.07045 -0.02138 -0.04280 31 1PX 0.06602 0.09341 0.05950 -0.11376 -0.08129 32 1PY 0.30194 0.04414 0.28473 -0.09299 0.06076 33 1PZ 0.07367 -0.05233 0.04330 0.08588 0.04565 34 8 C 1S -0.05818 -0.05734 -0.01957 -0.07286 0.08066 35 1PX -0.11947 -0.20901 -0.10588 0.10239 -0.06869 36 1PY -0.08158 0.28583 -0.00233 0.11463 0.26494 37 1PZ -0.02406 0.24689 0.18113 -0.05570 0.03934 38 9 C 1S 0.02836 -0.05015 0.02263 0.04489 0.00275 39 1PX -0.03655 -0.09610 0.08085 -0.02841 0.19216 40 1PY 0.04082 -0.23742 0.03073 -0.16049 -0.22106 41 1PZ -0.16147 0.19198 -0.06367 0.09629 -0.26353 42 10 H 1S -0.16430 -0.09950 -0.16765 -0.14525 -0.11328 43 11 H 1S -0.03011 -0.28488 -0.11997 0.07553 0.18255 44 12 H 1S -0.03173 0.27626 0.10784 -0.04789 0.19476 45 13 H 1S -0.07458 0.19904 -0.06664 0.14974 -0.14790 46 14 C 1S 0.00736 0.00820 0.01622 0.03557 -0.03445 47 1PX -0.16048 0.20418 -0.12069 -0.06106 -0.01418 48 1PY -0.19008 0.06468 0.02434 0.41042 0.23052 49 1PZ 0.08682 -0.11357 0.11231 0.28394 0.08338 50 15 H 1S -0.16848 0.10079 -0.00889 0.27113 0.15717 51 16 H 1S -0.01999 0.09422 -0.10281 -0.31301 -0.16074 52 17 C 1S 0.00514 -0.01667 -0.00597 -0.03883 -0.02538 53 1PX -0.13155 0.00125 -0.08938 -0.27783 0.20260 54 1PY -0.29837 -0.05390 -0.22710 0.10779 -0.02148 55 1PZ -0.01439 -0.01384 -0.04674 0.35415 -0.26566 56 18 H 1S -0.17434 -0.02118 -0.11513 -0.22605 0.19412 57 19 H 1S -0.08177 -0.02856 -0.08711 0.28988 -0.22510 21 22 23 24 25 O O O O O Eigenvalues -- -0.47188 -0.45400 -0.44348 -0.43331 -0.42618 1 1 S 1S -0.01807 0.01486 -0.01440 0.00224 -0.01009 2 1PX 0.15762 -0.01985 0.04153 0.07865 0.01527 3 1PY 0.09073 0.00149 -0.00759 -0.02851 0.04087 4 1PZ 0.23818 0.06407 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0.03836 -0.13349 0.05851 28 1PY 0.12391 -0.16448 -0.00282 -0.01671 -0.00862 29 1PZ -0.11760 -0.13516 -0.03183 0.13842 -0.08025 30 7 C 1S 0.12417 0.23994 0.03264 -0.05776 0.08268 31 1PX -0.03328 -0.01339 0.04141 -0.06462 -0.03656 32 1PY 0.09177 0.08407 0.10508 0.03681 0.07355 33 1PZ 0.08205 0.06459 0.00377 0.08036 0.06440 34 8 C 1S -0.16226 -0.14112 -0.18597 -0.10866 0.10296 35 1PX -0.00219 -0.04500 0.19266 0.09722 -0.06712 36 1PY -0.11411 -0.08343 -0.20913 -0.14170 -0.08119 37 1PZ -0.04011 -0.00038 -0.26104 -0.13133 0.09652 38 9 C 1S -0.12123 -0.06194 -0.07431 -0.05254 -0.05378 39 1PX 0.15697 0.07489 -0.12825 -0.08974 0.04036 40 1PY 0.11718 0.09076 0.02603 -0.02158 -0.16184 41 1PZ -0.23560 -0.09981 0.20391 0.14055 -0.06102 42 10 H 1S 0.04026 -0.09505 0.05172 0.23782 0.57921 43 11 H 1S 0.12079 0.11174 -0.18292 -0.17765 -0.04453 44 12 H 1S 0.20299 0.12756 0.46952 0.26509 -0.11771 45 13 H 1S 0.33118 0.16396 -0.11730 -0.09500 0.02050 46 14 C 1S -0.03895 0.03083 -0.27219 0.39431 -0.23993 47 1PX 0.22175 0.07650 -0.09875 0.12173 -0.01100 48 1PY -0.13486 0.48746 0.03201 -0.00469 -0.00690 49 1PZ -0.29059 0.17784 0.11796 -0.13426 0.01384 50 15 H 1S 0.09132 -0.47138 0.16975 -0.27414 0.17885 51 16 H 1S -0.32220 0.32343 0.31993 -0.39284 0.17024 52 17 C 1S -0.08335 -0.03388 -0.11451 0.19041 -0.08587 53 1PX -0.10742 0.15883 -0.15307 0.11553 0.16330 54 1PY 0.12347 0.23135 0.04375 0.11008 0.05278 55 1PZ 0.17492 -0.05426 0.18502 -0.06731 -0.14111 56 18 H 1S 0.17678 -0.18638 0.24227 -0.26533 -0.15077 57 19 H 1S -0.18646 0.01636 -0.14826 -0.10485 0.20462 51 52 53 54 55 V V V V V Eigenvalues -- 0.22842 0.23894 0.27504 0.28503 0.29043 1 1 S 1S 0.00038 0.00052 -0.11568 -0.00104 -0.06754 2 1PX 0.00550 0.00216 0.00459 -0.03518 -0.02576 3 1PY 0.00101 0.00117 -0.00329 -0.01122 -0.01407 4 1PZ 0.00622 0.00423 0.01820 -0.02122 0.06727 5 1D 0 -0.00302 -0.00233 0.40015 0.79325 0.00685 6 1D+1 -0.00520 -0.00539 -0.19932 0.29381 0.81982 7 1D-1 0.00036 0.00328 -0.43118 -0.17710 0.36569 8 1D+2 -0.00277 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0.07162 -0.00035 -0.00035 -0.00098 29 1PZ 0.05468 -0.06286 0.00101 -0.00036 -0.00125 30 7 C 1S -0.01372 -0.02571 -0.00135 0.00213 0.00534 31 1PX -0.15781 -0.07127 0.00101 -0.01222 0.00089 32 1PY 0.03321 -0.20901 0.00051 -0.00361 0.00013 33 1PZ 0.18907 -0.01941 -0.00129 -0.00906 0.00654 34 8 C 1S -0.21696 -0.08035 -0.00046 -0.01587 -0.01945 35 1PX 0.01173 -0.03177 0.00550 0.02388 0.01814 36 1PY -0.07477 0.03340 0.00171 0.00499 -0.00653 37 1PZ -0.08049 0.02375 -0.00119 0.01863 0.03390 38 9 C 1S -0.02120 0.03326 0.00250 0.00323 0.00011 39 1PX 0.00165 0.01360 -0.00374 -0.00150 -0.00510 40 1PY 0.14183 0.05753 0.00048 0.00411 0.00178 41 1PZ 0.00935 -0.02712 -0.00106 0.00197 -0.00773 42 10 H 1S -0.25020 -0.06140 -0.00277 -0.00297 0.00117 43 11 H 1S -0.05832 0.00402 -0.00233 0.00138 -0.00171 44 12 H 1S 0.21813 0.03073 0.00145 0.00389 0.00163 45 13 H 1S 0.05735 0.01752 -0.00217 -0.00241 0.00193 46 14 C 1S -0.12883 -0.23339 -0.00029 0.00106 -0.00212 47 1PX 0.00457 -0.06336 -0.00092 -0.00050 0.00106 48 1PY -0.14810 -0.08669 -0.00020 -0.00023 0.00118 49 1PZ -0.08240 0.02306 0.00015 0.00124 -0.00144 50 15 H 1S 0.21811 0.27069 0.00047 -0.00017 0.00036 51 16 H 1S -0.03658 0.13896 0.00064 -0.00002 0.00066 52 17 C 1S -0.13856 0.53330 -0.00029 0.00372 -0.00179 53 1PX 0.30186 0.07303 -0.00068 0.00288 -0.00006 54 1PY -0.08945 0.19308 -0.00065 -0.00290 0.00417 55 1PZ -0.36096 0.00897 0.00003 0.00152 -0.00193 56 18 H 1S -0.24203 -0.49193 0.00077 -0.00175 -0.00093 57 19 H 1S 0.49651 -0.41832 0.00034 -0.00121 0.00015 56 57 V V Eigenvalues -- 0.29771 0.32659 1 1 S 1S -0.02883 -0.02097 2 1PX -0.00626 0.08278 3 1PY -0.01390 -0.19704 4 1PZ 0.01386 -0.03229 5 1D 0 -0.24839 0.30918 6 1D+1 0.20833 -0.33021 7 1D-1 -0.50380 0.55501 8 1D+2 0.64865 0.54608 9 1D-2 -0.41801 -0.16093 10 2 O 1S 0.01526 -0.07296 11 1PX -0.13446 0.08445 12 1PY 0.00312 -0.16518 13 1PZ -0.04466 -0.04246 14 3 O 1S 0.01954 0.10658 15 1PX 0.11300 0.08700 16 1PY -0.01898 -0.23158 17 1PZ 0.09249 -0.02850 18 4 C 1S 0.00096 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0.841049 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.838984 Mulliken charges: 1 1 S 1.169941 2 O -0.610837 3 O -0.612417 4 C -0.339777 5 C 0.122736 6 C -0.021834 7 C 0.069566 8 C -0.345776 9 C -0.005677 10 H 0.166724 11 H 0.143174 12 H 0.167765 13 H 0.136608 14 C -0.319882 15 H 0.161126 16 H 0.156597 17 C -0.358003 18 H 0.158951 19 H 0.161016 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.169941 2 O -0.610837 3 O -0.612417 4 C -0.173053 5 C 0.265910 6 C -0.021834 7 C 0.069566 8 C -0.178011 9 C 0.130931 14 C -0.002159 17 C -0.038036 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6158 Y= -1.0777 Z= 1.4844 Tot= 1.9350 N-N= 3.495545649741D+02 E-N=-6.274430621959D+02 KE=-3.453925976881D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168409 -0.927397 2 O -1.107193 -1.027396 3 O -1.071308 -0.931022 4 O -1.014352 -1.021956 5 O -0.990057 -1.003304 6 O -0.899025 -0.909159 7 O -0.848097 -0.862474 8 O -0.772122 -0.773510 9 O -0.748546 -0.638199 10 O -0.716587 -0.719278 11 O -0.633576 -0.629358 12 O -0.607321 -0.580559 13 O -0.601199 -0.604285 14 O -0.586699 -0.497748 15 O -0.546540 -0.405661 16 O -0.539329 -0.464984 17 O -0.525065 -0.511775 18 O -0.518666 -0.434552 19 O -0.510341 -0.528878 20 O -0.490993 -0.485152 21 O -0.471883 -0.380366 22 O -0.454002 -0.435145 23 O -0.443484 -0.394752 24 O -0.433308 -0.382314 25 O -0.426182 -0.355263 26 O -0.402673 -0.386102 27 O -0.369117 -0.361200 28 O -0.350107 -0.281327 29 O -0.307685 -0.336515 30 V -0.030770 -0.282006 31 V -0.015047 -0.177733 32 V 0.022353 -0.140891 33 V 0.028399 -0.244932 34 V 0.044689 -0.247394 35 V 0.084178 -0.212016 36 V 0.101586 -0.068017 37 V 0.133938 -0.221185 38 V 0.138735 -0.224530 39 V 0.152074 -0.239698 40 V 0.166334 -0.180798 41 V 0.173052 -0.214222 42 V 0.188409 -0.249075 43 V 0.195937 -0.212920 44 V 0.208030 -0.210107 45 V 0.209867 -0.233974 46 V 0.211691 -0.217182 47 V 0.214690 -0.225430 48 V 0.219738 -0.241867 49 V 0.222779 -0.243513 50 V 0.227005 -0.244670 51 V 0.228416 -0.232245 52 V 0.238944 -0.253142 53 V 0.275045 -0.067952 54 V 0.285030 -0.126672 55 V 0.290430 -0.107162 56 V 0.297711 -0.108781 57 V 0.326593 -0.045361 Total kinetic energy from orbitals=-3.453925976881D+01 1|1| IMPERIAL COLLEGE-CHWS-145|FTS|RPM6|ZDO|C8H8O2S1|SJP115|13-Mar-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine pop=full gfprint||Title Card Required||0,1|S,-1.6271369696 ,0.0036652907,-0.4306038602|O,-0.7390379631,-0.8614065333,-1.223272672 9|O,-1.9936383375,1.3707913624,-0.6066913425|C,0.5482843459,-2.0319683 969,0.5481604477|C,1.0011575113,-1.3186849393,-0.5591825824|C,1.413864 161,0.1015353105,-0.3983635753|C,0.7182435952,0.8432670852,0.686548054 |C,-0.2688867308,0.0555062948,1.4570418138|C,-0.1132859917,-1.31846321 88,1.5686418488|H,0.5648033238,-3.1162346784,0.5582522376|H,1.32832011 66,-1.8342696678,-1.46415586|H,-0.8586421857,0.6061432079,2.1905632358 |H,-0.600604314,-1.8669161195,2.3753278487|C,2.3592759508,0.632714417, -1.1855115432|H,2.7048133464,1.6536345669,-1.0955101031|H,2.8533786789 ,0.0864583487,-1.9762151852|C,0.9656058243,2.1293751584,0.97643099|H,1 .6832696914,2.7358106463,0.4447031297|H,0.4580689467,2.6681018651,1.76 29781188||Version=EM64W-G09RevD.01|State=1-A|HF=0.0095354|RMSD=6.783e- 009|RMSF=2.289e-006|Dipole=0.2761265,-0.4119317,0.5775841|PG=C01 [X(C8 H8O2S1)]||@ ALL THINGS ARE POSSIBLE EXCEPT SKIING THROUGH A REVOLVING DOOR. Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 13 21:31:10 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Alternative Path\exo\TS_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,-1.6271369696,0.0036652907,-0.4306038602 O,0,-0.7390379631,-0.8614065333,-1.2232726729 O,0,-1.9936383375,1.3707913624,-0.6066913425 C,0,0.5482843459,-2.0319683969,0.5481604477 C,0,1.0011575113,-1.3186849393,-0.5591825824 C,0,1.413864161,0.1015353105,-0.3983635753 C,0,0.7182435952,0.8432670852,0.686548054 C,0,-0.2688867308,0.0555062948,1.4570418138 C,0,-0.1132859917,-1.3184632188,1.5686418488 H,0,0.5648033238,-3.1162346784,0.5582522376 H,0,1.3283201166,-1.8342696678,-1.46415586 H,0,-0.8586421857,0.6061432079,2.1905632358 H,0,-0.600604314,-1.8669161195,2.3753278487 C,0,2.3592759508,0.632714417,-1.1855115432 H,0,2.7048133464,1.6536345669,-1.0955101031 H,0,2.8533786789,0.0864583487,-1.9762151852 C,0,0.9656058243,2.1293751584,0.97643099 H,0,1.6832696914,2.7358106463,0.4447031297 H,0,0.4580689467,2.6681018651,1.7629781188 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4715 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4263 calculate D2E/DX2 analytically ! ! R3 R(2,5) 1.9179 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.3929 calculate D2E/DX2 analytically ! ! R5 R(4,9) 1.41 calculate D2E/DX2 analytically ! ! R6 R(4,10) 1.0844 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.4877 calculate D2E/DX2 analytically ! ! R8 R(5,11) 1.0917 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.487 calculate D2E/DX2 analytically ! ! R10 R(6,14) 1.34 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.4794 calculate D2E/DX2 analytically ! ! R12 R(7,17) 1.3414 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.3872 calculate D2E/DX2 analytically ! ! R14 R(8,12) 1.0904 calculate D2E/DX2 analytically ! ! R15 R(9,13) 1.0904 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0816 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0806 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.0796 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.08 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 130.6968 calculate D2E/DX2 analytically ! ! A2 A(1,2,5) 120.0823 calculate D2E/DX2 analytically ! ! A3 A(5,4,9) 117.9562 calculate D2E/DX2 analytically ! ! A4 A(5,4,10) 120.9615 calculate D2E/DX2 analytically ! ! A5 A(9,4,10) 120.4215 calculate D2E/DX2 analytically ! ! A6 A(2,5,4) 95.8754 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 93.5275 calculate D2E/DX2 analytically ! ! A8 A(2,5,11) 95.5942 calculate D2E/DX2 analytically ! ! A9 A(4,5,6) 119.5466 calculate D2E/DX2 analytically ! ! A10 A(4,5,11) 120.9713 calculate D2E/DX2 analytically ! ! A11 A(6,5,11) 117.2148 calculate D2E/DX2 analytically ! ! A12 A(5,6,7) 115.1691 calculate D2E/DX2 analytically ! ! A13 A(5,6,14) 120.7075 calculate D2E/DX2 analytically ! ! A14 A(7,6,14) 124.1194 calculate D2E/DX2 analytically ! ! A15 A(6,7,8) 115.247 calculate D2E/DX2 analytically ! ! A16 A(6,7,17) 123.3446 calculate D2E/DX2 analytically ! ! A17 A(8,7,17) 121.4019 calculate D2E/DX2 analytically ! ! A18 A(7,8,9) 119.633 calculate D2E/DX2 analytically ! ! A19 A(7,8,12) 116.2525 calculate D2E/DX2 analytically ! ! A20 A(9,8,12) 120.443 calculate D2E/DX2 analytically ! ! A21 A(4,9,8) 119.7085 calculate D2E/DX2 analytically ! ! A22 A(4,9,13) 119.3789 calculate D2E/DX2 analytically ! ! A23 A(8,9,13) 120.5004 calculate D2E/DX2 analytically ! ! A24 A(6,14,15) 123.4154 calculate D2E/DX2 analytically ! ! A25 A(6,14,16) 123.5075 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 113.0771 calculate D2E/DX2 analytically ! ! A27 A(7,17,18) 123.6917 calculate D2E/DX2 analytically ! ! A28 A(7,17,19) 123.2968 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 113.0091 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 105.7054 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,4) 64.192 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,6) -56.0079 calculate D2E/DX2 analytically ! ! D4 D(1,2,5,11) -173.8105 calculate D2E/DX2 analytically ! ! D5 D(9,4,5,2) -66.9693 calculate D2E/DX2 analytically ! ! D6 D(9,4,5,6) 30.4673 calculate D2E/DX2 analytically ! ! D7 D(9,4,5,11) -167.1093 calculate D2E/DX2 analytically ! ! D8 D(10,4,5,2) 103.7513 calculate D2E/DX2 analytically ! ! D9 D(10,4,5,6) -158.812 calculate D2E/DX2 analytically ! ! D10 D(10,4,5,11) 3.6114 calculate D2E/DX2 analytically ! ! D11 D(5,4,9,8) -1.2788 calculate D2E/DX2 analytically ! ! D12 D(5,4,9,13) 171.3913 calculate D2E/DX2 analytically ! ! D13 D(10,4,9,8) -172.0517 calculate D2E/DX2 analytically ! ! D14 D(10,4,9,13) 0.6184 calculate D2E/DX2 analytically ! ! D15 D(2,5,6,7) 69.4614 calculate D2E/DX2 analytically ! ! D16 D(2,5,6,14) -111.2357 calculate D2E/DX2 analytically ! ! D17 D(4,5,6,7) -29.3297 calculate D2E/DX2 analytically ! ! D18 D(4,5,6,14) 149.9732 calculate D2E/DX2 analytically ! ! D19 D(11,5,6,7) 167.5975 calculate D2E/DX2 analytically ! ! D20 D(11,5,6,14) -13.0995 calculate D2E/DX2 analytically ! ! D21 D(5,6,7,8) 0.7415 calculate D2E/DX2 analytically ! ! D22 D(5,6,7,17) 179.8206 calculate D2E/DX2 analytically ! ! D23 D(14,6,7,8) -178.5346 calculate D2E/DX2 analytically ! ! D24 D(14,6,7,17) 0.5445 calculate D2E/DX2 analytically ! ! D25 D(5,6,14,15) -178.8877 calculate D2E/DX2 analytically ! ! D26 D(5,6,14,16) 1.2335 calculate D2E/DX2 analytically ! ! D27 D(7,6,14,15) 0.3503 calculate D2E/DX2 analytically ! ! D28 D(7,6,14,16) -179.5285 calculate D2E/DX2 analytically ! ! D29 D(6,7,8,9) 27.2845 calculate D2E/DX2 analytically ! ! D30 D(6,7,8,12) -174.2004 calculate D2E/DX2 analytically ! ! D31 D(17,7,8,9) -151.8142 calculate D2E/DX2 analytically ! ! D32 D(17,7,8,12) 6.7009 calculate D2E/DX2 analytically ! ! D33 D(6,7,17,18) 0.4304 calculate D2E/DX2 analytically ! ! D34 D(6,7,17,19) 179.8376 calculate D2E/DX2 analytically ! ! D35 D(8,7,17,18) 179.4545 calculate D2E/DX2 analytically ! ! D36 D(8,7,17,19) -1.1383 calculate D2E/DX2 analytically ! ! D37 D(7,8,9,4) -28.1618 calculate D2E/DX2 analytically ! ! D38 D(7,8,9,13) 159.2517 calculate D2E/DX2 analytically ! ! D39 D(12,8,9,4) 174.2342 calculate D2E/DX2 analytically ! ! D40 D(12,8,9,13) 1.6477 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 16 0 -1.627137 0.003665 -0.430604 2 8 0 -0.739038 -0.861407 -1.223273 3 8 0 -1.993638 1.370791 -0.606691 4 6 0 0.548284 -2.031968 0.548160 5 6 0 1.001158 -1.318685 -0.559183 6 6 0 1.413864 0.101535 -0.398364 7 6 0 0.718244 0.843267 0.686548 8 6 0 -0.268887 0.055506 1.457042 9 6 0 -0.113286 -1.318463 1.568642 10 1 0 0.564803 -3.116235 0.558252 11 1 0 1.328320 -1.834270 -1.464156 12 1 0 -0.858642 0.606143 2.190563 13 1 0 -0.600604 -1.866916 2.375328 14 6 0 2.359276 0.632714 -1.185512 15 1 0 2.704813 1.653635 -1.095510 16 1 0 2.853379 0.086458 -1.976215 17 6 0 0.965606 2.129375 0.976431 18 1 0 1.683270 2.735811 0.444703 19 1 0 0.458069 2.668102 1.762978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.471527 0.000000 3 O 1.426311 2.633800 0.000000 4 C 3.135959 2.483020 4.401571 0.000000 5 C 2.945008 1.917915 4.025462 1.392866 0.000000 6 C 3.042746 2.498543 3.642181 2.489372 1.487688 7 C 2.730159 2.945674 3.050419 2.883577 2.511159 8 C 2.326099 2.871560 2.993950 2.418964 2.750741 9 C 2.834917 2.897456 3.936990 1.410017 2.402004 10 H 3.939063 3.155643 5.294915 1.084439 2.161076 11 H 3.630559 2.297489 4.695005 2.167247 1.091714 12 H 2.797156 3.717833 3.114087 3.411241 3.837306 13 H 3.525067 3.739002 4.616896 2.164654 3.387853 14 C 4.105737 3.439967 4.452825 3.658667 2.458604 15 H 4.682979 4.266365 4.732271 4.575581 3.467676 16 H 4.740336 3.790887 5.197950 4.021649 2.722707 17 C 3.636029 4.085252 3.440763 4.204088 3.774717 18 H 4.380590 4.646471 4.060586 4.902103 4.232257 19 H 4.032258 4.775792 3.648180 4.855366 4.645626 6 7 8 9 10 6 C 0.000000 7 C 1.486973 0.000000 8 C 2.505254 1.479410 0.000000 9 C 2.866652 2.478429 1.387248 0.000000 10 H 3.462667 3.964550 3.400412 2.170870 0.000000 11 H 2.211464 3.488112 3.828279 3.397373 2.513270 12 H 3.481588 2.191999 1.090443 2.155563 4.306592 13 H 3.953005 3.454914 2.156153 1.090423 2.494140 14 C 1.339984 2.498385 3.771405 4.184019 4.507268 15 H 2.135784 2.789065 4.232308 4.885975 5.483268 16 H 2.135894 3.495979 4.640771 4.831244 4.681703 17 C 2.490608 1.341378 2.460872 3.660917 5.277494 18 H 2.778983 2.138103 3.466955 4.574712 5.959052 19 H 3.488869 2.134576 2.729051 4.031986 5.909425 11 12 13 14 15 11 H 0.000000 12 H 4.908706 0.000000 13 H 4.296912 2.493340 0.000000 14 C 2.688219 4.664074 5.261998 0.000000 15 H 3.767772 4.959207 5.946997 1.081561 0.000000 16 H 2.505435 5.604571 5.889108 1.080623 1.803817 17 C 4.668887 2.668751 4.514451 2.975955 2.746655 18 H 4.965417 3.747643 5.488942 2.745469 2.141708 19 H 5.607413 2.483592 4.697036 4.055981 3.774647 16 17 18 19 16 H 0.000000 17 C 4.056515 0.000000 18 H 3.774794 1.079602 0.000000 19 H 5.136532 1.080035 1.800986 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 16 0 -1.619930 0.122791 -0.437631 2 8 0 -0.794637 -0.815352 -1.214916 3 8 0 -1.883500 1.510966 -0.632226 4 6 0 0.394471 -2.055702 0.577553 5 6 0 0.903916 -1.391682 -0.535829 6 6 0 1.419801 -0.003954 -0.389921 7 6 0 0.775999 0.800610 0.682126 8 6 0 -0.270205 0.097612 1.456661 9 6 0 -0.217168 -1.282604 1.585702 10 1 0 0.330700 -3.138014 0.600832 11 1 0 1.196179 -1.941264 -1.432703 12 1 0 -0.820962 0.699419 2.180236 13 1 0 -0.747399 -1.783454 2.396273 14 6 0 2.405498 0.446060 -1.178238 15 1 0 2.825187 1.439693 -1.098685 16 1 0 2.861451 -0.145021 -1.959567 17 6 0 1.116484 2.068430 0.957801 18 1 0 1.879459 2.613501 0.422725 19 1 0 0.646596 2.652945 1.734992 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955026 1.1016311 0.9364340 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom S1 Shell 1 SPD 6 bf 1 - 9 -3.061224975150 0.232041785351 -0.827003035479 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 O2 Shell 2 SP 6 bf 10 - 13 -1.501646910628 -1.540791768735 -2.295858414689 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 O3 Shell 3 SP 6 bf 14 - 17 -3.559298261037 2.855311204707 -1.194733167484 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 C4 Shell 4 SP 6 bf 18 - 21 0.745441876092 -3.884713166080 1.091416128416 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 22 - 25 1.708154287710 -2.629897708705 -1.012570596209 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 26 - 29 2.683034341090 -0.007471770513 -0.736842997051 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 30 - 33 1.466424735050 1.512934004641 1.289030465509 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 34 - 37 -0.510613082371 0.184459408268 2.752690951490 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 C9 Shell 9 SP 6 bf 38 - 41 -0.410388132271 -2.423769400774 2.996541596414 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 H10 Shell 10 S 6 bf 42 - 42 0.624932570378 -5.929986592073 1.135407972289 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 43 - 43 2.260449826418 -3.668457222996 -2.707415822268 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 44 - 44 -1.551393055328 1.321710383130 4.120049619791 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 45 - 45 -1.412378575467 -3.370240466592 4.528299564626 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 46 - 49 4.545732558255 0.842931770849 -2.226547098437 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 50 - 50 5.338829620619 2.720626300399 -2.076213437472 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 51 - 51 5.407358123979 -0.274050790204 -3.703045006617 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 C17 Shell 17 SP 6 bf 52 - 55 2.109848502423 3.908766049156 1.809982316086 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 H18 Shell 18 S 6 bf 56 - 56 3.551662596357 4.938800642100 0.798834655353 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 1.221889352894 5.013338571802 3.278659082034 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5545649741 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Alternative Path\exo\TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.953540126170E-02 A.U. after 2 cycles NFock= 1 Conv=0.14D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.00D-01 Max=3.33D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=9.18D-02 Max=9.82D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.44D-02 Max=2.81D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.77D-03 Max=6.29D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=2.14D-03 Max=1.99D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=6.02D-04 Max=4.57D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.71D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.71D-05 Max=4.49D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.23D-05 Max=1.19D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 50 RMS=3.18D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=7.24D-07 Max=6.44D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.21D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.78D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=6.26D-09 Max=4.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16841 -1.10719 -1.07131 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84810 -0.77212 -0.74855 -0.71659 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58670 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52506 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45400 -0.44348 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40267 -0.36912 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02235 0.02840 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10159 0.13394 0.13874 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17305 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22700 0.22842 0.23894 0.27504 0.28503 Alpha virt. eigenvalues -- 0.29043 0.29771 0.32659 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16841 -1.10719 -1.07131 -1.01435 -0.99006 1 1 S 1S 0.61124 0.09344 0.11896 -0.00070 -0.01374 2 1PX 0.10426 -0.14122 0.14536 -0.02204 -0.02976 3 1PY 0.13465 0.27098 -0.30289 0.02926 0.03420 4 1PZ -0.12865 -0.01759 -0.14968 0.05175 -0.03984 5 1D 0 -0.03979 -0.02147 0.01107 -0.00166 -0.00920 6 1D+1 -0.02006 0.00939 -0.03636 0.00885 -0.00191 7 1D-1 0.01504 -0.02116 0.04636 -0.00978 -0.00683 8 1D+2 -0.05949 -0.04307 0.01943 -0.00414 -0.00795 9 1D-2 -0.05838 -0.00225 -0.02863 0.00222 -0.00451 10 2 O 1S 0.37402 -0.27267 0.59731 -0.10084 0.01967 11 1PX -0.09393 -0.01975 -0.13302 0.02327 0.05900 12 1PY 0.16055 -0.01286 0.12032 -0.03725 -0.02315 13 1PZ 0.11541 -0.08209 0.09269 0.00980 0.00277 14 3 O 1S 0.47370 0.42960 -0.33878 0.05214 0.09465 15 1PX 0.07191 0.01589 -0.00631 -0.00253 -0.00487 16 1PY -0.25713 -0.15230 0.07581 -0.01189 -0.02036 17 1PZ 0.02070 0.02007 -0.03885 0.01027 -0.00906 18 4 C 1S 0.07804 -0.28543 -0.14942 0.33856 0.18680 19 1PX -0.00906 0.00757 -0.01284 -0.05064 0.06064 20 1PY 0.04381 -0.11363 -0.05611 0.06452 0.01344 21 1PZ -0.00471 0.01955 -0.00359 0.05450 -0.11476 22 5 C 1S 0.08534 -0.30690 -0.16303 0.07352 0.37937 23 1PX -0.02478 0.03350 -0.03789 -0.08471 0.03942 24 1PY 0.03188 -0.05141 -0.02829 -0.11764 0.01502 25 1PZ 0.02666 -0.07936 -0.05411 0.10505 0.00062 26 6 C 1S 0.09642 -0.29673 -0.24429 -0.34323 0.25808 27 1PX -0.03862 0.04826 -0.00091 -0.09985 0.08181 28 1PY -0.00441 0.03578 -0.00904 -0.13127 -0.13771 29 1PZ 0.01846 -0.03499 -0.02841 0.05446 -0.14812 30 7 C 1S 0.12207 -0.26234 -0.25375 -0.26370 -0.35630 31 1PX -0.03358 0.00492 -0.00988 -0.11116 0.06796 32 1PY -0.03009 0.07158 0.01764 -0.11335 -0.12601 33 1PZ -0.01254 0.01807 0.00648 0.07668 -0.13452 34 8 C 1S 0.13612 -0.25193 -0.18784 0.16744 -0.33902 35 1PX 0.00151 -0.06305 -0.05362 -0.03939 -0.04867 36 1PY -0.01139 0.07125 0.01115 -0.16974 -0.05827 37 1PZ -0.05513 0.04924 0.02276 0.03359 0.00313 38 9 C 1S 0.09749 -0.28306 -0.16291 0.39603 -0.11295 39 1PX 0.00429 -0.03996 -0.03123 0.01927 0.03164 40 1PY 0.03261 -0.04337 -0.03445 -0.00731 -0.12227 41 1PZ -0.03771 0.08731 0.03375 -0.06431 -0.04832 42 10 H 1S 0.01823 -0.08181 -0.04334 0.12602 0.07647 43 11 H 1S 0.02076 -0.09668 -0.05225 0.00665 0.17539 44 12 H 1S 0.04512 -0.06918 -0.06749 0.04975 -0.16007 45 13 H 1S 0.02571 -0.08307 -0.04975 0.15432 -0.04955 46 14 C 1S 0.02796 -0.12919 -0.14399 -0.36939 0.27122 47 1PX -0.01888 0.05784 0.04950 0.08635 -0.05893 48 1PY -0.00558 0.02880 0.01938 0.01330 -0.08018 49 1PZ 0.01251 -0.04590 -0.04694 -0.07871 0.02174 50 15 H 1S 0.00938 -0.04276 -0.05451 -0.15694 0.07424 51 16 H 1S 0.00801 -0.04389 -0.04802 -0.13012 0.12841 52 17 C 1S 0.04180 -0.10385 -0.14568 -0.28325 -0.36016 53 1PX -0.01341 0.01274 0.01489 -0.00351 0.05872 54 1PY -0.02797 0.06515 0.07022 0.08497 0.10814 55 1PZ -0.00763 0.01555 0.01749 0.04934 -0.00809 56 18 H 1S 0.01221 -0.03656 -0.05409 -0.13037 -0.11569 57 19 H 1S 0.01454 -0.03217 -0.04942 -0.09148 -0.15500 6 7 8 9 10 O O O O O Eigenvalues -- -0.89903 -0.84810 -0.77212 -0.74855 -0.71659 1 1 S 1S 0.04862 -0.00907 -0.07787 0.48628 0.16511 2 1PX 0.00663 -0.04608 -0.00323 0.00172 -0.02102 3 1PY -0.02471 -0.02005 0.01870 -0.05945 -0.01557 4 1PZ 0.02893 -0.06761 0.04457 0.06960 -0.00786 5 1D 0 0.00809 -0.00215 0.00033 0.00771 0.00094 6 1D+1 0.00058 -0.00780 0.00486 0.00258 -0.00357 7 1D-1 0.00380 0.00578 -0.00429 0.00638 -0.00474 8 1D+2 0.00293 -0.01171 -0.00242 0.00998 0.00393 9 1D-2 0.00062 -0.00757 0.00103 0.00607 -0.00179 10 2 O 1S -0.05033 0.05061 0.13591 -0.46267 -0.15588 11 1PX -0.06763 -0.08122 0.09718 -0.18364 -0.01979 12 1PY 0.04201 -0.00061 -0.08556 0.16088 0.08153 13 1PZ -0.00740 -0.02127 -0.03066 0.16084 0.04600 14 3 O 1S -0.05659 0.04159 0.08317 -0.46900 -0.14906 15 1PX -0.00089 -0.01636 -0.00747 0.04838 0.00600 16 1PY -0.00395 -0.00394 0.03587 -0.22340 -0.09509 17 1PZ 0.00642 -0.01891 0.01489 0.05226 0.00176 18 4 C 1S -0.24215 0.32343 -0.10588 0.11439 -0.23694 19 1PX -0.09568 -0.09884 0.06964 0.05354 -0.02409 20 1PY 0.02696 -0.08057 -0.00930 -0.05519 0.13169 21 1PZ 0.19829 0.16184 -0.17871 -0.08837 0.07239 22 5 C 1S -0.33546 -0.18360 0.25069 0.03585 0.13538 23 1PX 0.05837 -0.05451 0.02304 0.03267 0.13170 24 1PY 0.12473 -0.14167 -0.12687 -0.11889 0.20566 25 1PZ -0.05990 0.06648 -0.16669 0.07627 -0.11325 26 6 C 1S 0.11452 -0.15043 -0.23553 -0.10146 0.18764 27 1PX 0.15811 0.17227 0.10650 0.04910 -0.04394 28 1PY 0.10555 0.14104 -0.17723 -0.00790 -0.17910 29 1PZ -0.11527 -0.08505 -0.21662 -0.03608 -0.06267 30 7 C 1S -0.14364 -0.12559 -0.21663 -0.03472 -0.20505 31 1PX -0.04415 0.13574 -0.14326 -0.08774 0.13449 32 1PY -0.15776 0.24440 0.14891 0.02411 0.07247 33 1PZ -0.02108 0.00190 0.22551 0.04796 -0.10416 34 8 C 1S 0.26473 -0.26040 0.27558 0.04580 -0.13658 35 1PX -0.06619 -0.04455 -0.12062 -0.06002 -0.12146 36 1PY -0.15823 -0.10307 0.05340 0.10340 -0.22551 37 1PZ 0.07083 0.06083 0.16305 -0.06816 0.08530 38 9 C 1S 0.29883 0.26218 -0.04299 -0.15153 0.21145 39 1PX -0.07644 0.01649 -0.08191 0.01038 -0.11089 40 1PY 0.13494 -0.25075 0.19091 0.00723 0.01525 41 1PZ 0.09299 -0.02091 0.09138 -0.08066 0.13660 42 10 H 1S -0.11858 0.19702 -0.04709 0.08134 -0.18728 43 11 H 1S -0.14881 -0.07831 0.24037 0.01707 0.07500 44 12 H 1S 0.11424 -0.11200 0.24349 0.04732 -0.06642 45 13 H 1S 0.15837 0.17144 -0.00712 -0.11079 0.18938 46 14 C 1S 0.37685 0.25398 0.17507 0.10570 -0.22437 47 1PX -0.01631 0.06091 0.11028 0.06738 -0.15782 48 1PY -0.00807 0.06977 -0.04454 0.01532 -0.12657 49 1PZ 0.01200 -0.02090 -0.14252 -0.05515 0.09117 50 15 H 1S 0.16067 0.17273 0.08386 0.07087 -0.19840 51 16 H 1S 0.16671 0.11900 0.18436 0.08554 -0.14790 52 17 C 1S -0.31330 0.32632 0.18664 -0.00419 0.24493 53 1PX 0.01843 0.05539 -0.03903 -0.02796 0.09309 54 1PY 0.03381 0.06700 0.13315 0.01889 0.20261 55 1PZ 0.00026 -0.01791 0.10704 0.02073 0.00346 56 18 H 1S -0.12193 0.20297 0.08705 -0.00998 0.20651 57 19 H 1S -0.13801 0.15016 0.18450 0.01920 0.16158 11 12 13 14 15 O O O O O Eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58670 -0.54654 1 1 S 1S -0.03185 0.05666 -0.05919 0.02817 -0.06486 2 1PX 0.06203 -0.02477 -0.03817 0.21762 0.34970 3 1PY -0.01930 0.00611 -0.07830 0.12509 -0.19352 4 1PZ 0.06154 0.10179 -0.04236 0.35103 -0.04434 5 1D 0 -0.01043 -0.01003 0.01307 -0.02747 0.01870 6 1D+1 0.00406 0.01059 -0.00632 0.01265 -0.03869 7 1D-1 -0.00604 -0.00948 0.02104 -0.01386 0.03303 8 1D+2 0.00445 -0.00744 -0.00372 0.00858 0.04228 9 1D-2 -0.00694 -0.00214 -0.00773 0.01598 0.00758 10 2 O 1S -0.02523 0.02453 0.01034 0.07329 -0.25970 11 1PX 0.06850 0.07672 -0.18694 0.42671 -0.11835 12 1PY -0.01292 -0.11985 0.01736 -0.09801 0.35948 13 1PZ 0.11537 0.05195 -0.02291 0.17450 0.32369 14 3 O 1S 0.06899 -0.03802 0.11001 -0.05879 0.29034 15 1PX 0.01215 -0.00798 -0.06265 0.18289 0.17749 16 1PY 0.06419 -0.05222 0.11262 -0.00587 0.49729 17 1PZ 0.01495 0.06054 -0.03364 0.25417 -0.10876 18 4 C 1S -0.05134 -0.05334 0.17611 0.04405 -0.02459 19 1PX 0.00543 0.04691 0.10264 -0.22724 0.02610 20 1PY 0.37516 -0.04631 -0.13182 -0.11020 -0.09769 21 1PZ -0.05539 -0.27913 -0.07070 0.06423 -0.05879 22 5 C 1S -0.01777 0.08536 -0.12944 -0.10501 0.04553 23 1PX -0.14268 -0.14206 0.02159 -0.21243 0.05811 24 1PY 0.10343 -0.26805 -0.00706 0.15048 0.01228 25 1PZ 0.22021 -0.05067 0.25298 -0.11535 0.01718 26 6 C 1S -0.10192 -0.05160 0.19252 0.06061 -0.01378 27 1PX -0.10625 -0.03472 0.17830 -0.09617 -0.11200 28 1PY -0.05221 0.28943 0.06634 0.07541 -0.03539 29 1PZ 0.09402 0.14278 -0.02798 -0.15029 0.02892 30 7 C 1S -0.10777 0.00373 -0.20190 -0.07746 0.01244 31 1PX -0.01858 0.20462 0.02357 -0.15942 -0.02569 32 1PY -0.13195 0.01900 -0.13041 -0.00002 0.02383 33 1PZ -0.03499 -0.23201 -0.02449 -0.13325 -0.08837 34 8 C 1S -0.02497 0.03179 0.19432 0.00656 -0.01796 35 1PX 0.08851 -0.18964 -0.13262 -0.20731 -0.09516 36 1PY -0.22099 -0.18523 0.05556 0.16333 0.04549 37 1PZ -0.17322 0.10062 0.16690 -0.14029 -0.00421 38 9 C 1S -0.02568 0.00260 -0.16631 -0.06193 -0.01402 39 1PX 0.13849 -0.17871 0.07021 -0.10987 -0.13508 40 1PY 0.20483 0.20125 0.15761 -0.16876 -0.05279 41 1PZ -0.27302 0.11687 -0.09408 -0.12448 0.11949 42 10 H 1S -0.26499 -0.00267 0.17108 0.10609 0.05226 43 11 H 1S -0.18595 0.13218 -0.20944 -0.07802 0.01426 44 12 H 1S -0.18973 0.04830 0.23821 0.07833 0.03623 45 13 H 1S -0.25636 0.05631 -0.20651 -0.00547 0.12389 46 14 C 1S 0.08614 -0.02143 -0.04885 -0.00330 -0.00371 47 1PX 0.19245 0.01478 -0.23073 -0.13382 0.07490 48 1PY 0.13862 0.32312 -0.04168 0.01146 0.03672 49 1PZ -0.12264 0.13243 0.27541 0.00262 -0.09414 50 15 H 1S 0.17566 0.20020 -0.09380 -0.02892 0.04080 51 16 H 1S 0.10103 -0.17833 -0.21303 -0.04757 0.05547 52 17 C 1S 0.09740 -0.04186 0.04113 0.01143 -0.00163 53 1PX 0.11137 0.20709 0.09401 -0.05515 0.00446 54 1PY 0.23956 -0.04999 0.27978 0.15983 0.00218 55 1PZ 0.00742 -0.25397 0.07208 -0.00970 -0.07397 56 18 H 1S 0.18190 0.14764 0.13362 0.03752 0.02824 57 19 H 1S 0.10084 -0.21081 0.13476 0.07768 -0.03599 16 17 18 19 20 O O O O O Eigenvalues -- -0.53933 -0.52506 -0.51867 -0.51034 -0.49099 1 1 S 1S 0.08324 0.01494 -0.10246 0.01647 0.02614 2 1PX -0.09763 -0.14707 0.24787 -0.01302 -0.07339 3 1PY -0.22110 -0.01623 0.22165 -0.05161 -0.07817 4 1PZ 0.22381 0.05491 -0.19169 -0.01758 -0.04101 5 1D 0 -0.02785 -0.01572 0.01901 -0.00639 0.01883 6 1D+1 0.00695 0.00166 -0.01653 0.00018 0.00071 7 1D-1 0.03849 0.01423 -0.04613 0.00329 0.00693 8 1D+2 -0.01765 -0.01376 0.01097 0.00042 0.02012 9 1D-2 -0.04270 -0.02790 0.04999 -0.00845 -0.00591 10 2 O 1S -0.03161 0.06162 -0.01911 -0.03926 -0.03519 11 1PX -0.14943 -0.02172 0.22502 -0.03981 -0.08638 12 1PY -0.22486 -0.11536 0.27638 -0.01795 0.03496 13 1PZ 0.30928 0.03266 -0.14435 0.08262 -0.03472 14 3 O 1S 0.15553 -0.02206 -0.11524 0.02897 0.04480 15 1PX -0.18861 -0.15485 0.36817 -0.03618 -0.13902 16 1PY 0.18125 -0.07416 -0.10712 0.03687 0.07089 17 1PZ 0.18303 0.09332 -0.19442 -0.02583 -0.06805 18 4 C 1S -0.00794 0.01973 0.05440 -0.06015 0.00987 19 1PX -0.07382 0.08718 0.06326 0.00198 -0.15047 20 1PY 0.23089 0.14890 0.26748 0.15228 0.17535 21 1PZ -0.07602 -0.08065 -0.05551 -0.03501 0.33393 22 5 C 1S -0.00239 0.05706 0.02046 0.08677 0.06668 23 1PX -0.08825 -0.06095 -0.09755 -0.02729 0.13664 24 1PY -0.07367 0.24049 -0.01334 -0.07871 0.08479 25 1PZ 0.05953 0.35181 0.18157 -0.02265 -0.23623 26 6 C 1S -0.02944 0.06386 -0.03985 0.01766 -0.04793 27 1PX 0.20837 -0.15387 0.11829 0.05727 -0.02200 28 1PY 0.04342 -0.19281 0.03211 0.09034 -0.09058 29 1PZ -0.15755 0.16787 -0.14634 -0.00053 -0.09796 30 7 C 1S 0.00135 -0.01616 -0.07045 -0.02138 -0.04280 31 1PX 0.06602 0.09341 0.05950 -0.11376 -0.08129 32 1PY 0.30194 0.04414 0.28473 -0.09299 0.06076 33 1PZ 0.07367 -0.05233 0.04330 0.08588 0.04565 34 8 C 1S -0.05818 -0.05734 -0.01957 -0.07286 0.08066 35 1PX -0.11947 -0.20901 -0.10588 0.10239 -0.06869 36 1PY -0.08158 0.28583 -0.00233 0.11463 0.26494 37 1PZ -0.02406 0.24689 0.18113 -0.05570 0.03934 38 9 C 1S 0.02836 -0.05015 0.02263 0.04489 0.00275 39 1PX -0.03655 -0.09610 0.08085 -0.02841 0.19216 40 1PY 0.04082 -0.23742 0.03073 -0.16049 -0.22106 41 1PZ -0.16147 0.19198 -0.06367 0.09629 -0.26353 42 10 H 1S -0.16430 -0.09950 -0.16765 -0.14525 -0.11328 43 11 H 1S -0.03011 -0.28488 -0.11997 0.07553 0.18255 44 12 H 1S -0.03173 0.27626 0.10784 -0.04789 0.19476 45 13 H 1S -0.07458 0.19904 -0.06664 0.14974 -0.14790 46 14 C 1S 0.00736 0.00820 0.01622 0.03557 -0.03445 47 1PX -0.16048 0.20418 -0.12069 -0.06106 -0.01418 48 1PY -0.19008 0.06468 0.02434 0.41042 0.23052 49 1PZ 0.08682 -0.11357 0.11231 0.28394 0.08338 50 15 H 1S -0.16848 0.10079 -0.00889 0.27113 0.15717 51 16 H 1S -0.01999 0.09422 -0.10281 -0.31301 -0.16074 52 17 C 1S 0.00514 -0.01667 -0.00597 -0.03883 -0.02538 53 1PX -0.13155 0.00125 -0.08938 -0.27783 0.20260 54 1PY -0.29837 -0.05390 -0.22710 0.10779 -0.02148 55 1PZ -0.01439 -0.01384 -0.04674 0.35415 -0.26566 56 18 H 1S -0.17434 -0.02118 -0.11513 -0.22605 0.19412 57 19 H 1S -0.08177 -0.02856 -0.08711 0.28988 -0.22510 21 22 23 24 25 O O O O O Eigenvalues -- -0.47188 -0.45400 -0.44348 -0.43331 -0.42618 1 1 S 1S -0.01807 0.01486 -0.01440 0.00224 -0.01009 2 1PX 0.15762 -0.01985 0.04153 0.07865 0.01527 3 1PY 0.09073 0.00149 -0.00759 -0.02851 0.04087 4 1PZ 0.23818 0.06407 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0.03836 -0.13349 0.05851 28 1PY 0.12391 -0.16448 -0.00282 -0.01671 -0.00862 29 1PZ -0.11760 -0.13516 -0.03183 0.13842 -0.08025 30 7 C 1S 0.12417 0.23994 0.03264 -0.05776 0.08268 31 1PX -0.03328 -0.01339 0.04141 -0.06462 -0.03656 32 1PY 0.09177 0.08407 0.10508 0.03681 0.07355 33 1PZ 0.08205 0.06459 0.00377 0.08036 0.06440 34 8 C 1S -0.16226 -0.14112 -0.18597 -0.10866 0.10296 35 1PX -0.00219 -0.04500 0.19266 0.09722 -0.06712 36 1PY -0.11411 -0.08343 -0.20913 -0.14170 -0.08119 37 1PZ -0.04011 -0.00038 -0.26104 -0.13133 0.09652 38 9 C 1S -0.12123 -0.06194 -0.07431 -0.05254 -0.05378 39 1PX 0.15697 0.07489 -0.12825 -0.08974 0.04036 40 1PY 0.11718 0.09076 0.02603 -0.02158 -0.16184 41 1PZ -0.23560 -0.09981 0.20391 0.14055 -0.06102 42 10 H 1S 0.04026 -0.09505 0.05172 0.23782 0.57921 43 11 H 1S 0.12079 0.11174 -0.18292 -0.17765 -0.04453 44 12 H 1S 0.20299 0.12756 0.46952 0.26509 -0.11771 45 13 H 1S 0.33118 0.16396 -0.11730 -0.09500 0.02050 46 14 C 1S -0.03895 0.03083 -0.27219 0.39431 -0.23993 47 1PX 0.22175 0.07650 -0.09875 0.12173 -0.01100 48 1PY -0.13486 0.48746 0.03201 -0.00469 -0.00690 49 1PZ -0.29059 0.17784 0.11796 -0.13426 0.01384 50 15 H 1S 0.09132 -0.47138 0.16975 -0.27414 0.17885 51 16 H 1S -0.32220 0.32343 0.31993 -0.39284 0.17024 52 17 C 1S -0.08335 -0.03388 -0.11451 0.19041 -0.08587 53 1PX -0.10742 0.15883 -0.15307 0.11553 0.16330 54 1PY 0.12347 0.23135 0.04375 0.11008 0.05278 55 1PZ 0.17492 -0.05426 0.18502 -0.06731 -0.14111 56 18 H 1S 0.17678 -0.18638 0.24227 -0.26533 -0.15077 57 19 H 1S -0.18646 0.01636 -0.14826 -0.10485 0.20462 51 52 53 54 55 V V V V V Eigenvalues -- 0.22842 0.23894 0.27504 0.28503 0.29043 1 1 S 1S 0.00038 0.00052 -0.11568 -0.00104 -0.06754 2 1PX 0.00550 0.00216 0.00459 -0.03518 -0.02576 3 1PY 0.00101 0.00117 -0.00329 -0.01122 -0.01407 4 1PZ 0.00622 0.00423 0.01820 -0.02122 0.06727 5 1D 0 -0.00302 -0.00233 0.40015 0.79325 0.00685 6 1D+1 -0.00520 -0.00539 -0.19932 0.29381 0.81982 7 1D-1 0.00036 0.00328 -0.43118 -0.17710 0.36569 8 1D+2 -0.00277 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0.07162 -0.00035 -0.00035 -0.00098 29 1PZ 0.05468 -0.06286 0.00101 -0.00036 -0.00125 30 7 C 1S -0.01372 -0.02571 -0.00135 0.00213 0.00534 31 1PX -0.15781 -0.07127 0.00101 -0.01222 0.00089 32 1PY 0.03321 -0.20901 0.00051 -0.00361 0.00013 33 1PZ 0.18907 -0.01941 -0.00129 -0.00906 0.00654 34 8 C 1S -0.21696 -0.08035 -0.00046 -0.01587 -0.01945 35 1PX 0.01173 -0.03177 0.00550 0.02388 0.01814 36 1PY -0.07477 0.03340 0.00171 0.00499 -0.00653 37 1PZ -0.08049 0.02375 -0.00119 0.01863 0.03390 38 9 C 1S -0.02120 0.03326 0.00250 0.00323 0.00011 39 1PX 0.00165 0.01360 -0.00374 -0.00150 -0.00510 40 1PY 0.14183 0.05753 0.00048 0.00411 0.00178 41 1PZ 0.00935 -0.02712 -0.00106 0.00197 -0.00773 42 10 H 1S -0.25020 -0.06140 -0.00277 -0.00297 0.00117 43 11 H 1S -0.05832 0.00402 -0.00233 0.00138 -0.00171 44 12 H 1S 0.21813 0.03073 0.00145 0.00389 0.00163 45 13 H 1S 0.05735 0.01752 -0.00217 -0.00241 0.00193 46 14 C 1S -0.12883 -0.23339 -0.00029 0.00106 -0.00212 47 1PX 0.00457 -0.06336 -0.00092 -0.00050 0.00106 48 1PY -0.14810 -0.08669 -0.00020 -0.00023 0.00118 49 1PZ -0.08240 0.02306 0.00015 0.00124 -0.00144 50 15 H 1S 0.21811 0.27069 0.00047 -0.00017 0.00036 51 16 H 1S -0.03658 0.13896 0.00064 -0.00002 0.00066 52 17 C 1S -0.13856 0.53330 -0.00029 0.00372 -0.00179 53 1PX 0.30186 0.07303 -0.00068 0.00288 -0.00006 54 1PY -0.08945 0.19308 -0.00065 -0.00290 0.00417 55 1PZ -0.36096 0.00897 0.00003 0.00152 -0.00193 56 18 H 1S -0.24203 -0.49193 0.00077 -0.00175 -0.00093 57 19 H 1S 0.49651 -0.41832 0.00034 -0.00121 0.00015 56 57 V V Eigenvalues -- 0.29771 0.32659 1 1 S 1S -0.02883 -0.02097 2 1PX -0.00626 0.08278 3 1PY -0.01390 -0.19704 4 1PZ 0.01386 -0.03229 5 1D 0 -0.24839 0.30918 6 1D+1 0.20833 -0.33021 7 1D-1 -0.50380 0.55501 8 1D+2 0.64865 0.54608 9 1D-2 -0.41801 -0.16093 10 2 O 1S 0.01526 -0.07296 11 1PX -0.13446 0.08445 12 1PY 0.00312 -0.16518 13 1PZ -0.04466 -0.04246 14 3 O 1S 0.01954 0.10658 15 1PX 0.11300 0.08700 16 1PY -0.01898 -0.23158 17 1PZ 0.09249 -0.02850 18 4 C 1S 0.00096 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0.841049 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.838984 Mulliken charges: 1 1 S 1.169941 2 O -0.610837 3 O -0.612417 4 C -0.339777 5 C 0.122735 6 C -0.021834 7 C 0.069566 8 C -0.345776 9 C -0.005677 10 H 0.166724 11 H 0.143174 12 H 0.167765 13 H 0.136608 14 C -0.319882 15 H 0.161126 16 H 0.156597 17 C -0.358003 18 H 0.158951 19 H 0.161016 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.169941 2 O -0.610837 3 O -0.612417 4 C -0.173053 5 C 0.265910 6 C -0.021834 7 C 0.069566 8 C -0.178011 9 C 0.130931 14 C -0.002159 17 C -0.038036 APT charges: 1 1 S 1.197284 2 O -0.518524 3 O -0.678053 4 C -0.749241 5 C 0.317498 6 C -0.021274 7 C 0.124496 8 C -0.604741 9 C 0.315990 10 H 0.217128 11 H 0.142623 12 H 0.180119 13 H 0.156112 14 C -0.384226 15 H 0.162701 16 H 0.211956 17 C -0.441862 18 H 0.158400 19 H 0.213619 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.197284 2 O -0.518524 3 O -0.678053 4 C -0.532113 5 C 0.460121 6 C -0.021274 7 C 0.124496 8 C -0.424622 9 C 0.472101 14 C -0.009569 17 C -0.069843 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6158 Y= -1.0777 Z= 1.4844 Tot= 1.9350 N-N= 3.495545649741D+02 E-N=-6.274430622058D+02 KE=-3.453925976956D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168409 -0.927397 2 O -1.107193 -1.027396 3 O -1.071308 -0.931022 4 O -1.014352 -1.021956 5 O -0.990057 -1.003304 6 O -0.899025 -0.909159 7 O -0.848097 -0.862474 8 O -0.772122 -0.773510 9 O -0.748546 -0.638199 10 O -0.716587 -0.719278 11 O -0.633576 -0.629358 12 O -0.607321 -0.580559 13 O -0.601199 -0.604285 14 O -0.586699 -0.497748 15 O -0.546540 -0.405661 16 O -0.539329 -0.464984 17 O -0.525065 -0.511775 18 O -0.518666 -0.434552 19 O -0.510341 -0.528878 20 O -0.490993 -0.485152 21 O -0.471883 -0.380366 22 O -0.454002 -0.435145 23 O -0.443484 -0.394752 24 O -0.433308 -0.382314 25 O -0.426182 -0.355263 26 O -0.402673 -0.386102 27 O -0.369117 -0.361200 28 O -0.350107 -0.281327 29 O -0.307685 -0.336515 30 V -0.030770 -0.282006 31 V -0.015047 -0.177733 32 V 0.022353 -0.140891 33 V 0.028399 -0.244932 34 V 0.044689 -0.247394 35 V 0.084178 -0.212016 36 V 0.101586 -0.068017 37 V 0.133938 -0.221185 38 V 0.138735 -0.224530 39 V 0.152074 -0.239698 40 V 0.166334 -0.180798 41 V 0.173052 -0.214222 42 V 0.188409 -0.249075 43 V 0.195937 -0.212920 44 V 0.208030 -0.210107 45 V 0.209867 -0.233974 46 V 0.211691 -0.217183 47 V 0.214690 -0.225430 48 V 0.219738 -0.241867 49 V 0.222779 -0.243513 50 V 0.227005 -0.244670 51 V 0.228416 -0.232245 52 V 0.238944 -0.253142 53 V 0.275045 -0.067952 54 V 0.285030 -0.126672 55 V 0.290430 -0.107162 56 V 0.297711 -0.108781 57 V 0.326593 -0.045361 Total kinetic energy from orbitals=-3.453925976956D+01 Exact polarizability: 93.854 -11.207 130.085 -19.081 6.225 92.201 Approx polarizability: 69.753 -17.915 123.300 -17.784 5.509 75.213 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -482.7660 -1.3410 -1.0599 -0.0315 0.0770 0.4981 Low frequencies --- 2.2490 53.3825 97.6029 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 31.9101856 14.0316838 46.6166819 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -482.7660 53.3825 97.6029 Red. masses -- 9.3130 4.0845 6.4757 Frc consts -- 1.2788 0.0069 0.0363 IR Inten -- 36.8270 0.2383 1.9948 Atom AN X Y Z X Y Z X Y Z 1 16 0.07 -0.02 0.13 -0.02 0.01 0.04 0.03 0.06 0.05 2 8 0.36 -0.13 0.14 0.00 0.09 -0.02 -0.10 -0.09 0.08 3 8 0.04 -0.01 -0.01 -0.13 0.00 0.14 0.41 0.12 -0.07 4 6 -0.07 0.02 0.07 -0.02 -0.01 -0.07 0.05 -0.06 -0.03 5 6 -0.45 0.19 -0.24 -0.02 0.00 -0.06 -0.02 -0.01 -0.03 6 6 -0.02 0.04 -0.02 0.07 -0.04 0.02 -0.06 0.00 0.00 7 6 -0.01 0.02 0.00 -0.01 0.01 -0.07 -0.11 -0.02 -0.01 8 6 -0.24 0.05 -0.29 0.05 -0.01 -0.01 0.02 -0.11 0.07 9 6 0.02 -0.07 -0.05 0.04 -0.01 -0.03 0.07 -0.11 0.02 10 1 0.28 0.01 0.07 -0.07 -0.01 -0.10 0.07 -0.07 -0.07 11 1 -0.31 0.08 -0.14 -0.06 0.03 -0.08 -0.03 0.03 -0.06 12 1 -0.11 -0.02 -0.13 0.08 -0.02 0.03 0.04 -0.16 0.13 13 1 0.22 0.06 0.16 0.07 -0.02 -0.01 0.13 -0.16 0.03 14 6 0.02 -0.02 0.01 0.25 -0.14 0.19 -0.07 0.05 0.02 15 1 0.11 -0.06 0.09 0.35 -0.19 0.28 -0.10 0.06 0.04 16 1 -0.03 -0.01 -0.03 0.32 -0.17 0.25 -0.04 0.07 0.01 17 6 0.01 0.00 0.02 -0.15 0.08 -0.21 -0.32 0.06 -0.14 18 1 0.05 -0.01 0.06 -0.21 0.10 -0.28 -0.45 0.16 -0.24 19 1 -0.01 0.01 0.00 -0.21 0.12 -0.28 -0.38 0.05 -0.17 4 5 6 A A A Frequencies -- 146.6736 181.2405 222.1641 Red. masses -- 6.8152 10.3147 5.5512 Frc consts -- 0.0864 0.1996 0.1614 IR Inten -- 5.2160 0.3189 14.9286 Atom AN X Y Z X Y Z X Y Z 1 16 0.14 0.01 -0.08 -0.14 -0.21 -0.03 -0.05 0.10 0.05 2 8 0.25 0.14 -0.13 -0.14 -0.14 -0.12 -0.04 0.03 0.16 3 8 0.00 0.03 0.33 0.39 -0.03 0.39 -0.05 0.11 0.04 4 6 -0.08 -0.05 0.10 -0.03 0.12 -0.01 0.22 -0.05 0.09 5 6 0.04 -0.09 0.12 0.04 0.06 0.00 0.22 -0.10 0.07 6 6 -0.01 -0.07 0.03 0.01 0.07 -0.04 0.08 -0.05 -0.04 7 6 -0.04 -0.04 -0.01 -0.02 0.10 -0.08 -0.06 -0.05 -0.12 8 6 -0.06 -0.01 0.00 -0.11 0.14 -0.15 -0.22 -0.03 -0.28 9 6 -0.12 -0.01 0.04 -0.12 0.16 -0.09 -0.03 -0.02 -0.09 10 1 -0.10 -0.04 0.13 -0.04 0.12 0.03 0.38 -0.06 0.21 11 1 0.12 -0.16 0.19 0.07 0.04 0.02 0.19 -0.12 0.08 12 1 -0.07 0.03 -0.04 -0.18 0.20 -0.24 -0.30 -0.02 -0.34 13 1 -0.18 0.04 0.03 -0.20 0.18 -0.12 -0.07 0.00 -0.10 14 6 -0.20 0.00 -0.17 0.11 0.03 0.06 0.06 0.00 -0.04 15 1 -0.32 0.06 -0.32 0.13 0.02 0.09 -0.07 0.06 -0.13 16 1 -0.24 -0.01 -0.18 0.18 0.00 0.12 0.17 -0.02 0.03 17 6 -0.14 0.02 -0.13 0.12 0.04 0.03 -0.03 -0.10 0.01 18 1 -0.16 0.01 -0.17 0.23 -0.02 0.13 0.11 -0.12 0.20 19 1 -0.21 0.07 -0.21 0.11 0.05 0.02 -0.15 -0.11 -0.04 7 8 9 A A A Frequencies -- 252.8247 296.5701 327.8719 Red. masses -- 4.6259 11.4280 3.0716 Frc consts -- 0.1742 0.5922 0.1945 IR Inten -- 13.8976 40.5926 16.3101 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.05 0.17 -0.27 -0.12 0.13 0.09 0.00 0.06 2 8 0.04 0.03 0.08 0.21 0.50 -0.21 -0.08 -0.03 -0.07 3 8 0.02 -0.07 -0.10 0.20 -0.04 -0.21 -0.02 -0.03 -0.01 4 6 -0.18 -0.01 -0.12 0.07 0.00 0.07 -0.02 0.03 -0.03 5 6 0.13 0.00 0.03 0.01 0.00 0.05 0.03 0.03 0.01 6 6 0.13 -0.01 0.05 0.03 -0.01 0.02 0.01 0.05 -0.02 7 6 0.10 -0.01 0.03 -0.02 -0.02 -0.01 0.02 0.06 -0.02 8 6 0.02 0.02 -0.03 -0.03 -0.02 -0.01 0.01 0.03 -0.04 9 6 -0.24 0.00 -0.16 0.13 -0.01 0.11 -0.02 0.04 -0.03 10 1 -0.38 -0.01 -0.24 0.13 0.00 0.10 -0.06 0.03 -0.04 11 1 0.21 0.01 0.05 -0.11 0.00 0.01 0.04 0.03 0.02 12 1 0.10 0.04 0.03 -0.02 -0.02 0.00 0.00 0.03 -0.04 13 1 -0.47 0.01 -0.30 0.29 -0.01 0.22 -0.05 0.05 -0.04 14 6 0.00 0.11 -0.05 0.00 -0.15 -0.10 0.04 -0.19 -0.12 15 1 -0.11 0.16 -0.08 0.05 -0.16 -0.27 0.21 -0.25 -0.31 16 1 -0.02 0.18 -0.11 -0.11 -0.27 -0.07 -0.10 -0.40 -0.06 17 6 0.00 0.04 -0.10 -0.04 -0.03 0.06 -0.16 0.06 0.19 18 1 0.01 0.02 -0.12 -0.01 -0.01 0.12 -0.20 0.27 0.37 19 1 -0.07 0.11 -0.20 -0.10 -0.06 0.04 -0.32 -0.15 0.26 10 11 12 A A A Frequencies -- 334.9890 401.4640 427.4524 Red. masses -- 7.2719 2.5835 3.0200 Frc consts -- 0.4808 0.2453 0.3251 IR Inten -- 72.0454 0.0323 2.6775 Atom AN X Y Z X Y Z X Y Z 1 16 0.20 -0.01 0.19 0.02 0.00 0.02 0.00 0.01 0.00 2 8 -0.16 0.08 -0.30 -0.01 0.01 -0.02 -0.12 -0.02 -0.12 3 8 -0.01 -0.08 -0.07 0.00 -0.01 -0.01 -0.02 0.01 0.00 4 6 -0.01 0.02 0.03 0.16 -0.02 0.00 0.05 -0.01 0.03 5 6 0.01 -0.09 -0.01 0.02 0.06 0.00 -0.05 0.02 -0.01 6 6 -0.15 -0.04 -0.07 -0.11 0.08 0.06 0.14 -0.07 0.18 7 6 -0.16 0.00 -0.11 -0.06 0.07 0.11 0.17 -0.04 0.16 8 6 -0.15 0.03 -0.06 -0.04 -0.03 0.05 -0.05 0.00 -0.10 9 6 0.04 0.05 0.06 -0.08 -0.06 -0.12 0.06 0.00 0.01 10 1 0.00 0.02 0.12 0.40 -0.03 0.05 0.10 -0.02 0.05 11 1 -0.01 -0.11 0.01 0.07 0.12 -0.03 -0.16 0.08 -0.08 12 1 -0.15 0.05 -0.07 -0.09 -0.11 0.07 -0.17 0.00 -0.19 13 1 0.19 0.05 0.16 -0.27 -0.14 -0.28 0.11 0.02 0.05 14 6 -0.03 0.11 0.16 -0.06 -0.13 0.02 -0.06 0.02 -0.01 15 1 -0.21 0.19 0.31 0.15 -0.21 -0.11 0.09 -0.05 0.14 16 1 0.26 0.23 0.25 -0.21 -0.30 0.05 -0.38 0.19 -0.32 17 6 0.08 -0.08 -0.06 0.10 0.07 -0.07 -0.01 0.05 -0.04 18 1 0.17 -0.21 -0.08 0.07 -0.10 -0.30 0.17 -0.05 0.12 19 1 0.24 -0.02 -0.02 0.32 0.24 -0.07 -0.36 0.24 -0.39 13 14 15 A A A Frequencies -- 455.3135 490.9704 550.0906 Red. masses -- 2.7440 3.6166 3.3714 Frc consts -- 0.3352 0.5136 0.6011 IR Inten -- 7.1854 3.2472 3.2652 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.01 0.02 0.00 -0.01 -0.01 0.01 0.00 2 8 -0.02 0.01 -0.05 -0.03 -0.03 0.01 -0.06 -0.02 -0.08 3 8 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.02 0.00 4 6 0.11 0.10 0.12 -0.06 0.17 -0.05 -0.06 -0.12 0.10 5 6 -0.08 0.04 -0.03 0.07 0.17 0.01 -0.08 0.10 0.17 6 6 0.02 0.00 -0.13 0.12 0.12 0.01 0.07 0.10 -0.01 7 6 0.09 -0.13 0.01 -0.12 -0.11 0.04 0.06 0.06 -0.01 8 6 0.05 0.00 0.08 -0.16 -0.06 0.09 0.06 -0.14 -0.14 9 6 -0.17 0.01 0.02 0.00 -0.05 0.15 -0.04 -0.17 0.09 10 1 0.42 0.08 0.26 -0.19 0.16 -0.26 0.00 -0.13 -0.07 11 1 -0.16 -0.07 0.01 0.09 0.14 0.03 -0.10 0.10 0.16 12 1 0.08 0.10 0.02 -0.16 -0.03 0.06 0.02 -0.13 -0.17 13 1 -0.42 -0.03 -0.17 0.21 -0.17 0.21 -0.08 -0.03 0.13 14 6 0.08 0.06 -0.03 0.10 -0.01 -0.12 0.07 0.06 -0.04 15 1 0.22 -0.02 0.24 0.23 -0.06 -0.32 -0.15 0.18 -0.31 16 1 -0.01 0.21 -0.20 -0.06 -0.19 -0.08 0.31 -0.09 0.21 17 6 -0.07 -0.09 -0.01 0.01 -0.14 -0.08 0.05 0.07 -0.02 18 1 -0.26 0.07 -0.12 0.18 -0.39 -0.10 -0.23 0.20 -0.29 19 1 -0.04 -0.21 0.10 0.04 0.09 -0.24 0.34 -0.04 0.24 16 17 18 A A A Frequencies -- 596.8171 603.7300 720.9552 Red. masses -- 1.1845 1.4057 3.5490 Frc consts -- 0.2486 0.3019 1.0869 IR Inten -- 5.4538 5.3331 5.5897 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 8 0.00 0.00 0.01 0.01 0.01 0.01 -0.01 -0.02 -0.03 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 0.02 -0.02 -0.04 -0.05 0.02 0.04 -0.05 0.02 5 6 0.05 -0.02 0.00 0.02 0.00 0.07 -0.07 0.03 0.02 6 6 0.00 -0.01 0.01 -0.05 0.06 -0.07 0.24 -0.09 0.20 7 6 0.02 -0.02 0.04 -0.04 0.05 -0.06 -0.22 0.08 -0.20 8 6 -0.06 0.02 -0.04 0.03 -0.05 -0.03 0.02 0.03 0.07 9 6 0.04 0.02 0.01 -0.01 -0.05 0.03 -0.02 0.02 -0.07 10 1 -0.13 0.02 -0.04 -0.03 -0.05 -0.02 0.10 -0.05 0.05 11 1 0.08 -0.02 0.01 0.13 -0.04 0.13 -0.32 0.15 -0.14 12 1 -0.15 0.03 -0.12 0.08 -0.05 0.02 0.27 -0.03 0.31 13 1 0.11 0.02 0.05 0.01 0.00 0.07 -0.06 0.02 -0.09 14 6 -0.01 -0.01 0.01 0.02 0.01 0.00 0.00 0.03 -0.03 15 1 0.20 -0.12 0.20 0.48 -0.21 0.43 0.06 0.00 0.00 16 1 -0.24 0.09 -0.20 -0.37 0.21 -0.38 -0.30 0.16 -0.31 17 6 -0.01 0.00 0.00 0.02 0.02 0.00 0.01 -0.03 0.01 18 1 -0.43 0.19 -0.42 0.21 -0.07 0.19 -0.03 -0.02 -0.03 19 1 0.39 -0.18 0.36 -0.12 0.09 -0.13 0.30 -0.17 0.30 19 20 21 A A A Frequencies -- 779.3116 823.6074 840.7445 Red. masses -- 1.4029 5.1097 2.8439 Frc consts -- 0.5020 2.0421 1.1844 IR Inten -- 112.2583 0.7727 1.6232 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.01 -0.02 0.00 0.00 0.00 -0.01 0.00 0.01 2 8 -0.02 0.07 0.08 0.00 0.01 0.03 0.03 -0.04 -0.03 3 8 0.02 -0.06 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 4 6 0.06 -0.01 0.02 0.00 0.30 -0.04 0.06 0.05 0.02 5 6 -0.03 0.00 0.01 0.08 -0.03 -0.18 0.01 0.15 0.07 6 6 -0.01 0.00 -0.02 0.02 -0.14 0.10 -0.09 0.04 0.10 7 6 -0.01 0.02 -0.01 0.00 0.12 -0.12 0.04 -0.10 -0.09 8 6 0.00 -0.02 0.00 0.09 -0.17 -0.09 0.12 0.01 -0.11 9 6 0.03 0.01 0.04 -0.14 -0.15 0.23 0.04 0.03 -0.01 10 1 -0.44 0.01 -0.22 0.25 0.26 -0.07 -0.30 0.07 -0.31 11 1 -0.49 0.12 -0.21 0.19 -0.15 -0.06 0.17 0.21 0.08 12 1 -0.37 0.03 -0.33 -0.05 -0.03 -0.30 0.28 0.10 -0.06 13 1 -0.35 -0.04 -0.23 -0.13 -0.26 0.14 -0.22 0.12 -0.13 14 6 0.00 0.00 -0.01 -0.10 -0.08 0.06 -0.12 -0.01 0.12 15 1 0.03 -0.01 0.05 -0.27 0.00 0.16 0.01 -0.07 -0.04 16 1 0.01 0.02 -0.01 -0.07 0.08 -0.03 -0.29 -0.25 0.18 17 6 0.00 0.01 0.00 0.06 0.12 0.00 0.00 -0.15 -0.07 18 1 0.05 -0.02 0.03 0.07 0.26 0.17 -0.05 0.04 0.09 19 1 0.00 0.02 -0.01 0.03 -0.04 0.11 -0.21 -0.39 0.01 22 23 24 A A A Frequencies -- 856.1206 916.8055 947.1537 Red. masses -- 2.6355 1.4187 1.5576 Frc consts -- 1.1381 0.7026 0.8233 IR Inten -- 6.6265 2.7884 7.9031 Atom AN X Y Z X Y Z X Y Z 1 16 0.05 -0.01 -0.05 -0.01 0.00 0.02 0.00 0.00 0.00 2 8 -0.10 0.14 0.13 0.02 -0.03 -0.02 0.01 -0.01 0.00 3 8 0.04 -0.14 0.01 -0.01 0.04 -0.01 0.00 0.01 0.00 4 6 -0.09 -0.02 -0.07 -0.08 -0.04 -0.05 -0.02 0.01 0.02 5 6 -0.02 0.06 0.04 -0.03 0.00 -0.01 0.03 -0.12 -0.07 6 6 -0.01 0.03 0.05 0.02 0.01 0.02 0.00 0.04 0.00 7 6 0.03 -0.04 -0.03 -0.03 0.00 -0.03 0.00 0.00 0.01 8 6 0.03 0.00 -0.05 0.07 0.01 0.06 0.03 -0.02 -0.05 9 6 -0.05 0.02 -0.04 0.07 0.02 0.03 -0.02 0.00 0.04 10 1 0.68 -0.04 0.28 0.35 -0.05 0.21 -0.06 0.01 0.19 11 1 -0.06 0.17 -0.04 0.26 -0.04 0.10 -0.29 -0.09 -0.18 12 1 0.03 0.06 -0.10 -0.56 0.07 -0.48 0.18 0.02 0.04 13 1 0.38 0.10 0.27 -0.28 0.01 -0.21 -0.06 0.08 0.06 14 6 -0.03 0.01 0.03 0.01 0.03 0.01 0.01 0.13 0.06 15 1 0.02 -0.01 -0.08 0.09 0.00 -0.12 0.42 -0.06 -0.45 16 1 -0.09 -0.11 0.08 -0.09 -0.07 0.01 -0.36 -0.39 0.17 17 6 0.00 -0.05 -0.03 -0.01 -0.02 -0.01 -0.02 0.00 0.03 18 1 -0.05 0.04 0.01 0.05 -0.03 0.06 0.01 -0.14 -0.09 19 1 -0.06 -0.15 0.02 -0.01 -0.07 0.02 0.08 0.14 -0.03 25 26 27 A A A Frequencies -- 949.8969 980.5231 989.3737 Red. masses -- 1.5538 1.5751 1.5625 Frc consts -- 0.8260 0.8922 0.9011 IR Inten -- 4.4797 2.6692 47.8314 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.01 0.01 0.01 -0.02 0.00 -0.01 0.01 2 8 -0.01 0.02 0.01 -0.04 0.04 0.03 0.04 -0.04 -0.02 3 8 0.00 -0.02 0.00 0.01 -0.05 0.01 -0.01 0.05 0.00 4 6 -0.02 0.03 0.00 -0.03 0.00 -0.01 -0.10 0.01 -0.05 5 6 -0.01 0.03 0.00 -0.04 -0.02 -0.03 0.12 0.01 0.06 6 6 0.01 -0.01 0.01 0.02 0.00 0.00 -0.03 0.01 -0.01 7 6 -0.03 -0.02 0.02 0.01 0.01 0.01 0.01 0.00 0.01 8 6 0.08 -0.01 -0.10 -0.11 0.00 -0.03 -0.03 0.00 -0.02 9 6 0.05 0.03 0.01 0.12 0.00 0.07 0.05 0.00 0.05 10 1 0.06 0.03 0.04 0.05 0.00 0.08 0.39 -0.01 0.15 11 1 0.16 -0.02 0.09 0.31 -0.15 0.18 -0.62 0.27 -0.35 12 1 0.19 0.03 -0.02 0.31 -0.12 0.39 0.16 -0.01 0.14 13 1 -0.23 0.15 -0.10 -0.52 -0.09 -0.39 -0.24 -0.01 -0.14 14 6 -0.01 -0.05 -0.01 0.02 0.02 0.00 -0.02 -0.04 -0.02 15 1 -0.15 0.02 0.13 0.03 0.02 -0.11 -0.07 -0.02 0.20 16 1 0.10 0.12 -0.06 -0.03 -0.03 0.00 0.11 0.08 -0.01 17 6 -0.11 -0.03 0.10 0.04 0.01 -0.02 0.01 -0.01 0.00 18 1 0.05 -0.56 -0.33 -0.07 0.21 0.04 -0.03 0.05 0.00 19 1 0.30 0.45 -0.08 -0.11 -0.11 -0.01 -0.07 -0.02 -0.03 28 29 30 A A A Frequencies -- 1028.5607 1039.6131 1138.6196 Red. masses -- 1.3860 1.3606 1.5366 Frc consts -- 0.8639 0.8664 1.1738 IR Inten -- 34.0373 102.9410 7.8815 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 3 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.04 -0.12 -0.02 5 6 0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 -0.06 6 6 -0.02 0.01 -0.02 -0.04 0.02 -0.03 -0.01 0.02 0.01 7 6 0.04 -0.02 0.04 -0.01 0.00 -0.01 0.03 0.00 -0.04 8 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.06 0.05 0.04 9 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.05 -0.02 0.11 10 1 0.02 0.00 0.01 0.01 0.00 -0.01 0.08 -0.12 -0.23 11 1 -0.04 0.01 -0.02 -0.06 0.01 -0.02 0.33 0.47 -0.25 12 1 0.06 -0.01 0.06 -0.03 0.01 -0.03 0.27 0.59 -0.16 13 1 -0.03 -0.01 -0.02 0.02 0.00 0.01 -0.11 0.05 0.10 14 6 0.04 -0.02 0.04 0.11 -0.06 0.11 0.00 0.00 0.00 15 1 -0.16 0.08 -0.14 -0.45 0.22 -0.42 0.00 0.00 -0.01 16 1 -0.14 0.08 -0.14 -0.44 0.23 -0.43 0.02 0.03 -0.01 17 6 -0.11 0.05 -0.11 0.04 -0.02 0.04 -0.01 0.01 0.02 18 1 0.45 -0.20 0.43 -0.15 0.07 -0.15 0.00 -0.02 -0.02 19 1 0.44 -0.22 0.43 -0.16 0.07 -0.15 0.06 0.09 -0.01 31 32 33 A A A Frequencies -- 1146.1859 1168.0659 1182.6692 Red. masses -- 1.4810 9.6171 1.0942 Frc consts -- 1.1463 7.7309 0.9017 IR Inten -- 31.9766 180.9246 7.8205 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.03 0.00 -0.12 0.32 0.03 0.01 -0.01 0.00 2 8 0.00 -0.01 -0.01 0.12 -0.15 -0.13 -0.01 0.01 0.01 3 8 0.01 -0.04 0.01 0.10 -0.49 0.07 0.00 0.02 0.00 4 6 0.00 -0.02 0.03 -0.03 -0.02 0.00 0.01 -0.02 0.00 5 6 0.02 -0.04 -0.08 0.09 0.00 0.03 0.02 0.00 -0.03 6 6 0.00 0.09 0.04 -0.01 -0.04 -0.03 0.00 -0.03 -0.01 7 6 -0.06 0.00 0.06 0.01 0.00 -0.02 -0.04 0.00 0.04 8 6 0.05 -0.04 -0.03 -0.01 0.05 0.04 0.01 0.02 0.00 9 6 -0.02 0.01 0.01 0.00 -0.03 0.03 0.00 0.00 0.02 10 1 -0.28 0.01 0.47 0.31 -0.05 -0.52 0.28 -0.05 -0.56 11 1 0.20 0.34 -0.24 -0.24 -0.10 -0.03 -0.07 -0.20 0.07 12 1 -0.07 -0.23 0.05 -0.02 0.24 -0.15 -0.09 -0.17 0.09 13 1 -0.14 0.44 0.20 -0.02 -0.03 0.00 -0.21 0.62 0.26 14 6 0.02 -0.04 -0.04 -0.01 0.01 0.02 0.00 0.01 0.00 15 1 -0.07 0.02 0.07 0.01 -0.01 0.00 0.03 0.00 -0.03 16 1 0.15 0.16 -0.08 -0.09 -0.07 0.02 0.00 -0.01 0.00 17 6 0.03 -0.03 -0.04 0.00 0.01 0.03 0.01 0.00 -0.01 18 1 -0.01 0.08 0.05 -0.03 0.00 -0.03 -0.01 0.04 0.03 19 1 -0.12 -0.18 0.02 0.00 0.10 -0.06 -0.03 -0.05 0.01 34 35 36 A A A Frequencies -- 1243.9585 1305.8671 1328.8562 Red. masses -- 1.3948 1.3362 1.2509 Frc consts -- 1.2717 1.3426 1.3014 IR Inten -- 0.6709 15.7636 19.1438 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.02 -0.01 -0.02 0.01 0.05 0.01 -0.04 -0.01 5 6 0.01 -0.02 -0.04 -0.02 -0.09 0.00 0.01 -0.01 -0.04 6 6 0.01 0.11 0.06 -0.02 0.04 0.04 0.02 0.08 0.02 7 6 -0.08 0.00 0.08 -0.03 0.02 0.04 0.06 0.03 -0.05 8 6 0.03 -0.01 -0.02 0.05 0.05 -0.05 -0.02 0.03 0.02 9 6 0.01 -0.02 -0.01 -0.02 0.04 0.02 -0.02 -0.01 0.03 10 1 -0.02 -0.02 0.02 0.19 -0.01 -0.40 -0.02 -0.03 0.02 11 1 -0.25 -0.55 0.21 0.07 0.14 -0.10 -0.06 -0.16 0.04 12 1 0.30 0.56 -0.27 -0.05 -0.17 0.06 -0.09 -0.11 0.08 13 1 0.02 -0.04 -0.02 0.13 -0.39 -0.15 -0.02 -0.01 0.03 14 6 0.01 -0.03 -0.03 0.00 -0.01 0.00 0.02 0.00 -0.02 15 1 -0.07 0.02 0.08 0.19 -0.07 -0.23 -0.32 0.12 0.40 16 1 0.11 0.11 -0.05 0.24 0.30 -0.09 -0.25 -0.34 0.09 17 6 0.02 -0.02 -0.03 0.01 0.00 -0.01 0.00 0.03 0.02 18 1 -0.01 0.08 0.06 0.06 -0.26 -0.19 0.10 -0.41 -0.31 19 1 -0.08 -0.13 0.02 -0.24 -0.31 0.09 -0.25 -0.32 0.11 37 38 39 A A A Frequencies -- 1344.5236 1371.1383 1433.9772 Red. masses -- 1.3759 2.4256 4.2646 Frc consts -- 1.4654 2.6868 5.1668 IR Inten -- 4.7661 26.3435 10.1499 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 2 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 0.00 -0.05 0.01 -0.05 -0.02 0.04 -0.21 -0.04 5 6 0.02 0.08 0.01 0.01 -0.03 -0.06 0.12 0.23 -0.12 6 6 -0.03 -0.06 0.00 -0.02 0.19 0.12 0.00 -0.12 -0.05 7 6 0.05 0.03 -0.04 0.15 -0.03 -0.17 -0.09 0.00 0.09 8 6 -0.05 -0.03 0.04 -0.04 0.04 0.04 0.11 0.25 -0.11 9 6 0.01 -0.04 -0.01 -0.02 0.00 0.04 -0.11 -0.02 0.19 10 1 -0.13 0.02 0.27 0.00 -0.04 -0.03 -0.19 -0.15 0.34 11 1 -0.08 -0.13 0.09 -0.17 -0.35 0.10 -0.09 -0.31 0.10 12 1 0.05 0.13 -0.04 -0.22 -0.33 0.18 -0.17 -0.31 0.20 13 1 -0.09 0.26 0.11 -0.03 0.00 0.04 0.05 -0.47 -0.03 14 6 -0.04 -0.01 0.04 -0.05 -0.06 0.02 -0.02 0.00 0.02 15 1 0.29 -0.12 -0.36 0.08 -0.07 -0.12 0.06 -0.04 -0.10 16 1 0.23 0.33 -0.07 0.26 0.36 -0.07 0.00 0.01 0.00 17 6 0.01 0.05 0.02 -0.04 -0.07 0.01 -0.01 -0.03 -0.01 18 1 0.10 -0.34 -0.27 -0.07 0.15 0.14 -0.04 0.07 0.08 19 1 -0.24 -0.27 0.11 0.31 0.36 -0.13 0.01 0.01 -0.01 40 41 42 A A A Frequencies -- 1491.2228 1600.3794 1761.1599 Red. masses -- 9.7055 8.6316 9.9171 Frc consts -- 12.7161 13.0253 18.1230 IR Inten -- 233.3512 50.8342 3.2530 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 8 -0.09 0.07 0.02 0.01 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.26 0.06 0.51 0.13 0.21 -0.28 -0.01 0.00 0.02 5 6 0.21 0.11 -0.22 -0.16 -0.22 0.26 0.01 -0.01 -0.01 6 6 -0.03 -0.01 0.01 -0.01 0.03 0.02 0.17 0.01 -0.17 7 6 0.02 -0.02 -0.07 -0.02 0.01 0.03 0.15 0.63 0.15 8 6 0.00 0.22 0.10 0.05 0.43 -0.05 -0.04 -0.05 0.03 9 6 0.18 -0.41 -0.25 0.02 -0.46 0.01 0.00 -0.02 -0.01 10 1 -0.07 0.00 -0.07 -0.13 0.15 0.28 0.01 -0.01 0.00 11 1 0.09 0.15 -0.24 0.01 0.16 0.07 0.04 0.02 -0.04 12 1 -0.07 0.28 -0.12 -0.13 0.02 0.12 0.06 0.12 -0.03 13 1 -0.06 -0.01 -0.09 -0.18 0.20 0.21 0.00 0.00 0.03 14 6 -0.02 -0.02 0.02 0.04 0.02 -0.03 -0.12 -0.05 0.10 15 1 0.02 -0.03 -0.03 0.01 0.04 0.03 -0.03 -0.08 -0.01 16 1 0.00 0.02 -0.01 0.00 -0.02 -0.02 -0.06 0.02 0.07 17 6 -0.01 0.01 0.02 -0.02 -0.06 -0.01 -0.13 -0.49 -0.11 18 1 0.01 -0.07 -0.01 -0.05 0.00 0.04 -0.19 -0.14 0.14 19 1 0.01 0.05 -0.01 0.03 0.00 -0.03 0.11 -0.15 -0.19 43 44 45 A A A Frequencies -- 1767.6323 2723.0422 2728.1404 Red. masses -- 9.8020 1.0945 1.0950 Frc consts -- 18.0446 4.7818 4.8015 IR Inten -- 3.6729 37.0310 40.8671 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 -0.06 0.03 0.00 0.01 0.01 0.00 0.00 0.00 6 6 0.48 0.24 -0.38 0.00 -0.01 0.00 0.00 0.00 0.00 7 6 -0.10 -0.20 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.01 0.04 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 9 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 -0.02 0.01 0.00 0.02 0.00 0.00 0.00 0.00 11 1 0.07 0.09 -0.03 0.04 -0.08 -0.13 0.00 0.00 0.00 12 1 -0.04 -0.01 0.03 0.01 -0.01 -0.01 0.06 -0.07 -0.08 13 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.02 0.03 14 6 -0.39 -0.18 0.31 0.00 -0.08 -0.04 0.00 0.01 0.00 15 1 -0.09 -0.27 -0.03 0.31 0.65 0.02 -0.03 -0.07 0.00 16 1 -0.11 0.17 0.20 -0.30 0.32 0.48 0.03 -0.04 -0.05 17 6 0.05 0.17 0.03 0.01 0.00 -0.01 0.06 0.00 -0.06 18 1 0.07 0.05 -0.05 -0.05 -0.04 0.04 -0.50 -0.40 0.33 19 1 -0.07 0.02 0.08 -0.03 0.04 0.05 -0.26 0.40 0.47 46 47 48 A A A Frequencies -- 2736.1220 2743.3501 2753.0309 Red. masses -- 1.0731 1.0700 1.0734 Frc consts -- 4.7334 4.7445 4.7933 IR Inten -- 96.2013 23.7606 127.2243 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 5 6 0.02 -0.03 -0.06 0.00 0.00 0.01 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 -0.01 0.02 -0.03 -0.02 -0.03 0.03 0.04 9 6 0.00 0.00 0.00 -0.03 -0.03 0.04 -0.02 -0.01 0.03 10 1 -0.01 -0.14 0.00 -0.01 -0.10 0.00 -0.01 -0.23 0.01 11 1 -0.26 0.49 0.80 0.03 -0.05 -0.09 -0.01 0.02 0.03 12 1 -0.05 0.06 0.07 -0.28 0.30 0.36 0.41 -0.45 -0.53 13 1 0.02 0.02 -0.02 0.39 0.37 -0.61 0.25 0.25 -0.40 14 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.06 0.12 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 16 1 -0.04 0.04 0.06 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.00 18 1 -0.01 -0.01 0.01 -0.05 -0.04 0.03 0.07 0.05 -0.05 19 1 -0.01 0.01 0.02 -0.02 0.04 0.04 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2771.0405 2779.5121 2788.2652 Red. masses -- 1.0745 1.0551 1.0544 Frc consts -- 4.8613 4.8026 4.8297 IR Inten -- 213.3744 220.5292 122.7446 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.07 0.00 0.00 0.01 0.00 0.00 0.01 0.00 5 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.05 0.94 -0.03 -0.01 -0.13 0.00 0.00 -0.08 0.00 11 1 -0.04 0.07 0.11 0.01 -0.02 -0.04 0.01 -0.02 -0.03 12 1 0.05 -0.06 -0.07 0.00 0.00 0.00 -0.03 0.04 0.05 13 1 0.10 0.10 -0.16 -0.01 -0.01 0.01 -0.02 -0.02 0.04 14 6 -0.01 0.00 0.01 -0.04 -0.02 0.04 -0.02 -0.01 0.02 15 1 0.04 0.11 0.01 0.23 0.54 0.04 0.12 0.28 0.02 16 1 0.05 -0.07 -0.09 0.28 -0.35 -0.47 0.14 -0.18 -0.24 17 6 0.00 0.00 0.00 0.01 0.03 0.01 -0.01 -0.05 -0.01 18 1 0.02 0.02 -0.01 -0.22 -0.16 0.16 0.43 0.30 -0.30 19 1 -0.01 0.01 0.01 0.15 -0.18 -0.24 -0.28 0.35 0.47 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1393.081881638.244651927.24865 X 0.99026 0.11581 -0.07724 Y -0.11429 0.99316 0.02379 Z 0.07947 -0.01473 0.99673 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06217 0.05287 0.04494 Rotational constants (GHZ): 1.29550 1.10163 0.93643 1 imaginary frequencies ignored. Zero-point vibrational energy 344635.7 (Joules/Mol) 82.36990 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.81 140.43 211.03 260.76 319.64 (Kelvin) 363.76 426.70 471.73 481.97 577.62 615.01 655.09 706.40 791.46 858.69 868.63 1037.29 1121.25 1184.99 1209.64 1231.77 1319.08 1362.74 1366.69 1410.75 1423.49 1479.87 1495.77 1638.22 1649.10 1680.58 1701.60 1789.78 1878.85 1911.93 1934.47 1972.76 2063.17 2145.53 2302.59 2533.91 2543.23 3917.85 3925.18 3936.66 3947.06 3960.99 3986.90 3999.09 4011.69 Zero-point correction= 0.131265 (Hartree/Particle) Thermal correction to Energy= 0.141519 Thermal correction to Enthalpy= 0.142463 Thermal correction to Gibbs Free Energy= 0.095519 Sum of electronic and zero-point Energies= 0.140800 Sum of electronic and thermal Energies= 0.151054 Sum of electronic and thermal Enthalpies= 0.151998 Sum of electronic and thermal Free Energies= 0.105054 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.804 38.811 98.802 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.865 Vibrational 87.027 32.850 27.672 Vibration 1 0.596 1.976 4.688 Vibration 2 0.603 1.951 3.502 Vibration 3 0.617 1.906 2.715 Vibration 4 0.630 1.865 2.316 Vibration 5 0.648 1.807 1.941 Vibration 6 0.664 1.758 1.711 Vibration 7 0.690 1.680 1.436 Vibration 8 0.711 1.620 1.271 Vibration 9 0.716 1.606 1.236 Vibration 10 0.767 1.467 0.957 Vibration 11 0.789 1.410 0.867 Vibration 12 0.814 1.349 0.780 Vibration 13 0.847 1.270 0.681 Vibration 14 0.905 1.139 0.544 Vibration 15 0.955 1.039 0.455 Vibration 16 0.962 1.024 0.443 Q Log10(Q) Ln(Q) Total Bot 0.116011D-43 -43.935503 -101.165233 Total V=0 0.276682D+17 16.441980 37.859059 Vib (Bot) 0.180505D-57 -57.743510 -132.959345 Vib (Bot) 1 0.387117D+01 0.587842 1.353557 Vib (Bot) 2 0.210364D+01 0.322972 0.743671 Vib (Bot) 3 0.138376D+01 0.141062 0.324807 Vib (Bot) 4 0.110772D+01 0.044432 0.102308 Vib (Bot) 5 0.889539D+00 -0.050835 -0.117052 Vib (Bot) 6 0.770927D+00 -0.112987 -0.260162 Vib (Bot) 7 0.642487D+00 -0.192136 -0.442409 Vib (Bot) 8 0.570620D+00 -0.243653 -0.561032 Vib (Bot) 9 0.556048D+00 -0.254888 -0.586900 Vib (Bot) 10 0.443490D+00 -0.353116 -0.813080 Vib (Bot) 11 0.408430D+00 -0.388882 -0.895434 Vib (Bot) 12 0.375007D+00 -0.425961 -0.980811 Vib (Bot) 13 0.337425D+00 -0.471823 -1.086413 Vib (Bot) 14 0.285260D+00 -0.544759 -1.254354 Vib (Bot) 15 0.251012D+00 -0.600305 -1.382254 Vib (Bot) 16 0.246379D+00 -0.608396 -1.400883 Vib (V=0) 0.430500D+03 2.633973 6.064948 Vib (V=0) 1 0.440333D+01 0.643781 1.482361 Vib (V=0) 2 0.266225D+01 0.425249 0.979171 Vib (V=0) 3 0.197133D+01 0.294759 0.678707 Vib (V=0) 4 0.171534D+01 0.234350 0.539612 Vib (V=0) 5 0.152043D+01 0.181967 0.418994 Vib (V=0) 6 0.141887D+01 0.151944 0.349863 Vib (V=0) 7 0.131412D+01 0.118635 0.273166 Vib (V=0) 8 0.125869D+01 0.099918 0.230070 Vib (V=0) 9 0.124779D+01 0.096141 0.221374 Vib (V=0) 10 0.116834D+01 0.067571 0.155587 Vib (V=0) 11 0.114561D+01 0.059038 0.135939 Vib (V=0) 12 0.112500D+01 0.051154 0.117787 Vib (V=0) 13 0.110320D+01 0.042656 0.098219 Vib (V=0) 14 0.107565D+01 0.031671 0.072925 Vib (V=0) 15 0.105947D+01 0.025089 0.057769 Vib (V=0) 16 0.105741D+01 0.024242 0.055820 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.750746D+06 5.875493 13.528823 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000005085 -0.000000819 -0.000003748 2 8 -0.000006985 0.000005297 -0.000000230 3 8 -0.000001180 0.000000255 -0.000001245 4 6 0.000005846 0.000002233 -0.000002156 5 6 0.000002649 -0.000003010 0.000005485 6 6 -0.000002265 -0.000000888 -0.000000558 7 6 -0.000001538 -0.000001946 0.000000548 8 6 0.000002361 -0.000005723 0.000001949 9 6 0.000000190 0.000004403 0.000002568 10 1 -0.000000970 -0.000000015 -0.000000752 11 1 -0.000001744 0.000000087 0.000000122 12 1 -0.000000410 -0.000000078 -0.000000809 13 1 -0.000000673 -0.000000135 -0.000000390 14 6 0.000000003 -0.000000149 -0.000000564 15 1 0.000000114 -0.000000046 0.000000117 16 1 0.000000007 0.000000013 -0.000000022 17 6 -0.000000525 0.000000501 -0.000000399 18 1 0.000000072 -0.000000008 0.000000089 19 1 -0.000000036 0.000000029 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006985 RMS 0.000002288 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008350 RMS 0.000002155 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 --- -0.07494 0.00215 0.01082 0.01161 0.01249 Eigenvalues --- 0.01688 0.01837 0.01926 0.01959 0.02071 Eigenvalues --- 0.02529 0.02975 0.04213 0.04429 0.04712 Eigenvalues --- 0.05446 0.07219 0.07904 0.08495 0.08532 Eigenvalues --- 0.08610 0.10138 0.10339 0.10663 0.10776 Eigenvalues --- 0.10853 0.13987 0.14736 0.15125 0.16088 Eigenvalues --- 0.18492 0.22374 0.25906 0.26451 0.26828 Eigenvalues --- 0.26896 0.27043 0.27599 0.27924 0.28068 Eigenvalues --- 0.28525 0.36633 0.37091 0.39171 0.44803 Eigenvalues --- 0.50192 0.53859 0.62495 0.75610 0.76644 Eigenvalues --- 0.81660 Eigenvectors required to have negative eigenvalues: R3 R1 D29 D37 R5 1 -0.76463 0.23248 0.18915 -0.18351 -0.16936 D38 R4 R13 D6 D31 1 -0.16462 0.16224 0.15556 0.15019 0.14115 Angle between quadratic step and forces= 80.93 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003530 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 2.78078 -0.00001 0.00000 0.00001 0.00001 2.78079 R2 2.69534 0.00000 0.00000 0.00000 0.00000 2.69534 R3 3.62433 0.00001 0.00000 -0.00009 -0.00009 3.62425 R4 2.63214 0.00000 0.00000 0.00001 0.00001 2.63214 R5 2.66455 0.00000 0.00000 -0.00001 -0.00001 2.66454 R6 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R7 2.81132 0.00000 0.00000 0.00000 0.00000 2.81132 R8 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R9 2.80997 0.00000 0.00000 0.00000 0.00000 2.80997 R10 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 R11 2.79568 0.00000 0.00000 0.00000 0.00000 2.79568 R12 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R13 2.62152 -0.00001 0.00000 0.00001 0.00001 2.62153 R14 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R15 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R16 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R17 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R18 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R19 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 A1 2.28109 0.00000 0.00000 -0.00001 -0.00001 2.28108 A2 2.09583 0.00001 0.00000 0.00000 0.00000 2.09583 A3 2.05872 0.00000 0.00000 0.00000 0.00000 2.05872 A4 2.11118 0.00000 0.00000 -0.00001 -0.00001 2.11117 A5 2.10175 0.00000 0.00000 0.00000 0.00000 2.10176 A6 1.67334 0.00001 0.00000 0.00005 0.00005 1.67340 A7 1.63236 -0.00001 0.00000 -0.00001 -0.00001 1.63235 A8 1.66843 0.00000 0.00000 -0.00003 -0.00003 1.66841 A9 2.08648 0.00000 0.00000 -0.00001 -0.00001 2.08647 A10 2.11135 0.00000 0.00000 0.00000 0.00000 2.11134 A11 2.04578 0.00000 0.00000 0.00001 0.00001 2.04579 A12 2.01008 0.00000 0.00000 -0.00001 -0.00001 2.01007 A13 2.10674 0.00000 0.00000 0.00000 0.00000 2.10675 A14 2.16629 0.00000 0.00000 0.00001 0.00001 2.16630 A15 2.01144 0.00000 0.00000 0.00000 0.00000 2.01144 A16 2.15277 0.00000 0.00000 0.00000 0.00000 2.15277 A17 2.11886 0.00000 0.00000 0.00000 0.00000 2.11887 A18 2.08799 0.00000 0.00000 -0.00001 -0.00001 2.08798 A19 2.02899 0.00000 0.00000 0.00000 0.00000 2.02899 A20 2.10213 0.00000 0.00000 0.00000 0.00000 2.10212 A21 2.08931 0.00000 0.00000 -0.00001 -0.00001 2.08930 A22 2.08356 0.00000 0.00000 0.00001 0.00001 2.08356 A23 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A24 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A25 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A26 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A27 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A28 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A29 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 D1 1.84491 0.00000 0.00000 0.00004 0.00004 1.84495 D2 1.12036 0.00000 0.00000 0.00001 0.00001 1.12037 D3 -0.97752 0.00000 0.00000 0.00002 0.00002 -0.97750 D4 -3.03357 0.00000 0.00000 0.00001 0.00001 -3.03355 D5 -1.16884 0.00000 0.00000 0.00004 0.00004 -1.16880 D6 0.53175 0.00000 0.00000 0.00006 0.00006 0.53181 D7 -2.91661 0.00000 0.00000 0.00004 0.00004 -2.91657 D8 1.81080 0.00000 0.00000 0.00000 0.00000 1.81080 D9 -2.77179 0.00000 0.00000 0.00002 0.00002 -2.77177 D10 0.06303 0.00000 0.00000 0.00000 0.00000 0.06303 D11 -0.02232 0.00000 0.00000 -0.00001 -0.00001 -0.02233 D12 2.99134 0.00000 0.00000 -0.00003 -0.00003 2.99131 D13 -3.00287 0.00000 0.00000 0.00003 0.00003 -3.00284 D14 0.01079 0.00000 0.00000 0.00001 0.00001 0.01080 D15 1.21233 0.00001 0.00000 0.00001 0.00001 1.21234 D16 -1.94143 0.00001 0.00000 0.00001 0.00001 -1.94142 D17 -0.51190 0.00000 0.00000 -0.00005 -0.00005 -0.51195 D18 2.61753 0.00000 0.00000 -0.00005 -0.00005 2.61748 D19 2.92513 0.00000 0.00000 -0.00003 -0.00003 2.92510 D20 -0.22863 0.00000 0.00000 -0.00002 -0.00002 -0.22865 D21 0.01294 0.00000 0.00000 0.00000 0.00000 0.01294 D22 3.13846 0.00000 0.00000 0.00002 0.00002 3.13848 D23 -3.11602 0.00000 0.00000 0.00000 0.00000 -3.11602 D24 0.00950 0.00000 0.00000 0.00002 0.00002 0.00952 D25 -3.12218 0.00000 0.00000 0.00000 0.00000 -3.12218 D26 0.02153 0.00000 0.00000 0.00000 0.00000 0.02153 D27 0.00611 0.00000 0.00000 0.00001 0.00001 0.00612 D28 -3.13336 0.00000 0.00000 0.00000 0.00000 -3.13336 D29 0.47620 0.00000 0.00000 0.00005 0.00005 0.47625 D30 -3.04037 0.00000 0.00000 0.00002 0.00002 -3.04035 D31 -2.64966 0.00000 0.00000 0.00003 0.00003 -2.64963 D32 0.11695 0.00000 0.00000 0.00000 0.00000 0.11695 D33 0.00751 0.00000 0.00000 -0.00001 -0.00001 0.00750 D34 3.13876 0.00000 0.00000 -0.00001 -0.00001 3.13875 D35 3.13207 0.00000 0.00000 0.00001 0.00001 3.13208 D36 -0.01987 0.00000 0.00000 0.00001 0.00001 -0.01985 D37 -0.49152 0.00000 0.00000 -0.00004 -0.00004 -0.49156 D38 2.77947 0.00000 0.00000 -0.00002 -0.00002 2.77944 D39 3.04096 0.00000 0.00000 -0.00001 -0.00001 3.04095 D40 0.02876 0.00000 0.00000 0.00001 0.00001 0.02877 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000113 0.001800 YES RMS Displacement 0.000035 0.001200 YES Predicted change in Energy=-3.025968D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4715 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4263 -DE/DX = 0.0 ! ! R3 R(2,5) 1.9179 -DE/DX = 0.0 ! ! R4 R(4,5) 1.3929 -DE/DX = 0.0 ! ! R5 R(4,9) 1.41 -DE/DX = 0.0 ! ! R6 R(4,10) 1.0844 -DE/DX = 0.0 ! ! R7 R(5,6) 1.4877 -DE/DX = 0.0 ! ! R8 R(5,11) 1.0917 -DE/DX = 0.0 ! ! R9 R(6,7) 1.487 -DE/DX = 0.0 ! ! R10 R(6,14) 1.34 -DE/DX = 0.0 ! ! R11 R(7,8) 1.4794 -DE/DX = 0.0 ! ! R12 R(7,17) 1.3414 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3872 -DE/DX = 0.0 ! ! R14 R(8,12) 1.0904 -DE/DX = 0.0 ! ! R15 R(9,13) 1.0904 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0816 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0806 -DE/DX = 0.0 ! ! R18 R(17,18) 1.0796 -DE/DX = 0.0 ! ! R19 R(17,19) 1.08 -DE/DX = 0.0 ! ! A1 A(2,1,3) 130.6968 -DE/DX = 0.0 ! ! A2 A(1,2,5) 120.0823 -DE/DX = 0.0 ! ! A3 A(5,4,9) 117.9562 -DE/DX = 0.0 ! ! A4 A(5,4,10) 120.9615 -DE/DX = 0.0 ! ! A5 A(9,4,10) 120.4215 -DE/DX = 0.0 ! ! A6 A(2,5,4) 95.8754 -DE/DX = 0.0 ! ! A7 A(2,5,6) 93.5275 -DE/DX = 0.0 ! ! A8 A(2,5,11) 95.5942 -DE/DX = 0.0 ! ! A9 A(4,5,6) 119.5466 -DE/DX = 0.0 ! ! A10 A(4,5,11) 120.9713 -DE/DX = 0.0 ! ! A11 A(6,5,11) 117.2148 -DE/DX = 0.0 ! ! A12 A(5,6,7) 115.1691 -DE/DX = 0.0 ! ! A13 A(5,6,14) 120.7075 -DE/DX = 0.0 ! ! A14 A(7,6,14) 124.1194 -DE/DX = 0.0 ! ! A15 A(6,7,8) 115.247 -DE/DX = 0.0 ! ! A16 A(6,7,17) 123.3446 -DE/DX = 0.0 ! ! A17 A(8,7,17) 121.4019 -DE/DX = 0.0 ! ! A18 A(7,8,9) 119.633 -DE/DX = 0.0 ! ! A19 A(7,8,12) 116.2525 -DE/DX = 0.0 ! ! A20 A(9,8,12) 120.443 -DE/DX = 0.0 ! ! A21 A(4,9,8) 119.7085 -DE/DX = 0.0 ! ! A22 A(4,9,13) 119.3789 -DE/DX = 0.0 ! ! A23 A(8,9,13) 120.5004 -DE/DX = 0.0 ! ! A24 A(6,14,15) 123.4154 -DE/DX = 0.0 ! ! A25 A(6,14,16) 123.5075 -DE/DX = 0.0 ! ! A26 A(15,14,16) 113.0771 -DE/DX = 0.0 ! ! A27 A(7,17,18) 123.6917 -DE/DX = 0.0 ! ! A28 A(7,17,19) 123.2968 -DE/DX = 0.0 ! ! A29 A(18,17,19) 113.0091 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 105.7054 -DE/DX = 0.0 ! ! D2 D(1,2,5,4) 64.192 -DE/DX = 0.0 ! ! D3 D(1,2,5,6) -56.0079 -DE/DX = 0.0 ! ! D4 D(1,2,5,11) -173.8105 -DE/DX = 0.0 ! ! D5 D(9,4,5,2) -66.9693 -DE/DX = 0.0 ! ! D6 D(9,4,5,6) 30.4673 -DE/DX = 0.0 ! ! D7 D(9,4,5,11) -167.1093 -DE/DX = 0.0 ! ! D8 D(10,4,5,2) 103.7513 -DE/DX = 0.0 ! ! D9 D(10,4,5,6) -158.812 -DE/DX = 0.0 ! ! D10 D(10,4,5,11) 3.6114 -DE/DX = 0.0 ! ! D11 D(5,4,9,8) -1.2788 -DE/DX = 0.0 ! ! D12 D(5,4,9,13) 171.3913 -DE/DX = 0.0 ! ! D13 D(10,4,9,8) -172.0517 -DE/DX = 0.0 ! ! D14 D(10,4,9,13) 0.6184 -DE/DX = 0.0 ! ! D15 D(2,5,6,7) 69.4614 -DE/DX = 0.0 ! ! D16 D(2,5,6,14) -111.2357 -DE/DX = 0.0 ! ! D17 D(4,5,6,7) -29.3297 -DE/DX = 0.0 ! ! D18 D(4,5,6,14) 149.9732 -DE/DX = 0.0 ! ! D19 D(11,5,6,7) 167.5975 -DE/DX = 0.0 ! ! D20 D(11,5,6,14) -13.0995 -DE/DX = 0.0 ! ! D21 D(5,6,7,8) 0.7415 -DE/DX = 0.0 ! ! D22 D(5,6,7,17) 179.8206 -DE/DX = 0.0 ! ! D23 D(14,6,7,8) -178.5346 -DE/DX = 0.0 ! ! D24 D(14,6,7,17) 0.5445 -DE/DX = 0.0 ! ! D25 D(5,6,14,15) -178.8877 -DE/DX = 0.0 ! ! D26 D(5,6,14,16) 1.2335 -DE/DX = 0.0 ! ! D27 D(7,6,14,15) 0.3503 -DE/DX = 0.0 ! ! D28 D(7,6,14,16) -179.5285 -DE/DX = 0.0 ! ! D29 D(6,7,8,9) 27.2845 -DE/DX = 0.0 ! ! D30 D(6,7,8,12) -174.2004 -DE/DX = 0.0 ! ! D31 D(17,7,8,9) -151.8142 -DE/DX = 0.0 ! ! D32 D(17,7,8,12) 6.7009 -DE/DX = 0.0 ! ! D33 D(6,7,17,18) 0.4304 -DE/DX = 0.0 ! ! D34 D(6,7,17,19) 179.8376 -DE/DX = 0.0 ! ! D35 D(8,7,17,18) 179.4545 -DE/DX = 0.0 ! ! D36 D(8,7,17,19) -1.1383 -DE/DX = 0.0 ! ! D37 D(7,8,9,4) -28.1618 -DE/DX = 0.0 ! ! D38 D(7,8,9,13) 159.2517 -DE/DX = 0.0 ! ! D39 D(12,8,9,4) 174.2342 -DE/DX = 0.0 ! ! D40 D(12,8,9,13) 1.6477 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-145|Freq|RPM6|ZDO|C8H8O2S1|SJP115|13-Mar-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|S,-1.6271369696,0.0036652907,-0.4306038602|O,- 0.7390379631,-0.8614065333,-1.2232726729|O,-1.9936383375,1.3707913624, -0.6066913425|C,0.5482843459,-2.0319683969,0.5481604477|C,1.0011575113 ,-1.3186849393,-0.5591825824|C,1.413864161,0.1015353105,-0.3983635753| C,0.7182435952,0.8432670852,0.686548054|C,-0.2688867308,0.0555062948,1 .4570418138|C,-0.1132859917,-1.3184632188,1.5686418488|H,0.5648033238, -3.1162346784,0.5582522376|H,1.3283201166,-1.8342696678,-1.46415586|H, -0.8586421857,0.6061432079,2.1905632358|H,-0.600604314,-1.8669161195,2 .3753278487|C,2.3592759508,0.632714417,-1.1855115432|H,2.7048133464,1. 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 13 21:31:14 2018.