Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4180. 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 06-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_endo.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.82222 1.13324 0.01483 C -2.96725 1.47914 -0.66362 C -3.17341 2.8254 -1.17568 C -2.22794 3.80691 -0.97476 H -3.78757 -0.5438 -0.63883 H -1.62635 0.11143 0.30709 C -3.94671 0.46041 -1.02941 C -4.31489 3.06595 -2.04582 H -1.53504 3.80578 -0.13869 C -5.2019 2.08457 -2.34179 C -5.01056 0.75031 -1.81725 H -4.43504 4.07483 -2.4412 H -6.06599 2.26474 -2.97695 H -5.74626 -0.00923 -2.08183 O -0.68859 2.9829 -1.9295 O -0.65088 0.5026 -2.77673 S -0.38443 1.55859 -1.85916 H -1.22455 1.84554 0.56664 H -2.25179 4.74361 -1.52034 Add virtual bond connecting atoms O15 and C4 Dist= 3.76D+00. Add virtual bond connecting atoms O15 and H9 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3752 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0807 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.0812 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.455 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.4598 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3776 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.4553 calculate D2E/DX2 analytically ! ! R8 R(4,9) 1.0859 calculate D2E/DX2 analytically ! ! R9 R(4,15) 1.99 calculate D2E/DX2 analytically ! ! R10 R(4,19) 1.0843 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.0892 calculate D2E/DX2 analytically ! ! R12 R(7,11) 1.3552 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.3555 calculate D2E/DX2 analytically ! ! R14 R(8,12) 1.0902 calculate D2E/DX2 analytically ! ! R15 R(9,15) 2.1449 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.4464 calculate D2E/DX2 analytically ! ! R17 R(10,13) 1.0874 calculate D2E/DX2 analytically ! ! R18 R(11,14) 1.09 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4581 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4241 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.4789 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 123.1165 calculate D2E/DX2 analytically ! ! A3 A(6,1,18) 112.6241 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6237 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 120.4488 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 117.5451 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.708 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 118.3254 calculate D2E/DX2 analytically ! ! A9 A(4,3,8) 120.5152 calculate D2E/DX2 analytically ! ! A10 A(3,4,9) 123.3339 calculate D2E/DX2 analytically ! ! A11 A(3,4,15) 99.5503 calculate D2E/DX2 analytically ! ! A12 A(3,4,19) 121.8058 calculate D2E/DX2 analytically ! ! A13 A(9,4,19) 113.7257 calculate D2E/DX2 analytically ! ! A14 A(15,4,19) 97.6618 calculate D2E/DX2 analytically ! ! A15 A(2,7,5) 117.0991 calculate D2E/DX2 analytically ! ! A16 A(2,7,11) 121.5413 calculate D2E/DX2 analytically ! ! A17 A(5,7,11) 121.3593 calculate D2E/DX2 analytically ! ! A18 A(3,8,10) 121.6094 calculate D2E/DX2 analytically ! ! A19 A(3,8,12) 117.1442 calculate D2E/DX2 analytically ! ! A20 A(10,8,12) 121.242 calculate D2E/DX2 analytically ! ! A21 A(8,10,11) 120.1394 calculate D2E/DX2 analytically ! ! A22 A(8,10,13) 121.8392 calculate D2E/DX2 analytically ! ! A23 A(11,10,13) 118.0201 calculate D2E/DX2 analytically ! ! A24 A(7,11,10) 120.7985 calculate D2E/DX2 analytically ! ! A25 A(7,11,14) 121.4594 calculate D2E/DX2 analytically ! ! A26 A(10,11,14) 117.7413 calculate D2E/DX2 analytically ! ! A27 A(4,15,17) 122.8663 calculate D2E/DX2 analytically ! ! A28 A(9,15,17) 114.6318 calculate D2E/DX2 analytically ! ! A29 A(15,17,16) 130.8596 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -173.7584 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) -1.0324 calculate D2E/DX2 analytically ! ! D3 D(18,1,2,3) 26.5321 calculate D2E/DX2 analytically ! ! D4 D(18,1,2,7) -160.742 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) -1.0642 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,8) 171.2651 calculate D2E/DX2 analytically ! ! D7 D(7,2,3,4) -173.9927 calculate D2E/DX2 analytically ! ! D8 D(7,2,3,8) -1.6634 calculate D2E/DX2 analytically ! ! D9 D(1,2,7,5) 7.2276 calculate D2E/DX2 analytically ! ! D10 D(1,2,7,11) -172.9652 calculate D2E/DX2 analytically ! ! D11 D(3,2,7,5) -179.7568 calculate D2E/DX2 analytically ! ! D12 D(3,2,7,11) 0.0504 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,9) -26.4839 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,15) 61.1892 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,19) 166.4628 calculate D2E/DX2 analytically ! ! D16 D(8,3,4,9) 161.355 calculate D2E/DX2 analytically ! ! D17 D(8,3,4,15) -110.9718 calculate D2E/DX2 analytically ! ! D18 D(8,3,4,19) -5.6983 calculate D2E/DX2 analytically ! ! D19 D(2,3,8,10) 2.453 calculate D2E/DX2 analytically ! ! D20 D(2,3,8,12) -178.3107 calculate D2E/DX2 analytically ! ! D21 D(4,3,8,10) 174.7977 calculate D2E/DX2 analytically ! ! D22 D(4,3,8,12) -5.9661 calculate D2E/DX2 analytically ! ! D23 D(3,4,15,17) -39.8599 calculate D2E/DX2 analytically ! ! D24 D(19,4,15,17) -164.047 calculate D2E/DX2 analytically ! ! D25 D(2,7,11,10) 0.9082 calculate D2E/DX2 analytically ! ! D26 D(2,7,11,14) -179.4116 calculate D2E/DX2 analytically ! ! D27 D(5,7,11,10) -179.2928 calculate D2E/DX2 analytically ! ! D28 D(5,7,11,14) 0.3874 calculate D2E/DX2 analytically ! ! D29 D(3,8,10,11) -1.5419 calculate D2E/DX2 analytically ! ! D30 D(3,8,10,13) 178.8722 calculate D2E/DX2 analytically ! ! D31 D(12,8,10,11) 179.253 calculate D2E/DX2 analytically ! ! D32 D(12,8,10,13) -0.3329 calculate D2E/DX2 analytically ! ! D33 D(8,10,11,7) -0.1703 calculate D2E/DX2 analytically ! ! D34 D(8,10,11,14) -179.862 calculate D2E/DX2 analytically ! ! D35 D(13,10,11,7) 179.4312 calculate D2E/DX2 analytically ! ! D36 D(13,10,11,14) -0.2605 calculate D2E/DX2 analytically ! ! D37 D(4,15,17,16) 100.5591 calculate D2E/DX2 analytically ! ! D38 D(9,15,17,16) 133.8099 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.822222 1.133236 0.014835 2 6 0 -2.967254 1.479141 -0.663621 3 6 0 -3.173412 2.825399 -1.175679 4 6 0 -2.227935 3.806907 -0.974760 5 1 0 -3.787568 -0.543800 -0.638829 6 1 0 -1.626345 0.111434 0.307095 7 6 0 -3.946706 0.460412 -1.029414 8 6 0 -4.314888 3.065949 -2.045819 9 1 0 -1.535040 3.805782 -0.138686 10 6 0 -5.201901 2.084573 -2.341789 11 6 0 -5.010557 0.750310 -1.817251 12 1 0 -4.435043 4.074828 -2.441196 13 1 0 -6.065989 2.264744 -2.976945 14 1 0 -5.746258 -0.009226 -2.081826 15 8 0 -0.688589 2.982904 -1.929502 16 8 0 -0.650883 0.502602 -2.776732 17 16 0 -0.384434 1.558593 -1.859156 18 1 0 -1.224545 1.845544 0.566644 19 1 0 -2.251789 4.743614 -1.520344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375155 0.000000 3 C 2.471124 1.455031 0.000000 4 C 2.879656 2.462092 1.377553 0.000000 5 H 2.665016 2.183076 3.466540 4.634000 0.000000 6 H 1.080677 2.147312 3.457982 3.957472 2.448467 7 C 2.461012 1.459774 2.492497 3.762471 1.089185 8 C 3.767633 2.498909 1.455327 2.459992 3.909984 9 H 2.692312 2.782095 2.172733 1.085875 4.923707 10 C 4.228587 2.859448 2.454262 3.698605 3.436387 11 C 3.697114 2.457060 2.844769 4.218479 2.135205 12 H 4.638091 3.471566 2.180440 2.663370 4.999948 13 H 5.314190 3.945985 3.453389 4.595397 4.306496 14 H 4.593394 3.456791 3.933921 5.307265 2.490879 15 O 2.913218 3.009331 2.601423 1.990000 4.868999 16 O 3.092342 3.283967 3.784430 4.080763 3.937560 17 S 2.400001 2.847205 3.138525 3.039008 4.182174 18 H 1.081246 2.164449 2.791754 2.688803 3.705566 19 H 3.946661 3.450022 2.155860 1.084274 5.576059 6 7 8 9 10 6 H 0.000000 7 C 2.700392 0.000000 8 C 4.636122 2.820897 0.000000 9 H 3.722266 4.219127 3.451386 0.000000 10 C 4.867696 2.436338 1.355540 4.611084 0.000000 11 C 4.046468 1.355178 2.428659 4.922673 1.446378 12 H 5.581253 3.910960 1.090228 3.712675 2.135197 13 H 5.927234 3.397036 2.138990 5.564172 1.087443 14 H 4.763946 2.136941 3.392170 6.005367 2.178968 15 O 3.758602 4.217636 3.629114 2.144908 4.620278 16 O 3.257994 3.730596 4.530995 4.318798 4.837724 17 S 2.886045 3.818934 4.213720 3.055122 4.870070 18 H 1.798874 3.446179 4.226650 2.106284 4.933100 19 H 5.018745 4.632448 2.710546 1.817206 4.055667 11 12 13 14 15 11 C 0.000000 12 H 3.431172 0.000000 13 H 2.179986 2.494678 0.000000 14 H 1.090023 4.304408 2.464631 0.000000 15 O 4.865849 3.935740 5.525335 5.878440 0.000000 16 O 4.470875 5.214715 5.698123 5.167950 2.621282 17 S 4.696391 4.803919 5.833367 5.590778 1.458122 18 H 4.606124 4.931947 6.014344 5.558818 2.794921 19 H 4.862657 2.462081 4.776464 5.925881 2.389792 16 17 18 19 16 O 0.000000 17 S 1.424099 0.000000 18 H 3.648389 2.583144 0.000000 19 H 4.703998 3.707582 3.716121 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.626966 -0.716196 1.566215 2 6 0 -0.518066 -0.370291 0.887759 3 6 0 -0.724224 0.975967 0.375701 4 6 0 0.221253 1.957475 0.576620 5 1 0 -1.338380 -2.393232 0.912551 6 1 0 0.822843 -1.737998 1.858475 7 6 0 -1.497518 -1.389020 0.521966 8 6 0 -1.865700 1.216517 -0.494439 9 1 0 0.914148 1.956350 1.412694 10 6 0 -2.752713 0.235141 -0.790409 11 6 0 -2.561369 -1.099122 -0.265871 12 1 0 -1.985855 2.225396 -0.889816 13 1 0 -3.616801 0.415312 -1.425565 14 1 0 -3.297070 -1.858658 -0.530446 15 8 0 1.760599 1.133472 -0.378122 16 8 0 1.798305 -1.346830 -1.225352 17 16 0 2.064754 -0.290839 -0.307776 18 1 0 1.224643 -0.003888 2.118024 19 1 0 0.197399 2.894182 0.031036 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6557025 0.8076407 0.6948663 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.184794054466 -1.353414379449 2.959717479640 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -0.979002817390 -0.699748590168 1.677621446427 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.368584893681 1.844310346873 0.709972062274 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 0.418107762366 3.699091605248 1.089653947167 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 H5 Shell 5 S 6 bf 17 - 17 -2.529171746302 -4.522553012084 1.724471536713 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 H6 Shell 6 S 6 bf 18 - 18 1.554947876584 -3.284340333678 3.512008839237 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 C7 Shell 7 SP 6 bf 19 - 22 -2.829898921119 -2.624867342820 0.986372855100 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 23 - 26 -3.525661905967 2.298884039202 -0.934354234995 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 H9 Shell 9 S 6 bf 27 - 27 1.727489551142 3.696965620211 2.669604833993 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -5.201873613373 0.444352221037 -1.493656478546 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -4.840285939267 -2.077039450118 -0.502423312254 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -3.752721886655 4.205389057902 -1.681508484237 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -6.834763276869 0.784826121920 -2.693927370205 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -6.230559392243 -3.512354432383 -1.002397603862 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O15 Shell 15 SP 6 bf 39 - 42 3.327050074820 2.141951506738 -0.714546960397 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O16 Shell 16 SP 6 bf 43 - 46 3.398303933973 -2.545140002458 -2.315579631961 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom S17 Shell 17 SPD 6 bf 47 - 55 3.901819638096 -0.549606230254 -0.581612285853 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom H18 Shell 18 S 6 bf 56 - 56 2.314239944736 -0.007347374394 4.002485367301 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 0.373030293508 5.469211303490 0.058649604683 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2647135004 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) = -0.505861546668E-02 A.U. after 22 cycles NFock= 21 Conv=0.86D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=9.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.29D-04 Max=5.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.07D-05 Max=7.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.06D-05 Max=3.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.97D-06 Max=1.11D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.39D-06 Max=2.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.17D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.40D-07 Max=1.47D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=3.06D-08 Max=3.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.90D-09 Max=5.32D-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 -- -1.16878 -1.09742 -1.08384 -1.01313 -0.98654 Alpha occ. eigenvalues -- -0.90031 -0.84444 -0.77148 -0.75085 -0.71327 Alpha occ. eigenvalues -- -0.63104 -0.60881 -0.58863 -0.56882 -0.54619 Alpha occ. eigenvalues -- -0.53568 -0.52444 -0.51704 -0.50982 -0.49442 Alpha occ. eigenvalues -- -0.47783 -0.45369 -0.44448 -0.43184 -0.42736 Alpha occ. eigenvalues -- -0.39662 -0.37411 -0.34309 -0.30737 Alpha virt. eigenvalues -- -0.03012 -0.01441 0.01926 0.03304 0.04600 Alpha virt. eigenvalues -- 0.09469 0.10264 0.14456 0.14622 0.16333 Alpha virt. eigenvalues -- 0.17273 0.18412 0.18863 0.19558 0.20802 Alpha virt. eigenvalues -- 0.21002 0.21171 0.21605 0.21720 0.22564 Alpha virt. eigenvalues -- 0.22819 0.22964 0.23703 0.27845 0.28827 Alpha virt. eigenvalues -- 0.29378 0.30006 0.32998 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16878 -1.09742 -1.08384 -1.01313 -0.98654 1 1 C 1S 0.08417 -0.17075 -0.06679 -0.29448 -0.31580 2 1PX 0.00207 0.07036 0.05209 0.06544 0.09966 3 1PY 0.01598 -0.04195 0.00231 -0.05917 0.01972 4 1PZ -0.04010 0.04614 0.02397 0.04038 0.04553 5 2 C 1S 0.08508 -0.34297 -0.20937 -0.26143 -0.32386 6 1PX 0.03073 0.02317 0.05410 -0.15016 -0.03475 7 1PY 0.00688 -0.04019 -0.00039 -0.08146 0.18312 8 1PZ -0.00883 0.03847 0.03580 -0.06030 -0.05943 9 3 C 1S 0.06273 -0.35246 -0.19254 -0.28684 0.27422 10 1PX 0.02278 -0.00050 0.05438 -0.16824 -0.03346 11 1PY -0.01671 0.05008 0.04791 -0.04307 0.19514 12 1PZ 0.00353 0.00458 0.01627 -0.08463 -0.09172 13 4 C 1S 0.04193 -0.20625 -0.04368 -0.35481 0.30353 14 1PX 0.00175 0.04271 0.05668 0.05130 -0.08481 15 1PY -0.03007 0.08143 0.01724 0.08180 -0.01995 16 1PZ -0.00342 0.01310 0.00076 -0.01340 -0.04195 17 5 H 1S 0.01095 -0.07822 -0.06916 0.04170 -0.16697 18 6 H 1S 0.02928 -0.05189 -0.02820 -0.09922 -0.14278 19 7 C 1S 0.03096 -0.25878 -0.22534 0.15812 -0.36374 20 1PX 0.01313 -0.00204 0.01631 -0.15009 -0.04699 21 1PY 0.01321 -0.09238 -0.06950 0.00210 -0.01881 22 1PZ 0.00072 0.02595 0.03082 -0.09707 -0.02414 23 8 C 1S 0.02093 -0.26699 -0.21732 0.13473 0.38640 24 1PX 0.00947 -0.02905 0.00118 -0.13687 0.02506 25 1PY -0.00720 0.07808 0.07259 -0.10275 0.00957 26 1PZ 0.00607 -0.04228 -0.02358 -0.05872 0.01486 27 9 H 1S 0.02433 -0.08687 0.00051 -0.15751 0.09311 28 10 C 1S 0.01280 -0.23349 -0.22180 0.36125 0.18953 29 1PX 0.00742 -0.07910 -0.06493 0.03458 0.05582 30 1PY -0.00060 0.00604 0.01042 -0.05314 0.13060 31 1PZ 0.00435 -0.05435 -0.04697 0.03949 -0.00154 32 11 C 1S 0.01464 -0.23551 -0.22731 0.37712 -0.14443 33 1PX 0.00826 -0.06789 -0.05679 0.02013 -0.08272 34 1PY 0.00435 -0.05885 -0.05178 0.06405 0.08593 35 1PZ 0.00330 -0.02749 -0.02249 -0.00469 -0.07981 36 12 H 1S 0.00596 -0.08407 -0.06601 0.03035 0.17930 37 13 H 1S 0.00248 -0.06568 -0.06601 0.13662 0.07646 38 14 H 1S 0.00299 -0.06691 -0.06846 0.14436 -0.05872 39 15 O 1S 0.38099 -0.31624 0.55031 0.14719 0.03065 40 1PX 0.02231 0.00967 0.04439 0.06820 -0.02994 41 1PY -0.22761 0.07712 -0.16919 -0.06829 0.02165 42 1PZ -0.00748 -0.03882 0.02162 -0.03901 0.00644 43 16 O 1S 0.49650 0.36355 -0.39338 -0.03253 0.05603 44 1PX 0.03467 0.03388 -0.02721 0.00761 0.00792 45 1PY 0.22145 0.08192 -0.06317 0.00867 0.01195 46 1PZ 0.16339 0.07966 -0.08457 -0.01307 -0.00118 47 17 S 1S 0.62280 0.02745 0.07815 0.04111 -0.00990 48 1PX -0.12363 0.02753 -0.00949 0.03354 0.01431 49 1PY 0.00499 -0.25076 0.36555 0.08372 -0.00097 50 1PZ -0.18739 -0.12503 0.09143 -0.04336 -0.04297 51 1D 0 -0.02006 0.01963 -0.03447 -0.01160 0.00003 52 1D+1 0.01263 0.01011 -0.00730 0.00375 0.00408 53 1D-1 0.05945 0.03656 -0.03890 -0.00500 0.00745 54 1D+2 -0.07857 0.00209 -0.02859 -0.01947 -0.00339 55 1D-2 -0.00246 0.02183 -0.03034 -0.00464 -0.00162 56 18 H 1S 0.03978 -0.07237 -0.00924 -0.13522 -0.09986 57 19 H 1S 0.01002 -0.06977 -0.01502 -0.12564 0.14463 6 7 8 9 10 O O O O O Eigenvalues -- -0.90031 -0.84444 -0.77148 -0.75085 -0.71327 1 1 C 1S -0.32305 0.33350 -0.16088 0.09555 0.24651 2 1PX 0.03343 0.08863 -0.05219 0.15553 0.12386 3 1PY 0.00017 0.01723 0.14711 -0.00509 -0.00099 4 1PZ 0.01387 0.05898 -0.07499 0.03068 0.13406 5 2 C 1S -0.14818 -0.16925 0.17970 -0.17490 -0.14374 6 1PX -0.13946 0.22455 0.00526 0.04947 0.10525 7 1PY 0.02194 -0.01947 0.31532 0.04729 0.13703 8 1PZ -0.08169 0.13589 -0.07937 -0.01063 0.04933 9 3 C 1S 0.08786 -0.21444 0.23264 0.10356 0.17690 10 1PX 0.14601 0.17306 0.08625 -0.06370 -0.11946 11 1PY 0.13813 0.12484 -0.24776 0.11059 0.04635 12 1PZ 0.04641 0.07044 0.13950 -0.06726 -0.09947 13 4 C 1S 0.37600 0.25893 -0.14884 -0.06170 -0.21962 14 1PX -0.00853 0.09804 -0.05266 -0.14257 -0.11476 15 1PY 0.00644 0.05597 -0.17905 -0.03434 -0.12143 16 1PZ -0.00139 0.05512 0.04599 -0.01149 -0.08774 17 5 H 1S 0.11512 -0.07628 -0.25204 0.01548 -0.07230 18 6 H 1S -0.14330 0.16333 -0.17443 0.07128 0.15410 19 7 C 1S 0.27550 -0.20380 -0.30101 -0.00302 -0.13489 20 1PX -0.16869 -0.11074 -0.02785 -0.13984 -0.19910 21 1PY -0.04810 -0.06495 0.17958 -0.08202 -0.05495 22 1PZ -0.09384 -0.06005 -0.06813 -0.07562 -0.11265 23 8 C 1S -0.30427 -0.16099 -0.28090 0.08852 0.10870 24 1PX 0.13063 -0.15586 0.05704 0.12404 0.20397 25 1PY 0.05817 -0.03923 -0.16732 0.08634 0.08274 26 1PZ 0.06724 -0.09760 0.09192 0.06050 0.11450 27 9 H 1S 0.16312 0.18844 -0.07539 -0.08480 -0.17958 28 10 C 1S -0.24529 0.31701 0.09356 -0.15437 -0.20300 29 1PX -0.04743 -0.12418 -0.07381 0.04278 0.06841 30 1PY -0.20807 -0.13658 -0.22977 -0.03492 -0.10634 31 1PZ 0.02994 -0.04372 0.02111 0.03925 0.07918 32 11 C 1S 0.31454 0.25980 0.11973 0.12402 0.20658 33 1PX 0.07090 -0.16446 -0.13238 0.00629 -0.05668 34 1PY -0.14452 0.06822 0.14042 -0.11719 -0.13248 35 1PZ 0.09089 -0.13110 -0.12779 0.03721 0.00336 36 12 H 1S -0.12726 -0.06094 -0.24529 0.06684 0.05751 37 13 H 1S -0.11778 0.20113 0.04799 -0.10724 -0.16498 38 14 H 1S 0.15794 0.17220 0.06776 0.09675 0.17445 39 15 O 1S 0.05829 -0.03776 -0.08976 -0.43748 0.25145 40 1PX -0.05057 -0.05643 0.01794 0.08365 -0.00760 41 1PY 0.05170 0.04276 -0.07253 -0.27350 0.12590 42 1PZ 0.02040 0.06408 -0.01236 0.00389 -0.03993 43 16 O 1S 0.06910 -0.00660 -0.05539 -0.42193 0.27350 44 1PX 0.00500 -0.00864 0.00242 0.03685 -0.03535 45 1PY 0.00342 -0.00930 0.02290 0.14475 -0.13188 46 1PZ -0.01010 0.01982 0.00748 0.14773 -0.10649 47 17 S 1S -0.04538 0.02133 0.04847 0.44106 -0.27290 48 1PX 0.01108 -0.03080 -0.00394 0.02035 -0.01970 49 1PY -0.00275 -0.04019 0.01845 0.00749 0.00121 50 1PZ -0.04546 0.07194 -0.01063 0.08329 -0.00091 51 1D 0 0.00039 0.00743 -0.00248 -0.00061 0.00058 52 1D+1 0.00434 -0.00493 0.00006 -0.00463 -0.00094 53 1D-1 0.00906 0.00403 -0.00210 -0.01386 -0.00290 54 1D+2 -0.00126 0.01078 0.00053 0.00550 -0.00605 55 1D-2 -0.00215 0.00088 -0.00240 -0.00062 0.00133 56 18 H 1S -0.13021 0.21478 -0.06593 0.10312 0.18846 57 19 H 1S 0.17487 0.12902 -0.17614 -0.04494 -0.13985 11 12 13 14 15 O O O O O Eigenvalues -- -0.63104 -0.60881 -0.58863 -0.56882 -0.54619 1 1 C 1S 0.06909 -0.06106 -0.03122 0.03274 -0.00364 2 1PX 0.25030 0.08092 -0.24800 -0.10052 0.05875 3 1PY 0.01541 0.31155 0.13267 0.11068 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1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D 0 0.06854 52 1D+1 0.00000 0.01815 53 1D-1 0.00000 0.00000 0.13871 54 1D+2 0.00000 0.00000 0.00000 0.17558 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.07501 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 0.83011 57 19 H 1S 0.00000 0.85443 Gross orbital populations: 1 1 1 C 1S 1.12687 2 1PX 1.09880 3 1PY 1.16672 4 1PZ 1.14722 5 2 C 1S 1.08793 6 1PX 0.90045 7 1PY 0.92902 8 1PZ 0.88273 9 3 C 1S 1.08665 10 1PX 1.01463 11 1PY 0.99586 12 1PZ 1.07915 13 4 C 1S 1.13791 14 1PX 0.91495 15 1PY 1.02074 16 1PZ 0.99174 17 5 H 1S 0.83937 18 6 H 1S 0.82811 19 7 C 1S 1.11251 20 1PX 1.01281 21 1PY 1.06936 22 1PZ 1.05235 23 8 C 1S 1.10795 24 1PX 0.95952 25 1PY 1.04462 26 1PZ 0.95662 27 9 H 1S 0.85381 28 10 C 1S 1.10527 29 1PX 1.06285 30 1PY 0.98869 31 1PZ 1.06121 32 11 C 1S 1.10785 33 1PX 0.99788 34 1PY 1.00481 35 1PZ 0.94595 36 12 H 1S 0.85916 37 13 H 1S 0.84697 38 14 H 1S 0.85896 39 15 O 1S 1.88454 40 1PX 1.61243 41 1PY 1.42729 42 1PZ 1.70648 43 16 O 1S 1.87433 44 1PX 1.63960 45 1PY 1.48190 46 1PZ 1.61142 47 17 S 1S 1.87973 48 1PX 0.83572 49 1PY 0.77716 50 1PZ 0.85089 51 1D 0 0.06854 52 1D+1 0.01815 53 1D-1 0.13871 54 1D+2 0.17558 55 1D-2 0.07501 56 18 H 1S 0.83011 57 19 H 1S 0.85443 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.539615 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.800122 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.176299 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.065333 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.839366 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.828111 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.247026 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.068702 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.853809 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.218021 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.056497 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859160 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846967 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.858963 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.630730 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.607255 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.819485 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.830114 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.854426 Mulliken charges: 1 1 C -0.539615 2 C 0.199878 3 C -0.176299 4 C -0.065333 5 H 0.160634 6 H 0.171889 7 C -0.247026 8 C -0.068702 9 H 0.146191 10 C -0.218021 11 C -0.056497 12 H 0.140840 13 H 0.153033 14 H 0.141037 15 O -0.630730 16 O -0.607255 17 S 1.180515 18 H 0.169886 19 H 0.145574 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.197839 2 C 0.199878 3 C -0.176299 4 C 0.226431 7 C -0.086392 8 C 0.072139 10 C -0.064988 11 C 0.084540 15 O -0.630730 16 O -0.607255 17 S 1.180515 APT charges: 1 1 C -0.539615 2 C 0.199878 3 C -0.176299 4 C -0.065333 5 H 0.160634 6 H 0.171889 7 C -0.247026 8 C -0.068702 9 H 0.146191 10 C -0.218021 11 C -0.056497 12 H 0.140840 13 H 0.153033 14 H 0.141037 15 O -0.630730 16 O -0.607255 17 S 1.180515 18 H 0.169886 19 H 0.145574 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.197839 2 C 0.199878 3 C -0.176299 4 C 0.226431 7 C -0.086392 8 C 0.072139 10 C -0.064988 11 C 0.084540 15 O -0.630730 16 O -0.607255 17 S 1.180515 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0375 Y= 1.5314 Z= 2.2658 Tot= 2.7351 N-N= 3.412647135004D+02 E-N=-6.111165594512D+02 KE=-3.440034227831D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168776 -0.906229 2 O -1.097420 -1.034645 3 O -1.083839 -0.943493 4 O -1.013131 -1.014326 5 O -0.986538 -1.004160 6 O -0.900306 -0.909726 7 O -0.844441 -0.861951 8 O -0.771484 -0.776368 9 O -0.750846 -0.653178 10 O -0.713266 -0.691298 11 O -0.631040 -0.622521 12 O -0.608806 -0.580375 13 O -0.588633 -0.604601 14 O -0.568817 -0.458602 15 O -0.546193 -0.406845 16 O -0.535682 -0.430224 17 O -0.524443 -0.526162 18 O -0.517039 -0.452019 19 O -0.509823 -0.513156 20 O -0.494419 -0.485431 21 O -0.477828 -0.438057 22 O -0.453695 -0.427602 23 O -0.444478 -0.353064 24 O -0.431840 -0.407751 25 O -0.427356 -0.314940 26 O -0.396620 -0.381453 27 O -0.374112 -0.369687 28 O -0.343087 -0.291017 29 O -0.307365 -0.341291 30 V -0.030118 -0.296598 31 V -0.014411 -0.160514 32 V 0.019264 -0.126753 33 V 0.033045 -0.274873 34 V 0.046004 -0.210926 35 V 0.094690 -0.186372 36 V 0.102645 -0.086640 37 V 0.144559 -0.215611 38 V 0.146223 -0.210089 39 V 0.163327 -0.227424 40 V 0.172731 -0.198251 41 V 0.184120 -0.226081 42 V 0.188626 -0.201538 43 V 0.195581 -0.213460 44 V 0.208021 -0.228267 45 V 0.210017 -0.231400 46 V 0.211708 -0.258565 47 V 0.216052 -0.240447 48 V 0.217199 -0.243154 49 V 0.225638 -0.220627 50 V 0.228186 -0.214783 51 V 0.229639 -0.234243 52 V 0.237028 -0.246013 53 V 0.278445 -0.062846 54 V 0.288268 -0.120830 55 V 0.293778 -0.098281 56 V 0.300057 -0.102291 57 V 0.329982 -0.038823 Total kinetic energy from orbitals=-3.440034227831D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 101.122 4.253 122.501 17.744 2.142 54.715 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003986060 0.001215274 -0.005090221 2 6 -0.000006310 0.000023055 -0.000011100 3 6 -0.000011856 -0.000048940 -0.000013869 4 6 0.001022612 -0.000541178 -0.000661138 5 1 0.000004150 -0.000006248 0.000010262 6 1 0.000013039 -0.000004341 -0.000003032 7 6 -0.000014163 0.000006071 -0.000010378 8 6 0.000001024 -0.000030341 0.000006702 9 1 0.000010303 0.000036890 -0.000003303 10 6 -0.000019217 0.000045362 -0.000019911 11 6 0.000007209 -0.000047154 0.000017504 12 1 -0.000000719 0.000025877 0.000002594 13 1 0.000005797 -0.000013534 -0.000001001 14 1 -0.000000058 0.000013106 -0.000005089 15 8 -0.001042497 0.000523741 0.000635217 16 8 0.000027647 0.000117614 0.000096233 17 16 -0.003952720 -0.001283103 0.005000866 18 1 -0.000050683 -0.000053909 0.000018713 19 1 0.000020382 0.000021757 0.000030951 ------------------------------------------------------------------- Cartesian Forces: Max 0.005090221 RMS 0.001250543 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014877396 RMS 0.003250647 Search for a saddle point. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.08521 0.00704 0.00851 0.00916 0.01116 Eigenvalues --- 0.01635 0.01689 0.01989 0.02260 0.02312 Eigenvalues --- 0.02454 0.02712 0.02924 0.03046 0.03308 Eigenvalues --- 0.03764 0.06410 0.07625 0.07907 0.08568 Eigenvalues --- 0.09487 0.10289 0.10806 0.10944 0.11159 Eigenvalues --- 0.11263 0.13820 0.14845 0.15000 0.16498 Eigenvalues --- 0.19310 0.20403 0.24327 0.26267 0.26377 Eigenvalues --- 0.26790 0.27153 0.27486 0.27939 0.28066 Eigenvalues --- 0.29739 0.40569 0.41393 0.43053 0.46055 Eigenvalues --- 0.48792 0.57066 0.63711 0.66326 0.70414 Eigenvalues --- 0.80545 Eigenvectors required to have negative eigenvalues: R9 D3 D13 D16 D4 1 0.64775 -0.28663 0.27743 0.23447 -0.21859 R19 R1 R15 R6 A29 1 -0.21181 -0.16894 0.16279 -0.14100 0.13755 RFO step: Lambda0=2.059769019D-03 Lambda=-2.89096897D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04232479 RMS(Int)= 0.00102888 Iteration 2 RMS(Cart)= 0.00181579 RMS(Int)= 0.00032444 Iteration 3 RMS(Cart)= 0.00000407 RMS(Int)= 0.00032443 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032443 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59867 0.00049 0.00000 -0.00074 -0.00074 2.59793 R2 2.04218 0.00001 0.00000 0.00377 0.00377 2.04595 R3 2.04326 -0.00005 0.00000 0.00493 0.00493 2.04819 R4 2.74961 -0.00301 0.00000 0.00962 0.00962 2.75923 R5 2.75857 -0.00027 0.00000 0.00153 0.00153 2.76011 R6 2.60320 -0.00274 0.00000 -0.01820 -0.01820 2.58500 R7 2.75017 -0.00038 0.00000 0.00883 0.00883 2.75900 R8 2.05201 -0.00012 0.00000 -0.00345 -0.00320 2.04881 R9 3.76055 -0.00525 0.00000 0.20503 0.20498 3.96554 R10 2.04898 0.00000 0.00000 -0.00247 -0.00247 2.04651 R11 2.05826 0.00001 0.00000 0.00083 0.00083 2.05909 R12 2.56091 0.00039 0.00000 -0.00222 -0.00222 2.55870 R13 2.56160 0.00032 0.00000 -0.00392 -0.00392 2.55768 R14 2.06023 0.00002 0.00000 0.00029 0.00029 2.06052 R15 4.05329 -0.00094 0.00000 0.02626 0.02618 4.07947 R16 2.73326 0.00073 0.00000 0.00428 0.00428 2.73754 R17 2.05497 -0.00001 0.00000 0.00076 0.00076 2.05573 R18 2.05985 -0.00001 0.00000 0.00018 0.00018 2.06003 R19 2.75545 0.00057 0.00000 -0.01251 -0.01251 2.74294 R20 2.69116 -0.00015 0.00000 0.00398 0.00398 2.69514 A1 2.12021 0.00000 0.00000 -0.00237 -0.00254 2.11767 A2 2.14879 0.00001 0.00000 -0.00564 -0.00582 2.14297 A3 1.96566 -0.00002 0.00000 -0.00205 -0.00223 1.96343 A4 2.12273 -0.00387 0.00000 -0.00031 -0.00032 2.12242 A5 2.10223 0.00302 0.00000 -0.00077 -0.00077 2.10146 A6 2.05155 0.00061 0.00000 0.00064 0.00064 2.05219 A7 2.10675 -0.00744 0.00000 0.00659 0.00658 2.11334 A8 2.06517 0.00124 0.00000 -0.00471 -0.00471 2.06046 A9 2.10339 0.00599 0.00000 -0.00124 -0.00125 2.10214 A10 2.15258 0.00163 0.00000 0.01524 0.01353 2.16611 A11 1.73748 -0.01488 0.00000 -0.03667 -0.03644 1.70104 A12 2.12591 0.00109 0.00000 0.00699 0.00624 2.13215 A13 1.98489 -0.00202 0.00000 -0.00518 -0.00646 1.97843 A14 1.70452 0.01088 0.00000 0.03651 0.03668 1.74120 A15 2.04377 0.00043 0.00000 -0.00119 -0.00119 2.04258 A16 2.12130 -0.00087 0.00000 0.00120 0.00120 2.12250 A17 2.11812 0.00045 0.00000 -0.00001 -0.00001 2.11811 A18 2.12248 -0.00111 0.00000 0.00148 0.00148 2.12396 A19 2.04455 0.00054 0.00000 -0.00337 -0.00338 2.04118 A20 2.11607 0.00056 0.00000 0.00191 0.00191 2.11798 A21 2.09683 0.00000 0.00000 0.00139 0.00139 2.09822 A22 2.12650 0.00002 0.00000 0.00090 0.00091 2.12740 A23 2.05984 -0.00001 0.00000 -0.00230 -0.00230 2.05754 A24 2.10833 0.00007 0.00000 0.00012 0.00012 2.10845 A25 2.11987 -0.00002 0.00000 0.00121 0.00122 2.12108 A26 2.05497 -0.00005 0.00000 -0.00134 -0.00133 2.05364 A27 2.14442 -0.01066 0.00000 -0.02183 -0.02270 2.12172 A28 2.00070 -0.00778 0.00000 -0.00932 -0.00814 1.99256 A29 2.28393 -0.00001 0.00000 -0.00737 -0.00737 2.27656 D1 -3.03266 0.00111 0.00000 -0.02230 -0.02227 -3.05493 D2 -0.01802 -0.00109 0.00000 -0.02640 -0.02638 -0.04439 D3 0.46307 0.00114 0.00000 0.01361 0.01358 0.47666 D4 -2.80548 -0.00105 0.00000 0.00951 0.00948 -2.79599 D5 -0.01857 -0.00228 0.00000 -0.00621 -0.00622 -0.02479 D6 2.98914 -0.00361 0.00000 -0.00088 -0.00089 2.98825 D7 -3.03675 -0.00033 0.00000 -0.00213 -0.00213 -3.03888 D8 -0.02903 -0.00166 0.00000 0.00320 0.00320 -0.02583 D9 0.12614 0.00221 0.00000 0.00141 0.00141 0.12755 D10 -3.01881 0.00285 0.00000 0.00323 0.00323 -3.01558 D11 -3.13735 -0.00023 0.00000 -0.00259 -0.00260 -3.13994 D12 0.00088 0.00041 0.00000 -0.00077 -0.00077 0.00011 D13 -0.46223 -0.00181 0.00000 0.07939 0.07946 -0.38277 D14 1.06795 -0.00894 0.00000 -0.03785 -0.03783 1.03013 D15 2.90532 -0.00548 0.00000 -0.01594 -0.01601 2.88931 D16 2.81618 -0.00006 0.00000 0.07419 0.07425 2.89042 D17 -1.93682 -0.00719 0.00000 -0.04305 -0.04304 -1.97986 D18 -0.09945 -0.00373 0.00000 -0.02114 -0.02123 -0.12068 D19 0.04281 0.00184 0.00000 -0.00413 -0.00412 0.03869 D20 -3.11211 0.00120 0.00000 -0.00255 -0.00254 -3.11465 D21 3.05079 -0.00055 0.00000 0.00182 0.00180 3.05260 D22 -0.10413 -0.00119 0.00000 0.00339 0.00338 -0.10075 D23 -0.69569 0.00018 0.00000 0.00277 0.00185 -0.69383 D24 -2.86316 -0.00006 0.00000 -0.00519 -0.00471 -2.86787 D25 0.01585 0.00070 0.00000 -0.00083 -0.00083 0.01502 D26 -3.13132 -0.00014 0.00000 -0.00095 -0.00094 -3.13227 D27 -3.12925 0.00137 0.00000 0.00107 0.00106 -3.12819 D28 0.00676 0.00052 0.00000 0.00096 0.00095 0.00772 D29 -0.02691 -0.00072 0.00000 0.00243 0.00243 -0.02448 D30 3.12191 -0.00059 0.00000 0.00287 0.00287 3.12478 D31 3.12855 -0.00005 0.00000 0.00083 0.00082 3.12938 D32 -0.00581 0.00008 0.00000 0.00127 0.00127 -0.00454 D33 -0.00297 -0.00055 0.00000 0.00002 0.00003 -0.00295 D34 -3.13918 0.00026 0.00000 0.00012 0.00012 -3.13906 D35 3.13166 -0.00068 0.00000 -0.00039 -0.00039 3.13128 D36 -0.00455 0.00013 0.00000 -0.00029 -0.00029 -0.00483 D37 1.75509 0.00093 0.00000 0.02337 0.02389 1.77898 D38 2.33542 -0.00092 0.00000 0.00954 0.00903 2.34445 Item Value Threshold Converged? Maximum Force 0.014877 0.000450 NO RMS Force 0.003251 0.000300 NO Maximum Displacement 0.149927 0.001800 NO RMS Displacement 0.043362 0.001200 NO Predicted change in Energy=-4.515487D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.804393 1.150211 -0.011221 2 6 0 -2.957929 1.492272 -0.676297 3 6 0 -3.183670 2.848010 -1.169220 4 6 0 -2.262923 3.837883 -0.960446 5 1 0 -3.749451 -0.542585 -0.679762 6 1 0 -1.606105 0.127173 0.282472 7 6 0 -3.925716 0.465533 -1.053798 8 6 0 -4.338798 3.081915 -2.030944 9 1 0 -1.516569 3.818014 -0.174307 10 6 0 -5.209969 2.092208 -2.336583 11 6 0 -4.996153 0.751146 -1.832204 12 1 0 -4.475659 4.095187 -2.409736 13 1 0 -6.080120 2.266495 -2.965768 14 1 0 -5.722318 -0.014382 -2.106084 15 8 0 -0.647479 2.917022 -1.933040 16 8 0 -0.673653 0.423264 -2.712053 17 16 0 -0.398035 1.492477 -1.809342 18 1 0 -1.220173 1.865263 0.556343 19 1 0 -2.292251 4.775845 -1.500987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374764 0.000000 3 C 2.475053 1.460122 0.000000 4 C 2.887016 2.462857 1.367922 0.000000 5 H 2.663786 2.183383 3.472149 4.634334 0.000000 6 H 1.082673 2.147129 3.463968 3.968076 2.443031 7 C 2.460845 1.460586 2.498029 3.761162 1.089622 8 C 3.772793 2.503763 1.460000 2.454936 3.912803 9 H 2.688237 2.781832 2.170250 1.084183 4.925046 10 C 4.229966 2.861495 2.457613 3.691370 3.438067 11 C 3.696290 2.457589 2.849821 4.214078 2.134510 12 H 4.643427 3.476130 2.182559 2.657602 5.002911 13 H 5.315757 3.948313 3.457624 4.589289 4.306829 14 H 4.592914 3.457766 3.939002 5.302815 2.491104 15 O 2.855427 2.991237 2.649613 2.098471 4.812673 16 O 3.016872 3.241141 3.815745 4.153736 3.810984 17 S 2.308296 2.799438 3.163382 3.114380 4.080370 18 H 1.083856 2.162943 2.792612 2.698000 3.704448 19 H 3.950017 3.450376 2.149708 1.082968 5.575262 6 7 8 9 10 6 H 0.000000 7 C 2.698277 0.000000 8 C 4.642198 2.823278 0.000000 9 H 3.720077 4.220974 3.457444 0.000000 10 C 4.869152 2.437398 1.353467 4.614655 0.000000 11 C 4.043961 1.354004 2.429834 4.925628 1.448641 12 H 5.588153 3.913488 1.090383 3.718895 2.134593 13 H 5.928286 3.397138 2.137992 5.570050 1.087848 14 H 4.761139 2.136680 3.392172 6.008939 2.180219 15 O 3.689271 4.186848 3.696297 2.158760 4.653974 16 O 3.150288 3.650686 4.578823 4.321457 4.848145 17 S 2.774739 3.750999 4.255001 3.054927 4.877742 18 H 1.801362 3.445542 4.230853 2.105929 4.933457 19 H 5.026100 4.631088 2.708986 1.810857 4.051321 11 12 13 14 15 11 C 0.000000 12 H 3.433229 0.000000 13 H 2.180879 2.495512 0.000000 14 H 1.090119 4.305220 2.463631 0.000000 15 O 4.859234 4.033642 5.568060 5.863196 0.000000 16 O 4.423307 5.294304 5.717670 5.103700 2.612733 17 S 4.657551 4.874586 5.850001 5.541360 1.451500 18 H 4.604828 4.936434 6.015425 5.557958 2.762464 19 H 4.859937 2.460973 4.773926 5.922650 2.519359 16 17 18 19 16 O 0.000000 17 S 1.426207 0.000000 18 H 3.613925 2.532064 0.000000 19 H 4.799115 3.803110 3.722023 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.689810 -0.618247 1.537445 2 6 0 -0.483503 -0.332972 0.880229 3 6 0 -0.760943 1.000318 0.353615 4 6 0 0.129181 2.025344 0.521578 5 1 0 -1.206927 -2.392029 0.944287 6 1 0 0.926015 -1.625614 1.856189 7 6 0 -1.421733 -1.401088 0.545325 8 6 0 -1.934959 1.171989 -0.497159 9 1 0 0.886533 2.051972 1.296924 10 6 0 -2.776878 0.146051 -0.762671 11 6 0 -2.511685 -1.172648 -0.224835 12 1 0 -2.110624 2.169240 -0.901594 13 1 0 -3.660919 0.274017 -1.383565 14 1 0 -3.215706 -1.968966 -0.466891 15 8 0 1.760799 1.131219 -0.448963 16 8 0 1.806804 -1.382846 -1.158705 17 16 0 2.059132 -0.280353 -0.289852 18 1 0 1.257698 0.131187 2.076514 19 1 0 0.061256 2.946366 -0.044039 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6597780 0.8144803 0.6909151 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3153366064 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999753 0.018557 -0.003878 -0.011599 Ang= 2.55 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) = -0.538942235289E-02 A.U. after 16 cycles NFock= 15 Conv=0.42D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001082303 -0.000097171 -0.000148496 2 6 -0.001382346 0.000406750 -0.000327744 3 6 -0.001269808 -0.001466844 -0.000343928 4 6 0.001896516 0.000182920 -0.000686269 5 1 0.000001354 -0.000005324 -0.000015028 6 1 -0.000243311 -0.000152732 0.000400935 7 6 0.000326890 0.000166898 0.000275275 8 6 0.000352639 0.000156057 0.000395815 9 1 -0.000052717 -0.000018750 0.000345147 10 6 -0.000149079 -0.000415171 0.000016512 11 6 -0.000200304 0.000281573 -0.000219860 12 1 -0.000003899 -0.000004855 -0.000000667 13 1 0.000017823 -0.000001644 -0.000008047 14 1 0.000005488 -0.000003946 0.000001308 15 8 -0.000431729 0.001713490 -0.000079951 16 8 -0.000052119 -0.000164859 -0.000220920 17 16 0.000639041 -0.001111023 -0.000093750 18 1 -0.000268505 0.000078513 0.000516474 19 1 -0.000268239 0.000456119 0.000193194 ------------------------------------------------------------------- Cartesian Forces: Max 0.001896516 RMS 0.000564075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001893220 RMS 0.000476114 Search for a saddle point. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.08789 0.00704 0.00850 0.00914 0.01116 Eigenvalues --- 0.01660 0.01674 0.01978 0.02275 0.02311 Eigenvalues --- 0.02633 0.02710 0.02894 0.03047 0.03273 Eigenvalues --- 0.03758 0.06400 0.07702 0.07896 0.08544 Eigenvalues --- 0.09491 0.10289 0.10806 0.10944 0.11159 Eigenvalues --- 0.11263 0.13817 0.14846 0.15004 0.16498 Eigenvalues --- 0.19341 0.20628 0.24330 0.26267 0.26375 Eigenvalues --- 0.26790 0.27145 0.27487 0.27942 0.28066 Eigenvalues --- 0.29729 0.40575 0.41424 0.43063 0.46052 Eigenvalues --- 0.48917 0.57299 0.63711 0.66327 0.70424 Eigenvalues --- 0.80976 Eigenvectors required to have negative eigenvalues: R9 D13 D3 D16 D4 1 0.65302 0.28050 -0.28024 0.23407 -0.21095 R19 R1 R15 R6 A29 1 -0.20774 -0.16718 0.16284 -0.13684 0.13446 RFO step: Lambda0=8.349351562D-08 Lambda=-5.77014501D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00724993 RMS(Int)= 0.00002492 Iteration 2 RMS(Cart)= 0.00002929 RMS(Int)= 0.00000503 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000503 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59793 0.00089 0.00000 -0.00034 -0.00034 2.59759 R2 2.04595 0.00021 0.00000 0.00012 0.00012 2.04607 R3 2.04819 0.00018 0.00000 -0.00023 -0.00023 2.04796 R4 2.75923 -0.00023 0.00000 -0.00038 -0.00038 2.75885 R5 2.76011 -0.00025 0.00000 -0.00030 -0.00030 2.75981 R6 2.58500 0.00185 0.00000 0.00194 0.00194 2.58693 R7 2.75900 -0.00029 0.00000 -0.00113 -0.00113 2.75787 R8 2.04881 0.00022 0.00000 0.00099 0.00099 2.04980 R9 3.96554 0.00006 0.00000 -0.00416 -0.00417 3.96137 R10 2.04651 0.00031 0.00000 0.00060 0.00060 2.04711 R11 2.05909 0.00000 0.00000 -0.00009 -0.00009 2.05900 R12 2.55870 0.00017 0.00000 0.00024 0.00024 2.55894 R13 2.55768 0.00022 0.00000 0.00046 0.00046 2.55814 R14 2.06052 0.00000 0.00000 -0.00004 -0.00004 2.06048 R15 4.07947 0.00005 0.00000 0.00110 0.00110 4.08057 R16 2.73754 -0.00034 0.00000 -0.00027 -0.00027 2.73726 R17 2.05573 -0.00001 0.00000 -0.00009 -0.00009 2.05564 R18 2.06003 0.00000 0.00000 -0.00001 -0.00001 2.06001 R19 2.74294 0.00133 0.00000 0.00176 0.00176 2.74469 R20 2.69514 0.00027 0.00000 -0.00052 -0.00052 2.69462 A1 2.11767 -0.00015 0.00000 -0.00026 -0.00026 2.11741 A2 2.14297 -0.00018 0.00000 -0.00016 -0.00016 2.14281 A3 1.96343 0.00005 0.00000 -0.00061 -0.00061 1.96282 A4 2.12242 0.00015 0.00000 -0.00080 -0.00080 2.12162 A5 2.10146 -0.00016 0.00000 0.00113 0.00113 2.10258 A6 2.05219 0.00004 0.00000 -0.00010 -0.00011 2.05208 A7 2.11334 0.00056 0.00000 -0.00138 -0.00138 2.11196 A8 2.06046 -0.00003 0.00000 0.00076 0.00076 2.06122 A9 2.10214 -0.00050 0.00000 0.00117 0.00117 2.10331 A10 2.16611 -0.00034 0.00000 -0.00278 -0.00280 2.16331 A11 1.70104 0.00189 0.00000 0.00505 0.00505 1.70610 A12 2.13215 -0.00004 0.00000 0.00141 0.00138 2.13353 A13 1.97843 0.00027 0.00000 0.00005 0.00003 1.97845 A14 1.74120 -0.00118 0.00000 0.00265 0.00264 1.74384 A15 2.04258 -0.00001 0.00000 0.00028 0.00028 2.04286 A16 2.12250 0.00005 0.00000 -0.00031 -0.00032 2.12218 A17 2.11811 -0.00003 0.00000 0.00003 0.00003 2.11814 A18 2.12396 0.00009 0.00000 -0.00040 -0.00040 2.12356 A19 2.04118 -0.00004 0.00000 0.00044 0.00044 2.04162 A20 2.11798 -0.00005 0.00000 -0.00003 -0.00003 2.11796 A21 2.09822 -0.00007 0.00000 -0.00003 -0.00003 2.09818 A22 2.12740 0.00003 0.00000 -0.00012 -0.00012 2.12728 A23 2.05754 0.00004 0.00000 0.00015 0.00015 2.05769 A24 2.10845 -0.00007 0.00000 0.00020 0.00019 2.10865 A25 2.12108 0.00003 0.00000 -0.00021 -0.00021 2.12087 A26 2.05364 0.00004 0.00000 0.00002 0.00002 2.05366 A27 2.12172 0.00101 0.00000 -0.00340 -0.00340 2.11832 A28 1.99256 0.00062 0.00000 -0.00650 -0.00649 1.98607 A29 2.27656 -0.00015 0.00000 -0.00022 -0.00022 2.27634 D1 -3.05493 -0.00054 0.00000 -0.00588 -0.00588 -3.06081 D2 -0.04439 -0.00023 0.00000 -0.00382 -0.00382 -0.04822 D3 0.47666 0.00033 0.00000 -0.00252 -0.00252 0.47413 D4 -2.79599 0.00063 0.00000 -0.00046 -0.00046 -2.79646 D5 -0.02479 0.00028 0.00000 0.00083 0.00083 -0.02396 D6 2.98825 0.00054 0.00000 0.00581 0.00581 2.99406 D7 -3.03888 0.00000 0.00000 -0.00126 -0.00126 -3.04014 D8 -0.02583 0.00025 0.00000 0.00371 0.00371 -0.02212 D9 0.12755 -0.00030 0.00000 -0.00415 -0.00415 0.12340 D10 -3.01558 -0.00037 0.00000 -0.00398 -0.00398 -3.01956 D11 -3.13994 0.00001 0.00000 -0.00223 -0.00223 3.14101 D12 0.00011 -0.00007 0.00000 -0.00206 -0.00205 -0.00195 D13 -0.38277 -0.00002 0.00000 0.00331 0.00331 -0.37946 D14 1.03013 0.00119 0.00000 0.00933 0.00932 1.03945 D15 2.88931 0.00105 0.00000 0.01653 0.01653 2.90584 D16 2.89042 -0.00032 0.00000 -0.00175 -0.00174 2.88868 D17 -1.97986 0.00089 0.00000 0.00427 0.00426 -1.97560 D18 -0.12068 0.00075 0.00000 0.01147 0.01148 -0.10920 D19 0.03869 -0.00028 0.00000 -0.00328 -0.00328 0.03542 D20 -3.11465 -0.00017 0.00000 -0.00241 -0.00241 -3.11706 D21 3.05260 0.00005 0.00000 0.00147 0.00148 3.05407 D22 -0.10075 0.00016 0.00000 0.00234 0.00234 -0.09841 D23 -0.69383 0.00017 0.00000 -0.00402 -0.00402 -0.69785 D24 -2.86787 -0.00003 0.00000 -0.00775 -0.00775 -2.87562 D25 0.01502 -0.00010 0.00000 -0.00030 -0.00030 0.01472 D26 -3.13227 0.00001 0.00000 -0.00003 -0.00004 -3.13230 D27 -3.12819 -0.00018 0.00000 -0.00012 -0.00012 -3.12831 D28 0.00772 -0.00007 0.00000 0.00015 0.00015 0.00786 D29 -0.02448 0.00011 0.00000 0.00095 0.00095 -0.02353 D30 3.12478 0.00010 0.00000 0.00099 0.00099 3.12577 D31 3.12938 0.00000 0.00000 0.00005 0.00005 3.12943 D32 -0.00454 -0.00001 0.00000 0.00009 0.00009 -0.00446 D33 -0.00295 0.00008 0.00000 0.00091 0.00091 -0.00204 D34 -3.13906 -0.00003 0.00000 0.00065 0.00065 -3.13841 D35 3.13128 0.00009 0.00000 0.00087 0.00087 3.13215 D36 -0.00483 -0.00002 0.00000 0.00061 0.00061 -0.00422 D37 1.77898 -0.00007 0.00000 0.00183 0.00184 1.78082 D38 2.34445 0.00013 0.00000 -0.00012 -0.00012 2.34433 Item Value Threshold Converged? Maximum Force 0.001893 0.000450 NO RMS Force 0.000476 0.000300 NO Maximum Displacement 0.025629 0.001800 NO RMS Displacement 0.007245 0.001200 NO Predicted change in Energy=-2.883278D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.808608 1.149631 -0.005771 2 6 0 -2.959667 1.490195 -0.675522 3 6 0 -3.182255 2.844787 -1.172414 4 6 0 -2.259000 3.833504 -0.962530 5 1 0 -3.753866 -0.543627 -0.676719 6 1 0 -1.614360 0.128113 0.296034 7 6 0 -3.928610 0.464321 -1.051796 8 6 0 -4.337546 3.080281 -2.032469 9 1 0 -1.513922 3.809196 -0.174585 10 6 0 -5.210591 2.091414 -2.336546 11 6 0 -4.998538 0.750731 -1.830832 12 1 0 -4.473106 4.093325 -2.412275 13 1 0 -6.080750 2.266461 -2.965422 14 1 0 -5.725682 -0.014145 -2.103911 15 8 0 -0.643690 2.924502 -1.941724 16 8 0 -0.663980 0.430970 -2.723172 17 16 0 -0.390298 1.499571 -1.819586 18 1 0 -1.224979 1.866572 0.559788 19 1 0 -2.291915 4.777149 -1.493526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374586 0.000000 3 C 2.474170 1.459919 0.000000 4 C 2.884687 2.462601 1.368946 0.000000 5 H 2.664831 2.183389 3.471859 4.634176 0.000000 6 H 1.082736 2.146868 3.463373 3.966039 2.444376 7 C 2.461346 1.460428 2.497641 3.761244 1.089577 8 C 3.772326 2.503642 1.459400 2.456108 3.912984 9 H 2.681161 2.778288 2.170042 1.084707 4.921032 10 C 4.230006 2.861314 2.457014 3.692517 3.438097 11 C 3.696704 2.457345 2.849117 4.214559 2.134607 12 H 4.642860 3.476074 2.182292 2.659235 5.003077 13 H 5.315829 3.948087 3.456966 4.590531 4.306872 14 H 4.593477 3.457481 3.938299 5.303304 2.491041 15 O 2.873172 3.004039 2.653771 2.096266 4.827147 16 O 3.034949 3.253461 3.817469 4.149842 3.832128 17 S 2.328946 2.812584 3.165984 3.110278 4.098096 18 H 1.083736 2.162590 2.790763 2.693599 3.705844 19 H 3.950430 3.452404 2.151707 1.083285 5.578095 6 7 8 9 10 6 H 0.000000 7 C 2.699155 0.000000 8 C 4.642517 2.823507 0.000000 9 H 3.712404 4.217630 3.457731 0.000000 10 C 4.870103 2.437517 1.353708 4.614131 0.000000 11 C 4.045228 1.354132 2.429891 4.923405 1.448498 12 H 5.588405 3.913700 1.090361 3.720854 2.134775 13 H 5.929441 3.397260 2.138098 5.569984 1.087798 14 H 4.762661 2.136666 3.392270 6.006593 2.180096 15 O 3.710735 4.199424 3.698253 2.159344 4.659023 16 O 3.179709 3.667754 4.581595 4.316261 4.855741 17 S 2.802690 3.765752 4.257314 3.050070 4.883927 18 H 1.800950 3.445741 4.228588 2.096803 4.931978 19 H 5.027439 4.634046 2.711905 1.811578 4.054938 11 12 13 14 15 11 C 0.000000 12 H 3.433233 0.000000 13 H 2.180806 2.495581 0.000000 14 H 1.090112 4.305269 2.463623 0.000000 15 O 4.868499 4.031376 5.571588 5.872699 0.000000 16 O 4.436993 5.293293 5.724431 5.118832 2.613192 17 S 4.668700 4.873208 5.855109 5.553242 1.452430 18 H 4.604337 4.933753 6.013778 5.557762 2.777531 19 H 4.863294 2.463596 4.777583 5.926198 2.519887 16 17 18 19 16 O 0.000000 17 S 1.425930 0.000000 18 H 3.626775 2.548098 0.000000 19 H 4.801196 3.803286 3.718322 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.675806 -0.627661 1.546742 2 6 0 -0.491590 -0.337656 0.881482 3 6 0 -0.759165 0.997105 0.354053 4 6 0 0.136568 2.017335 0.529571 5 1 0 -1.225321 -2.393270 0.938739 6 1 0 0.903223 -1.635259 1.871312 7 6 0 -1.433589 -1.400477 0.541041 8 6 0 -1.929630 1.177277 -0.498825 9 1 0 0.890044 2.034393 1.309682 10 6 0 -2.776134 0.156034 -0.769048 11 6 0 -2.519410 -1.164919 -0.233025 12 1 0 -2.098933 2.176193 -0.901803 13 1 0 -3.657461 0.289883 -1.392468 14 1 0 -3.226387 -1.957294 -0.479338 15 8 0 1.767950 1.132041 -0.444687 16 8 0 1.813368 -1.379616 -1.164611 17 16 0 2.064566 -0.281393 -0.290493 18 1 0 1.243740 0.119860 2.088171 19 1 0 0.070366 2.946162 -0.023967 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6572991 0.8107798 0.6895742 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0858671268 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001963 0.001195 0.001232 Ang= -0.30 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) = -0.540688505851E-02 A.U. after 15 cycles NFock= 14 Conv=0.26D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010663 0.000094108 -0.000138953 2 6 0.000172314 -0.000020863 -0.000039783 3 6 -0.000071159 0.000081701 0.000018300 4 6 0.000239935 -0.000047340 -0.000073018 5 1 -0.000000313 0.000002059 0.000001268 6 1 0.000082167 0.000061708 -0.000128621 7 6 -0.000001629 -0.000015169 -0.000013651 8 6 0.000008364 -0.000009059 0.000017215 9 1 -0.000043824 0.000014890 0.000008293 10 6 0.000002129 -0.000007650 0.000000893 11 6 0.000000461 0.000004446 0.000003110 12 1 -0.000001220 -0.000001110 -0.000001074 13 1 -0.000000065 0.000001430 0.000000992 14 1 0.000000732 -0.000000209 0.000000199 15 8 -0.000129310 -0.000060486 0.000141686 16 8 0.000002165 0.000034628 0.000060049 17 16 -0.000248558 -0.000060594 0.000270210 18 1 0.000043102 -0.000054450 -0.000101688 19 1 -0.000065953 -0.000018041 -0.000025426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000270210 RMS 0.000080754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001113647 RMS 0.000245543 Search for a saddle point. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.08486 -0.00004 0.00783 0.00874 0.01115 Eigenvalues --- 0.01344 0.01670 0.01915 0.02229 0.02278 Eigenvalues --- 0.02448 0.02721 0.02862 0.03038 0.03213 Eigenvalues --- 0.03709 0.06307 0.07884 0.07997 0.08544 Eigenvalues --- 0.09585 0.10287 0.10807 0.10944 0.11159 Eigenvalues --- 0.11263 0.13815 0.14847 0.15030 0.16499 Eigenvalues --- 0.19403 0.22185 0.24570 0.26267 0.26375 Eigenvalues --- 0.26797 0.27144 0.27492 0.27990 0.28067 Eigenvalues --- 0.29710 0.40620 0.41535 0.43161 0.46056 Eigenvalues --- 0.49276 0.58303 0.63711 0.66325 0.70475 Eigenvalues --- 0.82892 Eigenvectors required to have negative eigenvalues: R9 D3 D13 D16 R19 1 0.65957 -0.25255 0.23441 0.23031 -0.20945 D4 A28 R1 R15 A14 1 -0.19354 0.18154 -0.16036 0.15444 -0.15373 RFO step: Lambda0=8.773846582D-06 Lambda=-6.12854931D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.455 Iteration 1 RMS(Cart)= 0.11918399 RMS(Int)= 0.01775212 Iteration 2 RMS(Cart)= 0.04159844 RMS(Int)= 0.00139283 Iteration 3 RMS(Cart)= 0.00177129 RMS(Int)= 0.00079560 Iteration 4 RMS(Cart)= 0.00000309 RMS(Int)= 0.00079560 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079560 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59759 -0.00009 0.00000 -0.00541 -0.00541 2.59218 R2 2.04607 -0.00008 0.00000 -0.00081 -0.00081 2.04526 R3 2.04796 -0.00007 0.00000 0.00040 0.00040 2.04836 R4 2.75885 -0.00020 0.00000 0.00858 0.00814 2.76699 R5 2.75981 -0.00001 0.00000 0.00021 -0.00011 2.75970 R6 2.58693 -0.00021 0.00000 -0.01133 -0.01133 2.57561 R7 2.75787 -0.00004 0.00000 -0.00108 -0.00114 2.75673 R8 2.04980 -0.00003 0.00000 0.00324 0.00412 2.05392 R9 3.96137 -0.00039 0.00000 0.11736 0.11742 4.07878 R10 2.04711 0.00000 0.00000 -0.00460 -0.00460 2.04251 R11 2.05900 0.00000 0.00000 0.00059 0.00059 2.05960 R12 2.55894 0.00002 0.00000 -0.00095 -0.00087 2.55807 R13 2.55814 0.00002 0.00000 -0.00127 -0.00092 2.55722 R14 2.06048 0.00000 0.00000 -0.00038 -0.00038 2.06011 R15 4.08057 -0.00008 0.00000 -0.01241 -0.01291 4.06766 R16 2.73726 0.00004 0.00000 0.00287 0.00328 2.74055 R17 2.05564 0.00000 0.00000 0.00045 0.00045 2.05609 R18 2.06001 0.00000 0.00000 0.00039 0.00039 2.06041 R19 2.74469 0.00001 0.00000 -0.00269 -0.00269 2.74200 R20 2.69462 -0.00006 0.00000 0.00020 0.00020 2.69482 A1 2.11741 0.00005 0.00000 0.00727 0.00725 2.12465 A2 2.14281 0.00006 0.00000 0.00733 0.00731 2.15012 A3 1.96282 -0.00003 0.00000 -0.01066 -0.01069 1.95213 A4 2.12162 -0.00026 0.00000 -0.00502 -0.00400 2.11762 A5 2.10258 0.00019 0.00000 0.00704 0.00795 2.11053 A6 2.05208 0.00005 0.00000 -0.00164 -0.00358 2.04850 A7 2.11196 -0.00053 0.00000 -0.02277 -0.02265 2.08930 A8 2.06122 0.00008 0.00000 0.00489 0.00256 2.06377 A9 2.10331 0.00044 0.00000 0.02516 0.02539 2.12870 A10 2.16331 0.00013 0.00000 -0.00815 -0.00926 2.15405 A11 1.70610 -0.00111 0.00000 -0.05304 -0.05413 1.65197 A12 2.13353 0.00000 0.00000 0.02200 0.02042 2.15395 A13 1.97845 -0.00010 0.00000 -0.02315 -0.02316 1.95530 A14 1.74384 0.00089 0.00000 0.18107 0.18001 1.92385 A15 2.04286 0.00003 0.00000 0.00203 0.00262 2.04548 A16 2.12218 -0.00006 0.00000 -0.00230 -0.00371 2.11848 A17 2.11814 0.00003 0.00000 0.00029 0.00087 2.11901 A18 2.12356 -0.00007 0.00000 -0.00417 -0.00500 2.11856 A19 2.04162 0.00004 0.00000 0.00101 0.00140 2.04302 A20 2.11796 0.00003 0.00000 0.00326 0.00365 2.12161 A21 2.09818 0.00000 0.00000 0.00220 0.00187 2.10005 A22 2.12728 0.00000 0.00000 -0.00071 -0.00056 2.12673 A23 2.05769 0.00000 0.00000 -0.00155 -0.00140 2.05630 A24 2.10865 0.00000 0.00000 0.00282 0.00214 2.11079 A25 2.12087 0.00000 0.00000 -0.00126 -0.00100 2.11987 A26 2.05366 0.00000 0.00000 -0.00164 -0.00138 2.05227 A27 2.11832 -0.00070 0.00000 -0.06564 -0.06862 2.04970 A28 1.98607 -0.00049 0.00000 -0.16782 -0.16424 1.82182 A29 2.27634 0.00005 0.00000 0.00725 0.00725 2.28359 D1 -3.06081 0.00022 0.00000 -0.06111 -0.06099 -3.12180 D2 -0.04822 0.00004 0.00000 -0.05770 -0.05781 -0.10603 D3 0.47413 0.00000 0.00000 -0.07123 -0.07112 0.40301 D4 -2.79646 -0.00018 0.00000 -0.06783 -0.06794 -2.86440 D5 -0.02396 -0.00017 0.00000 0.06989 0.07071 0.04675 D6 2.99406 -0.00029 0.00000 0.13849 0.13848 3.13253 D7 -3.04014 0.00000 0.00000 0.06595 0.06681 -2.97332 D8 -0.02212 -0.00013 0.00000 0.13455 0.13458 0.11246 D9 0.12340 0.00018 0.00000 -0.13744 -0.13722 -0.01382 D10 -3.01956 0.00022 0.00000 -0.11426 -0.11381 -3.13337 D11 3.14101 -0.00002 0.00000 -0.13445 -0.13423 3.00678 D12 -0.00195 0.00003 0.00000 -0.11127 -0.11082 -0.11277 D13 -0.37946 -0.00018 0.00000 0.14934 0.14899 -0.23047 D14 1.03945 -0.00075 0.00000 0.04256 0.04255 1.08199 D15 2.90584 -0.00043 0.00000 0.23523 0.23539 3.14124 D16 2.88868 -0.00003 0.00000 0.08062 0.08040 2.96908 D17 -1.97560 -0.00059 0.00000 -0.02616 -0.02604 -2.00164 D18 -0.10920 -0.00028 0.00000 0.16651 0.16680 0.05760 D19 0.03542 0.00015 0.00000 -0.07841 -0.07847 -0.04306 D20 -3.11706 0.00010 0.00000 -0.06755 -0.06780 3.09832 D21 3.05407 -0.00005 0.00000 -0.01369 -0.01268 3.04139 D22 -0.09841 -0.00010 0.00000 -0.00283 -0.00201 -0.10042 D23 -0.69785 -0.00009 0.00000 -0.24790 -0.24781 -0.94566 D24 -2.87562 0.00000 0.00000 -0.30681 -0.30801 3.09955 D25 0.01472 0.00006 0.00000 0.02470 0.02474 0.03946 D26 -3.13230 -0.00001 0.00000 0.00556 0.00552 -3.12679 D27 -3.12831 0.00011 0.00000 0.04888 0.04914 -3.07917 D28 0.00786 0.00004 0.00000 0.02974 0.02991 0.03778 D29 -0.02353 -0.00006 0.00000 -0.00952 -0.00935 -0.03288 D30 3.12577 -0.00005 0.00000 -0.00056 -0.00055 3.12522 D31 3.12943 -0.00001 0.00000 -0.02084 -0.02049 3.10894 D32 -0.00446 0.00000 0.00000 -0.01188 -0.01169 -0.01614 D33 -0.00204 -0.00004 0.00000 0.03832 0.03823 0.03619 D34 -3.13841 0.00002 0.00000 0.05674 0.05674 -3.08167 D35 3.13215 -0.00005 0.00000 0.02972 0.02978 -3.12126 D36 -0.00422 0.00001 0.00000 0.04814 0.04829 0.04406 D37 1.78082 0.00003 0.00000 0.23885 0.24032 2.02114 D38 2.34433 -0.00007 0.00000 0.16858 0.16711 2.51144 Item Value Threshold Converged? Maximum Force 0.001114 0.000450 NO RMS Force 0.000246 0.000300 YES Maximum Displacement 0.462874 0.001800 NO RMS Displacement 0.126338 0.001200 NO Predicted change in Energy=-3.860489D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.833064 1.199008 0.018246 2 6 0 -2.952881 1.508882 -0.710873 3 6 0 -3.182139 2.864298 -1.215105 4 6 0 -2.243624 3.830360 -1.006410 5 1 0 -3.634012 -0.561149 -0.873742 6 1 0 -1.648170 0.195382 0.378716 7 6 0 -3.879145 0.465999 -1.143442 8 6 0 -4.390246 3.116395 -1.992930 9 1 0 -1.417272 3.721394 -0.308850 10 6 0 -5.257720 2.121138 -2.289857 11 6 0 -4.981916 0.760297 -1.871259 12 1 0 -4.562471 4.140885 -2.323404 13 1 0 -6.168481 2.303319 -2.856550 14 1 0 -5.681539 -0.015563 -2.183292 15 8 0 -0.700385 2.820204 -2.127432 16 8 0 -0.529571 0.233112 -2.478229 17 16 0 -0.388524 1.453271 -1.753730 18 1 0 -1.259436 1.936897 0.567257 19 1 0 -2.350767 4.848821 -1.352091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371724 0.000000 3 C 2.472721 1.464228 0.000000 4 C 2.853506 2.445332 1.362953 0.000000 5 H 2.671555 2.185290 3.471945 4.608268 0.000000 6 H 1.082307 2.148198 3.466473 3.935251 2.466690 7 C 2.464401 1.460371 2.498558 3.743345 1.089891 8 C 3.776293 2.508743 1.458797 2.467986 3.917755 9 H 2.577268 2.723037 2.161173 1.086886 4.855226 10 C 4.231540 2.860127 2.452634 3.695057 3.440417 11 C 3.698373 2.454354 2.845444 4.203747 2.134972 12 H 4.646249 3.481160 2.182503 2.684763 5.007263 13 H 5.317875 3.946535 3.453589 4.599932 4.308160 14 H 4.597034 3.455073 3.934208 5.291072 2.490975 15 O 2.918077 2.966470 2.644501 2.158400 4.648812 16 O 2.977321 3.259382 3.943949 4.247872 3.583682 17 S 2.300271 2.768858 3.175751 3.106515 3.919879 18 H 1.083948 2.164387 2.780948 2.651463 3.735683 19 H 3.932807 3.453823 2.155986 1.080850 5.580619 6 7 8 9 10 6 H 0.000000 7 C 2.714305 0.000000 8 C 4.655750 2.829744 0.000000 9 H 3.599837 4.165929 3.469975 0.000000 10 C 4.884533 2.440127 1.353223 4.608063 0.000000 11 C 4.061450 1.353673 2.432298 4.890389 1.450234 12 H 5.600143 3.919698 1.090162 3.758547 2.136322 13 H 5.945045 3.398756 2.137534 5.574558 1.088033 14 H 4.782934 2.135841 3.393058 5.971797 2.180934 15 O 3.750835 4.076154 3.704173 2.152513 4.613499 16 O 3.068358 3.613245 4.842897 4.202658 5.094655 17 S 2.777826 3.678531 4.340159 2.879303 4.943940 18 H 1.794307 3.457298 4.212807 1.994218 4.917654 19 H 5.014362 4.646353 2.751627 1.797457 4.095123 11 12 13 14 15 11 C 0.000000 12 H 3.436385 0.000000 13 H 2.181663 2.498031 0.000000 14 H 1.090320 4.306740 2.463251 0.000000 15 O 4.758187 4.086357 5.540655 5.732067 0.000000 16 O 4.524346 5.617735 6.018820 5.166392 2.616349 17 S 4.646856 4.996962 5.945308 5.509810 1.451005 18 H 4.602999 4.911570 5.996285 5.561710 2.890349 19 H 4.889632 2.517193 4.828863 5.953753 2.727673 16 17 18 19 16 O 0.000000 17 S 1.426036 0.000000 18 H 3.565189 2.525740 0.000000 19 H 5.088193 3.942267 3.654339 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701705 -0.525024 1.547736 2 6 0 -0.458760 -0.333902 0.841746 3 6 0 -0.825185 0.984930 0.321768 4 6 0 0.023632 2.037680 0.491677 5 1 0 -0.947260 -2.460901 0.728894 6 1 0 0.987797 -1.500388 1.919495 7 6 0 -1.293403 -1.466065 0.448983 8 6 0 -2.069266 1.109442 -0.429795 9 1 0 0.872504 2.018713 1.170188 10 6 0 -2.846691 0.032624 -0.689192 11 6 0 -2.435415 -1.288841 -0.255879 12 1 0 -2.343999 2.107301 -0.772218 13 1 0 -3.783380 0.119017 -1.235970 14 1 0 -3.066601 -2.131923 -0.538041 15 8 0 1.628016 1.155084 -0.650982 16 8 0 2.031420 -1.410891 -0.964541 17 16 0 2.074709 -0.169913 -0.263342 18 1 0 1.216521 0.272863 2.070502 19 1 0 -0.186111 3.035308 0.132536 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6848808 0.8091796 0.6757926 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 340.9353287369 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999538 0.013187 -0.000664 -0.027388 Ang= 3.48 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) = -0.275051337519E-02 A.U. after 17 cycles NFock= 16 Conv=0.36D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002126710 -0.000508875 0.002715575 2 6 0.001469252 -0.002033144 -0.002760818 3 6 0.000061035 0.001480776 0.004615116 4 6 -0.006542417 0.004428886 0.007886285 5 1 -0.000635833 0.000130736 0.001304594 6 1 0.000172369 -0.001128661 -0.000832863 7 6 -0.000707544 -0.000282035 -0.000431425 8 6 -0.000713698 -0.000169219 -0.000932882 9 1 -0.000092350 0.001405909 -0.000704556 10 6 -0.000033618 0.000851357 0.000263579 11 6 0.000730681 -0.000633432 -0.000572959 12 1 0.000095453 -0.000008833 0.000021166 13 1 0.000043180 -0.000072333 -0.000070367 14 1 -0.000136880 0.000114024 0.000181773 15 8 0.003833612 -0.004165878 0.001998611 16 8 -0.000216574 -0.000172310 -0.000350951 17 16 0.003695864 0.001655082 -0.007302733 18 1 -0.000834846 0.000618384 0.001252272 19 1 0.001939025 -0.001510433 -0.006279416 ------------------------------------------------------------------- Cartesian Forces: Max 0.007886285 RMS 0.002439420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.012596217 RMS 0.003231042 Search for a saddle point. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.08744 0.00468 0.00801 0.00890 0.01116 Eigenvalues --- 0.01669 0.01688 0.01958 0.02272 0.02279 Eigenvalues --- 0.02503 0.02724 0.02861 0.03038 0.03230 Eigenvalues --- 0.03717 0.06315 0.07901 0.07999 0.08473 Eigenvalues --- 0.09537 0.10288 0.10806 0.10942 0.11158 Eigenvalues --- 0.11261 0.13777 0.14843 0.15004 0.16449 Eigenvalues --- 0.19375 0.22331 0.24605 0.26262 0.26369 Eigenvalues --- 0.26799 0.27126 0.27487 0.27997 0.28067 Eigenvalues --- 0.29686 0.40612 0.41512 0.43161 0.46040 Eigenvalues --- 0.49276 0.58322 0.63687 0.66313 0.70472 Eigenvalues --- 0.83063 Eigenvectors required to have negative eigenvalues: R9 D13 D3 D16 R19 1 0.67275 0.26939 -0.26464 0.24594 -0.20652 D4 R1 R15 A28 R6 1 -0.20500 -0.15887 0.14702 0.14530 -0.13508 RFO step: Lambda0=2.209555041D-03 Lambda=-5.44513062D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06942012 RMS(Int)= 0.00380499 Iteration 2 RMS(Cart)= 0.00450984 RMS(Int)= 0.00040291 Iteration 3 RMS(Cart)= 0.00002643 RMS(Int)= 0.00040244 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00040244 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59218 -0.00038 0.00000 0.00841 0.00841 2.60060 R2 2.04526 0.00080 0.00000 0.00148 0.00148 2.04674 R3 2.04836 0.00061 0.00000 -0.00017 -0.00017 2.04819 R4 2.76699 0.00369 0.00000 -0.00898 -0.00907 2.75792 R5 2.75970 0.00076 0.00000 -0.00149 -0.00158 2.75813 R6 2.57561 0.00224 0.00000 0.01356 0.01356 2.58917 R7 2.75673 0.00118 0.00000 -0.00089 -0.00089 2.75584 R8 2.05392 0.00020 0.00000 -0.00363 -0.00351 2.05041 R9 4.07878 0.00745 0.00000 -0.12131 -0.12107 3.95771 R10 2.04251 0.00039 0.00000 0.00478 0.00478 2.04729 R11 2.05960 0.00006 0.00000 -0.00032 -0.00032 2.05928 R12 2.55807 -0.00058 0.00000 0.00172 0.00172 2.55979 R13 2.55722 -0.00066 0.00000 0.00161 0.00170 2.55893 R14 2.06011 -0.00003 0.00000 0.00021 0.00021 2.06032 R15 4.06766 0.00154 0.00000 0.00480 0.00450 4.07216 R16 2.74055 -0.00019 0.00000 -0.00411 -0.00402 2.73652 R17 2.05609 -0.00001 0.00000 -0.00038 -0.00038 2.05571 R18 2.06041 -0.00005 0.00000 -0.00031 -0.00031 2.06010 R19 2.74200 -0.00262 0.00000 0.00563 0.00563 2.74763 R20 2.69482 0.00035 0.00000 0.00121 0.00121 2.69603 A1 2.12465 -0.00043 0.00000 -0.00821 -0.00834 2.11632 A2 2.15012 -0.00051 0.00000 -0.00947 -0.00960 2.14052 A3 1.95213 0.00074 0.00000 0.00910 0.00897 1.96110 A4 2.11762 0.00285 0.00000 0.00144 0.00169 2.11930 A5 2.11053 -0.00246 0.00000 -0.00618 -0.00599 2.10455 A6 2.04850 -0.00019 0.00000 0.00430 0.00384 2.05234 A7 2.08930 0.00837 0.00000 0.01660 0.01631 2.10562 A8 2.06377 -0.00193 0.00000 -0.00056 -0.00134 2.06244 A9 2.12870 -0.00643 0.00000 -0.01866 -0.01883 2.10988 A10 2.15405 0.00056 0.00000 0.01052 0.01008 2.16413 A11 1.65197 0.01232 0.00000 0.03462 0.03366 1.68563 A12 2.15395 -0.00275 0.00000 -0.01852 -0.01976 2.13419 A13 1.95530 0.00244 0.00000 0.01794 0.01835 1.97364 A14 1.92385 -0.01197 0.00000 -0.13109 -0.13203 1.79181 A15 2.04548 -0.00047 0.00000 -0.00150 -0.00136 2.04411 A16 2.11848 0.00066 0.00000 0.00246 0.00209 2.12056 A17 2.11901 -0.00017 0.00000 -0.00065 -0.00052 2.11849 A18 2.11856 0.00130 0.00000 0.00373 0.00355 2.12211 A19 2.04302 -0.00074 0.00000 -0.00046 -0.00039 2.04263 A20 2.12161 -0.00056 0.00000 -0.00327 -0.00319 2.11841 A21 2.10005 0.00018 0.00000 -0.00153 -0.00160 2.09845 A22 2.12673 -0.00003 0.00000 0.00002 0.00005 2.12678 A23 2.05630 -0.00015 0.00000 0.00158 0.00161 2.05791 A24 2.11079 -0.00004 0.00000 -0.00159 -0.00178 2.10901 A25 2.11987 0.00009 0.00000 0.00029 0.00036 2.12023 A26 2.05227 -0.00003 0.00000 0.00153 0.00160 2.05387 A27 2.04970 0.01260 0.00000 0.06052 0.05908 2.10877 A28 1.82182 0.01033 0.00000 0.09698 0.09852 1.92035 A29 2.28359 -0.00072 0.00000 -0.00862 -0.00862 2.27497 D1 -3.12180 -0.00019 0.00000 0.04193 0.04199 -3.07982 D2 -0.10603 0.00177 0.00000 0.03799 0.03798 -0.06805 D3 0.40301 0.00032 0.00000 0.06816 0.06818 0.47119 D4 -2.86440 0.00227 0.00000 0.06423 0.06417 -2.80023 D5 0.04675 0.00229 0.00000 -0.02282 -0.02237 0.02439 D6 3.13253 0.00214 0.00000 -0.07554 -0.07560 3.05693 D7 -2.97332 0.00057 0.00000 -0.01830 -0.01779 -2.99111 D8 0.11246 0.00042 0.00000 -0.07102 -0.07103 0.04143 D9 -0.01382 -0.00096 0.00000 0.07595 0.07607 0.06225 D10 -3.13337 -0.00192 0.00000 0.06018 0.06039 -3.07298 D11 3.00678 0.00115 0.00000 0.07201 0.07209 3.07887 D12 -0.11277 0.00018 0.00000 0.05623 0.05641 -0.05636 D13 -0.23047 0.00113 0.00000 -0.12565 -0.12590 -0.35637 D14 1.08199 0.00621 0.00000 -0.03636 -0.03634 1.04565 D15 3.14124 -0.00057 0.00000 -0.18462 -0.18438 2.95686 D16 2.96908 0.00112 0.00000 -0.07157 -0.07182 2.89726 D17 -2.00164 0.00619 0.00000 0.01773 0.01774 -1.98391 D18 0.05760 -0.00058 0.00000 -0.13053 -0.13030 -0.07270 D19 -0.04306 -0.00078 0.00000 0.04466 0.04461 0.00155 D20 3.09832 -0.00029 0.00000 0.03625 0.03610 3.13442 D21 3.04139 -0.00043 0.00000 -0.00811 -0.00758 3.03382 D22 -0.10042 0.00005 0.00000 -0.01652 -0.01608 -0.11650 D23 -0.94566 -0.00003 0.00000 0.11521 0.11579 -0.82987 D24 3.09955 0.00124 0.00000 0.16942 0.16802 -3.01561 D25 0.03946 -0.00064 0.00000 -0.01224 -0.01222 0.02724 D26 -3.12679 0.00027 0.00000 -0.00107 -0.00109 -3.12787 D27 -3.07917 -0.00164 0.00000 -0.02867 -0.02856 -3.10772 D28 0.03778 -0.00073 0.00000 -0.01750 -0.01742 0.02035 D29 -0.03288 0.00040 0.00000 0.00046 0.00055 -0.03233 D30 3.12522 0.00034 0.00000 -0.00478 -0.00476 3.12046 D31 3.10894 -0.00011 0.00000 0.00925 0.00943 3.11836 D32 -0.01614 -0.00017 0.00000 0.00401 0.00411 -0.01203 D33 0.03619 0.00038 0.00000 -0.01783 -0.01786 0.01834 D34 -3.08167 -0.00049 0.00000 -0.02856 -0.02856 -3.11024 D35 -3.12126 0.00044 0.00000 -0.01281 -0.01276 -3.13402 D36 0.04406 -0.00043 0.00000 -0.02355 -0.02347 0.02059 D37 2.02114 -0.00029 0.00000 -0.09982 -0.10041 1.92072 D38 2.51144 0.00010 0.00000 -0.05732 -0.05672 2.45472 Item Value Threshold Converged? Maximum Force 0.012596 0.000450 NO RMS Force 0.003231 0.000300 NO Maximum Displacement 0.247231 0.001800 NO RMS Displacement 0.070312 0.001200 NO Predicted change in Energy=-2.137696D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.818961 1.166987 0.003446 2 6 0 -2.959480 1.497376 -0.692198 3 6 0 -3.184643 2.852575 -1.184805 4 6 0 -2.245839 3.831356 -0.990144 5 1 0 -3.697963 -0.555733 -0.776829 6 1 0 -1.628109 0.148475 0.318551 7 6 0 -3.906546 0.464101 -1.099211 8 6 0 -4.364767 3.099692 -2.005146 9 1 0 -1.472844 3.787987 -0.229954 10 6 0 -5.237676 2.109907 -2.308479 11 6 0 -4.994105 0.757542 -1.851543 12 1 0 -4.518592 4.119939 -2.357474 13 1 0 -6.129471 2.293372 -2.903814 14 1 0 -5.708052 -0.012354 -2.144770 15 8 0 -0.690419 2.880391 -2.020949 16 8 0 -0.562361 0.335327 -2.605427 17 16 0 -0.379956 1.481314 -1.775459 18 1 0 -1.258210 1.890236 0.584148 19 1 0 -2.303370 4.794460 -1.482920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376176 0.000000 3 C 2.473506 1.459426 0.000000 4 C 2.875467 2.458763 1.370130 0.000000 5 H 2.665941 2.183524 3.470807 4.626090 0.000000 6 H 1.083089 2.147952 3.463385 3.957005 2.445416 7 C 2.463313 1.459538 2.496653 3.756094 1.089724 8 C 3.775039 2.503215 1.458328 2.460775 3.913505 9 H 2.654037 2.769595 2.171863 1.085031 4.911021 10 C 4.233404 2.859675 2.455432 3.694926 3.438358 11 C 3.700023 2.455837 2.847430 4.212280 2.135342 12 H 4.645630 3.475890 2.181923 2.668010 5.003377 13 H 5.319906 3.946353 3.455389 4.594575 4.307400 14 H 4.596815 3.455995 3.936616 5.300394 2.491381 15 O 2.882279 2.971018 2.630791 2.094331 4.732875 16 O 3.012792 3.279784 3.902700 4.203029 3.737614 17 S 2.309554 2.797795 3.177341 3.101763 4.019452 18 H 1.083857 2.162803 2.786833 2.687333 3.713141 19 H 3.950000 3.453474 2.153238 1.083378 5.573869 6 7 8 9 10 6 H 0.000000 7 C 2.702025 0.000000 8 C 4.647424 2.824363 0.000000 9 H 3.683886 4.210312 3.462408 0.000000 10 C 4.876216 2.437810 1.354125 4.616295 0.000000 11 C 4.050951 1.354584 2.430088 4.920612 1.448105 12 H 5.593615 3.914458 1.090275 3.730028 2.135348 13 H 5.936875 3.397679 2.138209 5.573829 1.087833 14 H 4.768621 2.136733 3.392454 6.003840 2.179919 15 O 3.716973 4.126927 3.680921 2.154897 4.621024 16 O 3.117752 3.669992 4.739235 4.288673 5.009579 17 S 2.778349 3.732140 4.307043 2.983912 4.927137 18 H 1.800305 3.446918 4.221129 2.076124 4.924602 19 H 5.028564 4.633510 2.719249 1.809056 4.061838 11 12 13 14 15 11 C 0.000000 12 H 3.433335 0.000000 13 H 2.180620 2.495950 0.000000 14 H 1.090157 4.305334 2.463760 0.000000 15 O 4.801760 4.037900 5.541419 5.793095 0.000000 16 O 4.515192 5.480560 5.908950 5.177955 2.614453 17 S 4.671189 4.942609 5.915196 5.545813 1.453983 18 H 4.601359 4.924918 6.004797 5.555892 2.844173 19 H 4.865454 2.475285 4.786798 5.927509 2.560224 16 17 18 19 16 O 0.000000 17 S 1.426676 0.000000 18 H 3.615983 2.550743 0.000000 19 H 4.916808 3.842139 3.714788 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.690650 -0.587619 1.539963 2 6 0 -0.479696 -0.342601 0.858702 3 6 0 -0.797671 0.986162 0.345666 4 6 0 0.080852 2.025280 0.505938 5 1 0 -1.088995 -2.439110 0.824360 6 1 0 0.950301 -1.585969 1.870058 7 6 0 -1.366542 -1.440690 0.487280 8 6 0 -2.004363 1.143217 -0.458043 9 1 0 0.867478 2.044928 1.253014 10 6 0 -2.818232 0.095152 -0.727917 11 6 0 -2.482653 -1.230317 -0.250918 12 1 0 -2.227788 2.144898 -0.826034 13 1 0 -3.729491 0.211037 -1.310633 14 1 0 -3.151547 -2.048832 -0.517482 15 8 0 1.675743 1.153811 -0.534777 16 8 0 1.953824 -1.389019 -1.075198 17 16 0 2.077519 -0.218147 -0.269491 18 1 0 1.214345 0.180289 2.097463 19 1 0 -0.045209 2.973265 -0.003121 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6751609 0.8077708 0.6800578 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 340.9672398050 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999887 -0.008731 0.000939 0.012209 Ang= -1.72 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) = -0.500257079290E-02 A.U. after 16 cycles NFock= 15 Conv=0.95D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000221075 -0.000115989 -0.000208356 2 6 0.000960240 -0.000227836 -0.000592722 3 6 0.000210346 0.000522218 0.001693732 4 6 -0.001808162 0.000132078 0.000482011 5 1 -0.000331497 0.000092561 0.000511743 6 1 0.000151352 -0.000088063 -0.000242089 7 6 -0.000149598 0.000027019 -0.000112941 8 6 -0.000089537 0.000018019 -0.000278940 9 1 -0.000317298 0.000250955 -0.000035578 10 6 -0.000033588 0.000269965 0.000099708 11 6 0.000321750 -0.000255682 -0.000216446 12 1 0.000009768 0.000006050 -0.000007560 13 1 0.000047158 -0.000026232 -0.000087715 14 1 -0.000067776 0.000023095 0.000089400 15 8 0.000967421 0.000084302 0.001634737 16 8 -0.000389764 -0.000044072 0.000271820 17 16 0.000047078 0.000228485 -0.001632748 18 1 -0.000019809 -0.000042405 -0.000006012 19 1 0.000712990 -0.000854467 -0.001362044 ------------------------------------------------------------------- Cartesian Forces: Max 0.001808162 RMS 0.000575454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001302165 RMS 0.000349946 Search for a saddle point. Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08403 0.00418 0.00795 0.00886 0.01116 Eigenvalues --- 0.01658 0.01724 0.01939 0.02255 0.02277 Eigenvalues --- 0.02460 0.02724 0.02830 0.03038 0.03217 Eigenvalues --- 0.03712 0.06306 0.07896 0.08064 0.08545 Eigenvalues --- 0.09573 0.10289 0.10807 0.10944 0.11159 Eigenvalues --- 0.11263 0.13809 0.14846 0.15025 0.16490 Eigenvalues --- 0.19404 0.22236 0.24578 0.26266 0.26375 Eigenvalues --- 0.26799 0.27142 0.27491 0.27994 0.28067 Eigenvalues --- 0.29699 0.40616 0.41535 0.43170 0.46044 Eigenvalues --- 0.49287 0.58350 0.63705 0.66313 0.70478 Eigenvalues --- 0.83117 Eigenvectors required to have negative eigenvalues: R9 D3 D13 D16 D4 1 0.66896 -0.26888 0.26584 0.24466 -0.20941 R19 R1 R15 A28 A29 1 -0.20657 -0.15899 0.14799 0.13638 0.13629 RFO step: Lambda0=5.832574359D-06 Lambda=-1.01807179D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07002676 RMS(Int)= 0.00350112 Iteration 2 RMS(Cart)= 0.00703483 RMS(Int)= 0.00036143 Iteration 3 RMS(Cart)= 0.00004548 RMS(Int)= 0.00036087 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00036087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60060 -0.00025 0.00000 -0.00514 -0.00514 2.59546 R2 2.04674 0.00004 0.00000 -0.00077 -0.00077 2.04597 R3 2.04819 -0.00004 0.00000 -0.00030 -0.00030 2.04790 R4 2.75792 0.00026 0.00000 0.00240 0.00225 2.76017 R5 2.75813 0.00011 0.00000 0.00299 0.00288 2.76101 R6 2.58917 -0.00078 0.00000 -0.00610 -0.00610 2.58307 R7 2.75584 0.00018 0.00000 0.00383 0.00380 2.75964 R8 2.05041 -0.00008 0.00000 -0.00114 -0.00055 2.04986 R9 3.95771 0.00020 0.00000 0.01254 0.01236 3.97007 R10 2.04729 -0.00018 0.00000 -0.00146 -0.00146 2.04583 R11 2.05928 0.00000 0.00000 -0.00021 -0.00021 2.05907 R12 2.55979 -0.00011 0.00000 -0.00164 -0.00160 2.55819 R13 2.55893 -0.00014 0.00000 -0.00173 -0.00162 2.55731 R14 2.06032 0.00001 0.00000 0.00018 0.00018 2.06050 R15 4.07216 -0.00008 0.00000 -0.00508 -0.00521 4.06696 R16 2.73652 0.00012 0.00000 0.00161 0.00176 2.73828 R17 2.05571 0.00000 0.00000 -0.00003 -0.00003 2.05567 R18 2.06010 0.00000 0.00000 -0.00007 -0.00007 2.06003 R19 2.74763 -0.00048 0.00000 -0.00576 -0.00576 2.74187 R20 2.69603 -0.00007 0.00000 -0.00224 -0.00224 2.69379 A1 2.11632 0.00002 0.00000 0.00243 0.00235 2.11867 A2 2.14052 0.00004 0.00000 0.00383 0.00376 2.14428 A3 1.96110 0.00001 0.00000 0.00118 0.00111 1.96220 A4 2.11930 0.00040 0.00000 0.00443 0.00475 2.12405 A5 2.10455 -0.00027 0.00000 -0.00376 -0.00346 2.10109 A6 2.05234 -0.00013 0.00000 -0.00071 -0.00134 2.05101 A7 2.10562 0.00048 0.00000 0.00837 0.00858 2.11420 A8 2.06244 -0.00002 0.00000 -0.00081 -0.00141 2.06102 A9 2.10988 -0.00048 0.00000 -0.00930 -0.00905 2.10082 A10 2.16413 -0.00001 0.00000 -0.00086 -0.00122 2.16291 A11 1.68563 0.00083 0.00000 0.02785 0.02799 1.71361 A12 2.13419 0.00010 0.00000 0.00336 0.00333 2.13752 A13 1.97364 -0.00001 0.00000 0.00277 0.00254 1.97619 A14 1.79181 -0.00130 0.00000 -0.05686 -0.05682 1.73500 A15 2.04411 -0.00005 0.00000 -0.00186 -0.00165 2.04247 A16 2.12056 0.00011 0.00000 0.00300 0.00255 2.12312 A17 2.11849 -0.00006 0.00000 -0.00110 -0.00089 2.11760 A18 2.12211 0.00005 0.00000 0.00206 0.00177 2.12387 A19 2.04263 -0.00003 0.00000 -0.00176 -0.00162 2.04101 A20 2.11841 -0.00002 0.00000 -0.00032 -0.00018 2.11823 A21 2.09845 0.00000 0.00000 -0.00027 -0.00038 2.09806 A22 2.12678 0.00001 0.00000 0.00086 0.00091 2.12769 A23 2.05791 -0.00001 0.00000 -0.00055 -0.00049 2.05741 A24 2.10901 0.00002 0.00000 -0.00018 -0.00039 2.10862 A25 2.12023 0.00000 0.00000 0.00085 0.00093 2.12116 A26 2.05387 -0.00002 0.00000 -0.00056 -0.00048 2.05340 A27 2.10877 0.00043 0.00000 0.01111 0.01066 2.11943 A28 1.92035 0.00076 0.00000 0.08013 0.08123 2.00158 A29 2.27497 0.00018 0.00000 0.00424 0.00424 2.27920 D1 -3.07982 0.00024 0.00000 0.02185 0.02191 -3.05791 D2 -0.06805 0.00027 0.00000 0.02140 0.02136 -0.04669 D3 0.47119 0.00000 0.00000 -0.00077 -0.00074 0.47046 D4 -2.80023 0.00003 0.00000 -0.00123 -0.00128 -2.80151 D5 0.02439 -0.00013 0.00000 -0.05537 -0.05527 -0.03088 D6 3.05693 -0.00039 0.00000 -0.07396 -0.07392 2.98301 D7 -2.99111 -0.00015 0.00000 -0.05470 -0.05457 -3.04568 D8 0.04143 -0.00042 0.00000 -0.07328 -0.07322 -0.03179 D9 0.06225 0.00038 0.00000 0.07050 0.07053 0.13278 D10 -3.07298 0.00028 0.00000 0.06241 0.06248 -3.01050 D11 3.07887 0.00045 0.00000 0.07045 0.07046 -3.13386 D12 -0.05636 0.00036 0.00000 0.06235 0.06241 0.00605 D13 -0.35637 -0.00039 0.00000 -0.02302 -0.02298 -0.37935 D14 1.04565 0.00002 0.00000 -0.01418 -0.01425 1.03140 D15 2.95686 -0.00097 0.00000 -0.06328 -0.06330 2.89356 D16 2.89726 -0.00015 0.00000 -0.00450 -0.00443 2.89283 D17 -1.98391 0.00026 0.00000 0.00434 0.00431 -1.97960 D18 -0.07270 -0.00072 0.00000 -0.04476 -0.04475 -0.11745 D19 0.00155 0.00023 0.00000 0.03941 0.03944 0.04099 D20 3.13442 0.00018 0.00000 0.03615 0.03613 -3.11264 D21 3.03382 0.00003 0.00000 0.02193 0.02208 3.05590 D22 -0.11650 -0.00003 0.00000 0.01867 0.01878 -0.09772 D23 -0.82987 0.00103 0.00000 0.16655 0.16622 -0.66365 D24 -3.01561 0.00103 0.00000 0.17007 0.17026 -2.84536 D25 0.02724 -0.00009 0.00000 -0.01420 -0.01423 0.01301 D26 -3.12787 -0.00001 0.00000 -0.00515 -0.00519 -3.13306 D27 -3.10772 -0.00019 0.00000 -0.02263 -0.02262 -3.13034 D28 0.02035 -0.00010 0.00000 -0.01359 -0.01358 0.00677 D29 -0.03233 0.00003 0.00000 0.00961 0.00963 -0.02270 D30 3.12046 -0.00003 0.00000 0.00512 0.00510 3.12556 D31 3.11836 0.00009 0.00000 0.01302 0.01309 3.13145 D32 -0.01203 0.00003 0.00000 0.00854 0.00856 -0.00347 D33 0.01834 -0.00011 0.00000 -0.02323 -0.02328 -0.00494 D34 -3.11024 -0.00019 0.00000 -0.03195 -0.03198 3.14097 D35 -3.13402 -0.00005 0.00000 -0.01891 -0.01892 3.13025 D36 0.02059 -0.00013 0.00000 -0.02763 -0.02762 -0.00703 D37 1.92072 -0.00061 0.00000 -0.17009 -0.16816 1.75256 D38 2.45472 -0.00034 0.00000 -0.12946 -0.13139 2.32333 Item Value Threshold Converged? Maximum Force 0.001302 0.000450 NO RMS Force 0.000350 0.000300 NO Maximum Displacement 0.256692 0.001800 NO RMS Displacement 0.071475 0.001200 NO Predicted change in Energy=-5.868617D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.810317 1.144535 -0.006158 2 6 0 -2.961297 1.489400 -0.671513 3 6 0 -3.183088 2.844341 -1.169859 4 6 0 -2.263667 3.833843 -0.960168 5 1 0 -3.765161 -0.540970 -0.662432 6 1 0 -1.616989 0.122327 0.293695 7 6 0 -3.934285 0.465297 -1.044628 8 6 0 -4.334258 3.077979 -2.037507 9 1 0 -1.520011 3.811887 -0.170766 10 6 0 -5.207197 2.089724 -2.341923 11 6 0 -5.000594 0.750606 -1.828330 12 1 0 -4.466328 4.090007 -2.421258 13 1 0 -6.073940 2.263297 -2.975934 14 1 0 -5.729724 -0.013188 -2.099155 15 8 0 -0.627616 2.930011 -1.919377 16 8 0 -0.672437 0.449868 -2.741262 17 16 0 -0.388049 1.502254 -1.822767 18 1 0 -1.218845 1.858765 0.554593 19 1 0 -2.287561 4.772967 -1.498231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373457 0.000000 3 C 2.475488 1.460618 0.000000 4 C 2.889298 2.463012 1.366902 0.000000 5 H 2.663276 2.183731 3.472265 4.634881 0.000000 6 H 1.082680 2.146550 3.464681 3.970607 2.443110 7 C 2.459883 1.461063 2.497965 3.761010 1.089610 8 C 3.772912 2.504905 1.460340 2.453433 3.912991 9 H 2.688148 2.778849 2.167985 1.084741 4.922378 10 C 4.229418 2.862643 2.457682 3.689928 3.438126 11 C 3.695045 2.458205 2.849673 4.213172 2.133959 12 H 4.643588 3.477051 2.182748 2.655583 5.003105 13 H 5.315043 3.949408 3.457824 4.587822 4.306584 14 H 4.591591 3.458340 3.938834 5.301933 2.490428 15 O 2.871779 3.013071 2.664499 2.100871 4.844772 16 O 3.042717 3.256282 3.808697 4.141932 3.855936 17 S 2.334711 2.819070 3.168552 3.114214 4.114125 18 H 1.083700 2.162385 2.793447 2.699461 3.704539 19 H 3.952159 3.452419 2.151603 1.082606 5.578511 6 7 8 9 10 6 H 0.000000 7 C 2.697887 0.000000 8 C 4.642621 2.823454 0.000000 9 H 3.719944 4.218058 3.455912 0.000000 10 C 4.868956 2.437631 1.353270 4.612495 0.000000 11 C 4.043081 1.353737 2.429902 4.922745 1.449034 12 H 5.588577 3.913656 1.090370 3.717910 2.134552 13 H 5.927785 3.397186 2.137954 5.568247 1.087814 14 H 4.760113 2.136487 3.392115 6.005961 2.180416 15 O 3.709399 4.215929 3.711474 2.152142 4.675168 16 O 3.195375 3.676746 4.561926 4.316133 4.838662 17 S 2.809608 3.775787 4.254595 3.056934 4.882503 18 H 1.800501 3.445704 4.232170 2.105120 4.934583 19 H 5.028828 4.633948 2.711599 1.809688 4.054119 11 12 13 14 15 11 C 0.000000 12 H 3.433453 0.000000 13 H 2.181124 2.495786 0.000000 14 H 1.090119 4.305360 2.463658 0.000000 15 O 4.886822 4.041434 5.587778 5.892898 0.000000 16 O 4.433602 5.267507 5.702616 5.118874 2.613162 17 S 4.673390 4.866931 5.851353 5.559356 1.450936 18 H 4.605211 4.937639 6.016662 5.558293 2.760009 19 H 4.863013 2.462812 4.776894 5.925949 2.515803 16 17 18 19 16 O 0.000000 17 S 1.425492 0.000000 18 H 3.625771 2.543454 0.000000 19 H 4.779428 3.796186 3.721399 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.669977 -0.637729 1.546759 2 6 0 -0.495632 -0.337630 0.885184 3 6 0 -0.755515 0.998668 0.355870 4 6 0 0.141371 2.015133 0.531408 5 1 0 -1.249299 -2.386066 0.952842 6 1 0 0.891283 -1.647141 1.869729 7 6 0 -1.446831 -1.394053 0.547697 8 6 0 -1.920581 1.182556 -0.505175 9 1 0 0.893099 2.030948 1.313276 10 6 0 -2.771968 0.166104 -0.775921 11 6 0 -2.527505 -1.154369 -0.231597 12 1 0 -2.081229 2.181188 -0.912404 13 1 0 -3.648926 0.302700 -1.404910 14 1 0 -3.240309 -1.942167 -0.475817 15 8 0 1.789561 1.127651 -0.422271 16 8 0 1.797506 -1.372584 -1.182123 17 16 0 2.065035 -0.291011 -0.292936 18 1 0 1.249251 0.104425 2.083466 19 1 0 0.089128 2.939681 -0.029410 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6559729 0.8089755 0.6896245 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0054158489 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999830 -0.005862 -0.000170 0.017459 Ang= -2.11 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) = -0.537693039723E-02 A.U. after 17 cycles NFock= 16 Conv=0.44D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000542 0.000255371 0.000338358 2 6 -0.000167128 -0.000193469 -0.000189096 3 6 -0.000828657 -0.000579002 -0.000875734 4 6 0.001470491 0.000672528 0.000720289 5 1 0.000055729 0.000009735 -0.000016293 6 1 0.000038758 0.000059738 -0.000173896 7 6 0.000056658 -0.000101853 0.000034872 8 6 0.000093517 -0.000059142 0.000247499 9 1 -0.000043115 0.000062789 0.000271257 10 6 -0.000086979 -0.000220225 0.000025927 11 6 -0.000131807 0.000173989 -0.000073283 12 1 0.000012202 -0.000013951 -0.000008467 13 1 0.000015599 -0.000007562 -0.000001460 14 1 0.000015062 0.000013514 -0.000013534 15 8 -0.000029909 -0.000126406 -0.000636420 16 8 0.000029212 0.000089275 0.000033590 17 16 0.000043539 -0.000444271 0.000297294 18 1 -0.000032129 0.000025422 -0.000011884 19 1 -0.000511585 0.000383522 0.000030981 ------------------------------------------------------------------- Cartesian Forces: Max 0.001470491 RMS 0.000341609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001216239 RMS 0.000243287 Search for a saddle point. Step number 6 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07244 0.00497 0.00788 0.00892 0.01114 Eigenvalues --- 0.01510 0.01660 0.01938 0.02241 0.02275 Eigenvalues --- 0.02449 0.02720 0.02791 0.03038 0.03198 Eigenvalues --- 0.03716 0.06306 0.07865 0.07996 0.08546 Eigenvalues --- 0.09573 0.10287 0.10807 0.10944 0.11159 Eigenvalues --- 0.11263 0.13813 0.14847 0.15029 0.16499 Eigenvalues --- 0.19405 0.22176 0.24563 0.26267 0.26375 Eigenvalues --- 0.26797 0.27142 0.27491 0.27998 0.28067 Eigenvalues --- 0.29709 0.40628 0.41546 0.43176 0.46051 Eigenvalues --- 0.49297 0.58448 0.63711 0.66340 0.70485 Eigenvalues --- 0.83257 Eigenvectors required to have negative eigenvalues: R9 D3 D13 D16 D4 1 0.65089 -0.28701 0.24851 0.23544 -0.22565 R19 R15 R1 D2 A29 1 -0.20610 0.16092 -0.15929 0.15086 0.14715 RFO step: Lambda0=2.658807357D-06 Lambda=-6.45243185D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01264736 RMS(Int)= 0.00010408 Iteration 2 RMS(Cart)= 0.00020121 RMS(Int)= 0.00001020 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00001020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59546 -0.00001 0.00000 0.00145 0.00145 2.59691 R2 2.04597 -0.00010 0.00000 -0.00002 -0.00002 2.04595 R3 2.04790 -0.00001 0.00000 0.00009 0.00009 2.04799 R4 2.76017 -0.00018 0.00000 -0.00038 -0.00038 2.75978 R5 2.76101 -0.00002 0.00000 -0.00089 -0.00090 2.76011 R6 2.58307 0.00122 0.00000 0.00288 0.00288 2.58595 R7 2.75964 -0.00016 0.00000 -0.00127 -0.00127 2.75837 R8 2.04986 0.00003 0.00000 -0.00034 -0.00032 2.04954 R9 3.97007 0.00003 0.00000 0.00565 0.00565 3.97572 R10 2.04583 0.00033 0.00000 0.00115 0.00115 2.04698 R11 2.05907 -0.00001 0.00000 -0.00003 -0.00003 2.05903 R12 2.55819 0.00011 0.00000 0.00054 0.00054 2.55873 R13 2.55731 0.00017 0.00000 0.00057 0.00057 2.55788 R14 2.06050 -0.00001 0.00000 -0.00001 -0.00001 2.06049 R15 4.06696 0.00041 0.00000 0.01132 0.01132 4.07828 R16 2.73828 -0.00010 0.00000 -0.00073 -0.00073 2.73755 R17 2.05567 -0.00001 0.00000 0.00001 0.00001 2.05568 R18 2.06003 -0.00002 0.00000 -0.00001 -0.00001 2.06001 R19 2.74187 0.00038 0.00000 0.00181 0.00181 2.74368 R20 2.69379 -0.00009 0.00000 0.00076 0.00076 2.69454 A1 2.11867 0.00001 0.00000 -0.00071 -0.00071 2.11796 A2 2.14428 -0.00003 0.00000 -0.00100 -0.00100 2.14328 A3 1.96220 0.00006 0.00000 0.00058 0.00058 1.96278 A4 2.12405 -0.00052 0.00000 -0.00222 -0.00221 2.12184 A5 2.10109 0.00035 0.00000 0.00136 0.00136 2.10245 A6 2.05101 0.00018 0.00000 0.00106 0.00105 2.05206 A7 2.11420 -0.00052 0.00000 -0.00183 -0.00183 2.11237 A8 2.06102 -0.00005 0.00000 -0.00015 -0.00017 2.06086 A9 2.10082 0.00056 0.00000 0.00250 0.00251 2.10333 A10 2.16291 0.00016 0.00000 0.00104 0.00102 2.16393 A11 1.71361 -0.00089 0.00000 -0.00917 -0.00916 1.70445 A12 2.13752 -0.00028 0.00000 -0.00425 -0.00424 2.13328 A13 1.97619 0.00012 0.00000 0.00232 0.00230 1.97849 A14 1.73500 0.00082 0.00000 0.01509 0.01509 1.75009 A15 2.04247 0.00002 0.00000 0.00022 0.00023 2.04269 A16 2.12312 -0.00012 0.00000 -0.00082 -0.00083 2.12228 A17 2.11760 0.00010 0.00000 0.00060 0.00061 2.11821 A18 2.12387 -0.00001 0.00000 -0.00013 -0.00013 2.12374 A19 2.04101 0.00000 0.00000 0.00040 0.00040 2.04141 A20 2.11823 0.00001 0.00000 -0.00025 -0.00025 2.11798 A21 2.09806 0.00002 0.00000 0.00024 0.00024 2.09830 A22 2.12769 -0.00001 0.00000 -0.00038 -0.00038 2.12731 A23 2.05741 -0.00002 0.00000 0.00013 0.00013 2.05755 A24 2.10862 -0.00002 0.00000 0.00005 0.00004 2.10866 A25 2.12116 0.00002 0.00000 -0.00021 -0.00021 2.12095 A26 2.05340 0.00000 0.00000 0.00016 0.00016 2.05356 A27 2.11943 -0.00022 0.00000 -0.00282 -0.00283 2.11660 A28 2.00158 -0.00021 0.00000 -0.01443 -0.01440 1.98718 A29 2.27920 -0.00007 0.00000 -0.00244 -0.00244 2.27677 D1 -3.05791 0.00012 0.00000 -0.00259 -0.00259 -3.06050 D2 -0.04669 0.00015 0.00000 -0.00065 -0.00066 -0.04735 D3 0.47046 -0.00001 0.00000 0.00090 0.00090 0.47136 D4 -2.80151 0.00003 0.00000 0.00284 0.00283 -2.79868 D5 -0.03088 0.00009 0.00000 0.00792 0.00793 -0.02295 D6 2.98301 0.00012 0.00000 0.01275 0.01275 2.99576 D7 -3.04568 0.00005 0.00000 0.00601 0.00602 -3.03966 D8 -0.03179 0.00008 0.00000 0.01084 0.01084 -0.02095 D9 0.13278 -0.00003 0.00000 -0.01055 -0.01055 0.12223 D10 -3.01050 -0.00005 0.00000 -0.01025 -0.01025 -3.02075 D11 -3.13386 -0.00005 0.00000 -0.00893 -0.00893 3.14039 D12 0.00605 -0.00007 0.00000 -0.00864 -0.00863 -0.00259 D13 -0.37935 0.00013 0.00000 0.00584 0.00585 -0.37350 D14 1.03140 -0.00022 0.00000 0.00385 0.00385 1.03525 D15 2.89356 0.00007 0.00000 0.01454 0.01454 2.90810 D16 2.89283 0.00014 0.00000 0.00111 0.00112 2.89394 D17 -1.97960 -0.00020 0.00000 -0.00088 -0.00089 -1.98049 D18 -0.11745 0.00008 0.00000 0.00980 0.00981 -0.10764 D19 0.04099 -0.00003 0.00000 -0.00668 -0.00667 0.03431 D20 -3.11264 0.00000 0.00000 -0.00514 -0.00514 -3.11778 D21 3.05590 -0.00009 0.00000 -0.00222 -0.00221 3.05369 D22 -0.09772 -0.00005 0.00000 -0.00068 -0.00068 -0.09840 D23 -0.66365 -0.00037 0.00000 -0.02978 -0.02981 -0.69346 D24 -2.84536 -0.00005 0.00000 -0.02693 -0.02690 -2.87226 D25 0.01301 0.00002 0.00000 0.00166 0.00166 0.01467 D26 -3.13306 0.00001 0.00000 0.00073 0.00073 -3.13233 D27 -3.13034 0.00000 0.00000 0.00198 0.00197 -3.12837 D28 0.00677 -0.00001 0.00000 0.00104 0.00104 0.00781 D29 -0.02270 -0.00002 0.00000 -0.00041 -0.00040 -0.02310 D30 3.12556 0.00002 0.00000 0.00076 0.00076 3.12633 D31 3.13145 -0.00006 0.00000 -0.00201 -0.00201 3.12945 D32 -0.00347 -0.00002 0.00000 -0.00084 -0.00084 -0.00431 D33 -0.00494 0.00002 0.00000 0.00306 0.00306 -0.00188 D34 3.14097 0.00004 0.00000 0.00396 0.00396 -3.13826 D35 3.13025 -0.00001 0.00000 0.00194 0.00194 3.13219 D36 -0.00703 0.00000 0.00000 0.00284 0.00284 -0.00420 D37 1.75256 0.00007 0.00000 0.02353 0.02358 1.77614 D38 2.32333 -0.00002 0.00000 0.01634 0.01629 2.33962 Item Value Threshold Converged? Maximum Force 0.001216 0.000450 NO RMS Force 0.000243 0.000300 YES Maximum Displacement 0.047532 0.001800 NO RMS Displacement 0.012576 0.001200 NO Predicted change in Energy=-3.107630D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.809259 1.150669 -0.005710 2 6 0 -2.959291 1.491124 -0.676536 3 6 0 -3.182438 2.846493 -1.172514 4 6 0 -2.260464 3.835491 -0.961731 5 1 0 -3.751793 -0.543409 -0.680820 6 1 0 -1.614116 0.129125 0.295197 7 6 0 -3.927340 0.464867 -1.054684 8 6 0 -4.338326 3.081860 -2.032257 9 1 0 -1.512079 3.809422 -0.177173 10 6 0 -5.210244 2.092626 -2.337761 11 6 0 -4.997120 0.751323 -1.833714 12 1 0 -4.474769 4.095267 -2.410792 13 1 0 -6.080384 2.267564 -2.966729 14 1 0 -5.723493 -0.013793 -2.108170 15 8 0 -0.637793 2.918739 -1.937809 16 8 0 -0.670173 0.424715 -2.716385 17 16 0 -0.391636 1.493214 -1.814224 18 1 0 -1.225214 1.867532 0.559541 19 1 0 -2.295433 4.780120 -1.490704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374224 0.000000 3 C 2.474443 1.460415 0.000000 4 C 2.885452 2.462875 1.368424 0.000000 5 H 2.664416 2.183438 3.472371 4.634408 0.000000 6 H 1.082672 2.146813 3.463798 3.966710 2.444294 7 C 2.461085 1.460589 2.498180 3.761413 1.089592 8 C 3.772608 2.504028 1.459669 2.455911 3.913180 9 H 2.680799 2.778181 2.169801 1.084569 4.921089 10 C 4.229946 2.861514 2.457257 3.692187 3.438199 11 C 3.696422 2.457461 2.849561 4.214468 2.134557 12 H 4.643277 3.476475 2.182405 2.659024 5.003280 13 H 5.315787 3.948299 3.457232 4.590229 4.306888 14 H 4.593206 3.457625 3.938737 5.303196 2.491069 15 O 2.869044 3.003040 2.658216 2.103859 4.823224 16 O 3.028577 3.246270 3.815758 4.152255 3.818006 17 S 2.323297 2.808414 3.167290 3.115369 4.089387 18 H 1.083748 2.162543 2.790897 2.694230 3.706040 19 H 3.951517 3.452690 2.151032 1.083217 5.578248 6 7 8 9 10 6 H 0.000000 7 C 2.699242 0.000000 8 C 4.642952 2.823688 0.000000 9 H 3.711891 4.217768 3.458085 0.000000 10 C 4.870312 2.437566 1.353572 4.614321 0.000000 11 C 4.045258 1.354021 2.429986 4.923577 1.448647 12 H 5.588918 3.913887 1.090367 3.721330 2.134673 13 H 5.929640 3.397239 2.138009 5.570310 1.087818 14 H 4.762729 2.136613 3.392274 6.006808 2.180169 15 O 3.704250 4.197919 3.705330 2.158132 4.663661 16 O 3.169862 3.656774 4.580807 4.314237 4.851549 17 S 2.793716 3.759734 4.260011 3.049614 4.883888 18 H 1.800884 3.445966 4.228886 2.096659 4.932088 19 H 5.028458 4.634074 2.711232 1.811425 4.054165 11 12 13 14 15 11 C 0.000000 12 H 3.433342 0.000000 13 H 2.180865 2.495508 0.000000 14 H 1.090113 4.305261 2.463552 0.000000 15 O 4.869524 4.041079 5.577141 5.873084 0.000000 16 O 4.428121 5.295403 5.720939 5.108645 2.612926 17 S 4.664897 4.878376 5.855744 5.548529 1.451891 18 H 4.604440 4.934095 6.013924 5.557930 2.772519 19 H 4.862919 2.462741 4.776760 5.925746 2.532274 16 17 18 19 16 O 0.000000 17 S 1.425891 0.000000 18 H 3.622359 2.543566 0.000000 19 H 4.807630 3.812198 3.719145 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.680119 -0.620229 1.545259 2 6 0 -0.488379 -0.334501 0.880832 3 6 0 -0.760790 0.999263 0.351987 4 6 0 0.131661 2.022222 0.524240 5 1 0 -1.215501 -2.392429 0.941072 6 1 0 0.911478 -1.626606 1.870615 7 6 0 -1.427751 -1.400659 0.542885 8 6 0 -1.934113 1.174710 -0.498403 9 1 0 0.890110 2.040989 1.299284 10 6 0 -2.777697 0.150541 -0.765988 11 6 0 -2.515654 -1.169269 -0.229319 12 1 0 -2.107504 2.172717 -0.901910 13 1 0 -3.660666 0.280867 -1.387863 14 1 0 -3.220552 -1.964078 -0.473746 15 8 0 1.770624 1.131183 -0.448423 16 8 0 1.808307 -1.382720 -1.159936 17 16 0 2.063681 -0.282000 -0.290244 18 1 0 1.247897 0.129719 2.083511 19 1 0 0.060027 2.950655 -0.029148 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6576486 0.8116951 0.6895491 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1153691184 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.002779 -0.000805 -0.002854 Ang= 0.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540707474306E-02 A.U. after 14 cycles NFock= 13 Conv=0.90D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000141336 -0.000045849 0.000074399 2 6 -0.000214583 0.000098672 -0.000130476 3 6 -0.000034098 -0.000019870 0.000043700 4 6 0.000035126 -0.000032354 0.000037630 5 1 0.000000452 -0.000004936 -0.000003866 6 1 -0.000023796 -0.000045436 0.000033467 7 6 0.000037319 0.000031152 0.000035544 8 6 0.000026498 0.000002855 0.000016767 9 1 -0.000026914 0.000048833 0.000048723 10 6 0.000001317 -0.000020516 0.000000108 11 6 -0.000013751 0.000016185 -0.000015025 12 1 -0.000000807 0.000003544 0.000002367 13 1 -0.000005981 0.000002037 0.000004612 14 1 -0.000000502 -0.000003430 -0.000001834 15 8 -0.000092559 0.000027279 -0.000041280 16 8 0.000024319 -0.000062294 -0.000100580 17 16 0.000155946 -0.000005917 -0.000026419 18 1 -0.000028135 0.000026035 0.000077390 19 1 0.000018815 -0.000015990 -0.000055227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000214583 RMS 0.000056884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000421622 RMS 0.000098959 Search for a saddle point. Step number 7 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07933 0.00389 0.00712 0.00886 0.01105 Eigenvalues --- 0.01599 0.01667 0.01952 0.02259 0.02276 Eigenvalues --- 0.02492 0.02720 0.02814 0.03039 0.03177 Eigenvalues --- 0.03684 0.06295 0.07773 0.07933 0.08527 Eigenvalues --- 0.09573 0.10287 0.10807 0.10944 0.11159 Eigenvalues --- 0.11263 0.13829 0.14847 0.15033 0.16498 Eigenvalues --- 0.19394 0.22598 0.24724 0.26267 0.26376 Eigenvalues --- 0.26800 0.27142 0.27494 0.28019 0.28069 Eigenvalues --- 0.29717 0.40644 0.41577 0.43208 0.46044 Eigenvalues --- 0.49392 0.58796 0.63711 0.66360 0.70503 Eigenvalues --- 0.83888 Eigenvectors required to have negative eigenvalues: R9 D3 D13 D16 D4 1 0.65939 -0.26857 0.24467 0.23396 -0.20802 R19 R1 R15 D2 A29 1 -0.20345 -0.15481 0.15138 0.14840 0.13921 RFO step: Lambda0=5.786518380D-07 Lambda=-4.24087625D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00374148 RMS(Int)= 0.00001243 Iteration 2 RMS(Cart)= 0.00001952 RMS(Int)= 0.00000172 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59691 0.00018 0.00000 0.00050 0.00050 2.59741 R2 2.04595 0.00005 0.00000 0.00014 0.00014 2.04609 R3 2.04799 0.00004 0.00000 -0.00002 -0.00002 2.04797 R4 2.75978 -0.00002 0.00000 -0.00049 -0.00049 2.75930 R5 2.76011 -0.00003 0.00000 -0.00013 -0.00013 2.75999 R6 2.58595 0.00003 0.00000 0.00037 0.00037 2.58632 R7 2.75837 -0.00001 0.00000 -0.00015 -0.00015 2.75822 R8 2.04954 0.00000 0.00000 -0.00010 -0.00009 2.04945 R9 3.97572 0.00011 0.00000 -0.00618 -0.00618 3.96954 R10 2.04698 0.00001 0.00000 0.00016 0.00016 2.04715 R11 2.05903 0.00000 0.00000 0.00003 0.00003 2.05906 R12 2.55873 0.00001 0.00000 0.00009 0.00009 2.55882 R13 2.55788 0.00000 0.00000 0.00009 0.00009 2.55797 R14 2.06049 0.00000 0.00000 0.00001 0.00001 2.06050 R15 4.07828 0.00005 0.00000 0.00311 0.00311 4.08138 R16 2.73755 -0.00003 0.00000 -0.00014 -0.00014 2.73741 R17 2.05568 0.00000 0.00000 0.00000 0.00000 2.05567 R18 2.06001 0.00000 0.00000 0.00000 0.00000 2.06002 R19 2.74368 0.00009 0.00000 0.00013 0.00013 2.74381 R20 2.69454 0.00011 0.00000 0.00008 0.00008 2.69462 A1 2.11796 -0.00003 0.00000 -0.00031 -0.00031 2.11765 A2 2.14328 -0.00002 0.00000 -0.00038 -0.00038 2.14290 A3 1.96278 0.00002 0.00000 0.00030 0.00030 1.96308 A4 2.12184 0.00008 0.00000 0.00031 0.00031 2.12215 A5 2.10245 -0.00007 0.00000 -0.00034 -0.00034 2.10211 A6 2.05206 0.00000 0.00000 0.00002 0.00002 2.05207 A7 2.11237 0.00016 0.00000 0.00001 0.00001 2.11238 A8 2.06086 -0.00001 0.00000 0.00010 0.00010 2.06095 A9 2.10333 -0.00014 0.00000 -0.00023 -0.00023 2.10310 A10 2.16393 -0.00003 0.00000 0.00041 0.00041 2.16434 A11 1.70445 0.00041 0.00000 -0.00031 -0.00031 1.70414 A12 2.13328 -0.00006 0.00000 -0.00056 -0.00056 2.13272 A13 1.97849 0.00008 0.00000 0.00010 0.00010 1.97859 A14 1.75009 -0.00033 0.00000 -0.00345 -0.00345 1.74664 A15 2.04269 -0.00001 0.00000 0.00006 0.00006 2.04276 A16 2.12228 0.00002 0.00000 0.00004 0.00004 2.12232 A17 2.11821 -0.00001 0.00000 -0.00010 -0.00010 2.11811 A18 2.12374 0.00002 0.00000 0.00001 0.00001 2.12375 A19 2.04141 -0.00001 0.00000 0.00004 0.00004 2.04146 A20 2.11798 -0.00001 0.00000 -0.00006 -0.00006 2.11793 A21 2.09830 -0.00001 0.00000 -0.00008 -0.00008 2.09822 A22 2.12731 0.00001 0.00000 0.00000 0.00000 2.12731 A23 2.05755 0.00001 0.00000 0.00008 0.00008 2.05763 A24 2.10866 -0.00001 0.00000 -0.00007 -0.00007 2.10859 A25 2.12095 0.00001 0.00000 -0.00001 -0.00001 2.12094 A26 2.05356 0.00001 0.00000 0.00008 0.00009 2.05365 A27 2.11660 0.00042 0.00000 0.00250 0.00250 2.11910 A28 1.98718 0.00029 0.00000 -0.00124 -0.00123 1.98595 A29 2.27677 -0.00004 0.00000 0.00025 0.00025 2.27702 D1 -3.06050 -0.00006 0.00000 0.00021 0.00021 -3.06029 D2 -0.04735 0.00000 0.00000 0.00008 0.00008 -0.04726 D3 0.47136 0.00004 0.00000 0.00140 0.00140 0.47276 D4 -2.79868 0.00009 0.00000 0.00128 0.00128 -2.79740 D5 -0.02295 0.00007 0.00000 0.00304 0.00304 -0.01991 D6 2.99576 0.00009 0.00000 0.00188 0.00188 2.99764 D7 -3.03966 0.00002 0.00000 0.00319 0.00319 -3.03648 D8 -0.02095 0.00004 0.00000 0.00203 0.00203 -0.01892 D9 0.12223 -0.00006 0.00000 -0.00189 -0.00189 0.12034 D10 -3.02075 -0.00007 0.00000 -0.00185 -0.00185 -3.02260 D11 3.14039 0.00000 0.00000 -0.00198 -0.00198 3.13841 D12 -0.00259 -0.00001 0.00000 -0.00194 -0.00194 -0.00453 D13 -0.37350 0.00000 0.00000 -0.00497 -0.00497 -0.37847 D14 1.03525 0.00024 0.00000 0.00010 0.00010 1.03535 D15 2.90810 0.00010 0.00000 -0.00454 -0.00454 2.90355 D16 2.89394 -0.00003 0.00000 -0.00380 -0.00380 2.89014 D17 -1.98049 0.00021 0.00000 0.00126 0.00126 -1.97923 D18 -0.10764 0.00007 0.00000 -0.00338 -0.00338 -0.11102 D19 0.03431 -0.00004 0.00000 -0.00071 -0.00071 0.03360 D20 -3.11778 -0.00003 0.00000 -0.00117 -0.00117 -3.11895 D21 3.05369 0.00000 0.00000 -0.00185 -0.00185 3.05184 D22 -0.09840 0.00002 0.00000 -0.00231 -0.00231 -0.10071 D23 -0.69346 -0.00004 0.00000 -0.00786 -0.00785 -0.70132 D24 -2.87226 -0.00001 0.00000 -0.00617 -0.00617 -2.87843 D25 0.01467 -0.00002 0.00000 0.00047 0.00047 0.01514 D26 -3.13233 0.00000 0.00000 0.00025 0.00025 -3.13208 D27 -3.12837 -0.00003 0.00000 0.00051 0.00051 -3.12786 D28 0.00781 -0.00001 0.00000 0.00029 0.00029 0.00811 D29 -0.02310 0.00001 0.00000 -0.00080 -0.00080 -0.02390 D30 3.12633 0.00001 0.00000 -0.00096 -0.00096 3.12537 D31 3.12945 0.00000 0.00000 -0.00032 -0.00032 3.12913 D32 -0.00431 0.00000 0.00000 -0.00048 -0.00048 -0.00479 D33 -0.00188 0.00002 0.00000 0.00095 0.00095 -0.00093 D34 -3.13826 0.00000 0.00000 0.00116 0.00116 -3.13710 D35 3.13219 0.00002 0.00000 0.00111 0.00111 3.13329 D36 -0.00420 0.00000 0.00000 0.00131 0.00131 -0.00288 D37 1.77614 0.00003 0.00000 0.01066 0.01067 1.78681 D38 2.33962 0.00009 0.00000 0.00986 0.00985 2.34947 Item Value Threshold Converged? Maximum Force 0.000422 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.023260 0.001800 NO RMS Displacement 0.003742 0.001200 NO Predicted change in Energy=-1.831050D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.810102 1.150335 -0.005145 2 6 0 -2.959855 1.491288 -0.676739 3 6 0 -3.182980 2.846599 -1.172119 4 6 0 -2.259659 3.835025 -0.963284 5 1 0 -3.750675 -0.543882 -0.684244 6 1 0 -1.615387 0.128406 0.294992 7 6 0 -3.927232 0.464957 -1.056150 8 6 0 -4.339608 3.082703 -2.030527 9 1 0 -1.512313 3.810821 -0.177745 10 6 0 -5.211894 2.093728 -2.336032 11 6 0 -4.997744 0.751884 -1.834079 12 1 0 -4.476653 4.096515 -2.407769 13 1 0 -6.083094 2.269429 -2.963314 14 1 0 -5.723742 -0.013325 -2.109266 15 8 0 -0.642760 2.918040 -1.941675 16 8 0 -0.657865 0.421400 -2.713217 17 16 0 -0.389225 1.494181 -1.813073 18 1 0 -1.227428 1.866866 0.561917 19 1 0 -2.293146 4.777978 -1.495509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374489 0.000000 3 C 2.474658 1.460156 0.000000 4 C 2.885774 2.462821 1.368619 0.000000 5 H 2.664089 2.183430 3.472127 4.634201 0.000000 6 H 1.082745 2.146929 3.463862 3.967036 2.443426 7 C 2.461015 1.460522 2.497915 3.761221 1.089607 8 C 3.772879 2.503810 1.459588 2.455847 3.912983 9 H 2.682658 2.779318 2.170168 1.084520 4.922422 10 C 4.230274 2.861446 2.457235 3.692187 3.438103 11 C 3.696596 2.457467 2.849455 4.214398 2.134552 12 H 4.643605 3.476255 2.182363 2.658943 5.003086 13 H 5.316164 3.948234 3.457191 4.590193 4.306861 14 H 4.593257 3.457610 3.938640 5.303107 2.491019 15 O 2.870125 3.000769 2.655190 2.100589 4.819250 16 O 3.031939 3.254391 3.825282 4.157024 3.822823 17 S 2.325021 2.810587 3.169372 3.114517 4.089902 18 H 1.083736 2.162552 2.791226 2.695439 3.705590 19 H 3.951495 3.452133 2.150955 1.083303 5.577162 6 7 8 9 10 6 H 0.000000 7 C 2.698792 0.000000 8 C 4.642983 2.823483 0.000000 9 H 3.714066 4.218795 3.457825 0.000000 10 C 4.870282 2.437489 1.353620 4.614489 0.000000 11 C 4.044998 1.354067 2.429907 4.924304 1.448573 12 H 5.589065 3.913688 1.090371 3.720476 2.134685 13 H 5.929667 3.397225 2.138048 5.570218 1.087815 14 H 4.762261 2.136646 3.392258 6.007579 2.180157 15 O 3.705502 4.193987 3.701580 2.159776 4.659613 16 O 3.170491 3.665587 4.593891 4.318203 4.866019 17 S 2.795130 3.761612 4.263357 3.049991 4.887850 18 H 1.801112 3.445639 4.229030 2.099338 4.932094 19 H 5.028297 4.633079 2.710759 1.811517 4.053489 11 12 13 14 15 11 C 0.000000 12 H 3.433251 0.000000 13 H 2.180848 2.495502 0.000000 14 H 1.090113 4.305244 2.463635 0.000000 15 O 4.865151 4.037917 5.573300 5.868336 0.000000 16 O 4.440344 5.308758 5.736800 5.120240 2.613181 17 S 4.667964 4.881892 5.860393 5.551340 1.451962 18 H 4.604266 4.934352 6.013884 5.557624 2.777549 19 H 4.861987 2.462582 4.776084 5.924717 2.526303 16 17 18 19 16 O 0.000000 17 S 1.425933 0.000000 18 H 3.624952 2.545988 0.000000 19 H 4.810066 3.809079 3.720663 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.678739 -0.620759 1.545507 2 6 0 -0.489614 -0.335869 0.879918 3 6 0 -0.763855 0.997855 0.352633 4 6 0 0.128204 2.021523 0.524257 5 1 0 -1.211799 -2.395674 0.934842 6 1 0 0.911117 -1.627453 1.869396 7 6 0 -1.426436 -1.403335 0.539322 8 6 0 -1.937760 1.172872 -0.496903 9 1 0 0.885125 2.042718 1.300662 10 6 0 -2.779935 0.147820 -0.765787 11 6 0 -2.515037 -1.172574 -0.232166 12 1 0 -2.113138 2.171352 -0.898385 13 1 0 -3.663850 0.278016 -1.386340 14 1 0 -3.218161 -1.968409 -0.478357 15 8 0 1.763319 1.133437 -0.450514 16 8 0 1.822846 -1.381667 -1.157212 17 16 0 2.065936 -0.277363 -0.288474 18 1 0 1.243692 0.129322 2.086516 19 1 0 0.056872 2.948589 -0.031625 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6582871 0.8106019 0.6885636 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0635436859 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000222 0.000403 -0.000952 Ang= -0.12 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) = -0.540813413801E-02 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000073599 0.000026647 -0.000095530 2 6 -0.000017495 0.000009816 -0.000002858 3 6 -0.000083572 -0.000089962 0.000001214 4 6 0.000179147 -0.000032052 -0.000127490 5 1 -0.000009717 0.000004244 0.000012838 6 1 -0.000001798 0.000018596 0.000004646 7 6 0.000015192 0.000003612 0.000008041 8 6 0.000028255 0.000011436 0.000021301 9 1 -0.000013977 -0.000013516 0.000023110 10 6 -0.000013869 -0.000025118 0.000007372 11 6 -0.000003733 0.000014462 -0.000020526 12 1 0.000001050 -0.000001479 -0.000003088 13 1 0.000005607 -0.000001686 -0.000006253 14 1 -0.000001604 0.000000936 0.000003441 15 8 -0.000045285 0.000160484 0.000079328 16 8 -0.000032572 0.000009256 0.000035001 17 16 -0.000040573 -0.000107832 0.000039282 18 1 -0.000001474 -0.000014250 -0.000010870 19 1 -0.000037179 0.000026404 0.000031041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179147 RMS 0.000049497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000228189 RMS 0.000060847 Search for a saddle point. Step number 8 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06557 0.00464 0.00650 0.00886 0.01100 Eigenvalues --- 0.01624 0.01677 0.01860 0.02236 0.02283 Eigenvalues --- 0.02510 0.02717 0.02828 0.03039 0.03174 Eigenvalues --- 0.03660 0.06291 0.07717 0.07916 0.08527 Eigenvalues --- 0.09571 0.10287 0.10808 0.10944 0.11159 Eigenvalues --- 0.11264 0.13835 0.14847 0.15035 0.16500 Eigenvalues --- 0.19383 0.22812 0.24827 0.26267 0.26376 Eigenvalues --- 0.26804 0.27143 0.27494 0.28038 0.28073 Eigenvalues --- 0.29722 0.40663 0.41601 0.43244 0.46054 Eigenvalues --- 0.49457 0.59025 0.63711 0.66387 0.70516 Eigenvalues --- 0.84409 Eigenvectors required to have negative eigenvalues: R9 D3 D13 D16 D4 1 0.65969 -0.28317 0.26868 0.26242 -0.22636 R19 D2 R1 A28 A29 1 -0.19606 0.16463 -0.15317 0.15303 0.14151 RFO step: Lambda0=1.365504275D-06 Lambda=-1.77839376D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00230523 RMS(Int)= 0.00000407 Iteration 2 RMS(Cart)= 0.00000712 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59741 0.00000 0.00000 -0.00033 -0.00033 2.59708 R2 2.04609 -0.00002 0.00000 -0.00007 -0.00007 2.04602 R3 2.04797 -0.00002 0.00000 -0.00002 -0.00002 2.04794 R4 2.75930 -0.00008 0.00000 0.00027 0.00027 2.75956 R5 2.75999 -0.00002 0.00000 0.00011 0.00011 2.76010 R6 2.58632 0.00005 0.00000 -0.00026 -0.00026 2.58605 R7 2.75822 -0.00003 0.00000 0.00012 0.00012 2.75834 R8 2.04945 0.00002 0.00000 0.00001 0.00001 2.04945 R9 3.96954 -0.00016 0.00000 0.00329 0.00329 3.97283 R10 2.04715 0.00001 0.00000 -0.00003 -0.00003 2.04711 R11 2.05906 0.00000 0.00000 -0.00001 -0.00001 2.05904 R12 2.55882 0.00002 0.00000 -0.00007 -0.00007 2.55874 R13 2.55797 0.00002 0.00000 -0.00007 -0.00007 2.55790 R14 2.06050 0.00000 0.00000 0.00000 0.00000 2.06051 R15 4.08138 -0.00003 0.00000 -0.00076 -0.00076 4.08062 R16 2.73741 0.00000 0.00000 0.00010 0.00010 2.73751 R17 2.05567 0.00000 0.00000 0.00000 0.00000 2.05568 R18 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R19 2.74381 0.00009 0.00000 -0.00023 -0.00023 2.74358 R20 2.69462 -0.00002 0.00000 -0.00009 -0.00009 2.69453 A1 2.11765 0.00000 0.00000 0.00018 0.00018 2.11782 A2 2.14290 0.00001 0.00000 0.00026 0.00026 2.14316 A3 1.96308 -0.00001 0.00000 -0.00001 -0.00001 1.96307 A4 2.12215 -0.00008 0.00000 -0.00004 -0.00004 2.12211 A5 2.10211 0.00006 0.00000 0.00007 0.00007 2.10219 A6 2.05207 0.00002 0.00000 -0.00001 -0.00001 2.05206 A7 2.11238 -0.00013 0.00000 0.00014 0.00014 2.11252 A8 2.06095 0.00002 0.00000 -0.00010 -0.00010 2.06085 A9 2.10310 0.00010 0.00000 -0.00002 -0.00002 2.10308 A10 2.16434 0.00001 0.00000 -0.00013 -0.00013 2.16421 A11 1.70414 -0.00022 0.00000 0.00046 0.00046 1.70461 A12 2.13272 0.00002 0.00000 0.00008 0.00008 2.13281 A13 1.97859 -0.00003 0.00000 0.00009 0.00009 1.97868 A14 1.74664 0.00020 0.00000 0.00092 0.00092 1.74756 A15 2.04276 0.00001 0.00000 -0.00005 -0.00005 2.04271 A16 2.12232 -0.00002 0.00000 0.00001 0.00001 2.12234 A17 2.11811 0.00001 0.00000 0.00004 0.00004 2.11814 A18 2.12375 -0.00002 0.00000 0.00004 0.00004 2.12379 A19 2.04146 0.00001 0.00000 -0.00005 -0.00005 2.04141 A20 2.11793 0.00001 0.00000 0.00001 0.00001 2.11794 A21 2.09822 0.00000 0.00000 0.00004 0.00004 2.09826 A22 2.12731 0.00000 0.00000 0.00001 0.00001 2.12732 A23 2.05763 0.00000 0.00000 -0.00005 -0.00005 2.05758 A24 2.10859 0.00000 0.00000 0.00001 0.00001 2.10860 A25 2.12094 0.00000 0.00000 0.00003 0.00003 2.12096 A26 2.05365 0.00000 0.00000 -0.00004 -0.00004 2.05360 A27 2.11910 -0.00023 0.00000 -0.00053 -0.00053 2.11857 A28 1.98595 -0.00017 0.00000 0.00182 0.00182 1.98777 A29 2.27702 0.00001 0.00000 0.00006 0.00006 2.27708 D1 -3.06029 0.00001 0.00000 0.00024 0.00024 -3.06005 D2 -0.04726 -0.00002 0.00000 0.00046 0.00046 -0.04680 D3 0.47276 0.00001 0.00000 -0.00109 -0.00109 0.47167 D4 -2.79740 -0.00002 0.00000 -0.00087 -0.00087 -2.79827 D5 -0.01991 -0.00005 0.00000 -0.00191 -0.00191 -0.02183 D6 2.99764 -0.00007 0.00000 -0.00174 -0.00174 2.99590 D7 -3.03648 -0.00002 0.00000 -0.00214 -0.00214 -3.03862 D8 -0.01892 -0.00004 0.00000 -0.00197 -0.00197 -0.02089 D9 0.12034 0.00005 0.00000 0.00163 0.00163 0.12197 D10 -3.02260 0.00006 0.00000 0.00150 0.00150 -3.02110 D11 3.13841 0.00001 0.00000 0.00185 0.00185 3.14026 D12 -0.00453 0.00002 0.00000 0.00171 0.00171 -0.00282 D13 -0.37847 -0.00005 0.00000 0.00197 0.00197 -0.37650 D14 1.03535 -0.00014 0.00000 0.00003 0.00003 1.03538 D15 2.90355 -0.00004 0.00000 0.00151 0.00151 2.90506 D16 2.89014 -0.00003 0.00000 0.00181 0.00180 2.89195 D17 -1.97923 -0.00012 0.00000 -0.00014 -0.00014 -1.97936 D18 -0.11102 -0.00002 0.00000 0.00134 0.00134 -0.10968 D19 0.03360 0.00003 0.00000 0.00095 0.00095 0.03455 D20 -3.11895 0.00002 0.00000 0.00116 0.00116 -3.11779 D21 3.05184 0.00000 0.00000 0.00113 0.00113 3.05297 D22 -0.10071 -0.00001 0.00000 0.00134 0.00134 -0.09937 D23 -0.70132 0.00003 0.00000 0.00515 0.00515 -0.69617 D24 -2.87843 0.00002 0.00000 0.00465 0.00465 -2.87378 D25 0.01514 0.00001 0.00000 -0.00034 -0.00034 0.01480 D26 -3.13208 0.00000 0.00000 -0.00013 -0.00013 -3.13221 D27 -3.12786 0.00002 0.00000 -0.00048 -0.00048 -3.12834 D28 0.00811 0.00001 0.00000 -0.00027 -0.00027 0.00784 D29 -0.02390 -0.00001 0.00000 0.00044 0.00044 -0.02346 D30 3.12537 -0.00001 0.00000 0.00049 0.00049 3.12585 D31 3.12913 0.00000 0.00000 0.00023 0.00023 3.12935 D32 -0.00479 0.00000 0.00000 0.00027 0.00027 -0.00452 D33 -0.00093 -0.00001 0.00000 -0.00078 -0.00078 -0.00170 D34 -3.13710 0.00000 0.00000 -0.00098 -0.00098 -3.13809 D35 3.13329 -0.00001 0.00000 -0.00082 -0.00082 3.13247 D36 -0.00288 0.00000 0.00000 -0.00103 -0.00103 -0.00391 D37 1.78681 -0.00003 0.00000 -0.00637 -0.00637 1.78044 D38 2.34947 -0.00006 0.00000 -0.00561 -0.00561 2.34386 Item Value Threshold Converged? Maximum Force 0.000228 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.009927 0.001800 NO RMS Displacement 0.002306 0.001200 NO Predicted change in Energy=-2.064275D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.809936 1.150080 -0.005216 2 6 0 -2.959798 1.491079 -0.676240 3 6 0 -3.182787 2.846433 -1.171983 4 6 0 -2.260281 3.835210 -0.962120 5 1 0 -3.752380 -0.543430 -0.681010 6 1 0 -1.615082 0.128251 0.295034 7 6 0 -3.927886 0.464954 -1.054620 8 6 0 -4.338619 3.082026 -2.031712 9 1 0 -1.512810 3.810483 -0.176711 10 6 0 -5.210809 2.093010 -2.337200 11 6 0 -4.997755 0.751599 -1.833472 12 1 0 -4.474966 4.095511 -2.410091 13 1 0 -6.081141 2.268257 -2.965814 14 1 0 -5.724202 -0.013424 -2.107989 15 8 0 -0.639863 2.918933 -1.939093 16 8 0 -0.663118 0.424462 -2.717026 17 16 0 -0.389594 1.494232 -1.814850 18 1 0 -1.226062 1.866638 0.560553 19 1 0 -2.294277 4.778647 -1.493419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374313 0.000000 3 C 2.474607 1.460298 0.000000 4 C 2.885896 2.462926 1.368481 0.000000 5 H 2.664163 2.183446 3.472271 4.634423 0.000000 6 H 1.082706 2.146843 3.463864 3.967148 2.443739 7 C 2.460967 1.460581 2.498077 3.761395 1.089599 8 C 3.772709 2.503910 1.459652 2.455769 3.913056 9 H 2.682431 2.779018 2.169973 1.084523 4.922048 10 C 4.230036 2.861496 2.457285 3.692117 3.438139 11 C 3.696417 2.457496 2.849562 4.214461 2.134533 12 H 4.643422 3.476354 2.182391 2.658798 5.003162 13 H 5.315887 3.948283 3.457249 4.590110 4.306860 14 H 4.593133 3.457652 3.938740 5.303183 2.491035 15 O 2.870155 3.002610 2.657099 2.102331 4.822706 16 O 3.032429 3.252263 3.821235 4.154977 3.824358 17 S 2.326067 2.811119 3.169172 3.115573 4.092186 18 H 1.083724 2.162532 2.791139 2.695073 3.705697 19 H 3.951687 3.452363 2.150866 1.083286 5.577686 6 7 8 9 10 6 H 0.000000 7 C 2.698888 0.000000 8 C 4.642864 2.823557 0.000000 9 H 3.713736 4.218516 3.457871 0.000000 10 C 4.870132 2.437512 1.353585 4.614393 0.000000 11 C 4.044945 1.354029 2.429948 4.924071 1.448626 12 H 5.588898 3.913763 1.090373 3.720698 2.134664 13 H 5.929455 3.397215 2.138025 5.570207 1.087817 14 H 4.762295 2.136628 3.392266 6.007322 2.180177 15 O 3.705440 4.197071 3.703508 2.159373 4.661994 16 O 3.172772 3.663870 4.587113 4.317443 4.858993 17 S 2.796307 3.762562 4.261797 3.051251 4.886256 18 H 1.801062 3.445773 4.229068 2.098646 4.932183 19 H 5.028524 4.633484 2.710648 1.811562 4.053489 11 12 13 14 15 11 C 0.000000 12 H 3.433299 0.000000 13 H 2.180865 2.495493 0.000000 14 H 1.090112 4.305253 2.463602 0.000000 15 O 4.868235 4.039083 5.575396 5.871775 0.000000 16 O 4.435850 5.301037 5.728564 5.116370 2.613065 17 S 4.667654 4.879675 5.858117 5.551306 1.451842 18 H 4.604382 4.934367 6.014013 5.557788 2.774741 19 H 4.862257 2.462187 4.776017 5.925033 2.528685 16 17 18 19 16 O 0.000000 17 S 1.425884 0.000000 18 H 3.624817 2.545762 0.000000 19 H 4.807996 3.810318 3.720173 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.678155 -0.621296 1.546135 2 6 0 -0.489872 -0.335308 0.880808 3 6 0 -0.762381 0.998534 0.352533 4 6 0 0.130003 2.021612 0.524878 5 1 0 -1.216163 -2.393589 0.939258 6 1 0 0.909472 -1.628004 1.870609 7 6 0 -1.428562 -1.401645 0.541566 8 6 0 -1.935156 1.173997 -0.498581 9 1 0 0.886966 2.041762 1.301275 10 6 0 -2.778358 0.149750 -0.767132 11 6 0 -2.516137 -1.170267 -0.231118 12 1 0 -2.108640 2.172166 -0.901663 13 1 0 -3.661161 0.280220 -1.389212 14 1 0 -3.220575 -1.965219 -0.476400 15 8 0 1.767768 1.132097 -0.447893 16 8 0 1.816250 -1.381647 -1.159827 17 16 0 2.065466 -0.280039 -0.289484 18 1 0 1.245061 0.128409 2.085597 19 1 0 0.059299 2.949008 -0.030501 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575358 0.8107344 0.6889337 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0651617558 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 -0.000061 0.000587 Ang= -0.07 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) = -0.540821365712E-02 A.U. after 14 cycles NFock= 13 Conv=0.42D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019615 0.000009185 -0.000030841 2 6 0.000002959 0.000002894 0.000003299 3 6 -0.000015850 -0.000021836 -0.000017168 4 6 0.000046556 -0.000016263 -0.000031491 5 1 -0.000000699 0.000000356 0.000000048 6 1 -0.000003571 0.000007094 0.000007005 7 6 0.000004196 0.000000341 0.000000902 8 6 0.000005222 0.000004371 0.000010659 9 1 -0.000006845 0.000002587 0.000021058 10 6 -0.000001963 -0.000007559 -0.000001288 11 6 -0.000002662 0.000004630 -0.000002283 12 1 -0.000001630 0.000000269 0.000001729 13 1 0.000000218 0.000000152 0.000000478 14 1 0.000000661 -0.000000172 -0.000000675 15 8 -0.000011904 0.000035517 -0.000019516 16 8 0.000002467 0.000005762 0.000007247 17 16 -0.000027191 -0.000036005 0.000037548 18 1 -0.000000587 -0.000004819 -0.000004846 19 1 -0.000008993 0.000013497 0.000018132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046556 RMS 0.000014954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000091720 RMS 0.000021494 Search for a saddle point. Step number 9 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05487 0.00508 0.00637 0.00876 0.01096 Eigenvalues --- 0.01586 0.01680 0.01967 0.02280 0.02298 Eigenvalues --- 0.02663 0.02724 0.02868 0.03044 0.03155 Eigenvalues --- 0.03633 0.06341 0.07707 0.07921 0.08530 Eigenvalues --- 0.09571 0.10287 0.10807 0.10944 0.11159 Eigenvalues --- 0.11264 0.13863 0.14848 0.15037 0.16502 Eigenvalues --- 0.19383 0.23123 0.25091 0.26268 0.26378 Eigenvalues --- 0.26815 0.27147 0.27497 0.28056 0.28100 Eigenvalues --- 0.29790 0.40696 0.41634 0.43327 0.46068 Eigenvalues --- 0.49510 0.59367 0.63711 0.66429 0.70539 Eigenvalues --- 0.85165 Eigenvectors required to have negative eigenvalues: R9 D13 D16 D3 D4 1 0.68020 0.31151 0.28412 -0.27702 -0.22468 R19 R1 D2 A29 R6 1 -0.17852 -0.14322 0.13948 0.13305 -0.11957 RFO step: Lambda0=1.259788545D-07 Lambda=-1.95736594D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00054391 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59708 0.00000 0.00000 -0.00007 -0.00007 2.59701 R2 2.04602 -0.00001 0.00000 0.00000 0.00000 2.04602 R3 2.04794 -0.00001 0.00000 0.00000 0.00000 2.04794 R4 2.75956 -0.00002 0.00000 0.00007 0.00007 2.75964 R5 2.76010 0.00000 0.00000 0.00002 0.00002 2.76011 R6 2.58605 0.00000 0.00000 -0.00009 -0.00009 2.58596 R7 2.75834 -0.00001 0.00000 0.00002 0.00002 2.75836 R8 2.04945 0.00000 0.00000 0.00002 0.00002 2.04947 R9 3.97283 -0.00005 0.00000 0.00128 0.00128 3.97411 R10 2.04711 0.00000 0.00000 -0.00001 -0.00001 2.04710 R11 2.05904 0.00000 0.00000 0.00000 0.00000 2.05905 R12 2.55874 0.00000 0.00000 -0.00001 -0.00001 2.55873 R13 2.55790 0.00001 0.00000 -0.00002 -0.00002 2.55789 R14 2.06051 0.00000 0.00000 0.00000 0.00000 2.06050 R15 4.08062 0.00001 0.00000 0.00076 0.00076 4.08138 R16 2.73751 0.00000 0.00000 0.00003 0.00003 2.73753 R17 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R18 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R19 2.74358 0.00003 0.00000 -0.00004 -0.00004 2.74354 R20 2.69453 -0.00001 0.00000 -0.00002 -0.00002 2.69451 A1 2.11782 0.00000 0.00000 0.00003 0.00003 2.11786 A2 2.14316 0.00000 0.00000 0.00004 0.00004 2.14319 A3 1.96307 0.00000 0.00000 -0.00007 -0.00007 1.96300 A4 2.12211 -0.00002 0.00000 -0.00003 -0.00003 2.12208 A5 2.10219 0.00002 0.00000 0.00005 0.00005 2.10224 A6 2.05206 0.00000 0.00000 -0.00001 -0.00001 2.05205 A7 2.11252 -0.00005 0.00000 -0.00007 -0.00007 2.11245 A8 2.06085 0.00001 0.00000 0.00001 0.00001 2.06086 A9 2.10308 0.00004 0.00000 0.00009 0.00009 2.10317 A10 2.16421 0.00000 0.00000 -0.00004 -0.00004 2.16417 A11 1.70461 -0.00009 0.00000 -0.00031 -0.00031 1.70429 A12 2.13281 0.00001 0.00000 0.00011 0.00011 2.13291 A13 1.97868 -0.00001 0.00000 -0.00009 -0.00009 1.97859 A14 1.74756 0.00008 0.00000 0.00067 0.00067 1.74823 A15 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A16 2.12234 -0.00001 0.00000 -0.00001 -0.00001 2.12233 A17 2.11814 0.00000 0.00000 0.00001 0.00001 2.11815 A18 2.12379 -0.00001 0.00000 -0.00001 -0.00001 2.12377 A19 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 A20 2.11794 0.00000 0.00000 0.00002 0.00002 2.11796 A21 2.09826 0.00000 0.00000 0.00001 0.00001 2.09827 A22 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A23 2.05758 0.00000 0.00000 -0.00001 -0.00001 2.05757 A24 2.10860 0.00000 0.00000 0.00002 0.00002 2.10862 A25 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A26 2.05360 0.00000 0.00000 -0.00001 -0.00001 2.05359 A27 2.11857 -0.00008 0.00000 -0.00036 -0.00036 2.11821 A28 1.98777 -0.00006 0.00000 -0.00076 -0.00076 1.98702 A29 2.27708 0.00001 0.00000 0.00007 0.00007 2.27715 D1 -3.06005 0.00000 0.00000 -0.00046 -0.00046 -3.06052 D2 -0.04680 -0.00001 0.00000 -0.00035 -0.00035 -0.04715 D3 0.47167 0.00000 0.00000 -0.00045 -0.00045 0.47121 D4 -2.79827 -0.00001 0.00000 -0.00034 -0.00034 -2.79861 D5 -0.02183 -0.00001 0.00000 0.00027 0.00027 -0.02156 D6 2.99590 -0.00001 0.00000 0.00055 0.00055 2.99644 D7 -3.03862 0.00000 0.00000 0.00015 0.00015 -3.03846 D8 -0.02089 -0.00001 0.00000 0.00043 0.00043 -0.02046 D9 0.12197 0.00001 0.00000 -0.00034 -0.00034 0.12164 D10 -3.02110 0.00001 0.00000 -0.00033 -0.00033 -3.02143 D11 3.14026 0.00000 0.00000 -0.00023 -0.00023 3.14003 D12 -0.00282 0.00000 0.00000 -0.00022 -0.00022 -0.00304 D13 -0.37650 -0.00001 0.00000 0.00065 0.00065 -0.37585 D14 1.03538 -0.00005 0.00000 0.00021 0.00021 1.03559 D15 2.90506 -0.00001 0.00000 0.00085 0.00085 2.90592 D16 2.89195 -0.00001 0.00000 0.00037 0.00037 2.89231 D17 -1.97936 -0.00004 0.00000 -0.00006 -0.00006 -1.97942 D18 -0.10968 -0.00001 0.00000 0.00058 0.00058 -0.10910 D19 0.03455 0.00001 0.00000 -0.00038 -0.00038 0.03417 D20 -3.11779 0.00000 0.00000 -0.00034 -0.00034 -3.11813 D21 3.05297 0.00000 0.00000 -0.00012 -0.00012 3.05286 D22 -0.09937 0.00000 0.00000 -0.00007 -0.00007 -0.09944 D23 -0.69617 0.00000 0.00000 -0.00110 -0.00110 -0.69727 D24 -2.87378 -0.00001 0.00000 -0.00131 -0.00131 -2.87509 D25 0.01480 0.00000 0.00000 -0.00007 -0.00007 0.01473 D26 -3.13221 0.00000 0.00000 -0.00005 -0.00005 -3.13226 D27 -3.12834 0.00001 0.00000 -0.00006 -0.00006 -3.12840 D28 0.00784 0.00000 0.00000 -0.00004 -0.00004 0.00780 D29 -0.02346 0.00000 0.00000 0.00010 0.00010 -0.02336 D30 3.12585 0.00000 0.00000 0.00007 0.00007 3.12592 D31 3.12935 0.00000 0.00000 0.00005 0.00005 3.12940 D32 -0.00452 0.00000 0.00000 0.00002 0.00002 -0.00450 D33 -0.00170 0.00000 0.00000 0.00014 0.00014 -0.00157 D34 -3.13809 0.00000 0.00000 0.00012 0.00012 -3.13796 D35 3.13247 0.00000 0.00000 0.00016 0.00016 3.13264 D36 -0.00391 0.00000 0.00000 0.00015 0.00015 -0.00376 D37 1.78044 0.00001 0.00000 0.00111 0.00111 1.78155 D38 2.34386 -0.00001 0.00000 0.00068 0.00068 2.34454 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.002059 0.001800 NO RMS Displacement 0.000544 0.001200 YES Predicted change in Energy=-3.487894D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.809991 1.150309 -0.005161 2 6 0 -2.959733 1.491153 -0.676394 3 6 0 -3.182810 2.846554 -1.172087 4 6 0 -2.260329 3.835277 -0.962167 5 1 0 -3.752006 -0.543486 -0.681589 6 1 0 -1.615196 0.128574 0.295446 7 6 0 -3.927683 0.464957 -1.054965 8 6 0 -4.338876 3.082211 -2.031496 9 1 0 -1.512489 3.810184 -0.177105 10 6 0 -5.210946 2.093132 -2.337087 11 6 0 -4.997612 0.751616 -1.833715 12 1 0 -4.475456 4.095780 -2.409565 13 1 0 -6.081417 2.268393 -2.965506 14 1 0 -5.723929 -0.013465 -2.108416 15 8 0 -0.639898 2.918446 -1.940062 16 8 0 -0.662629 0.423372 -2.716108 17 16 0 -0.389567 1.493879 -1.814684 18 1 0 -1.226113 1.866979 0.560457 19 1 0 -2.294683 4.779084 -1.492775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374276 0.000000 3 C 2.474590 1.460338 0.000000 4 C 2.885779 2.462874 1.368433 0.000000 5 H 2.664191 2.183456 3.472311 4.634370 0.000000 6 H 1.082706 2.146829 3.463882 3.967043 2.443812 7 C 2.460978 1.460589 2.498111 3.761348 1.089600 8 C 3.772737 2.503958 1.459661 2.455796 3.913099 9 H 2.681978 2.778796 2.169917 1.084535 4.921826 10 C 4.230046 2.861510 2.457277 3.692102 3.438158 11 C 3.696417 2.457491 2.849566 4.214413 2.134530 12 H 4.643454 3.476403 2.182396 2.658874 5.003206 13 H 5.315904 3.948297 3.457246 4.590121 4.306867 14 H 4.593143 3.457650 3.938745 5.303134 2.491032 15 O 2.870412 3.002608 2.657320 2.103010 4.822234 16 O 3.032178 3.252272 3.821927 4.155725 3.823393 17 S 2.325944 2.810954 3.169363 3.115876 4.091546 18 H 1.083723 2.162518 2.791046 2.694844 3.705827 19 H 3.951699 3.452427 2.150879 1.083280 5.577773 6 7 8 9 10 6 H 0.000000 7 C 2.698955 0.000000 8 C 4.642959 2.823599 0.000000 9 H 3.713233 4.218334 3.457915 0.000000 10 C 4.870229 2.437530 1.353577 4.614366 0.000000 11 C 4.045028 1.354022 2.429964 4.923949 1.448640 12 H 5.588998 3.913805 1.090372 3.720836 2.134666 13 H 5.929567 3.397223 2.138019 5.570225 1.087818 14 H 4.762396 2.136621 3.392271 6.007202 2.180182 15 O 3.705683 4.196728 3.703730 2.159774 4.661893 16 O 3.172341 3.663564 4.588346 4.317324 4.859933 17 S 2.796225 3.762195 4.262259 3.050883 4.886482 18 H 1.801019 3.445828 4.228985 2.098107 4.932120 19 H 5.028586 4.633579 2.710779 1.811513 4.053615 11 12 13 14 15 11 C 0.000000 12 H 3.433319 0.000000 13 H 2.180870 2.495501 0.000000 14 H 1.090113 4.305261 2.463590 0.000000 15 O 4.867867 4.039561 5.575324 5.871271 0.000000 16 O 4.436039 5.302660 5.729709 5.116334 2.613075 17 S 4.667483 4.880396 5.858448 5.551016 1.451818 18 H 4.604379 4.934250 6.013945 5.557815 2.775216 19 H 4.862362 2.462353 4.776177 5.925139 2.529891 16 17 18 19 16 O 0.000000 17 S 1.425872 0.000000 18 H 3.624554 2.545645 0.000000 19 H 4.809612 3.811254 3.719940 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.678305 -0.620592 1.546212 2 6 0 -0.489713 -0.335194 0.880693 3 6 0 -0.762767 0.998564 0.352377 4 6 0 0.129261 2.021896 0.524678 5 1 0 -1.215014 -2.393842 0.938891 6 1 0 0.909907 -1.627097 1.871109 7 6 0 -1.427922 -1.401938 0.541366 8 6 0 -1.935859 1.173641 -0.498395 9 1 0 0.886618 2.041990 1.300708 10 6 0 -2.778609 0.149034 -0.766947 11 6 0 -2.515657 -1.170962 -0.231200 12 1 0 -2.109916 2.171808 -0.901235 13 1 0 -3.661610 0.279181 -1.388815 14 1 0 -3.219710 -1.966223 -0.476586 15 8 0 1.767311 1.132272 -0.448983 16 8 0 1.817168 -1.382043 -1.158837 17 16 0 2.065551 -0.279587 -0.289349 18 1 0 1.244979 0.129449 2.085448 19 1 0 0.057873 2.949603 -0.030081 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575192 0.8107272 0.6888563 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0611039240 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000112 0.000003 -0.000135 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540825077013E-02 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000495 0.000000189 0.000002927 2 6 0.000001181 -0.000000086 -0.000001566 3 6 -0.000004521 -0.000007144 -0.000003759 4 6 0.000002131 0.000005514 0.000002175 5 1 0.000000131 0.000000033 -0.000000144 6 1 0.000000209 0.000000326 -0.000000617 7 6 0.000000726 0.000000586 0.000000511 8 6 0.000000535 0.000000997 0.000001794 9 1 -0.000000557 0.000000916 0.000003119 10 6 -0.000000340 -0.000001690 -0.000000491 11 6 -0.000000957 0.000000554 -0.000000466 12 1 -0.000000246 0.000000094 0.000000419 13 1 -0.000000070 -0.000000030 0.000000163 14 1 0.000000099 0.000000058 -0.000000142 15 8 0.000003237 0.000001838 -0.000003420 16 8 0.000000364 0.000000659 0.000000824 17 16 -0.000002557 -0.000003621 -0.000001034 18 1 -0.000000252 0.000000654 0.000000007 19 1 0.000001382 0.000000154 -0.000000299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007144 RMS 0.000001920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000006850 RMS 0.000001509 Search for a saddle point. Step number 10 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05099 0.00440 0.00645 0.00868 0.01093 Eigenvalues --- 0.01475 0.01680 0.01959 0.02283 0.02295 Eigenvalues --- 0.02570 0.02718 0.02929 0.03041 0.03190 Eigenvalues --- 0.03608 0.06316 0.07632 0.07938 0.08527 Eigenvalues --- 0.09562 0.10287 0.10808 0.10944 0.11159 Eigenvalues --- 0.11264 0.13868 0.14848 0.15040 0.16503 Eigenvalues --- 0.19372 0.23317 0.25345 0.26269 0.26380 Eigenvalues --- 0.26825 0.27149 0.27499 0.28060 0.28139 Eigenvalues --- 0.29808 0.40710 0.41668 0.43378 0.46068 Eigenvalues --- 0.49571 0.59720 0.63711 0.66451 0.70560 Eigenvalues --- 0.86011 Eigenvectors required to have negative eigenvalues: R9 D13 D16 D3 D4 1 0.69083 0.32109 0.29222 -0.26565 -0.21736 R19 R1 D2 A29 R4 1 -0.17134 -0.13778 0.13773 0.12894 0.11466 RFO step: Lambda0=3.365914839D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004919 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 2.59701 0.00000 0.00000 0.00000 0.00000 2.59701 R2 2.04602 0.00000 0.00000 0.00000 0.00000 2.04601 R3 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R4 2.75964 0.00000 0.00000 -0.00001 -0.00001 2.75963 R5 2.76011 0.00000 0.00000 0.00000 0.00000 2.76011 R6 2.58596 0.00001 0.00000 0.00002 0.00002 2.58598 R7 2.75836 0.00000 0.00000 -0.00001 -0.00001 2.75835 R8 2.04947 0.00000 0.00000 0.00001 0.00001 2.04948 R9 3.97411 0.00000 0.00000 0.00005 0.00005 3.97417 R10 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R11 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R12 2.55873 0.00000 0.00000 0.00000 0.00000 2.55873 R13 2.55789 0.00000 0.00000 0.00000 0.00000 2.55789 R14 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R15 4.08138 0.00000 0.00000 0.00016 0.00016 4.08154 R16 2.73753 0.00000 0.00000 0.00000 0.00000 2.73753 R17 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R18 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R19 2.74354 0.00000 0.00000 0.00001 0.00001 2.74355 R20 2.69451 0.00000 0.00000 0.00000 0.00000 2.69451 A1 2.11786 0.00000 0.00000 0.00000 0.00000 2.11786 A2 2.14319 0.00000 0.00000 -0.00001 -0.00001 2.14319 A3 1.96300 0.00000 0.00000 0.00001 0.00001 1.96300 A4 2.12208 0.00000 0.00000 -0.00001 -0.00001 2.12208 A5 2.10224 0.00000 0.00000 0.00001 0.00001 2.10224 A6 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A7 2.11245 0.00000 0.00000 -0.00001 -0.00001 2.11244 A8 2.06086 0.00000 0.00000 0.00001 0.00001 2.06087 A9 2.10317 0.00000 0.00000 0.00001 0.00001 2.10318 A10 2.16417 0.00000 0.00000 -0.00002 -0.00002 2.16415 A11 1.70429 0.00000 0.00000 -0.00002 -0.00002 1.70428 A12 2.13291 0.00000 0.00000 0.00001 0.00001 2.13293 A13 1.97859 0.00000 0.00000 0.00001 0.00001 1.97860 A14 1.74823 0.00000 0.00000 -0.00002 -0.00002 1.74821 A15 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A16 2.12233 0.00000 0.00000 0.00000 0.00000 2.12233 A17 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A18 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A19 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 A20 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A21 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A22 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A23 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A24 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A25 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A26 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A27 2.11821 0.00000 0.00000 -0.00004 -0.00004 2.11817 A28 1.98702 0.00000 0.00000 -0.00004 -0.00004 1.98698 A29 2.27715 0.00000 0.00000 0.00000 0.00000 2.27715 D1 -3.06052 0.00000 0.00000 -0.00002 -0.00002 -3.06054 D2 -0.04715 0.00000 0.00000 -0.00001 -0.00001 -0.04716 D3 0.47121 0.00000 0.00000 -0.00003 -0.00003 0.47118 D4 -2.79861 0.00000 0.00000 -0.00002 -0.00002 -2.79863 D5 -0.02156 0.00000 0.00000 0.00002 0.00002 -0.02154 D6 2.99644 0.00000 0.00000 0.00005 0.00005 2.99650 D7 -3.03846 0.00000 0.00000 0.00001 0.00001 -3.03845 D8 -0.02046 0.00000 0.00000 0.00004 0.00004 -0.02042 D9 0.12164 0.00000 0.00000 -0.00002 -0.00002 0.12161 D10 -3.02143 0.00000 0.00000 -0.00002 -0.00002 -3.02145 D11 3.14003 0.00000 0.00000 -0.00001 -0.00001 3.14002 D12 -0.00304 0.00000 0.00000 -0.00001 -0.00001 -0.00305 D13 -0.37585 0.00000 0.00000 -0.00004 -0.00004 -0.37589 D14 1.03559 0.00000 0.00000 0.00002 0.00002 1.03561 D15 2.90592 0.00000 0.00000 -0.00002 -0.00002 2.90589 D16 2.89231 0.00000 0.00000 -0.00007 -0.00007 2.89224 D17 -1.97942 0.00000 0.00000 -0.00001 -0.00001 -1.97944 D18 -0.10910 0.00000 0.00000 -0.00005 -0.00005 -0.10915 D19 0.03417 0.00000 0.00000 -0.00004 -0.00004 0.03413 D20 -3.11813 0.00000 0.00000 -0.00005 -0.00005 -3.11818 D21 3.05286 0.00000 0.00000 -0.00001 -0.00001 3.05284 D22 -0.09944 0.00000 0.00000 -0.00002 -0.00002 -0.09946 D23 -0.69727 0.00000 0.00000 0.00001 0.00001 -0.69726 D24 -2.87509 0.00000 0.00000 0.00001 0.00001 -2.87508 D25 0.01473 0.00000 0.00000 -0.00002 -0.00002 0.01471 D26 -3.13226 0.00000 0.00000 -0.00001 -0.00001 -3.13227 D27 -3.12840 0.00000 0.00000 -0.00001 -0.00001 -3.12841 D28 0.00780 0.00000 0.00000 -0.00001 -0.00001 0.00779 D29 -0.02336 0.00000 0.00000 0.00002 0.00002 -0.02335 D30 3.12592 0.00000 0.00000 0.00000 0.00000 3.12593 D31 3.12940 0.00000 0.00000 0.00002 0.00002 3.12942 D32 -0.00450 0.00000 0.00000 0.00001 0.00001 -0.00449 D33 -0.00157 0.00000 0.00000 0.00001 0.00001 -0.00155 D34 -3.13796 0.00000 0.00000 0.00001 0.00001 -3.13795 D35 3.13264 0.00000 0.00000 0.00003 0.00003 3.13266 D36 -0.00376 0.00000 0.00000 0.00002 0.00002 -0.00374 D37 1.78155 0.00000 0.00000 -0.00002 -0.00002 1.78153 D38 2.34454 0.00000 0.00000 -0.00005 -0.00005 2.34450 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000268 0.001800 YES RMS Displacement 0.000049 0.001200 YES Predicted change in Energy=-7.823114D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3743 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0827 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0837 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4603 -DE/DX = 0.0 ! ! R5 R(2,7) 1.4606 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3684 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4597 -DE/DX = 0.0 ! ! R8 R(4,9) 1.0845 -DE/DX = 0.0 ! ! R9 R(4,15) 2.103 -DE/DX = 0.0 ! ! R10 R(4,19) 1.0833 -DE/DX = 0.0 ! ! R11 R(5,7) 1.0896 -DE/DX = 0.0 ! ! R12 R(7,11) 1.354 -DE/DX = 0.0 ! ! R13 R(8,10) 1.3536 -DE/DX = 0.0 ! ! R14 R(8,12) 1.0904 -DE/DX = 0.0 ! ! R15 R(9,15) 2.1598 -DE/DX = 0.0 ! ! R16 R(10,11) 1.4486 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0878 -DE/DX = 0.0 ! ! R18 R(11,14) 1.0901 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4518 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.3443 -DE/DX = 0.0 ! ! A2 A(2,1,18) 122.796 -DE/DX = 0.0 ! ! A3 A(6,1,18) 112.4714 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.5865 -DE/DX = 0.0 ! ! A5 A(1,2,7) 120.4493 -DE/DX = 0.0 ! ! A6 A(3,2,7) 117.5738 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.0347 -DE/DX = 0.0 ! ! A8 A(2,3,8) 118.0786 -DE/DX = 0.0 ! ! A9 A(4,3,8) 120.5025 -DE/DX = 0.0 ! ! A10 A(3,4,9) 123.9977 -DE/DX = 0.0 ! ! A11 A(3,4,15) 97.6489 -DE/DX = 0.0 ! ! A12 A(3,4,19) 122.207 -DE/DX = 0.0 ! ! A13 A(9,4,19) 113.3651 -DE/DX = 0.0 ! ! A14 A(15,4,19) 100.1661 -DE/DX = 0.0 ! ! A15 A(2,7,5) 117.0387 -DE/DX = 0.0 ! ! A16 A(2,7,11) 121.6004 -DE/DX = 0.0 ! ! A17 A(5,7,11) 121.3609 -DE/DX = 0.0 ! ! A18 A(3,8,10) 121.6832 -DE/DX = 0.0 ! ! A19 A(3,8,12) 116.9639 -DE/DX = 0.0 ! ! A20 A(10,8,12) 121.3499 -DE/DX = 0.0 ! ! A21 A(8,10,11) 120.2221 -DE/DX = 0.0 ! ! A22 A(8,10,13) 121.8866 -DE/DX = 0.0 ! ! A23 A(11,10,13) 117.8899 -DE/DX = 0.0 ! ! A24 A(7,11,10) 120.8151 -DE/DX = 0.0 ! ! A25 A(7,11,14) 121.5222 -DE/DX = 0.0 ! ! A26 A(10,11,14) 117.6621 -DE/DX = 0.0 ! ! A27 A(4,15,17) 121.3645 -DE/DX = 0.0 ! ! A28 A(9,15,17) 113.8476 -DE/DX = 0.0 ! ! A29 A(15,17,16) 130.4712 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -175.3547 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) -2.7016 -DE/DX = 0.0 ! ! D3 D(18,1,2,3) 26.9984 -DE/DX = 0.0 ! ! D4 D(18,1,2,7) -160.3484 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -1.2351 -DE/DX = 0.0 ! ! D6 D(1,2,3,8) 171.6836 -DE/DX = 0.0 ! ! D7 D(7,2,3,4) -174.091 -DE/DX = 0.0 ! ! D8 D(7,2,3,8) -1.1723 -DE/DX = 0.0 ! ! D9 D(1,2,7,5) 6.9693 -DE/DX = 0.0 ! ! D10 D(1,2,7,11) -173.1151 -DE/DX = 0.0 ! ! D11 D(3,2,7,5) 179.9104 -DE/DX = 0.0 ! ! D12 D(3,2,7,11) -0.1739 -DE/DX = 0.0 ! ! D13 D(2,3,4,9) -21.5348 -DE/DX = 0.0 ! ! D14 D(2,3,4,15) 59.3351 -DE/DX = 0.0 ! ! D15 D(2,3,4,19) 166.4967 -DE/DX = 0.0 ! ! D16 D(8,3,4,9) 165.7174 -DE/DX = 0.0 ! ! D17 D(8,3,4,15) -113.4127 -DE/DX = 0.0 ! ! D18 D(8,3,4,19) -6.2511 -DE/DX = 0.0 ! ! D19 D(2,3,8,10) 1.9577 -DE/DX = 0.0 ! ! D20 D(2,3,8,12) -178.6557 -DE/DX = 0.0 ! ! D21 D(4,3,8,10) 174.9157 -DE/DX = 0.0 ! ! D22 D(4,3,8,12) -5.6977 -DE/DX = 0.0 ! ! D23 D(3,4,15,17) -39.9505 -DE/DX = 0.0 ! ! D24 D(19,4,15,17) -164.7304 -DE/DX = 0.0 ! ! D25 D(2,7,11,10) 0.8439 -DE/DX = 0.0 ! ! D26 D(2,7,11,14) -179.4653 -DE/DX = 0.0 ! ! D27 D(5,7,11,10) -179.244 -DE/DX = 0.0 ! ! D28 D(5,7,11,14) 0.4467 -DE/DX = 0.0 ! ! D29 D(3,8,10,11) -1.3386 -DE/DX = 0.0 ! ! D30 D(3,8,10,13) 179.1021 -DE/DX = 0.0 ! ! D31 D(12,8,10,11) 179.3016 -DE/DX = 0.0 ! ! D32 D(12,8,10,13) -0.2577 -DE/DX = 0.0 ! ! D33 D(8,10,11,7) -0.0897 -DE/DX = 0.0 ! ! D34 D(8,10,11,14) -179.7921 -DE/DX = 0.0 ! ! D35 D(13,10,11,7) 179.4869 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) -0.2154 -DE/DX = 0.0 ! ! D37 D(4,15,17,16) 102.0754 -DE/DX = 0.0 ! ! D38 D(9,15,17,16) 134.3324 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.809991 1.150309 -0.005161 2 6 0 -2.959733 1.491153 -0.676394 3 6 0 -3.182810 2.846554 -1.172087 4 6 0 -2.260329 3.835277 -0.962167 5 1 0 -3.752006 -0.543486 -0.681589 6 1 0 -1.615196 0.128574 0.295446 7 6 0 -3.927683 0.464957 -1.054965 8 6 0 -4.338876 3.082211 -2.031496 9 1 0 -1.512489 3.810184 -0.177105 10 6 0 -5.210946 2.093132 -2.337087 11 6 0 -4.997612 0.751616 -1.833715 12 1 0 -4.475456 4.095780 -2.409565 13 1 0 -6.081417 2.268393 -2.965506 14 1 0 -5.723929 -0.013465 -2.108416 15 8 0 -0.639898 2.918446 -1.940062 16 8 0 -0.662629 0.423372 -2.716108 17 16 0 -0.389567 1.493879 -1.814684 18 1 0 -1.226113 1.866979 0.560457 19 1 0 -2.294683 4.779084 -1.492775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374276 0.000000 3 C 2.474590 1.460338 0.000000 4 C 2.885779 2.462874 1.368433 0.000000 5 H 2.664191 2.183456 3.472311 4.634370 0.000000 6 H 1.082706 2.146829 3.463882 3.967043 2.443812 7 C 2.460978 1.460589 2.498111 3.761348 1.089600 8 C 3.772737 2.503958 1.459661 2.455796 3.913099 9 H 2.681978 2.778796 2.169917 1.084535 4.921826 10 C 4.230046 2.861510 2.457277 3.692102 3.438158 11 C 3.696417 2.457491 2.849566 4.214413 2.134530 12 H 4.643454 3.476403 2.182396 2.658874 5.003206 13 H 5.315904 3.948297 3.457246 4.590121 4.306867 14 H 4.593143 3.457650 3.938745 5.303134 2.491032 15 O 2.870412 3.002608 2.657320 2.103010 4.822234 16 O 3.032178 3.252272 3.821927 4.155725 3.823393 17 S 2.325944 2.810954 3.169363 3.115876 4.091546 18 H 1.083723 2.162518 2.791046 2.694844 3.705827 19 H 3.951699 3.452427 2.150879 1.083280 5.577773 6 7 8 9 10 6 H 0.000000 7 C 2.698955 0.000000 8 C 4.642959 2.823599 0.000000 9 H 3.713233 4.218334 3.457915 0.000000 10 C 4.870229 2.437530 1.353577 4.614366 0.000000 11 C 4.045028 1.354022 2.429964 4.923949 1.448640 12 H 5.588998 3.913805 1.090372 3.720836 2.134666 13 H 5.929567 3.397223 2.138019 5.570225 1.087818 14 H 4.762396 2.136621 3.392271 6.007202 2.180182 15 O 3.705683 4.196728 3.703730 2.159774 4.661893 16 O 3.172341 3.663564 4.588346 4.317324 4.859933 17 S 2.796225 3.762195 4.262259 3.050883 4.886482 18 H 1.801019 3.445828 4.228985 2.098107 4.932120 19 H 5.028586 4.633579 2.710779 1.811513 4.053615 11 12 13 14 15 11 C 0.000000 12 H 3.433319 0.000000 13 H 2.180870 2.495501 0.000000 14 H 1.090113 4.305261 2.463590 0.000000 15 O 4.867867 4.039561 5.575324 5.871271 0.000000 16 O 4.436039 5.302660 5.729709 5.116334 2.613075 17 S 4.667483 4.880396 5.858448 5.551016 1.451818 18 H 4.604379 4.934250 6.013945 5.557815 2.775216 19 H 4.862362 2.462353 4.776177 5.925139 2.529891 16 17 18 19 16 O 0.000000 17 S 1.425872 0.000000 18 H 3.624554 2.545645 0.000000 19 H 4.809612 3.811254 3.719940 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.678305 -0.620592 1.546212 2 6 0 -0.489713 -0.335194 0.880693 3 6 0 -0.762767 0.998564 0.352377 4 6 0 0.129261 2.021896 0.524678 5 1 0 -1.215014 -2.393842 0.938891 6 1 0 0.909907 -1.627097 1.871109 7 6 0 -1.427922 -1.401938 0.541366 8 6 0 -1.935859 1.173641 -0.498395 9 1 0 0.886618 2.041990 1.300708 10 6 0 -2.778609 0.149034 -0.766947 11 6 0 -2.515657 -1.170962 -0.231200 12 1 0 -2.109916 2.171808 -0.901235 13 1 0 -3.661610 0.279181 -1.388815 14 1 0 -3.219710 -1.966223 -0.476586 15 8 0 1.767311 1.132272 -0.448983 16 8 0 1.817168 -1.382043 -1.158837 17 16 0 2.065551 -0.279587 -0.289349 18 1 0 1.244979 0.129449 2.085448 19 1 0 0.057873 2.949603 -0.030081 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575192 0.8107272 0.6888563 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98977 Alpha occ. eigenvalues -- -0.90294 -0.84632 -0.77303 -0.74639 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56409 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37828 -0.34187 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00814 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14092 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18732 0.19371 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28457 0.29401 Alpha virt. eigenvalues -- 0.30005 0.30520 0.33598 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98977 1 1 C 1S 0.09884 0.18263 -0.02668 -0.30868 -0.30688 2 1PX 0.00116 -0.08344 0.03499 0.07196 0.09603 3 1PY 0.01571 0.03645 0.01516 -0.05435 0.02752 4 1PZ -0.04585 -0.04853 0.01271 0.04141 0.04128 5 2 C 1S 0.09722 0.38045 -0.12680 -0.27198 -0.30997 6 1PX 0.03425 -0.03685 0.04713 -0.15042 -0.04023 7 1PY 0.00677 0.03570 0.01150 -0.08261 0.18563 8 1PZ -0.00917 -0.04392 0.02570 -0.06012 -0.06058 9 3 C 1S 0.06816 0.38381 -0.10973 -0.27891 0.29207 10 1PX 0.02353 -0.01061 0.04870 -0.16611 -0.03749 11 1PY -0.01770 -0.05939 0.03623 -0.04587 0.19155 12 1PZ 0.00482 -0.00586 0.01388 -0.08309 -0.08855 13 4 C 1S 0.04405 0.20568 -0.00365 -0.33847 0.31398 14 1PX 0.00053 -0.05322 0.03963 0.04411 -0.08910 15 1PY -0.02947 -0.08543 0.00446 0.08567 -0.03169 16 1PZ -0.00117 -0.00996 0.00108 -0.01455 -0.04007 17 5 H 1S 0.01326 0.09188 -0.05033 0.03754 -0.16769 18 6 H 1S 0.03501 0.05693 -0.01692 -0.10552 -0.14018 19 7 C 1S 0.03678 0.30298 -0.16233 0.15002 -0.36707 20 1PX 0.01453 -0.00724 0.01903 -0.15422 -0.04002 21 1PY 0.01570 0.10459 -0.04556 -0.00651 -0.01963 22 1PZ 0.00064 -0.03300 0.02463 -0.09604 -0.01961 23 8 C 1S 0.02353 0.30723 -0.15148 0.14487 0.38240 24 1PX 0.01036 0.03228 0.00478 -0.13181 0.03104 25 1PY -0.00767 -0.09033 0.05329 -0.10975 0.01348 26 1PZ 0.00674 0.04647 -0.01384 -0.05438 0.01746 27 9 H 1S 0.02620 0.08192 0.01763 -0.15044 0.09582 28 10 C 1S 0.01504 0.27693 -0.16403 0.36625 0.17675 29 1PX 0.00850 0.09259 -0.04630 0.03901 0.04929 30 1PY -0.00031 -0.00294 0.00635 -0.04770 0.13498 31 1PZ 0.00494 0.06168 -0.03271 0.03947 -0.00471 32 11 C 1S 0.01744 0.28018 -0.16936 0.37493 -0.15797 33 1PX 0.00948 0.07614 -0.03873 0.01536 -0.08769 34 1PY 0.00541 0.07247 -0.03901 0.06648 0.07889 35 1PZ 0.00375 0.03008 -0.01485 -0.00704 -0.07869 36 12 H 1S 0.00664 0.09597 -0.04541 0.03481 0.17745 37 13 H 1S 0.00299 0.07872 -0.04975 0.13847 0.07087 38 14 H 1S 0.00366 0.08044 -0.05200 0.14334 -0.06411 39 15 O 1S 0.39513 0.16924 0.59365 0.15445 0.03066 40 1PX 0.02487 -0.01491 0.04289 0.05874 -0.02198 41 1PY -0.23578 -0.03174 -0.17857 -0.06509 0.01467 42 1PZ 0.00746 0.03343 0.04027 -0.03086 0.00264 43 16 O 1S 0.47507 -0.28193 -0.47892 -0.02377 0.05896 44 1PX 0.02955 -0.02665 -0.03268 0.00838 0.00905 45 1PY 0.22481 -0.07528 -0.09054 0.00981 0.01409 46 1PZ 0.14907 -0.05983 -0.10117 -0.01354 -0.00149 47 17 S 1S 0.62512 -0.05899 0.05841 0.03921 -0.00586 48 1PX -0.12196 -0.02339 -0.01400 0.03445 0.01738 49 1PY 0.01080 0.16727 0.42120 0.08141 -0.00053 50 1PZ -0.18348 0.09980 0.09835 -0.05422 -0.04740 51 1D 0 -0.02558 -0.00853 -0.03372 -0.01125 -0.00119 52 1D+1 0.01121 -0.00766 -0.00702 0.00485 0.00459 53 1D-1 0.04962 -0.02977 -0.05370 -0.00610 0.00755 54 1D+2 -0.08189 0.00794 -0.02462 -0.01970 -0.00526 55 1D-2 -0.00389 -0.01390 -0.03385 -0.00481 -0.00161 56 18 H 1S 0.04545 0.07305 0.00802 -0.13946 -0.09545 57 19 H 1S 0.01078 0.06884 -0.00175 -0.11759 0.14625 6 7 8 9 10 O O O O O Eigenvalues -- -0.90294 -0.84632 -0.77303 -0.74639 -0.71335 1 1 C 1S -0.33200 0.31790 -0.16511 -0.09025 0.23976 2 1PX 0.02960 0.09550 -0.07814 -0.16668 0.10617 3 1PY 0.00326 0.02338 0.14302 -0.01677 0.00500 4 1PZ 0.01045 0.05888 -0.08026 -0.02334 0.13810 5 2 C 1S -0.13617 -0.18340 0.20363 0.16174 -0.13088 6 1PX -0.14826 0.22227 -0.01403 -0.04674 0.09432 7 1PY 0.01979 -0.00031 0.30596 -0.10001 0.13130 8 1PZ -0.08518 0.12751 -0.08085 0.02868 0.05403 9 3 C 1S 0.10888 -0.19990 0.21730 -0.14606 0.16045 10 1PX 0.13705 0.17437 0.10163 0.08221 -0.11980 11 1PY 0.14116 0.14448 -0.25721 -0.06326 0.03446 12 1PZ 0.04170 0.06553 0.14592 0.06734 -0.08917 13 4 C 1S 0.36728 0.27447 -0.15000 0.12079 -0.20912 14 1PX -0.01727 0.09132 -0.02567 0.14434 -0.10422 15 1PY -0.00273 0.05760 -0.17512 0.07432 -0.11821 16 1PZ -0.00293 0.05002 0.04926 0.02348 -0.07159 17 5 H 1S 0.11608 -0.07447 -0.25268 0.02461 -0.06669 18 6 H 1S -0.14841 0.15592 -0.17932 -0.06040 0.15027 19 7 C 1S 0.28025 -0.19862 -0.29883 0.04901 -0.12705 20 1PX -0.16265 -0.12120 -0.01987 0.15538 -0.18488 21 1PY -0.05310 -0.07509 0.18804 0.06582 -0.06200 22 1PZ -0.08803 -0.06445 -0.06074 0.09165 -0.09873 23 8 C 1S -0.30083 -0.17143 -0.28633 -0.07348 0.10649 24 1PX 0.13936 -0.14439 0.05281 -0.15106 0.18572 25 1PY 0.06896 -0.04313 -0.17303 -0.07631 0.08888 26 1PZ 0.07018 -0.08815 0.08590 -0.08116 0.10134 27 9 H 1S 0.15464 0.19283 -0.06936 0.12477 -0.16430 28 10 C 1S -0.26366 0.30220 0.10913 0.16770 -0.18833 29 1PX -0.03378 -0.11956 -0.06544 -0.05362 0.07108 30 1PY -0.20568 -0.15400 -0.22695 0.06319 -0.09169 31 1PZ 0.03406 -0.03767 0.02126 -0.05287 0.07415 32 11 C 1S 0.30189 0.27570 0.10343 -0.14674 0.19183 33 1PX 0.08464 -0.16802 -0.14114 0.00150 -0.04886 34 1PY -0.14293 0.05062 0.14544 0.10889 -0.12682 35 1PZ 0.09581 -0.12550 -0.13064 -0.02701 0.00519 36 12 H 1S -0.12568 -0.06556 -0.24986 -0.04251 0.05752 37 13 H 1S -0.12726 0.19353 0.05822 0.12449 -0.15392 38 14 H 1S 0.15052 0.18170 0.05571 -0.11079 0.16354 39 15 O 1S 0.05732 -0.05197 -0.03150 0.41804 0.29725 40 1PX -0.03521 -0.04909 0.00430 -0.07435 -0.01833 41 1PY 0.03715 0.03395 -0.03243 0.25308 0.15718 42 1PZ 0.00896 0.05785 -0.01114 -0.02186 -0.04155 43 16 O 1S 0.06568 -0.01845 -0.00127 0.40032 0.31365 44 1PX 0.00669 -0.00849 -0.00029 -0.03160 -0.03584 45 1PY 0.00565 -0.00715 0.00759 -0.14191 -0.15212 46 1PZ -0.01140 0.02218 -0.01048 -0.13651 -0.11188 47 17 S 1S -0.04023 0.03297 -0.00697 -0.41634 -0.31013 48 1PX 0.01674 -0.03054 -0.00519 -0.01563 -0.02093 49 1PY 0.00276 -0.03434 0.01493 -0.00275 -0.00061 50 1PZ -0.05380 0.07897 -0.02598 -0.08777 -0.00340 51 1D 0 -0.00179 0.00710 -0.00204 -0.00191 0.00133 52 1D+1 0.00519 -0.00551 0.00104 0.00489 -0.00107 53 1D-1 0.00822 0.00405 0.00035 0.01273 -0.00116 54 1D+2 -0.00410 0.01051 0.00028 -0.00766 -0.00642 55 1D-2 -0.00227 0.00062 -0.00223 -0.00006 0.00124 56 18 H 1S -0.13516 0.20957 -0.07440 -0.10494 0.18002 57 19 H 1S 0.16776 0.13581 -0.17390 0.08564 -0.13452 11 12 13 14 15 O O O O O Eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56409 -0.54223 1 1 C 1S 0.06815 -0.05981 -0.02747 0.04064 -0.01657 2 1PX 0.25319 0.06635 -0.26016 -0.09830 0.07588 3 1PY 0.02640 0.32441 0.11956 0.11922 -0.06329 4 1PZ 0.14570 -0.02015 -0.21399 0.22733 0.09508 5 2 C 1S -0.10236 -0.02696 0.20188 0.05862 0.02353 6 1PX -0.15140 0.08172 0.16005 -0.10870 -0.12603 7 1PY 0.05270 0.27298 -0.03031 0.07572 0.08704 8 1PZ -0.09880 -0.01192 0.05992 0.20843 -0.02677 9 3 C 1S -0.09190 -0.02705 -0.21228 -0.01083 0.06878 10 1PX -0.11643 0.17191 -0.10945 -0.11264 -0.09375 11 1PY -0.15451 -0.16601 -0.14001 0.01966 -0.13596 12 1PZ -0.02313 0.17009 -0.05928 0.21459 0.02851 13 4 C 1S 0.06475 -0.05332 0.01708 0.04890 -0.03255 14 1PX 0.22169 0.17264 0.20517 -0.07226 0.13492 15 1PY 0.15024 -0.20805 0.29069 0.13076 -0.00039 16 1PZ 0.09526 0.21576 -0.00983 0.19770 0.06730 17 5 H 1S -0.17605 0.10699 -0.24343 -0.02849 0.06250 18 6 H 1S 0.07795 -0.21223 -0.17338 -0.02490 0.06889 19 7 C 1S -0.00619 0.07845 -0.18115 -0.00658 -0.00804 20 1PX -0.11176 -0.19915 -0.05141 -0.07881 0.04879 21 1PY 0.22485 -0.20049 0.18750 0.05285 -0.05404 22 1PZ -0.12768 -0.07263 -0.10221 0.08092 0.08924 23 8 C 1S -0.00557 0.08366 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0.00681 0.05617 -0.05058 0.08531 -0.25813 44 1PX 0.00312 -0.04405 -0.01649 0.29477 0.30339 45 1PY -0.02291 -0.05165 0.05080 0.00583 0.20709 46 1PZ 0.04022 0.00129 0.03779 -0.26845 0.35893 47 17 S 1S 0.03072 -0.00734 0.01927 -0.00646 0.07336 48 1PX 0.00188 -0.06361 -0.04071 0.39725 0.22150 49 1PY -0.03500 0.00449 -0.02760 0.18220 -0.30996 50 1PZ 0.08732 0.08972 -0.00890 -0.21493 -0.00504 51 1D 0 0.00267 -0.00280 0.00171 0.01161 0.01557 52 1D+1 -0.00336 -0.00290 0.00068 -0.01494 -0.01176 53 1D-1 0.01246 0.01548 0.00857 -0.01635 0.06067 54 1D+2 0.00076 0.00395 0.00908 -0.03259 -0.01039 55 1D-2 0.00188 -0.00698 0.00373 0.00077 0.02735 56 18 H 1S 0.18854 0.14149 -0.11889 0.11851 0.02530 57 19 H 1S 0.07234 -0.22059 0.18061 0.03612 -0.04289 16 17 18 19 20 O O O O O Eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 1 1 C 1S -0.06368 0.02051 -0.01737 0.02974 -0.02586 2 1PX 0.20499 0.13065 -0.18681 -0.00437 -0.06034 3 1PY 0.00261 0.02102 -0.13426 0.43053 0.38977 4 1PZ 0.02517 0.09362 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0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.852582 Mulliken charges: 1 1 C -0.529618 2 C 0.191559 3 C -0.141883 4 C -0.101530 5 H 0.161784 6 H 0.173590 7 C -0.243016 8 C -0.079290 9 H 0.151143 10 C -0.209048 11 C -0.058301 12 H 0.143519 13 H 0.153602 14 H 0.142547 15 O -0.645444 16 O -0.621890 17 S 1.191531 18 H 0.173327 19 H 0.147418 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.182701 2 C 0.191559 3 C -0.141883 4 C 0.197031 7 C -0.081233 8 C 0.064229 10 C -0.055446 11 C 0.084246 15 O -0.645444 16 O -0.621890 17 S 1.191531 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4336 Y= 1.3976 Z= 2.4956 Tot= 2.8930 N-N= 3.410611039240D+02 E-N=-6.107023997686D+02 KE=-3.438850107608D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166874 -0.910241 2 O -1.097431 -1.073330 3 O -1.081543 -0.901477 4 O -1.015897 -1.014812 5 O -0.989766 -1.004421 6 O -0.902935 -0.910540 7 O -0.846319 -0.860949 8 O -0.773031 -0.778208 9 O -0.746392 -0.663241 10 O -0.713353 -0.678521 11 O -0.633003 -0.623530 12 O -0.610605 -0.581179 13 O -0.591272 -0.608801 14 O -0.564088 -0.457022 15 O -0.542228 -0.411862 16 O -0.534581 -0.438534 17 O -0.527144 -0.524043 18 O -0.517157 -0.439405 19 O -0.510289 -0.510908 20 O -0.496219 -0.483939 21 O -0.478663 -0.444148 22 O -0.454122 -0.442671 23 O -0.439601 -0.332749 24 O -0.433486 -0.429623 25 O -0.424429 -0.287704 26 O -0.399858 -0.381539 27 O -0.378280 -0.372103 28 O -0.341875 -0.293104 29 O -0.310621 -0.335647 30 V -0.035468 -0.293177 31 V -0.008135 -0.172465 32 V 0.022675 -0.138749 33 V 0.031841 -0.272282 34 V 0.045121 -0.197337 35 V 0.093211 -0.224267 36 V 0.104193 -0.046675 37 V 0.140924 -0.216702 38 V 0.143111 -0.210925 39 V 0.158657 -0.229719 40 V 0.169283 -0.198196 41 V 0.181690 -0.213867 42 V 0.187317 -0.207650 43 V 0.193706 -0.211953 44 V 0.206815 -0.223422 45 V 0.208171 -0.236789 46 V 0.212832 -0.253319 47 V 0.214351 -0.248323 48 V 0.214707 -0.242278 49 V 0.223195 -0.221078 50 V 0.224976 -0.220829 51 V 0.226758 -0.233530 52 V 0.233131 -0.242236 53 V 0.284573 -0.064572 54 V 0.294010 -0.120916 55 V 0.300051 -0.096019 56 V 0.305201 -0.103162 57 V 0.335979 -0.038827 Total kinetic energy from orbitals=-3.438850107608D+01 1|1| IMPERIAL COLLEGE-CHWS-267|FTS|RPM6|ZDO|C8H8O2S1|JHT114|06-Feb-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine pop=full gfprint||Title Card Required||0,1|C,-1.8099908309 ,1.1503086026,-0.0051614881|C,-2.9597328813,1.4911534987,-0.6763937012 |C,-3.1828095275,2.8465543825,-1.1720865834|C,-2.2603290416,3.83527703 63,-0.9621669045|H,-3.7520058146,-0.5434856003,-0.6815885313|H,-1.6151 960858,0.128574018,0.2954459995|C,-3.9276825051,0.4649571732,-1.054965 0901|C,-4.3388763437,3.0822114758,-2.0314962006|H,-1.5124889097,3.8101 836308,-0.1771050455|C,-5.2109461438,2.0931319052,-2.3370866315|C,-4.9 976123371,0.7516162382,-1.833715263|H,-4.4754563586,4.0957799491,-2.40 95651987|H,-6.081417094,2.2683930223,-2.9655064924|H,-5.7239294429,-0. 0134648945,-2.1084157862|O,-0.6398983221,2.9184460549,-1.9400615494|O, -0.6626289834,0.4233719962,-2.7161075195|S,-0.3895673475,1.4938788271, -1.8146841935|H,-1.2261126757,1.8669789599,0.5604572502|H,-2.294682674 9,4.7790835241,-1.4927745407||Version=EM64W-G09RevD.01|State=1-A|HF=-0 .0054083|RMSD=3.922e-009|RMSF=1.920e-006|Dipole=-0.1649765,0.529159,0. 9940944|PG=C01 [X(C8H8O2S1)]||@ My opinions may have changed, but not the fact that I am right. -- Ashleigh Brilliant Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 16:39:56 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_endo.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.8099908309,1.1503086026,-0.0051614881 C,0,-2.9597328813,1.4911534987,-0.6763937012 C,0,-3.1828095275,2.8465543825,-1.1720865834 C,0,-2.2603290416,3.8352770363,-0.9621669045 H,0,-3.7520058146,-0.5434856003,-0.6815885313 H,0,-1.6151960858,0.128574018,0.2954459995 C,0,-3.9276825051,0.4649571732,-1.0549650901 C,0,-4.3388763437,3.0822114758,-2.0314962006 H,0,-1.5124889097,3.8101836308,-0.1771050455 C,0,-5.2109461438,2.0931319052,-2.3370866315 C,0,-4.9976123371,0.7516162382,-1.833715263 H,0,-4.4754563586,4.0957799491,-2.4095651987 H,0,-6.081417094,2.2683930223,-2.9655064924 H,0,-5.7239294429,-0.0134648945,-2.1084157862 O,0,-0.6398983221,2.9184460549,-1.9400615494 O,0,-0.6626289834,0.4233719962,-2.7161075195 S,0,-0.3895673475,1.4938788271,-1.8146841935 H,0,-1.2261126757,1.8669789599,0.5604572502 H,0,-2.2946826749,4.7790835241,-1.4927745407 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3743 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0827 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.0837 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4603 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.4606 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3684 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.4597 calculate D2E/DX2 analytically ! ! R8 R(4,9) 1.0845 calculate D2E/DX2 analytically ! ! R9 R(4,15) 2.103 calculate D2E/DX2 analytically ! ! R10 R(4,19) 1.0833 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.0896 calculate D2E/DX2 analytically ! ! R12 R(7,11) 1.354 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.3536 calculate D2E/DX2 analytically ! ! R14 R(8,12) 1.0904 calculate D2E/DX2 analytically ! ! R15 R(9,15) 2.1598 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.4486 calculate D2E/DX2 analytically ! ! R17 R(10,13) 1.0878 calculate D2E/DX2 analytically ! ! R18 R(11,14) 1.0901 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4518 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4259 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.3443 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 122.796 calculate D2E/DX2 analytically ! ! A3 A(6,1,18) 112.4714 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.5865 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 120.4493 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 117.5738 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.0347 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 118.0786 calculate D2E/DX2 analytically ! ! A9 A(4,3,8) 120.5025 calculate D2E/DX2 analytically ! ! A10 A(3,4,9) 123.9977 calculate D2E/DX2 analytically ! ! A11 A(3,4,15) 97.6489 calculate D2E/DX2 analytically ! ! A12 A(3,4,19) 122.207 calculate D2E/DX2 analytically ! ! A13 A(9,4,19) 113.3651 calculate D2E/DX2 analytically ! ! A14 A(15,4,19) 100.1661 calculate D2E/DX2 analytically ! ! A15 A(2,7,5) 117.0387 calculate D2E/DX2 analytically ! ! A16 A(2,7,11) 121.6004 calculate D2E/DX2 analytically ! ! A17 A(5,7,11) 121.3609 calculate D2E/DX2 analytically ! ! A18 A(3,8,10) 121.6832 calculate D2E/DX2 analytically ! ! A19 A(3,8,12) 116.9639 calculate D2E/DX2 analytically ! ! A20 A(10,8,12) 121.3499 calculate D2E/DX2 analytically ! ! A21 A(8,10,11) 120.2221 calculate D2E/DX2 analytically ! ! A22 A(8,10,13) 121.8866 calculate D2E/DX2 analytically ! ! A23 A(11,10,13) 117.8899 calculate D2E/DX2 analytically ! ! A24 A(7,11,10) 120.8151 calculate D2E/DX2 analytically ! ! A25 A(7,11,14) 121.5222 calculate D2E/DX2 analytically ! ! A26 A(10,11,14) 117.6621 calculate D2E/DX2 analytically ! ! A27 A(4,15,17) 121.3645 calculate D2E/DX2 analytically ! ! A28 A(9,15,17) 113.8476 calculate D2E/DX2 analytically ! ! A29 A(15,17,16) 130.4712 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -175.3547 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) -2.7016 calculate D2E/DX2 analytically ! ! D3 D(18,1,2,3) 26.9984 calculate D2E/DX2 analytically ! ! D4 D(18,1,2,7) -160.3484 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) -1.2351 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,8) 171.6836 calculate D2E/DX2 analytically ! ! D7 D(7,2,3,4) -174.091 calculate D2E/DX2 analytically ! ! D8 D(7,2,3,8) -1.1723 calculate D2E/DX2 analytically ! ! D9 D(1,2,7,5) 6.9693 calculate D2E/DX2 analytically ! ! D10 D(1,2,7,11) -173.1151 calculate D2E/DX2 analytically ! ! D11 D(3,2,7,5) 179.9104 calculate D2E/DX2 analytically ! ! D12 D(3,2,7,11) -0.1739 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,9) -21.5348 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,15) 59.3351 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,19) 166.4967 calculate D2E/DX2 analytically ! ! D16 D(8,3,4,9) 165.7174 calculate D2E/DX2 analytically ! ! D17 D(8,3,4,15) -113.4127 calculate D2E/DX2 analytically ! ! D18 D(8,3,4,19) -6.2511 calculate D2E/DX2 analytically ! ! D19 D(2,3,8,10) 1.9577 calculate D2E/DX2 analytically ! ! D20 D(2,3,8,12) -178.6557 calculate D2E/DX2 analytically ! ! D21 D(4,3,8,10) 174.9157 calculate D2E/DX2 analytically ! ! D22 D(4,3,8,12) -5.6977 calculate D2E/DX2 analytically ! ! D23 D(3,4,15,17) -39.9505 calculate D2E/DX2 analytically ! ! D24 D(19,4,15,17) -164.7304 calculate D2E/DX2 analytically ! ! D25 D(2,7,11,10) 0.8439 calculate D2E/DX2 analytically ! ! D26 D(2,7,11,14) -179.4653 calculate D2E/DX2 analytically ! ! D27 D(5,7,11,10) -179.244 calculate D2E/DX2 analytically ! ! D28 D(5,7,11,14) 0.4467 calculate D2E/DX2 analytically ! ! D29 D(3,8,10,11) -1.3386 calculate D2E/DX2 analytically ! ! D30 D(3,8,10,13) 179.1021 calculate D2E/DX2 analytically ! ! D31 D(12,8,10,11) 179.3016 calculate D2E/DX2 analytically ! ! D32 D(12,8,10,13) -0.2577 calculate D2E/DX2 analytically ! ! D33 D(8,10,11,7) -0.0897 calculate D2E/DX2 analytically ! ! D34 D(8,10,11,14) -179.7921 calculate D2E/DX2 analytically ! ! D35 D(13,10,11,7) 179.4869 calculate D2E/DX2 analytically ! ! D36 D(13,10,11,14) -0.2154 calculate D2E/DX2 analytically ! ! D37 D(4,15,17,16) 102.0754 calculate D2E/DX2 analytically ! ! D38 D(9,15,17,16) 134.3324 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.809991 1.150309 -0.005161 2 6 0 -2.959733 1.491153 -0.676394 3 6 0 -3.182810 2.846554 -1.172087 4 6 0 -2.260329 3.835277 -0.962167 5 1 0 -3.752006 -0.543486 -0.681589 6 1 0 -1.615196 0.128574 0.295446 7 6 0 -3.927683 0.464957 -1.054965 8 6 0 -4.338876 3.082211 -2.031496 9 1 0 -1.512489 3.810184 -0.177105 10 6 0 -5.210946 2.093132 -2.337087 11 6 0 -4.997612 0.751616 -1.833715 12 1 0 -4.475456 4.095780 -2.409565 13 1 0 -6.081417 2.268393 -2.965506 14 1 0 -5.723929 -0.013465 -2.108416 15 8 0 -0.639898 2.918446 -1.940062 16 8 0 -0.662629 0.423372 -2.716108 17 16 0 -0.389567 1.493879 -1.814684 18 1 0 -1.226113 1.866979 0.560457 19 1 0 -2.294683 4.779084 -1.492775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374276 0.000000 3 C 2.474590 1.460338 0.000000 4 C 2.885779 2.462874 1.368433 0.000000 5 H 2.664191 2.183456 3.472311 4.634370 0.000000 6 H 1.082706 2.146829 3.463882 3.967043 2.443812 7 C 2.460978 1.460589 2.498111 3.761348 1.089600 8 C 3.772737 2.503958 1.459661 2.455796 3.913099 9 H 2.681978 2.778796 2.169917 1.084535 4.921826 10 C 4.230046 2.861510 2.457277 3.692102 3.438158 11 C 3.696417 2.457491 2.849566 4.214413 2.134530 12 H 4.643454 3.476403 2.182396 2.658874 5.003206 13 H 5.315904 3.948297 3.457246 4.590121 4.306867 14 H 4.593143 3.457650 3.938745 5.303134 2.491032 15 O 2.870412 3.002608 2.657320 2.103010 4.822234 16 O 3.032178 3.252272 3.821927 4.155725 3.823393 17 S 2.325944 2.810954 3.169363 3.115876 4.091546 18 H 1.083723 2.162518 2.791046 2.694844 3.705827 19 H 3.951699 3.452427 2.150879 1.083280 5.577773 6 7 8 9 10 6 H 0.000000 7 C 2.698955 0.000000 8 C 4.642959 2.823599 0.000000 9 H 3.713233 4.218334 3.457915 0.000000 10 C 4.870229 2.437530 1.353577 4.614366 0.000000 11 C 4.045028 1.354022 2.429964 4.923949 1.448640 12 H 5.588998 3.913805 1.090372 3.720836 2.134666 13 H 5.929567 3.397223 2.138019 5.570225 1.087818 14 H 4.762396 2.136621 3.392271 6.007202 2.180182 15 O 3.705683 4.196728 3.703730 2.159774 4.661893 16 O 3.172341 3.663564 4.588346 4.317324 4.859933 17 S 2.796225 3.762195 4.262259 3.050883 4.886482 18 H 1.801019 3.445828 4.228985 2.098107 4.932120 19 H 5.028586 4.633579 2.710779 1.811513 4.053615 11 12 13 14 15 11 C 0.000000 12 H 3.433319 0.000000 13 H 2.180870 2.495501 0.000000 14 H 1.090113 4.305261 2.463590 0.000000 15 O 4.867867 4.039561 5.575324 5.871271 0.000000 16 O 4.436039 5.302660 5.729709 5.116334 2.613075 17 S 4.667483 4.880396 5.858448 5.551016 1.451818 18 H 4.604379 4.934250 6.013945 5.557815 2.775216 19 H 4.862362 2.462353 4.776177 5.925139 2.529891 16 17 18 19 16 O 0.000000 17 S 1.425872 0.000000 18 H 3.624554 2.545645 0.000000 19 H 4.809612 3.811254 3.719940 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.678305 -0.620592 1.546212 2 6 0 -0.489713 -0.335194 0.880693 3 6 0 -0.762767 0.998564 0.352377 4 6 0 0.129261 2.021896 0.524678 5 1 0 -1.215014 -2.393842 0.938891 6 1 0 0.909907 -1.627097 1.871109 7 6 0 -1.427922 -1.401938 0.541366 8 6 0 -1.935859 1.173641 -0.498395 9 1 0 0.886618 2.041990 1.300708 10 6 0 -2.778609 0.149034 -0.766947 11 6 0 -2.515657 -1.170962 -0.231200 12 1 0 -2.109916 2.171808 -0.901235 13 1 0 -3.661610 0.279181 -1.388815 14 1 0 -3.219710 -1.966223 -0.476586 15 8 0 1.767311 1.132272 -0.448983 16 8 0 1.817168 -1.382043 -1.158837 17 16 0 2.065551 -0.279587 -0.289349 18 1 0 1.244979 0.129449 2.085448 19 1 0 0.057873 2.949603 -0.030081 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575192 0.8107272 0.6888563 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.281811466157 -1.172748004153 2.921916637633 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -0.925424016288 -0.633424979217 1.664268340528 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.441421036554 1.887012394748 0.665896626508 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 0.244267696446 3.820828825878 0.991497170237 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 H5 Shell 5 S 6 bf 17 - 17 -2.296044123502 -4.523705713862 1.774247263610 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 H6 Shell 6 S 6 bf 18 - 18 1.719474916409 -3.074768510320 3.535882868769 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 C7 Shell 7 SP 6 bf 19 - 22 -2.698382052836 -2.649279160922 1.023033781128 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 23 - 26 -3.658242482837 2.217860904599 -0.941830696860 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 H9 Shell 9 S 6 bf 27 - 27 1.675464869636 3.858802152386 2.457982312480 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -5.250810659787 0.281633299310 -1.449320492783 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -4.753903080518 -2.212797199825 -0.436903950774 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -3.987163116917 4.104121635035 -1.703086960543 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -6.919440395279 0.527576256512 -2.624479246111 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -6.084370916967 -3.715623259783 -0.900617230492 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O15 Shell 15 SP 6 bf 39 - 42 3.339733807496 2.139684150617 -0.848454398526 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O16 Shell 16 SP 6 bf 43 - 46 3.433950073853 -2.611682602967 -2.189884398743 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom S17 Shell 17 SPD 6 bf 47 - 55 3.903324979548 -0.528343506833 -0.546790184572 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom H18 Shell 18 S 6 bf 56 - 56 2.352668855233 0.244622533794 3.940925453724 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 0.109364185149 5.573942151853 -0.056845623826 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0611039240 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_endo.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) = -0.540825077007E-02 A.U. after 2 cycles NFock= 1 Conv=0.50D-09 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.02D-01 Max=4.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.74D-02 Max=8.74D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.71D-02 Max=2.46D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.80D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.34D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.81D-04 Max=3.15D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.91D-05 Max=9.23D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.75D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.28D-06 Max=1.00D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.41D-06 Max=2.62D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=6.32D-07 Max=5.56D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.27D-07 Max=9.94D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.43D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.30D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98977 Alpha occ. eigenvalues -- -0.90294 -0.84632 -0.77303 -0.74639 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56409 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37828 -0.34187 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00814 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14092 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18732 0.19371 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28457 0.29401 Alpha virt. eigenvalues -- 0.30005 0.30520 0.33598 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98977 1 1 C 1S 0.09884 0.18263 -0.02668 -0.30868 -0.30688 2 1PX 0.00116 -0.08344 0.03499 0.07196 0.09603 3 1PY 0.01571 0.03645 0.01516 -0.05435 0.02752 4 1PZ -0.04585 -0.04853 0.01271 0.04141 0.04128 5 2 C 1S 0.09722 0.38045 -0.12680 -0.27198 -0.30997 6 1PX 0.03425 -0.03685 0.04713 -0.15042 -0.04023 7 1PY 0.00677 0.03570 0.01150 -0.08261 0.18563 8 1PZ -0.00917 -0.04392 0.02570 -0.06012 -0.06058 9 3 C 1S 0.06816 0.38381 -0.10973 -0.27891 0.29207 10 1PX 0.02353 -0.01061 0.04870 -0.16611 -0.03749 11 1PY -0.01770 -0.05939 0.03623 -0.04587 0.19155 12 1PZ 0.00482 -0.00586 0.01388 -0.08309 -0.08855 13 4 C 1S 0.04405 0.20568 -0.00365 -0.33847 0.31398 14 1PX 0.00053 -0.05322 0.03963 0.04411 -0.08910 15 1PY -0.02947 -0.08543 0.00446 0.08567 -0.03169 16 1PZ -0.00117 -0.00996 0.00108 -0.01455 -0.04007 17 5 H 1S 0.01326 0.09188 -0.05033 0.03754 -0.16769 18 6 H 1S 0.03501 0.05693 -0.01692 -0.10552 -0.14018 19 7 C 1S 0.03678 0.30298 -0.16233 0.15002 -0.36707 20 1PX 0.01453 -0.00724 0.01903 -0.15422 -0.04002 21 1PY 0.01570 0.10459 -0.04556 -0.00651 -0.01963 22 1PZ 0.00064 -0.03300 0.02463 -0.09604 -0.01961 23 8 C 1S 0.02353 0.30723 -0.15148 0.14487 0.38240 24 1PX 0.01036 0.03228 0.00478 -0.13181 0.03104 25 1PY -0.00767 -0.09033 0.05329 -0.10975 0.01348 26 1PZ 0.00674 0.04647 -0.01384 -0.05438 0.01746 27 9 H 1S 0.02620 0.08192 0.01763 -0.15044 0.09582 28 10 C 1S 0.01504 0.27693 -0.16403 0.36625 0.17675 29 1PX 0.00850 0.09259 -0.04630 0.03901 0.04929 30 1PY -0.00031 -0.00294 0.00635 -0.04770 0.13498 31 1PZ 0.00494 0.06168 -0.03271 0.03947 -0.00471 32 11 C 1S 0.01744 0.28018 -0.16936 0.37493 -0.15797 33 1PX 0.00948 0.07614 -0.03873 0.01536 -0.08769 34 1PY 0.00541 0.07247 -0.03901 0.06648 0.07889 35 1PZ 0.00375 0.03008 -0.01485 -0.00704 -0.07869 36 12 H 1S 0.00664 0.09597 -0.04541 0.03481 0.17745 37 13 H 1S 0.00299 0.07872 -0.04975 0.13847 0.07087 38 14 H 1S 0.00366 0.08044 -0.05200 0.14334 -0.06411 39 15 O 1S 0.39513 0.16924 0.59365 0.15445 0.03066 40 1PX 0.02487 -0.01491 0.04289 0.05874 -0.02198 41 1PY -0.23578 -0.03174 -0.17857 -0.06509 0.01467 42 1PZ 0.00746 0.03343 0.04027 -0.03086 0.00264 43 16 O 1S 0.47507 -0.28193 -0.47892 -0.02377 0.05896 44 1PX 0.02955 -0.02665 -0.03268 0.00838 0.00905 45 1PY 0.22481 -0.07528 -0.09054 0.00981 0.01409 46 1PZ 0.14907 -0.05983 -0.10117 -0.01354 -0.00149 47 17 S 1S 0.62512 -0.05899 0.05841 0.03921 -0.00586 48 1PX -0.12196 -0.02339 -0.01400 0.03445 0.01738 49 1PY 0.01080 0.16727 0.42120 0.08141 -0.00053 50 1PZ -0.18348 0.09980 0.09835 -0.05422 -0.04740 51 1D 0 -0.02558 -0.00853 -0.03372 -0.01125 -0.00119 52 1D+1 0.01121 -0.00766 -0.00702 0.00485 0.00459 53 1D-1 0.04962 -0.02977 -0.05370 -0.00610 0.00755 54 1D+2 -0.08189 0.00794 -0.02462 -0.01970 -0.00526 55 1D-2 -0.00389 -0.01390 -0.03385 -0.00481 -0.00161 56 18 H 1S 0.04545 0.07305 0.00802 -0.13946 -0.09545 57 19 H 1S 0.01078 0.06884 -0.00175 -0.11759 0.14625 6 7 8 9 10 O O O O O Eigenvalues -- -0.90294 -0.84632 -0.77303 -0.74639 -0.71335 1 1 C 1S -0.33200 0.31790 -0.16511 -0.09025 0.23976 2 1PX 0.02960 0.09550 -0.07814 -0.16668 0.10617 3 1PY 0.00326 0.02338 0.14302 -0.01677 0.00500 4 1PZ 0.01045 0.05888 -0.08026 -0.02334 0.13810 5 2 C 1S -0.13617 -0.18340 0.20363 0.16174 -0.13088 6 1PX -0.14826 0.22227 -0.01403 -0.04674 0.09432 7 1PY 0.01979 -0.00031 0.30596 -0.10001 0.13130 8 1PZ -0.08518 0.12751 -0.08085 0.02868 0.05403 9 3 C 1S 0.10888 -0.19990 0.21730 -0.14606 0.16045 10 1PX 0.13705 0.17437 0.10163 0.08221 -0.11980 11 1PY 0.14116 0.14448 -0.25721 -0.06326 0.03446 12 1PZ 0.04170 0.06553 0.14592 0.06734 -0.08917 13 4 C 1S 0.36728 0.27447 -0.15000 0.12079 -0.20912 14 1PX -0.01727 0.09132 -0.02567 0.14434 -0.10422 15 1PY -0.00273 0.05760 -0.17512 0.07432 -0.11821 16 1PZ -0.00293 0.05002 0.04926 0.02348 -0.07159 17 5 H 1S 0.11608 -0.07447 -0.25268 0.02461 -0.06669 18 6 H 1S -0.14841 0.15592 -0.17932 -0.06040 0.15027 19 7 C 1S 0.28025 -0.19862 -0.29883 0.04901 -0.12705 20 1PX -0.16265 -0.12120 -0.01987 0.15538 -0.18488 21 1PY -0.05310 -0.07509 0.18804 0.06582 -0.06200 22 1PZ -0.08803 -0.06445 -0.06074 0.09165 -0.09873 23 8 C 1S -0.30083 -0.17143 -0.28633 -0.07348 0.10649 24 1PX 0.13936 -0.14439 0.05281 -0.15106 0.18572 25 1PY 0.06896 -0.04313 -0.17303 -0.07631 0.08888 26 1PZ 0.07018 -0.08815 0.08590 -0.08116 0.10134 27 9 H 1S 0.15464 0.19283 -0.06936 0.12477 -0.16430 28 10 C 1S -0.26366 0.30220 0.10913 0.16770 -0.18833 29 1PX -0.03378 -0.11956 -0.06544 -0.05362 0.07108 30 1PY -0.20568 -0.15400 -0.22695 0.06319 -0.09169 31 1PZ 0.03406 -0.03767 0.02126 -0.05287 0.07415 32 11 C 1S 0.30189 0.27570 0.10343 -0.14674 0.19183 33 1PX 0.08464 -0.16802 -0.14114 0.00150 -0.04886 34 1PY -0.14293 0.05062 0.14544 0.10889 -0.12682 35 1PZ 0.09581 -0.12550 -0.13064 -0.02701 0.00519 36 12 H 1S -0.12568 -0.06556 -0.24986 -0.04251 0.05752 37 13 H 1S -0.12726 0.19353 0.05822 0.12449 -0.15392 38 14 H 1S 0.15052 0.18170 0.05571 -0.11079 0.16354 39 15 O 1S 0.05732 -0.05197 -0.03150 0.41804 0.29725 40 1PX -0.03521 -0.04909 0.00430 -0.07435 -0.01833 41 1PY 0.03715 0.03395 -0.03243 0.25308 0.15718 42 1PZ 0.00896 0.05785 -0.01114 -0.02186 -0.04155 43 16 O 1S 0.06568 -0.01845 -0.00127 0.40032 0.31365 44 1PX 0.00669 -0.00849 -0.00029 -0.03160 -0.03584 45 1PY 0.00565 -0.00715 0.00759 -0.14191 -0.15212 46 1PZ -0.01140 0.02218 -0.01048 -0.13651 -0.11188 47 17 S 1S -0.04023 0.03297 -0.00697 -0.41634 -0.31013 48 1PX 0.01674 -0.03054 -0.00519 -0.01563 -0.02093 49 1PY 0.00276 -0.03434 0.01493 -0.00275 -0.00061 50 1PZ -0.05380 0.07897 -0.02598 -0.08777 -0.00340 51 1D 0 -0.00179 0.00710 -0.00204 -0.00191 0.00133 52 1D+1 0.00519 -0.00551 0.00104 0.00489 -0.00107 53 1D-1 0.00822 0.00405 0.00035 0.01273 -0.00116 54 1D+2 -0.00410 0.01051 0.00028 -0.00766 -0.00642 55 1D-2 -0.00227 0.00062 -0.00223 -0.00006 0.00124 56 18 H 1S -0.13516 0.20957 -0.07440 -0.10494 0.18002 57 19 H 1S 0.16776 0.13581 -0.17390 0.08564 -0.13452 11 12 13 14 15 O O O O O Eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56409 -0.54223 1 1 C 1S 0.06815 -0.05981 -0.02747 0.04064 -0.01657 2 1PX 0.25319 0.06635 -0.26016 -0.09830 0.07588 3 1PY 0.02640 0.32441 0.11956 0.11922 -0.06329 4 1PZ 0.14570 -0.02015 -0.21399 0.22733 0.09508 5 2 C 1S -0.10236 -0.02696 0.20188 0.05862 0.02353 6 1PX -0.15140 0.08172 0.16005 -0.10870 -0.12603 7 1PY 0.05270 0.27298 -0.03031 0.07572 0.08704 8 1PZ -0.09880 -0.01192 0.05992 0.20843 -0.02677 9 3 C 1S -0.09190 -0.02705 -0.21228 -0.01083 0.06878 10 1PX -0.11643 0.17191 -0.10945 -0.11264 -0.09375 11 1PY -0.15451 -0.16601 -0.14001 0.01966 -0.13596 12 1PZ -0.02313 0.17009 -0.05928 0.21459 0.02851 13 4 C 1S 0.06475 -0.05332 0.01708 0.04890 -0.03255 14 1PX 0.22169 0.17264 0.20517 -0.07226 0.13492 15 1PY 0.15024 -0.20805 0.29069 0.13076 -0.00039 16 1PZ 0.09526 0.21576 -0.00983 0.19770 0.06730 17 5 H 1S -0.17605 0.10699 -0.24343 -0.02849 0.06250 18 6 H 1S 0.07795 -0.21223 -0.17338 -0.02490 0.06889 19 7 C 1S -0.00619 0.07845 -0.18115 -0.00658 -0.00804 20 1PX -0.11176 -0.19915 -0.05141 -0.07881 0.04879 21 1PY 0.22485 -0.20049 0.18750 0.05285 -0.05404 22 1PZ -0.12768 -0.07263 -0.10221 0.08092 0.08924 23 8 C 1S -0.00557 0.08366 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0.00681 0.05617 -0.05058 0.08531 -0.25813 44 1PX 0.00312 -0.04405 -0.01649 0.29477 0.30339 45 1PY -0.02291 -0.05165 0.05080 0.00583 0.20709 46 1PZ 0.04022 0.00129 0.03779 -0.26845 0.35893 47 17 S 1S 0.03072 -0.00734 0.01927 -0.00646 0.07336 48 1PX 0.00188 -0.06361 -0.04071 0.39725 0.22150 49 1PY -0.03500 0.00449 -0.02760 0.18220 -0.30996 50 1PZ 0.08732 0.08972 -0.00890 -0.21493 -0.00504 51 1D 0 0.00267 -0.00280 0.00171 0.01161 0.01557 52 1D+1 -0.00336 -0.00290 0.00068 -0.01494 -0.01176 53 1D-1 0.01246 0.01548 0.00857 -0.01635 0.06067 54 1D+2 0.00076 0.00395 0.00908 -0.03259 -0.01039 55 1D-2 0.00188 -0.00698 0.00373 0.00077 0.02735 56 18 H 1S 0.18854 0.14149 -0.11889 0.11851 0.02530 57 19 H 1S 0.07234 -0.22059 0.18061 0.03612 -0.04289 16 17 18 19 20 O O O O O Eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 1 1 C 1S -0.06368 0.02051 -0.01737 0.02974 -0.02586 2 1PX 0.20499 0.13065 -0.18681 -0.00437 -0.06034 3 1PY 0.00261 0.02102 -0.13426 0.43053 0.38977 4 1PZ 0.02517 0.09362 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0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.852582 Mulliken charges: 1 1 C -0.529618 2 C 0.191559 3 C -0.141883 4 C -0.101530 5 H 0.161784 6 H 0.173590 7 C -0.243016 8 C -0.079290 9 H 0.151143 10 C -0.209048 11 C -0.058301 12 H 0.143519 13 H 0.153602 14 H 0.142547 15 O -0.645444 16 O -0.621890 17 S 1.191531 18 H 0.173327 19 H 0.147418 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.182701 2 C 0.191559 3 C -0.141883 4 C 0.197031 7 C -0.081233 8 C 0.064229 10 C -0.055446 11 C 0.084246 15 O -0.645444 16 O -0.621890 17 S 1.191531 APT charges: 1 1 C -0.820295 2 C 0.421786 3 C -0.389254 4 C 0.035329 5 H 0.181019 6 H 0.226169 7 C -0.377284 8 C 0.002261 9 H 0.133657 10 C -0.388821 11 C 0.092179 12 H 0.161267 13 H 0.194628 14 H 0.172866 15 O -0.518874 16 O -0.584853 17 S 1.084135 18 H 0.186405 19 H 0.187671 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.407721 2 C 0.421786 3 C -0.389254 4 C 0.356656 7 C -0.196265 8 C 0.163528 10 C -0.194192 11 C 0.265044 15 O -0.518874 16 O -0.584853 17 S 1.084135 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4336 Y= 1.3976 Z= 2.4956 Tot= 2.8930 N-N= 3.410611039240D+02 E-N=-6.107023997627D+02 KE=-3.438850107658D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166874 -0.910241 2 O -1.097431 -1.073330 3 O -1.081543 -0.901477 4 O -1.015897 -1.014812 5 O -0.989766 -1.004421 6 O -0.902935 -0.910540 7 O -0.846319 -0.860949 8 O -0.773031 -0.778208 9 O -0.746392 -0.663241 10 O -0.713353 -0.678521 11 O -0.633003 -0.623530 12 O -0.610605 -0.581179 13 O -0.591272 -0.608801 14 O -0.564088 -0.457022 15 O -0.542228 -0.411862 16 O -0.534581 -0.438534 17 O -0.527144 -0.524043 18 O -0.517157 -0.439405 19 O -0.510289 -0.510908 20 O -0.496219 -0.483939 21 O -0.478663 -0.444148 22 O -0.454122 -0.442671 23 O -0.439601 -0.332749 24 O -0.433486 -0.429623 25 O -0.424429 -0.287704 26 O -0.399858 -0.381539 27 O -0.378280 -0.372103 28 O -0.341875 -0.293104 29 O -0.310621 -0.335647 30 V -0.035468 -0.293177 31 V -0.008135 -0.172465 32 V 0.022675 -0.138749 33 V 0.031841 -0.272282 34 V 0.045121 -0.197337 35 V 0.093211 -0.224267 36 V 0.104193 -0.046675 37 V 0.140924 -0.216702 38 V 0.143111 -0.210925 39 V 0.158657 -0.229719 40 V 0.169283 -0.198196 41 V 0.181690 -0.213867 42 V 0.187317 -0.207650 43 V 0.193706 -0.211953 44 V 0.206815 -0.223422 45 V 0.208171 -0.236789 46 V 0.212832 -0.253319 47 V 0.214351 -0.248323 48 V 0.214707 -0.242278 49 V 0.223195 -0.221078 50 V 0.224976 -0.220829 51 V 0.226758 -0.233530 52 V 0.233131 -0.242236 53 V 0.284573 -0.064572 54 V 0.294010 -0.120916 55 V 0.300051 -0.096019 56 V 0.305201 -0.103162 57 V 0.335979 -0.038827 Total kinetic energy from orbitals=-3.438850107658D+01 Exact polarizability: 132.264 0.513 127.162 18.906 -2.747 59.993 Approx polarizability: 99.473 5.275 124.266 19.028 1.583 50.909 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -333.5088 -1.4435 -0.6829 -0.0282 0.2762 0.8261 Low frequencies --- 1.7833 63.4726 84.1192 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2451095 16.0805790 44.7143728 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -333.5088 63.4726 84.1192 Red. masses -- 7.0643 7.4400 5.2917 Frc consts -- 0.4629 0.0177 0.0221 IR Inten -- 32.7120 1.6159 0.0351 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 -0.01 -0.26 0.03 0.04 0.10 0.05 0.08 0.05 2 6 0.00 0.00 -0.06 0.03 0.02 0.10 0.06 0.05 0.01 3 6 0.03 -0.07 -0.04 0.06 -0.01 0.02 -0.01 0.06 0.08 4 6 0.32 -0.17 -0.22 0.01 0.02 0.07 0.01 0.06 0.03 5 1 0.00 0.02 0.02 -0.04 0.05 0.29 0.30 -0.05 -0.31 6 1 0.15 -0.02 -0.25 0.03 0.06 0.15 0.08 0.09 0.04 7 6 0.01 0.02 0.02 0.03 0.01 0.15 0.20 -0.02 -0.17 8 6 0.05 -0.01 0.01 0.16 -0.09 -0.15 -0.06 0.07 0.16 9 1 -0.05 0.00 0.14 -0.04 0.05 0.12 0.09 0.04 -0.05 10 6 0.00 0.00 0.02 0.21 -0.11 -0.18 0.06 0.01 0.01 11 6 -0.01 0.02 0.01 0.12 -0.06 0.00 0.22 -0.04 -0.20 12 1 0.05 0.00 0.02 0.21 -0.12 -0.26 -0.18 0.11 0.32 13 1 0.00 0.04 0.04 0.30 -0.18 -0.32 0.03 0.01 0.04 14 1 0.00 0.01 0.02 0.13 -0.07 0.01 0.34 -0.10 -0.38 15 8 -0.30 0.10 0.15 0.08 0.04 0.14 -0.11 -0.04 -0.13 16 8 -0.03 0.05 0.02 -0.42 0.14 -0.16 -0.17 -0.14 0.16 17 16 -0.09 0.01 0.13 -0.10 -0.02 -0.04 -0.08 -0.02 0.00 18 1 -0.03 -0.04 0.06 0.07 0.06 0.03 -0.01 0.10 0.09 19 1 0.44 -0.26 -0.40 0.04 0.00 0.04 -0.04 0.06 0.05 4 5 6 A A A Frequencies -- 115.1310 176.7670 224.0153 Red. masses -- 6.5561 8.9273 4.8680 Frc consts -- 0.0512 0.1644 0.1439 IR Inten -- 2.6431 1.3605 19.2378 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.08 0.06 0.01 -0.16 -0.08 -0.20 -0.03 0.31 2 6 -0.03 -0.02 0.13 0.03 -0.15 -0.10 -0.07 -0.05 0.12 3 6 0.03 -0.01 0.13 0.08 -0.11 -0.06 0.07 -0.07 -0.01 4 6 0.04 -0.03 0.19 0.03 -0.11 0.09 0.20 -0.15 -0.20 5 1 -0.25 0.06 0.29 -0.09 -0.10 -0.12 -0.03 -0.08 -0.09 6 1 -0.02 -0.10 0.00 0.04 -0.19 -0.19 -0.21 -0.01 0.37 7 6 -0.10 0.03 0.15 -0.06 -0.08 -0.07 -0.04 -0.06 -0.03 8 6 0.16 0.01 -0.05 0.11 -0.05 -0.09 0.02 -0.01 0.08 9 1 0.02 -0.08 0.20 0.03 -0.19 0.09 0.15 -0.06 -0.15 10 6 0.19 0.02 -0.17 -0.03 0.04 0.02 -0.02 0.03 0.06 11 6 0.02 0.04 -0.02 -0.14 0.03 0.08 0.02 -0.03 -0.09 12 1 0.25 0.00 -0.11 0.24 -0.07 -0.18 0.00 0.03 0.17 13 1 0.32 0.01 -0.36 -0.04 0.10 0.05 -0.08 0.10 0.16 14 1 -0.01 0.08 -0.03 -0.27 0.11 0.19 0.08 -0.03 -0.24 15 8 -0.28 0.01 -0.18 0.10 0.16 -0.18 0.05 0.06 -0.11 16 8 0.21 -0.10 0.04 -0.31 -0.05 0.38 0.01 0.11 -0.06 17 16 -0.08 0.07 -0.10 0.10 0.18 -0.03 -0.02 0.06 -0.01 18 1 0.08 -0.12 0.01 -0.01 -0.20 0.00 -0.14 -0.01 0.19 19 1 0.06 0.00 0.23 0.01 -0.03 0.22 0.27 -0.22 -0.34 7 8 9 A A A Frequencies -- 242.6873 295.1917 304.7102 Red. masses -- 3.9086 14.1873 9.0952 Frc consts -- 0.1356 0.7284 0.4975 IR Inten -- 0.1962 60.1100 71.1583 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 -0.13 -0.03 0.01 -0.03 0.08 -0.18 -0.16 2 6 -0.09 0.02 0.09 -0.04 0.04 0.02 0.04 -0.02 -0.04 3 6 -0.10 0.02 0.11 0.01 0.01 -0.04 0.06 0.02 0.03 4 6 0.02 -0.04 -0.09 0.09 -0.02 -0.09 -0.04 0.09 -0.04 5 1 -0.28 0.10 0.37 -0.02 0.03 0.10 -0.06 0.02 0.14 6 1 0.05 -0.07 -0.24 -0.01 0.00 -0.07 0.02 -0.27 -0.36 7 6 -0.15 0.05 0.16 -0.02 0.00 0.04 -0.01 -0.01 0.05 8 6 -0.14 0.04 0.16 -0.05 -0.01 0.05 0.01 -0.01 0.07 9 1 0.07 -0.01 -0.14 -0.09 0.07 0.09 0.18 0.11 -0.26 10 6 0.04 -0.04 -0.13 -0.02 -0.04 0.03 0.07 -0.04 -0.02 11 6 0.03 -0.03 -0.12 0.04 -0.06 -0.06 0.01 -0.03 0.02 12 1 -0.27 0.09 0.36 -0.15 0.01 0.15 -0.04 0.00 0.11 13 1 0.14 -0.07 -0.27 -0.07 -0.02 0.11 0.12 -0.04 -0.09 14 1 0.12 -0.07 -0.25 0.12 -0.09 -0.15 -0.03 -0.01 0.07 15 8 0.08 0.01 -0.03 0.27 0.22 0.48 0.34 0.09 -0.25 16 8 -0.06 0.01 0.03 0.15 -0.34 0.22 0.12 0.06 -0.02 17 16 0.12 0.01 -0.01 -0.21 0.09 -0.32 -0.31 0.01 0.18 18 1 0.07 -0.08 -0.11 0.10 0.00 -0.15 0.05 -0.33 0.09 19 1 0.04 -0.09 -0.18 0.20 -0.09 -0.21 -0.22 0.11 0.02 10 11 12 A A A Frequencies -- 348.7744 420.3142 434.7303 Red. masses -- 2.7517 2.6372 2.5785 Frc consts -- 0.1972 0.2745 0.2871 IR Inten -- 15.2717 2.7063 9.3428 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.24 -0.05 -0.11 -0.11 -0.05 0.08 0.02 -0.02 2 6 -0.06 -0.01 -0.04 -0.06 0.15 -0.01 0.03 -0.07 0.03 3 6 -0.05 -0.01 -0.03 0.01 0.13 -0.09 0.09 -0.11 -0.12 4 6 0.10 -0.17 0.16 0.11 0.02 0.09 -0.10 0.02 0.02 5 1 -0.03 -0.01 0.04 0.12 0.10 0.12 -0.26 0.04 0.27 6 1 0.17 0.34 0.15 -0.32 -0.22 -0.22 0.11 0.07 0.12 7 6 -0.03 -0.03 0.01 0.03 0.06 0.06 -0.10 0.02 0.13 8 6 -0.05 0.01 -0.01 -0.03 -0.02 -0.09 0.06 -0.01 -0.05 9 1 0.04 -0.44 0.24 0.01 -0.21 0.20 -0.11 0.07 0.03 10 6 -0.02 -0.02 -0.01 -0.04 -0.07 0.10 -0.08 0.08 0.10 11 6 -0.02 -0.02 -0.01 0.07 -0.10 -0.03 0.09 0.01 -0.15 12 1 -0.06 0.01 0.01 -0.10 -0.07 -0.17 0.07 0.03 0.02 13 1 -0.02 -0.04 -0.02 -0.16 -0.09 0.26 -0.29 0.19 0.41 14 1 -0.02 -0.02 -0.02 0.22 -0.19 -0.15 0.26 -0.05 -0.46 15 8 0.09 0.02 -0.07 -0.02 -0.01 -0.03 -0.01 -0.01 -0.01 16 8 0.03 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 17 16 -0.03 -0.01 0.02 0.02 0.00 0.01 -0.01 0.00 0.01 18 1 -0.12 0.43 -0.14 0.06 -0.33 0.07 0.09 0.11 -0.14 19 1 0.29 -0.05 0.34 0.32 0.10 0.21 -0.21 0.04 0.08 13 14 15 A A A Frequencies -- 448.0468 490.0952 558.0267 Red. masses -- 2.8206 4.8933 6.7870 Frc consts -- 0.3336 0.6925 1.2452 IR Inten -- 6.1109 0.6698 1.6885 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.03 -0.07 -0.13 0.12 -0.13 0.14 0.03 0.10 2 6 -0.12 0.03 0.21 -0.16 -0.04 -0.11 0.14 0.07 0.05 3 6 -0.11 0.01 0.19 0.15 0.10 0.08 0.15 0.04 0.07 4 6 -0.03 -0.02 -0.02 0.07 0.21 0.00 0.12 0.10 0.07 5 1 0.19 -0.09 -0.37 -0.05 -0.11 0.03 -0.13 0.30 -0.09 6 1 0.17 0.00 -0.23 0.02 0.21 0.01 0.11 0.03 0.13 7 6 0.02 -0.01 -0.06 -0.13 -0.16 -0.02 -0.11 0.30 -0.15 8 6 0.09 -0.05 -0.12 0.17 -0.04 0.10 0.02 -0.34 0.11 9 1 -0.08 0.11 0.02 0.14 0.40 -0.09 0.13 0.12 0.07 10 6 -0.07 0.04 0.07 0.16 -0.05 0.14 -0.22 -0.12 -0.12 11 6 0.00 0.01 -0.03 -0.11 -0.18 -0.05 -0.24 -0.08 -0.14 12 1 0.36 -0.14 -0.46 0.10 -0.08 0.02 0.01 -0.31 0.13 13 1 -0.09 0.07 0.10 0.16 0.12 0.15 -0.17 0.14 -0.13 14 1 0.13 -0.04 -0.23 -0.16 -0.07 -0.18 -0.10 -0.23 0.00 15 8 0.06 0.01 -0.03 -0.03 -0.01 0.01 0.00 0.00 -0.01 16 8 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.01 17 16 0.01 -0.01 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 18 1 0.04 0.01 -0.02 -0.27 0.30 -0.23 0.14 0.03 0.10 19 1 0.07 -0.16 -0.26 -0.12 0.15 -0.09 0.07 0.11 0.10 16 17 18 A A A Frequencies -- 702.8904 711.0949 747.8096 Red. masses -- 1.1926 2.2610 1.1285 Frc consts -- 0.3472 0.6736 0.3718 IR Inten -- 23.6137 0.2218 5.8756 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.02 -0.01 -0.06 0.01 -0.05 -0.03 2 6 0.02 -0.01 -0.04 -0.12 0.04 0.20 0.03 -0.01 -0.05 3 6 -0.03 0.02 0.05 0.12 -0.05 -0.17 -0.03 0.02 0.04 4 6 0.04 -0.04 -0.05 0.00 0.02 0.00 0.00 0.00 0.01 5 1 0.01 0.00 0.00 0.32 -0.15 -0.53 0.05 -0.02 -0.07 6 1 -0.06 0.02 0.11 -0.10 0.02 0.10 -0.35 0.08 0.59 7 6 -0.01 0.01 0.02 0.00 -0.01 -0.01 -0.01 0.00 0.01 8 6 -0.01 0.00 -0.01 -0.02 0.01 0.03 -0.01 0.01 0.01 9 1 0.46 -0.23 -0.45 0.09 -0.10 -0.08 -0.12 0.07 0.12 10 6 -0.03 0.01 0.02 0.02 -0.01 -0.04 -0.01 0.00 0.01 11 6 0.01 0.00 -0.01 -0.04 0.01 0.05 0.00 0.00 0.01 12 1 0.17 -0.08 -0.27 -0.13 0.06 0.22 0.06 -0.03 -0.11 13 1 0.05 -0.04 -0.10 0.12 -0.04 -0.18 0.06 -0.03 -0.10 14 1 0.10 -0.04 -0.13 0.04 -0.02 -0.08 0.06 -0.03 -0.09 15 8 -0.02 0.00 0.03 -0.01 -0.01 0.01 0.01 0.01 -0.01 16 8 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.01 0.01 17 16 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 18 1 0.03 0.01 -0.06 0.28 -0.02 -0.30 0.35 0.04 -0.49 19 1 -0.36 0.21 0.41 -0.17 0.17 0.29 0.15 -0.09 -0.18 19 20 21 A A A Frequencies -- 812.6008 821.9246 853.9998 Red. masses -- 1.2638 5.8123 2.9233 Frc consts -- 0.4917 2.3135 1.2561 IR Inten -- 41.5136 3.1836 32.6142 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.14 0.00 0.09 -0.10 0.07 -0.07 2 6 0.03 -0.01 -0.05 0.10 0.05 0.06 -0.06 0.10 -0.07 3 6 0.02 -0.01 -0.05 -0.10 -0.03 -0.05 -0.01 -0.14 0.01 4 6 -0.01 0.02 0.01 -0.11 -0.11 -0.05 -0.07 -0.13 0.01 5 1 0.13 -0.05 -0.20 0.01 0.23 0.01 0.17 0.18 0.00 6 1 0.11 -0.02 -0.13 0.04 -0.05 0.02 -0.55 -0.02 0.03 7 6 -0.03 0.01 0.05 -0.10 0.17 -0.12 0.05 0.16 0.00 8 6 -0.04 0.02 0.05 0.02 0.23 -0.06 0.10 -0.08 0.08 9 1 -0.16 0.05 0.15 -0.13 -0.29 -0.03 -0.12 0.15 0.03 10 6 -0.03 0.01 0.05 0.28 -0.04 0.20 0.06 -0.01 0.03 11 6 -0.03 0.01 0.04 -0.22 -0.26 -0.08 0.03 0.03 0.01 12 1 0.17 -0.07 -0.26 -0.10 0.16 -0.13 0.15 -0.03 0.18 13 1 0.33 -0.13 -0.48 0.26 0.07 0.19 0.06 0.13 0.06 14 1 0.27 -0.12 -0.43 -0.28 -0.16 -0.11 0.10 -0.05 0.08 15 8 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 0.13 -0.02 16 8 0.00 -0.02 -0.01 0.00 0.01 0.00 -0.01 -0.08 -0.05 17 16 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 -0.03 0.01 18 1 -0.20 0.00 0.24 0.30 -0.15 0.12 -0.11 -0.12 0.17 19 1 0.09 -0.02 -0.06 -0.02 -0.05 0.05 -0.52 -0.14 0.02 22 23 24 A A A Frequencies -- 894.0908 898.2666 948.7399 Red. masses -- 2.8655 1.9803 1.5131 Frc consts -- 1.3496 0.9414 0.8024 IR Inten -- 59.2154 44.2389 4.0279 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.05 0.05 0.04 0.00 0.01 0.04 0.09 0.02 2 6 0.03 -0.04 -0.01 -0.04 0.01 0.09 0.02 0.02 0.00 3 6 -0.04 0.06 0.05 0.03 0.00 -0.05 0.02 -0.01 0.00 4 6 0.05 0.06 0.00 0.01 0.05 -0.01 0.07 -0.04 0.09 5 1 0.19 -0.19 -0.42 -0.35 0.06 0.46 -0.10 -0.04 0.11 6 1 0.03 0.02 0.30 -0.09 -0.01 0.10 -0.28 -0.07 -0.16 7 6 -0.07 -0.05 0.08 0.04 -0.08 -0.08 -0.01 -0.08 -0.02 8 6 -0.02 0.05 -0.11 -0.06 0.03 0.05 -0.03 0.04 -0.08 9 1 0.01 0.10 0.04 -0.10 0.00 0.11 0.22 0.48 -0.12 10 6 0.02 -0.02 -0.07 -0.05 0.02 0.05 -0.05 0.02 0.00 11 6 -0.04 -0.01 0.02 0.03 -0.02 -0.07 -0.04 -0.02 0.02 12 1 -0.31 0.12 0.20 0.23 -0.10 -0.41 -0.16 0.09 0.12 13 1 -0.26 0.01 0.33 0.15 -0.08 -0.25 0.04 -0.12 -0.15 14 1 0.03 -0.02 -0.17 -0.26 0.12 0.30 0.03 -0.02 -0.17 15 8 -0.01 0.21 -0.02 -0.01 0.12 -0.02 0.00 -0.01 0.00 16 8 -0.02 -0.13 -0.09 -0.01 -0.08 -0.05 0.00 0.00 0.00 17 16 0.04 -0.04 0.03 0.02 -0.03 0.02 0.00 0.00 0.00 18 1 -0.20 0.02 0.25 0.10 -0.07 0.04 0.34 -0.27 0.13 19 1 -0.08 0.15 0.16 -0.01 0.14 0.15 -0.32 -0.21 -0.22 25 26 27 A A A Frequencies -- 958.9901 962.0423 985.2739 Red. masses -- 1.5531 1.5214 1.6856 Frc consts -- 0.8415 0.8296 0.9641 IR Inten -- 3.9146 2.9372 2.9921 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.12 0.02 0.00 0.02 0.01 -0.01 -0.01 0.00 2 6 0.03 0.01 -0.04 0.00 0.00 0.00 -0.01 0.00 0.02 3 6 -0.02 0.00 0.00 -0.04 0.02 0.03 0.01 -0.01 -0.02 4 6 -0.03 0.03 -0.05 -0.04 0.03 -0.07 0.01 0.00 0.01 5 1 0.06 -0.16 -0.21 -0.22 0.03 0.27 -0.21 0.10 0.34 6 1 -0.39 -0.10 -0.21 -0.10 -0.02 -0.04 0.07 0.01 -0.02 7 6 -0.05 -0.09 0.06 0.03 -0.05 -0.06 0.06 -0.01 -0.09 8 6 0.00 -0.03 0.08 0.10 -0.07 -0.06 -0.05 0.02 0.06 9 1 -0.14 -0.24 0.09 -0.10 -0.36 0.03 0.00 0.05 0.01 10 6 0.02 0.01 -0.06 -0.03 0.02 0.05 0.07 -0.03 -0.11 11 6 0.00 0.01 -0.02 -0.04 0.04 0.05 -0.08 0.03 0.13 12 1 0.23 -0.09 -0.17 -0.25 0.10 0.49 0.16 -0.07 -0.25 13 1 -0.14 0.19 0.22 0.19 0.03 -0.25 -0.27 0.09 0.41 14 1 -0.13 0.11 -0.03 0.17 -0.03 -0.33 0.36 -0.16 -0.51 15 8 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.01 0.00 16 8 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 18 1 0.37 -0.34 0.22 0.13 -0.08 0.00 0.01 0.04 -0.08 19 1 0.19 0.11 0.11 0.22 0.16 0.17 -0.03 -0.01 -0.01 28 29 30 A A A Frequencies -- 1037.4719 1054.7895 1106.1965 Red. masses -- 1.3557 1.2913 1.7957 Frc consts -- 0.8597 0.8465 1.2947 IR Inten -- 112.2645 6.1890 5.1997 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.01 -0.08 0.01 0.01 -0.02 0.00 -0.02 0.00 2 6 -0.03 0.01 0.04 0.00 0.00 0.01 0.01 0.04 0.00 3 6 0.00 0.00 0.00 0.02 -0.01 -0.04 0.02 -0.02 0.02 4 6 0.00 0.02 0.00 -0.09 0.03 0.08 -0.01 0.01 -0.01 5 1 -0.07 0.00 0.07 0.00 0.00 -0.01 0.50 0.15 0.30 6 1 -0.39 0.06 0.52 -0.08 0.00 0.05 0.05 0.02 0.04 7 6 0.01 -0.02 -0.01 0.00 0.00 0.00 0.03 -0.05 0.03 8 6 0.00 0.01 -0.01 0.01 -0.01 0.01 0.01 0.06 -0.01 9 1 -0.02 0.01 0.03 0.50 -0.29 -0.47 -0.02 -0.05 0.00 10 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.10 0.11 -0.09 11 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.04 -0.16 0.02 12 1 -0.02 0.01 0.00 0.04 -0.02 -0.02 0.46 0.25 0.25 13 1 -0.01 -0.01 0.01 0.01 0.04 0.01 -0.03 0.32 -0.11 14 1 0.00 0.01 -0.04 0.00 0.00 0.00 0.07 -0.27 0.12 15 8 0.02 -0.07 0.00 -0.02 0.04 0.01 0.00 0.00 0.00 16 8 0.01 0.04 0.03 -0.01 -0.04 -0.03 0.00 0.00 0.00 17 16 0.00 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 18 1 -0.46 -0.05 0.56 -0.05 -0.01 0.08 -0.05 0.03 0.00 19 1 -0.01 0.03 0.03 0.43 -0.23 -0.41 0.05 0.02 0.02 31 32 33 A A A Frequencies -- 1167.2166 1185.7638 1194.5108 Red. masses -- 1.3588 13.5006 1.0618 Frc consts -- 1.0907 11.1841 0.8927 IR Inten -- 6.2905 185.3601 2.8646 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 -0.01 0.00 0.01 0.03 0.00 0.01 0.00 2 6 -0.02 -0.08 0.00 -0.01 -0.01 -0.01 -0.01 -0.04 0.00 3 6 0.05 -0.05 0.06 0.00 -0.05 0.00 -0.02 0.03 -0.02 4 6 0.00 0.04 -0.02 -0.04 0.07 0.04 0.01 0.00 0.01 5 1 -0.28 -0.06 -0.16 -0.05 -0.02 -0.07 -0.24 -0.12 -0.12 6 1 -0.18 -0.03 -0.09 0.01 -0.03 -0.13 -0.02 -0.01 -0.01 7 6 -0.01 0.06 -0.02 -0.01 0.01 0.00 0.02 0.00 0.01 8 6 -0.01 0.07 -0.03 0.00 0.03 -0.01 0.01 0.01 0.00 9 1 -0.02 -0.05 0.02 0.21 -0.15 -0.18 0.01 0.04 0.00 10 6 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 11 6 0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 12 1 0.27 0.17 0.14 0.22 0.11 0.12 -0.25 -0.09 -0.15 13 1 -0.13 -0.54 0.06 -0.07 -0.31 0.04 0.14 0.62 -0.08 14 1 0.31 -0.38 0.31 0.06 -0.08 0.05 0.34 -0.41 0.34 15 8 0.00 -0.01 0.00 -0.06 0.34 -0.05 0.00 0.00 0.00 16 8 0.00 -0.02 -0.01 0.10 0.45 0.35 0.00 0.01 0.01 17 16 0.00 0.01 0.01 -0.01 -0.40 -0.16 0.00 -0.01 0.00 18 1 0.05 -0.04 0.02 -0.01 -0.01 0.04 0.03 -0.03 0.02 19 1 0.16 0.09 0.07 0.16 -0.01 -0.11 -0.03 -0.01 -0.01 34 35 36 A A A Frequencies -- 1272.7784 1307.3461 1322.7612 Red. masses -- 1.3230 1.1621 1.1883 Frc consts -- 1.2628 1.1702 1.2250 IR Inten -- 1.4722 20.4076 25.6465 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.01 -0.02 0.00 -0.01 -0.02 0.01 -0.01 2 6 -0.04 -0.10 0.00 -0.04 0.02 -0.03 -0.03 -0.06 -0.01 3 6 0.06 -0.05 0.06 -0.03 0.04 -0.03 -0.04 -0.03 -0.02 4 6 -0.01 0.03 -0.02 0.00 0.00 0.01 -0.02 -0.02 0.00 5 1 0.57 0.27 0.30 0.07 0.03 0.04 0.08 0.06 0.04 6 1 -0.07 0.00 -0.02 0.52 0.24 0.34 0.14 0.08 0.10 7 6 -0.01 0.03 -0.01 -0.03 -0.03 -0.01 0.01 0.04 0.00 8 6 0.00 0.03 -0.01 0.04 -0.02 0.03 -0.03 -0.01 -0.02 9 1 -0.01 -0.08 0.01 -0.03 -0.14 0.03 0.12 0.58 -0.16 10 6 -0.01 0.02 -0.01 0.01 0.01 0.01 0.01 -0.05 0.02 11 6 -0.01 0.03 -0.01 -0.01 0.04 -0.01 0.01 0.02 0.00 12 1 -0.54 -0.19 -0.31 0.08 0.00 0.05 0.20 0.07 0.11 13 1 -0.03 -0.08 0.00 -0.03 -0.19 0.03 0.07 0.20 -0.01 14 1 0.05 -0.04 0.04 0.14 -0.15 0.13 -0.05 0.10 -0.06 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.09 -0.11 0.05 0.30 -0.44 0.26 0.13 -0.20 0.10 19 1 0.10 0.05 0.03 -0.18 -0.08 -0.12 0.47 0.22 0.32 37 38 39 A A A Frequencies -- 1359.2575 1382.5843 1446.7203 Red. masses -- 1.8924 1.9371 6.5337 Frc consts -- 2.0600 2.1817 8.0571 IR Inten -- 5.7089 10.9770 22.7828 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.03 0.04 -0.07 0.00 -0.05 -0.05 -0.03 -0.03 2 6 0.04 0.09 0.01 0.04 0.09 -0.01 0.11 0.36 -0.02 3 6 -0.08 0.04 -0.07 0.06 -0.06 0.05 0.23 -0.24 0.22 4 6 -0.04 -0.07 0.00 -0.06 -0.06 -0.02 -0.05 0.00 -0.03 5 1 0.20 0.04 0.12 -0.42 -0.20 -0.22 0.05 -0.02 0.04 6 1 -0.14 -0.11 -0.10 0.23 0.15 0.15 0.23 0.12 0.10 7 6 -0.08 -0.10 -0.02 0.05 0.02 0.03 -0.16 -0.18 -0.06 8 6 0.09 -0.04 0.07 0.05 0.03 0.03 -0.20 0.03 -0.15 9 1 0.06 0.42 -0.13 0.00 0.18 -0.07 -0.02 -0.11 0.01 10 6 0.03 0.07 0.00 -0.04 0.13 -0.06 0.06 -0.16 0.08 11 6 -0.04 0.06 -0.04 0.01 -0.13 0.04 0.00 0.18 -0.05 12 1 -0.13 -0.11 -0.05 -0.46 -0.17 -0.25 0.01 0.05 0.00 13 1 -0.08 -0.42 0.06 -0.09 -0.17 -0.01 0.15 0.39 -0.01 14 1 0.25 -0.31 0.25 -0.13 0.06 -0.10 0.26 -0.20 0.23 15 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.15 0.24 -0.11 0.04 -0.16 0.09 -0.06 0.04 -0.02 19 1 0.24 0.08 0.20 0.26 0.08 0.18 0.22 0.05 0.11 40 41 42 A A A Frequencies -- 1575.2617 1650.1402 1661.8642 Red. masses -- 8.4146 9.6651 9.8384 Frc consts -- 12.3024 15.5060 16.0090 IR Inten -- 116.1864 76.1475 9.7646 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.10 -0.21 -0.32 0.07 -0.20 0.08 -0.01 0.05 2 6 0.34 -0.20 0.24 0.43 -0.04 0.24 -0.08 0.02 -0.04 3 6 0.21 0.38 0.00 -0.35 -0.30 -0.11 -0.15 -0.17 -0.03 4 6 -0.13 -0.25 -0.05 0.23 0.27 0.06 0.14 0.16 0.04 5 1 0.21 0.13 0.09 0.11 -0.01 0.06 -0.05 0.15 -0.07 6 1 -0.13 0.13 0.02 0.01 0.19 0.00 0.00 -0.04 0.00 7 6 -0.16 0.00 -0.10 0.06 -0.05 0.06 -0.31 0.07 -0.22 8 6 -0.14 -0.11 -0.05 0.04 0.00 0.02 -0.24 -0.29 -0.08 9 1 -0.21 0.06 0.01 0.18 -0.04 0.10 0.11 -0.02 0.07 10 6 0.07 0.08 0.02 0.04 0.02 0.02 0.21 0.40 0.03 11 6 0.09 -0.02 0.06 -0.14 0.04 -0.10 0.31 -0.18 0.25 12 1 0.19 0.03 0.11 -0.07 -0.03 -0.03 -0.03 -0.19 0.05 13 1 0.07 0.08 0.01 0.00 -0.11 0.04 0.17 0.10 0.09 14 1 0.08 -0.02 0.05 -0.01 -0.10 0.02 0.18 0.03 0.11 15 8 -0.04 0.06 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 16 0.00 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 0.00 18 1 -0.16 -0.15 0.15 -0.15 -0.15 -0.03 0.05 0.04 0.02 19 1 -0.08 -0.16 0.05 -0.07 0.14 -0.12 -0.01 0.08 -0.06 43 44 45 A A A Frequencies -- 1735.5560 2708.0710 2717.0945 Red. masses -- 9.6086 1.0961 1.0949 Frc consts -- 17.0524 4.7361 4.7625 IR Inten -- 37.1664 39.7837 50.7790 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.02 0.00 0.00 0.00 0.02 0.08 0.02 2 6 -0.09 -0.03 -0.05 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.09 0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 -0.02 0.00 -0.05 0.04 -0.07 0.00 0.00 0.00 5 1 -0.04 -0.18 0.03 0.00 0.01 0.00 -0.01 0.06 -0.02 6 1 0.00 -0.02 0.00 0.00 -0.01 0.00 0.16 -0.53 0.20 7 6 0.37 -0.01 0.24 0.00 0.00 0.00 0.00 -0.01 0.00 8 6 -0.32 -0.29 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 -0.01 0.02 0.56 0.06 0.56 -0.01 0.00 -0.01 10 6 0.27 0.32 0.09 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.34 0.07 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.10 -0.13 0.10 -0.01 0.05 -0.02 0.00 0.01 0.00 13 1 0.08 -0.22 0.12 0.01 0.00 0.01 0.00 0.00 0.00 14 1 0.02 -0.26 0.08 0.00 0.00 0.00 -0.01 -0.02 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.01 -0.01 0.00 -0.01 0.00 -0.44 -0.52 -0.42 19 1 0.01 -0.02 0.01 0.01 -0.53 0.29 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2744.2740 2747.3617 2756.1452 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7484 4.7575 4.7992 IR Inten -- 59.8631 53.2120 80.6259 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 1 -0.08 0.37 -0.15 0.07 -0.32 0.13 -0.15 0.69 -0.28 6 1 -0.01 0.03 -0.01 0.00 0.00 0.00 0.02 -0.08 0.02 7 6 0.01 -0.03 0.01 -0.01 0.02 -0.01 0.01 -0.05 0.02 8 6 0.00 -0.04 0.01 0.01 -0.05 0.02 0.00 -0.01 0.00 9 1 -0.03 0.00 -0.03 -0.04 0.00 -0.04 -0.04 0.00 -0.04 10 6 -0.02 0.00 -0.02 -0.01 -0.01 0.00 0.03 0.00 0.02 11 6 0.03 0.03 0.01 -0.03 -0.03 -0.01 -0.02 -0.03 0.00 12 1 -0.09 0.55 -0.22 -0.11 0.65 -0.26 -0.02 0.13 -0.05 13 1 0.30 -0.04 0.21 0.12 -0.02 0.08 -0.38 0.05 -0.27 14 1 -0.37 -0.41 -0.13 0.38 0.43 0.13 0.25 0.28 0.09 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 0.02 0.02 -0.02 -0.02 -0.02 0.06 0.08 0.06 19 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 49 50 51 A A A Frequencies -- 2761.7833 2765.5197 2775.9028 Red. masses -- 1.0581 1.0733 1.0533 Frc consts -- 4.7551 4.8365 4.7822 IR Inten -- 212.2958 203.1258 125.3850 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.04 -0.02 0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 -0.05 0.00 0.01 0.02 0.00 0.01 0.01 0.00 5 1 -0.04 0.17 -0.07 -0.05 0.22 -0.09 -0.03 0.15 -0.06 6 1 -0.02 0.08 -0.03 0.05 -0.21 0.07 -0.17 0.70 -0.23 7 6 0.00 -0.01 0.01 0.01 -0.02 0.01 0.00 -0.01 0.00 8 6 0.00 0.01 0.00 -0.01 0.02 -0.01 0.00 0.01 0.00 9 1 0.38 0.01 0.40 -0.15 0.00 -0.15 -0.09 0.00 -0.10 10 6 -0.02 0.00 -0.01 -0.05 0.00 -0.03 -0.01 0.00 -0.01 11 6 -0.01 -0.01 0.00 -0.02 -0.02 -0.01 -0.01 -0.01 0.00 12 1 0.01 -0.07 0.03 0.05 -0.29 0.12 0.01 -0.08 0.03 13 1 0.23 -0.03 0.16 0.59 -0.08 0.41 0.10 -0.01 0.07 14 1 0.14 0.16 0.05 0.21 0.23 0.07 0.08 0.09 0.03 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 -0.04 -0.03 0.10 0.13 0.09 -0.29 -0.39 -0.27 19 1 -0.04 0.61 -0.36 0.02 -0.24 0.14 0.01 -0.15 0.09 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1088.820712226.077142619.90953 X 0.99948 0.01443 0.02897 Y -0.01346 0.99936 -0.03329 Z -0.02943 0.03288 0.99903 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07955 0.03891 0.03306 Rotational constants (GHZ): 1.65752 0.81073 0.68886 1 imaginary frequencies ignored. Zero-point vibrational energy 346559.2 (Joules/Mol) 82.82964 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.32 121.03 165.65 254.33 322.31 (Kelvin) 349.17 424.71 438.41 501.81 604.74 625.48 644.64 705.14 802.88 1011.30 1023.11 1075.93 1169.15 1182.56 1228.71 1286.40 1292.40 1365.02 1379.77 1384.16 1417.59 1492.69 1517.60 1591.57 1679.36 1706.05 1718.63 1831.24 1880.98 1903.16 1955.67 1989.23 2081.51 2266.45 2374.18 2391.05 2497.07 3896.31 3909.29 3948.39 3952.84 3965.47 3973.59 3978.96 3993.90 Zero-point correction= 0.131997 (Hartree/Particle) Thermal correction to Energy= 0.142192 Thermal correction to Enthalpy= 0.143136 Thermal correction to Gibbs Free Energy= 0.095967 Sum of electronic and zero-point Energies= 0.126589 Sum of electronic and thermal Energies= 0.136783 Sum of electronic and thermal Enthalpies= 0.137728 Sum of electronic and thermal Free Energies= 0.090559 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.227 38.187 99.274 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.449 32.226 27.779 Vibration 1 0.597 1.972 4.346 Vibration 2 0.601 1.960 3.792 Vibration 3 0.608 1.937 3.181 Vibration 4 0.628 1.871 2.362 Vibration 5 0.649 1.804 1.926 Vibration 6 0.659 1.775 1.783 Vibration 7 0.689 1.683 1.444 Vibration 8 0.696 1.665 1.391 Vibration 9 0.726 1.578 1.172 Vibration 10 0.783 1.426 0.891 Vibration 11 0.795 1.395 0.843 Vibration 12 0.807 1.365 0.802 Vibration 13 0.846 1.272 0.683 Vibration 14 0.914 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.721369D-44 -44.141842 -101.640348 Total V=0 0.373795D+17 16.572634 38.159899 Vib (Bot) 0.934127D-58 -58.029594 -133.618079 Vib (Bot) 1 0.325206D+01 0.512159 1.179290 Vib (Bot) 2 0.244664D+01 0.388569 0.894714 Vib (Bot) 3 0.177696D+01 0.249678 0.574906 Vib (Bot) 4 0.113750D+01 0.055953 0.128835 Vib (Bot) 5 0.881494D+00 -0.054780 -0.126137 Vib (Bot) 6 0.806963D+00 -0.093146 -0.214478 Vib (Bot) 7 0.645981D+00 -0.189780 -0.436985 Vib (Bot) 8 0.622459D+00 -0.205889 -0.474077 Vib (Bot) 9 0.529414D+00 -0.276204 -0.635984 Vib (Bot) 10 0.417657D+00 -0.379180 -0.873094 Vib (Bot) 11 0.399314D+00 -0.398685 -0.918007 Vib (Bot) 12 0.383350D+00 -0.416404 -0.958806 Vib (Bot) 13 0.338286D+00 -0.470716 -1.083864 Vib (Bot) 14 0.279057D+00 -0.554308 -1.276341 Vib (V=0) 0.484040D+03 2.684882 6.182169 Vib (V=0) 1 0.379028D+01 0.578671 1.332439 Vib (V=0) 2 0.299720D+01 0.476716 1.097680 Vib (V=0) 3 0.234597D+01 0.370322 0.852698 Vib (V=0) 4 0.174254D+01 0.241183 0.555345 Vib (V=0) 5 0.151343D+01 0.179961 0.414376 Vib (V=0) 6 0.144931D+01 0.161161 0.371087 Vib (V=0) 7 0.131688D+01 0.119546 0.275265 Vib (V=0) 8 0.129841D+01 0.113411 0.261139 Vib (V=0) 9 0.122820D+01 0.089270 0.205552 Vib (V=0) 10 0.115149D+01 0.061260 0.141056 Vib (V=0) 11 0.113988D+01 0.056861 0.130927 Vib (V=0) 12 0.113005D+01 0.053096 0.122258 Vib (V=0) 13 0.110369D+01 0.042846 0.098656 Vib (V=0) 14 0.107260D+01 0.030438 0.070087 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.902065D+06 5.955238 13.712442 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000493 0.000000188 0.000002926 2 6 0.000001180 -0.000000085 -0.000001567 3 6 -0.000004523 -0.000007146 -0.000003760 4 6 0.000002134 0.000005515 0.000002174 5 1 0.000000131 0.000000033 -0.000000144 6 1 0.000000208 0.000000326 -0.000000617 7 6 0.000000727 0.000000586 0.000000512 8 6 0.000000537 0.000000997 0.000001794 9 1 -0.000000557 0.000000916 0.000003120 10 6 -0.000000341 -0.000001691 -0.000000491 11 6 -0.000000958 0.000000555 -0.000000467 12 1 -0.000000246 0.000000094 0.000000418 13 1 -0.000000070 -0.000000031 0.000000163 14 1 0.000000099 0.000000058 -0.000000142 15 8 0.000003236 0.000001839 -0.000003421 16 8 0.000000364 0.000000657 0.000000824 17 16 -0.000002557 -0.000003620 -0.000001032 18 1 -0.000000252 0.000000654 0.000000007 19 1 0.000001383 0.000000154 -0.000000299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007146 RMS 0.000001920 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006851 RMS 0.000001509 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 --- -0.03910 0.00558 0.00702 0.00854 0.01075 Eigenvalues --- 0.01451 0.01751 0.01964 0.02274 0.02311 Eigenvalues --- 0.02664 0.02763 0.02888 0.03060 0.03299 Eigenvalues --- 0.03445 0.06440 0.07425 0.08135 0.08681 Eigenvalues --- 0.09753 0.10323 0.10870 0.10939 0.11148 Eigenvalues --- 0.11329 0.13954 0.14789 0.14969 0.16478 Eigenvalues --- 0.19683 0.24028 0.26151 0.26251 0.26429 Eigenvalues --- 0.26930 0.27280 0.27437 0.28033 0.28419 Eigenvalues --- 0.31183 0.40346 0.41841 0.44152 0.46894 Eigenvalues --- 0.49350 0.60785 0.64173 0.67702 0.70873 Eigenvalues --- 0.89972 Eigenvectors required to have negative eigenvalues: R9 D3 D13 D16 D4 1 0.70902 -0.30533 0.29619 0.25693 -0.23905 R15 R19 A29 R1 D2 1 0.17496 -0.14835 0.13240 -0.12583 0.11688 Angle between quadratic step and forces= 64.95 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004646 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 2.59701 0.00000 0.00000 0.00000 0.00000 2.59701 R2 2.04602 0.00000 0.00000 0.00000 0.00000 2.04601 R3 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R4 2.75964 0.00000 0.00000 -0.00001 -0.00001 2.75963 R5 2.76011 0.00000 0.00000 0.00000 0.00000 2.76011 R6 2.58596 0.00001 0.00000 0.00002 0.00002 2.58598 R7 2.75836 0.00000 0.00000 -0.00001 -0.00001 2.75835 R8 2.04947 0.00000 0.00000 0.00001 0.00001 2.04948 R9 3.97411 0.00000 0.00000 0.00001 0.00001 3.97413 R10 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R11 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R12 2.55873 0.00000 0.00000 0.00000 0.00000 2.55873 R13 2.55789 0.00000 0.00000 0.00000 0.00000 2.55789 R14 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R15 4.08138 0.00000 0.00000 0.00014 0.00014 4.08153 R16 2.73753 0.00000 0.00000 0.00000 0.00000 2.73753 R17 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R18 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R19 2.74354 0.00000 0.00000 0.00001 0.00001 2.74355 R20 2.69451 0.00000 0.00000 0.00000 0.00000 2.69451 A1 2.11786 0.00000 0.00000 0.00000 0.00000 2.11786 A2 2.14319 0.00000 0.00000 -0.00001 -0.00001 2.14319 A3 1.96300 0.00000 0.00000 0.00001 0.00001 1.96300 A4 2.12208 0.00000 0.00000 -0.00001 -0.00001 2.12208 A5 2.10224 0.00000 0.00000 0.00001 0.00001 2.10224 A6 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A7 2.11245 0.00000 0.00000 -0.00001 -0.00001 2.11244 A8 2.06086 0.00000 0.00000 0.00001 0.00001 2.06087 A9 2.10317 0.00000 0.00000 0.00001 0.00001 2.10318 A10 2.16417 0.00000 0.00000 -0.00001 -0.00001 2.16416 A11 1.70429 0.00000 0.00000 -0.00001 -0.00001 1.70428 A12 2.13291 0.00000 0.00000 0.00001 0.00001 2.13293 A13 1.97859 0.00000 0.00000 0.00000 0.00000 1.97860 A14 1.74823 0.00000 0.00000 -0.00004 -0.00004 1.74819 A15 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A16 2.12233 0.00000 0.00000 0.00000 0.00000 2.12233 A17 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A18 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A19 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 A20 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A21 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A22 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A23 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A24 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A25 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A26 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A27 2.11821 0.00000 0.00000 -0.00004 -0.00004 2.11817 A28 1.98702 0.00000 0.00000 -0.00004 -0.00004 1.98698 A29 2.27715 0.00000 0.00000 0.00000 0.00000 2.27715 D1 -3.06052 0.00000 0.00000 -0.00001 -0.00001 -3.06052 D2 -0.04715 0.00000 0.00000 -0.00001 -0.00001 -0.04716 D3 0.47121 0.00000 0.00000 -0.00002 -0.00002 0.47120 D4 -2.79861 0.00000 0.00000 -0.00002 -0.00002 -2.79862 D5 -0.02156 0.00000 0.00000 0.00002 0.00002 -0.02154 D6 2.99644 0.00000 0.00000 0.00005 0.00005 2.99649 D7 -3.03846 0.00000 0.00000 0.00002 0.00002 -3.03844 D8 -0.02046 0.00000 0.00000 0.00005 0.00005 -0.02041 D9 0.12164 0.00000 0.00000 -0.00003 -0.00003 0.12161 D10 -3.02143 0.00000 0.00000 -0.00002 -0.00002 -3.02145 D11 3.14003 0.00000 0.00000 -0.00003 -0.00003 3.14000 D12 -0.00304 0.00000 0.00000 -0.00002 -0.00002 -0.00306 D13 -0.37585 0.00000 0.00000 -0.00005 -0.00005 -0.37590 D14 1.03559 0.00000 0.00000 0.00002 0.00002 1.03562 D15 2.90592 0.00000 0.00000 -0.00003 -0.00003 2.90588 D16 2.89231 0.00000 0.00000 -0.00008 -0.00008 2.89224 D17 -1.97942 0.00000 0.00000 -0.00001 -0.00001 -1.97943 D18 -0.10910 0.00000 0.00000 -0.00006 -0.00006 -0.10917 D19 0.03417 0.00000 0.00000 -0.00004 -0.00004 0.03413 D20 -3.11813 0.00000 0.00000 -0.00005 -0.00005 -3.11818 D21 3.05286 0.00000 0.00000 -0.00001 -0.00001 3.05284 D22 -0.09944 0.00000 0.00000 -0.00002 -0.00002 -0.09946 D23 -0.69727 0.00000 0.00000 -0.00001 -0.00001 -0.69728 D24 -2.87509 0.00000 0.00000 -0.00001 -0.00001 -2.87509 D25 0.01473 0.00000 0.00000 -0.00001 -0.00001 0.01472 D26 -3.13226 0.00000 0.00000 -0.00001 -0.00001 -3.13227 D27 -3.12840 0.00000 0.00000 0.00000 0.00000 -3.12840 D28 0.00780 0.00000 0.00000 0.00000 0.00000 0.00780 D29 -0.02336 0.00000 0.00000 0.00001 0.00001 -0.02336 D30 3.12592 0.00000 0.00000 0.00000 0.00000 3.12592 D31 3.12940 0.00000 0.00000 0.00001 0.00001 3.12942 D32 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00449 D33 -0.00157 0.00000 0.00000 0.00002 0.00002 -0.00155 D34 -3.13796 0.00000 0.00000 0.00002 0.00002 -3.13795 D35 3.13264 0.00000 0.00000 0.00003 0.00003 3.13267 D36 -0.00376 0.00000 0.00000 0.00003 0.00003 -0.00373 D37 1.78155 0.00000 0.00000 0.00000 0.00000 1.78155 D38 2.34454 0.00000 0.00000 -0.00003 -0.00003 2.34451 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000232 0.001800 YES RMS Displacement 0.000046 0.001200 YES Predicted change in Energy=-7.185611D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3743 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0827 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0837 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4603 -DE/DX = 0.0 ! ! R5 R(2,7) 1.4606 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3684 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4597 -DE/DX = 0.0 ! ! R8 R(4,9) 1.0845 -DE/DX = 0.0 ! ! R9 R(4,15) 2.103 -DE/DX = 0.0 ! ! R10 R(4,19) 1.0833 -DE/DX = 0.0 ! ! R11 R(5,7) 1.0896 -DE/DX = 0.0 ! ! R12 R(7,11) 1.354 -DE/DX = 0.0 ! ! R13 R(8,10) 1.3536 -DE/DX = 0.0 ! ! R14 R(8,12) 1.0904 -DE/DX = 0.0 ! ! R15 R(9,15) 2.1598 -DE/DX = 0.0 ! ! R16 R(10,11) 1.4486 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0878 -DE/DX = 0.0 ! ! R18 R(11,14) 1.0901 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4518 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.3443 -DE/DX = 0.0 ! ! A2 A(2,1,18) 122.796 -DE/DX = 0.0 ! ! A3 A(6,1,18) 112.4714 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.5865 -DE/DX = 0.0 ! ! A5 A(1,2,7) 120.4493 -DE/DX = 0.0 ! ! A6 A(3,2,7) 117.5738 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.0347 -DE/DX = 0.0 ! ! A8 A(2,3,8) 118.0786 -DE/DX = 0.0 ! ! A9 A(4,3,8) 120.5025 -DE/DX = 0.0 ! ! A10 A(3,4,9) 123.9977 -DE/DX = 0.0 ! ! A11 A(3,4,15) 97.6489 -DE/DX = 0.0 ! ! A12 A(3,4,19) 122.207 -DE/DX = 0.0 ! ! A13 A(9,4,19) 113.3651 -DE/DX = 0.0 ! ! A14 A(15,4,19) 100.1661 -DE/DX = 0.0 ! ! A15 A(2,7,5) 117.0387 -DE/DX = 0.0 ! ! A16 A(2,7,11) 121.6004 -DE/DX = 0.0 ! ! A17 A(5,7,11) 121.3609 -DE/DX = 0.0 ! ! A18 A(3,8,10) 121.6832 -DE/DX = 0.0 ! ! A19 A(3,8,12) 116.9639 -DE/DX = 0.0 ! ! A20 A(10,8,12) 121.3499 -DE/DX = 0.0 ! ! A21 A(8,10,11) 120.2221 -DE/DX = 0.0 ! ! A22 A(8,10,13) 121.8866 -DE/DX = 0.0 ! ! A23 A(11,10,13) 117.8899 -DE/DX = 0.0 ! ! A24 A(7,11,10) 120.8151 -DE/DX = 0.0 ! ! A25 A(7,11,14) 121.5222 -DE/DX = 0.0 ! ! A26 A(10,11,14) 117.6621 -DE/DX = 0.0 ! ! A27 A(4,15,17) 121.3645 -DE/DX = 0.0 ! ! A28 A(9,15,17) 113.8476 -DE/DX = 0.0 ! ! A29 A(15,17,16) 130.4712 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -175.3547 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) -2.7016 -DE/DX = 0.0 ! ! D3 D(18,1,2,3) 26.9984 -DE/DX = 0.0 ! ! D4 D(18,1,2,7) -160.3484 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -1.2351 -DE/DX = 0.0 ! ! D6 D(1,2,3,8) 171.6836 -DE/DX = 0.0 ! ! D7 D(7,2,3,4) -174.091 -DE/DX = 0.0 ! ! D8 D(7,2,3,8) -1.1723 -DE/DX = 0.0 ! ! D9 D(1,2,7,5) 6.9693 -DE/DX = 0.0 ! ! D10 D(1,2,7,11) -173.1151 -DE/DX = 0.0 ! ! D11 D(3,2,7,5) 179.9104 -DE/DX = 0.0 ! ! D12 D(3,2,7,11) -0.1739 -DE/DX = 0.0 ! ! D13 D(2,3,4,9) -21.5348 -DE/DX = 0.0 ! ! D14 D(2,3,4,15) 59.3351 -DE/DX = 0.0 ! ! D15 D(2,3,4,19) 166.4967 -DE/DX = 0.0 ! ! D16 D(8,3,4,9) 165.7174 -DE/DX = 0.0 ! ! D17 D(8,3,4,15) -113.4127 -DE/DX = 0.0 ! ! D18 D(8,3,4,19) -6.2511 -DE/DX = 0.0 ! ! D19 D(2,3,8,10) 1.9577 -DE/DX = 0.0 ! ! D20 D(2,3,8,12) -178.6557 -DE/DX = 0.0 ! ! D21 D(4,3,8,10) 174.9157 -DE/DX = 0.0 ! ! D22 D(4,3,8,12) -5.6977 -DE/DX = 0.0 ! ! D23 D(3,4,15,17) -39.9505 -DE/DX = 0.0 ! ! D24 D(19,4,15,17) -164.7304 -DE/DX = 0.0 ! ! D25 D(2,7,11,10) 0.8439 -DE/DX = 0.0 ! ! D26 D(2,7,11,14) -179.4653 -DE/DX = 0.0 ! ! D27 D(5,7,11,10) -179.244 -DE/DX = 0.0 ! ! D28 D(5,7,11,14) 0.4467 -DE/DX = 0.0 ! ! D29 D(3,8,10,11) -1.3386 -DE/DX = 0.0 ! ! D30 D(3,8,10,13) 179.1021 -DE/DX = 0.0 ! ! D31 D(12,8,10,11) 179.3016 -DE/DX = 0.0 ! ! D32 D(12,8,10,13) -0.2577 -DE/DX = 0.0 ! ! D33 D(8,10,11,7) -0.0897 -DE/DX = 0.0 ! ! D34 D(8,10,11,14) -179.7921 -DE/DX = 0.0 ! ! D35 D(13,10,11,7) 179.4869 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) -0.2154 -DE/DX = 0.0 ! ! D37 D(4,15,17,16) 102.0754 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 16:40:00 2018.