Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8884. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 21-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\exo \product\minimum 1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=calcfc freq pm6 geom=connectivity integral=grid=ultrafine pop=fu ll gfprint ---------------------------------------------------------------------- 1/10=4,14=-1,18=20,19=15,26=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; 1/10=4,14=-1,18=20,19=15,26=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; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.75462 1.37863 0.03304 C 1.26325 0.10466 -0.54343 H -0.88379 2.19407 1.24133 C -0.4631 1.26201 0.85995 C 0.39621 -1.06634 -0.33959 C -0.38983 -1.16305 0.81086 C -0.84407 0.05494 1.39643 H 0.608 -1.95022 -0.94379 H -0.80179 -2.10668 1.15543 H -1.58713 0.007 2.19501 C 1.35225 2.56435 -0.16101 H 2.24818 2.69356 -0.74907 H 0.99257 3.48829 0.26547 C 2.41428 0.00131 -1.22269 H 3.07878 0.8344 -1.40328 H 2.77474 -0.92611 -1.64448 O -0.21865 -0.33753 -1.36467 O -0.40318 2.27805 -1.06785 S -0.76556 0.92075 -0.8296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.488 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4766 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.3419 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.4712 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.3405 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.0914 calculate D2E/DX2 analytically ! ! R7 R(4,7) 1.3748 calculate D2E/DX2 analytically ! ! R8 R(4,19) 1.75 calculate D2E/DX2 analytically ! ! R9 R(5,6) 1.3967 calculate D2E/DX2 analytically ! ! R10 R(5,8) 1.0914 calculate D2E/DX2 analytically ! ! R11 R(5,17) 1.4 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.4257 calculate D2E/DX2 analytically ! ! R13 R(6,9) 1.0858 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.0919 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0794 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0793 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0808 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0807 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.4726 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.4249 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 115.5471 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 123.2486 calculate D2E/DX2 analytically ! ! A3 A(4,1,11) 121.2015 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 115.2354 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 123.7681 calculate D2E/DX2 analytically ! ! A6 A(5,2,14) 120.9891 calculate D2E/DX2 analytically ! ! A7 A(1,4,3) 116.4962 calculate D2E/DX2 analytically ! ! A8 A(1,4,7) 121.0927 calculate D2E/DX2 analytically ! ! A9 A(1,4,19) 67.4966 calculate D2E/DX2 analytically ! ! A10 A(3,4,7) 120.4406 calculate D2E/DX2 analytically ! ! A11 A(3,4,19) 115.9308 calculate D2E/DX2 analytically ! ! A12 A(7,4,19) 99.0702 calculate D2E/DX2 analytically ! ! A13 A(2,5,6) 120.0597 calculate D2E/DX2 analytically ! ! A14 A(2,5,8) 116.9698 calculate D2E/DX2 analytically ! ! A15 A(2,5,17) 75.1099 calculate D2E/DX2 analytically ! ! A16 A(6,5,8) 120.6062 calculate D2E/DX2 analytically ! ! A17 A(6,5,17) 113.0782 calculate D2E/DX2 analytically ! ! A18 A(8,5,17) 95.8241 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 117.2872 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 122.3522 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 119.4215 calculate D2E/DX2 analytically ! ! A22 A(4,7,6) 120.1006 calculate D2E/DX2 analytically ! ! A23 A(4,7,10) 120.8344 calculate D2E/DX2 analytically ! ! A24 A(6,7,10) 118.6658 calculate D2E/DX2 analytically ! ! A25 A(1,11,12) 123.6542 calculate D2E/DX2 analytically ! ! A26 A(1,11,13) 123.4255 calculate D2E/DX2 analytically ! ! A27 A(12,11,13) 112.9166 calculate D2E/DX2 analytically ! ! A28 A(2,14,15) 123.5831 calculate D2E/DX2 analytically ! ! A29 A(2,14,16) 123.3885 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.0282 calculate D2E/DX2 analytically ! ! A31 A(5,17,19) 109.9909 calculate D2E/DX2 analytically ! ! A32 A(4,19,17) 116.9504 calculate D2E/DX2 analytically ! ! A33 A(4,19,18) 86.0847 calculate D2E/DX2 analytically ! ! A34 A(17,19,18) 131.2007 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) 6.8327 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) -174.1546 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,5) -173.7738 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,14) 5.2388 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) -176.4629 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,7) 19.4436 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,19) -67.6574 calculate D2E/DX2 analytically ! ! D8 D(11,1,4,3) 4.1301 calculate D2E/DX2 analytically ! ! D9 D(11,1,4,7) -159.9634 calculate D2E/DX2 analytically ! ! D10 D(11,1,4,19) 112.9356 calculate D2E/DX2 analytically ! ! D11 D(2,1,11,12) 0.0096 calculate D2E/DX2 analytically ! ! D12 D(2,1,11,13) -179.2372 calculate D2E/DX2 analytically ! ! D13 D(4,1,11,12) 179.3698 calculate D2E/DX2 analytically ! ! D14 D(4,1,11,13) 0.123 calculate D2E/DX2 analytically ! ! D15 D(1,2,5,6) -31.7476 calculate D2E/DX2 analytically ! ! D16 D(1,2,5,8) 165.5962 calculate D2E/DX2 analytically ! ! D17 D(1,2,5,17) 76.5984 calculate D2E/DX2 analytically ! ! D18 D(14,2,5,6) 149.2099 calculate D2E/DX2 analytically ! ! D19 D(14,2,5,8) -13.4463 calculate D2E/DX2 analytically ! ! D20 D(14,2,5,17) -102.4442 calculate D2E/DX2 analytically ! ! D21 D(1,2,14,15) 0.5824 calculate D2E/DX2 analytically ! ! D22 D(1,2,14,16) -179.5818 calculate D2E/DX2 analytically ! ! D23 D(5,2,14,15) 179.5405 calculate D2E/DX2 analytically ! ! D24 D(5,2,14,16) -0.6236 calculate D2E/DX2 analytically ! ! D25 D(1,4,7,6) -22.5354 calculate D2E/DX2 analytically ! ! D26 D(1,4,7,10) 164.8132 calculate D2E/DX2 analytically ! ! D27 D(3,4,7,6) 173.9935 calculate D2E/DX2 analytically ! ! D28 D(3,4,7,10) 1.3421 calculate D2E/DX2 analytically ! ! D29 D(19,4,7,6) 46.5893 calculate D2E/DX2 analytically ! ! D30 D(19,4,7,10) -126.0622 calculate D2E/DX2 analytically ! ! D31 D(1,4,19,17) 70.9486 calculate D2E/DX2 analytically ! ! D32 D(1,4,19,18) -63.9521 calculate D2E/DX2 analytically ! ! D33 D(3,4,19,17) -179.4467 calculate D2E/DX2 analytically ! ! D34 D(3,4,19,18) 45.6526 calculate D2E/DX2 analytically ! ! D35 D(7,4,19,17) -49.0467 calculate D2E/DX2 analytically ! ! D36 D(7,4,19,18) 176.0526 calculate D2E/DX2 analytically ! ! D37 D(2,5,6,7) 30.1795 calculate D2E/DX2 analytically ! ! D38 D(2,5,6,9) -160.9858 calculate D2E/DX2 analytically ! ! D39 D(8,5,6,7) -167.8007 calculate D2E/DX2 analytically ! ! D40 D(8,5,6,9) 1.034 calculate D2E/DX2 analytically ! ! D41 D(17,5,6,7) -55.4543 calculate D2E/DX2 analytically ! ! D42 D(17,5,6,9) 113.3804 calculate D2E/DX2 analytically ! ! D43 D(2,5,17,19) -69.1656 calculate D2E/DX2 analytically ! ! D44 D(6,5,17,19) 47.5846 calculate D2E/DX2 analytically ! ! D45 D(8,5,17,19) 174.4371 calculate D2E/DX2 analytically ! ! D46 D(5,6,7,4) -2.5429 calculate D2E/DX2 analytically ! ! D47 D(5,6,7,10) 170.2666 calculate D2E/DX2 analytically ! ! D48 D(9,6,7,4) -171.7182 calculate D2E/DX2 analytically ! ! D49 D(9,6,7,10) 1.0913 calculate D2E/DX2 analytically ! ! D50 D(5,17,19,4) 3.3758 calculate D2E/DX2 analytically ! ! D51 D(5,17,19,18) 113.4542 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.754623 1.378626 0.033037 2 6 0 1.263246 0.104657 -0.543430 3 1 0 -0.883792 2.194074 1.241334 4 6 0 -0.463101 1.262012 0.859947 5 6 0 0.396205 -1.066342 -0.339591 6 6 0 -0.389835 -1.163055 0.810856 7 6 0 -0.844068 0.054944 1.396432 8 1 0 0.607998 -1.950219 -0.943793 9 1 0 -0.801795 -2.106682 1.155434 10 1 0 -1.587128 0.007002 2.195008 11 6 0 1.352249 2.564350 -0.161012 12 1 0 2.248179 2.693555 -0.749069 13 1 0 0.992573 3.488291 0.265469 14 6 0 2.414282 0.001313 -1.222693 15 1 0 3.078784 0.834396 -1.403276 16 1 0 2.774736 -0.926114 -1.644482 17 8 0 -0.218653 -0.337529 -1.364667 18 8 0 -0.403184 2.278053 -1.067847 19 16 0 -0.765564 0.920753 -0.829597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487954 0.000000 3 H 2.193021 3.487236 0.000000 4 C 1.476560 2.507830 1.091410 0.000000 5 C 2.499036 1.471241 3.842919 2.756543 0.000000 6 C 2.893947 2.484726 3.420471 2.426670 1.396689 7 C 2.483303 2.864665 2.145113 1.374760 2.410256 8 H 3.472305 2.193662 4.916846 3.836555 1.091400 9 H 3.978641 3.469950 4.302395 3.398548 2.180048 10 H 3.469765 3.953886 2.487460 2.149622 3.392619 11 C 1.341921 2.490834 2.665250 2.456407 3.758701 12 H 2.138092 2.777548 3.744386 3.462555 4.211212 13 H 2.135727 3.489493 2.479527 2.725566 4.633188 14 C 2.495660 1.340508 4.664432 3.769096 2.447936 15 H 2.785840 2.137296 4.954260 4.224924 3.455497 16 H 3.493816 2.135277 5.607881 4.641514 2.716582 17 O 2.417857 1.750995 3.693598 2.750853 1.400000 18 O 1.833420 2.788485 2.360159 2.179981 3.514876 19 S 1.806863 2.205442 2.433943 1.750000 2.353372 6 7 8 9 10 6 C 0.000000 7 C 1.425745 0.000000 8 H 2.166584 3.406732 0.000000 9 H 1.085761 2.175430 2.533525 0.000000 10 H 2.172193 1.091861 4.301321 2.482966 0.000000 11 C 4.227639 3.680565 4.641981 5.309565 4.553108 12 H 4.926046 4.596459 4.928767 5.997645 5.531251 13 H 4.882983 4.054652 5.584586 5.942686 4.743137 14 C 3.654333 4.180854 2.673747 4.521314 5.262318 15 H 4.574222 4.882077 3.750998 5.500530 5.950039 16 H 4.012398 4.827564 2.496900 4.693063 5.885427 17 O 2.333173 2.858119 1.860445 3.133825 3.829192 18 O 3.920577 3.348023 4.349271 4.932318 4.147965 19 S 2.678528 2.389768 3.184681 3.620362 3.264681 11 12 13 14 15 11 C 0.000000 12 H 1.079442 0.000000 13 H 1.079315 1.799288 0.000000 14 C 2.970562 2.738627 4.049061 0.000000 15 H 2.741694 2.138776 3.765653 1.080833 0.000000 16 H 4.050616 3.765771 5.129424 1.080719 1.802781 17 O 3.512467 3.956222 4.331433 2.658443 3.499713 18 O 1.996462 2.702589 2.278277 3.625691 3.784278 19 S 2.762888 3.497422 3.298858 3.333364 3.887876 16 17 18 19 16 H 0.000000 17 O 3.063512 0.000000 18 O 4.549546 2.638830 0.000000 19 S 4.075375 1.472646 1.424901 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 0.792223 -0.056815 -0.642996 2 6 0 0.002833 1.165942 -0.333582 3 1 0 0.592142 -2.228536 -0.873072 4 6 0 0.020353 -1.313969 -0.706337 5 6 0 -1.405727 0.930409 0.020016 6 6 0 -2.098777 -0.142699 -0.544660 7 6 0 -1.342501 -1.301992 -0.886473 8 1 0 -1.945305 1.759006 0.482010 9 1 0 -3.183402 -0.189087 -0.562403 10 1 0 -1.876601 -2.208901 -1.177012 11 6 0 2.115434 -0.041509 -0.865779 12 1 0 2.716183 0.854926 -0.839322 13 1 0 2.688809 -0.924857 -1.102120 14 6 0 0.513112 2.405457 -0.346973 15 1 0 1.542263 2.625693 -0.593032 16 1 0 -0.064428 3.288916 -0.114805 17 8 0 -0.683080 0.575301 1.165302 18 8 0 1.495574 -0.877225 0.838103 19 16 0 0.090544 -0.651919 0.912076 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6796505 1.4797850 1.1420075 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.497084114261 -0.107365015112 -1.215087285822 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 0.005353219240 2.203310631447 -0.630377866900 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 H3 Shell 3 S 6 bf 9 - 9 1.118986337764 -4.211323642190 -1.649867174786 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 C4 Shell 4 SP 6 bf 10 - 13 0.038462030134 -2.483041665521 -1.334784192177 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 14 - 17 -2.656439650308 1.758217956407 0.037825307443 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 18 - 21 -3.966114682271 -0.269662312301 -1.029258618282 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 22 - 25 -2.536960062325 -2.460407580120 -1.675191076409 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 H8 Shell 8 S 6 bf 26 - 26 -3.676092769158 3.324039021342 0.910867832950 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -6.015757993722 -0.357321961088 -1.062786908192 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -3.546262840158 -4.174217852979 -2.224230004648 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 29 - 32 3.997590181131 -0.078441328404 -1.636085496696 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 33 - 33 5.132841759672 1.615575514066 -1.586089327652 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 34 - 34 5.081112852930 -1.747726627006 -2.082705669905 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 35 - 38 0.969641043192 4.545654921257 -0.655683152464 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 39 - 39 2.914454353153 4.961840443304 -1.120667346303 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 -0.121751238199 6.215150288008 -0.216949608063 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O17 Shell 17 SP 6 bf 41 - 44 -1.290833888277 1.087161402258 2.202101433976 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 O18 Shell 18 SP 6 bf 45 - 48 2.826224403035 -1.657715750813 1.583784826726 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 S19 Shell 19 SPD 6 bf 49 - 57 0.171103016333 -1.231948377558 1.723574525551 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 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 373.2201564381 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) = 0.328003756197 A.U. after 21 cycles NFock= 20 Conv=0.91D-08 -V/T= 1.0093 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=1.51D-02 Max=1.07D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.57D-03 Max=7.74D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.63D-03 Max=2.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.09D-04 Max=5.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.38D-04 Max=1.12D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=4.54D-05 Max=5.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.28D-05 Max=1.15D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.68D-06 Max=3.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.10D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 54 RMS=2.58D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 29 RMS=5.14D-08 Max=4.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 4 RMS=1.45D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=3.39D-09 Max=4.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 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 -- -1.36144 -1.20394 -1.06990 -1.03386 -0.98640 Alpha occ. eigenvalues -- -0.92463 -0.87511 -0.84931 -0.77061 -0.70751 Alpha occ. eigenvalues -- -0.64737 -0.64449 -0.63264 -0.59694 -0.58042 Alpha occ. eigenvalues -- -0.57019 -0.55225 -0.52964 -0.50727 -0.49537 Alpha occ. eigenvalues -- -0.48115 -0.47145 -0.45385 -0.44055 -0.41112 Alpha occ. eigenvalues -- -0.37007 -0.34506 -0.30928 -0.29032 Alpha virt. eigenvalues -- -0.01803 0.00660 0.02176 0.02890 0.05202 Alpha virt. eigenvalues -- 0.08531 0.10998 0.11761 0.12164 0.13180 Alpha virt. eigenvalues -- 0.15488 0.15916 0.17911 0.19212 0.20023 Alpha virt. eigenvalues -- 0.20349 0.20852 0.21164 0.21595 0.22277 Alpha virt. eigenvalues -- 0.22359 0.22964 0.24417 0.28372 0.29371 Alpha virt. eigenvalues -- 0.30036 0.31089 0.33371 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.36144 -1.20394 -1.06990 -1.03386 -0.98640 1 1 C 1S 0.31142 -0.19478 0.11596 0.28043 -0.30007 2 1PX -0.08944 -0.06271 -0.08988 0.10953 -0.10509 3 1PY -0.03944 0.11020 -0.05039 0.15360 0.03093 4 1PZ 0.12026 -0.05464 -0.06445 -0.01410 0.06468 5 2 C 1S 0.24970 0.13554 0.07589 0.45037 0.10147 6 1PX -0.03117 -0.12440 -0.04624 0.06664 -0.15835 7 1PY -0.12761 0.01559 -0.03075 0.10331 0.10013 8 1PZ 0.06982 0.07541 -0.06584 -0.01372 0.03499 9 3 H 1S 0.06986 -0.08330 0.10763 -0.04629 -0.07611 10 4 C 1S 0.26011 -0.17857 0.34317 -0.14565 -0.18144 11 1PX 0.00663 -0.08160 -0.14175 0.12339 -0.04119 12 1PY 0.11318 -0.02739 0.03326 0.04830 -0.04358 13 1PZ 0.09593 -0.06071 -0.02629 -0.03536 0.03077 14 5 C 1S 0.22779 0.30072 0.18918 0.15512 0.36078 15 1PX 0.12528 0.09896 -0.06833 0.10027 -0.03978 16 1PY -0.08010 -0.04348 -0.07394 0.12178 0.02125 17 1PZ 0.04673 0.11163 -0.12080 -0.02891 -0.03491 18 6 C 1S 0.11417 0.10687 0.34543 -0.10349 0.23048 19 1PX 0.08457 0.04459 0.10594 -0.01976 0.02182 20 1PY 0.00746 0.04654 -0.04581 0.09404 0.09717 21 1PZ 0.03211 0.04777 -0.00345 0.00582 0.04190 22 7 C 1S 0.13315 -0.00210 0.43142 -0.23704 -0.01303 23 1PX 0.06587 -0.04733 0.06365 -0.02872 -0.09036 24 1PY 0.05212 0.03171 0.07715 -0.00334 0.05434 25 1PZ 0.04777 0.00519 0.04415 -0.03560 0.01259 26 8 H 1S 0.05446 0.11069 0.05339 0.08630 0.17155 27 9 H 1S 0.01916 0.02880 0.11047 -0.03863 0.09330 28 10 H 1S 0.02508 -0.00339 0.14549 -0.09300 -0.00686 29 11 C 1S 0.08687 -0.13144 0.01948 0.29573 -0.33597 30 1PX -0.07355 0.06848 -0.02103 -0.08775 0.08327 31 1PY -0.01067 0.02958 -0.00999 0.04000 0.00371 32 1PZ 0.03601 -0.03524 -0.01981 0.02086 0.00704 33 12 H 1S 0.02255 -0.03345 0.00038 0.13575 -0.12922 34 13 H 1S 0.02664 -0.05247 0.01194 0.09633 -0.13458 35 14 C 1S 0.04740 0.04683 0.01330 0.37899 0.08895 36 1PX -0.01657 -0.03650 -0.01303 -0.04697 -0.06523 37 1PY -0.05068 -0.02389 -0.01068 -0.14218 -0.01015 38 1PZ 0.01268 0.01520 -0.01332 -0.00030 0.01423 39 15 H 1S 0.01356 0.00245 0.00174 0.14741 0.00357 40 16 H 1S 0.01269 0.02455 0.00545 0.13455 0.05687 41 17 O 1S 0.36079 0.50191 -0.39207 -0.19714 -0.18914 42 1PX 0.06711 -0.06026 -0.11883 -0.03246 -0.11404 43 1PY -0.09253 -0.00129 0.07565 0.18087 0.13893 44 1PZ -0.17978 -0.15997 -0.04349 -0.08138 -0.10590 45 18 O 1S 0.20413 -0.41349 -0.27956 -0.02392 0.45404 46 1PX -0.16103 0.18982 0.10743 0.06766 -0.13785 47 1PY 0.05747 -0.02833 -0.05070 0.03421 -0.01714 48 1PZ -0.05622 0.05345 -0.04630 -0.05941 0.10154 49 19 S 1S 0.49579 -0.18903 -0.19147 -0.22060 0.02687 50 1PX 0.03762 -0.31469 -0.12103 0.08522 0.22191 51 1PY 0.14362 0.18055 -0.15364 0.00589 -0.11615 52 1PZ -0.17608 0.09621 -0.16495 -0.03843 0.04556 53 1D 0 -0.01513 -0.00606 0.05560 0.01592 -0.03088 54 1D+1 -0.00891 0.01390 0.01810 -0.00417 0.01979 55 1D-1 0.00151 -0.00625 -0.00758 -0.02805 -0.01776 56 1D+2 0.00953 -0.05106 -0.01470 -0.00447 0.05846 57 1D-2 -0.03721 -0.01740 0.04574 0.03510 -0.00232 6 7 8 9 10 O O O O O Eigenvalues -- -0.92463 -0.87511 -0.84931 -0.77061 -0.70751 1 1 C 1S 0.11751 -0.05813 -0.15574 -0.09336 -0.29801 2 1PX 0.24955 0.16964 0.15499 0.04398 0.05485 3 1PY -0.07612 0.16007 -0.13954 -0.21685 0.08334 4 1PZ -0.05172 -0.01064 -0.08155 -0.02329 0.01524 5 2 C 1S -0.26699 0.00271 -0.11061 -0.21674 0.06137 6 1PX -0.10967 0.16691 -0.03964 0.02002 -0.19555 7 1PY -0.15003 0.11299 0.23588 0.21393 0.03407 8 1PZ 0.01019 -0.04543 0.06010 -0.03849 0.05411 9 3 H 1S -0.02951 -0.13197 0.19428 0.10783 -0.01495 10 4 C 1S -0.13390 -0.25542 0.26057 0.13213 -0.04454 11 1PX 0.12578 -0.13594 -0.08030 0.16999 -0.20052 12 1PY 0.02708 -0.02171 -0.19758 -0.02325 -0.14897 13 1PZ -0.02264 -0.03025 -0.08385 0.12220 0.07629 14 5 C 1S 0.26801 -0.15333 -0.00536 0.11420 0.14097 15 1PX -0.14799 -0.11130 0.04854 -0.27490 0.10466 16 1PY -0.08315 -0.12493 0.13180 -0.04257 0.06436 17 1PZ 0.06680 -0.10128 0.22564 -0.01873 -0.12165 18 6 C 1S 0.23254 0.37912 -0.17179 0.12411 -0.18162 19 1PX -0.01643 -0.03546 -0.00228 -0.07042 0.15080 20 1PY 0.11952 -0.16403 -0.09521 0.20979 0.07361 21 1PZ 0.07273 -0.05881 -0.01467 0.11567 0.02625 22 7 C 1S -0.12241 0.29156 0.25163 -0.27751 0.04619 23 1PX -0.10376 -0.23521 0.11511 0.07353 0.12006 24 1PY 0.07345 0.07807 -0.16528 0.06175 -0.09815 25 1PZ 0.00416 0.00718 -0.03534 0.07521 0.03148 26 8 H 1S 0.13404 -0.10135 0.09085 0.11501 0.02865 27 9 H 1S 0.11099 0.19832 -0.07285 0.09055 -0.17823 28 10 H 1S -0.05866 0.16105 0.16540 -0.19069 0.02801 29 11 C 1S 0.40147 0.21666 0.15791 0.02076 0.29471 30 1PX -0.03002 0.03540 0.06507 0.04518 0.32815 31 1PY -0.04364 0.07018 -0.05089 -0.05803 0.05614 32 1PZ 0.01069 0.00405 -0.01541 -0.03153 -0.07405 33 12 H 1S 0.15114 0.14937 0.07768 0.00584 0.27659 34 13 H 1S 0.19293 0.07810 0.12079 0.05319 0.22841 35 14 C 1S -0.38263 0.24369 0.21026 0.33093 -0.10408 36 1PX 0.03136 0.05314 -0.01989 0.03817 -0.07731 37 1PY 0.07643 -0.00960 0.05797 0.17133 -0.03805 38 1PZ -0.00103 -0.01995 0.01895 -0.01399 0.01887 39 15 H 1S -0.14685 0.14776 0.09643 0.20028 -0.08746 40 16 H 1S -0.15272 0.09209 0.13226 0.22546 -0.04472 41 17 O 1S 0.08487 0.08886 0.31709 -0.01912 -0.26145 42 1PX -0.18655 0.13854 -0.18599 -0.07254 0.14100 43 1PY 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0.98246 31 1PY 1.11302 32 1PZ 0.84804 33 12 H 1S 0.86048 34 13 H 1S 0.84757 35 14 C 1S 1.11130 36 1PX 1.14798 37 1PY 1.04191 38 1PZ 1.13509 39 15 H 1S 0.83569 40 16 H 1S 0.83510 41 17 O 1S 1.83427 42 1PX 1.55602 43 1PY 1.61290 44 1PZ 1.48937 45 18 O 1S 1.87203 46 1PX 1.44684 47 1PY 1.65147 48 1PZ 1.78123 49 19 S 1S 1.81618 50 1PX 0.77818 51 1PY 0.77397 52 1PZ 0.91172 53 1D 0 0.07545 54 1D+1 0.05973 55 1D-1 0.03289 56 1D+2 0.08932 57 1D-2 0.17649 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.210307 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.942458 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.791236 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.363324 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.923932 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.366237 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 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0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.828327 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.827139 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850261 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.064377 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860478 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.847571 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.436284 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.835689 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.835099 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.492558 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.751572 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 H 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 O 0.000000 19 S 4.713930 Mulliken charges: 1 1 C -0.210307 2 C 0.057542 3 H 0.208764 4 C -0.363324 5 C 0.076068 6 C -0.366237 7 C -0.059222 8 H 0.171673 9 H 0.172861 10 H 0.149739 11 C -0.064377 12 H 0.139522 13 H 0.152429 14 C -0.436284 15 H 0.164311 16 H 0.164901 17 O -0.492558 18 O -0.751572 19 S 1.286070 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.210307 2 C 0.057542 4 C -0.154560 5 C 0.247741 6 C -0.193376 7 C 0.090517 11 C 0.227574 14 C -0.107071 17 O -0.492558 18 O -0.751572 19 S 1.286070 APT charges: 1 1 C -0.210307 2 C 0.057542 3 H 0.208764 4 C -0.363324 5 C 0.076068 6 C -0.366237 7 C -0.059222 8 H 0.171673 9 H 0.172861 10 H 0.149739 11 C -0.064377 12 H 0.139522 13 H 0.152429 14 C -0.436284 15 H 0.164311 16 H 0.164901 17 O -0.492558 18 O -0.751572 19 S 1.286070 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.210307 2 C 0.057542 4 C -0.154560 5 C 0.247741 6 C -0.193376 7 C 0.090517 11 C 0.227574 14 C -0.107071 17 O -0.492558 18 O -0.751572 19 S 1.286070 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4287 Y= -0.3643 Z= -0.7805 Tot= 1.6682 N-N= 3.732201564381D+02 E-N=-6.721977886687D+02 KE=-3.536225473061D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.361443 -1.201008 2 O -1.203943 -1.043038 3 O -1.069902 -0.991988 4 O -1.033858 -1.012855 5 O -0.986398 -0.918232 6 O -0.924628 -0.916114 7 O -0.875106 -0.847850 8 O -0.849306 -0.790852 9 O -0.770614 -0.746288 10 O -0.707505 -0.679986 11 O -0.647372 -0.608454 12 O -0.644486 -0.566076 13 O -0.632641 -0.586149 14 O -0.596941 -0.579523 15 O -0.580422 -0.517559 16 O -0.570192 -0.510757 17 O -0.552252 -0.492247 18 O -0.529642 -0.492949 19 O -0.507275 -0.497304 20 O -0.495367 -0.451574 21 O -0.481154 -0.441233 22 O -0.471446 -0.413187 23 O -0.453846 -0.453718 24 O -0.440551 -0.396523 25 O -0.411117 -0.334032 26 O -0.370066 -0.335684 27 O -0.345058 -0.316644 28 O -0.309284 -0.302626 29 O -0.290316 -0.236676 30 V -0.018034 -0.218920 31 V 0.006604 -0.247613 32 V 0.021758 -0.192960 33 V 0.028904 -0.205199 34 V 0.052018 -0.229821 35 V 0.085305 -0.109917 36 V 0.109979 -0.181926 37 V 0.117605 -0.164656 38 V 0.121640 -0.219519 39 V 0.131804 -0.205307 40 V 0.154883 -0.183019 41 V 0.159157 -0.201912 42 V 0.179114 -0.243545 43 V 0.192124 -0.242112 44 V 0.200235 -0.207172 45 V 0.203487 -0.236858 46 V 0.208520 -0.204221 47 V 0.211640 -0.248214 48 V 0.215953 -0.242863 49 V 0.222767 -0.254659 50 V 0.223589 -0.256368 51 V 0.229640 -0.236570 52 V 0.244168 -0.264314 53 V 0.283718 -0.100319 54 V 0.293710 -0.133739 55 V 0.300361 -0.103700 56 V 0.310885 -0.124295 57 V 0.333709 -0.061695 Total kinetic energy from orbitals=-3.536225473061D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 101.835 -14.761 86.863 -1.521 7.119 44.681 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 0.191619949 -0.005035238 0.124577791 2 6 0.162395661 0.007906179 0.046921787 3 1 -0.000427732 0.007559833 0.009403624 4 6 -0.001475516 0.017722076 0.077373298 5 6 0.056519494 -0.077126429 0.003803000 6 6 -0.056791798 0.032322740 0.074515184 7 6 0.002876895 -0.109660887 0.039333575 8 1 0.016035582 -0.025665284 0.008914729 9 1 0.005289948 0.000517135 0.001282754 10 1 0.003003441 -0.000181906 0.002495531 11 6 0.048318025 0.026401969 0.021136469 12 1 0.000582982 -0.000365903 -0.003810269 13 1 -0.000151587 0.002730915 0.003758054 14 6 0.011842508 0.002428018 -0.001146464 15 1 -0.001770151 -0.000935991 -0.002344897 16 1 0.000171691 0.001392227 0.001364499 17 8 -0.091387876 -0.063610631 -0.127030846 18 8 -0.070407460 0.106474145 -0.131816886 19 16 -0.276244056 0.077127031 -0.148730932 ------------------------------------------------------------------- Cartesian Forces: Max 0.276244056 RMS 0.071476944 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.321563473 RMS 0.071778831 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04955 -0.02866 0.00026 0.00299 0.01058 Eigenvalues --- 0.01474 0.01619 0.01660 0.01779 0.02196 Eigenvalues --- 0.02440 0.02734 0.03716 0.04214 0.04787 Eigenvalues --- 0.06996 0.08462 0.08666 0.08709 0.09411 Eigenvalues --- 0.09969 0.10609 0.10738 0.11496 0.14225 Eigenvalues --- 0.14962 0.16428 0.16952 0.18305 0.19720 Eigenvalues --- 0.22665 0.25427 0.26884 0.27074 0.27114 Eigenvalues --- 0.27520 0.28044 0.28185 0.28461 0.29222 Eigenvalues --- 0.31685 0.36314 0.39104 0.44156 0.45227 Eigenvalues --- 0.53589 0.58109 0.68271 0.73355 0.78881 Eigenvalues --- 1.33542 RFO step: Lambda=-3.58537445D-01 EMin=-4.95469902D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.483 Iteration 1 RMS(Cart)= 0.06487961 RMS(Int)= 0.00324067 Iteration 2 RMS(Cart)= 0.00374209 RMS(Int)= 0.00151335 Iteration 3 RMS(Cart)= 0.00001397 RMS(Int)= 0.00151333 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00151333 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81183 0.06233 0.00000 -0.03289 -0.03315 2.77867 R2 2.79029 0.13122 0.00000 0.02102 0.02193 2.81222 R3 2.53586 0.04408 0.00000 0.00761 0.00761 2.54348 R4 2.78024 0.14468 0.00000 0.03634 0.03542 2.81566 R5 2.53319 0.00965 0.00000 -0.00203 -0.00203 2.53117 R6 2.06247 0.00991 0.00000 -0.00117 -0.00117 2.06130 R7 2.59792 0.08504 0.00000 0.04538 0.04562 2.64354 R8 3.30702 0.32156 0.00000 0.05413 0.05339 3.36041 R9 2.63936 0.04689 0.00000 0.03369 0.03290 2.67226 R10 2.06245 0.01896 0.00000 0.00625 0.00625 2.06869 R11 2.64562 0.19046 0.00000 0.06514 0.06655 2.71217 R12 2.69427 -0.07030 0.00000 -0.05366 -0.05419 2.64007 R13 2.05179 -0.00205 0.00000 0.00147 0.00147 2.05326 R14 2.06332 -0.00021 0.00000 0.00201 0.00201 2.06533 R15 2.03985 0.00252 0.00000 0.00786 0.00786 2.04771 R16 2.03961 0.00387 0.00000 0.00795 0.00795 2.04756 R17 2.04248 -0.00142 0.00000 -0.00353 -0.00353 2.03895 R18 2.04226 -0.00167 0.00000 -0.00179 -0.00179 2.04047 R19 2.78290 0.14740 0.00000 0.09104 0.09185 2.87475 R20 2.69267 0.10556 0.00000 0.05811 0.05811 2.75079 A1 2.01668 -0.02480 0.00000 0.04554 0.04454 2.06122 A2 2.15109 -0.00022 0.00000 0.03961 0.03693 2.18802 A3 2.11536 0.02509 0.00000 -0.08412 -0.08585 2.02951 A4 2.01124 0.00265 0.00000 -0.02474 -0.02617 1.98507 A5 2.16016 -0.00705 0.00000 0.00928 0.00975 2.16991 A6 2.11166 0.00439 0.00000 0.01488 0.01518 2.12684 A7 2.03324 0.01567 0.00000 0.02980 0.02914 2.06238 A8 2.11347 -0.04510 0.00000 -0.08240 -0.08574 2.02772 A9 1.17804 0.20597 0.00000 0.05351 0.05819 1.23623 A10 2.10209 0.00376 0.00000 0.02504 0.02318 2.12526 A11 2.02337 -0.05066 0.00000 -0.04220 -0.04344 1.97993 A12 1.72910 -0.05249 0.00000 0.05559 0.05938 1.78848 A13 2.09544 -0.04159 0.00000 -0.04789 -0.04998 2.04546 A14 2.04151 0.01955 0.00000 0.01453 0.01399 2.05550 A15 1.31091 0.17692 0.00000 0.06497 0.06565 1.37656 A16 2.10498 0.00463 0.00000 0.01199 0.01163 2.11660 A17 1.97359 -0.10323 0.00000 0.00395 0.00527 1.97885 A18 1.67245 -0.00077 0.00000 0.00144 0.00098 1.67343 A19 2.04705 0.01952 0.00000 0.01264 0.01044 2.05749 A20 2.13545 -0.01023 0.00000 -0.00998 -0.00873 2.12672 A21 2.08430 -0.00723 0.00000 -0.00178 -0.00087 2.08343 A22 2.09615 0.03622 0.00000 0.01441 0.01315 2.10930 A23 2.10896 -0.01816 0.00000 -0.01547 -0.01519 2.09376 A24 2.07111 -0.01615 0.00000 -0.00245 -0.00192 2.06919 A25 2.15817 -0.00121 0.00000 -0.01009 -0.01018 2.14799 A26 2.15418 0.00020 0.00000 0.00522 0.00513 2.15931 A27 1.97077 0.00101 0.00000 0.00461 0.00452 1.97528 A28 2.15693 0.00064 0.00000 0.00209 0.00209 2.15902 A29 2.15354 0.00001 0.00000 -0.00070 -0.00070 2.15284 A30 1.97271 -0.00065 0.00000 -0.00139 -0.00139 1.97133 A31 1.91970 0.07366 0.00000 0.03489 0.03555 1.95526 A32 2.04117 -0.15483 0.00000 -0.06384 -0.06609 1.97508 A33 1.50246 0.20106 0.00000 0.12121 0.12176 1.62422 A34 2.28988 -0.04582 0.00000 -0.07026 -0.06818 2.22170 D1 0.11925 -0.03281 0.00000 0.00344 0.00208 0.12134 D2 -3.03957 -0.03387 0.00000 -0.03468 -0.03614 -3.07571 D3 -3.03292 -0.02433 0.00000 0.11341 0.11782 -2.91511 D4 0.09143 -0.02538 0.00000 0.07528 0.07959 0.17103 D5 -3.07986 -0.01576 0.00000 -0.00477 -0.00535 -3.08521 D6 0.33935 0.08442 0.00000 0.09898 0.09692 0.43627 D7 -1.18084 0.00124 0.00000 -0.04062 -0.03766 -1.21850 D8 0.07208 -0.02390 0.00000 -0.11309 -0.11130 -0.03922 D9 -2.79189 0.07628 0.00000 -0.00933 -0.00903 -2.80092 D10 1.97110 -0.00690 0.00000 -0.14893 -0.14361 1.82749 D11 0.00017 -0.00201 0.00000 -0.02647 -0.02537 -0.02520 D12 -3.12828 -0.00216 0.00000 0.00022 0.00132 -3.12696 D13 3.13059 0.00664 0.00000 0.09034 0.08924 -3.06336 D14 0.00215 0.00649 0.00000 0.11702 0.11592 0.11807 D15 -0.55410 -0.03559 0.00000 -0.08685 -0.08575 -0.63985 D16 2.89020 0.02533 0.00000 -0.01313 -0.01261 2.87759 D17 1.33689 -0.05927 0.00000 -0.04416 -0.04451 1.29238 D18 2.60420 -0.03445 0.00000 -0.04984 -0.04855 2.55566 D19 -0.23468 0.02647 0.00000 0.02388 0.02460 -0.21008 D20 -1.78799 -0.05813 0.00000 -0.00715 -0.00731 -1.79529 D21 0.01016 -0.00170 0.00000 0.02298 0.02347 0.03364 D22 -3.13429 -0.00026 0.00000 0.02391 0.02440 -3.10989 D23 3.13357 -0.00284 0.00000 -0.01762 -0.01812 3.11545 D24 -0.01088 -0.00139 0.00000 -0.01669 -0.01719 -0.02807 D25 -0.39332 -0.08467 0.00000 -0.12603 -0.12338 -0.51670 D26 2.87653 -0.10101 0.00000 -0.09367 -0.09098 2.78556 D27 3.03676 0.01798 0.00000 -0.01802 -0.01718 3.01958 D28 0.02342 0.00165 0.00000 0.01434 0.01522 0.03865 D29 0.81314 0.12814 0.00000 -0.02609 -0.02827 0.78487 D30 -2.20020 0.11181 0.00000 0.00627 0.00413 -2.19607 D31 1.23829 -0.09775 0.00000 -0.05702 -0.05507 1.18321 D32 -1.11617 -0.11014 0.00000 -0.02565 -0.02308 -1.13925 D33 -3.13194 0.00959 0.00000 0.00803 0.00769 -3.12425 D34 0.79679 -0.00280 0.00000 0.03940 0.03969 0.83647 D35 -0.85603 -0.05785 0.00000 0.05669 0.05530 -0.80072 D36 3.07270 -0.07024 0.00000 0.08805 0.08730 -3.12319 D37 0.52673 0.05832 0.00000 0.07382 0.07381 0.60054 D38 -2.80973 0.06975 0.00000 0.07890 0.07887 -2.73086 D39 -2.92867 -0.00265 0.00000 -0.00269 -0.00217 -2.93084 D40 0.01805 0.00878 0.00000 0.00238 0.00289 0.02094 D41 -0.96786 -0.08455 0.00000 0.01092 0.01188 -0.95598 D42 1.97886 -0.07312 0.00000 0.01600 0.01693 1.99580 D43 -1.20717 0.02615 0.00000 0.01531 0.01604 -1.19113 D44 0.83051 0.05008 0.00000 -0.01493 -0.01473 0.81578 D45 3.04450 0.00893 0.00000 0.00181 0.00200 3.04650 D46 -0.04438 0.00044 0.00000 0.04232 0.04335 -0.00103 D47 2.97171 0.01616 0.00000 0.00967 0.01040 2.98212 D48 -2.99705 -0.01018 0.00000 0.03841 0.03938 -2.95767 D49 0.01905 0.00554 0.00000 0.00577 0.00643 0.02548 D50 0.05892 -0.00388 0.00000 -0.02325 -0.02251 0.03641 D51 1.98015 0.10200 0.00000 0.03683 0.03736 2.01751 Item Value Threshold Converged? Maximum Force 0.321563 0.000450 NO RMS Force 0.071779 0.000300 NO Maximum Displacement 0.344036 0.001800 NO RMS Displacement 0.066163 0.001200 NO Predicted change in Energy=-1.487906D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.793625 1.329349 0.064126 2 6 0 1.300784 0.079537 -0.521423 3 1 0 -0.876233 2.208694 1.236832 4 6 0 -0.470534 1.274051 0.847373 5 6 0 0.366696 -1.072384 -0.377858 6 6 0 -0.377013 -1.155747 0.821988 7 6 0 -0.788082 0.037957 1.420227 8 1 0 0.549382 -1.957311 -0.995847 9 1 0 -0.776890 -2.098785 1.184398 10 1 0 -1.487574 -0.011608 2.258520 11 6 0 1.314707 2.553303 -0.140795 12 1 0 2.190782 2.727868 -0.754157 13 1 0 0.926774 3.456285 0.315442 14 6 0 2.459080 -0.027996 -1.185405 15 1 0 3.146108 0.791758 -1.327412 16 1 0 2.803087 -0.948101 -1.633700 17 8 0 -0.288668 -0.310321 -1.402361 18 8 0 -0.423552 2.349594 -1.249903 19 16 0 -0.836720 1.005942 -0.871987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470410 0.000000 3 H 2.221916 3.516272 0.000000 4 C 1.488164 2.537327 1.090793 0.000000 5 C 2.479100 1.489985 3.862327 2.776310 0.000000 6 C 2.849640 2.479048 3.426482 2.431729 1.414101 7 C 2.451224 2.852209 2.180253 1.398901 2.408211 8 H 3.461983 2.222258 4.936885 3.857381 1.094706 9 H 3.933653 3.460006 4.308944 3.403448 2.191331 10 H 3.437645 3.938443 2.519391 2.163014 3.393236 11 C 1.345950 2.502916 2.610905 2.408328 3.755067 12 H 2.139507 2.803554 3.693258 3.429444 4.232116 13 H 2.145867 3.498950 2.378292 2.645291 4.615539 14 C 2.485448 1.339435 4.689811 3.796070 2.474056 15 H 2.785598 2.135907 4.976171 4.247634 3.478766 16 H 3.479558 2.133100 5.634066 4.670147 2.743827 17 O 2.451624 1.858601 3.695404 2.757646 1.435217 18 O 2.061332 2.942308 2.531525 2.357449 3.618686 19 S 1.907597 2.355853 2.428022 1.778250 2.451900 6 7 8 9 10 6 C 0.000000 7 C 1.397067 0.000000 8 H 2.192085 3.406952 0.000000 9 H 1.086538 2.149746 2.555872 0.000000 10 H 2.146165 1.092923 4.304168 2.452573 0.000000 11 C 4.188784 3.631181 4.654296 5.269994 4.493135 12 H 4.915309 4.564778 4.970262 5.988460 5.487373 13 H 4.819469 3.980734 5.582914 5.875062 4.650905 14 C 3.653063 4.163860 2.721237 4.513938 5.238031 15 H 4.563450 4.857529 3.796090 5.482184 5.913994 16 H 4.023252 4.816147 2.550401 4.699147 5.868234 17 O 2.381234 2.887510 1.892130 3.182496 3.863762 18 O 4.072138 3.550513 4.422734 5.083182 4.360786 19 S 2.784561 2.488696 3.273758 3.724464 3.355458 11 12 13 14 15 11 C 0.000000 12 H 1.083602 0.000000 13 H 1.083522 1.808964 0.000000 14 C 3.010632 2.802275 4.091543 0.000000 15 H 2.804484 2.233784 3.837202 1.078967 0.000000 16 H 4.087037 3.829003 5.168977 1.079769 1.799607 17 O 3.516063 3.974724 4.314565 2.770721 3.608030 18 O 2.071994 2.687674 2.344877 3.737200 3.895553 19 S 2.749109 3.484921 3.244084 3.468365 4.014499 16 17 18 19 16 H 0.000000 17 O 3.165316 0.000000 18 O 4.629610 2.667693 0.000000 19 S 4.200796 1.521252 1.455654 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 0.694935 0.117126 -0.742193 2 6 0 -0.188806 1.212790 -0.317189 3 1 0 0.799000 -2.080127 -1.055503 4 6 0 0.130840 -1.259069 -0.792340 5 6 0 -1.520200 0.754721 0.170268 6 6 0 -2.104599 -0.351087 -0.489541 7 6 0 -1.254235 -1.352446 -0.964892 8 1 0 -2.130650 1.468424 0.732726 9 1 0 -3.177375 -0.523193 -0.479837 10 1 0 -1.696445 -2.279192 -1.339155 11 6 0 2.014071 0.229723 -0.984647 12 1 0 2.551549 1.167455 -0.907375 13 1 0 2.638336 -0.594041 -1.309804 14 6 0 0.165724 2.504284 -0.296249 15 1 0 1.129463 2.865896 -0.619689 16 1 0 -0.486956 3.293521 0.045825 17 8 0 -0.678623 0.381340 1.271259 18 8 0 1.726329 -0.692814 0.848189 19 16 0 0.272815 -0.747700 0.904870 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6007009 1.4091784 1.1225786 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 368.9210834342 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: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\exo\product\minimum 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997295 -0.027982 -0.026618 -0.062543 Ang= -8.43 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) = 0.181991979545 A.U. after 18 cycles NFock= 17 Conv=0.40D-08 -V/T= 1.0052 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 0.121622269 0.004696330 0.088438351 2 6 0.115658092 -0.002628009 0.038328933 3 1 0.001276993 0.004305420 0.009267655 4 6 0.007263245 0.001219402 0.037646523 5 6 0.040602059 -0.035296146 -0.019090530 6 6 -0.043017668 0.022630451 0.053233215 7 6 -0.006693085 -0.075408215 0.027802053 8 1 0.012576156 -0.019141217 0.008823733 9 1 0.006243963 -0.001078854 0.000784847 10 1 0.003580959 0.001187230 0.003202246 11 6 0.030902869 0.019174846 0.007921956 12 1 -0.000646731 0.000029257 -0.002585740 13 1 0.000216503 0.000658562 0.001638822 14 6 0.006330600 -0.000012470 0.000990142 15 1 -0.001206017 0.000099436 -0.001982170 16 1 0.000250899 0.000609129 0.001035378 17 8 -0.068587844 -0.047748810 -0.073251973 18 8 -0.031659865 0.049723160 -0.073235587 19 16 -0.194713398 0.076980496 -0.108967854 ------------------------------------------------------------------- Cartesian Forces: Max 0.194713398 RMS 0.048311490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.211532820 RMS 0.046559940 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.46D-01 DEPred=-1.49D-01 R= 9.81D-01 TightC=F SS= 1.41D+00 RLast= 5.01D-01 DXNew= 5.0454D-01 1.5034D+00 Trust test= 9.81D-01 RLast= 5.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.06814 -0.02957 0.00026 0.00299 0.01058 Eigenvalues --- 0.01473 0.01619 0.01660 0.01778 0.02194 Eigenvalues --- 0.02438 0.02726 0.03713 0.04215 0.04787 Eigenvalues --- 0.06972 0.08461 0.08647 0.08699 0.09326 Eigenvalues --- 0.09934 0.10604 0.10734 0.11478 0.14071 Eigenvalues --- 0.15020 0.16381 0.16934 0.18213 0.19483 Eigenvalues --- 0.22505 0.25421 0.26884 0.27073 0.27102 Eigenvalues --- 0.27519 0.28043 0.28181 0.28455 0.29217 Eigenvalues --- 0.31730 0.36049 0.39127 0.44242 0.45437 Eigenvalues --- 0.53475 0.57406 0.66537 0.74292 0.78559 Eigenvalues --- 1.11068 RFO step: Lambda=-1.04414496D-01 EMin=-6.81358442D-02 Quartic linear search produced a step of 1.56809. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.659 Iteration 1 RMS(Cart)= 0.11163574 RMS(Int)= 0.00793662 Iteration 2 RMS(Cart)= 0.01192992 RMS(Int)= 0.00365715 Iteration 3 RMS(Cart)= 0.00012270 RMS(Int)= 0.00365605 Iteration 4 RMS(Cart)= 0.00000055 RMS(Int)= 0.00365605 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77867 0.03924 -0.05199 0.09168 0.03481 2.81348 R2 2.81222 0.09122 0.03438 0.04219 0.07742 2.88965 R3 2.54348 0.02880 0.01194 -0.02818 -0.01624 2.52724 R4 2.81566 0.09357 0.05554 0.03794 0.08885 2.90451 R5 2.53117 0.00457 -0.00318 -0.01055 -0.01373 2.51744 R6 2.06130 0.00652 -0.00183 0.00585 0.00402 2.06532 R7 2.64354 0.05796 0.07154 0.00951 0.08039 2.72394 R8 3.36041 0.21153 0.08371 0.19902 0.28549 3.64589 R9 2.67226 0.03643 0.05160 0.03074 0.08115 2.75341 R10 2.06869 0.01259 0.00980 0.00499 0.01478 2.08348 R11 2.71217 0.12807 0.10436 0.02465 0.13083 2.84299 R12 2.64007 -0.04932 -0.08498 -0.01457 -0.10140 2.53868 R13 2.05326 -0.00110 0.00230 -0.00312 -0.00081 2.05244 R14 2.06533 0.00011 0.00315 -0.00263 0.00052 2.06584 R15 2.04771 0.00095 0.01233 -0.02129 -0.00896 2.03875 R16 2.04756 0.00116 0.01247 -0.02624 -0.01377 2.03379 R17 2.03895 -0.00043 -0.00553 0.01258 0.00705 2.04600 R18 2.04047 -0.00087 -0.00281 0.00566 0.00285 2.04332 R19 2.87475 0.10179 0.14403 -0.03584 0.11464 2.98939 R20 2.75079 0.05592 0.09113 -0.13454 -0.04341 2.70738 A1 2.06122 -0.01826 0.06985 -0.12792 -0.05906 2.00216 A2 2.18802 -0.00438 0.05790 -0.09325 -0.04001 2.14801 A3 2.02951 0.02197 -0.13463 0.23598 0.09835 2.12786 A4 1.98507 -0.00064 -0.04103 0.06226 0.01603 2.00110 A5 2.16991 -0.00323 0.01528 -0.02305 -0.00576 2.16415 A6 2.12684 0.00371 0.02380 -0.03697 -0.01121 2.11563 A7 2.06238 0.00526 0.04569 -0.08892 -0.04922 2.01316 A8 2.02772 -0.03141 -0.13445 0.14264 0.00366 2.03139 A9 1.23623 0.14027 0.09125 0.09056 0.19080 1.42703 A10 2.12526 0.00106 0.03634 -0.03255 -0.00098 2.12428 A11 1.97993 -0.03448 -0.06812 0.03688 -0.03104 1.94889 A12 1.78848 -0.02656 0.09312 -0.12949 -0.03419 1.75430 A13 2.04546 -0.02948 -0.07837 0.03160 -0.04723 1.99823 A14 2.05550 0.01123 0.02193 -0.00711 0.00665 2.06214 A15 1.37656 0.11836 0.10294 0.08192 0.18571 1.56228 A16 2.11660 0.00151 0.01823 -0.02521 -0.01040 2.10620 A17 1.97885 -0.06451 0.00826 -0.08568 -0.07788 1.90097 A18 1.67343 0.00128 0.00154 0.01850 0.02092 1.69434 A19 2.05749 0.01205 0.01638 -0.00159 0.00852 2.06601 A20 2.12672 -0.00769 -0.01369 -0.01831 -0.02907 2.09765 A21 2.08343 -0.00280 -0.00136 0.02494 0.02612 2.10955 A22 2.10930 0.01967 0.02061 -0.01442 0.00036 2.10966 A23 2.09376 -0.01129 -0.02383 0.00483 -0.01688 2.07689 A24 2.06919 -0.00697 -0.00301 0.02129 0.02070 2.08989 A25 2.14799 -0.00038 -0.01596 0.02419 0.00803 2.15602 A26 2.15931 -0.00006 0.00804 -0.01469 -0.00685 2.15245 A27 1.97528 0.00047 0.00709 -0.00758 -0.00070 1.97459 A28 2.15902 0.00017 0.00327 -0.00770 -0.00443 2.15459 A29 2.15284 0.00008 -0.00110 0.00343 0.00233 2.15517 A30 1.97133 -0.00025 -0.00217 0.00428 0.00210 1.97343 A31 1.95526 0.04751 0.05575 -0.01457 0.04200 1.99726 A32 1.97508 -0.10035 -0.10363 -0.02181 -0.12677 1.84832 A33 1.62422 0.11673 0.19093 -0.11998 0.06024 1.68447 A34 2.22170 -0.02604 -0.10692 0.00877 -0.09347 2.12823 D1 0.12134 -0.01807 0.00327 0.01469 0.01560 0.13694 D2 -3.07571 -0.02122 -0.05667 0.05901 -0.00136 -3.07707 D3 -2.91511 -0.01143 0.18475 -0.17410 0.01777 -2.89734 D4 0.17103 -0.01458 0.12481 -0.12977 0.00081 0.17184 D5 -3.08521 -0.01394 -0.00839 -0.04271 -0.04915 -3.13436 D6 0.43627 0.05301 0.15198 -0.09285 0.05670 0.49297 D7 -1.21850 0.00895 -0.05905 0.05866 0.00628 -1.21222 D8 -0.03922 -0.02131 -0.17453 0.11130 -0.05949 -0.09871 D9 -2.80092 0.04563 -0.01416 0.06116 0.04635 -2.75456 D10 1.82749 0.00157 -0.22519 0.21268 -0.00406 1.82343 D11 -0.02520 -0.00223 -0.03978 0.04371 0.00481 -0.02040 D12 -3.12696 -0.00320 0.00206 -0.01975 -0.01681 3.13941 D13 -3.06336 0.00644 0.13993 -0.12281 0.01625 -3.04711 D14 0.11807 0.00547 0.18178 -0.18626 -0.00536 0.11270 D15 -0.63985 -0.02797 -0.13447 0.06379 -0.06890 -0.70875 D16 2.87759 0.01752 -0.01977 0.07132 0.05101 2.92860 D17 1.29238 -0.04382 -0.06980 0.00586 -0.07020 1.22218 D18 2.55566 -0.02467 -0.07613 0.02031 -0.05261 2.50304 D19 -0.21008 0.02083 0.03858 0.02784 0.06729 -0.14279 D20 -1.79529 -0.04051 -0.01146 -0.03762 -0.05392 -1.84922 D21 0.03364 -0.00015 0.03680 -0.04121 -0.00302 0.03061 D22 -3.10989 0.00105 0.03827 -0.03764 0.00202 -3.10787 D23 3.11545 -0.00370 -0.02841 0.00958 -0.02022 3.09524 D24 -0.02807 -0.00250 -0.02695 0.01316 -0.01518 -0.04325 D25 -0.51670 -0.05848 -0.19347 0.10948 -0.08120 -0.59790 D26 2.78556 -0.06813 -0.14266 0.02214 -0.11695 2.66861 D27 3.01958 0.01046 -0.02694 0.06861 0.04307 3.06265 D28 0.03865 0.00081 0.02387 -0.01873 0.00732 0.04597 D29 0.78487 0.08352 -0.04433 0.16599 0.11739 0.90226 D30 -2.19607 0.07386 0.00648 0.07866 0.08165 -2.11442 D31 1.18321 -0.05600 -0.08636 0.04067 -0.03647 1.14674 D32 -1.13925 -0.05183 -0.03619 0.11686 0.08890 -1.05035 D33 -3.12425 0.00173 0.01206 -0.03561 -0.02124 3.13770 D34 0.83647 0.00590 0.06223 0.04058 0.10413 0.94061 D35 -0.80072 -0.04263 0.08672 -0.15555 -0.06772 -0.86845 D36 -3.12319 -0.03846 0.13689 -0.07936 0.05764 -3.06554 D37 0.60054 0.04150 0.11574 -0.05192 0.06346 0.66400 D38 -2.73086 0.05072 0.12367 -0.01864 0.10333 -2.62753 D39 -2.93084 -0.00381 -0.00340 -0.05501 -0.05616 -2.98700 D40 0.02094 0.00541 0.00453 -0.02173 -0.01629 0.00465 D41 -0.95598 -0.05548 0.01862 -0.12032 -0.09756 -1.05354 D42 1.99580 -0.04625 0.02655 -0.08704 -0.05768 1.93811 D43 -1.19113 0.01936 0.02514 0.02596 0.05434 -1.13679 D44 0.81578 0.03385 -0.02310 0.09328 0.06861 0.88438 D45 3.04650 0.00639 0.00313 0.03511 0.03483 3.08132 D46 -0.00103 0.00344 0.06798 -0.07177 -0.00233 -0.00337 D47 2.98212 0.01253 0.01631 0.01293 0.03028 3.01239 D48 -2.95767 -0.00494 0.06175 -0.09943 -0.03629 -2.99395 D49 0.02548 0.00414 0.01009 -0.01473 -0.00368 0.02180 D50 0.03641 -0.00062 -0.03529 0.02138 -0.01405 0.02236 D51 2.01751 0.05037 0.05858 -0.17244 -0.10225 1.91526 Item Value Threshold Converged? Maximum Force 0.211533 0.000450 NO RMS Force 0.046560 0.000300 NO Maximum Displacement 0.580752 0.001800 NO RMS Displacement 0.120713 0.001200 NO Predicted change in Energy=-1.601603D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.849407 1.391825 0.095171 2 6 0 1.342349 0.119545 -0.500587 3 1 0 -0.855725 2.205222 1.276038 4 6 0 -0.480692 1.275614 0.840546 5 6 0 0.346617 -1.049222 -0.430775 6 6 0 -0.384911 -1.145242 0.825656 7 6 0 -0.778133 -0.008498 1.423938 8 1 0 0.560702 -1.951327 -1.027383 9 1 0 -0.722981 -2.111595 1.188282 10 1 0 -1.430668 -0.054289 2.299825 11 6 0 1.445862 2.571600 -0.107045 12 1 0 2.338594 2.694126 -0.700303 13 1 0 1.091983 3.493962 0.319924 14 6 0 2.511429 -0.005906 -1.126838 15 1 0 3.221103 0.804737 -1.233874 16 1 0 2.848058 -0.926702 -1.582884 17 8 0 -0.518868 -0.355734 -1.447323 18 8 0 -0.714325 2.273728 -1.472696 19 16 0 -1.144041 1.010242 -0.951614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488830 0.000000 3 H 2.227900 3.512545 0.000000 4 C 1.529135 2.541380 1.092920 0.000000 5 C 2.547180 1.537001 3.866554 2.775888 0.000000 6 C 2.914422 2.518340 3.413226 2.422795 1.457042 7 C 2.524959 2.866468 2.220012 1.441444 2.405853 8 H 3.538382 2.275302 4.958721 3.871280 1.102528 9 H 3.992649 3.477910 4.319748 3.413621 2.212244 10 H 3.485756 3.944890 2.546387 2.191026 3.406584 11 C 1.337355 2.485592 2.710065 2.507811 3.797827 12 H 2.132239 2.767826 3.787958 3.512088 4.248914 13 H 2.127989 3.481755 2.523603 2.768650 4.664723 14 C 2.491841 1.332169 4.690482 3.803377 2.501884 15 H 2.781362 2.130004 4.988141 4.269453 3.513517 16 H 3.490850 2.129121 5.630309 4.669452 2.756732 17 O 2.702855 2.141571 3.753486 2.810178 1.504447 18 O 2.383530 3.132955 2.753220 2.530198 3.640493 19 S 2.283681 2.679347 2.544314 1.929324 2.595135 6 7 8 9 10 6 C 0.000000 7 C 1.343410 0.000000 8 H 2.231079 3.402358 0.000000 9 H 1.086107 2.116977 2.565678 0.000000 10 H 2.111152 1.093196 4.316785 2.443124 0.000000 11 C 4.246949 3.734564 4.699724 5.321097 4.578509 12 H 4.948411 4.640104 4.984789 6.002912 5.546340 13 H 4.894813 4.121094 5.634596 5.955704 4.782663 14 C 3.674113 4.162653 2.756790 4.500568 5.223456 15 H 4.587747 4.870237 3.836178 5.470616 5.904569 16 H 4.037439 4.799306 2.567184 4.672863 5.843290 17 O 2.409918 2.903779 1.971735 3.173504 3.868252 18 O 4.132831 3.688240 4.435661 5.129516 4.490515 19 S 2.895009 2.610549 3.418008 3.808190 3.433255 11 12 13 14 15 11 C 0.000000 12 H 1.078859 0.000000 13 H 1.076236 1.798510 0.000000 14 C 2.969672 2.738974 4.044382 0.000000 15 H 2.746458 2.152513 3.765551 1.082699 0.000000 16 H 4.047514 3.761502 5.123158 1.081277 1.805229 17 O 3.771710 4.245559 4.531905 3.067212 3.921688 18 O 2.572963 3.177048 2.822269 3.965077 4.207442 19 S 3.139862 3.876515 3.575678 3.798120 4.379085 16 17 18 19 16 H 0.000000 17 O 3.417685 0.000000 18 O 4.790142 2.636838 0.000000 19 S 4.481864 1.581916 1.432682 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 0.829278 0.258313 -0.791495 2 6 0 0.112250 1.348209 -0.074129 3 1 0 0.484375 -1.765967 -1.655713 4 6 0 -0.033513 -0.956502 -1.135105 5 6 0 -1.316983 0.993815 0.366402 6 6 0 -2.079588 0.231586 -0.613605 7 6 0 -1.440319 -0.709084 -1.328606 8 1 0 -1.826103 1.669640 1.073245 9 1 0 -3.160567 0.326941 -0.658537 10 1 0 -2.010856 -1.375697 -1.980675 11 6 0 2.148670 0.272891 -1.009464 12 1 0 2.794781 1.079922 -0.700955 13 1 0 2.671409 -0.513542 -1.525751 14 6 0 0.665307 2.515833 0.250614 15 1 0 1.682273 2.785946 -0.004448 16 1 0 0.145949 3.290087 0.798298 17 8 0 -0.752822 0.046156 1.389646 18 8 0 1.445692 -1.319529 0.885307 19 16 0 0.022823 -1.190044 0.779203 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3794351 1.3184546 1.0616139 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 359.8241771788 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: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\exo\product\minimum 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.986106 -0.133230 0.022501 0.096640 Ang= -19.12 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) = 0.207537830756E-01 A.U. after 17 cycles NFock= 16 Conv=0.37D-08 -V/T= 1.0006 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 0.020013540 -0.004431100 0.032307865 2 6 0.023225754 -0.011135996 0.019659977 3 1 0.001312741 -0.002653953 0.004276783 4 6 0.021488001 -0.007174972 -0.024745135 5 6 0.013829693 0.024060153 -0.031704296 6 6 -0.007370448 -0.014614943 0.004657788 7 6 -0.008288756 0.001143340 0.023093944 8 1 0.008060756 -0.004896660 0.009144941 9 1 0.005163394 -0.002633752 -0.000469349 10 1 0.002261286 0.003363747 0.002516810 11 6 0.006123525 0.000474557 0.008324153 12 1 0.000468007 0.000264128 -0.001624641 13 1 -0.001822083 0.002468933 -0.000076812 14 6 0.005128661 -0.002185535 -0.000551922 15 1 -0.000510769 -0.000329258 -0.000980841 16 1 0.000340941 0.000349357 0.000595410 17 8 -0.013945160 -0.031681955 -0.002320047 18 8 -0.002904236 0.024559450 -0.028775326 19 16 -0.072574846 0.025054458 -0.013329301 ------------------------------------------------------------------- Cartesian Forces: Max 0.072574846 RMS 0.016454273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055318948 RMS 0.014012981 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.61D-01 DEPred=-1.60D-01 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 6.67D-01 DXNew= 8.4853D-01 2.0007D+00 Trust test= 1.01D+00 RLast= 6.67D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.06925 -0.02926 0.00027 0.00300 0.01056 Eigenvalues --- 0.01471 0.01619 0.01656 0.01774 0.02190 Eigenvalues --- 0.02427 0.02738 0.03725 0.04214 0.04787 Eigenvalues --- 0.06885 0.08401 0.08536 0.08731 0.09597 Eigenvalues --- 0.10103 0.10605 0.10749 0.11554 0.14114 Eigenvalues --- 0.14922 0.16334 0.16831 0.18106 0.19346 Eigenvalues --- 0.22805 0.25427 0.26883 0.27066 0.27078 Eigenvalues --- 0.27426 0.28033 0.28156 0.28395 0.29090 Eigenvalues --- 0.31578 0.36806 0.39053 0.43952 0.46400 Eigenvalues --- 0.53441 0.57249 0.65265 0.70536 0.78150 Eigenvalues --- 0.89389 RFO step: Lambda=-7.53366077D-02 EMin=-6.92507629D-02 I= 1 Eig= -6.93D-02 Dot1= 9.98D-03 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F I= 2 Eig= -2.93D-02 Dot1= 1.12D-03 I= 2 Stepn= 3.00D-01 RXN= 6.71D-01 EDone=F Mixed 2 eigenvectors in step. Raw Step.Grad= 1.11D-02. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 1.55D-03. Quartic linear search produced a step of 0.56796. Iteration 1 RMS(Cart)= 0.09057560 RMS(Int)= 0.00936854 Iteration 2 RMS(Cart)= 0.01068033 RMS(Int)= 0.00338431 Iteration 3 RMS(Cart)= 0.00015475 RMS(Int)= 0.00338275 Iteration 4 RMS(Cart)= 0.00000037 RMS(Int)= 0.00338275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81348 0.00602 0.01977 -0.05249 -0.03761 2.77588 R2 2.88965 0.00570 0.04397 -0.08167 -0.03738 2.85226 R3 2.52724 0.00396 -0.00923 0.02845 0.01923 2.54646 R4 2.90451 0.00880 0.05046 -0.00296 0.04340 2.94791 R5 2.51744 0.00500 -0.00780 -0.00072 -0.00852 2.50891 R6 2.06532 -0.00100 0.00228 0.00228 0.00456 2.06988 R7 2.72394 0.01027 0.04566 0.01248 0.05729 2.78123 R8 3.64589 0.05532 0.16215 0.00085 0.16538 3.81128 R9 2.75341 0.00763 0.04609 0.01590 0.06196 2.81538 R10 2.08348 0.00062 0.00840 0.00201 0.01041 2.09388 R11 2.84299 0.02454 0.07430 0.00670 0.08210 2.92510 R12 2.53868 0.00451 -0.05759 -0.00965 -0.06810 2.47058 R13 2.05244 0.00058 -0.00046 0.00076 0.00029 2.05274 R14 2.06584 0.00053 0.00029 -0.00318 -0.00289 2.06295 R15 2.03875 0.00131 -0.00509 0.01022 0.00513 2.04388 R16 2.03379 0.00268 -0.00782 0.01012 0.00230 2.03609 R17 2.04600 -0.00048 0.00401 -0.00513 -0.00112 2.04488 R18 2.04332 -0.00044 0.00162 -0.00207 -0.00045 2.04286 R19 2.98939 0.03994 0.06511 0.06154 0.13209 3.12148 R20 2.70738 0.03125 -0.02466 0.06182 0.03716 2.74454 A1 2.00216 0.00105 -0.03355 0.06019 0.02638 2.02854 A2 2.14801 0.00132 -0.02273 0.07690 0.04634 2.19435 A3 2.12786 -0.00260 0.05586 -0.15166 -0.09895 2.02890 A4 2.00110 -0.00324 0.00910 -0.04027 -0.03453 1.96657 A5 2.16415 0.00258 -0.00327 0.01651 0.01431 2.17846 A6 2.11563 0.00054 -0.00637 0.02115 0.01566 2.13129 A7 2.01316 0.00014 -0.02796 0.01173 -0.01982 1.99334 A8 2.03139 -0.00857 0.00208 0.01246 0.01639 2.04777 A9 1.42703 0.04480 0.10837 -0.01524 0.09471 1.52175 A10 2.12428 -0.00365 -0.00056 0.00465 0.00227 2.12655 A11 1.94889 -0.01252 -0.01763 -0.03899 -0.05363 1.89526 A12 1.75430 -0.00348 -0.01942 0.00026 -0.02468 1.72962 A13 1.99823 -0.00584 -0.02682 0.00999 -0.01231 1.98593 A14 2.06214 0.00032 0.00377 -0.00036 -0.00379 2.05836 A15 1.56228 0.03775 0.10548 0.01197 0.11660 1.67888 A16 2.10620 -0.00372 -0.00591 -0.00594 -0.01460 2.09160 A17 1.90097 -0.02049 -0.04423 -0.01095 -0.05905 1.84192 A18 1.69434 0.00383 0.01188 -0.00637 0.00687 1.70121 A19 2.06601 -0.00181 0.00484 0.00882 0.01062 2.07664 A20 2.09765 -0.00255 -0.01651 -0.00855 -0.02389 2.07376 A21 2.10955 0.00491 0.01483 0.00065 0.01651 2.12606 A22 2.10966 -0.00152 0.00021 -0.02307 -0.02666 2.08300 A23 2.07689 -0.00278 -0.00959 0.01143 0.00324 2.08013 A24 2.08989 0.00471 0.01176 0.01362 0.02687 2.11676 A25 2.15602 0.00003 0.00456 -0.01852 -0.01411 2.14191 A26 2.15245 -0.00012 -0.00389 0.01140 0.00735 2.15980 A27 1.97459 0.00012 -0.00040 0.00654 0.00599 1.98058 A28 2.15459 0.00032 -0.00252 0.00024 -0.00228 2.15230 A29 2.15517 0.00012 0.00133 0.00047 0.00179 2.15696 A30 1.97343 -0.00044 0.00119 -0.00071 0.00048 1.97390 A31 1.99726 0.01927 0.02385 -0.01350 0.00994 2.00720 A32 1.84832 -0.03575 -0.07200 -0.01657 -0.08632 1.76200 A33 1.68447 0.03769 0.03421 0.13961 0.16233 1.84680 A34 2.12823 -0.00932 -0.05309 -0.14242 -0.18658 1.94165 D1 0.13694 -0.00503 0.00886 0.03952 0.04727 0.18421 D2 -3.07707 -0.00689 -0.00077 -0.00046 -0.00414 -3.08121 D3 -2.89734 -0.00243 0.01009 0.20000 0.21782 -2.67951 D4 0.17184 -0.00429 0.00046 0.16001 0.16642 0.33825 D5 -3.13436 -0.00470 -0.02791 0.00189 -0.02510 3.12373 D6 0.49297 0.02000 0.03220 -0.05593 -0.02330 0.46967 D7 -1.21222 0.00167 0.00357 -0.04791 -0.04237 -1.25459 D8 -0.09871 -0.00700 -0.03379 -0.14114 -0.17007 -0.26878 D9 -2.75456 0.01770 0.02633 -0.19896 -0.16827 -2.92283 D10 1.82343 -0.00064 -0.00231 -0.19094 -0.18734 1.63609 D11 -0.02040 -0.00034 0.00273 -0.02298 -0.01963 -0.04003 D12 3.13941 -0.00253 -0.00955 0.01963 0.01071 -3.13306 D13 -3.04711 0.00220 0.00923 0.13480 0.14341 -2.90369 D14 0.11270 0.00001 -0.00305 0.17742 0.17375 0.28645 D15 -0.70875 -0.01210 -0.03913 -0.00358 -0.04212 -0.75087 D16 2.92860 0.00716 0.02897 -0.00914 0.01848 2.94708 D17 1.22218 -0.01756 -0.03987 -0.00834 -0.05297 1.16920 D18 2.50304 -0.01040 -0.02988 0.03529 0.00769 2.51073 D19 -0.14279 0.00886 0.03822 0.02973 0.06828 -0.07451 D20 -1.84922 -0.01586 -0.03063 0.03054 -0.00317 -1.85239 D21 0.03061 0.00022 -0.00172 0.02597 0.02590 0.05651 D22 -3.10787 0.00057 0.00114 0.02816 0.03096 -3.07692 D23 3.09524 -0.00189 -0.01148 -0.01895 -0.03209 3.06315 D24 -0.04325 -0.00154 -0.00862 -0.01676 -0.02703 -0.07028 D25 -0.59790 -0.01961 -0.04612 0.05289 0.00589 -0.59201 D26 2.66861 -0.02376 -0.06642 0.03357 -0.03299 2.63562 D27 3.06265 0.00579 0.02446 -0.01120 0.01394 3.07659 D28 0.04597 0.00164 0.00416 -0.03051 -0.02494 0.02103 D29 0.90226 0.02788 0.06668 0.03773 0.10341 1.00567 D30 -2.11442 0.02373 0.04637 0.01842 0.06453 -2.04989 D31 1.14674 -0.01761 -0.02071 -0.02020 -0.03395 1.11280 D32 -1.05035 -0.01136 0.05049 0.08105 0.13844 -0.91191 D33 3.13770 -0.00110 -0.01206 -0.01396 -0.02433 3.11337 D34 0.94061 0.00515 0.05914 0.08729 0.14805 1.08866 D35 -0.86845 -0.01525 -0.03846 -0.03081 -0.06489 -0.93334 D36 -3.06554 -0.00899 0.03274 0.07044 0.10749 -2.95805 D37 0.66400 0.01449 0.03604 -0.00917 0.02714 0.69115 D38 -2.62753 0.01912 0.05869 -0.00227 0.05499 -2.57254 D39 -2.98700 -0.00407 -0.03190 -0.00157 -0.03135 -3.01835 D40 0.00465 0.00055 -0.00925 0.00534 -0.00350 0.00115 D41 -1.05354 -0.01694 -0.05541 -0.02177 -0.07349 -1.12704 D42 1.93811 -0.01231 -0.03276 -0.01486 -0.04565 1.89247 D43 -1.13679 0.01017 0.03087 0.00036 0.03287 -1.10392 D44 0.88438 0.01494 0.03897 0.01383 0.05062 0.93501 D45 3.08132 0.00448 0.01978 -0.00055 0.01564 3.09697 D46 -0.00337 0.00215 -0.00133 -0.00953 -0.01072 -0.01408 D47 3.01239 0.00580 0.01720 0.00975 0.02722 3.03961 D48 -2.99395 -0.00184 -0.02061 -0.01567 -0.03582 -3.02977 D49 0.02180 0.00181 -0.00209 0.00361 0.00212 0.02392 D50 0.02236 -0.00258 -0.00798 -0.00017 -0.01003 0.01233 D51 1.91526 0.01416 -0.05807 0.09414 0.05021 1.96546 Item Value Threshold Converged? Maximum Force 0.055319 0.000450 NO RMS Force 0.014013 0.000300 NO Maximum Displacement 0.446882 0.001800 NO RMS Displacement 0.091746 0.001200 NO Predicted change in Energy=-3.239656D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.934818 1.347851 0.158071 2 6 0 1.417545 0.102942 -0.454245 3 1 0 -0.706107 2.207745 1.342040 4 6 0 -0.386290 1.265875 0.883396 5 6 0 0.337230 -1.022394 -0.460748 6 6 0 -0.422692 -1.133181 0.815906 7 6 0 -0.769724 -0.040031 1.443457 8 1 0 0.536802 -1.930059 -1.064120 9 1 0 -0.769687 -2.111662 1.135489 10 1 0 -1.406577 -0.072942 2.329501 11 6 0 1.388564 2.586833 -0.115566 12 1 0 2.198601 2.773225 -0.807593 13 1 0 1.015714 3.479255 0.359270 14 6 0 2.583629 -0.034531 -1.073946 15 1 0 3.317668 0.757635 -1.141861 16 1 0 2.894657 -0.944371 -1.568004 17 8 0 -0.622879 -0.326413 -1.455625 18 8 0 -0.757612 2.221969 -1.709175 19 16 0 -1.257902 1.104342 -0.928191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468930 0.000000 3 H 2.198598 3.488085 0.000000 4 C 1.509352 2.528936 1.095334 0.000000 5 C 2.521530 1.559969 3.843488 2.750706 0.000000 6 C 2.903636 2.554947 3.393955 2.400281 1.489832 7 C 2.546350 2.899286 2.250963 1.471761 2.411717 8 H 3.520918 2.297988 4.945286 3.854725 1.108035 9 H 3.978557 3.495098 4.324811 3.408563 2.227048 10 H 3.495124 3.969362 2.582106 2.219151 3.424589 11 C 1.347530 2.507042 2.579916 2.427543 3.775046 12 H 2.135730 2.804517 3.657597 3.437035 4.241665 13 H 2.142407 3.496107 2.355258 2.671962 4.625756 14 C 2.479400 1.327660 4.656947 3.787172 2.529465 15 H 2.777797 2.124125 4.946044 4.251974 3.537715 16 H 3.474851 2.125837 5.600866 4.653941 2.787927 17 O 2.798856 2.313101 3.775687 2.839432 1.547895 18 O 2.667398 3.285793 3.051684 2.788086 3.644604 19 S 2.459122 2.895763 2.583781 2.016841 2.699251 6 7 8 9 10 6 C 0.000000 7 C 1.307375 0.000000 8 H 2.256133 3.401052 0.000000 9 H 1.086261 2.094397 2.564794 0.000000 10 H 2.093587 1.091668 4.329233 2.446972 0.000000 11 C 4.241084 3.740210 4.693353 5.319684 4.567884 12 H 4.976639 4.668253 4.994823 6.037253 5.562313 13 H 4.853051 4.092509 5.613918 5.920180 4.729419 14 C 3.717061 4.193128 2.789736 4.521151 5.244680 15 H 4.625833 4.901726 3.868198 5.488685 5.921039 16 H 4.089435 4.828500 2.604796 4.700942 5.869458 17 O 2.418843 2.916891 2.017378 3.150006 3.873707 18 O 4.212510 3.880191 4.396696 5.183881 4.690275 19 S 2.957357 2.678175 3.528034 3.852248 3.467082 11 12 13 14 15 11 C 0.000000 12 H 1.081575 0.000000 13 H 1.077452 1.805345 0.000000 14 C 3.036153 2.846521 4.105991 0.000000 15 H 2.849683 2.329517 3.867765 1.082105 0.000000 16 H 4.104546 3.857880 5.178154 1.081037 1.804816 17 O 3.785322 4.241279 4.523488 3.242309 4.098965 18 O 2.697922 3.139415 3.000653 4.081568 4.367382 19 S 3.140369 3.840199 3.530878 4.009444 4.593659 16 17 18 19 16 H 0.000000 17 O 3.573172 0.000000 18 O 4.835773 2.564506 0.000000 19 S 4.674434 1.651818 1.452349 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 0.746486 0.498608 -0.854177 2 6 0 0.048667 1.445801 0.025386 3 1 0 0.501321 -1.383691 -1.963537 4 6 0 -0.044324 -0.709028 -1.295063 5 6 0 -1.309220 0.888020 0.553141 6 6 0 -2.117324 0.191141 -0.486536 7 6 0 -1.508501 -0.572625 -1.355572 8 1 0 -1.817594 1.443192 1.366210 9 1 0 -3.200860 0.241499 -0.428415 10 1 0 -2.069941 -1.174155 -2.072987 11 6 0 2.078157 0.443972 -1.052932 12 1 0 2.766998 1.139325 -0.592729 13 1 0 2.556451 -0.260840 -1.712764 14 6 0 0.557339 2.592564 0.459975 15 1 0 1.528971 2.963133 0.160706 16 1 0 0.048675 3.247805 1.153200 17 8 0 -0.700102 -0.235311 1.426687 18 8 0 1.553239 -1.341017 0.900798 19 16 0 0.134575 -1.392273 0.594069 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3107870 1.2705413 1.0194478 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 355.7167684047 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: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\exo\product\minimum 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997750 -0.059708 -0.019453 -0.023491 Ang= -7.69 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) = -0.203640063245E-02 A.U. after 17 cycles NFock= 16 Conv=0.37D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004836198 0.017442113 0.014557341 2 6 -0.011512942 -0.022211948 0.006788589 3 1 -0.000450987 -0.006446837 0.005578532 4 6 -0.000293013 -0.012966468 -0.034295125 5 6 -0.005927955 0.039304199 -0.029643265 6 6 0.015284541 -0.049946767 -0.030326552 7 6 -0.012204247 0.053765004 0.030003661 8 1 0.004836472 0.001695230 0.009193066 9 1 0.004355068 -0.004106175 -0.001295376 10 1 0.001455465 0.004682424 0.002296649 11 6 0.012760032 -0.009364759 0.004355474 12 1 0.000452896 0.000567298 0.000841741 13 1 -0.002078256 0.001001113 -0.002177349 14 6 0.007090457 -0.004190859 -0.002065752 15 1 0.000322675 -0.000043350 0.000038519 16 1 0.000472467 -0.000099321 0.000315700 17 8 0.008578403 -0.020258046 0.023694777 18 8 -0.000942660 0.005263392 -0.001212047 19 16 -0.017362219 0.005913758 0.003351416 ------------------------------------------------------------------- Cartesian Forces: Max 0.053765004 RMS 0.016020477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047818000 RMS 0.007909385 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.37328 -0.03161 0.00027 0.00301 0.01051 Eigenvalues --- 0.01467 0.01619 0.01651 0.01770 0.02181 Eigenvalues --- 0.02415 0.02711 0.03717 0.04210 0.04785 Eigenvalues --- 0.06149 0.07211 0.08362 0.08518 0.08779 Eigenvalues --- 0.09912 0.10591 0.10703 0.11233 0.12431 Eigenvalues --- 0.14882 0.15995 0.16589 0.17588 0.18456 Eigenvalues --- 0.20512 0.25494 0.26785 0.26909 0.27078 Eigenvalues --- 0.27241 0.27686 0.28101 0.28351 0.28692 Eigenvalues --- 0.29369 0.31425 0.38174 0.39453 0.45587 Eigenvalues --- 0.48111 0.53613 0.59057 0.70013 0.77252 Eigenvalues --- 0.81703 RFO step: Lambda=-3.74952674D-01 EMin=-3.73284510D-01 I= 1 Eig= -3.73D-01 Dot1= 1.48D-02 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F I= 2 Eig= -3.16D-02 Dot1= -2.26D-03 I= 2 Stepn= -3.00D-01 RXN= 6.71D-01 EDone=F Mixed 2 eigenvectors in step. Raw Step.Grad= 1.71D-02. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 2.95D-04. Quartic linear search produced a step of -0.05427. Iteration 1 RMS(Cart)= 0.14221020 RMS(Int)= 0.00716288 Iteration 2 RMS(Cart)= 0.01093706 RMS(Int)= 0.00158451 Iteration 3 RMS(Cart)= 0.00007182 RMS(Int)= 0.00158381 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00158381 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77588 0.00851 0.00204 0.06134 0.06474 2.84062 R2 2.85226 0.00084 0.00203 0.18449 0.18748 3.03975 R3 2.54646 -0.00403 -0.00104 -0.01946 -0.02051 2.52596 R4 2.94791 -0.01798 -0.00236 0.08449 0.08238 3.03030 R5 2.50891 0.00817 0.00046 -0.00393 -0.00347 2.50545 R6 2.06988 -0.00308 -0.00025 0.00254 0.00230 2.07218 R7 2.78123 -0.01191 -0.00311 0.04821 0.04562 2.82684 R8 3.81128 0.00088 -0.00898 0.16027 0.15024 3.96152 R9 2.81538 -0.01135 -0.00336 0.03343 0.02948 2.84486 R10 2.09388 -0.00552 -0.00056 0.01001 0.00945 2.10333 R11 2.92510 -0.01808 -0.00446 0.11443 0.11022 3.03532 R12 2.47058 0.04782 0.00370 -0.05138 -0.04774 2.42284 R13 2.05274 0.00193 -0.00002 -0.00049 -0.00050 2.05223 R14 2.06295 0.00087 0.00016 0.00383 0.00398 2.06694 R15 2.04388 -0.00010 -0.00028 -0.00813 -0.00841 2.03547 R16 2.03609 0.00059 -0.00012 -0.01183 -0.01196 2.02413 R17 2.04488 0.00018 0.00006 0.00389 0.00395 2.04883 R18 2.04286 0.00008 0.00002 0.00110 0.00112 2.04399 R19 3.12148 0.01287 -0.00717 0.05351 0.04514 3.16663 R20 2.74454 0.00438 -0.00202 -0.04109 -0.04311 2.70143 A1 2.02854 -0.00342 -0.00143 -0.05978 -0.06225 1.96629 A2 2.19435 -0.01058 -0.00252 -0.07413 -0.07706 2.11729 A3 2.02890 0.01403 0.00537 0.14708 0.15302 2.18192 A4 1.96657 0.00484 0.00187 0.02423 0.02560 1.99218 A5 2.17846 -0.00019 -0.00078 -0.01641 -0.01665 2.16181 A6 2.13129 -0.00478 -0.00085 -0.00706 -0.00783 2.12345 A7 1.99334 0.00295 0.00108 0.00083 -0.00191 1.99143 A8 2.04777 -0.00074 -0.00089 -0.07259 -0.07855 1.96922 A9 1.52175 0.01512 -0.00514 0.13500 0.13263 1.65438 A10 2.12655 -0.00764 -0.00012 0.00234 -0.00045 2.12610 A11 1.89526 0.00026 0.00291 -0.00589 -0.00457 1.89069 A12 1.72962 -0.00225 0.00134 0.00944 0.01454 1.74415 A13 1.98593 0.00158 0.00067 -0.05419 -0.05658 1.92935 A14 2.05836 -0.00238 0.00021 0.00641 0.00647 2.06483 A15 1.67888 0.01329 -0.00633 0.09463 0.08819 1.76707 A16 2.09160 -0.00541 0.00079 0.00746 0.00866 2.10026 A17 1.84192 -0.00657 0.00321 -0.02090 -0.01452 1.82740 A18 1.70121 0.00480 -0.00037 0.00205 -0.00009 1.70112 A19 2.07664 -0.00778 -0.00058 0.00383 0.00056 2.07719 A20 2.07376 -0.00070 0.00130 0.00013 0.00283 2.07660 A21 2.12606 0.00866 -0.00090 -0.00406 -0.00369 2.12237 A22 2.08300 -0.00502 0.00145 0.03244 0.03200 2.11500 A23 2.08013 -0.00241 -0.00018 -0.02012 -0.01965 2.06048 A24 2.11676 0.00748 -0.00146 -0.01493 -0.01572 2.10103 A25 2.14191 0.00065 0.00077 0.01033 0.01106 2.15297 A26 2.15980 0.00012 -0.00040 -0.00722 -0.00765 2.15215 A27 1.98058 -0.00070 -0.00032 -0.00250 -0.00286 1.97771 A28 2.15230 0.00008 0.00012 0.00036 0.00048 2.15278 A29 2.15696 0.00025 -0.00010 -0.00100 -0.00110 2.15586 A30 1.97390 -0.00033 -0.00003 0.00066 0.00063 1.97453 A31 2.00720 0.01078 -0.00054 0.04752 0.04724 2.05444 A32 1.76200 -0.00984 0.00468 -0.05708 -0.05416 1.70784 A33 1.84680 0.00174 -0.00881 -0.04969 -0.05543 1.79137 A34 1.94165 0.00008 0.01013 0.09860 0.10640 2.04806 D1 0.18421 -0.00074 -0.00257 -0.03458 -0.03823 0.14598 D2 -3.08121 -0.00216 0.00022 -0.02797 -0.02795 -3.10916 D3 -2.67951 -0.00314 -0.01182 -0.11489 -0.12473 -2.80424 D4 0.33825 -0.00456 -0.00903 -0.10827 -0.11446 0.22380 D5 3.12373 -0.00154 0.00136 -0.00669 -0.00781 3.11591 D6 0.46967 0.01123 0.00126 0.12687 0.12284 0.59251 D7 -1.25459 0.00599 0.00230 0.04886 0.05135 -1.20325 D8 -0.26878 -0.00311 0.00923 0.03321 0.04336 -0.22542 D9 -2.92283 0.00966 0.00913 0.16677 0.17401 -2.74882 D10 1.63609 0.00442 0.01017 0.08877 0.10252 1.73861 D11 -0.04003 -0.00078 0.00107 -0.00367 -0.00167 -0.04170 D12 -3.13306 -0.00266 -0.00058 -0.02012 -0.01977 3.13035 D13 -2.90369 -0.00072 -0.00778 -0.05490 -0.06361 -2.96731 D14 0.28645 -0.00260 -0.00943 -0.07135 -0.08171 0.20474 D15 -0.75087 -0.01029 0.00229 -0.06664 -0.06154 -0.81241 D16 2.94708 0.00202 -0.00100 0.00019 0.00112 2.94819 D17 1.16920 -0.01050 0.00288 -0.05703 -0.05233 1.11688 D18 2.51073 -0.00925 -0.00042 -0.07221 -0.07077 2.43996 D19 -0.07451 0.00305 -0.00371 -0.00537 -0.00812 -0.08263 D20 -1.85239 -0.00946 0.00017 -0.06259 -0.06156 -1.91395 D21 0.05651 0.00059 -0.00141 -0.00483 -0.00666 0.04985 D22 -3.07692 0.00001 -0.00168 -0.00676 -0.00886 -3.08578 D23 3.06315 -0.00028 0.00174 0.00436 0.00652 3.06967 D24 -0.07028 -0.00086 0.00147 0.00243 0.00432 -0.06596 D25 -0.59201 -0.00835 -0.00032 -0.15020 -0.15008 -0.74209 D26 2.63562 -0.00947 0.00179 -0.11545 -0.11266 2.52296 D27 3.07659 0.00213 -0.00076 -0.00300 -0.00503 3.07156 D28 0.02103 0.00100 0.00135 0.03175 0.03239 0.05342 D29 1.00567 0.00757 -0.00561 -0.00415 -0.01052 0.99515 D30 -2.04989 0.00645 -0.00350 0.03060 0.02690 -2.02299 D31 1.11280 -0.00871 0.00184 -0.03135 -0.03039 1.08241 D32 -0.91191 -0.00539 -0.00751 -0.09865 -0.10717 -1.01908 D33 3.11337 -0.00030 0.00132 0.01585 0.01718 3.13054 D34 1.08866 0.00302 -0.00804 -0.05145 -0.05960 1.02906 D35 -0.93334 -0.01025 0.00352 0.02103 0.02259 -0.91076 D36 -2.95805 -0.00693 -0.00583 -0.04627 -0.05419 -3.01224 D37 0.69115 0.00765 -0.00147 0.07301 0.07178 0.76292 D38 -2.57254 0.00985 -0.00298 0.07187 0.06887 -2.50367 D39 -3.01835 -0.00380 0.00170 0.00387 0.00628 -3.01207 D40 0.00115 -0.00160 0.00019 0.00274 0.00338 0.00452 D41 -1.12704 -0.00499 0.00399 -0.00452 0.00013 -1.12690 D42 1.89247 -0.00278 0.00248 -0.00566 -0.00277 1.88969 D43 -1.10392 0.00385 -0.00178 0.01490 0.01593 -1.08799 D44 0.93501 0.00869 -0.00275 -0.01392 -0.01646 0.91854 D45 3.09697 0.00254 -0.00085 -0.01209 -0.01200 3.08496 D46 -0.01408 0.00114 0.00058 0.03701 0.03811 0.02402 D47 3.03961 0.00178 -0.00148 0.00131 -0.00030 3.03931 D48 -3.02977 -0.00040 0.00194 0.03786 0.04061 -2.98916 D49 0.02392 0.00023 -0.00012 0.00216 0.00220 0.02613 D50 0.01233 0.00087 0.00054 0.00461 0.00641 0.01874 D51 1.96546 -0.00202 -0.00272 -0.04409 -0.05023 1.91523 Item Value Threshold Converged? Maximum Force 0.047818 0.000450 NO RMS Force 0.007909 0.000300 NO Maximum Displacement 0.789432 0.001800 NO RMS Displacement 0.142036 0.001200 NO Predicted change in Energy=-7.025563D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.949384 1.427599 0.145741 2 6 0 1.430641 0.139377 -0.461263 3 1 0 -0.870656 2.211705 1.287247 4 6 0 -0.507207 1.291450 0.814537 5 6 0 0.323453 -1.019846 -0.503160 6 6 0 -0.379247 -1.127435 0.823854 7 6 0 -0.742514 -0.054259 1.423975 8 1 0 0.538443 -1.933650 -1.101149 9 1 0 -0.667947 -2.108862 1.188326 10 1 0 -1.337727 -0.107168 2.340090 11 6 0 1.585360 2.581625 -0.078909 12 1 0 2.485784 2.657264 -0.665177 13 1 0 1.264936 3.518879 0.328752 14 6 0 2.614931 -0.008107 -1.038774 15 1 0 3.358556 0.779628 -1.083198 16 1 0 2.936078 -0.923135 -1.517854 17 8 0 -0.767166 -0.375797 -1.490933 18 8 0 -1.175361 2.238545 -1.716505 19 16 0 -1.513981 1.044272 -1.007543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503189 0.000000 3 H 2.287008 3.556374 0.000000 4 C 1.608565 2.590404 1.096549 0.000000 5 C 2.608227 1.603565 3.882574 2.787187 0.000000 6 C 2.958597 2.555785 3.406769 2.422285 1.505434 7 C 2.586948 2.883439 2.273699 1.495900 2.404682 8 H 3.608545 2.345828 4.987380 3.894163 1.113035 9 H 4.026077 3.489956 4.326451 3.424570 2.242756 10 H 3.521584 3.946166 2.589171 2.230070 3.417100 11 C 1.336679 2.476834 2.834650 2.615652 3.839661 12 H 2.128424 2.737638 3.908474 3.607352 4.268848 13 H 2.122857 3.474567 2.681076 2.887545 4.709406 14 C 2.497674 1.325826 4.742074 3.856340 2.561518 15 H 2.781055 2.124519 5.055303 4.336759 3.575808 16 H 3.498635 2.124066 5.673362 4.711756 2.804419 17 O 2.979510 2.481125 3.797916 2.857006 1.606221 18 O 2.939410 3.573987 3.019287 2.783808 3.786259 19 S 2.746847 3.128586 2.653833 2.096345 2.809119 6 7 8 9 10 6 C 0.000000 7 C 1.282113 0.000000 8 H 2.279863 3.398413 0.000000 9 H 1.085996 2.069417 2.593795 0.000000 10 H 2.063638 1.093776 4.324139 2.404568 0.000000 11 C 4.293226 3.824335 4.746442 5.355740 4.650334 12 H 4.974893 4.705190 5.005866 6.008115 5.594010 13 H 4.953454 4.242250 5.683527 6.012186 4.895667 14 C 3.699647 4.164097 2.832562 4.488924 5.200966 15 H 4.609220 4.878530 3.913469 5.451232 5.878808 16 H 4.064076 4.789712 2.635040 4.660296 5.815062 17 O 2.464484 2.932692 2.069651 3.192459 3.882582 18 O 4.291508 3.912405 4.552251 5.253138 4.688784 19 S 3.059076 2.777447 3.617903 3.934447 3.544507 11 12 13 14 15 11 C 0.000000 12 H 1.077123 0.000000 13 H 1.071123 1.794643 0.000000 14 C 2.947553 2.694524 4.016497 0.000000 15 H 2.720296 2.112342 3.725633 1.084195 0.000000 16 H 4.022231 3.707975 5.092559 1.081632 1.807433 17 O 4.034171 4.523606 4.754913 3.431942 4.303817 18 O 3.228158 3.832049 3.431819 4.457923 4.804781 19 S 3.582140 4.326323 3.953700 4.261032 4.880305 16 17 18 19 16 H 0.000000 17 O 3.743571 0.000000 18 O 5.190338 2.655614 0.000000 19 S 4.892252 1.675707 1.429537 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 0.851989 -0.758502 -0.733239 2 6 0 1.485178 0.194298 0.241861 3 1 0 -0.985532 -0.854006 -2.091474 4 6 0 -0.516507 -0.188151 -1.357258 5 6 0 0.571592 1.459811 0.609637 6 6 0 -0.013424 2.069042 -0.636527 7 6 0 -0.497351 1.296641 -1.538206 8 1 0 0.884749 2.107920 1.458598 9 1 0 -0.120308 3.148214 -0.694404 10 1 0 -1.013042 1.715722 -2.406986 11 6 0 1.283803 -2.017724 -0.854091 12 1 0 2.119279 -2.412982 -0.300968 13 1 0 0.850085 -2.725925 -1.530586 14 6 0 2.635705 -0.036390 0.859019 15 1 0 3.242914 -0.916259 0.678447 16 1 0 3.061794 0.629823 1.596946 17 8 0 -0.670899 0.748231 1.337522 18 8 0 -1.495337 -1.708983 0.759001 19 16 0 -1.594747 -0.320040 0.435692 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2945582 1.1274700 0.9242931 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 348.9856637725 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: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\exo\product\minimum 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.761666 -0.038956 0.087701 0.640825 Ang= -80.78 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) = 0.120209177172E-01 A.U. after 16 cycles NFock= 15 Conv=0.60D-08 -V/T= 1.0004 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 -0.046693115 -0.022112430 0.007988376 2 6 -0.043342401 -0.018312497 0.004899827 3 1 0.003887358 -0.009935535 -0.000694965 4 6 0.037114926 -0.017247082 -0.050998682 5 6 -0.011177000 0.057833859 -0.023153988 6 6 0.031649878 -0.077150252 -0.061398143 7 6 -0.028534599 0.102320194 0.037483044 8 1 0.002302826 0.009241976 0.009697806 9 1 0.005547908 -0.005892282 -0.002185954 10 1 0.001170761 0.006736453 0.003196779 11 6 -0.007217833 -0.006469267 0.011435873 12 1 0.001974683 0.000266759 -0.000336106 13 1 -0.002636538 0.004638933 0.000064315 14 6 0.005094895 -0.006340401 -0.001919088 15 1 0.000227272 -0.001101521 0.000553270 16 1 0.000401881 0.000297940 0.000016658 17 8 0.026562996 -0.009820729 0.038668368 18 8 0.004620308 0.015162904 -0.011328094 19 16 0.019045795 -0.022117023 0.038010702 ------------------------------------------------------------------- Cartesian Forces: Max 0.102320194 RMS 0.027271752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.082648938 RMS 0.014540614 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 ITU= 0 0 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.77520. Iteration 1 RMS(Cart)= 0.10902945 RMS(Int)= 0.00420350 Iteration 2 RMS(Cart)= 0.00655491 RMS(Int)= 0.00027499 Iteration 3 RMS(Cart)= 0.00002125 RMS(Int)= 0.00027450 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027450 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84062 -0.00844 -0.05019 0.00000 -0.05042 2.79020 R2 3.03975 -0.06073 -0.14534 0.00000 -0.14554 2.89421 R3 2.52596 -0.00698 0.01590 0.00000 0.01590 2.54185 R4 3.03030 -0.04929 -0.06386 0.00000 -0.06388 2.96642 R5 2.50545 0.00650 0.00269 0.00000 0.00269 2.50813 R6 2.07218 -0.00993 -0.00178 0.00000 -0.00178 2.07040 R7 2.82684 -0.03481 -0.03536 0.00000 -0.03545 2.79139 R8 3.96152 -0.03617 -0.11647 0.00000 -0.11628 3.84523 R9 2.84486 -0.02702 -0.02285 0.00000 -0.02273 2.82212 R10 2.10333 -0.01235 -0.00733 0.00000 -0.00733 2.09601 R11 3.03532 -0.04968 -0.08544 0.00000 -0.08550 2.94981 R12 2.42284 0.08265 0.03701 0.00000 0.03704 2.45988 R13 2.05223 0.00312 0.00039 0.00000 0.00039 2.05262 R14 2.06694 0.00171 -0.00309 0.00000 -0.00309 2.06385 R15 2.03547 0.00185 0.00652 0.00000 0.00652 2.04199 R16 2.02413 0.00487 0.00927 0.00000 0.00927 2.03340 R17 2.04883 -0.00067 -0.00306 0.00000 -0.00306 2.04577 R18 2.04399 -0.00014 -0.00087 0.00000 -0.00087 2.04312 R19 3.16663 -0.01037 -0.03500 0.00000 -0.03482 3.13181 R20 2.70143 0.01938 0.03342 0.00000 0.03342 2.73485 A1 1.96629 0.01117 0.04825 0.00000 0.04845 2.01474 A2 2.11729 0.00611 0.05974 0.00000 0.05989 2.17718 A3 2.18192 -0.01740 -0.11862 0.00000 -0.11871 2.06321 A4 1.99218 0.00214 -0.01985 0.00000 -0.01974 1.97243 A5 2.16181 0.00581 0.01291 0.00000 0.01281 2.17462 A6 2.12345 -0.00807 0.00607 0.00000 0.00606 2.12951 A7 1.99143 0.00211 0.00148 0.00000 0.00215 1.99358 A8 1.96922 0.00594 0.06089 0.00000 0.06180 2.03102 A9 1.65438 -0.00519 -0.10281 0.00000 -0.10335 1.55103 A10 2.12610 -0.00996 0.00035 0.00000 0.00083 2.12694 A11 1.89069 0.00417 0.00354 0.00000 0.00379 1.89448 A12 1.74415 0.00458 -0.01127 0.00000 -0.01191 1.73225 A13 1.92935 0.00451 0.04386 0.00000 0.04438 1.97373 A14 2.06483 -0.00018 -0.00502 0.00000 -0.00497 2.05985 A15 1.76707 -0.00276 -0.06837 0.00000 -0.06836 1.69871 A16 2.10026 -0.00692 -0.00671 0.00000 -0.00676 2.09350 A17 1.82740 0.00330 0.01125 0.00000 0.01072 1.83813 A18 1.70112 0.00331 0.00007 0.00000 0.00037 1.70149 A19 2.07719 -0.01342 -0.00043 0.00000 0.00006 2.07726 A20 2.07660 -0.00007 -0.00220 0.00000 -0.00245 2.07414 A21 2.12237 0.01371 0.00286 0.00000 0.00263 2.12500 A22 2.11500 -0.01383 -0.02480 0.00000 -0.02447 2.09052 A23 2.06048 0.00020 0.01523 0.00000 0.01512 2.07560 A24 2.10103 0.01385 0.01219 0.00000 0.01208 2.11311 A25 2.15297 0.00030 -0.00858 0.00000 -0.00857 2.14440 A26 2.15215 -0.00006 0.00593 0.00000 0.00594 2.15809 A27 1.97771 -0.00021 0.00222 0.00000 0.00223 1.97994 A28 2.15278 0.00042 -0.00037 0.00000 -0.00037 2.15241 A29 2.15586 0.00028 0.00085 0.00000 0.00085 2.15671 A30 1.97453 -0.00069 -0.00049 0.00000 -0.00049 1.97404 A31 2.05444 0.00646 -0.03662 0.00000 -0.03669 2.01776 A32 1.70784 0.00032 0.04198 0.00000 0.04231 1.75015 A33 1.79137 0.00225 0.04297 0.00000 0.04250 1.83387 A34 2.04806 -0.00699 -0.08248 0.00000 -0.08218 1.96588 D1 0.14598 0.00114 0.02963 0.00000 0.02985 0.17583 D2 -3.10916 -0.00056 0.02167 0.00000 0.02174 -3.08742 D3 -2.80424 0.00379 0.09669 0.00000 0.09629 -2.70796 D4 0.22380 0.00209 0.08873 0.00000 0.08818 0.31198 D5 3.11591 0.00205 0.00606 0.00000 0.00651 3.12242 D6 0.59251 0.00844 -0.09522 0.00000 -0.09434 0.49817 D7 -1.20325 0.00466 -0.03980 0.00000 -0.03986 -1.24311 D8 -0.22542 0.00250 -0.03361 0.00000 -0.03380 -0.25922 D9 -2.74882 0.00889 -0.13490 0.00000 -0.13465 -2.88347 D10 1.73861 0.00511 -0.07948 0.00000 -0.08017 1.65844 D11 -0.04170 -0.00030 0.00130 0.00000 0.00112 -0.04058 D12 3.13035 -0.00149 0.01533 0.00000 0.01515 -3.13769 D13 -2.96731 -0.00100 0.04931 0.00000 0.04949 -2.91782 D14 0.20474 -0.00219 0.06334 0.00000 0.06352 0.26826 D15 -0.81241 -0.00669 0.04770 0.00000 0.04723 -0.76518 D16 2.94819 -0.00051 -0.00086 0.00000 -0.00120 2.94700 D17 1.11688 -0.00270 0.04056 0.00000 0.04028 1.15716 D18 2.43996 -0.00601 0.05486 0.00000 0.05454 2.49450 D19 -0.08263 0.00017 0.00629 0.00000 0.00612 -0.07651 D20 -1.91395 -0.00203 0.04772 0.00000 0.04760 -1.86635 D21 0.04985 0.00134 0.00516 0.00000 0.00522 0.05508 D22 -3.08578 0.00049 0.00687 0.00000 0.00693 -3.07885 D23 3.06967 0.00023 -0.00505 0.00000 -0.00511 3.06455 D24 -0.06596 -0.00062 -0.00335 0.00000 -0.00341 -0.06937 D25 -0.74209 0.00193 0.11634 0.00000 0.11632 -0.62577 D26 2.52296 -0.00112 0.08733 0.00000 0.08719 2.61015 D27 3.07156 0.00340 0.00390 0.00000 0.00411 3.07567 D28 0.05342 0.00036 -0.02511 0.00000 -0.02502 0.02840 D29 0.99515 -0.00028 0.00816 0.00000 0.00830 1.00345 D30 -2.02299 -0.00333 -0.02085 0.00000 -0.02082 -2.04381 D31 1.08241 -0.00635 0.02356 0.00000 0.02369 1.10610 D32 -1.01908 0.00033 0.08307 0.00000 0.08322 -0.93586 D33 3.13054 -0.00510 -0.01331 0.00000 -0.01334 3.11721 D34 1.02906 0.00158 0.04620 0.00000 0.04620 1.07525 D35 -0.91076 -0.01205 -0.01751 0.00000 -0.01720 -0.92796 D36 -3.01224 -0.00537 0.04201 0.00000 0.04233 -2.96992 D37 0.76292 -0.00079 -0.05564 0.00000 -0.05571 0.70721 D38 -2.50367 0.00219 -0.05339 0.00000 -0.05340 -2.55707 D39 -3.01207 -0.00425 -0.00487 0.00000 -0.00502 -3.01709 D40 0.00452 -0.00127 -0.00262 0.00000 -0.00270 0.00182 D41 -1.12690 -0.00103 -0.00010 0.00000 -0.00025 -1.12715 D42 1.88969 0.00195 0.00215 0.00000 0.00206 1.89176 D43 -1.08799 0.00690 -0.01235 0.00000 -0.01284 -1.10083 D44 0.91854 0.01188 0.01276 0.00000 0.01274 0.93129 D45 3.08496 0.00681 0.00931 0.00000 0.00917 3.09413 D46 0.02402 -0.00081 -0.02954 0.00000 -0.02965 -0.00562 D47 3.03931 0.00129 0.00023 0.00000 0.00026 3.03957 D48 -2.98916 -0.00278 -0.03148 0.00000 -0.03165 -3.02081 D49 0.02613 -0.00068 -0.00171 0.00000 -0.00174 0.02438 D50 0.01874 -0.00034 -0.00497 0.00000 -0.00518 0.01356 D51 1.91523 0.00024 0.03894 0.00000 0.03949 1.95472 Item Value Threshold Converged? Maximum Force 0.082649 0.000450 NO RMS Force 0.014541 0.000300 NO Maximum Displacement 0.612999 0.001800 NO RMS Displacement 0.110161 0.001200 NO Predicted change in Energy=-1.491838D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.937748 1.365206 0.155234 2 6 0 1.420454 0.110606 -0.455550 3 1 0 -0.743828 2.208571 1.331659 4 6 0 -0.413712 1.271580 0.869679 5 6 0 0.334219 -1.022549 -0.469881 6 6 0 -0.413451 -1.133343 0.818129 7 6 0 -0.764415 -0.045052 1.440148 8 1 0 0.537370 -1.931517 -1.072161 9 1 0 -0.747596 -2.113022 1.147384 10 1 0 -1.392401 -0.083583 2.332853 11 6 0 1.433692 2.587144 -0.109673 12 1 0 2.266949 2.749502 -0.778225 13 1 0 1.070419 3.490304 0.348774 14 6 0 2.590820 -0.028922 -1.065764 15 1 0 3.326910 0.762408 -1.128498 16 1 0 2.904398 -0.939911 -1.556374 17 8 0 -0.655479 -0.337120 -1.463524 18 8 0 -0.850976 2.229598 -1.710534 19 16 0 -1.315358 1.092187 -0.945619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476510 0.000000 3 H 2.218769 3.504238 0.000000 4 C 1.531549 2.543276 1.095607 0.000000 5 C 2.540942 1.569762 3.853293 2.759864 0.000000 6 C 2.916832 2.555948 3.397242 2.405475 1.493404 7 C 2.556793 2.896817 2.256327 1.477141 2.410542 8 H 3.540505 2.308746 4.955819 3.864599 1.109159 9 H 3.990340 3.494905 4.325522 3.412349 2.230472 10 H 3.502943 3.965483 2.583991 2.221526 3.423185 11 C 1.345091 2.500609 2.638626 2.470373 3.790577 12 H 2.134104 2.790062 3.716045 3.476462 4.249575 13 H 2.138014 3.491679 2.429072 2.719692 4.645216 14 C 2.483360 1.327248 4.676953 3.803217 2.536655 15 H 2.778386 2.124213 4.971385 4.271326 3.546273 16 H 3.480069 2.125439 5.618116 4.667577 2.791615 17 O 2.838425 2.350737 3.781718 2.844327 1.560974 18 O 2.725398 3.350299 3.044152 2.786843 3.677005 19 S 2.522479 2.947599 2.599799 2.034810 2.723884 6 7 8 9 10 6 C 0.000000 7 C 1.301714 0.000000 8 H 2.261490 3.400749 0.000000 9 H 1.086202 2.088659 2.571082 0.000000 10 H 2.086799 1.092142 4.328163 2.437157 0.000000 11 C 4.256145 3.763253 4.706174 5.331958 4.591897 12 H 4.980901 4.681867 4.998978 6.036522 5.576381 13 H 4.878552 4.129946 5.630216 5.944764 4.772287 14 C 3.714087 4.187775 2.799386 4.515143 5.236376 15 H 4.623152 4.897844 3.878394 5.481728 5.913422 16 H 4.084581 4.820800 2.611621 4.692927 5.858487 17 O 2.428680 2.920356 2.029324 3.158980 3.875540 18 O 4.230240 3.886943 4.432821 5.199686 4.689662 19 S 2.979467 2.699766 3.548437 3.869933 3.483784 11 12 13 14 15 11 C 0.000000 12 H 1.080574 0.000000 13 H 1.076029 1.802942 0.000000 14 C 3.016100 2.811977 4.086257 0.000000 15 H 2.819919 2.279199 3.836079 1.082575 0.000000 16 H 4.086079 3.824085 5.159445 1.081170 1.805404 17 O 3.840425 4.305514 4.572999 3.285065 4.144952 18 O 2.812526 3.295597 3.085756 4.166845 4.466111 19 S 3.238978 3.950651 3.621926 4.065655 4.657559 16 17 18 19 16 H 0.000000 17 O 3.611745 0.000000 18 O 4.916542 2.585976 0.000000 19 S 4.723218 1.657282 1.447221 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 0.740575 -0.604805 -0.827331 2 6 0 1.420957 0.336174 0.084656 3 1 0 -1.119179 -0.865547 -2.008968 4 6 0 -0.640648 -0.161850 -1.318915 5 6 0 0.487615 1.499546 0.574135 6 6 0 -0.339050 2.087587 -0.521807 7 6 0 -0.869426 1.294771 -1.407586 8 1 0 0.848055 2.143391 1.402253 9 1 0 -0.574239 3.147533 -0.489635 10 1 0 -1.555711 1.676420 -2.166619 11 6 0 1.100841 -1.887240 -1.013980 12 1 0 1.957350 -2.332354 -0.528279 13 1 0 0.593968 -2.557136 -1.686407 14 6 0 2.643707 0.163179 0.571014 15 1 0 3.278957 -0.670596 0.300375 16 1 0 3.104903 0.834684 1.281864 17 8 0 -0.498460 0.625174 1.410659 18 8 0 -0.989845 -1.854806 0.867053 19 16 0 -1.368443 -0.493970 0.552038 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2981192 1.2431648 0.9980069 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 354.1200743165 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 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\exo\product\minimum 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.795053 -0.013180 0.021994 0.605997 Ang= -74.68 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996348 -0.018112 -0.068109 -0.048211 Ang= -9.80 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) = -0.353502700631E-02 A.U. after 13 cycles NFock= 12 Conv=0.52D-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 -0.016882855 0.008960871 0.013308927 2 6 -0.019870353 -0.021333405 0.006436159 3 1 0.000689961 -0.007340897 0.003949483 4 6 0.009589649 -0.013865729 -0.040668948 5 6 -0.007294050 0.044552567 -0.028615155 6 6 0.019020519 -0.055545892 -0.037284172 7 6 -0.015165371 0.064662510 0.031373408 8 1 0.004279758 0.003497468 0.009316069 9 1 0.004607693 -0.004502456 -0.001505215 10 1 0.001403674 0.005139300 0.002492545 11 6 0.007619512 -0.009874363 0.006635921 12 1 0.000707838 0.000523311 0.000573572 13 1 -0.002325389 0.001695532 -0.001664709 14 6 0.006598257 -0.004581979 -0.001988229 15 1 0.000317199 -0.000300831 0.000168333 16 1 0.000451919 -0.000021094 0.000242280 17 8 0.013512948 -0.017969952 0.027957605 18 8 0.000628192 0.006728033 -0.003304136 19 16 -0.007889099 -0.000422995 0.012576263 ------------------------------------------------------------------- Cartesian Forces: Max 0.064662510 RMS 0.018050812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055203552 RMS 0.008567263 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 6 ITU= 0 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.03570 0.00026 0.00298 0.01051 0.01464 Eigenvalues --- 0.01618 0.01649 0.01769 0.02180 0.02406 Eigenvalues --- 0.02703 0.03715 0.04189 0.04581 0.04789 Eigenvalues --- 0.07029 0.08304 0.08506 0.08765 0.09896 Eigenvalues --- 0.10593 0.10679 0.10992 0.11942 0.14221 Eigenvalues --- 0.15981 0.16565 0.17133 0.17697 0.18518 Eigenvalues --- 0.23099 0.25679 0.26870 0.26929 0.27077 Eigenvalues --- 0.27366 0.27828 0.28101 0.28340 0.28971 Eigenvalues --- 0.31342 0.33252 0.39322 0.42974 0.45612 Eigenvalues --- 0.50955 0.53834 0.59142 0.72056 0.77392 Eigenvalues --- 0.81760 RFO step: Lambda=-3.63165068D-02 EMin=-3.57007878D-02 I= 1 Eig= -3.57D-02 Dot1= -1.82D-03 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.82D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 4.78D-03. Quartic linear search produced a step of -0.00437. Iteration 1 RMS(Cart)= 0.08027023 RMS(Int)= 0.00559087 Iteration 2 RMS(Cart)= 0.00791660 RMS(Int)= 0.00305297 Iteration 3 RMS(Cart)= 0.00004526 RMS(Int)= 0.00305290 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00305290 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79020 0.00413 -0.00006 -0.02835 -0.03065 2.75955 R2 2.89421 -0.01619 -0.00018 0.05024 0.04875 2.94295 R3 2.54185 -0.00583 0.00002 0.00362 0.00365 2.54550 R4 2.96642 -0.02632 -0.00008 -0.01610 -0.01661 2.94980 R5 2.50813 0.00774 0.00000 0.00326 0.00327 2.51140 R6 2.07040 -0.00482 0.00000 -0.00776 -0.00776 2.06264 R7 2.79139 -0.01739 -0.00004 0.00505 0.00635 2.79774 R8 3.84523 -0.00957 -0.00015 -0.12506 -0.12689 3.71834 R9 2.82212 -0.01512 -0.00003 -0.01311 -0.01222 2.80991 R10 2.09601 -0.00714 -0.00001 -0.00353 -0.00354 2.09246 R11 2.94981 -0.02654 -0.00011 -0.02250 -0.02096 2.92885 R12 2.45988 0.05520 0.00005 -0.01783 -0.01543 2.44445 R13 2.05262 0.00219 0.00000 0.00312 0.00312 2.05574 R14 2.06385 0.00105 0.00000 0.00590 0.00589 2.06974 R15 2.04199 0.00027 0.00001 0.00641 0.00642 2.04841 R16 2.03340 0.00150 0.00001 0.00811 0.00812 2.04152 R17 2.04577 -0.00001 0.00000 -0.00311 -0.00312 2.04265 R18 2.04312 0.00004 0.00000 -0.00147 -0.00147 2.04165 R19 3.13181 0.00687 -0.00005 0.00384 0.00400 3.13581 R20 2.73485 0.00724 0.00004 0.03625 0.03630 2.77115 A1 2.01474 0.00066 0.00006 0.04159 0.03606 2.05080 A2 2.17718 -0.00652 0.00008 -0.00535 -0.00351 2.17367 A3 2.06321 0.00591 -0.00015 -0.05424 -0.05347 2.00974 A4 1.97243 0.00401 -0.00003 -0.01510 -0.01818 1.95426 A5 2.17462 0.00128 0.00002 0.00445 0.00585 2.18047 A6 2.12951 -0.00540 0.00001 0.00719 0.00863 2.13814 A7 1.99358 0.00255 0.00000 0.04984 0.04481 2.03839 A8 2.03102 0.00087 0.00007 -0.16480 -0.16640 1.86462 A9 1.55103 0.00960 -0.00013 -0.01090 0.00001 1.55104 A10 2.12694 -0.00812 0.00000 0.02751 0.02055 2.14748 A11 1.89448 0.00110 0.00000 -0.01201 -0.01562 1.87886 A12 1.73225 -0.00001 -0.00001 0.15551 0.15259 1.88484 A13 1.97373 0.00207 0.00005 -0.08456 -0.08916 1.88457 A14 2.05985 -0.00173 -0.00001 0.01532 0.01434 2.07419 A15 1.69871 0.00880 -0.00009 -0.01766 -0.00948 1.68923 A16 2.09350 -0.00570 -0.00001 0.02137 0.02231 2.11580 A17 1.83813 -0.00361 0.00002 0.09947 0.09599 1.93411 A18 1.70149 0.00436 0.00000 0.00036 -0.00249 1.69901 A19 2.07726 -0.00930 0.00000 -0.00276 -0.00902 2.06823 A20 2.07414 -0.00044 0.00000 0.00428 0.00738 2.08152 A21 2.12500 0.00991 0.00000 -0.00256 0.00047 2.12547 A22 2.09052 -0.00720 -0.00003 0.03266 0.02543 2.11595 A23 2.07560 -0.00172 0.00002 -0.02583 -0.02380 2.05181 A24 2.11311 0.00901 0.00002 -0.01403 -0.01219 2.10092 A25 2.14440 0.00065 -0.00001 -0.00553 -0.00561 2.13879 A26 2.15809 -0.00007 0.00001 0.00444 0.00437 2.16246 A27 1.97994 -0.00051 0.00000 0.00025 0.00017 1.98011 A28 2.15241 0.00018 0.00000 0.00422 0.00422 2.15663 A29 2.15671 0.00024 0.00000 -0.00189 -0.00189 2.15482 A30 1.97404 -0.00041 0.00000 -0.00231 -0.00232 1.97173 A31 2.01776 0.00954 -0.00005 0.03685 0.03518 2.05294 A32 1.75015 -0.00719 0.00005 -0.00147 -0.00739 1.74276 A33 1.83387 0.00180 0.00006 -0.00505 -0.00348 1.83038 A34 1.96588 -0.00173 -0.00011 0.04891 0.05122 2.01710 D1 0.17583 -0.00017 0.00004 -0.01671 -0.01972 0.15611 D2 -3.08742 -0.00156 0.00003 -0.04799 -0.04928 -3.13669 D3 -2.70796 -0.00140 0.00012 0.07179 0.07049 -2.63746 D4 0.31198 -0.00279 0.00011 0.04051 0.04093 0.35291 D5 3.12242 -0.00083 0.00001 0.00565 0.00564 3.12807 D6 0.49817 0.01011 -0.00012 0.15196 0.14674 0.64490 D7 -1.24311 0.00527 -0.00005 -0.00571 -0.00516 -1.24827 D8 -0.25922 -0.00157 -0.00004 -0.07029 -0.06985 -0.32906 D9 -2.88347 0.00937 -0.00017 0.07602 0.07125 -2.81223 D10 1.65844 0.00454 -0.00010 -0.08165 -0.08065 1.57779 D11 -0.04058 -0.00047 0.00000 -0.02771 -0.02705 -0.06763 D12 -3.13769 -0.00227 0.00002 -0.00301 -0.00234 -3.14002 D13 -2.91782 -0.00096 0.00006 0.04991 0.04932 -2.86850 D14 0.26826 -0.00276 0.00008 0.07461 0.07403 0.34229 D15 -0.76518 -0.00913 0.00006 -0.11029 -0.10739 -0.87257 D16 2.94700 0.00151 0.00000 -0.03782 -0.03601 2.91098 D17 1.15716 -0.00817 0.00005 -0.03195 -0.03113 1.12603 D18 2.49450 -0.00829 0.00007 -0.07977 -0.07850 2.41600 D19 -0.07651 0.00235 0.00001 -0.00730 -0.00713 -0.08364 D20 -1.86635 -0.00733 0.00006 -0.00142 -0.00224 -1.86859 D21 0.05508 0.00073 0.00001 0.02482 0.02425 0.07933 D22 -3.07885 0.00008 0.00001 0.02157 0.02100 -3.05785 D23 3.06455 -0.00010 -0.00001 -0.01063 -0.01005 3.05450 D24 -0.06937 -0.00076 0.00000 -0.01388 -0.01330 -0.08267 D25 -0.62577 -0.00574 0.00015 -0.19728 -0.18996 -0.81572 D26 2.61015 -0.00725 0.00011 -0.11064 -0.10272 2.50743 D27 3.07567 0.00243 0.00000 -0.03948 -0.04015 3.03552 D28 0.02840 0.00092 -0.00003 0.04716 0.04709 0.07549 D29 1.00345 0.00529 0.00001 -0.16258 -0.17173 0.83172 D30 -2.04381 0.00378 -0.00003 -0.07594 -0.08449 -2.12831 D31 1.10610 -0.00790 0.00003 -0.02240 -0.02045 1.08565 D32 -0.93586 -0.00379 0.00010 -0.07343 -0.07221 -1.00806 D33 3.11721 -0.00156 -0.00002 0.02504 0.02492 -3.14106 D34 1.07525 0.00255 0.00006 -0.02599 -0.02684 1.04842 D35 -0.92796 -0.01043 -0.00002 0.13752 0.14006 -0.78790 D36 -2.96992 -0.00632 0.00005 0.08649 0.08830 -2.88161 D37 0.70721 0.00548 -0.00007 0.09170 0.09194 0.79915 D38 -2.55707 0.00780 -0.00007 0.08214 0.08185 -2.47522 D39 -3.01709 -0.00389 -0.00001 0.01454 0.01435 -3.00274 D40 0.00182 -0.00156 0.00000 0.00498 0.00426 0.00608 D41 -1.12715 -0.00368 0.00000 0.09459 0.09634 -1.03081 D42 1.89176 -0.00136 0.00000 0.08503 0.08625 1.97801 D43 -1.10083 0.00486 -0.00001 0.00849 0.00688 -1.09395 D44 0.93129 0.00933 0.00002 -0.06102 -0.06705 0.86424 D45 3.09413 0.00370 0.00001 -0.00345 -0.00527 3.08887 D46 -0.00562 0.00068 -0.00004 0.08607 0.08640 0.08077 D47 3.03957 0.00161 0.00000 -0.00305 -0.00383 3.03574 D48 -3.02081 -0.00090 -0.00004 0.09542 0.09627 -2.92454 D49 0.02438 0.00002 0.00000 0.00630 0.00604 0.03043 D50 0.01356 0.00054 -0.00001 -0.02202 -0.02248 -0.00892 D51 1.95472 -0.00174 0.00005 -0.01111 -0.01176 1.94296 Item Value Threshold Converged? Maximum Force 0.055204 0.000450 NO RMS Force 0.008567 0.000300 NO Maximum Displacement 0.326272 0.001800 NO RMS Displacement 0.080320 0.001200 NO Predicted change in Energy=-8.153744D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.903925 1.313306 0.163527 2 6 0 1.397963 0.076902 -0.436213 3 1 0 -0.866285 2.210719 1.263561 4 6 0 -0.513865 1.283941 0.807208 5 6 0 0.288924 -1.018913 -0.512685 6 6 0 -0.341101 -1.128723 0.829699 7 6 0 -0.665511 -0.041026 1.450134 8 1 0 0.465530 -1.914841 -1.138945 9 1 0 -0.627966 -2.109088 1.203886 10 1 0 -1.219746 -0.085953 2.393744 11 6 0 1.379772 2.541776 -0.117352 12 1 0 2.223222 2.703212 -0.778811 13 1 0 1.007231 3.449933 0.333837 14 6 0 2.583932 -0.065381 -1.018804 15 1 0 3.334840 0.711753 -1.043287 16 1 0 2.896291 -0.969503 -1.521045 17 8 0 -0.642330 -0.268497 -1.498470 18 8 0 -0.790446 2.366771 -1.693664 19 16 0 -1.288620 1.175699 -0.998263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460293 0.000000 3 H 2.269156 3.545310 0.000000 4 C 1.557343 2.580335 1.091501 0.000000 5 C 2.504942 1.560969 3.862652 2.773036 0.000000 6 C 2.820883 2.465848 3.408215 2.418947 1.486938 7 C 2.439816 2.798238 2.268364 1.480503 2.391624 8 H 3.508498 2.308744 4.956411 3.870263 1.107284 9 H 3.891249 3.401891 4.326788 3.418044 2.230647 10 H 3.382569 3.858442 2.583980 2.211781 3.404971 11 C 1.347020 2.485480 2.657310 2.454144 3.744963 12 H 2.135506 2.774155 3.736159 3.467194 4.203159 13 H 2.145892 3.481809 2.431070 2.688742 4.604688 14 C 2.474087 1.328977 4.721633 3.840748 2.536226 15 H 2.779859 2.126751 5.021743 4.308627 3.543212 16 H 3.466774 2.125279 5.659048 4.704035 2.795996 17 O 2.766811 2.326045 3.718263 2.782574 1.549881 18 O 2.725774 3.407905 2.962311 2.739230 3.744678 19 S 2.485145 2.956515 2.522990 1.967661 2.746043 6 7 8 9 10 6 C 0.000000 7 C 1.293548 0.000000 8 H 2.268082 3.390246 0.000000 9 H 1.087853 2.083010 2.592745 0.000000 10 H 2.074999 1.095260 4.320287 2.420545 0.000000 11 C 4.163037 3.648433 4.662717 5.235191 4.468564 12 H 4.883317 4.565503 4.954351 5.934526 5.449640 13 H 4.798747 4.028769 5.589573 5.859486 4.658877 14 C 3.619872 4.081069 2.814704 4.408331 5.110174 15 H 4.517518 4.773535 3.891155 5.358243 5.761404 16 H 4.004005 4.730371 2.635956 4.598292 5.748739 17 O 2.500220 2.957456 2.016696 3.269666 3.939044 18 O 4.334484 3.961889 4.496376 5.334372 4.786133 19 S 3.090243 2.804164 3.556441 4.009459 3.619700 11 12 13 14 15 11 C 0.000000 12 H 1.083973 0.000000 13 H 1.080328 1.809479 0.000000 14 C 3.009965 2.802288 4.083266 0.000000 15 H 2.833484 2.295986 3.848619 1.080926 0.000000 16 H 4.074220 3.806937 5.151753 1.080393 1.801999 17 O 3.727468 4.190507 4.461516 3.268042 4.121403 18 O 2.687979 3.167387 2.918158 4.213932 4.492222 19 S 3.124498 3.835946 3.495363 4.066615 4.646897 16 17 18 19 16 H 0.000000 17 O 3.607459 0.000000 18 O 4.975194 2.646635 0.000000 19 S 4.731667 1.659397 1.466428 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 0.037271 -0.857977 -0.843219 2 6 0 1.160790 -0.875373 0.089445 3 1 0 -1.361934 0.531091 -1.966511 4 6 0 -0.530843 0.531175 -1.258935 5 6 0 1.451024 0.539869 0.680614 6 6 0 1.531960 1.501876 -0.450304 7 6 0 0.624016 1.450848 -1.370249 8 1 0 2.123383 0.625381 1.556228 9 1 0 2.269955 2.300438 -0.417354 10 1 0 0.595927 2.205927 -2.163131 11 6 0 -0.780860 -1.903113 -1.073034 12 1 0 -0.627332 -2.874895 -0.617990 13 1 0 -1.608622 -1.879173 -1.766825 14 6 0 1.761354 -1.973198 0.536974 15 1 0 1.517795 -2.969283 0.195075 16 1 0 2.541811 -1.962874 1.283987 17 8 0 0.111155 0.697999 1.443421 18 8 0 -2.161697 -0.444899 0.713621 19 16 0 -1.285932 0.719622 0.548277 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572276 1.2131880 1.0007154 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 355.0165211577 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: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\exo\product\minimum 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.897876 -0.027046 0.009867 0.439306 Ang= -52.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.212624269972E-02 A.U. after 16 cycles NFock= 15 Conv=0.33D-08 -V/T= 1.0001 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 -0.022434315 0.036202632 0.010641475 2 6 -0.010886243 -0.023309366 -0.003105010 3 1 0.002837406 -0.005883969 0.005527609 4 6 0.037163874 -0.023922304 -0.034151137 5 6 0.002276134 0.043299568 -0.028027405 6 6 0.009420335 -0.065931410 -0.044349771 7 6 -0.043267006 0.072146148 0.038245124 8 1 0.003610632 0.002066443 0.009003919 9 1 0.006959531 -0.004339867 -0.000883582 10 1 0.003416483 0.005103783 0.003730771 11 6 0.012624892 -0.008181348 0.008370691 12 1 0.000073057 0.000880389 0.001841421 13 1 -0.002253637 -0.000148378 -0.003408542 14 6 0.005857037 -0.004717731 -0.000734423 15 1 0.000635857 0.000195992 0.000503970 16 1 0.000382906 -0.000390646 0.000161113 17 8 0.008266819 -0.020281500 0.028165017 18 8 -0.002474266 -0.008113947 0.004485033 19 16 -0.012209497 0.005325510 0.003983727 ------------------------------------------------------------------- Cartesian Forces: Max 0.072146148 RMS 0.021172373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.066486652 RMS 0.009710834 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 7 6 ITU= 0 0 0 0 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.87753. Iteration 1 RMS(Cart)= 0.07061927 RMS(Int)= 0.00356597 Iteration 2 RMS(Cart)= 0.00598873 RMS(Int)= 0.00032585 Iteration 3 RMS(Cart)= 0.00001943 RMS(Int)= 0.00032559 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00032559 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75955 0.01811 0.02689 0.00000 0.02713 2.78668 R2 2.94295 -0.01147 -0.04278 0.00000 -0.04266 2.90030 R3 2.54550 -0.00452 -0.00320 0.00000 -0.00320 2.54230 R4 2.94980 -0.01367 0.01458 0.00000 0.01464 2.96445 R5 2.51140 0.00669 -0.00287 0.00000 -0.00287 2.50853 R6 2.06264 -0.00360 0.00681 0.00000 0.00681 2.06945 R7 2.79774 -0.01406 -0.00557 0.00000 -0.00572 2.79203 R8 3.71834 -0.00480 0.11135 0.00000 0.11155 3.82989 R9 2.80991 -0.00908 0.01072 0.00000 0.01064 2.82054 R10 2.09246 -0.00619 0.00311 0.00000 0.00311 2.09557 R11 2.92885 -0.02783 0.01840 0.00000 0.01819 2.94704 R12 2.44445 0.06649 0.01354 0.00000 0.01331 2.45776 R13 2.05574 0.00177 -0.00274 0.00000 -0.00274 2.05301 R14 2.06974 0.00128 -0.00517 0.00000 -0.00517 2.06457 R15 2.04841 -0.00094 -0.00564 0.00000 -0.00564 2.04278 R16 2.04152 -0.00077 -0.00713 0.00000 -0.00713 2.03440 R17 2.04265 0.00057 0.00274 0.00000 0.00274 2.04539 R18 2.04165 0.00036 0.00129 0.00000 0.00129 2.04294 R19 3.13581 0.00354 -0.00351 0.00000 -0.00355 3.13226 R20 2.77115 -0.00956 -0.03185 0.00000 -0.03185 2.73930 A1 2.05080 -0.00595 -0.03164 0.00000 -0.03107 2.01973 A2 2.17367 -0.00656 0.00308 0.00000 0.00291 2.17659 A3 2.00974 0.01302 0.04692 0.00000 0.04683 2.05657 A4 1.95426 0.00501 0.01595 0.00000 0.01629 1.97055 A5 2.18047 0.00017 -0.00513 0.00000 -0.00528 2.17518 A6 2.13814 -0.00525 -0.00757 0.00000 -0.00773 2.13041 A7 2.03839 -0.00405 -0.03933 0.00000 -0.03880 1.99959 A8 1.86462 0.01089 0.14602 0.00000 0.14630 2.01092 A9 1.55104 0.01179 -0.00001 0.00000 -0.00118 1.54986 A10 2.14748 -0.01120 -0.01803 0.00000 -0.01731 2.13018 A11 1.87886 0.00418 0.01371 0.00000 0.01409 1.89295 A12 1.88484 -0.00529 -0.13390 0.00000 -0.13368 1.75115 A13 1.88457 0.00488 0.07824 0.00000 0.07878 1.96335 A14 2.07419 -0.00171 -0.01258 0.00000 -0.01248 2.06171 A15 1.68923 0.01076 0.00832 0.00000 0.00746 1.69669 A16 2.11580 -0.00766 -0.01957 0.00000 -0.01969 2.09612 A17 1.93411 -0.00728 -0.08423 0.00000 -0.08392 1.85019 A18 1.69901 0.00420 0.00218 0.00000 0.00249 1.70149 A19 2.06823 -0.00896 0.00792 0.00000 0.00860 2.07683 A20 2.08152 -0.00090 -0.00648 0.00000 -0.00681 2.07471 A21 2.12547 0.01043 -0.00041 0.00000 -0.00074 2.12473 A22 2.11595 -0.01126 -0.02231 0.00000 -0.02157 2.09438 A23 2.05181 0.00108 0.02088 0.00000 0.02068 2.07249 A24 2.10092 0.01101 0.01070 0.00000 0.01051 2.11144 A25 2.13879 0.00140 0.00493 0.00000 0.00493 2.14372 A26 2.16246 -0.00038 -0.00383 0.00000 -0.00383 2.15863 A27 1.98011 -0.00090 -0.00015 0.00000 -0.00014 1.97997 A28 2.15663 -0.00008 -0.00370 0.00000 -0.00370 2.15293 A29 2.15482 0.00018 0.00166 0.00000 0.00166 2.15648 A30 1.97173 -0.00010 0.00203 0.00000 0.00203 1.97376 A31 2.05294 0.00859 -0.03087 0.00000 -0.03072 2.02222 A32 1.74276 -0.00364 0.00648 0.00000 0.00714 1.74990 A33 1.83038 -0.00022 0.00306 0.00000 0.00289 1.83327 A34 2.01710 -0.00554 -0.04495 0.00000 -0.04523 1.97187 D1 0.15611 0.00153 0.01730 0.00000 0.01764 0.17376 D2 -3.13669 0.00059 0.04324 0.00000 0.04340 -3.09329 D3 -2.63746 -0.00278 -0.06186 0.00000 -0.06170 -2.69917 D4 0.35291 -0.00372 -0.03592 0.00000 -0.03594 0.31697 D5 3.12807 -0.00153 -0.00495 0.00000 -0.00493 3.12314 D6 0.64490 0.00781 -0.12877 0.00000 -0.12831 0.51660 D7 -1.24827 0.00879 0.00453 0.00000 0.00448 -1.24379 D8 -0.32906 -0.00113 0.06129 0.00000 0.06127 -0.26779 D9 -2.81223 0.00822 -0.06252 0.00000 -0.06210 -2.87433 D10 1.57779 0.00920 0.07077 0.00000 0.07068 1.64847 D11 -0.06763 -0.00074 0.02374 0.00000 0.02368 -0.04396 D12 -3.14002 -0.00295 0.00205 0.00000 0.00199 -3.13804 D13 -2.86850 -0.00168 -0.04328 0.00000 -0.04321 -2.91171 D14 0.34229 -0.00389 -0.06497 0.00000 -0.06490 0.27739 D15 -0.87257 -0.00717 0.09424 0.00000 0.09398 -0.77859 D16 2.91098 0.00153 0.03160 0.00000 0.03142 2.94240 D17 1.12603 -0.00930 0.02732 0.00000 0.02724 1.15326 D18 2.41600 -0.00677 0.06889 0.00000 0.06880 2.48480 D19 -0.08364 0.00193 0.00625 0.00000 0.00624 -0.07739 D20 -1.86859 -0.00890 0.00197 0.00000 0.00206 -1.86653 D21 0.07933 0.00058 -0.02128 0.00000 -0.02122 0.05810 D22 -3.05785 -0.00029 -0.01843 0.00000 -0.01837 -3.07622 D23 3.05450 0.00045 0.00882 0.00000 0.00877 3.06326 D24 -0.08267 -0.00042 0.01168 0.00000 0.01162 -0.07106 D25 -0.81572 -0.00232 0.16669 0.00000 0.16603 -0.64970 D26 2.50743 -0.00869 0.09014 0.00000 0.08936 2.59679 D27 3.03552 0.00356 0.03523 0.00000 0.03529 3.07081 D28 0.07549 -0.00281 -0.04132 0.00000 -0.04138 0.03411 D29 0.83172 0.01274 0.15070 0.00000 0.15177 0.98349 D30 -2.12831 0.00636 0.07414 0.00000 0.07510 -2.05321 D31 1.08565 -0.00398 0.01794 0.00000 0.01775 1.10340 D32 -1.00806 0.00364 0.06336 0.00000 0.06327 -0.94479 D33 -3.14106 -0.00354 -0.02187 0.00000 -0.02186 3.12027 D34 1.04842 0.00408 0.02355 0.00000 0.02367 1.07208 D35 -0.78790 -0.01898 -0.12291 0.00000 -0.12327 -0.91118 D36 -2.88161 -0.01136 -0.07749 0.00000 -0.07775 -2.95936 D37 0.79915 0.00141 -0.08068 0.00000 -0.08075 0.71839 D38 -2.47522 0.00697 -0.07182 0.00000 -0.07183 -2.54705 D39 -3.00274 -0.00475 -0.01259 0.00000 -0.01258 -3.01531 D40 0.00608 0.00081 -0.00374 0.00000 -0.00365 0.00243 D41 -1.03081 -0.01019 -0.08454 0.00000 -0.08479 -1.11560 D42 1.97801 -0.00463 -0.07569 0.00000 -0.07587 1.90214 D43 -1.09395 0.00512 -0.00604 0.00000 -0.00586 -1.09981 D44 0.86424 0.01340 0.05884 0.00000 0.05953 0.92377 D45 3.08887 0.00363 0.00462 0.00000 0.00482 3.09369 D46 0.08077 -0.00144 -0.07581 0.00000 -0.07589 0.00488 D47 3.03574 0.00401 0.00336 0.00000 0.00346 3.03920 D48 -2.92454 -0.00619 -0.08448 0.00000 -0.08463 -3.00917 D49 0.03043 -0.00075 -0.00530 0.00000 -0.00528 0.02515 D50 -0.00892 0.00232 0.01973 0.00000 0.01978 0.01087 D51 1.94296 -0.00216 0.01032 0.00000 0.01040 1.95336 Item Value Threshold Converged? Maximum Force 0.066487 0.000450 NO RMS Force 0.009711 0.000300 NO Maximum Displacement 0.288185 0.001800 NO RMS Displacement 0.070576 0.001200 NO Predicted change in Energy=-1.132079D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.933533 1.359056 0.156146 2 6 0 1.417683 0.106521 -0.453237 3 1 0 -0.758978 2.209663 1.324160 4 6 0 -0.426152 1.273858 0.862912 5 6 0 0.328815 -1.022536 -0.475077 6 6 0 -0.405066 -1.133155 0.819888 7 6 0 -0.752849 -0.045421 1.442315 8 1 0 0.528752 -1.930004 -1.080263 9 1 0 -0.733873 -2.113063 1.154464 10 1 0 -1.372247 -0.085592 2.341393 11 6 0 1.426971 2.581741 -0.111186 12 1 0 2.261333 2.743755 -0.779116 13 1 0 1.062673 3.485664 0.346180 14 6 0 2.589898 -0.033123 -1.060329 15 1 0 3.327702 0.756674 -1.118620 16 1 0 2.903384 -0.943273 -1.552343 17 8 0 -0.653176 -0.328357 -1.467989 18 8 0 -0.841524 2.246748 -1.708912 19 16 0 -1.311118 1.102928 -0.952327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474650 0.000000 3 H 2.225395 3.510014 0.000000 4 C 1.534770 2.548460 1.095104 0.000000 5 C 2.536948 1.568719 3.855860 2.762900 0.000000 6 C 2.905774 2.545597 3.399114 2.407490 1.492566 7 C 2.543751 2.885726 2.258185 1.477477 2.408556 8 H 3.537015 2.308852 4.957453 3.866847 1.108929 9 H 3.979007 3.484315 4.326128 3.413346 2.230238 10 H 3.489832 3.953552 2.584386 2.220159 3.421107 11 C 1.345327 2.498759 2.641407 2.468499 3.785389 12 H 2.134282 2.788000 3.719046 3.475547 4.244056 13 H 2.138983 3.490516 2.429616 2.715823 4.640783 14 C 2.482241 1.327460 4.683038 3.808360 2.536523 15 H 2.778478 2.124525 4.977882 4.276139 3.545850 16 H 3.478500 2.125420 5.623893 4.672786 2.791986 17 O 2.828926 2.346763 3.774763 2.837558 1.559508 18 O 2.723465 3.355787 3.034421 2.780885 3.685140 19 S 2.516500 2.947588 2.590775 2.026691 2.726673 6 7 8 9 10 6 C 0.000000 7 C 1.300590 0.000000 8 H 2.262202 3.399640 0.000000 9 H 1.086404 2.087669 2.573274 0.000000 10 H 2.085138 1.092524 4.327052 2.434535 0.000000 11 C 4.245435 3.750594 4.701250 5.320930 4.578801 12 H 4.969601 4.668999 4.993651 6.024838 5.562884 13 H 4.869512 4.119003 5.625768 5.935203 4.760627 14 C 3.703390 4.175803 2.801228 4.503211 5.222361 15 H 4.611163 4.883916 3.879927 5.467970 5.896661 16 H 4.075461 4.810629 2.614455 4.682398 5.846179 17 O 2.437959 2.925723 2.027944 3.173161 3.884249 18 O 4.243710 3.897708 4.440508 5.217131 4.703875 19 S 2.993618 2.713795 3.549672 3.887722 3.502129 11 12 13 14 15 11 C 0.000000 12 H 1.080990 0.000000 13 H 1.076556 1.803748 0.000000 14 C 3.015093 2.810354 4.085651 0.000000 15 H 2.821095 2.280548 3.837106 1.082373 0.000000 16 H 4.084416 3.821555 5.158302 1.081075 1.804987 17 O 3.825780 4.290312 4.558739 3.281901 4.140862 18 O 2.794820 3.277080 3.063377 4.170507 4.466678 19 S 3.223591 3.935063 3.605334 4.064505 4.654697 16 17 18 19 16 H 0.000000 17 O 3.610312 0.000000 18 O 4.921898 2.593200 0.000000 19 S 4.723239 1.657520 1.449573 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 0.453311 -0.826641 -0.830702 2 6 0 1.441405 -0.225971 0.084424 3 1 0 -1.376102 -0.350883 -2.005132 4 6 0 -0.663566 0.109307 -1.312477 5 6 0 1.019857 1.198526 0.588392 6 6 0 0.495714 2.061190 -0.511081 7 6 0 -0.293640 1.536925 -1.401923 8 1 0 1.594633 1.649105 1.422859 9 1 0 0.689767 3.129593 -0.477434 10 1 0 -0.771463 2.156736 -2.164240 11 6 0 0.292129 -2.148275 -1.023595 12 1 0 0.913079 -2.890756 -0.542261 13 1 0 -0.433118 -2.568993 -1.698862 14 6 0 2.505599 -0.857194 0.565255 15 1 0 2.775639 -1.867101 0.284723 16 1 0 3.187347 -0.419350 1.280962 17 8 0 -0.224617 0.753092 1.416002 18 8 0 -1.625574 -1.353851 0.847854 19 16 0 -1.455194 0.055032 0.552423 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3035311 1.2408621 0.9985708 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 354.2242646435 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 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\exo\product\minimum 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.980887 -0.004067 0.000023 0.194535 Ang= -22.44 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.966283 0.020964 -0.013130 -0.256290 Ang= 29.84 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) = -0.364734109155E-02 A.U. after 12 cycles NFock= 11 Conv=0.40D-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 -0.017691357 0.012192136 0.013208670 2 6 -0.018880034 -0.021545907 0.005446828 3 1 0.000987057 -0.007228033 0.004052490 4 6 0.013153187 -0.015451999 -0.040321950 5 6 -0.006083795 0.044634368 -0.028430402 6 6 0.017996896 -0.056789807 -0.038392587 7 6 -0.018590279 0.065936027 0.032062375 8 1 0.004200382 0.003337171 0.009269717 9 1 0.004867100 -0.004516219 -0.001395365 10 1 0.001598272 0.005098437 0.002669849 11 6 0.008222870 -0.009701132 0.006852324 12 1 0.000626636 0.000566643 0.000726779 13 1 -0.002320901 0.001463783 -0.001880219 14 6 0.006514733 -0.004593772 -0.001827620 15 1 0.000354744 -0.000237815 0.000200663 16 1 0.000444778 -0.000065848 0.000235661 17 8 0.012783543 -0.018306766 0.028081309 18 8 0.000237460 0.004883537 -0.002242616 19 16 -0.008421294 0.000325195 0.011684092 ------------------------------------------------------------------- Cartesian Forces: Max 0.065936027 RMS 0.018345480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056574016 RMS 0.008645638 Search for a local minimum. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 7 6 8 ITU= 0 0 0 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00026 0.00292 0.01037 0.01416 0.01603 Eigenvalues --- 0.01649 0.01748 0.02118 0.02287 0.02531 Eigenvalues --- 0.03556 0.03967 0.04248 0.04700 0.04859 Eigenvalues --- 0.07147 0.08316 0.08506 0.08766 0.09916 Eigenvalues --- 0.10603 0.10696 0.11121 0.12311 0.14224 Eigenvalues --- 0.16006 0.16566 0.17586 0.18243 0.19105 Eigenvalues --- 0.23054 0.25822 0.26873 0.26933 0.27087 Eigenvalues --- 0.27551 0.27918 0.28106 0.28763 0.28992 Eigenvalues --- 0.32123 0.33382 0.39506 0.43263 0.45825 Eigenvalues --- 0.51697 0.54722 0.59525 0.72774 0.77446 Eigenvalues --- 0.81968 RFO step: Lambda=-2.37571589D-02 EMin= 2.55766891D-04 Quartic linear search produced a step of 0.00028. Iteration 1 RMS(Cart)= 0.06011475 RMS(Int)= 0.00250533 Iteration 2 RMS(Cart)= 0.00302590 RMS(Int)= 0.00124916 Iteration 3 RMS(Cart)= 0.00000409 RMS(Int)= 0.00124915 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00124915 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78668 0.00560 0.00000 0.00266 0.00294 2.78962 R2 2.90030 -0.01589 0.00000 -0.02797 -0.02765 2.87264 R3 2.54230 -0.00571 0.00000 -0.01140 -0.01140 2.53090 R4 2.96445 -0.02488 0.00000 -0.04689 -0.04708 2.91737 R5 2.50853 0.00761 0.00000 0.00935 0.00935 2.51789 R6 2.06945 -0.00477 0.00000 -0.00617 -0.00617 2.06328 R7 2.79203 -0.01700 0.00000 -0.00739 -0.00794 2.78408 R8 3.82989 -0.00918 0.00000 -0.03054 -0.03023 3.79966 R9 2.82054 -0.01457 0.00000 -0.00485 -0.00485 2.81569 R10 2.09557 -0.00703 0.00000 -0.01227 -0.01227 2.08331 R11 2.94704 -0.02670 0.00000 -0.06600 -0.06610 2.88094 R12 2.45776 0.05657 0.00000 0.11145 0.11084 2.56860 R13 2.05301 0.00217 0.00000 -0.00732 -0.00732 2.04568 R14 2.06457 0.00110 0.00000 -0.00788 -0.00788 2.05669 R15 2.04278 0.00012 0.00000 -0.00133 -0.00133 2.04144 R16 2.03440 0.00122 0.00000 0.00306 0.00306 2.03746 R17 2.04539 0.00006 0.00000 0.00179 0.00179 2.04718 R18 2.04294 0.00008 0.00000 0.00041 0.00041 2.04335 R19 3.13226 0.00644 0.00000 0.02070 0.02103 3.15329 R20 2.73930 0.00510 0.00000 0.00050 0.00050 2.73979 A1 2.01973 -0.00014 0.00000 -0.00862 -0.00887 2.01086 A2 2.17659 -0.00651 0.00000 -0.03095 -0.03132 2.14527 A3 2.05657 0.00675 0.00000 0.04775 0.04774 2.10431 A4 1.97055 0.00410 0.00000 0.00604 0.00496 1.97550 A5 2.17518 0.00114 0.00000 0.01081 0.01123 2.18641 A6 2.13041 -0.00536 0.00000 -0.01583 -0.01526 2.11515 A7 1.99959 0.00170 0.00000 0.00470 0.00138 2.00097 A8 2.01092 0.00211 -0.00001 -0.02309 -0.02587 1.98505 A9 1.54986 0.01025 0.00000 0.05733 0.05732 1.60718 A10 2.13018 -0.00855 0.00000 -0.04608 -0.04785 2.08233 A11 1.89295 0.00139 0.00000 0.03232 0.03265 1.92560 A12 1.75115 -0.00079 0.00001 0.03123 0.03222 1.78337 A13 1.96335 0.00234 0.00000 -0.03329 -0.03713 1.92622 A14 2.06171 -0.00173 0.00000 -0.04288 -0.04853 2.01318 A15 1.69669 0.00932 0.00000 0.07715 0.07689 1.77358 A16 2.09612 -0.00593 0.00000 -0.02271 -0.02882 2.06730 A17 1.85019 -0.00424 0.00000 0.01325 0.01472 1.86491 A18 1.70149 0.00431 0.00000 0.07609 0.07795 1.77945 A19 2.07683 -0.00932 0.00000 -0.03764 -0.03769 2.03913 A20 2.07471 -0.00045 0.00000 0.00579 0.00567 2.08038 A21 2.12473 0.00999 0.00000 0.03433 0.03434 2.15907 A22 2.09438 -0.00779 0.00000 -0.01775 -0.01834 2.07604 A23 2.07249 -0.00134 0.00000 -0.00254 -0.00235 2.07015 A24 2.11144 0.00927 0.00000 0.02247 0.02266 2.13410 A25 2.14372 0.00075 0.00000 0.00972 0.00953 2.15325 A26 2.15863 -0.00012 0.00000 -0.00067 -0.00086 2.15778 A27 1.97997 -0.00056 0.00000 -0.00766 -0.00785 1.97212 A28 2.15293 0.00015 0.00000 -0.00119 -0.00120 2.15173 A29 2.15648 0.00023 0.00000 0.00206 0.00206 2.15854 A30 1.97376 -0.00038 0.00000 -0.00085 -0.00085 1.97291 A31 2.02222 0.00941 0.00000 0.02534 0.02442 2.04663 A32 1.74990 -0.00687 0.00000 -0.02693 -0.02723 1.72267 A33 1.83327 0.00162 0.00000 0.01577 0.01502 1.84830 A34 1.97187 -0.00225 0.00000 -0.04986 -0.04981 1.92206 D1 0.17376 -0.00001 0.00000 0.02008 0.01943 0.19319 D2 -3.09329 -0.00137 0.00000 0.02782 0.02682 -3.06647 D3 -2.69917 -0.00155 0.00000 -0.02308 -0.02242 -2.72159 D4 0.31697 -0.00290 0.00000 -0.01534 -0.01503 0.30194 D5 3.12314 -0.00092 0.00000 -0.05694 -0.05728 3.06586 D6 0.51660 0.00991 0.00001 0.06724 0.06750 0.58409 D7 -1.24379 0.00577 0.00000 0.00699 0.00789 -1.23591 D8 -0.26779 -0.00156 0.00000 -0.02890 -0.02899 -0.29678 D9 -2.87433 0.00927 0.00000 0.09528 0.09578 -2.77855 D10 1.64847 0.00513 0.00000 0.03503 0.03617 1.68464 D11 -0.04396 -0.00050 0.00000 0.00044 0.00020 -0.04376 D12 -3.13804 -0.00235 0.00000 -0.03755 -0.03779 3.10735 D13 -2.91171 -0.00104 0.00000 -0.03534 -0.03510 -2.94681 D14 0.27739 -0.00290 0.00000 -0.07333 -0.07309 0.20431 D15 -0.77859 -0.00894 0.00000 -0.10380 -0.10307 -0.88166 D16 2.94240 0.00151 0.00000 0.06126 0.05813 3.00053 D17 1.15326 -0.00844 0.00000 -0.06083 -0.06131 1.09195 D18 2.48480 -0.00813 0.00000 -0.11345 -0.11221 2.37259 D19 -0.07739 0.00232 0.00000 0.05161 0.04899 -0.02841 D20 -1.86653 -0.00763 0.00000 -0.07047 -0.07045 -1.93699 D21 0.05810 0.00073 0.00000 -0.00812 -0.00781 0.05030 D22 -3.07622 0.00005 0.00000 -0.01206 -0.01175 -3.08797 D23 3.06326 -0.00005 0.00000 0.00202 0.00171 3.06498 D24 -0.07106 -0.00073 0.00000 -0.00192 -0.00223 -0.07329 D25 -0.64970 -0.00536 -0.00001 -0.06429 -0.06281 -0.71251 D26 2.59679 -0.00746 0.00000 -0.08906 -0.08784 2.50895 D27 3.07081 0.00258 0.00000 0.05239 0.05137 3.12218 D28 0.03411 0.00048 0.00000 0.02762 0.02634 0.06046 D29 0.98349 0.00624 -0.00001 0.01043 0.01078 0.99427 D30 -2.05321 0.00414 0.00000 -0.01434 -0.01425 -2.06746 D31 1.10340 -0.00753 0.00000 -0.00582 -0.00595 1.09745 D32 -0.94479 -0.00292 0.00000 0.05383 0.05388 -0.89091 D33 3.12027 -0.00185 0.00000 0.02422 0.02429 -3.13862 D34 1.07208 0.00276 0.00000 0.08387 0.08412 1.15621 D35 -0.91118 -0.01160 0.00000 0.00471 0.00449 -0.90669 D36 -2.95936 -0.00699 0.00000 0.06436 0.06431 -2.89505 D37 0.71839 0.00506 0.00000 0.09232 0.09047 0.80886 D38 -2.54705 0.00777 0.00000 0.11689 0.11520 -2.43184 D39 -3.01531 -0.00399 0.00000 -0.08392 -0.08377 -3.09909 D40 0.00243 -0.00128 0.00000 -0.05935 -0.05904 -0.05660 D41 -1.11560 -0.00454 0.00000 0.00996 0.01005 -1.10555 D42 1.90214 -0.00183 0.00000 0.03454 0.03479 1.93693 D43 -1.09981 0.00498 0.00000 0.05256 0.05459 -1.04522 D44 0.92377 0.00986 0.00000 0.04977 0.05017 0.97394 D45 3.09369 0.00372 0.00000 0.06278 0.06108 -3.12842 D46 0.00488 0.00042 0.00000 -0.01570 -0.01602 -0.01114 D47 3.03920 0.00189 0.00000 0.00804 0.00832 3.04752 D48 -3.00917 -0.00154 0.00000 -0.03870 -0.03955 -3.04872 D49 0.02515 -0.00007 0.00000 -0.01497 -0.01521 0.00994 D50 0.01087 0.00077 0.00000 -0.03200 -0.03253 -0.02166 D51 1.95336 -0.00179 0.00000 -0.04605 -0.04531 1.90804 Item Value Threshold Converged? Maximum Force 0.056574 0.000450 NO RMS Force 0.008646 0.000300 NO Maximum Displacement 0.256647 0.001800 NO RMS Displacement 0.060630 0.001200 NO Predicted change in Energy=-1.431643D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.895608 1.375592 0.148659 2 6 0 1.378772 0.120408 -0.459822 3 1 0 -0.782152 2.200419 1.328510 4 6 0 -0.466679 1.288546 0.817551 5 6 0 0.293077 -0.974314 -0.538443 6 6 0 -0.363388 -1.149702 0.787603 7 6 0 -0.738873 -0.018369 1.440784 8 1 0 0.571611 -1.875074 -1.109773 9 1 0 -0.598061 -2.148562 1.132673 10 1 0 -1.300964 -0.044549 2.372389 11 6 0 1.462571 2.565312 -0.089735 12 1 0 2.336835 2.693081 -0.711307 13 1 0 1.100777 3.492863 0.324049 14 6 0 2.573789 -0.051202 -1.023557 15 1 0 3.335288 0.718903 -1.048950 16 1 0 2.883618 -0.968726 -1.504546 17 8 0 -0.734092 -0.322600 -1.457347 18 8 0 -0.915696 2.211436 -1.768725 19 16 0 -1.406283 1.118624 -0.951957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476206 0.000000 3 H 2.210716 3.492015 0.000000 4 C 1.520137 2.530201 1.091840 0.000000 5 C 2.521351 1.543805 3.836738 2.745266 0.000000 6 C 2.893169 2.490857 3.419248 2.440619 1.490001 7 C 2.506839 2.848857 2.222048 1.473274 2.428187 8 H 3.500780 2.248532 4.938375 3.847222 1.102438 9 H 3.952087 3.404723 4.357279 3.454023 2.228366 10 H 3.433177 3.902514 2.529571 2.211492 3.446501 11 C 1.339296 2.474175 2.680177 2.485016 3.754731 12 H 2.133648 2.756769 3.759208 3.488526 4.201977 13 H 2.134407 3.473498 2.494950 2.749450 4.620816 14 C 2.495221 1.332409 4.675934 3.798559 2.507812 15 H 2.795988 2.129136 4.980012 4.273554 3.518899 16 H 3.490143 2.131249 5.613160 4.659603 2.764831 17 O 2.849392 2.378131 3.758848 2.800440 1.524530 18 O 2.766915 3.369007 3.100132 2.782475 3.622669 19 S 2.564389 2.999194 2.600068 2.010693 2.727491 6 7 8 9 10 6 C 0.000000 7 C 1.359246 0.000000 8 H 2.236162 3.416148 0.000000 9 H 1.082528 2.156962 2.543913 0.000000 10 H 2.147547 1.088356 4.356927 2.541228 0.000000 11 C 4.231451 3.723473 4.642340 5.287825 4.528858 12 H 4.930001 4.630706 4.913536 5.954442 5.498852 13 H 4.889997 4.118272 5.581274 5.946899 4.741028 14 C 3.621327 4.128897 2.709734 4.371371 5.152301 15 H 4.532638 4.831266 3.790821 5.334142 5.812336 16 H 3.978661 4.764514 2.514496 4.524271 5.778880 17 O 2.421016 2.914059 2.058117 3.171883 3.881434 18 O 4.258768 3.912064 4.398394 5.246769 4.731461 19 S 3.042860 2.731922 3.591546 3.958965 3.523540 11 12 13 14 15 11 C 0.000000 12 H 1.080284 0.000000 13 H 1.078176 1.799848 0.000000 14 C 2.992153 2.772136 4.067703 0.000000 15 H 2.799355 2.237921 3.817463 1.083322 0.000000 16 H 4.063310 3.786427 5.140823 1.081293 1.805454 17 O 3.877593 4.368238 4.593242 3.347224 4.220352 18 O 2.932642 3.453849 3.176148 4.225081 4.562520 19 S 3.326659 4.067894 3.681107 4.149047 4.759378 16 17 18 19 16 H 0.000000 17 O 3.675260 0.000000 18 O 4.961654 2.559546 0.000000 19 S 4.802670 1.668648 1.449836 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 0.557746 -0.815761 -0.783435 2 6 0 1.438612 -0.108637 0.166952 3 1 0 -1.207707 -0.503811 -2.076930 4 6 0 -0.605955 0.002361 -1.319435 5 6 0 0.859020 1.240074 0.644846 6 6 0 0.430666 2.062705 -0.521299 7 6 0 -0.299745 1.434473 -1.480139 8 1 0 1.417685 1.732295 1.457853 9 1 0 0.629673 3.126780 -0.518492 10 1 0 -0.730927 1.967995 -2.325098 11 6 0 0.598611 -2.142078 -0.964887 12 1 0 1.302116 -2.789299 -0.461696 13 1 0 -0.059574 -2.673947 -1.632997 14 6 0 2.557299 -0.604522 0.694161 15 1 0 2.956461 -1.577574 0.434495 16 1 0 3.158466 -0.081903 1.425367 17 8 0 -0.410685 0.792421 1.360143 18 8 0 -1.583783 -1.426516 0.858713 19 16 0 -1.545498 -0.033716 0.457879 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3202604 1.2093081 0.9875264 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 353.8300508926 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: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\exo\product\minimum 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998617 0.016422 0.030513 -0.039527 Ang= 6.03 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) = -0.185244361950E-01 A.U. after 15 cycles NFock= 14 Conv=0.90D-08 -V/T= 0.9995 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 -0.009618154 0.006760090 0.005166310 2 6 -0.007261978 -0.012641349 -0.003194851 3 1 -0.000668431 -0.002698769 0.001979914 4 6 0.008343132 -0.014019689 -0.032905744 5 6 -0.006544507 0.031692742 -0.014365095 6 6 -0.007867975 0.010868276 0.003409061 7 6 -0.000017140 -0.006391486 -0.005045825 8 1 -0.001143836 0.000509775 0.002203597 9 1 0.002682301 0.000248203 0.000494587 10 1 0.002289031 0.001041054 0.000350523 11 6 0.004082889 -0.000665781 0.006166303 12 1 0.000952526 0.000079393 0.000665630 13 1 -0.001188953 0.001047668 -0.000899834 14 6 0.003214515 -0.001496211 0.001130844 15 1 0.000026785 -0.000826863 0.000622409 16 1 -0.000084815 0.000387504 0.000091870 17 8 0.012041847 -0.017701337 0.020480705 18 8 -0.001039304 0.005890080 -0.001193885 19 16 0.001802068 -0.002083300 0.014843480 ------------------------------------------------------------------- Cartesian Forces: Max 0.032905744 RMS 0.008883267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024629185 RMS 0.004636428 Search for a local minimum. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 6 8 9 DE= -1.49D-02 DEPred=-1.43D-02 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 4.50D-01 DXNew= 1.4270D+00 1.3514D+00 Trust test= 1.04D+00 RLast= 4.50D-01 DXMaxT set to 1.35D+00 ITU= 1 0 0 0 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00029 0.00292 0.01035 0.01392 0.01607 Eigenvalues --- 0.01657 0.01746 0.02087 0.02293 0.02486 Eigenvalues --- 0.03534 0.03863 0.04243 0.04620 0.04826 Eigenvalues --- 0.06521 0.07782 0.08489 0.08761 0.09631 Eigenvalues --- 0.10471 0.10701 0.11006 0.11442 0.13866 Eigenvalues --- 0.15470 0.16128 0.17190 0.17575 0.18572 Eigenvalues --- 0.22195 0.25928 0.26787 0.26894 0.27080 Eigenvalues --- 0.27272 0.27949 0.28099 0.28705 0.28879 Eigenvalues --- 0.31257 0.33515 0.39144 0.40974 0.45830 Eigenvalues --- 0.53623 0.58690 0.63236 0.72347 0.77669 Eigenvalues --- 0.82821 RFO step: Lambda=-1.23299448D-02 EMin= 2.87257629D-04 Quartic linear search produced a step of 0.40541. Iteration 1 RMS(Cart)= 0.05562343 RMS(Int)= 0.00284098 Iteration 2 RMS(Cart)= 0.00308389 RMS(Int)= 0.00146148 Iteration 3 RMS(Cart)= 0.00000529 RMS(Int)= 0.00146148 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00146148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78962 0.00189 0.00119 -0.00150 -0.00017 2.78946 R2 2.87264 -0.00999 -0.01121 -0.01121 -0.02202 2.85062 R3 2.53090 0.00098 -0.00462 -0.00456 -0.00919 2.52172 R4 2.91737 -0.01136 -0.01909 -0.04896 -0.06848 2.84889 R5 2.51789 0.00230 0.00379 0.00335 0.00714 2.52503 R6 2.06328 -0.00113 -0.00250 0.00412 0.00162 2.06490 R7 2.78408 -0.00663 -0.00322 0.01589 0.01278 2.79686 R8 3.79966 -0.01558 -0.01226 -0.12590 -0.13784 3.66182 R9 2.81569 -0.00375 -0.00197 0.01985 0.01771 2.83341 R10 2.08331 -0.00185 -0.00497 0.00318 -0.00180 2.08151 R11 2.88094 -0.02463 -0.02680 -0.10593 -0.13302 2.74793 R12 2.56860 -0.01837 0.04494 -0.05969 -0.01481 2.55379 R13 2.04568 -0.00065 -0.00297 -0.00027 -0.00324 2.04244 R14 2.05669 -0.00091 -0.00319 -0.00092 -0.00412 2.05258 R15 2.04144 0.00040 -0.00054 0.00152 0.00098 2.04242 R16 2.03746 0.00095 0.00124 0.00572 0.00696 2.04442 R17 2.04718 -0.00058 0.00073 -0.00251 -0.00178 2.04540 R18 2.04335 -0.00039 0.00017 -0.00136 -0.00120 2.04215 R19 3.15329 0.00139 0.00852 0.01959 0.02804 3.18133 R20 2.73979 0.00476 0.00020 0.02217 0.02237 2.76217 A1 2.01086 -0.00485 -0.00360 -0.01728 -0.02117 1.98970 A2 2.14527 0.00271 -0.01270 0.00900 -0.00394 2.14133 A3 2.10431 0.00249 0.01935 0.01280 0.03186 2.13617 A4 1.97550 -0.00224 0.00201 -0.01527 -0.01437 1.96113 A5 2.18641 0.00170 0.00455 0.01724 0.02189 2.20830 A6 2.11515 0.00070 -0.00619 0.00230 -0.00375 2.11140 A7 2.00097 -0.00196 0.00056 -0.00262 -0.00823 1.99274 A8 1.98505 0.00257 -0.01049 -0.00663 -0.02154 1.96351 A9 1.60718 0.00958 0.02324 0.03905 0.06205 1.66924 A10 2.08233 -0.00395 -0.01940 -0.05058 -0.07291 2.00942 A11 1.92560 -0.00061 0.01324 0.02385 0.03790 1.96349 A12 1.78337 -0.00242 0.01306 0.03188 0.04621 1.82958 A13 1.92622 0.00072 -0.01505 0.01527 -0.00324 1.92298 A14 2.01318 -0.00155 -0.01967 -0.01474 -0.04064 1.97254 A15 1.77358 0.00926 0.03117 0.04569 0.07651 1.85008 A16 2.06730 -0.00202 -0.01168 -0.04158 -0.05750 2.00980 A17 1.86491 -0.00423 0.00597 -0.02508 -0.01852 1.84639 A18 1.77945 -0.00067 0.03160 0.03615 0.06914 1.84859 A19 2.03913 -0.00051 -0.01528 -0.02212 -0.03801 2.00113 A20 2.08038 -0.00030 0.00230 -0.01015 -0.00869 2.07169 A21 2.15907 0.00095 0.01392 0.03765 0.05084 2.20991 A22 2.07604 -0.00048 -0.00744 -0.00643 -0.01365 2.06239 A23 2.07015 -0.00068 -0.00095 -0.02176 -0.02305 2.04710 A24 2.13410 0.00124 0.00919 0.02959 0.03841 2.17252 A25 2.15325 0.00018 0.00386 0.00134 0.00504 2.15829 A26 2.15778 -0.00001 -0.00035 0.00007 -0.00045 2.15733 A27 1.97212 -0.00016 -0.00318 -0.00133 -0.00468 1.96744 A28 2.15173 0.00026 -0.00048 0.00024 -0.00025 2.15148 A29 2.15854 -0.00006 0.00084 0.00045 0.00129 2.15982 A30 1.97291 -0.00020 -0.00034 -0.00069 -0.00103 1.97188 A31 2.04663 0.00220 0.00990 0.02246 0.03075 2.07738 A32 1.72267 -0.00608 -0.01104 -0.03559 -0.04722 1.67545 A33 1.84830 0.00106 0.00609 -0.00160 0.00457 1.85287 A34 1.92206 0.00365 -0.02019 0.03287 0.01215 1.93421 D1 0.19319 -0.00067 0.00788 -0.01058 -0.00387 0.18931 D2 -3.06647 0.00077 0.01087 0.03041 0.04048 -3.02599 D3 -2.72159 -0.00263 -0.00909 -0.03418 -0.04346 -2.76505 D4 0.30194 -0.00119 -0.00609 0.00681 0.00089 0.30283 D5 3.06586 -0.00209 -0.02322 -0.05280 -0.07708 2.98877 D6 0.58409 0.00385 0.02736 0.04583 0.07262 0.65671 D7 -1.23591 0.00170 0.00320 -0.00641 -0.00312 -1.23902 D8 -0.29678 -0.00012 -0.01175 -0.03020 -0.04264 -0.33943 D9 -2.77855 0.00582 0.03883 0.06842 0.10705 -2.67149 D10 1.68464 0.00367 0.01466 0.01618 0.03132 1.71596 D11 -0.04376 -0.00035 0.00008 -0.00761 -0.00733 -0.05109 D12 3.10735 -0.00074 -0.01532 -0.01985 -0.03496 3.07239 D13 -2.94681 -0.00150 -0.01423 -0.02867 -0.04310 -2.98991 D14 0.20431 -0.00189 -0.02963 -0.04091 -0.07074 0.13357 D15 -0.88166 -0.00217 -0.04179 -0.02886 -0.06996 -0.95162 D16 3.00053 0.00179 0.02357 0.03392 0.05510 3.05563 D17 1.09195 -0.00214 -0.02486 -0.02901 -0.05362 1.03833 D18 2.37259 -0.00363 -0.04549 -0.06917 -0.11354 2.25905 D19 -0.02841 0.00033 0.01986 -0.00640 0.01152 -0.01689 D20 -1.93699 -0.00360 -0.02856 -0.06932 -0.09719 -2.03418 D21 0.05030 0.00002 -0.00317 -0.00989 -0.01329 0.03701 D22 -3.08797 -0.00062 -0.00476 -0.01373 -0.01872 -3.10669 D23 3.06498 0.00139 0.00069 0.03318 0.03411 3.09908 D24 -0.07329 0.00075 -0.00090 0.02935 0.02867 -0.04462 D25 -0.71251 -0.00495 -0.02546 -0.05974 -0.08388 -0.79639 D26 2.50895 -0.00609 -0.03561 -0.08030 -0.11397 2.39499 D27 3.12218 0.00031 0.02083 0.02326 0.04065 -3.12035 D28 0.06046 -0.00082 0.01068 0.00269 0.01057 0.07102 D29 0.99427 0.00541 0.00437 -0.00247 0.00165 0.99592 D30 -2.06746 0.00428 -0.00578 -0.02304 -0.02844 -2.09589 D31 1.09745 0.00061 -0.00241 0.02486 0.02224 1.11969 D32 -0.89091 -0.00133 0.02184 0.00332 0.02549 -0.86542 D33 -3.13862 0.00251 0.00985 0.04456 0.05383 -3.08479 D34 1.15621 0.00056 0.03410 0.02302 0.05707 1.21328 D35 -0.90669 -0.00414 0.00182 0.01731 0.01778 -0.88891 D36 -2.89505 -0.00609 0.02607 -0.00423 0.02103 -2.87402 D37 0.80886 0.00376 0.03668 0.01872 0.05451 0.86336 D38 -2.43184 0.00530 0.04670 0.07878 0.12313 -2.30871 D39 -3.09909 -0.00006 -0.03396 -0.03241 -0.06476 3.11933 D40 -0.05660 0.00147 -0.02393 0.02764 0.00386 -0.05274 D41 -1.10555 -0.00517 0.00408 -0.02859 -0.02339 -1.12894 D42 1.93693 -0.00364 0.01410 0.03146 0.04523 1.98217 D43 -1.04522 0.00001 0.02213 0.03366 0.05901 -0.98621 D44 0.97394 0.00326 0.02034 0.06111 0.08193 1.05586 D45 -3.12842 -0.00140 0.02476 0.02039 0.04228 -3.08614 D46 -0.01114 0.00029 -0.00650 0.03303 0.02641 0.01527 D47 3.04752 0.00137 0.00337 0.05185 0.05567 3.10319 D48 -3.04872 -0.00123 -0.01603 -0.02680 -0.04429 -3.09301 D49 0.00994 -0.00015 -0.00617 -0.00798 -0.01503 -0.00509 D50 -0.02166 -0.00035 -0.01319 -0.04743 -0.06119 -0.08285 D51 1.90804 -0.00080 -0.01837 -0.05529 -0.07385 1.83419 Item Value Threshold Converged? Maximum Force 0.024629 0.000450 NO RMS Force 0.004636 0.000300 NO Maximum Displacement 0.227867 0.001800 NO RMS Displacement 0.055937 0.001200 NO Predicted change in Energy=-7.797561D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.863722 1.390494 0.113627 2 6 0 1.348966 0.134241 -0.490763 3 1 0 -0.804655 2.160531 1.314946 4 6 0 -0.505454 1.282457 0.737492 5 6 0 0.268007 -0.912466 -0.583979 6 6 0 -0.347049 -1.142263 0.763991 7 6 0 -0.719092 -0.016897 1.413172 8 1 0 0.594390 -1.822942 -1.111029 9 1 0 -0.477479 -2.158337 1.108570 10 1 0 -1.210248 0.000298 2.381806 11 6 0 1.474384 2.562423 -0.071819 12 1 0 2.389354 2.678631 -0.635252 13 1 0 1.097957 3.501159 0.312233 14 6 0 2.565678 -0.086769 -0.996885 15 1 0 3.356970 0.651645 -0.984707 16 1 0 2.864125 -1.017418 -1.458022 17 8 0 -0.782675 -0.331686 -1.404520 18 8 0 -0.984033 2.224981 -1.782571 19 16 0 -1.467108 1.134005 -0.938234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476117 0.000000 3 H 2.195360 3.464754 0.000000 4 C 1.508483 2.503174 1.092698 0.000000 5 C 2.478943 1.507567 3.768267 2.676231 0.000000 6 C 2.881631 2.465834 3.379557 2.430033 1.499375 7 C 2.484928 2.815080 2.181322 1.480036 2.401046 8 H 3.449419 2.187391 4.869368 3.777590 1.101487 9 H 3.922108 3.339114 4.336157 3.460859 2.229948 10 H 3.373223 3.849567 2.443216 2.201008 3.437188 11 C 1.334435 2.467248 2.697897 2.492600 3.713827 12 H 2.132527 2.752672 3.778014 3.494802 4.171177 13 H 2.132889 3.470439 2.534295 2.770273 4.579531 14 C 2.512408 1.336186 4.664125 3.783476 2.476199 15 H 2.822857 2.131612 4.988413 4.275770 3.485502 16 H 3.502818 2.134857 5.590050 4.632900 2.741312 17 O 2.825118 2.365572 3.688783 2.696390 1.454140 18 O 2.775992 3.388635 3.103375 2.732783 3.584383 19 S 2.570013 3.021594 2.563088 1.937750 2.706319 6 7 8 9 10 6 C 0.000000 7 C 1.351407 0.000000 8 H 2.205749 3.370256 0.000000 9 H 1.080811 2.176448 2.487571 0.000000 10 H 2.160529 1.086177 4.333684 2.611089 0.000000 11 C 4.211995 3.697219 4.591925 5.242964 4.448821 12 H 4.903572 4.596124 4.869540 5.886927 5.406777 13 H 4.884004 4.109800 5.534014 5.928410 4.676213 14 C 3.563528 4.074674 2.629316 4.240889 5.067618 15 H 4.471668 4.776093 3.710982 5.194306 5.711142 16 H 3.906989 4.699387 2.433304 4.365250 5.690390 17 O 2.355683 2.835934 2.050924 3.121765 3.824826 18 O 4.269550 3.912670 4.396370 5.275298 4.726777 19 S 3.055077 2.722722 3.608763 4.001036 3.517660 11 12 13 14 15 11 C 0.000000 12 H 1.080801 0.000000 13 H 1.081858 1.800551 0.000000 14 C 3.010795 2.794513 4.091603 0.000000 15 H 2.833473 2.273119 3.860689 1.082380 0.000000 16 H 4.082671 3.816168 5.164367 1.080660 1.803523 17 O 3.904647 4.440219 4.601599 3.381954 4.275493 18 O 3.014026 3.591918 3.217377 4.308356 4.685753 19 S 3.382813 4.165329 3.707647 4.213916 4.848357 16 17 18 19 16 H 0.000000 17 O 3.711097 0.000000 18 O 5.042500 2.592299 0.000000 19 S 4.863988 1.683485 1.461675 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 0.533886 -0.867086 -0.723552 2 6 0 1.420251 -0.159606 0.221301 3 1 0 -1.161793 -0.488354 -2.065507 4 6 0 -0.595368 -0.020752 -1.256495 5 6 0 0.856970 1.171772 0.648975 6 6 0 0.539876 2.009513 -0.553425 7 6 0 -0.185615 1.379751 -1.503880 8 1 0 1.466739 1.670064 1.419144 9 1 0 0.873492 3.037370 -0.572474 10 1 0 -0.532412 1.845351 -2.421883 11 6 0 0.589404 -2.186778 -0.913416 12 1 0 1.310141 -2.831633 -0.430889 13 1 0 -0.092827 -2.728686 -1.554752 14 6 0 2.558287 -0.624877 0.744551 15 1 0 2.975859 -1.591343 0.493305 16 1 0 3.158134 -0.078821 1.458577 17 8 0 -0.421723 0.882588 1.278134 18 8 0 -1.687994 -1.342499 0.871241 19 16 0 -1.589109 0.039607 0.405945 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3559169 1.2001884 0.9781908 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 354.8097115236 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: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\exo\product\minimum 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999654 0.015233 0.013150 0.016922 Ang= 3.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.266012224050E-01 A.U. after 16 cycles NFock= 15 Conv=0.21D-08 -V/T= 0.9992 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 0.000825634 0.004756094 0.000360283 2 6 0.011958746 0.000479127 -0.003133820 3 1 -0.001752999 0.002186721 0.000369992 4 6 0.004080739 -0.005672074 -0.016196205 5 6 -0.006245740 0.001061356 -0.001479655 6 6 -0.002174239 0.007517071 0.009525339 7 6 -0.004284597 -0.008140047 0.000074990 8 1 -0.003858316 -0.003037889 -0.003987480 9 1 -0.000021658 0.001617769 0.001628279 10 1 0.001076130 -0.001434857 0.000151020 11 6 0.002906643 0.006173294 0.004795316 12 1 0.000562141 -0.000290809 0.000646972 13 1 0.000056204 -0.000361587 -0.000375861 14 6 0.000696612 0.002371296 0.003169616 15 1 -0.000063500 -0.000362652 0.000353972 16 1 -0.000315384 0.000282032 -0.000156541 17 8 -0.003692779 -0.008051274 -0.005830661 18 8 -0.004175612 -0.002798533 0.003555066 19 16 0.004421975 0.003704963 0.006529379 ------------------------------------------------------------------- Cartesian Forces: Max 0.016196205 RMS 0.004465479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015116538 RMS 0.003150760 Search for a local minimum. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -8.08D-03 DEPred=-7.80D-03 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 4.91D-01 DXNew= 2.2729D+00 1.4723D+00 Trust test= 1.04D+00 RLast= 4.91D-01 DXMaxT set to 1.47D+00 ITU= 1 1 0 0 0 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00025 0.00295 0.01024 0.01403 0.01605 Eigenvalues --- 0.01647 0.01733 0.02053 0.02279 0.02789 Eigenvalues --- 0.03499 0.03770 0.04242 0.04479 0.04811 Eigenvalues --- 0.06287 0.07618 0.08488 0.08765 0.09699 Eigenvalues --- 0.10291 0.10700 0.10985 0.11329 0.13554 Eigenvalues --- 0.14786 0.16146 0.16719 0.17705 0.18747 Eigenvalues --- 0.22335 0.26105 0.26836 0.26929 0.27088 Eigenvalues --- 0.27183 0.27913 0.28093 0.28650 0.28857 Eigenvalues --- 0.30914 0.33661 0.40430 0.40854 0.46094 Eigenvalues --- 0.53361 0.58501 0.65521 0.72604 0.77465 Eigenvalues --- 0.82140 RFO step: Lambda=-8.15317531D-03 EMin= 2.47956551D-04 Quartic linear search produced a step of 0.09671. Iteration 1 RMS(Cart)= 0.12042656 RMS(Int)= 0.00836701 Iteration 2 RMS(Cart)= 0.01292555 RMS(Int)= 0.00283742 Iteration 3 RMS(Cart)= 0.00009935 RMS(Int)= 0.00283650 Iteration 4 RMS(Cart)= 0.00000041 RMS(Int)= 0.00283650 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78946 0.00451 -0.00002 0.05327 0.05379 2.84325 R2 2.85062 0.00175 -0.00213 -0.01421 -0.01556 2.83506 R3 2.52172 0.00576 -0.00089 -0.00134 -0.00223 2.51948 R4 2.84889 0.01512 -0.00662 0.05097 0.04379 2.89268 R5 2.52503 -0.00136 0.00069 -0.00820 -0.00751 2.51752 R6 2.06490 0.00243 0.00016 0.01051 0.01067 2.07557 R7 2.79686 0.00292 0.00124 0.01480 0.01699 2.81385 R8 3.66182 -0.00559 -0.01333 -0.05111 -0.06395 3.59786 R9 2.83341 0.00575 0.00171 0.01669 0.01885 2.85226 R10 2.08151 0.00328 -0.00017 0.00773 0.00756 2.08906 R11 2.74793 0.00165 -0.01286 -0.06913 -0.08371 2.66422 R12 2.55379 -0.01110 -0.00143 -0.02709 -0.02695 2.52684 R13 2.04244 -0.00100 -0.00031 0.00403 0.00371 2.04615 R14 2.05258 -0.00037 -0.00040 -0.00422 -0.00462 2.04796 R15 2.04242 0.00011 0.00009 -0.00646 -0.00637 2.03605 R16 2.04442 -0.00047 0.00067 -0.01038 -0.00971 2.03471 R17 2.04540 -0.00029 -0.00017 0.00325 0.00308 2.04848 R18 2.04215 -0.00026 -0.00012 0.00212 0.00200 2.04415 R19 3.18133 0.00323 0.00271 0.01869 0.01914 3.20047 R20 2.76217 -0.00552 0.00216 -0.02544 -0.02327 2.73889 A1 1.98970 -0.00313 -0.00205 -0.04146 -0.04807 1.94162 A2 2.14133 0.00398 -0.00038 0.03532 0.03476 2.17609 A3 2.13617 -0.00066 0.00308 0.02405 0.02660 2.16277 A4 1.96113 -0.00213 -0.00139 0.01118 0.00778 1.96891 A5 2.20830 -0.00272 0.00212 -0.02118 -0.01817 2.19013 A6 2.11140 0.00489 -0.00036 0.01168 0.01201 2.12341 A7 1.99274 -0.00328 -0.00080 0.00264 -0.00002 1.99273 A8 1.96351 0.00240 -0.00208 -0.04750 -0.05666 1.90686 A9 1.66924 0.00740 0.00600 0.07022 0.08066 1.74989 A10 2.00942 -0.00118 -0.00705 -0.01888 -0.02439 1.98503 A11 1.96349 -0.00082 0.00366 -0.01885 -0.01740 1.94609 A12 1.82958 -0.00317 0.00447 0.03030 0.03575 1.86532 A13 1.92298 -0.00353 -0.00031 -0.17021 -0.17733 1.74565 A14 1.97254 0.00180 -0.00393 0.00524 -0.00629 1.96625 A15 1.85008 0.00659 0.00740 0.08588 0.09921 1.94929 A16 2.00980 0.00082 -0.00556 -0.00085 -0.01262 1.99718 A17 1.84639 -0.00175 -0.00179 0.12899 0.13098 1.97737 A18 1.84859 -0.00356 0.00669 -0.02062 -0.01576 1.83283 A19 2.00113 0.00159 -0.00368 0.02926 0.01911 2.02024 A20 2.07169 0.00115 -0.00084 -0.01222 -0.01058 2.06111 A21 2.20991 -0.00277 0.00492 -0.01870 -0.01120 2.19871 A22 2.06239 0.00028 -0.00132 -0.02674 -0.03424 2.02815 A23 2.04710 0.00148 -0.00223 0.02071 0.02028 2.06738 A24 2.17252 -0.00173 0.00372 0.00933 0.01489 2.18740 A25 2.15829 -0.00025 0.00049 0.00496 0.00522 2.16351 A26 2.15733 0.00015 -0.00004 -0.00760 -0.00787 2.14946 A27 1.96744 0.00011 -0.00045 0.00211 0.00143 1.96887 A28 2.15148 0.00015 -0.00002 -0.00200 -0.00202 2.14946 A29 2.15982 -0.00023 0.00012 -0.00209 -0.00196 2.15786 A30 1.97188 0.00008 -0.00010 0.00409 0.00398 1.97586 A31 2.07738 -0.00575 0.00297 -0.06011 -0.06137 2.01601 A32 1.67545 0.00324 -0.00457 0.04977 0.04417 1.71961 A33 1.85287 0.00008 0.00044 0.05837 0.06140 1.91426 A34 1.93421 0.00128 0.00117 -0.16139 -0.16051 1.77370 D1 0.18931 -0.00023 -0.00037 0.01108 0.01117 0.20048 D2 -3.02599 0.00074 0.00391 0.03809 0.04387 -2.98212 D3 -2.76505 -0.00123 -0.00420 -0.09456 -0.09951 -2.86456 D4 0.30283 -0.00026 0.00009 -0.06755 -0.06681 0.23602 D5 2.98877 0.00005 -0.00745 0.03632 0.02580 3.01458 D6 0.65671 0.00265 0.00702 0.10991 0.11306 0.76977 D7 -1.23902 0.00211 -0.00030 0.05483 0.05282 -1.18621 D8 -0.33943 0.00161 -0.00412 0.14300 0.13655 -0.20287 D9 -2.67149 0.00421 0.01035 0.21658 0.22381 -2.44768 D10 1.71596 0.00367 0.00303 0.16151 0.16357 1.87953 D11 -0.05109 -0.00031 -0.00071 -0.00433 -0.00225 -0.05333 D12 3.07239 0.00024 -0.00338 -0.04338 -0.04396 3.02843 D13 -2.98991 -0.00119 -0.00417 -0.11204 -0.11902 -3.10893 D14 0.13357 -0.00065 -0.00684 -0.15109 -0.16073 -0.02716 D15 -0.95162 -0.00072 -0.00677 -0.12938 -0.12668 -1.07830 D16 3.05563 -0.00029 0.00533 0.01557 0.02121 3.07684 D17 1.03833 -0.00095 -0.00519 -0.01455 -0.01943 1.01890 D18 2.25905 -0.00129 -0.01098 -0.15312 -0.15652 2.10253 D19 -0.01689 -0.00086 0.00111 -0.00817 -0.00864 -0.02553 D20 -2.03418 -0.00152 -0.00940 -0.03830 -0.04928 -2.08346 D21 0.03701 -0.00002 -0.00128 -0.01156 -0.01362 0.02339 D22 -3.10669 -0.00009 -0.00181 -0.00883 -0.01142 -3.11812 D23 3.09908 0.00073 0.00330 0.01740 0.02148 3.12056 D24 -0.04462 0.00066 0.00277 0.02013 0.02368 -0.02094 D25 -0.79639 -0.00435 -0.00811 -0.04595 -0.05463 -0.85101 D26 2.39499 -0.00495 -0.01102 -0.11585 -0.12723 2.26776 D27 -3.12035 -0.00072 0.00393 0.01813 0.02027 -3.10008 D28 0.07102 -0.00132 0.00102 -0.05178 -0.05233 0.01869 D29 0.99592 0.00345 0.00016 0.03160 0.03186 1.02778 D30 -2.09589 0.00285 -0.00275 -0.03830 -0.04074 -2.13663 D31 1.11969 0.00230 0.00215 -0.00498 -0.00413 1.11556 D32 -0.86542 -0.00026 0.00247 0.13533 0.13677 -0.72865 D33 -3.08479 0.00221 0.00521 0.02868 0.03322 -3.05158 D34 1.21328 -0.00036 0.00552 0.16900 0.17412 1.38740 D35 -0.88891 -0.00201 0.00172 0.01456 0.01655 -0.87235 D36 -2.87402 -0.00457 0.00203 0.15487 0.15746 -2.71657 D37 0.86336 0.00273 0.00527 0.21158 0.21057 1.07394 D38 -2.30871 0.00167 0.01191 0.15637 0.16125 -2.14746 D39 3.11933 0.00275 -0.00626 0.06384 0.06049 -3.10337 D40 -0.05274 0.00169 0.00037 0.00863 0.01116 -0.04159 D41 -1.12894 -0.00235 -0.00226 0.12391 0.12617 -1.00277 D42 1.98217 -0.00341 0.00437 0.06870 0.07684 2.05901 D43 -0.98621 0.00147 0.00571 0.02046 0.02350 -0.96271 D44 1.05586 -0.00031 0.00792 -0.07348 -0.06333 0.99254 D45 -3.08614 -0.00211 0.00409 -0.01806 -0.01292 -3.09906 D46 0.01527 -0.00208 0.00255 -0.15080 -0.14902 -0.13376 D47 3.10319 -0.00132 0.00538 -0.07520 -0.07076 3.03243 D48 -3.09301 -0.00101 -0.00428 -0.09070 -0.09532 3.09486 D49 -0.00509 -0.00026 -0.00145 -0.01510 -0.01706 -0.02214 D50 -0.08285 0.00042 -0.00592 0.01534 0.00958 -0.07328 D51 1.83419 0.00227 -0.00714 0.06131 0.05149 1.88569 Item Value Threshold Converged? Maximum Force 0.015117 0.000450 NO RMS Force 0.003151 0.000300 NO Maximum Displacement 0.543945 0.001800 NO RMS Displacement 0.126224 0.001200 NO Predicted change in Energy=-6.587286D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.836002 1.432217 0.084851 2 6 0 1.287629 0.139558 -0.538717 3 1 0 -0.875362 2.181637 1.232163 4 6 0 -0.546072 1.307156 0.654920 5 6 0 0.151554 -0.875157 -0.689899 6 6 0 -0.221749 -1.069271 0.759620 7 6 0 -0.655948 0.021972 1.398852 8 1 0 0.471153 -1.798330 -1.207302 9 1 0 -0.189636 -2.073029 1.164396 10 1 0 -1.053522 0.041227 2.406843 11 6 0 1.528738 2.571018 0.056282 12 1 0 2.509590 2.668080 -0.378880 13 1 0 1.139677 3.506263 0.421353 14 6 0 2.520087 -0.120776 -0.972382 15 1 0 3.337638 0.586816 -0.894942 16 1 0 2.807346 -1.055004 -1.435868 17 8 0 -0.902946 -0.363686 -1.473533 18 8 0 -1.061851 2.024342 -1.953458 19 16 0 -1.556568 1.107054 -0.946242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504584 0.000000 3 H 2.192423 3.461882 0.000000 4 C 1.500250 2.480023 1.098343 0.000000 5 C 2.528376 1.530741 3.754047 2.656635 0.000000 6 C 2.798498 2.329199 3.349463 2.400739 1.509351 7 C 2.437479 2.746906 2.177172 1.489028 2.412422 8 H 3.498459 2.206592 4.858418 3.761205 1.105485 9 H 3.808425 3.158868 4.310104 3.436897 2.233767 10 H 3.301030 3.763905 2.448053 2.220205 3.446995 11 C 1.333254 2.514787 2.704442 2.502110 3.785438 12 H 2.131502 2.812857 3.780210 3.501133 4.267505 13 H 2.122998 3.504045 2.544097 2.780716 4.626890 14 C 2.523028 1.332213 4.657273 3.753456 2.501766 15 H 2.816537 2.128256 4.981706 4.243132 3.511486 16 H 3.519240 2.131056 5.581807 4.603978 2.764425 17 O 2.945806 2.434287 3.714865 2.729356 1.409843 18 O 2.847308 3.327756 3.194949 2.753910 3.387629 19 S 2.625505 3.031762 2.522740 1.903908 2.629174 6 7 8 9 10 6 C 0.000000 7 C 1.337145 0.000000 8 H 2.209168 3.372817 0.000000 9 H 1.082777 2.159039 2.477307 0.000000 10 H 2.153693 1.083735 4.332511 2.600011 0.000000 11 C 4.100072 3.615658 4.669725 5.074239 4.311965 12 H 4.766989 4.492533 4.978989 5.669713 5.230332 13 H 4.785751 4.039809 5.589110 5.783398 4.556179 14 C 3.378925 3.966147 2.658478 3.964809 4.920984 15 H 4.260215 4.639964 3.742088 4.874147 5.521026 16 H 3.741094 4.603251 2.462230 4.096297 5.556478 17 O 2.439027 2.908666 2.004303 3.223249 3.904349 18 O 4.199643 3.925841 4.185651 5.222090 4.790097 19 S 3.070521 2.736419 3.552614 4.054162 3.554183 11 12 13 14 15 11 C 0.000000 12 H 1.077431 0.000000 13 H 1.076721 1.794320 0.000000 14 C 3.047405 2.851329 4.123523 0.000000 15 H 2.848509 2.298618 3.884178 1.084008 0.000000 16 H 4.124243 3.881654 5.199572 1.081720 1.808143 17 O 4.106812 4.694174 4.768585 3.468041 4.384150 18 O 3.324012 3.955867 3.561255 4.288860 4.747888 19 S 3.559123 4.392305 3.859567 4.257624 4.922046 16 17 18 19 16 H 0.000000 17 O 3.774335 0.000000 18 O 4.972018 2.440954 0.000000 19 S 4.894689 1.693616 1.449360 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 0.712011 -0.906763 -0.569305 2 6 0 1.359076 0.050648 0.394253 3 1 0 -0.894725 -0.886103 -2.060846 4 6 0 -0.462871 -0.275623 -1.256374 5 6 0 0.514575 1.302703 0.643941 6 6 0 0.475544 1.875745 -0.751852 7 6 0 -0.100289 1.104932 -1.680410 8 1 0 0.960713 1.973267 1.401175 9 1 0 0.838373 2.885269 -0.898898 10 1 0 -0.298044 1.399206 -2.704508 11 6 0 1.071033 -2.180788 -0.729081 12 1 0 1.897107 -2.642444 -0.213976 13 1 0 0.528007 -2.872086 -1.350820 14 6 0 2.516127 -0.149371 1.023552 15 1 0 3.123940 -1.035304 0.879472 16 1 0 2.944291 0.551480 1.727543 17 8 0 -0.760981 0.978474 1.149401 18 8 0 -1.614081 -1.305095 1.023740 19 16 0 -1.663150 -0.105576 0.211712 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3735224 1.1505466 0.9883692 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 354.5052881216 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: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\exo\product\minimum 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994667 0.062589 0.053470 -0.062143 Ang= 11.84 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) = -0.235460742752E-01 A.U. after 16 cycles NFock= 15 Conv=0.40D-08 -V/T= 0.9993 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 0.008992447 -0.010865794 -0.006990295 2 6 0.003196803 0.016975661 -0.010425347 3 1 -0.001509007 0.001885629 -0.000778494 4 6 -0.003594858 -0.000205456 -0.008984836 5 6 0.027107466 -0.004688655 0.012169204 6 6 -0.019882943 -0.015313959 -0.000902506 7 6 -0.004331367 0.004503394 0.004384476 8 1 -0.002314458 -0.002794982 -0.002945785 9 1 0.000618112 0.001116244 0.000915355 10 1 0.001581439 0.000059054 0.000647336 11 6 -0.001364002 0.000222567 -0.000526780 12 1 0.001377880 -0.000569298 -0.000811628 13 1 0.000427654 0.001575494 0.002680566 14 6 0.001769837 0.001419758 0.001836221 15 1 -0.000429290 -0.001303457 0.000539851 16 1 -0.000139163 0.000955470 -0.000261556 17 8 -0.006379205 -0.008264883 0.004181395 18 8 -0.001242659 0.013996989 -0.001896677 19 16 -0.003884687 0.001296226 0.007169500 ------------------------------------------------------------------- Cartesian Forces: Max 0.027107466 RMS 0.007006749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011187258 RMS 0.004039739 Search for a local minimum. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 11 10 DE= 3.06D-03 DEPred=-6.59D-03 R=-4.64D-01 Trust test=-4.64D-01 RLast= 7.67D-01 DXMaxT set to 7.36D-01 ITU= -1 1 1 0 0 0 0 0 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.61995. Iteration 1 RMS(Cart)= 0.08028565 RMS(Int)= 0.00315426 Iteration 2 RMS(Cart)= 0.00453305 RMS(Int)= 0.00065338 Iteration 3 RMS(Cart)= 0.00000889 RMS(Int)= 0.00065334 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065334 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84325 -0.00608 -0.03335 0.00000 -0.03352 2.80973 R2 2.83506 0.01051 0.00965 0.00000 0.00948 2.84454 R3 2.51948 0.00125 0.00138 0.00000 0.00138 2.52087 R4 2.89268 0.00920 -0.02715 0.00000 -0.02707 2.86561 R5 2.51752 0.00021 0.00465 0.00000 0.00465 2.52217 R6 2.07557 0.00154 -0.00661 0.00000 -0.00661 2.06895 R7 2.81385 0.00501 -0.01053 0.00000 -0.01072 2.80314 R8 3.59786 -0.00621 0.03965 0.00000 0.03951 3.63738 R9 2.85226 0.00525 -0.01169 0.00000 -0.01179 2.84047 R10 2.08906 0.00304 -0.00468 0.00000 -0.00468 2.08438 R11 2.66422 0.00774 0.05190 0.00000 0.05232 2.71654 R12 2.52684 0.00517 0.01671 0.00000 0.01638 2.54322 R13 2.04615 -0.00067 -0.00230 0.00000 -0.00230 2.04385 R14 2.04796 0.00002 0.00286 0.00000 0.00286 2.05082 R15 2.03605 0.00153 0.00395 0.00000 0.00395 2.04000 R16 2.03471 0.00212 0.00602 0.00000 0.00602 2.04073 R17 2.04848 -0.00114 -0.00191 0.00000 -0.00191 2.04657 R18 2.04415 -0.00075 -0.00124 0.00000 -0.00124 2.04291 R19 3.20047 0.01042 -0.01187 0.00000 -0.01133 3.18914 R20 2.73889 0.00975 0.01443 0.00000 0.01443 2.75332 A1 1.94162 0.00337 0.02980 0.00000 0.03093 1.97255 A2 2.17609 -0.00126 -0.02155 0.00000 -0.02156 2.15453 A3 2.16277 -0.00206 -0.01649 0.00000 -0.01636 2.14641 A4 1.96891 -0.00241 -0.00482 0.00000 -0.00439 1.96452 A5 2.19013 -0.00119 0.01127 0.00000 0.01106 2.20119 A6 2.12341 0.00371 -0.00745 0.00000 -0.00759 2.11582 A7 1.99273 0.00110 0.00001 0.00000 0.00034 1.99306 A8 1.90686 0.00259 0.03513 0.00000 0.03679 1.94364 A9 1.74989 0.00222 -0.05000 0.00000 -0.05113 1.69877 A10 1.98503 -0.00168 0.01512 0.00000 0.01472 1.99976 A11 1.94609 -0.00399 0.01079 0.00000 0.01134 1.95743 A12 1.86532 0.00017 -0.02216 0.00000 -0.02241 1.84292 A13 1.74565 0.01119 0.10994 0.00000 0.11164 1.85729 A14 1.96625 0.00094 0.00390 0.00000 0.00563 1.97188 A15 1.94929 -0.00427 -0.06150 0.00000 -0.06300 1.88629 A16 1.99718 -0.00108 0.00782 0.00000 0.00930 2.00649 A17 1.97737 -0.00897 -0.08120 0.00000 -0.08221 1.89516 A18 1.83283 0.00186 0.00977 0.00000 0.01017 1.84300 A19 2.02024 -0.00431 -0.01185 0.00000 -0.01037 2.00987 A20 2.06111 0.00346 0.00656 0.00000 0.00597 2.06707 A21 2.19871 0.00124 0.00694 0.00000 0.00634 2.20505 A22 2.02815 0.00194 0.02123 0.00000 0.02273 2.05088 A23 2.06738 -0.00069 -0.01257 0.00000 -0.01303 2.05435 A24 2.18740 -0.00126 -0.00923 0.00000 -0.00968 2.17773 A25 2.16351 -0.00125 -0.00323 0.00000 -0.00318 2.16032 A26 2.14946 0.00109 0.00488 0.00000 0.00493 2.15439 A27 1.96887 0.00024 -0.00089 0.00000 -0.00083 1.96803 A28 2.14946 0.00034 0.00125 0.00000 0.00125 2.15071 A29 2.15786 0.00006 0.00122 0.00000 0.00122 2.15908 A30 1.97586 -0.00040 -0.00247 0.00000 -0.00247 1.97339 A31 2.01601 0.00461 0.03804 0.00000 0.03907 2.05509 A32 1.71961 -0.00569 -0.02738 0.00000 -0.02718 1.69244 A33 1.91426 -0.00230 -0.03806 0.00000 -0.03864 1.87563 A34 1.77370 0.00749 0.09951 0.00000 0.09954 1.87323 D1 0.20048 -0.00484 -0.00692 0.00000 -0.00706 0.19342 D2 -2.98212 -0.00169 -0.02720 0.00000 -0.02762 -3.00975 D3 -2.86456 -0.00534 0.06169 0.00000 0.06184 -2.80272 D4 0.23602 -0.00220 0.04142 0.00000 0.04128 0.27729 D5 3.01458 -0.00066 -0.01600 0.00000 -0.01529 2.99928 D6 0.76977 -0.00147 -0.07009 0.00000 -0.06925 0.70052 D7 -1.18621 -0.00353 -0.03274 0.00000 -0.03238 -1.21859 D8 -0.20287 -0.00012 -0.08466 0.00000 -0.08411 -0.28698 D9 -2.44768 -0.00093 -0.13875 0.00000 -0.13807 -2.58575 D10 1.87953 -0.00299 -0.10140 0.00000 -0.10120 1.77833 D11 -0.05333 0.00042 0.00139 0.00000 0.00074 -0.05260 D12 3.02843 0.00233 0.02725 0.00000 0.02659 3.05503 D13 -3.10893 -0.00038 0.07378 0.00000 0.07444 -3.03449 D14 -0.02716 0.00153 0.09964 0.00000 0.10030 0.07314 D15 -1.07830 0.00535 0.07853 0.00000 0.07648 -1.00182 D16 3.07684 -0.00055 -0.01315 0.00000 -0.01331 3.06353 D17 1.01890 -0.00064 0.01205 0.00000 0.01197 1.03088 D18 2.10253 0.00246 0.09704 0.00000 0.09541 2.19794 D19 -0.02553 -0.00344 0.00535 0.00000 0.00563 -0.01990 D20 -2.08346 -0.00352 0.03055 0.00000 0.03091 -2.05255 D21 0.02339 -0.00088 0.00844 0.00000 0.00861 0.03200 D22 -3.11812 -0.00110 0.00708 0.00000 0.00725 -3.11087 D23 3.12056 0.00237 -0.01332 0.00000 -0.01348 3.10708 D24 -0.02094 0.00216 -0.01468 0.00000 -0.01485 -0.03579 D25 -0.85101 0.00200 0.03387 0.00000 0.03408 -0.81694 D26 2.26776 0.00126 0.07887 0.00000 0.07903 2.34679 D27 -3.10008 -0.00034 -0.01257 0.00000 -0.01220 -3.11228 D28 0.01869 -0.00107 0.03244 0.00000 0.03275 0.05144 D29 1.02778 0.00572 -0.01975 0.00000 -0.01977 1.00801 D30 -2.13663 0.00499 0.02525 0.00000 0.02518 -2.11145 D31 1.11556 -0.00024 0.00256 0.00000 0.00286 1.11842 D32 -0.72865 -0.00549 -0.08479 0.00000 -0.08453 -0.81318 D33 -3.05158 0.00051 -0.02059 0.00000 -0.02049 -3.07207 D34 1.38740 -0.00473 -0.10795 0.00000 -0.10788 1.27951 D35 -0.87235 -0.00405 -0.01026 0.00000 -0.01039 -0.88274 D36 -2.71657 -0.00930 -0.09761 0.00000 -0.09778 -2.81435 D37 1.07394 -0.00739 -0.13055 0.00000 -0.12929 0.94465 D38 -2.14746 -0.00234 -0.09997 0.00000 -0.09850 -2.24596 D39 -3.10337 0.00030 -0.03750 0.00000 -0.03815 -3.14151 D40 -0.04159 0.00536 -0.00692 0.00000 -0.00735 -0.04894 D41 -1.00277 -0.00502 -0.07822 0.00000 -0.07933 -1.08210 D42 2.05901 0.00003 -0.04764 0.00000 -0.04854 2.01047 D43 -0.96271 -0.00009 -0.01457 0.00000 -0.01391 -0.97662 D44 0.99254 0.00575 0.03926 0.00000 0.03879 1.03133 D45 -3.09906 0.00001 0.00801 0.00000 0.00772 -3.09133 D46 -0.13376 0.00584 0.09239 0.00000 0.09261 -0.04115 D47 3.03243 0.00661 0.04387 0.00000 0.04416 3.07659 D48 3.09486 0.00024 0.05909 0.00000 0.05911 -3.12922 D49 -0.02214 0.00102 0.01057 0.00000 0.01066 -0.01149 D50 -0.07328 -0.00106 -0.00594 0.00000 -0.00597 -0.07925 D51 1.88569 -0.00324 -0.03192 0.00000 -0.03135 1.85433 Item Value Threshold Converged? Maximum Force 0.011187 0.000450 NO RMS Force 0.004040 0.000300 NO Maximum Displacement 0.346013 0.001800 NO RMS Displacement 0.079231 0.001200 NO Predicted change in Energy=-1.960548D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.852621 1.405756 0.102180 2 6 0 1.325783 0.136027 -0.509877 3 1 0 -0.831715 2.168645 1.283848 4 6 0 -0.521278 1.291721 0.706513 5 6 0 0.224470 -0.899984 -0.625242 6 6 0 -0.301616 -1.117382 0.765913 7 6 0 -0.696942 -0.003044 1.408703 8 1 0 0.547470 -1.815329 -1.149111 9 1 0 -0.372738 -2.130763 1.137086 10 1 0 -1.153454 0.014708 2.393105 11 6 0 1.496369 2.567319 -0.023823 12 1 0 2.438188 2.678684 -0.539516 13 1 0 1.113955 3.503692 0.354546 14 6 0 2.549153 -0.098265 -0.989286 15 1 0 3.350437 0.629376 -0.952275 16 1 0 2.843901 -1.029730 -1.452097 17 8 0 -0.828015 -0.344255 -1.431428 18 8 0 -1.009444 2.151300 -1.849652 19 16 0 -1.501386 1.123610 -0.941532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486845 0.000000 3 H 2.194385 3.464648 0.000000 4 C 1.505265 2.495370 1.094843 0.000000 5 C 2.498029 1.516416 3.765187 2.670821 0.000000 6 C 2.852898 2.418078 3.368566 2.419827 1.503110 7 C 2.468373 2.791363 2.179446 1.483356 2.406332 8 H 3.469039 2.195947 4.867596 3.773503 1.103007 9 H 3.883233 3.276553 4.326327 3.452659 2.230981 10 H 3.347788 3.819508 2.444057 2.207941 3.441766 11 C 1.333986 2.485263 2.699800 2.496286 3.741874 12 H 2.132169 2.775505 3.778500 3.497813 4.208891 13 H 2.129160 3.483284 2.536057 2.773208 4.598209 14 C 2.516267 1.334676 4.662219 3.772976 2.485846 15 H 2.820236 2.130336 4.985980 4.263855 3.495363 16 H 3.508926 2.133412 5.587947 4.623112 2.749898 17 O 2.870371 2.391397 3.699650 2.709484 1.437531 18 O 2.798708 3.362977 3.138584 2.740650 3.511703 19 S 2.590422 3.025646 2.548112 1.924818 2.678348 6 7 8 9 10 6 C 0.000000 7 C 1.345813 0.000000 8 H 2.208028 3.372736 0.000000 9 H 1.081558 2.169348 2.484548 0.000000 10 H 2.157548 1.085249 4.334682 2.605791 0.000000 11 C 4.175339 3.670084 4.623233 5.187798 4.402150 12 H 4.860123 4.562485 4.913510 5.817481 5.347610 13 H 4.850504 4.085070 5.556426 5.879601 4.633560 14 C 3.499458 4.036899 2.642081 4.146077 5.016237 15 H 4.397820 4.728155 3.724507 5.083880 5.643972 16 H 3.849873 4.666458 2.445928 4.273513 5.644047 17 O 2.388123 2.863556 2.033647 3.161670 3.855103 18 O 4.245761 3.918639 4.318435 5.259474 4.752552 19 S 3.062166 2.727652 3.588629 4.023114 3.531363 11 12 13 14 15 11 C 0.000000 12 H 1.079521 0.000000 13 H 1.079906 1.798215 0.000000 14 C 3.024204 2.815324 4.103628 0.000000 15 H 2.838171 2.280840 3.869280 1.082999 0.000000 16 H 4.098118 3.840539 5.177700 1.081063 1.805279 17 O 3.982635 4.538916 4.665582 3.414860 4.317061 18 O 3.128230 3.725689 3.346084 4.297021 4.704265 19 S 3.451524 4.254423 3.766247 4.231090 4.876943 16 17 18 19 16 H 0.000000 17 O 3.735408 0.000000 18 O 5.012511 2.536853 0.000000 19 S 4.876378 1.687618 1.456995 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 0.607353 -0.875127 -0.676656 2 6 0 1.403982 -0.070465 0.286988 3 1 0 -1.066911 -0.636155 -2.074890 4 6 0 -0.552123 -0.114146 -1.261758 5 6 0 0.720995 1.230121 0.663183 6 6 0 0.488199 1.974751 -0.621601 7 6 0 -0.178610 1.288390 -1.567904 8 1 0 1.267657 1.795611 1.436490 9 1 0 0.818953 3.002319 -0.688480 10 1 0 -0.480675 1.692763 -2.528636 11 6 0 0.790158 -2.182196 -0.870744 12 1 0 1.560332 -2.759586 -0.382053 13 1 0 0.162015 -2.782076 -1.512443 14 6 0 2.559555 -0.432693 0.848060 15 1 0 3.059334 -1.367649 0.626779 16 1 0 3.093462 0.173255 1.566717 17 8 0 -0.554073 0.912049 1.245874 18 8 0 -1.635424 -1.360338 0.925621 19 16 0 -1.620954 -0.027748 0.336697 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3583627 1.1819968 0.9827275 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 354.6186494659 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 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\exo\product\minimum 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999228 0.019695 0.018905 -0.028261 Ang= 4.50 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997897 -0.042618 -0.035189 0.033863 Ang= -7.43 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) = -0.282004353170E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9992 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 0.004230923 -0.001357777 -0.002483959 2 6 0.008020963 0.006424773 -0.005655573 3 1 -0.001630137 0.002069855 -0.000096652 4 6 0.001106351 -0.003794966 -0.013788467 5 6 0.005457332 0.000150629 0.003998327 6 6 -0.008807276 -0.000556353 0.004559466 7 6 -0.003815731 -0.003538223 0.001621919 8 1 -0.003378937 -0.002749902 -0.003537585 9 1 0.000206412 0.001396260 0.001416519 10 1 0.001251378 -0.000903520 0.000386711 11 6 0.001166355 0.003651300 0.002950224 12 1 0.000812742 -0.000420223 0.000075152 13 1 0.000290769 0.000389322 0.000750053 14 6 0.000985936 0.002023432 0.002687794 15 1 -0.000177414 -0.000705790 0.000422894 16 1 -0.000257751 0.000523401 -0.000198137 17 8 -0.004024041 -0.008241672 -0.001722378 18 8 -0.003153473 0.003150280 0.002088916 19 16 0.001715599 0.002489175 0.006524776 ------------------------------------------------------------------- Cartesian Forces: Max 0.013788467 RMS 0.003722499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012315939 RMS 0.002529567 Search for a local minimum. Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 10 12 ITU= 0 -1 1 1 0 0 0 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00244 0.00375 0.01089 0.01328 0.01593 Eigenvalues --- 0.01624 0.01769 0.02169 0.02300 0.02710 Eigenvalues --- 0.02925 0.03674 0.04178 0.04437 0.04825 Eigenvalues --- 0.06005 0.07489 0.08461 0.08559 0.08765 Eigenvalues --- 0.09923 0.10651 0.10723 0.11236 0.13764 Eigenvalues --- 0.14722 0.16238 0.16667 0.17877 0.18372 Eigenvalues --- 0.22114 0.26080 0.26730 0.26880 0.26962 Eigenvalues --- 0.27148 0.27880 0.28107 0.28567 0.28911 Eigenvalues --- 0.29374 0.31495 0.39576 0.40679 0.45942 Eigenvalues --- 0.53019 0.56831 0.59010 0.72294 0.76598 Eigenvalues --- 0.82216 RFO step: Lambda=-1.56520013D-02 EMin= 2.43797913D-03 Quartic linear search produced a step of 0.00008. Iteration 1 RMS(Cart)= 0.11663695 RMS(Int)= 0.01035385 Iteration 2 RMS(Cart)= 0.01170467 RMS(Int)= 0.00307998 Iteration 3 RMS(Cart)= 0.00017032 RMS(Int)= 0.00307623 Iteration 4 RMS(Cart)= 0.00000033 RMS(Int)= 0.00307623 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80973 -0.00014 0.00000 0.05422 0.05578 2.86551 R2 2.84454 0.00483 0.00000 0.10005 0.10245 2.94699 R3 2.52087 0.00389 0.00000 0.00312 0.00312 2.52399 R4 2.86561 0.01232 0.00000 0.08328 0.08173 2.94735 R5 2.52217 -0.00086 0.00000 -0.01527 -0.01527 2.50690 R6 2.06895 0.00207 0.00000 0.05632 0.05632 2.12527 R7 2.80314 0.00346 0.00000 0.05930 0.05849 2.86163 R8 3.63738 -0.00620 0.00000 -0.16221 -0.16200 3.47538 R9 2.84047 0.00547 0.00000 0.07428 0.07548 2.91595 R10 2.08438 0.00297 0.00000 0.05059 0.05059 2.13497 R11 2.71654 0.00288 0.00000 -0.02024 -0.02162 2.69492 R12 2.54322 -0.00521 0.00000 -0.01362 -0.01312 2.53009 R13 2.04385 -0.00084 0.00000 -0.01584 -0.01584 2.02801 R14 2.05082 -0.00019 0.00000 -0.01440 -0.01440 2.03643 R15 2.04000 0.00063 0.00000 0.00507 0.00507 2.04507 R16 2.04073 0.00050 0.00000 -0.00113 -0.00113 2.03960 R17 2.04657 -0.00059 0.00000 -0.00770 -0.00770 2.03888 R18 2.04291 -0.00044 0.00000 -0.00092 -0.00092 2.04200 R19 3.18914 0.00538 0.00000 0.06638 0.06438 3.25351 R20 2.75332 -0.00014 0.00000 0.00874 0.00874 2.76206 A1 1.97255 -0.00090 0.00000 -0.07631 -0.07363 1.89892 A2 2.15453 0.00223 0.00000 0.06357 0.06049 2.21501 A3 2.14641 -0.00120 0.00000 0.02500 0.02156 2.16797 A4 1.96452 -0.00218 0.00000 -0.02050 -0.02107 1.94345 A5 2.20119 -0.00215 0.00000 -0.04369 -0.04524 2.15595 A6 2.11582 0.00441 0.00000 0.06923 0.06751 2.18332 A7 1.99306 -0.00169 0.00000 -0.05359 -0.05354 1.93952 A8 1.94364 0.00208 0.00000 0.06384 0.05991 2.00355 A9 1.69877 0.00577 0.00000 0.14656 0.14718 1.84595 A10 1.99976 -0.00125 0.00000 -0.07938 -0.07898 1.92077 A11 1.95743 -0.00200 0.00000 -0.02259 -0.02514 1.93229 A12 1.84292 -0.00202 0.00000 -0.01878 -0.02678 1.81614 A13 1.85729 0.00174 0.00000 0.05494 0.05461 1.91190 A14 1.97188 0.00114 0.00000 0.11543 0.11854 2.09042 A15 1.88629 0.00304 0.00000 0.11046 0.11130 1.99759 A16 2.00649 -0.00015 0.00000 -0.04587 -0.05981 1.94668 A17 1.89516 -0.00407 0.00000 -0.09437 -0.09912 1.79604 A18 1.84300 -0.00176 0.00000 -0.13956 -0.15140 1.69160 A19 2.00987 -0.00096 0.00000 -0.01393 -0.01290 1.99697 A20 2.06707 0.00216 0.00000 0.04031 0.03970 2.10678 A21 2.20505 -0.00114 0.00000 -0.02637 -0.02680 2.17825 A22 2.05088 0.00074 0.00000 -0.05778 -0.05866 1.99221 A23 2.05435 0.00067 0.00000 0.03691 0.03724 2.09159 A24 2.17773 -0.00140 0.00000 0.02132 0.02165 2.19938 A25 2.16032 -0.00064 0.00000 -0.01421 -0.01438 2.14595 A26 2.15439 0.00050 0.00000 0.00024 0.00008 2.15448 A27 1.96803 0.00017 0.00000 0.01489 0.01473 1.98276 A28 2.15071 0.00023 0.00000 0.01179 0.01178 2.16250 A29 2.15908 -0.00013 0.00000 -0.01060 -0.01061 2.14847 A30 1.97339 -0.00010 0.00000 -0.00119 -0.00120 1.97220 A31 2.05509 -0.00213 0.00000 -0.03608 -0.03750 2.01759 A32 1.69244 0.00000 0.00000 -0.01355 -0.01417 1.67826 A33 1.87563 -0.00061 0.00000 -0.03237 -0.03495 1.84068 A34 1.87323 0.00307 0.00000 0.19356 0.19445 2.06769 D1 0.19342 -0.00185 0.00000 -0.04373 -0.04240 0.15102 D2 -3.00975 -0.00014 0.00000 0.05262 0.05029 -2.95946 D3 -2.80272 -0.00263 0.00000 -0.13607 -0.13499 -2.93771 D4 0.27729 -0.00092 0.00000 -0.03972 -0.04230 0.23500 D5 2.99928 -0.00019 0.00000 -0.01065 -0.01028 2.98900 D6 0.70052 0.00118 0.00000 0.09204 0.09477 0.79529 D7 -1.21859 0.00017 0.00000 0.02723 0.02235 -1.19624 D8 -0.28698 0.00091 0.00000 0.08493 0.08328 -0.20370 D9 -2.58575 0.00228 0.00001 0.18763 0.18833 -2.39742 D10 1.77833 0.00127 0.00000 0.12282 0.11591 1.89424 D11 -0.05260 0.00001 0.00000 0.02088 0.02362 -0.02898 D12 3.05503 0.00108 0.00000 0.05699 0.05973 3.11476 D13 -3.03449 -0.00091 0.00000 -0.07281 -0.07555 -3.11004 D14 0.07314 0.00015 0.00000 -0.03670 -0.03944 0.03369 D15 -1.00182 0.00147 0.00000 0.00151 0.00361 -0.99821 D16 3.06353 -0.00044 0.00000 -0.06052 -0.05936 3.00416 D17 1.03088 -0.00087 0.00000 -0.02568 -0.02289 1.00799 D18 2.19794 0.00010 0.00000 -0.08519 -0.08625 2.11168 D19 -0.01990 -0.00181 0.00000 -0.14722 -0.14923 -0.16913 D20 -2.05255 -0.00224 0.00000 -0.11238 -0.11275 -2.16530 D21 0.03200 -0.00031 0.00000 -0.00015 -0.00075 0.03125 D22 -3.11087 -0.00044 0.00000 -0.00693 -0.00752 -3.11839 D23 3.10708 0.00130 0.00000 0.10057 0.10117 -3.07493 D24 -0.03579 0.00118 0.00000 0.09380 0.09440 0.05861 D25 -0.81694 -0.00225 0.00000 -0.10616 -0.10744 -0.92438 D26 2.34679 -0.00285 0.00000 -0.12788 -0.12970 2.21710 D27 -3.11228 -0.00066 0.00000 -0.01657 -0.01552 -3.12780 D28 0.05144 -0.00126 0.00000 -0.03828 -0.03777 0.01367 D29 1.00801 0.00418 0.00000 0.07721 0.07648 1.08449 D30 -2.11145 0.00358 0.00000 0.05549 0.05423 -2.05722 D31 1.11842 0.00095 0.00000 0.02156 0.02107 1.13949 D32 -0.81318 -0.00221 0.00000 -0.17376 -0.17356 -0.98674 D33 -3.07207 0.00139 0.00000 0.03120 0.03103 -3.04103 D34 1.27951 -0.00177 0.00001 -0.16412 -0.16359 1.11592 D35 -0.88274 -0.00285 0.00000 -0.09551 -0.09530 -0.97804 D36 -2.81435 -0.00601 0.00000 -0.29083 -0.28993 -3.10428 D37 0.94465 -0.00085 0.00001 -0.00381 -0.00510 0.93955 D38 -2.24596 0.00024 0.00000 -0.00438 -0.00595 -2.25191 D39 -3.14151 0.00191 0.00000 0.15817 0.15329 -2.98822 D40 -0.04894 0.00300 0.00000 0.15760 0.15244 0.10350 D41 -1.08210 -0.00329 0.00000 -0.11442 -0.11008 -1.19218 D42 2.01047 -0.00220 0.00000 -0.11500 -0.11093 1.89954 D43 -0.97662 0.00069 0.00000 0.01570 0.01665 -0.95996 D44 1.03133 0.00222 0.00000 0.08927 0.08154 1.11287 D45 -3.09133 -0.00128 0.00000 -0.10099 -0.08881 3.10304 D46 -0.04115 0.00075 0.00000 0.05041 0.04860 0.00746 D47 3.07659 0.00143 0.00000 0.07393 0.07259 -3.13401 D48 -3.12922 -0.00054 0.00000 0.04882 0.04730 -3.08192 D49 -0.01149 0.00013 0.00000 0.07234 0.07129 0.05980 D50 -0.07925 0.00001 0.00000 -0.01410 -0.01258 -0.09183 D51 1.85433 0.00012 0.00000 -0.00587 -0.00328 1.85106 Item Value Threshold Converged? Maximum Force 0.012316 0.000450 NO RMS Force 0.002530 0.000300 NO Maximum Displacement 0.713234 0.001800 NO RMS Displacement 0.118591 0.001200 NO Predicted change in Energy=-1.324147D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.928829 1.454125 0.002268 2 6 0 1.397467 0.141074 -0.594084 3 1 0 -0.837759 2.163126 1.158804 4 6 0 -0.511872 1.263403 0.567935 5 6 0 0.238962 -0.901510 -0.652816 6 6 0 -0.332466 -1.118561 0.764000 7 6 0 -0.711462 0.004828 1.386035 8 1 0 0.393449 -1.882007 -1.192408 9 1 0 -0.446087 -2.108120 1.163461 10 1 0 -1.127237 0.070448 2.378059 11 6 0 1.587871 2.615843 0.001944 12 1 0 2.576876 2.731471 -0.421927 13 1 0 1.189362 3.525888 0.423747 14 6 0 2.647509 -0.085448 -0.976107 15 1 0 3.447676 0.630820 -0.872308 16 1 0 2.969443 -1.016782 -1.419532 17 8 0 -0.901971 -0.475059 -1.394533 18 8 0 -1.386872 2.198397 -1.736867 19 16 0 -1.595960 1.020150 -0.897614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516364 0.000000 3 H 2.227350 3.486767 0.000000 4 C 1.559478 2.501097 1.124647 0.000000 5 C 2.540486 1.559668 3.719313 2.596312 0.000000 6 C 2.964762 2.534510 3.343750 2.396744 1.543052 7 C 2.589561 2.896034 2.173899 1.514310 2.425215 8 H 3.583805 2.336429 4.838096 3.716452 1.129778 9 H 3.991034 3.398018 4.289170 3.424346 2.285621 10 H 3.433125 3.900353 2.439197 2.253522 3.463727 11 C 1.335637 2.552643 2.725245 2.560930 3.823616 12 H 2.127820 2.851456 3.805451 3.560255 4.326396 13 H 2.130194 3.540658 2.550813 2.834401 4.654472 14 C 2.506265 1.326597 4.664871 3.766318 2.563508 15 H 2.790575 2.126175 4.983807 4.260573 3.562592 16 H 3.505853 2.119694 5.590565 4.611813 2.838427 17 O 3.004102 2.511523 3.672012 2.650605 1.426090 18 O 2.990151 3.645692 2.947487 2.636656 3.664414 19 S 2.715268 3.134567 2.471866 1.839091 2.668266 6 7 8 9 10 6 C 0.000000 7 C 1.338868 0.000000 8 H 2.222011 3.380731 0.000000 9 H 1.073175 2.141147 2.511188 0.000000 10 H 2.156523 1.077630 4.344284 2.585609 0.000000 11 C 4.267810 3.744334 4.804558 5.272754 4.415514 12 H 4.969250 4.638586 5.161897 5.922280 5.351768 13 H 4.899249 4.115458 5.700067 5.913030 4.596306 14 C 3.602159 4.107377 2.890536 4.270748 5.052073 15 H 4.475189 4.773930 3.968006 5.177600 5.639923 16 H 3.959896 4.739615 2.726893 4.419131 5.690919 17 O 2.323294 2.828099 1.923141 3.068884 3.818477 18 O 4.285828 3.875622 4.485050 5.276653 4.639848 19 S 2.988556 2.651089 3.530887 3.918713 3.442625 11 12 13 14 15 11 C 0.000000 12 H 1.082205 0.000000 13 H 1.079310 1.808718 0.000000 14 C 3.062089 2.871783 4.138543 0.000000 15 H 2.857185 2.318161 3.893734 1.078926 0.000000 16 H 4.138272 3.898554 5.215575 1.080579 1.800765 17 O 4.207509 4.830132 4.866969 3.595231 4.518309 18 O 3.470853 4.210052 3.614895 4.697971 5.155348 19 S 3.673176 4.535137 3.972750 4.385834 5.058704 16 17 18 19 16 H 0.000000 17 O 3.909211 0.000000 18 O 5.423611 2.738556 0.000000 19 S 5.026370 1.721684 1.461619 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 0.860670 -0.911683 -0.491277 2 6 0 1.478466 0.168665 0.375058 3 1 0 -0.877891 -1.075166 -1.873944 4 6 0 -0.467537 -0.368169 -1.101548 5 6 0 0.506621 1.374737 0.558010 6 6 0 0.118514 1.939263 -0.824630 7 6 0 -0.377667 1.030921 -1.673916 8 1 0 0.766940 2.199745 1.284642 9 1 0 0.208077 2.988171 -1.033142 10 1 0 -0.700511 1.218462 -2.684800 11 6 0 1.316935 -2.153967 -0.671495 12 1 0 2.227783 -2.518599 -0.214804 13 1 0 0.817220 -2.888005 -1.284996 14 6 0 2.705777 0.095723 0.873303 15 1 0 3.383775 -0.722339 0.685754 16 1 0 3.131719 0.860244 1.507126 17 8 0 -0.755232 1.034758 1.128863 18 8 0 -1.703187 -1.525952 0.919505 19 16 0 -1.633777 -0.199119 0.310387 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3664102 1.1102947 0.9058688 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 350.4112477485 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: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\exo\product\minimum 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995118 0.054701 0.014464 -0.080867 Ang= 11.33 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) = -0.197451420928E-01 A.U. after 16 cycles NFock= 15 Conv=0.52D-08 -V/T= 0.9994 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 -0.024140240 -0.027251364 0.003196564 2 6 -0.030127350 0.008297313 0.007702983 3 1 0.003811242 -0.004462441 -0.006793640 4 6 0.019702930 0.012391278 0.016732754 5 6 0.003567704 -0.012992422 0.010524204 6 6 0.011441615 0.005036799 -0.005599326 7 6 0.011001805 0.010663400 -0.013505066 8 1 0.013614080 0.008121818 0.005951002 9 1 0.002524377 -0.003682313 -0.001709055 10 1 -0.001369571 0.001651797 0.000241168 11 6 -0.004107745 -0.010114017 0.002028669 12 1 -0.001095323 0.000401199 -0.000304579 13 1 -0.000161930 0.000341865 -0.000296177 14 6 -0.000163657 -0.007292600 -0.001811327 15 1 0.000436176 0.001609131 -0.000631832 16 1 0.000770107 -0.000857309 -0.000212868 17 8 -0.000620819 0.024275807 -0.007785475 18 8 0.002203139 -0.007552793 -0.001443934 19 16 -0.007286541 0.001414853 -0.006284067 ------------------------------------------------------------------- Cartesian Forces: Max 0.030127350 RMS 0.009805079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034595397 RMS 0.006864707 Search for a local minimum. Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 10 13 12 DE= 8.46D-03 DEPred=-1.32D-02 R=-6.39D-01 Trust test=-6.39D-01 RLast= 8.32D-01 DXMaxT set to 3.68D-01 ITU= -1 0 -1 1 1 0 0 0 0 0 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.68087. Iteration 1 RMS(Cart)= 0.07912491 RMS(Int)= 0.00399484 Iteration 2 RMS(Cart)= 0.00490729 RMS(Int)= 0.00066193 Iteration 3 RMS(Cart)= 0.00001678 RMS(Int)= 0.00066185 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066185 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86551 -0.01957 -0.03798 0.00000 -0.03838 2.82713 R2 2.94699 -0.03460 -0.06975 0.00000 -0.07031 2.87667 R3 2.52399 -0.01080 -0.00212 0.00000 -0.00212 2.52186 R4 2.94735 -0.03210 -0.05565 0.00000 -0.05532 2.89202 R5 2.50690 0.00286 0.01039 0.00000 0.01039 2.51730 R6 2.12527 -0.00824 -0.03835 0.00000 -0.03835 2.08693 R7 2.86163 -0.01347 -0.03983 0.00000 -0.03964 2.82199 R8 3.47538 0.00820 0.11030 0.00000 0.11030 3.58567 R9 2.91595 -0.01399 -0.05139 0.00000 -0.05166 2.86429 R10 2.13497 -0.00803 -0.03445 0.00000 -0.03445 2.10053 R11 2.69492 0.01056 0.01472 0.00000 0.01501 2.70993 R12 2.53009 0.00397 0.00894 0.00000 0.00886 2.53895 R13 2.02801 0.00249 0.01079 0.00000 0.01079 2.03879 R14 2.03643 0.00085 0.00980 0.00000 0.00980 2.04623 R15 2.04507 -0.00084 -0.00345 0.00000 -0.00345 2.04162 R16 2.03960 0.00023 0.00077 0.00000 0.00077 2.04037 R17 2.03888 0.00133 0.00524 0.00000 0.00524 2.04412 R18 2.04200 0.00106 0.00062 0.00000 0.00062 2.04262 R19 3.25351 -0.00621 -0.04383 0.00000 -0.04337 3.21014 R20 2.76206 -0.00494 -0.00595 0.00000 -0.00595 2.75611 A1 1.89892 0.00944 0.05013 0.00000 0.04961 1.94853 A2 2.21501 -0.00361 -0.04118 0.00000 -0.04058 2.17443 A3 2.16797 -0.00583 -0.01468 0.00000 -0.01392 2.15405 A4 1.94345 0.00365 0.01435 0.00000 0.01451 1.95795 A5 2.15595 0.00536 0.03080 0.00000 0.03116 2.18711 A6 2.18332 -0.00902 -0.04596 0.00000 -0.04564 2.13768 A7 1.93952 0.00402 0.03645 0.00000 0.03648 1.97601 A8 2.00355 -0.01016 -0.04079 0.00000 -0.04005 1.96350 A9 1.84595 -0.00418 -0.10021 0.00000 -0.10043 1.74552 A10 1.92077 0.00375 0.05378 0.00000 0.05373 1.97451 A11 1.93229 -0.00131 0.01711 0.00000 0.01769 1.94998 A12 1.81614 0.00781 0.01823 0.00000 0.02006 1.83620 A13 1.91190 -0.00621 -0.03718 0.00000 -0.03722 1.87468 A14 2.09042 -0.00471 -0.08071 0.00000 -0.08155 2.00887 A15 1.99759 -0.00823 -0.07578 0.00000 -0.07607 1.92152 A16 1.94668 0.00556 0.04072 0.00000 0.04387 1.99055 A17 1.79604 0.00907 0.06749 0.00000 0.06866 1.86470 A18 1.69160 0.00792 0.10308 0.00000 0.10570 1.79731 A19 1.99697 -0.00251 0.00878 0.00000 0.00857 2.00554 A20 2.10678 -0.00262 -0.02703 0.00000 -0.02691 2.07987 A21 2.17825 0.00515 0.01825 0.00000 0.01834 2.19659 A22 1.99221 0.00272 0.03994 0.00000 0.04017 2.03238 A23 2.09159 -0.00310 -0.02536 0.00000 -0.02545 2.06614 A24 2.19938 0.00039 -0.01474 0.00000 -0.01483 2.18455 A25 2.14595 0.00036 0.00979 0.00000 0.00982 2.15577 A26 2.15448 -0.00007 -0.00006 0.00000 -0.00002 2.15446 A27 1.98276 -0.00029 -0.01003 0.00000 -0.00999 1.97277 A28 2.16250 -0.00098 -0.00802 0.00000 -0.00802 2.15448 A29 2.14847 0.00093 0.00722 0.00000 0.00722 2.15569 A30 1.97220 0.00006 0.00081 0.00000 0.00082 1.97301 A31 2.01759 0.00295 0.02553 0.00000 0.02585 2.04343 A32 1.67826 -0.00395 0.00965 0.00000 0.00982 1.68808 A33 1.84068 0.00240 0.02379 0.00000 0.02431 1.86499 A34 2.06769 -0.00560 -0.13240 0.00000 -0.13261 1.93508 D1 0.15102 -0.00102 0.02887 0.00000 0.02858 0.17960 D2 -2.95946 -0.00036 -0.03424 0.00000 -0.03373 -2.99320 D3 -2.93771 -0.00072 0.09191 0.00000 0.09171 -2.84600 D4 0.23500 -0.00007 0.02880 0.00000 0.02939 0.26439 D5 2.98900 0.00122 0.00700 0.00000 0.00693 2.99593 D6 0.79529 0.00091 -0.06453 0.00000 -0.06511 0.73018 D7 -1.19624 -0.00071 -0.01522 0.00000 -0.01416 -1.21040 D8 -0.20370 0.00100 -0.05670 0.00000 -0.05636 -0.26006 D9 -2.39742 0.00069 -0.12823 0.00000 -0.12839 -2.52581 D10 1.89424 -0.00093 -0.07892 0.00000 -0.07745 1.81679 D11 -0.02898 0.00074 -0.01608 0.00000 -0.01668 -0.04565 D12 3.11476 -0.00030 -0.04067 0.00000 -0.04126 3.07350 D13 -3.11004 0.00064 0.05144 0.00000 0.05203 -3.05801 D14 0.03369 -0.00040 0.02686 0.00000 0.02745 0.06114 D15 -0.99821 -0.00098 -0.00246 0.00000 -0.00294 -1.00116 D16 3.00416 0.00178 0.04042 0.00000 0.04019 3.04436 D17 1.00799 0.00129 0.01558 0.00000 0.01504 1.02302 D18 2.11168 -0.00133 0.05873 0.00000 0.05894 2.17062 D19 -0.16913 0.00142 0.10160 0.00000 0.10208 -0.06705 D20 -2.16530 0.00093 0.07677 0.00000 0.07692 -2.08838 D21 0.03125 -0.00114 0.00051 0.00000 0.00065 0.03190 D22 -3.11839 -0.00047 0.00512 0.00000 0.00526 -3.11313 D23 -3.07493 -0.00067 -0.06889 0.00000 -0.06902 3.13923 D24 0.05861 0.00000 -0.06427 0.00000 -0.06441 -0.00580 D25 -0.92438 0.00355 0.07315 0.00000 0.07345 -0.85093 D26 2.21710 0.00262 0.08831 0.00000 0.08871 2.30581 D27 -3.12780 0.00299 0.01057 0.00000 0.01035 -3.11745 D28 0.01367 0.00207 0.02572 0.00000 0.02561 0.03929 D29 1.08449 -0.00161 -0.05207 0.00000 -0.05198 1.03251 D30 -2.05722 -0.00253 -0.03692 0.00000 -0.03671 -2.09394 D31 1.13949 -0.00696 -0.01434 0.00000 -0.01431 1.12518 D32 -0.98674 -0.00008 0.11817 0.00000 0.11808 -0.86866 D33 -3.04103 -0.00538 -0.02113 0.00000 -0.02112 -3.06215 D34 1.11592 0.00150 0.11139 0.00000 0.11126 1.22719 D35 -0.97804 0.00278 0.06489 0.00000 0.06490 -0.91315 D36 -3.10428 0.00966 0.19740 0.00000 0.19728 -2.90700 D37 0.93955 -0.00032 0.00347 0.00000 0.00380 0.94335 D38 -2.25191 0.00033 0.00405 0.00000 0.00440 -2.24751 D39 -2.98822 -0.00759 -0.10437 0.00000 -0.10341 -3.09163 D40 0.10350 -0.00695 -0.10379 0.00000 -0.10280 0.00070 D41 -1.19218 0.00727 0.07495 0.00000 0.07418 -1.11801 D42 1.89954 0.00792 0.07553 0.00000 0.07478 1.97432 D43 -0.95996 0.00063 -0.01134 0.00000 -0.01158 -0.97154 D44 1.11287 -0.00525 -0.05552 0.00000 -0.05397 1.05889 D45 3.10304 0.00516 0.06047 0.00000 0.05801 -3.12213 D46 0.00746 -0.00061 -0.03309 0.00000 -0.03275 -0.02529 D47 -3.13401 0.00038 -0.04942 0.00000 -0.04917 3.10000 D48 -3.08192 -0.00102 -0.03221 0.00000 -0.03188 -3.11380 D49 0.05980 -0.00003 -0.04854 0.00000 -0.04831 0.01149 D50 -0.09183 0.00354 0.00856 0.00000 0.00828 -0.08355 D51 1.85106 0.00208 0.00223 0.00000 0.00168 1.85274 Item Value Threshold Converged? Maximum Force 0.034595 0.000450 NO RMS Force 0.006865 0.000300 NO Maximum Displacement 0.480435 0.001800 NO RMS Displacement 0.080328 0.001200 NO Predicted change in Energy=-2.205821D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.876459 1.421491 0.070512 2 6 0 1.348127 0.137930 -0.536265 3 1 0 -0.834732 2.167157 1.244462 4 6 0 -0.519040 1.283110 0.662742 5 6 0 0.228617 -0.900992 -0.633428 6 6 0 -0.310893 -1.118620 0.766203 7 6 0 -0.701216 -0.001391 1.402277 8 1 0 0.500297 -1.838597 -1.165058 9 1 0 -0.394944 -2.124635 1.146803 10 1 0 -1.144088 0.031613 2.389833 11 6 0 1.526700 2.583738 -0.014897 12 1 0 2.484620 2.697036 -0.501485 13 1 0 1.140019 3.512145 0.377943 14 6 0 2.580769 -0.094656 -0.984573 15 1 0 3.382858 0.628720 -0.925797 16 1 0 2.883712 -1.026151 -1.441634 17 8 0 -0.854013 -0.386538 -1.420636 18 8 0 -1.132636 2.170900 -1.820745 19 16 0 -1.534856 1.089826 -0.928201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496054 0.000000 3 H 2.205074 3.471833 0.000000 4 C 1.522269 2.497072 1.104354 0.000000 5 C 2.511804 1.530393 3.751096 2.647517 0.000000 6 C 2.888937 2.455135 3.361468 2.412951 1.515718 7 C 2.507439 2.824386 2.178378 1.493332 2.412045 8 H 3.506609 2.240727 4.861497 3.758318 1.111550 9 H 3.917893 3.315150 4.315372 3.444190 2.248411 10 H 3.375444 3.845061 2.442975 2.222560 3.448794 11 C 1.334513 2.507127 2.708484 2.517118 3.769740 12 H 2.130816 2.800330 3.787770 3.518038 4.248855 13 H 2.129509 3.502058 2.541553 2.793239 4.618366 14 C 2.513281 1.332098 4.663694 3.771035 2.511196 15 H 2.811255 2.129024 4.986469 4.263390 3.517774 16 H 3.508077 2.129037 5.589200 4.619503 2.778199 17 O 2.913250 2.430349 3.691135 2.690798 1.434031 18 O 2.859184 3.455002 3.079652 2.707838 3.563601 19 S 2.630945 3.061259 2.524140 1.897457 2.675833 6 7 8 9 10 6 C 0.000000 7 C 1.343555 0.000000 8 H 2.214986 3.377894 0.000000 9 H 1.078883 2.160379 2.495591 0.000000 10 H 2.157179 1.082817 4.340384 2.599182 0.000000 11 C 4.206461 3.695251 4.683313 5.216420 4.407855 12 H 4.897056 4.588613 4.994981 5.852970 5.350862 13 H 4.868252 4.096870 5.605403 5.892415 4.623738 14 C 3.532057 4.059209 2.720712 4.185505 5.027636 15 H 4.422653 4.743061 3.801850 5.113553 5.642977 16 H 3.884404 4.689314 2.533225 4.319289 5.658814 17 O 2.369217 2.853160 2.001987 3.134242 3.844304 18 O 4.264798 3.910606 4.378638 5.272775 4.722886 19 S 3.040777 2.704965 3.574019 3.992218 3.504549 11 12 13 14 15 11 C 0.000000 12 H 1.080377 0.000000 13 H 1.079716 1.801596 0.000000 14 C 3.037289 2.834812 4.115972 0.000000 15 H 2.845550 2.294515 3.878686 1.081699 0.000000 16 H 4.111977 3.860735 5.191094 1.080909 1.803839 17 O 4.057885 4.636781 4.734002 3.474633 4.384825 18 O 3.240925 3.886105 3.434841 4.429595 4.854785 19 S 3.526900 4.349873 3.837785 4.283053 4.939284 16 17 18 19 16 H 0.000000 17 O 3.792114 0.000000 18 O 5.147418 2.603499 0.000000 19 S 4.925923 1.698732 1.458471 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 0.703417 -0.886726 -0.614743 2 6 0 1.430441 0.026718 0.320797 3 1 0 -0.995533 -0.808292 -2.018227 4 6 0 -0.522803 -0.214381 -1.216108 5 6 0 0.630835 1.294951 0.627905 6 6 0 0.338773 1.978029 -0.693270 7 6 0 -0.262036 1.202025 -1.610869 8 1 0 1.081908 1.962993 1.393279 9 1 0 0.575685 3.024315 -0.807926 10 1 0 -0.578073 1.528977 -2.593578 11 6 0 0.999820 -2.174826 -0.798783 12 1 0 1.827175 -2.671860 -0.313341 13 1 0 0.425057 -2.832903 -1.433108 14 6 0 2.618459 -0.220534 0.870310 15 1 0 3.195755 -1.112218 0.666100 16 1 0 3.106507 0.449971 1.563560 17 8 0 -0.635371 0.951036 1.206603 18 8 0 -1.641312 -1.433968 0.927237 19 16 0 -1.627903 -0.106816 0.322568 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3581592 1.1582978 0.9565798 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 353.1426884301 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 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\exo\product\minimum 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999200 0.019553 0.006212 -0.034329 Ang= 4.58 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998258 -0.035197 -0.008582 0.046572 Ang= -6.77 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) = -0.306740659929E-01 A.U. after 12 cycles NFock= 11 Conv=0.63D-08 -V/T= 0.9991 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 -0.005712030 -0.009836814 -0.000569757 2 6 -0.004970401 0.006341887 -0.001616679 3 1 0.000138719 -0.000204892 -0.002329970 4 6 0.006751185 0.000636717 -0.005261387 5 6 0.005432251 -0.003342132 0.005939154 6 6 -0.002186354 0.001638548 0.000530023 7 6 0.001122249 0.001569505 -0.003589450 8 1 0.001370101 0.001689600 0.000076275 9 1 0.000994421 -0.000140428 0.000348142 10 1 0.000411429 -0.000067586 0.000304521 11 6 -0.000655699 -0.001015080 0.002827081 12 1 0.000182360 -0.000193059 -0.000002638 13 1 0.000106770 0.000340103 0.000417496 14 6 0.000203082 -0.001022874 0.001234463 15 1 -0.000012923 0.000035934 0.000079751 16 1 0.000036707 0.000077715 -0.000202331 17 8 -0.002043713 0.002303646 -0.002803570 18 8 -0.001412996 -0.001139727 0.001589489 19 16 0.000244842 0.002328937 0.003029386 ------------------------------------------------------------------- Cartesian Forces: Max 0.009836814 RMS 0.002756706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008681539 RMS 0.001605966 Search for a local minimum. Step number 14 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 10 13 12 14 ITU= 0 -1 0 -1 1 1 0 0 0 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00280 0.00860 0.01240 0.01585 0.01604 Eigenvalues --- 0.01695 0.02015 0.02196 0.02635 0.02796 Eigenvalues --- 0.03568 0.04077 0.04220 0.04804 0.04877 Eigenvalues --- 0.06485 0.07466 0.08490 0.08765 0.09378 Eigenvalues --- 0.10065 0.10708 0.10714 0.11233 0.13762 Eigenvalues --- 0.14951 0.16160 0.16542 0.17866 0.18350 Eigenvalues --- 0.21965 0.25999 0.26627 0.26855 0.26931 Eigenvalues --- 0.27143 0.27932 0.28121 0.28620 0.28738 Eigenvalues --- 0.30471 0.31247 0.39085 0.43731 0.47302 Eigenvalues --- 0.53006 0.56090 0.60390 0.73408 0.76972 Eigenvalues --- 0.82405 RFO step: Lambda=-1.36056625D-03 EMin= 2.79683734D-03 Quartic linear search produced a step of -0.00061. Iteration 1 RMS(Cart)= 0.03354679 RMS(Int)= 0.00053323 Iteration 2 RMS(Cart)= 0.00078675 RMS(Int)= 0.00015826 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00015826 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82713 -0.00668 -0.00001 -0.01504 -0.01509 2.81204 R2 2.87667 -0.00868 -0.00002 -0.00682 -0.00693 2.86975 R3 2.52186 -0.00114 0.00000 -0.00081 -0.00081 2.52106 R4 2.89202 -0.00356 -0.00002 -0.00322 -0.00318 2.88884 R5 2.51730 -0.00001 0.00000 0.00137 0.00138 2.51868 R6 2.08693 -0.00143 -0.00001 0.00075 0.00074 2.08767 R7 2.82199 -0.00269 -0.00001 0.00024 0.00020 2.82219 R8 3.58567 -0.00328 0.00003 -0.03078 -0.03081 3.55486 R9 2.86429 -0.00160 -0.00001 0.00556 0.00564 2.86993 R10 2.10053 -0.00113 -0.00001 -0.00148 -0.00149 2.09904 R11 2.70993 0.00433 0.00000 0.01678 0.01682 2.72675 R12 2.53895 -0.00252 0.00000 -0.00795 -0.00788 2.53107 R13 2.03879 0.00018 0.00000 -0.00149 -0.00149 2.03730 R14 2.04623 0.00011 0.00000 0.00194 0.00194 2.04817 R15 2.04162 0.00014 0.00000 -0.00042 -0.00043 2.04119 R16 2.04037 0.00041 0.00000 -0.00267 -0.00267 2.03769 R17 2.04412 0.00002 0.00000 0.00053 0.00053 2.04465 R18 2.04262 0.00003 0.00000 -0.00068 -0.00068 2.04194 R19 3.21014 0.00076 -0.00001 0.01414 0.01411 3.22425 R20 2.75611 -0.00221 0.00000 -0.01131 -0.01131 2.74480 A1 1.94853 0.00272 0.00001 0.00439 0.00402 1.95256 A2 2.17443 0.00017 -0.00001 0.00900 0.00907 2.18350 A3 2.15405 -0.00283 0.00000 -0.01086 -0.01082 2.14323 A4 1.95795 -0.00021 0.00000 0.00106 0.00051 1.95846 A5 2.18711 0.00052 0.00001 0.00808 0.00768 2.19479 A6 2.13768 -0.00028 -0.00001 -0.00760 -0.00801 2.12967 A7 1.97601 0.00036 0.00001 -0.00434 -0.00444 1.97157 A8 1.96350 -0.00188 -0.00001 -0.02477 -0.02518 1.93832 A9 1.74552 0.00246 -0.00003 0.03119 0.03135 1.77687 A10 1.97451 0.00046 0.00002 0.00080 0.00076 1.97526 A11 1.94998 -0.00183 0.00000 -0.00936 -0.00936 1.94062 A12 1.83620 0.00059 0.00000 0.01087 0.01103 1.84723 A13 1.87468 -0.00064 -0.00001 0.01567 0.01556 1.89023 A14 2.00887 -0.00053 -0.00002 -0.01047 -0.01055 1.99832 A15 1.92152 -0.00034 -0.00002 0.00332 0.00345 1.92497 A16 1.99055 0.00104 0.00001 0.00526 0.00537 1.99592 A17 1.86470 -0.00021 0.00002 -0.01666 -0.01668 1.84802 A18 1.79731 0.00071 0.00003 0.00105 0.00106 1.79837 A19 2.00554 -0.00144 0.00000 -0.00902 -0.00960 1.99595 A20 2.07987 0.00060 -0.00001 0.00596 0.00570 2.08557 A21 2.19659 0.00089 0.00001 0.00533 0.00508 2.20167 A22 2.03238 0.00123 0.00001 0.00523 0.00489 2.03728 A23 2.06614 -0.00049 -0.00001 -0.00130 -0.00114 2.06500 A24 2.18455 -0.00072 0.00000 -0.00403 -0.00387 2.18068 A25 2.15577 -0.00034 0.00000 -0.00204 -0.00204 2.15373 A26 2.15446 0.00029 0.00000 0.00155 0.00155 2.15600 A27 1.97277 0.00005 0.00000 0.00047 0.00047 1.97323 A28 2.15448 -0.00015 0.00000 -0.00369 -0.00372 2.15076 A29 2.15569 0.00016 0.00000 0.00234 0.00232 2.15801 A30 1.97301 -0.00001 0.00000 0.00139 0.00136 1.97438 A31 2.04343 -0.00082 0.00001 -0.00812 -0.00817 2.03527 A32 1.68808 -0.00099 0.00000 -0.00100 -0.00124 1.68684 A33 1.86499 -0.00010 0.00001 0.00886 0.00877 1.87376 A34 1.93508 -0.00010 -0.00004 -0.03706 -0.03700 1.89808 D1 0.17960 -0.00148 0.00001 -0.04969 -0.04973 0.12987 D2 -2.99320 -0.00031 -0.00001 0.00524 0.00558 -2.98762 D3 -2.84600 -0.00185 0.00003 -0.07261 -0.07290 -2.91890 D4 0.26439 -0.00069 0.00001 -0.01767 -0.01759 0.24680 D5 2.99593 0.00036 0.00000 0.02621 0.02623 3.02216 D6 0.73018 0.00109 -0.00002 0.05136 0.05103 0.78121 D7 -1.21040 -0.00018 -0.00001 0.03167 0.03182 -1.17858 D8 -0.26006 0.00096 -0.00002 0.05035 0.05030 -0.20976 D9 -2.52581 0.00169 -0.00004 0.07550 0.07510 -2.45071 D10 1.81679 0.00042 -0.00002 0.05581 0.05589 1.87269 D11 -0.04565 0.00030 0.00000 0.00476 0.00477 -0.04088 D12 3.07350 0.00070 -0.00001 0.00326 0.00327 3.07676 D13 -3.05801 -0.00050 0.00001 -0.02196 -0.02196 -3.07997 D14 0.06114 -0.00010 0.00001 -0.02346 -0.02347 0.03768 D15 -1.00116 0.00076 0.00000 0.03338 0.03339 -0.96777 D16 3.04436 0.00031 0.00001 0.02113 0.02118 3.06554 D17 1.02302 -0.00002 0.00000 0.02411 0.02411 1.04714 D18 2.17062 -0.00038 0.00002 -0.02007 -0.01987 2.15075 D19 -0.06705 -0.00083 0.00003 -0.03232 -0.03208 -0.09913 D20 -2.08838 -0.00116 0.00002 -0.02934 -0.02915 -2.11753 D21 0.03190 -0.00059 0.00000 -0.03307 -0.03312 -0.00123 D22 -3.11313 -0.00047 0.00000 -0.01917 -0.01922 -3.13235 D23 3.13923 0.00069 -0.00002 0.02742 0.02745 -3.11650 D24 -0.00580 0.00081 -0.00002 0.04132 0.04136 0.03556 D25 -0.85093 -0.00015 0.00002 -0.05297 -0.05286 -0.90379 D26 2.30581 -0.00094 0.00003 -0.04630 -0.04612 2.25969 D27 -3.11745 0.00062 0.00000 -0.02522 -0.02530 3.14043 D28 0.03929 -0.00016 0.00001 -0.01856 -0.01856 0.02072 D29 1.03251 0.00222 -0.00001 -0.02146 -0.02163 1.01088 D30 -2.09394 0.00143 -0.00001 -0.01480 -0.01489 -2.10883 D31 1.12518 -0.00196 0.00000 -0.00839 -0.00836 1.11683 D32 -0.86866 -0.00145 0.00003 0.02960 0.02973 -0.83894 D33 -3.06215 -0.00095 -0.00001 0.00006 0.00003 -3.06212 D34 1.22719 -0.00044 0.00003 0.03805 0.03811 1.26530 D35 -0.91315 -0.00108 0.00002 0.00267 0.00263 -0.91052 D36 -2.90700 -0.00057 0.00006 0.04066 0.04071 -2.86629 D37 0.94335 -0.00086 0.00000 -0.03481 -0.03477 0.90859 D38 -2.24751 0.00018 0.00000 0.01249 0.01249 -2.23501 D39 -3.09163 -0.00130 -0.00003 -0.03184 -0.03174 -3.12337 D40 0.00070 -0.00026 -0.00003 0.01547 0.01552 0.01622 D41 -1.11801 -0.00003 0.00002 -0.03807 -0.03794 -1.15594 D42 1.97432 0.00101 0.00002 0.00924 0.00932 1.98364 D43 -0.97154 0.00075 0.00000 0.00380 0.00388 -0.96767 D44 1.05889 -0.00030 -0.00002 0.01478 0.01472 1.07362 D45 -3.12213 0.00114 0.00002 0.01385 0.01396 -3.10817 D46 -0.02529 0.00027 -0.00001 0.04848 0.04854 0.02326 D47 3.10000 0.00112 -0.00001 0.04135 0.04135 3.14135 D48 -3.11380 -0.00084 -0.00001 -0.00246 -0.00237 -3.11617 D49 0.01149 0.00002 -0.00001 -0.00960 -0.00957 0.00192 D50 -0.08355 0.00115 0.00000 -0.00335 -0.00333 -0.08688 D51 1.85274 0.00057 0.00000 -0.00411 -0.00399 1.84875 Item Value Threshold Converged? Maximum Force 0.008682 0.000450 NO RMS Force 0.001606 0.000300 NO Maximum Displacement 0.152251 0.001800 NO RMS Displacement 0.033702 0.001200 NO Predicted change in Energy=-7.209692D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.871622 1.420998 0.057405 2 6 0 1.336640 0.152288 -0.565876 3 1 0 -0.846368 2.180965 1.200469 4 6 0 -0.529314 1.290390 0.628791 5 6 0 0.227774 -0.897717 -0.635572 6 6 0 -0.317220 -1.109554 0.766055 7 6 0 -0.680261 0.016608 1.393680 8 1 0 0.511785 -1.833160 -1.162899 9 1 0 -0.382694 -2.109118 1.164644 10 1 0 -1.089678 0.064304 2.396088 11 6 0 1.536916 2.577084 0.032218 12 1 0 2.510541 2.693067 -0.420917 13 1 0 1.149889 3.496077 0.442579 14 6 0 2.572217 -0.094818 -1.000288 15 1 0 3.377156 0.625668 -0.939809 16 1 0 2.871167 -1.027805 -1.456086 17 8 0 -0.879103 -0.405342 -1.419441 18 8 0 -1.153022 2.112919 -1.863856 19 16 0 -1.562285 1.079235 -0.929128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488068 0.000000 3 H 2.199007 3.464250 0.000000 4 C 1.518605 2.490842 1.104745 0.000000 5 C 2.504235 1.528709 3.742072 2.638107 0.000000 6 C 2.884306 2.470129 3.360986 2.413205 1.518700 7 C 2.483200 2.815344 2.179303 1.493440 2.403826 8 H 3.494019 2.231328 4.852143 3.748414 1.110762 9 H 3.906534 3.326375 4.315215 3.444603 2.254094 10 H 3.340173 3.829882 2.443145 2.222754 3.442691 11 C 1.334086 2.505487 2.683610 2.506149 3.772802 12 H 2.129086 2.802608 3.762974 3.508575 4.260379 13 H 2.128789 3.497540 2.507779 2.778389 4.617156 14 C 2.511660 1.332825 4.659317 3.767252 2.504811 15 H 2.811527 2.127820 4.983762 4.261791 3.511676 16 H 3.505064 2.130696 5.583328 4.613460 2.770865 17 O 2.929442 2.439066 3.681574 2.681999 1.442935 18 O 2.875617 3.424506 3.080382 2.697935 3.532592 19 S 2.648387 3.065119 2.502306 1.881151 2.683063 6 7 8 9 10 6 C 0.000000 7 C 1.339385 0.000000 8 H 2.220748 3.373235 0.000000 9 H 1.078095 2.158637 2.508726 0.000000 10 H 2.152125 1.083845 4.339522 2.596159 0.000000 11 C 4.191376 3.650409 4.682889 5.189198 4.336005 12 H 4.885187 4.542842 5.003228 5.826301 5.273280 13 H 4.844468 4.044842 5.602277 5.855629 4.539705 14 C 3.535322 4.040063 2.700677 4.180411 4.997015 15 H 4.423729 4.720038 3.782322 5.103357 5.603208 16 H 3.887210 4.671681 2.510227 4.315678 5.632072 17 O 2.363899 2.851531 2.009738 3.134768 3.850088 18 O 4.242561 3.902507 4.339869 5.252695 4.727363 19 S 3.035561 2.702329 3.583080 3.992607 3.508634 11 12 13 14 15 11 C 0.000000 12 H 1.080152 0.000000 13 H 1.078302 1.800507 0.000000 14 C 3.045813 2.848118 4.123034 0.000000 15 H 2.852954 2.300958 3.887282 1.081982 0.000000 16 H 4.121953 3.878983 5.199349 1.080550 1.804589 17 O 4.103575 4.699667 4.775458 3.490519 4.405539 18 O 3.323599 3.979992 3.540645 4.415569 4.856777 19 S 3.573903 4.410288 3.883116 4.298554 4.960233 16 17 18 19 16 H 0.000000 17 O 3.801753 0.000000 18 O 5.120988 2.571804 0.000000 19 S 4.936881 1.706199 1.452485 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 0.755261 -0.874557 -0.576915 2 6 0 1.411935 0.074662 0.362292 3 1 0 -0.933020 -0.921160 -1.985166 4 6 0 -0.497873 -0.281420 -1.196596 5 6 0 0.567612 1.326008 0.603549 6 6 0 0.263584 1.962776 -0.741271 7 6 0 -0.261962 1.123913 -1.643525 8 1 0 0.986449 2.025860 1.357587 9 1 0 0.474724 3.009048 -0.893009 10 1 0 -0.543152 1.396004 -2.654277 11 6 0 1.135232 -2.136755 -0.782493 12 1 0 1.993475 -2.584856 -0.303583 13 1 0 0.605933 -2.820753 -1.426483 14 6 0 2.607259 -0.091246 0.928063 15 1 0 3.230775 -0.958068 0.753327 16 1 0 3.048914 0.617989 1.613275 17 8 0 -0.710601 0.966073 1.168065 18 8 0 -1.596752 -1.440719 0.977649 19 16 0 -1.643223 -0.161698 0.290875 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3645112 1.1472122 0.9588256 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 353.2255524551 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: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\exo\product\minimum 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999661 0.013383 0.008717 -0.020543 Ang= 2.98 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) = -0.312637487257E-01 A.U. after 15 cycles NFock= 14 Conv=0.30D-08 -V/T= 0.9991 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 -0.005204217 -0.004128123 -0.001607269 2 6 -0.002933780 0.000725040 0.001391415 3 1 -0.000073682 0.000024028 -0.001399135 4 6 0.006639343 0.000967569 -0.000758555 5 6 -0.002503966 -0.003394883 0.001351105 6 6 0.005547751 -0.000237173 -0.002043816 7 6 -0.004593427 0.003567539 0.000720608 8 1 0.000403971 0.001264320 0.000170612 9 1 0.000259862 -0.000505055 -0.000243470 10 1 -0.000076952 0.000181615 0.000004194 11 6 0.000743055 -0.000677637 0.001333387 12 1 0.000344269 0.000013774 -0.000200194 13 1 0.000024701 0.000817448 0.000819663 14 6 -0.000238466 0.000731014 0.000049987 15 1 0.000067715 -0.000067611 -0.000125140 16 1 0.000031942 -0.000064885 -0.000063081 17 8 0.001395624 0.001045451 0.000093082 18 8 -0.000691201 0.004645462 -0.001862984 19 16 0.000857458 -0.004907892 0.002369589 ------------------------------------------------------------------- Cartesian Forces: Max 0.006639343 RMS 0.002137612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005281066 RMS 0.001051317 Search for a local minimum. Step number 15 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 10 13 12 14 15 DE= -5.90D-04 DEPred=-7.21D-04 R= 8.18D-01 TightC=F SS= 1.41D+00 RLast= 2.43D-01 DXNew= 6.1905D-01 7.2940D-01 Trust test= 8.18D-01 RLast= 2.43D-01 DXMaxT set to 6.19D-01 ITU= 1 0 -1 0 -1 1 1 0 0 0 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00433 0.00873 0.01184 0.01601 0.01613 Eigenvalues --- 0.01861 0.02055 0.02208 0.02218 0.02753 Eigenvalues --- 0.03514 0.03760 0.04224 0.04762 0.04820 Eigenvalues --- 0.06439 0.07298 0.08491 0.08763 0.09522 Eigenvalues --- 0.10101 0.10710 0.10845 0.11227 0.13752 Eigenvalues --- 0.14962 0.16054 0.16714 0.17869 0.18532 Eigenvalues --- 0.22060 0.25644 0.26587 0.26855 0.26939 Eigenvalues --- 0.27177 0.27891 0.28114 0.28167 0.28683 Eigenvalues --- 0.30364 0.30990 0.37115 0.41092 0.47006 Eigenvalues --- 0.53120 0.57769 0.61297 0.72621 0.76722 Eigenvalues --- 0.82561 RFO step: Lambda=-2.01047346D-03 EMin= 4.32649757D-03 Quartic linear search produced a step of -0.12119. Iteration 1 RMS(Cart)= 0.05526925 RMS(Int)= 0.00201868 Iteration 2 RMS(Cart)= 0.00242312 RMS(Int)= 0.00067757 Iteration 3 RMS(Cart)= 0.00000205 RMS(Int)= 0.00067756 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067756 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81204 -0.00230 0.00183 -0.03815 -0.03678 2.77527 R2 2.86975 -0.00528 0.00084 -0.01943 -0.01863 2.85112 R3 2.52106 0.00065 0.00010 0.00150 0.00159 2.52265 R4 2.88884 -0.00198 0.00039 0.00598 0.00609 2.89494 R5 2.51868 -0.00019 -0.00017 0.00204 0.00188 2.52055 R6 2.08767 -0.00068 -0.00009 0.00893 0.00884 2.09651 R7 2.82219 -0.00122 -0.00002 0.00317 0.00339 2.82558 R8 3.55486 -0.00056 0.00373 -0.02574 -0.02190 3.53296 R9 2.86993 -0.00269 -0.00068 0.00126 0.00047 2.87040 R10 2.09904 -0.00104 0.00018 -0.00403 -0.00385 2.09519 R11 2.72675 -0.00062 -0.00204 0.00061 -0.00139 2.72536 R12 2.53107 0.00288 0.00096 -0.00313 -0.00199 2.52908 R13 2.03730 0.00036 0.00018 0.00259 0.00277 2.04008 R14 2.04817 0.00004 -0.00024 -0.00458 -0.00482 2.04335 R15 2.04119 0.00040 0.00005 0.00443 0.00448 2.04567 R16 2.03769 0.00100 0.00032 0.00434 0.00466 2.04236 R17 2.04465 0.00000 -0.00006 -0.00254 -0.00260 2.04205 R18 2.04194 0.00009 0.00008 -0.00146 -0.00137 2.04057 R19 3.22425 0.00015 -0.00171 0.03169 0.03023 3.25448 R20 2.74480 0.00431 0.00137 0.00755 0.00892 2.75372 A1 1.95256 0.00081 -0.00049 0.01107 0.01036 1.96292 A2 2.18350 -0.00041 -0.00110 0.00246 0.00079 2.18429 A3 2.14323 -0.00036 0.00131 -0.00856 -0.00784 2.13539 A4 1.95846 0.00098 -0.00006 -0.01404 -0.01438 1.94408 A5 2.19479 -0.00095 -0.00093 0.01509 0.01329 2.20809 A6 2.12967 -0.00003 0.00097 -0.00263 -0.00236 2.12731 A7 1.97157 0.00063 0.00054 0.00779 0.00797 1.97954 A8 1.93832 -0.00026 0.00305 0.02698 0.03025 1.96857 A9 1.77687 0.00013 -0.00380 0.03220 0.02921 1.80608 A10 1.97526 -0.00024 -0.00009 -0.00460 -0.00512 1.97014 A11 1.94062 -0.00041 0.00113 -0.04945 -0.04830 1.89232 A12 1.84723 0.00015 -0.00134 -0.01228 -0.01590 1.83132 A13 1.89023 -0.00128 -0.00189 -0.02572 -0.02832 1.86191 A14 1.99832 0.00024 0.00128 -0.02403 -0.02322 1.97511 A15 1.92497 -0.00101 -0.00042 0.00523 0.00548 1.93045 A16 1.99592 0.00064 -0.00065 0.01273 0.01217 2.00809 A17 1.84802 0.00123 0.00202 0.02869 0.03012 1.87814 A18 1.79837 0.00029 -0.00013 0.01002 0.00979 1.80816 A19 1.99595 -0.00002 0.00116 0.00948 0.00839 2.00433 A20 2.08557 -0.00049 -0.00069 -0.00590 -0.00541 2.08015 A21 2.20167 0.00051 -0.00062 -0.00359 -0.00305 2.19862 A22 2.03728 -0.00056 -0.00059 -0.02787 -0.03135 2.00593 A23 2.06500 0.00010 0.00014 0.02325 0.02301 2.08801 A24 2.18068 0.00047 0.00047 0.00643 0.00656 2.18724 A25 2.15373 -0.00017 0.00025 -0.00725 -0.00706 2.14667 A26 2.15600 0.00028 -0.00019 0.00553 0.00529 2.16129 A27 1.97323 -0.00010 -0.00006 0.00209 0.00198 1.97521 A28 2.15076 0.00018 0.00045 0.00221 0.00265 2.15341 A29 2.15801 -0.00008 -0.00028 0.00067 0.00037 2.15839 A30 1.97438 -0.00010 -0.00017 -0.00297 -0.00314 1.97123 A31 2.03527 0.00002 0.00099 0.00183 0.00187 2.03714 A32 1.68684 -0.00002 0.00015 -0.02209 -0.02224 1.66460 A33 1.87376 -0.00018 -0.00106 -0.04545 -0.04545 1.82831 A34 1.89808 0.00137 0.00448 0.07935 0.08397 1.98204 D1 0.12987 -0.00039 0.00603 -0.00208 0.00412 0.13399 D2 -2.98762 -0.00035 -0.00068 0.07173 0.07174 -2.91587 D3 -2.91890 -0.00083 0.00883 -0.06078 -0.05244 -2.97134 D4 0.24680 -0.00079 0.00213 0.01303 0.01518 0.26198 D5 3.02216 0.00054 -0.00318 0.02562 0.02188 3.04404 D6 0.78121 0.00056 -0.00618 0.00263 -0.00454 0.77667 D7 -1.17858 0.00043 -0.00386 -0.00991 -0.01405 -1.19263 D8 -0.20976 0.00096 -0.00610 0.08339 0.07712 -0.13264 D9 -2.45071 0.00098 -0.00910 0.06040 0.05070 -2.40001 D10 1.87269 0.00085 -0.00677 0.04786 0.04118 1.91387 D11 -0.04088 0.00030 -0.00058 0.05550 0.05502 0.01413 D12 3.07676 0.00074 -0.00040 0.07599 0.07569 -3.13073 D13 -3.07997 -0.00025 0.00266 -0.01039 -0.00782 -3.08779 D14 0.03768 0.00020 0.00284 0.01010 0.01285 0.05052 D15 -0.96777 -0.00012 -0.00405 -0.02365 -0.02658 -0.99435 D16 3.06554 -0.00008 -0.00257 0.00007 -0.00238 3.06316 D17 1.04714 0.00008 -0.00292 -0.00108 -0.00384 1.04329 D18 2.15075 -0.00017 0.00241 -0.09402 -0.09032 2.06043 D19 -0.09913 -0.00014 0.00389 -0.07029 -0.06612 -0.16525 D20 -2.11753 0.00003 0.00353 -0.07144 -0.06758 -2.18512 D21 -0.00123 -0.00008 0.00401 -0.02513 -0.02158 -0.02281 D22 -3.13235 0.00001 0.00233 -0.01344 -0.01158 3.13925 D23 -3.11650 -0.00005 -0.00333 0.05558 0.05272 -3.06378 D24 0.03556 0.00004 -0.00501 0.06727 0.06272 0.09828 D25 -0.90379 0.00083 0.00641 0.08163 0.08728 -0.81651 D26 2.25969 -0.00003 0.00559 -0.00454 0.00088 2.26057 D27 3.14043 0.00039 0.00307 0.05187 0.05409 -3.08866 D28 0.02072 -0.00048 0.00225 -0.03431 -0.03231 -0.01159 D29 1.01088 0.00094 0.00262 0.12451 0.12640 1.13728 D30 -2.10883 0.00008 0.00181 0.03833 0.04000 -2.06883 D31 1.11683 -0.00065 0.00101 -0.02338 -0.02180 1.09503 D32 -0.83894 -0.00208 -0.00360 -0.08893 -0.09241 -0.93135 D33 -3.06212 -0.00003 0.00000 -0.01910 -0.01931 -3.08143 D34 1.26530 -0.00146 -0.00462 -0.08465 -0.08993 1.17537 D35 -0.91052 -0.00047 -0.00032 -0.06208 -0.06152 -0.97205 D36 -2.86629 -0.00190 -0.00493 -0.12764 -0.13214 -2.99843 D37 0.90859 0.00023 0.00421 0.09760 0.10276 1.01135 D38 -2.23501 -0.00048 -0.00151 0.09283 0.09182 -2.14320 D39 -3.12337 -0.00002 0.00385 0.05329 0.05759 -3.06577 D40 0.01622 -0.00073 -0.00188 0.04852 0.04665 0.06286 D41 -1.15594 0.00140 0.00460 0.08921 0.09519 -1.06076 D42 1.98364 0.00069 -0.00113 0.08444 0.08424 2.06788 D43 -0.96767 0.00078 -0.00047 -0.02384 -0.02463 -0.99230 D44 1.07362 -0.00055 -0.00178 -0.03549 -0.03833 1.03528 D45 -3.10817 0.00085 -0.00169 -0.00398 -0.00571 -3.11388 D46 0.02326 -0.00155 -0.00588 -0.12490 -0.12992 -0.10666 D47 3.14135 -0.00063 -0.00501 -0.03215 -0.03769 3.10366 D48 -3.11617 -0.00079 0.00029 -0.11976 -0.11811 3.04890 D49 0.00192 0.00014 0.00116 -0.02701 -0.02587 -0.02396 D50 -0.08688 0.00066 0.00040 0.03152 0.03183 -0.05505 D51 1.84875 0.00081 0.00048 -0.00667 -0.00716 1.84159 Item Value Threshold Converged? Maximum Force 0.005281 0.000450 NO RMS Force 0.001051 0.000300 NO Maximum Displacement 0.273790 0.001800 NO RMS Displacement 0.055773 0.001200 NO Predicted change in Energy=-1.235514D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.862326 1.409426 0.007780 2 6 0 1.333199 0.158604 -0.600931 3 1 0 -0.858440 2.186836 1.135735 4 6 0 -0.525466 1.282587 0.585933 5 6 0 0.218152 -0.890439 -0.655691 6 6 0 -0.266375 -1.086532 0.770488 7 6 0 -0.713421 0.023364 1.369994 8 1 0 0.518556 -1.819226 -1.181413 9 1 0 -0.237811 -2.074369 1.205022 10 1 0 -1.126655 0.071624 2.368047 11 6 0 1.541548 2.558491 0.026281 12 1 0 2.517328 2.673879 -0.428027 13 1 0 1.178192 3.464895 0.489385 14 6 0 2.582900 -0.121391 -0.973657 15 1 0 3.401960 0.577223 -0.879922 16 1 0 2.879283 -1.060541 -1.416567 17 8 0 -0.896409 -0.406425 -1.432490 18 8 0 -1.273876 2.207703 -1.778476 19 16 0 -1.609231 1.076378 -0.923435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468607 0.000000 3 H 2.199473 3.454420 0.000000 4 C 1.508746 2.475201 1.109423 0.000000 5 C 2.478817 1.531934 3.719930 2.610870 0.000000 6 C 2.843501 2.447405 3.346473 2.390380 1.518949 7 C 2.501954 2.844555 2.180945 1.495234 2.409619 8 H 3.457826 2.216397 4.828440 3.719508 1.108726 9 H 3.844544 3.273486 4.306721 3.425664 2.252076 10 H 3.364018 3.856589 2.462651 2.236916 3.446312 11 C 1.334929 2.489229 2.670011 2.492727 3.756539 12 H 2.127863 2.785438 3.752116 3.496055 4.247635 13 H 2.134635 3.484878 2.489794 2.770241 4.604542 14 C 2.503397 1.333819 4.649760 3.750388 2.506904 15 H 2.816082 2.129049 4.980435 4.250993 3.512968 16 H 3.492510 2.131186 5.570483 4.592665 2.772993 17 O 2.909440 2.445792 3.649962 2.657893 1.442197 18 O 2.896776 3.518843 2.943748 2.646958 3.617357 19 S 2.662081 3.099066 2.457028 1.869561 2.698033 6 7 8 9 10 6 C 0.000000 7 C 1.338330 0.000000 8 H 2.227751 3.379732 0.000000 9 H 1.079563 2.157291 2.516398 0.000000 10 H 2.152580 1.081296 4.345193 2.597683 0.000000 11 C 4.136257 3.649290 4.655045 5.100876 4.334476 12 H 4.829714 4.549269 4.975005 5.727434 5.279051 13 H 4.783438 4.024650 5.581095 5.762000 4.511760 14 C 3.477342 4.047145 2.680918 4.064133 4.996503 15 H 4.353001 4.722843 3.761368 4.962446 5.595828 16 H 3.831325 4.674110 2.490770 4.197244 5.626069 17 O 2.390106 2.841148 2.015235 3.189398 3.837399 18 O 4.285354 3.872766 4.448084 5.320792 4.666708 19 S 3.057911 2.677897 3.602576 4.042070 3.475092 11 12 13 14 15 11 C 0.000000 12 H 1.082523 0.000000 13 H 1.080769 1.805723 0.000000 14 C 3.044020 2.848780 4.120090 0.000000 15 H 2.864918 2.320075 3.893429 1.080606 0.000000 16 H 4.119313 3.879964 5.196724 1.079822 1.800959 17 O 4.106382 4.706465 4.794235 3.520988 4.443970 18 O 3.362560 4.051451 3.568804 4.576803 5.032822 19 S 3.609159 4.452631 3.933294 4.360176 5.036177 16 17 18 19 16 H 0.000000 17 O 3.831967 0.000000 18 O 5.297275 2.663804 0.000000 19 S 4.995634 1.722195 1.457208 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 0.702009 -0.930109 -0.506708 2 6 0 1.425167 -0.017544 0.388319 3 1 0 -1.003171 -0.922156 -1.895945 4 6 0 -0.502029 -0.280242 -1.142537 5 6 0 0.659183 1.294274 0.586372 6 6 0 0.444961 1.886969 -0.795666 7 6 0 -0.216563 1.097046 -1.649794 8 1 0 1.139622 1.973502 1.319241 9 1 0 0.811947 2.880412 -1.005066 10 1 0 -0.489829 1.361305 -2.662066 11 6 0 1.020972 -2.208326 -0.722247 12 1 0 1.853713 -2.698482 -0.234243 13 1 0 0.478852 -2.858798 -1.393852 14 6 0 2.641640 -0.207467 0.901345 15 1 0 3.231961 -1.094057 0.719171 16 1 0 3.132235 0.497827 1.555482 17 8 0 -0.640144 1.041866 1.159059 18 8 0 -1.790916 -1.347430 0.908382 19 16 0 -1.672431 -0.031415 0.293953 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3951017 1.1261201 0.9384096 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 352.9030765790 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: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\exo\product\minimum 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999386 0.010122 0.003020 0.033412 Ang= 4.02 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) = -0.302979560252E-01 A.U. after 15 cycles NFock= 14 Conv=0.45D-08 -V/T= 0.9991 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 -0.002960472 0.006807030 0.005057461 2 6 0.000126866 -0.009841736 -0.001690200 3 1 0.002690216 -0.000320414 0.000195863 4 6 -0.009407515 0.004851165 0.006057669 5 6 0.002402635 -0.000628519 -0.000556006 6 6 -0.001018332 -0.006277517 -0.004153785 7 6 0.007518672 0.005004083 0.000727826 8 1 -0.001882073 -0.000394499 -0.000057522 9 1 -0.001348060 -0.000586822 -0.001077822 10 1 -0.000954126 0.001055989 -0.000062442 11 6 0.002550522 0.001232775 0.001397048 12 1 -0.000632708 0.000376233 0.000256600 13 1 -0.000259859 -0.000174493 -0.001038406 14 6 -0.001122641 0.001264646 -0.001583820 15 1 0.000237640 0.000700693 -0.000400645 16 1 0.000074390 -0.000622273 0.000305516 17 8 0.000423028 0.005313611 0.001839048 18 8 -0.001783639 -0.002023601 -0.002754499 19 16 0.005345454 -0.005736351 -0.002461883 ------------------------------------------------------------------- Cartesian Forces: Max 0.009841736 RMS 0.003309666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009737482 RMS 0.001873319 Search for a local minimum. Step number 16 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 10 13 12 14 16 15 DE= 9.66D-04 DEPred=-1.24D-03 R=-7.82D-01 Trust test=-7.82D-01 RLast= 4.69D-01 DXMaxT set to 3.10D-01 ITU= -1 1 0 -1 0 -1 1 1 0 0 0 0 0 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.66039. Iteration 1 RMS(Cart)= 0.03706035 RMS(Int)= 0.00084446 Iteration 2 RMS(Cart)= 0.00104773 RMS(Int)= 0.00015432 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00015432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77527 0.00974 0.02429 0.00000 0.02439 2.79966 R2 2.85112 -0.00021 0.01230 0.00000 0.01232 2.86343 R3 2.52265 0.00209 -0.00105 0.00000 -0.00105 2.52160 R4 2.89494 -0.00150 -0.00402 0.00000 -0.00397 2.89097 R5 2.52055 -0.00057 -0.00124 0.00000 -0.00124 2.51931 R6 2.09651 -0.00097 -0.00584 0.00000 -0.00584 2.09067 R7 2.82558 -0.00135 -0.00224 0.00000 -0.00230 2.82328 R8 3.53296 0.00317 0.01446 0.00000 0.01444 3.54740 R9 2.87040 -0.00139 -0.00031 0.00000 -0.00028 2.87012 R10 2.09519 -0.00015 0.00254 0.00000 0.00254 2.09773 R11 2.72536 -0.00231 0.00092 0.00000 0.00091 2.72627 R12 2.52908 0.00682 0.00132 0.00000 0.00127 2.53035 R13 2.04008 0.00007 -0.00183 0.00000 -0.00183 2.03825 R14 2.04335 0.00035 0.00318 0.00000 0.00318 2.04653 R15 2.04567 -0.00064 -0.00296 0.00000 -0.00296 2.04271 R16 2.04236 -0.00050 -0.00308 0.00000 -0.00308 2.03928 R17 2.04205 0.00060 0.00172 0.00000 0.00172 2.04377 R18 2.04057 0.00044 0.00091 0.00000 0.00091 2.04148 R19 3.25448 -0.00496 -0.01996 0.00000 -0.02002 3.23446 R20 2.75372 -0.00037 -0.00589 0.00000 -0.00589 2.74783 A1 1.96292 -0.00097 -0.00684 0.00000 -0.00678 1.95613 A2 2.18429 0.00051 -0.00052 0.00000 -0.00040 2.18390 A3 2.13539 0.00044 0.00518 0.00000 0.00532 2.14070 A4 1.94408 0.00066 0.00950 0.00000 0.00958 1.95366 A5 2.20809 -0.00102 -0.00878 0.00000 -0.00858 2.19951 A6 2.12731 0.00044 0.00156 0.00000 0.00174 2.12905 A7 1.97954 -0.00089 -0.00526 0.00000 -0.00518 1.97436 A8 1.96857 -0.00103 -0.01998 0.00000 -0.02003 1.94854 A9 1.80608 -0.00127 -0.01929 0.00000 -0.01948 1.78660 A10 1.97014 0.00144 0.00338 0.00000 0.00348 1.97363 A11 1.89232 0.00338 0.03190 0.00000 0.03190 1.92422 A12 1.83132 -0.00167 0.01050 0.00000 0.01101 1.84234 A13 1.86191 0.00034 0.01870 0.00000 0.01887 1.88078 A14 1.97511 0.00157 0.01533 0.00000 0.01544 1.99055 A15 1.93045 -0.00063 -0.00362 0.00000 -0.00377 1.92667 A16 2.00809 -0.00036 -0.00804 0.00000 -0.00806 2.00003 A17 1.87814 -0.00078 -0.01989 0.00000 -0.01976 1.85838 A18 1.80816 -0.00032 -0.00647 0.00000 -0.00644 1.80171 A19 2.00433 -0.00090 -0.00554 0.00000 -0.00503 1.99930 A20 2.08015 -0.00017 0.00358 0.00000 0.00333 2.08348 A21 2.19862 0.00106 0.00202 0.00000 0.00177 2.20039 A22 2.00593 0.00200 0.02070 0.00000 0.02138 2.02731 A23 2.08801 -0.00212 -0.01519 0.00000 -0.01513 2.07288 A24 2.18724 0.00026 -0.00433 0.00000 -0.00427 2.18297 A25 2.14667 0.00059 0.00466 0.00000 0.00467 2.15135 A26 2.16129 -0.00031 -0.00349 0.00000 -0.00348 2.15781 A27 1.97521 -0.00027 -0.00131 0.00000 -0.00130 1.97392 A28 2.15341 -0.00013 -0.00175 0.00000 -0.00175 2.15166 A29 2.15839 -0.00009 -0.00025 0.00000 -0.00024 2.15814 A30 1.97123 0.00022 0.00208 0.00000 0.00208 1.97331 A31 2.03714 0.00249 -0.00123 0.00000 -0.00102 2.03612 A32 1.66460 0.00178 0.01469 0.00000 0.01477 1.67937 A33 1.82831 0.00441 0.03001 0.00000 0.02977 1.85809 A34 1.98204 -0.00173 -0.05545 0.00000 -0.05548 1.92657 D1 0.13399 -0.00039 -0.00272 0.00000 -0.00276 0.13123 D2 -2.91587 -0.00141 -0.04738 0.00000 -0.04755 -2.96342 D3 -2.97134 0.00030 0.03463 0.00000 0.03475 -2.93659 D4 0.26198 -0.00071 -0.01003 0.00000 -0.01004 0.25194 D5 3.04404 0.00025 -0.01445 0.00000 -0.01433 3.02971 D6 0.77667 -0.00004 0.00300 0.00000 0.00323 0.77990 D7 -1.19263 0.00307 0.00928 0.00000 0.00934 -1.18329 D8 -0.13264 -0.00042 -0.05093 0.00000 -0.05089 -0.18353 D9 -2.40001 -0.00071 -0.03348 0.00000 -0.03334 -2.43335 D10 1.91387 0.00240 -0.02720 0.00000 -0.02722 1.88665 D11 0.01413 -0.00026 -0.03633 0.00000 -0.03635 -0.02222 D12 -3.13073 -0.00121 -0.04998 0.00000 -0.05000 3.10245 D13 -3.08779 0.00053 0.00517 0.00000 0.00519 -3.08260 D14 0.05052 -0.00042 -0.00848 0.00000 -0.00846 0.04206 D15 -0.99435 0.00020 0.01755 0.00000 0.01730 -0.97705 D16 3.06316 -0.00070 0.00157 0.00000 0.00154 3.06470 D17 1.04329 -0.00087 0.00254 0.00000 0.00250 1.04579 D18 2.06043 0.00107 0.05965 0.00000 0.05935 2.11978 D19 -0.16525 0.00017 0.04367 0.00000 0.04360 -0.12165 D20 -2.18512 0.00000 0.04463 0.00000 0.04456 -2.14056 D21 -0.02281 0.00007 0.01425 0.00000 0.01436 -0.00845 D22 3.13925 0.00011 0.00765 0.00000 0.00775 -3.13618 D23 -3.06378 -0.00104 -0.03481 0.00000 -0.03492 -3.09870 D24 0.09828 -0.00100 -0.04142 0.00000 -0.04153 0.05675 D25 -0.81651 -0.00145 -0.05764 0.00000 -0.05748 -0.87399 D26 2.26057 0.00082 -0.00058 0.00000 -0.00055 2.26002 D27 -3.08866 -0.00056 -0.03572 0.00000 -0.03553 -3.12420 D28 -0.01159 0.00170 0.02134 0.00000 0.02140 0.00981 D29 1.13728 -0.00435 -0.08347 0.00000 -0.08332 1.05396 D30 -2.06883 -0.00209 -0.02642 0.00000 -0.02639 -2.09522 D31 1.09503 -0.00020 0.01439 0.00000 0.01427 1.10930 D32 -0.93135 0.00000 0.06103 0.00000 0.06100 -0.87035 D33 -3.08143 -0.00030 0.01275 0.00000 0.01280 -3.06863 D34 1.17537 -0.00010 0.05939 0.00000 0.05953 1.23491 D35 -0.97205 0.00220 0.04063 0.00000 0.04044 -0.93160 D36 -2.99843 0.00240 0.08726 0.00000 0.08718 -2.91125 D37 1.01135 -0.00127 -0.06786 0.00000 -0.06809 0.94326 D38 -2.14320 -0.00146 -0.06063 0.00000 -0.06075 -2.20395 D39 -3.06577 0.00081 -0.03804 0.00000 -0.03815 -3.10392 D40 0.06286 0.00062 -0.03081 0.00000 -0.03081 0.03206 D41 -1.06076 -0.00030 -0.06286 0.00000 -0.06318 -1.12394 D42 2.06788 -0.00049 -0.05563 0.00000 -0.05584 2.01204 D43 -0.99230 0.00066 0.01627 0.00000 0.01634 -0.97596 D44 1.03528 0.00027 0.02531 0.00000 0.02556 1.06084 D45 -3.11388 -0.00070 0.00377 0.00000 0.00378 -3.11010 D46 -0.10666 0.00175 0.08580 0.00000 0.08562 -0.02105 D47 3.10366 -0.00057 0.02489 0.00000 0.02501 3.12867 D48 3.04890 0.00196 0.07800 0.00000 0.07769 3.12660 D49 -0.02396 -0.00035 0.01709 0.00000 0.01708 -0.00687 D50 -0.05505 -0.00033 -0.02102 0.00000 -0.02100 -0.07605 D51 1.84159 0.00506 0.00473 0.00000 0.00495 1.84654 Item Value Threshold Converged? Maximum Force 0.009737 0.000450 NO RMS Force 0.001873 0.000300 NO Maximum Displacement 0.181174 0.001800 NO RMS Displacement 0.036958 0.001200 NO Predicted change in Energy=-3.500967D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.868307 1.417126 0.040672 2 6 0 1.335365 0.154462 -0.577730 3 1 0 -0.850638 2.183166 1.178667 4 6 0 -0.528156 1.287836 0.614429 5 6 0 0.224465 -0.895355 -0.642399 6 6 0 -0.300008 -1.102379 0.767857 7 6 0 -0.691558 0.018985 1.386050 8 1 0 0.514022 -1.828547 -1.169244 9 1 0 -0.333684 -2.099046 1.178812 10 1 0 -1.102197 0.066904 2.387011 11 6 0 1.538389 2.571002 0.030196 12 1 0 2.512713 2.686704 -0.423429 13 1 0 1.159477 3.486143 0.458547 14 6 0 2.576103 -0.103912 -0.991415 15 1 0 3.386125 0.609126 -0.919883 16 1 0 2.874119 -1.039063 -1.442782 17 8 0 -0.885003 -0.405676 -1.423823 18 8 0 -1.193706 2.146269 -1.836143 19 16 0 -1.578377 1.078342 -0.927333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481515 0.000000 3 H 2.199232 3.461095 0.000000 4 C 1.515264 2.485657 1.106334 0.000000 5 C 2.495734 1.529836 3.734892 2.629140 0.000000 6 C 2.870830 2.462661 3.356600 2.405976 1.518800 7 C 2.489582 2.825456 2.179907 1.494015 2.406184 8 H 3.481926 2.226391 4.844463 3.738912 1.110070 9 H 3.886337 3.308998 4.313303 3.439087 2.253267 10 H 3.348327 3.839149 2.449887 2.227610 3.444314 11 C 1.334372 2.500092 2.678964 2.501690 3.767547 12 H 2.128682 2.796821 3.759307 3.504406 4.256192 13 H 2.130782 3.493552 2.501376 2.775781 4.613443 14 C 2.509049 1.333163 4.656451 3.761931 2.505673 15 H 2.813350 2.128239 4.983139 4.258680 3.512343 16 H 3.500969 2.130864 5.579298 4.606740 2.771630 17 O 2.922576 2.441242 3.670999 2.673909 1.442681 18 O 2.882010 3.456458 3.034491 2.680517 3.561981 19 S 2.652937 3.076634 2.487062 1.877201 2.688291 6 7 8 9 10 6 C 0.000000 7 C 1.339004 0.000000 8 H 2.223133 3.375844 0.000000 9 H 1.078594 2.158026 2.511004 0.000000 10 H 2.152299 1.082979 4.341871 2.596478 0.000000 11 C 4.173437 3.650177 4.673759 5.160749 4.335641 12 H 4.867002 4.545139 4.993846 5.794183 5.275367 13 H 4.824967 4.038289 5.595735 5.826033 4.530490 14 C 3.516247 4.042901 2.694099 4.142139 4.997283 15 H 4.400601 4.721556 3.775368 5.057242 5.601302 16 H 3.868594 4.672880 2.503631 4.276251 5.630414 17 O 2.372988 2.848358 2.011627 3.153595 3.846162 18 O 4.258312 3.893587 4.377243 5.277527 4.708202 19 S 3.043590 2.694518 3.589800 4.010100 3.497804 11 12 13 14 15 11 C 0.000000 12 H 1.080958 0.000000 13 H 1.079139 1.802285 0.000000 14 C 3.045604 2.848537 4.122829 0.000000 15 H 2.857576 2.307737 3.890407 1.081514 0.000000 16 H 4.121458 3.879567 5.199283 1.080303 1.803358 17 O 4.104584 4.701922 4.782203 3.501042 4.418858 18 O 3.335860 4.003170 3.549413 4.470832 4.917031 19 S 3.585963 4.424677 3.900515 4.319901 4.986632 16 17 18 19 16 H 0.000000 17 O 3.812157 0.000000 18 O 5.181532 2.603407 0.000000 19 S 4.957199 1.711601 1.454089 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 0.733742 -0.896865 -0.553608 2 6 0 1.417162 0.037328 0.371111 3 1 0 -0.960348 -0.917623 -1.955838 4 6 0 -0.500314 -0.278522 -1.178733 5 6 0 0.604423 1.313351 0.598309 6 6 0 0.334547 1.938628 -0.759243 7 6 0 -0.241190 1.116751 -1.645797 8 1 0 1.047121 2.004645 1.345561 9 1 0 0.603785 2.969010 -0.930091 10 1 0 -0.518175 1.387738 -2.657078 11 6 0 1.087751 -2.166277 -0.762940 12 1 0 1.935528 -2.632564 -0.280945 13 1 0 0.551091 -2.836424 -1.416730 14 6 0 2.619080 -0.141424 0.919530 15 1 0 3.227919 -1.017546 0.742330 16 1 0 3.080120 0.564829 1.594588 17 8 0 -0.683316 0.994808 1.165394 18 8 0 -1.669214 -1.405418 0.954093 19 16 0 -1.654876 -0.110937 0.291908 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3742463 1.1400762 0.9516890 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 353.0985521919 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 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\exo\product\minimum 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.003199 0.001104 0.013450 Ang= 1.59 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999775 -0.006926 -0.001886 -0.019971 Ang= -2.43 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) = -0.316087916071E-01 A.U. after 10 cycles NFock= 9 Conv=0.89D-08 -V/T= 0.9991 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 -0.004388035 -0.000582082 0.000600183 2 6 -0.001968519 -0.002740083 0.000422922 3 1 0.000860406 -0.000121874 -0.000886512 4 6 0.001185091 0.002257814 0.001550557 5 6 -0.000809120 -0.002389018 0.000800062 6 6 0.003269708 -0.002140336 -0.002840768 7 6 -0.000424237 0.004003485 0.000598320 8 1 -0.000375037 0.000725523 0.000082916 9 1 -0.000287209 -0.000502809 -0.000528662 10 1 -0.000371070 0.000483891 -0.000024987 11 6 0.001329433 -0.000053909 0.001349211 12 1 0.000007054 0.000134735 -0.000048756 13 1 -0.000064472 0.000456500 0.000194319 14 6 -0.000592431 0.000922919 -0.000478111 15 1 0.000115915 0.000193765 -0.000216994 16 1 0.000052514 -0.000252623 0.000062366 17 8 0.001038512 0.002635925 0.000661183 18 8 -0.001086363 0.002242585 -0.002024208 19 16 0.002507862 -0.005274408 0.000726958 ------------------------------------------------------------------- Cartesian Forces: Max 0.005274408 RMS 0.001618987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004178453 RMS 0.000911733 Search for a local minimum. Step number 17 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 13 12 14 16 15 17 ITU= 0 -1 1 0 -1 0 -1 1 1 0 0 0 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00805 0.00974 0.01298 0.01601 0.01684 Eigenvalues --- 0.02003 0.02090 0.02195 0.02551 0.03234 Eigenvalues --- 0.03543 0.03848 0.04232 0.04812 0.04940 Eigenvalues --- 0.06558 0.07374 0.08491 0.08763 0.09546 Eigenvalues --- 0.10055 0.10713 0.10854 0.11225 0.13702 Eigenvalues --- 0.15490 0.16053 0.16703 0.17941 0.18713 Eigenvalues --- 0.22074 0.25902 0.26564 0.26827 0.26928 Eigenvalues --- 0.27129 0.27973 0.28156 0.28158 0.28692 Eigenvalues --- 0.30866 0.31914 0.35873 0.40058 0.47201 Eigenvalues --- 0.53102 0.57748 0.59000 0.73021 0.76830 Eigenvalues --- 0.82323 RFO step: Lambda=-3.66781574D-04 EMin= 8.05038781D-03 Quartic linear search produced a step of -0.00025. Iteration 1 RMS(Cart)= 0.01555159 RMS(Int)= 0.00008746 Iteration 2 RMS(Cart)= 0.00012761 RMS(Int)= 0.00001771 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001771 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79966 0.00153 0.00000 0.00692 0.00693 2.80659 R2 2.86343 -0.00363 0.00000 -0.01061 -0.01061 2.85283 R3 2.52160 0.00109 0.00000 0.00055 0.00055 2.52215 R4 2.89097 -0.00190 0.00000 -0.00293 -0.00293 2.88804 R5 2.51931 -0.00037 0.00000 0.00024 0.00024 2.51956 R6 2.09067 -0.00080 0.00000 -0.00230 -0.00230 2.08837 R7 2.82328 -0.00131 0.00000 -0.00322 -0.00321 2.82007 R8 3.54740 0.00061 0.00000 -0.00125 -0.00125 3.54615 R9 2.87012 -0.00234 0.00000 -0.00496 -0.00496 2.86516 R10 2.09773 -0.00075 0.00000 -0.00331 -0.00331 2.09442 R11 2.72627 -0.00122 0.00000 0.00406 0.00406 2.73033 R12 2.53035 0.00418 0.00000 0.00544 0.00545 2.53580 R13 2.03825 0.00027 0.00000 0.00109 0.00109 2.03934 R14 2.04653 0.00014 0.00000 0.00048 0.00048 2.04702 R15 2.04271 0.00004 0.00000 0.00001 0.00001 2.04272 R16 2.03928 0.00049 0.00000 0.00116 0.00116 2.04044 R17 2.04377 0.00020 0.00000 0.00048 0.00048 2.04425 R18 2.04148 0.00021 0.00000 0.00085 0.00085 2.04233 R19 3.23446 -0.00176 0.00000 -0.00569 -0.00571 3.22875 R20 2.74783 0.00262 0.00000 0.00308 0.00307 2.75091 A1 1.95613 0.00023 0.00000 0.00135 0.00132 1.95745 A2 2.18390 -0.00014 0.00000 0.00056 0.00052 2.18441 A3 2.14070 -0.00009 0.00000 -0.00082 -0.00087 2.13984 A4 1.95366 0.00088 0.00000 0.00276 0.00275 1.95641 A5 2.19951 -0.00098 0.00000 -0.01040 -0.01044 2.18907 A6 2.12905 0.00011 0.00000 0.00820 0.00817 2.13721 A7 1.97436 0.00011 0.00000 -0.00221 -0.00221 1.97215 A8 1.94854 -0.00050 0.00000 -0.00414 -0.00416 1.94438 A9 1.78660 -0.00030 0.00000 0.00047 0.00048 1.78708 A10 1.97363 0.00033 0.00000 0.00473 0.00474 1.97837 A11 1.92422 0.00088 0.00000 0.00156 0.00155 1.92577 A12 1.84234 -0.00058 0.00000 -0.00062 -0.00063 1.84171 A13 1.88078 -0.00074 0.00000 -0.00410 -0.00410 1.87668 A14 1.99055 0.00068 0.00000 0.00369 0.00368 1.99423 A15 1.92667 -0.00083 0.00000 -0.00700 -0.00700 1.91968 A16 2.00003 0.00029 0.00000 0.00524 0.00524 2.00527 A17 1.85838 0.00051 0.00000 0.00423 0.00420 1.86259 A18 1.80171 0.00007 0.00000 -0.00236 -0.00238 1.79934 A19 1.99930 -0.00032 0.00000 0.00150 0.00147 2.00078 A20 2.08348 -0.00038 0.00000 -0.00291 -0.00293 2.08055 A21 2.20039 0.00069 0.00000 0.00136 0.00135 2.20174 A22 2.02731 0.00021 0.00000 0.00183 0.00183 2.02914 A23 2.07288 -0.00064 0.00000 -0.00290 -0.00290 2.06998 A24 2.18297 0.00042 0.00000 0.00106 0.00106 2.18403 A25 2.15135 0.00008 0.00000 0.00123 0.00123 2.15258 A26 2.15781 0.00007 0.00000 -0.00043 -0.00043 2.15738 A27 1.97392 -0.00015 0.00000 -0.00083 -0.00083 1.97309 A28 2.15166 0.00007 0.00000 0.00123 0.00123 2.15289 A29 2.15814 -0.00008 0.00000 -0.00105 -0.00105 2.15709 A30 1.97331 0.00001 0.00000 -0.00017 -0.00017 1.97314 A31 2.03612 0.00077 0.00000 0.00046 0.00046 2.03658 A32 1.67937 0.00065 0.00000 0.00437 0.00436 1.68373 A33 1.85809 0.00141 0.00000 -0.00103 -0.00103 1.85706 A34 1.92657 0.00018 -0.00001 0.00368 0.00368 1.93024 D1 0.13123 -0.00037 0.00000 -0.01092 -0.01095 0.12028 D2 -2.96342 -0.00069 -0.00001 -0.02466 -0.02460 -2.98802 D3 -2.93659 -0.00043 0.00000 -0.02724 -0.02728 -2.96388 D4 0.25194 -0.00075 0.00000 -0.04098 -0.04094 0.21100 D5 3.02971 0.00045 0.00000 0.00870 0.00869 3.03841 D6 0.77990 0.00034 0.00000 0.00764 0.00763 0.78752 D7 -1.18329 0.00136 0.00000 0.00978 0.00976 -1.17353 D8 -0.18353 0.00051 -0.00001 0.02462 0.02461 -0.15892 D9 -2.43335 0.00039 0.00000 0.02355 0.02355 -2.40981 D10 1.88665 0.00142 0.00000 0.02569 0.02568 1.91233 D11 -0.02222 0.00010 0.00000 0.01461 0.01461 -0.00761 D12 3.10245 0.00007 -0.00001 0.01234 0.01234 3.11479 D13 -3.08260 0.00002 0.00000 -0.00344 -0.00345 -3.08605 D14 0.04206 -0.00001 0.00000 -0.00571 -0.00572 0.03634 D15 -0.97705 0.00000 0.00000 0.00755 0.00752 -0.96953 D16 3.06470 -0.00029 0.00000 0.00112 0.00108 3.06578 D17 1.04579 -0.00025 0.00000 0.00651 0.00649 1.05229 D18 2.11978 0.00027 0.00001 0.02008 0.02013 2.13992 D19 -0.12165 -0.00002 0.00001 0.01365 0.01370 -0.10796 D20 -2.14056 0.00002 0.00001 0.01904 0.01911 -2.12145 D21 -0.00845 -0.00002 0.00000 0.00111 0.00109 -0.00736 D22 -3.13618 0.00005 0.00000 0.00004 0.00002 -3.13616 D23 -3.09870 -0.00039 0.00000 -0.01371 -0.01369 -3.11240 D24 0.05675 -0.00032 -0.00001 -0.01478 -0.01477 0.04199 D25 -0.87399 0.00008 -0.00001 0.00162 0.00159 -0.87240 D26 2.26002 0.00025 0.00000 0.00088 0.00087 2.26088 D27 -3.12420 0.00008 0.00000 0.00422 0.00422 -3.11998 D28 0.00981 0.00025 0.00000 0.00348 0.00349 0.01330 D29 1.05396 -0.00080 -0.00001 -0.00001 -0.00002 1.05394 D30 -2.09522 -0.00063 0.00000 -0.00075 -0.00075 -2.09597 D31 1.10930 -0.00054 0.00000 -0.00173 -0.00174 1.10756 D32 -0.87035 -0.00132 0.00001 -0.00704 -0.00704 -0.87739 D33 -3.06863 -0.00017 0.00000 -0.00331 -0.00331 -3.07194 D34 1.23491 -0.00095 0.00001 -0.00861 -0.00861 1.22630 D35 -0.93160 0.00036 0.00001 0.00290 0.00291 -0.92869 D36 -2.91125 -0.00042 0.00001 -0.00241 -0.00239 -2.91364 D37 0.94326 -0.00025 -0.00001 0.00206 0.00205 0.94530 D38 -2.20395 -0.00079 -0.00001 -0.00794 -0.00794 -2.21189 D39 -3.10392 0.00027 0.00000 0.00760 0.00759 -3.09633 D40 0.03206 -0.00027 0.00000 -0.00239 -0.00240 0.02966 D41 -1.12394 0.00082 -0.00001 0.01010 0.01010 -1.11384 D42 2.01204 0.00028 -0.00001 0.00011 0.00012 2.01216 D43 -0.97596 0.00075 0.00000 0.00023 0.00024 -0.97572 D44 1.06084 -0.00026 0.00000 -0.00587 -0.00587 1.05497 D45 -3.11010 0.00033 0.00000 0.00084 0.00084 -3.10927 D46 -0.02105 -0.00044 0.00001 -0.00712 -0.00712 -0.02817 D47 3.12867 -0.00061 0.00000 -0.00631 -0.00632 3.12235 D48 3.12660 0.00015 0.00001 0.00367 0.00369 3.13029 D49 -0.00687 -0.00002 0.00000 0.00448 0.00449 -0.00238 D50 -0.07605 0.00034 0.00000 0.00153 0.00152 -0.07453 D51 1.84654 0.00221 0.00000 0.00324 0.00325 1.84979 Item Value Threshold Converged? Maximum Force 0.004178 0.000450 NO RMS Force 0.000912 0.000300 NO Maximum Displacement 0.054681 0.001800 NO RMS Displacement 0.015570 0.001200 NO Predicted change in Energy=-1.848862D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.863659 1.414055 0.040922 2 6 0 1.330241 0.147204 -0.578070 3 1 0 -0.851777 2.191435 1.162002 4 6 0 -0.530350 1.291318 0.607246 5 6 0 0.224113 -0.905784 -0.635980 6 6 0 -0.296035 -1.099651 0.774924 7 6 0 -0.693134 0.027875 1.384563 8 1 0 0.511087 -1.839393 -1.159806 9 1 0 -0.331820 -2.094795 1.190880 10 1 0 -1.107454 0.083580 2.383879 11 6 0 1.545055 2.561640 0.049857 12 1 0 2.523044 2.675258 -0.396358 13 1 0 1.171124 3.475360 0.487074 14 6 0 2.569659 -0.092772 -1.006928 15 1 0 3.370007 0.632690 -0.948819 16 1 0 2.876128 -1.025778 -1.458156 17 8 0 -0.883570 -0.415732 -1.423648 18 8 0 -1.190200 2.136343 -1.849124 19 16 0 -1.574017 1.069232 -0.936398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485181 0.000000 3 H 2.191770 3.459470 0.000000 4 C 1.509651 2.485109 1.105116 0.000000 5 C 2.499774 1.528286 3.739390 2.634782 0.000000 6 C 2.863977 2.455609 3.360048 2.408267 1.516175 7 C 2.480013 2.821385 2.180754 1.492316 2.407417 8 H 3.485826 2.226208 4.847242 3.742781 1.108320 9 H 3.881185 3.304269 4.317748 3.441773 2.249494 10 H 3.338397 3.836606 2.449776 2.224433 3.445498 11 C 1.334665 2.503984 2.668094 2.496339 3.773366 12 H 2.129649 2.801223 3.748598 3.499389 4.262201 13 H 2.131329 3.498066 2.489201 2.771190 4.620876 14 C 2.505785 1.333291 4.650601 3.759164 2.510016 15 H 2.805691 2.129271 4.970786 4.250637 3.515881 16 H 3.500008 2.130776 5.577899 4.608569 2.779129 17 O 2.923336 2.435746 3.672044 2.676436 1.444829 18 O 2.883107 3.453241 3.030584 2.680153 3.567427 19 S 2.648834 3.068102 2.486815 1.876539 2.687789 6 7 8 9 10 6 C 0.000000 7 C 1.341888 0.000000 8 H 2.223026 3.377966 0.000000 9 H 1.079172 2.161895 2.510268 0.000000 10 H 2.155730 1.083234 4.344560 2.601956 0.000000 11 C 4.161776 3.634679 4.679900 5.148493 4.315581 12 H 4.854795 4.530354 5.001289 5.781260 5.256141 13 H 4.813121 4.020708 5.603076 5.812126 4.504881 14 C 3.521506 4.047173 2.704030 4.154160 5.004981 15 H 4.405923 4.724361 3.785384 5.071588 5.608570 16 H 3.880041 4.683040 2.518810 4.295477 5.644540 17 O 2.376270 2.849404 2.010346 3.155857 3.846647 18 O 4.261081 3.892228 4.379042 5.280243 4.705209 19 S 3.043997 2.692070 3.585759 4.009917 3.494772 11 12 13 14 15 11 C 0.000000 12 H 1.080962 0.000000 13 H 1.079754 1.802305 0.000000 14 C 3.035211 2.834952 4.113332 0.000000 15 H 2.837014 2.279176 3.870097 1.081770 0.000000 16 H 4.112836 3.866490 5.191454 1.080754 1.803844 17 O 4.115116 4.713232 4.797209 3.493244 4.406537 18 O 3.356877 4.023572 3.581429 4.451380 4.885387 19 S 3.595635 4.433607 3.918102 4.304101 4.963275 16 17 18 19 16 H 0.000000 17 O 3.809026 0.000000 18 O 5.165935 2.605406 0.000000 19 S 4.946220 1.708581 1.455716 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 0.743544 -0.887291 -0.549666 2 6 0 1.410316 0.062902 0.376786 3 1 0 -0.944605 -0.950238 -1.946106 4 6 0 -0.495635 -0.295808 -1.177063 5 6 0 0.585797 1.331869 0.590209 6 6 0 0.315570 1.935624 -0.774066 7 6 0 -0.252677 1.097134 -1.654232 8 1 0 1.013539 2.033117 1.334293 9 1 0 0.570210 2.969050 -0.952393 10 1 0 -0.533779 1.354354 -2.668242 11 6 0 1.130354 -2.145613 -0.769521 12 1 0 1.986825 -2.596472 -0.288210 13 1 0 0.612212 -2.823134 -1.431610 14 6 0 2.604152 -0.118152 0.942153 15 1 0 3.211451 -0.998626 0.780351 16 1 0 3.060041 0.592200 1.617131 17 8 0 -0.699600 0.996008 1.158086 18 8 0 -1.652209 -1.421130 0.962845 19 16 0 -1.650622 -0.128953 0.292483 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3717000 1.1401524 0.9550839 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 353.1489447769 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: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\exo\product\minimum 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.002304 0.001537 -0.006404 Ang= 0.80 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) = -0.318659276684E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9991 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 -0.000516343 -0.001588830 -0.000370490 2 6 -0.000907564 0.000600148 -0.000210737 3 1 0.000111378 0.000262827 -0.000312881 4 6 -0.000524325 0.001506200 0.001518388 5 6 -0.000484843 -0.000529098 0.000221105 6 6 0.000530802 -0.000270043 -0.000867666 7 6 0.000115745 0.000412745 0.000289236 8 1 -0.000014099 0.000028853 -0.000020378 9 1 -0.000192503 -0.000009033 -0.000168045 10 1 -0.000190484 0.000061566 -0.000092762 11 6 0.001233140 0.000010910 0.000866302 12 1 -0.000004356 0.000063769 0.000063843 13 1 -0.000005890 0.000190798 -0.000014487 14 6 -0.000859445 -0.000202920 -0.000506412 15 1 -0.000014623 0.000051630 -0.000065537 16 1 0.000016469 -0.000057222 0.000049696 17 8 0.001505935 0.001777137 0.001302986 18 8 -0.001280103 0.001031923 -0.001134494 19 16 0.001481108 -0.003341360 -0.000547666 ------------------------------------------------------------------- Cartesian Forces: Max 0.003341360 RMS 0.000831164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001819970 RMS 0.000521513 Search for a local minimum. Step number 18 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 13 12 14 16 15 17 18 DE= -2.57D-04 DEPred=-1.85D-04 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 9.17D-02 DXNew= 5.2055D-01 2.7499D-01 Trust test= 1.39D+00 RLast= 9.17D-02 DXMaxT set to 3.10D-01 ITU= 1 0 -1 1 0 -1 0 -1 1 1 0 0 0 0 0 1 1 0 Eigenvalues --- 0.00631 0.00976 0.01271 0.01555 0.01650 Eigenvalues --- 0.01725 0.02009 0.02214 0.02517 0.03229 Eigenvalues --- 0.03424 0.03698 0.04230 0.04816 0.04979 Eigenvalues --- 0.06561 0.07303 0.08491 0.08763 0.09293 Eigenvalues --- 0.09960 0.10612 0.10733 0.11230 0.13722 Eigenvalues --- 0.15790 0.16105 0.16794 0.17502 0.19378 Eigenvalues --- 0.22097 0.26187 0.26690 0.26831 0.26927 Eigenvalues --- 0.27155 0.27962 0.28158 0.28475 0.28816 Eigenvalues --- 0.30942 0.31968 0.37718 0.39987 0.47938 Eigenvalues --- 0.53289 0.54259 0.61815 0.73446 0.76857 Eigenvalues --- 0.83970 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 RFO step: Lambda=-6.41836148D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.67200 -0.67200 Iteration 1 RMS(Cart)= 0.03099199 RMS(Int)= 0.00025052 Iteration 2 RMS(Cart)= 0.00041532 RMS(Int)= 0.00004267 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00004267 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80659 -0.00029 0.00466 -0.00270 0.00197 2.80855 R2 2.85283 0.00029 -0.00713 0.00264 -0.00447 2.84835 R3 2.52215 0.00086 0.00037 -0.00010 0.00028 2.52243 R4 2.88804 -0.00113 -0.00197 0.00144 -0.00053 2.88751 R5 2.51956 -0.00059 0.00016 -0.00005 0.00011 2.51967 R6 2.08837 0.00002 -0.00155 0.00039 -0.00116 2.08721 R7 2.82007 0.00005 -0.00216 -0.00019 -0.00235 2.81772 R8 3.54615 0.00112 -0.00084 -0.00200 -0.00284 3.54330 R9 2.86516 -0.00080 -0.00333 -0.00125 -0.00457 2.86059 R10 2.09442 -0.00002 -0.00222 -0.00055 -0.00277 2.09165 R11 2.73033 -0.00172 0.00273 0.00398 0.00671 2.73704 R12 2.53580 0.00067 0.00366 -0.00005 0.00362 2.53942 R13 2.03934 -0.00005 0.00073 -0.00004 0.00069 2.04003 R14 2.04702 -0.00001 0.00032 -0.00016 0.00017 2.04718 R15 2.04272 -0.00002 0.00001 -0.00041 -0.00040 2.04232 R16 2.04044 0.00016 0.00078 0.00001 0.00079 2.04123 R17 2.04425 0.00002 0.00032 0.00021 0.00053 2.04478 R18 2.04233 0.00003 0.00057 -0.00008 0.00049 2.04282 R19 3.22875 -0.00157 -0.00384 -0.00397 -0.00782 3.22093 R20 2.75091 0.00113 0.00207 -0.00092 0.00115 2.75205 A1 1.95745 -0.00015 0.00088 0.00125 0.00188 1.95933 A2 2.18441 -0.00041 0.00035 -0.00025 0.00004 2.18445 A3 2.13984 0.00056 -0.00058 -0.00022 -0.00087 2.13897 A4 1.95641 0.00056 0.00185 0.00242 0.00411 1.96051 A5 2.18907 0.00043 -0.00701 0.00288 -0.00409 2.18498 A6 2.13721 -0.00099 0.00549 -0.00537 0.00017 2.13738 A7 1.97215 0.00031 -0.00148 0.00032 -0.00112 1.97103 A8 1.94438 -0.00038 -0.00279 -0.00225 -0.00507 1.93931 A9 1.78708 -0.00005 0.00032 0.00732 0.00761 1.79468 A10 1.97837 0.00015 0.00318 0.00380 0.00698 1.98535 A11 1.92577 0.00048 0.00104 -0.00362 -0.00259 1.92318 A12 1.84171 -0.00058 -0.00042 -0.00584 -0.00623 1.83548 A13 1.87668 0.00015 -0.00275 0.00683 0.00397 1.88065 A14 1.99423 0.00006 0.00247 -0.00467 -0.00216 1.99207 A15 1.91968 -0.00025 -0.00470 -0.00560 -0.01030 1.90937 A16 2.00527 0.00007 0.00352 0.00339 0.00692 2.01219 A17 1.86259 -0.00016 0.00282 -0.00636 -0.00351 1.85908 A18 1.79934 0.00009 -0.00160 0.00532 0.00369 1.80303 A19 2.00078 -0.00004 0.00099 0.00197 0.00290 2.00368 A20 2.08055 -0.00006 -0.00197 -0.00029 -0.00227 2.07828 A21 2.20174 0.00009 0.00091 -0.00171 -0.00082 2.20092 A22 2.02914 0.00005 0.00123 -0.00025 0.00094 2.03008 A23 2.06998 -0.00011 -0.00195 0.00020 -0.00173 2.06826 A24 2.18403 0.00006 0.00071 0.00006 0.00079 2.18482 A25 2.15258 0.00005 0.00083 0.00074 0.00157 2.15415 A26 2.15738 0.00007 -0.00029 0.00024 -0.00006 2.15732 A27 1.97309 -0.00011 -0.00056 -0.00101 -0.00157 1.97152 A28 2.15289 -0.00001 0.00083 -0.00074 0.00008 2.15298 A29 2.15709 0.00000 -0.00070 0.00071 0.00001 2.15710 A30 1.97314 0.00002 -0.00012 0.00002 -0.00010 1.97304 A31 2.03658 0.00113 0.00031 0.00067 0.00096 2.03755 A32 1.68373 -0.00030 0.00293 0.00163 0.00453 1.68826 A33 1.85706 0.00162 -0.00069 -0.00041 -0.00112 1.85594 A34 1.93024 0.00023 0.00247 0.00513 0.00756 1.93781 D1 0.12028 -0.00056 -0.00736 -0.02735 -0.03477 0.08552 D2 -2.98802 -0.00051 -0.01653 -0.02516 -0.04168 -3.02970 D3 -2.96388 -0.00056 -0.01833 -0.04248 -0.06091 -3.02478 D4 0.21100 -0.00051 -0.02751 -0.04030 -0.06782 0.14318 D5 3.03841 0.00037 0.00584 0.02033 0.02614 3.06455 D6 0.78752 0.00023 0.00513 0.01677 0.02185 0.80937 D7 -1.17353 0.00107 0.00656 0.02059 0.02712 -1.14640 D8 -0.15892 0.00033 0.01654 0.03501 0.05153 -0.10739 D9 -2.40981 0.00019 0.01582 0.03145 0.04723 -2.36257 D10 1.91233 0.00103 0.01726 0.03528 0.05251 1.96484 D11 -0.00761 -0.00005 0.00982 0.00557 0.01537 0.00776 D12 3.11479 -0.00007 0.00829 0.00341 0.01169 3.12647 D13 -3.08605 -0.00002 -0.00232 -0.01112 -0.01342 -3.09947 D14 0.03634 -0.00004 -0.00384 -0.01327 -0.01710 0.01924 D15 -0.96953 0.00029 0.00505 0.02308 0.02810 -0.94143 D16 3.06578 0.00002 0.00073 0.01645 0.01717 3.08295 D17 1.05229 0.00005 0.00436 0.01638 0.02071 1.07300 D18 2.13992 0.00027 0.01353 0.02115 0.03470 2.17461 D19 -0.10796 0.00001 0.00921 0.01452 0.02377 -0.08419 D20 -2.12145 0.00003 0.01284 0.01445 0.02731 -2.09414 D21 -0.00736 -0.00008 0.00074 -0.00735 -0.00665 -0.01400 D22 -3.13616 -0.00007 0.00001 -0.00629 -0.00631 3.14072 D23 -3.11240 -0.00006 -0.00920 -0.00511 -0.01428 -3.12668 D24 0.04199 -0.00005 -0.00992 -0.00406 -0.01395 0.02804 D25 -0.87240 0.00018 0.00107 0.00135 0.00244 -0.86996 D26 2.26088 0.00031 0.00058 0.00174 0.00232 2.26320 D27 -3.11998 -0.00005 0.00283 -0.00036 0.00247 -3.11751 D28 0.01330 0.00008 0.00234 0.00003 0.00236 0.01565 D29 1.05394 -0.00035 -0.00001 0.00581 0.00581 1.05974 D30 -2.09597 -0.00022 -0.00050 0.00620 0.00569 -2.09028 D31 1.10756 -0.00059 -0.00117 -0.00334 -0.00459 1.10298 D32 -0.87739 -0.00113 -0.00473 -0.00934 -0.01410 -0.89149 D33 -3.07194 -0.00002 -0.00222 -0.00059 -0.00286 -3.07480 D34 1.22630 -0.00057 -0.00578 -0.00659 -0.01238 1.21392 D35 -0.92869 0.00008 0.00195 -0.00168 0.00026 -0.92844 D36 -2.91364 -0.00047 -0.00161 -0.00768 -0.00926 -2.92290 D37 0.94530 -0.00012 0.00137 -0.00495 -0.00365 0.94166 D38 -2.21189 -0.00028 -0.00534 -0.00774 -0.01312 -2.22501 D39 -3.09633 0.00014 0.00510 -0.00286 0.00221 -3.09412 D40 0.02966 -0.00002 -0.00161 -0.00565 -0.00727 0.02240 D41 -1.11384 0.00018 0.00679 0.00139 0.00816 -1.10568 D42 2.01216 0.00002 0.00008 -0.00140 -0.00132 2.01084 D43 -0.97572 0.00010 0.00016 0.00031 0.00054 -0.97518 D44 1.05497 0.00006 -0.00395 0.00197 -0.00196 1.05301 D45 -3.10927 0.00011 0.00056 0.00556 0.00614 -3.10312 D46 -0.02817 -0.00004 -0.00479 -0.00433 -0.00914 -0.03731 D47 3.12235 -0.00018 -0.00425 -0.00474 -0.00900 3.11335 D48 3.13029 0.00013 0.00248 -0.00133 0.00112 3.13141 D49 -0.00238 -0.00001 0.00302 -0.00175 0.00126 -0.00112 D50 -0.07453 0.00012 0.00102 -0.00193 -0.00092 -0.07544 D51 1.84979 0.00182 0.00218 -0.00033 0.00187 1.85166 Item Value Threshold Converged? Maximum Force 0.001820 0.000450 NO RMS Force 0.000522 0.000300 NO Maximum Displacement 0.120449 0.001800 NO RMS Displacement 0.030991 0.001200 NO Predicted change in Energy=-1.533867D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.861857 1.412717 0.040723 2 6 0 1.325840 0.147124 -0.585257 3 1 0 -0.863449 2.206646 1.127995 4 6 0 -0.536285 1.298002 0.592032 5 6 0 0.230731 -0.917853 -0.622132 6 6 0 -0.292310 -1.091089 0.787789 7 6 0 -0.701454 0.043351 1.380620 8 1 0 0.526006 -1.853120 -1.135178 9 1 0 -0.329640 -2.081576 1.215511 10 1 0 -1.126908 0.109792 2.374684 11 6 0 1.563072 2.547375 0.091427 12 1 0 2.551205 2.655974 -0.332619 13 1 0 1.195368 3.457800 0.541639 14 6 0 2.557853 -0.077049 -1.043200 15 1 0 3.347775 0.661794 -1.012032 16 1 0 2.867985 -1.009394 -1.493912 17 8 0 -0.880494 -0.437878 -1.417496 18 8 0 -1.198642 2.111517 -1.872178 19 16 0 -1.572749 1.047952 -0.950360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486222 0.000000 3 H 2.188417 3.459747 0.000000 4 C 1.507284 2.485566 1.104503 0.000000 5 C 2.503848 1.528005 3.744685 2.640553 0.000000 6 C 2.856441 2.456997 3.364074 2.409481 1.513757 7 C 2.472737 2.825838 2.184012 1.491074 2.409128 8 H 3.487295 2.223314 4.851210 3.747170 1.106855 9 H 3.874258 3.309152 4.322205 3.442815 2.246152 10 H 3.331693 3.844297 2.453658 2.222280 3.446759 11 C 1.334812 2.505072 2.660559 2.493760 3.780490 12 H 2.130485 2.803511 3.741010 3.497379 4.270908 13 H 2.131786 3.499642 2.479502 2.768735 4.629387 14 C 2.504135 1.333350 4.651307 3.760112 2.509930 15 H 2.802136 2.129611 4.969980 4.250142 3.516145 16 H 3.499467 2.131056 5.580404 4.611322 2.779117 17 O 2.930340 2.429559 3.670602 2.677678 1.448378 18 O 2.897097 3.447900 3.020338 2.678218 3.575304 19 S 2.653791 3.057223 2.482989 1.875034 2.687874 6 7 8 9 10 6 C 0.000000 7 C 1.343801 0.000000 8 H 2.224441 3.381198 0.000000 9 H 1.079539 2.163521 2.511984 0.000000 10 H 2.157986 1.083323 4.347906 2.604115 0.000000 11 C 4.143161 3.613894 4.684487 5.125730 4.288480 12 H 4.835429 4.510075 5.007740 5.756766 5.228867 13 H 4.792303 3.995033 5.609423 5.784846 4.467905 14 C 3.536132 4.063556 2.700240 4.178221 5.029345 15 H 4.422915 4.743787 3.781843 5.100138 5.638913 16 H 3.898756 4.702351 2.515041 4.326125 5.672547 17 O 2.374011 2.844836 2.015156 3.152445 3.839439 18 O 4.260698 3.886541 4.385877 5.279301 4.695518 19 S 3.039109 2.683626 3.585408 4.003781 3.483509 11 12 13 14 15 11 C 0.000000 12 H 1.080747 0.000000 13 H 1.080172 1.801540 0.000000 14 C 3.027303 2.823895 4.106487 0.000000 15 H 2.821029 2.252306 3.855438 1.082052 0.000000 16 H 4.106909 3.857962 5.186226 1.081014 1.804238 17 O 4.142415 4.746096 4.829463 3.477431 4.387703 18 O 3.416546 4.089991 3.656538 4.425865 4.848862 19 S 3.628631 4.469266 3.961805 4.282070 4.936040 16 17 18 19 16 H 0.000000 17 O 3.792567 0.000000 18 O 5.140099 2.609093 0.000000 19 S 4.924251 1.704443 1.456322 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 0.777404 -0.868088 -0.540954 2 6 0 1.398807 0.111976 0.387586 3 1 0 -0.914763 -1.025379 -1.919721 4 6 0 -0.485690 -0.337614 -1.169519 5 6 0 0.542841 1.364924 0.567146 6 6 0 0.253277 1.927108 -0.808195 7 6 0 -0.293032 1.053411 -1.670750 8 1 0 0.949242 2.089757 1.298298 9 1 0 0.470347 2.965789 -1.006759 10 1 0 -0.589852 1.282422 -2.687136 11 6 0 1.238729 -2.097071 -0.782828 12 1 0 2.121439 -2.505094 -0.311284 13 1 0 0.758746 -2.794560 -1.453571 14 6 0 2.580323 -0.039504 0.986665 15 1 0 3.204196 -0.914363 0.859226 16 1 0 3.008699 0.691627 1.657883 17 8 0 -0.735820 0.996143 1.138832 18 8 0 -1.612561 -1.456543 0.987102 19 16 0 -1.643560 -0.174866 0.296293 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3680356 1.1358321 0.9591971 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 353.1054694566 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: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\exo\product\minimum 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999835 0.005960 0.002152 -0.017002 Ang= 2.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.320756417649E-01 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9991 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 0.001328618 -0.001851701 -0.000203896 2 6 -0.000423144 0.001327068 -0.000163294 3 1 -0.000138555 0.000312110 0.000250815 4 6 -0.001327878 0.000943809 0.001047896 5 6 -0.000850993 0.002170160 -0.000639584 6 6 -0.000923973 0.000605985 0.000635714 7 6 0.000832695 -0.001694928 0.000431575 8 1 -0.000369314 -0.000501101 -0.000079035 9 1 -0.000132909 0.000198307 0.000065491 10 1 -0.000020276 -0.000229306 -0.000054439 11 6 0.000809997 0.000370608 0.000224031 12 1 0.000056682 -0.000025468 0.000052582 13 1 0.000030537 -0.000035514 -0.000048137 14 6 -0.000681311 -0.000522381 -0.000558000 15 1 -0.000031280 -0.000086079 0.000060537 16 1 -0.000047108 0.000088287 -0.000048202 17 8 0.002594829 0.000241423 0.001377777 18 8 -0.001102404 0.000371058 -0.000873509 19 16 0.000395786 -0.001682337 -0.001478320 ------------------------------------------------------------------- Cartesian Forces: Max 0.002594829 RMS 0.000845743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002651014 RMS 0.000593846 Search for a local minimum. Step number 19 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 12 14 16 15 17 18 19 DE= -2.10D-04 DEPred=-1.53D-04 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 1.67D-01 DXNew= 5.2055D-01 5.0149D-01 Trust test= 1.37D+00 RLast= 1.67D-01 DXMaxT set to 5.01D-01 ITU= 1 1 0 -1 1 0 -1 0 -1 1 1 0 0 0 0 0 1 1 0 Eigenvalues --- 0.00445 0.00973 0.01193 0.01488 0.01626 Eigenvalues --- 0.01705 0.02026 0.02203 0.02529 0.03212 Eigenvalues --- 0.03393 0.03699 0.04236 0.04802 0.05004 Eigenvalues --- 0.06641 0.07345 0.08490 0.08767 0.09051 Eigenvalues --- 0.09971 0.10588 0.10738 0.11226 0.13844 Eigenvalues --- 0.15955 0.16450 0.16705 0.17360 0.20300 Eigenvalues --- 0.22150 0.26082 0.26730 0.26793 0.26915 Eigenvalues --- 0.27178 0.27961 0.28163 0.28425 0.28789 Eigenvalues --- 0.30731 0.31643 0.37505 0.39618 0.47269 Eigenvalues --- 0.52724 0.53876 0.66248 0.74868 0.76897 Eigenvalues --- 0.89296 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 RFO step: Lambda=-5.64734814D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.63855 -0.70037 0.06182 Iteration 1 RMS(Cart)= 0.03003229 RMS(Int)= 0.00023398 Iteration 2 RMS(Cart)= 0.00039503 RMS(Int)= 0.00006058 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00006058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80855 -0.00104 0.00083 -0.00068 0.00016 2.80871 R2 2.84835 0.00182 -0.00220 0.00250 0.00030 2.84866 R3 2.52243 0.00074 0.00014 0.00019 0.00033 2.52276 R4 2.88751 -0.00091 -0.00016 -0.00108 -0.00123 2.88628 R5 2.51967 -0.00043 0.00006 0.00036 0.00041 2.52008 R6 2.08721 0.00042 -0.00060 -0.00021 -0.00081 2.08640 R7 2.81772 0.00099 -0.00130 0.00168 0.00036 2.81808 R8 3.54330 0.00189 -0.00174 -0.00002 -0.00176 3.54155 R9 2.86059 0.00043 -0.00261 0.00081 -0.00179 2.85879 R10 2.09165 0.00036 -0.00156 0.00163 0.00007 2.09172 R11 2.73704 -0.00265 0.00403 -0.00360 0.00043 2.73747 R12 2.53942 -0.00144 0.00197 -0.00009 0.00187 2.54128 R13 2.04003 -0.00015 0.00038 -0.00019 0.00018 2.04022 R14 2.04718 -0.00006 0.00008 -0.00004 0.00004 2.04722 R15 2.04232 0.00003 -0.00026 0.00015 -0.00011 2.04221 R16 2.04123 -0.00006 0.00043 -0.00021 0.00023 2.04145 R17 2.04478 -0.00008 0.00031 -0.00028 0.00003 2.04481 R18 2.04282 -0.00007 0.00026 -0.00015 0.00011 2.04293 R19 3.22093 -0.00099 -0.00464 -0.00119 -0.00584 3.21509 R20 2.75205 0.00054 0.00054 0.00046 0.00100 2.75305 A1 1.95933 -0.00034 0.00112 0.00097 0.00172 1.96105 A2 2.18445 -0.00041 -0.00001 -0.00198 -0.00198 2.18247 A3 2.13897 0.00075 -0.00050 0.00115 0.00065 2.13962 A4 1.96051 0.00022 0.00245 0.00000 0.00219 1.96271 A5 2.18498 0.00095 -0.00197 0.00278 0.00092 2.18590 A6 2.13738 -0.00117 -0.00040 -0.00263 -0.00292 2.13446 A7 1.97103 0.00032 -0.00058 -0.00079 -0.00132 1.96972 A8 1.93931 -0.00031 -0.00298 -0.00849 -0.01152 1.92779 A9 1.79468 -0.00017 0.00483 0.00355 0.00830 1.80298 A10 1.98535 -0.00009 0.00417 -0.00047 0.00367 1.98902 A11 1.92318 0.00038 -0.00175 0.00296 0.00120 1.92439 A12 1.83548 -0.00016 -0.00394 0.00431 0.00045 1.83593 A13 1.88065 0.00045 0.00279 0.00157 0.00422 1.88487 A14 1.99207 -0.00001 -0.00161 0.00860 0.00704 1.99911 A15 1.90937 0.00017 -0.00615 -0.00364 -0.00980 1.89957 A16 2.01219 -0.00030 0.00409 -0.00411 -0.00006 2.01213 A17 1.85908 0.00003 -0.00250 0.00253 0.00009 1.85917 A18 1.80303 -0.00035 0.00250 -0.00578 -0.00327 1.79975 A19 2.00368 0.00005 0.00176 -0.00010 0.00162 2.00530 A20 2.07828 0.00016 -0.00127 0.00034 -0.00093 2.07735 A21 2.20092 -0.00021 -0.00061 -0.00020 -0.00080 2.20012 A22 2.03008 -0.00015 0.00049 0.00017 0.00059 2.03067 A23 2.06826 0.00030 -0.00092 0.00053 -0.00036 2.06789 A24 2.18482 -0.00015 0.00044 -0.00067 -0.00020 2.18462 A25 2.15415 -0.00002 0.00092 0.00003 0.00095 2.15510 A26 2.15732 0.00003 -0.00001 -0.00029 -0.00030 2.15702 A27 1.97152 -0.00001 -0.00095 0.00026 -0.00069 1.97083 A28 2.15298 0.00002 -0.00002 0.00059 0.00057 2.15354 A29 2.15710 -0.00001 0.00007 -0.00044 -0.00037 2.15673 A30 1.97304 0.00000 -0.00005 -0.00014 -0.00019 1.97285 A31 2.03755 0.00118 0.00059 0.00189 0.00243 2.03998 A32 1.68826 -0.00096 0.00262 -0.00055 0.00203 1.69029 A33 1.85594 0.00175 -0.00065 0.00165 0.00097 1.85691 A34 1.93781 0.00021 0.00460 0.00099 0.00554 1.94335 D1 0.08552 -0.00045 -0.02152 -0.01389 -0.03546 0.05005 D2 -3.02970 -0.00036 -0.02509 -0.02017 -0.04533 -3.07503 D3 -3.02478 -0.00031 -0.03720 -0.01913 -0.05637 -3.08116 D4 0.14318 -0.00021 -0.04078 -0.02541 -0.06624 0.07694 D5 3.06455 0.00019 0.01616 0.00574 0.02189 3.08644 D6 0.80937 0.00030 0.01348 0.01436 0.02778 0.83715 D7 -1.14640 0.00069 0.01672 0.01103 0.02774 -1.11866 D8 -0.10739 0.00002 0.03138 0.01076 0.04216 -0.06524 D9 -2.36257 0.00014 0.02871 0.01938 0.04804 -2.31453 D10 1.96484 0.00053 0.03194 0.01606 0.04801 2.01284 D11 0.00776 -0.00015 0.00891 -0.00054 0.00834 0.01610 D12 3.12647 -0.00011 0.00670 -0.00058 0.00610 3.13257 D13 -3.09947 0.00002 -0.00836 -0.00629 -0.01462 -3.11409 D14 0.01924 0.00007 -0.01057 -0.00633 -0.01687 0.00237 D15 -0.94143 0.00013 0.01748 0.00808 0.02555 -0.91588 D16 3.08295 0.00016 0.01089 0.00556 0.01643 3.09938 D17 1.07300 0.00050 0.01283 0.01002 0.02282 1.09582 D18 2.17461 0.00008 0.02091 0.01426 0.03515 2.20977 D19 -0.08419 0.00011 0.01433 0.01174 0.02603 -0.05816 D20 -2.09414 0.00044 0.01626 0.01620 0.03242 -2.06172 D21 -0.01400 0.00002 -0.00431 0.00728 0.00296 -0.01105 D22 3.14072 0.00003 -0.00403 0.00680 0.00276 -3.13971 D23 -3.12668 0.00010 -0.00827 0.00035 -0.00791 -3.13459 D24 0.02804 0.00011 -0.00799 -0.00013 -0.00811 0.01993 D25 -0.86996 -0.00002 0.00146 -0.01134 -0.00981 -0.87977 D26 2.26320 0.00020 0.00143 -0.00754 -0.00606 2.25714 D27 -3.11751 -0.00012 0.00132 -0.00242 -0.00107 -3.11858 D28 0.01565 0.00010 0.00129 0.00138 0.00267 0.01833 D29 1.05974 -0.00042 0.00371 -0.00871 -0.00499 1.05475 D30 -2.09028 -0.00021 0.00368 -0.00490 -0.00125 -2.09153 D31 1.10298 -0.00039 -0.00282 -0.00465 -0.00758 1.09539 D32 -0.89149 -0.00071 -0.00857 -0.00593 -0.01456 -0.90605 D33 -3.07480 0.00008 -0.00162 -0.00215 -0.00383 -3.07863 D34 1.21392 -0.00025 -0.00737 -0.00343 -0.01081 1.20311 D35 -0.92844 0.00009 -0.00002 0.00160 0.00155 -0.92689 D36 -2.92290 -0.00024 -0.00577 0.00031 -0.00543 -2.92833 D37 0.94166 0.00016 -0.00245 -0.00463 -0.00718 0.93448 D38 -2.22501 0.00013 -0.00789 -0.00311 -0.01106 -2.23607 D39 -3.09412 0.00030 0.00094 0.00518 0.00607 -3.08806 D40 0.02240 0.00027 -0.00449 0.00669 0.00219 0.02458 D41 -1.10568 -0.00028 0.00459 -0.00248 0.00207 -1.10360 D42 2.01084 -0.00031 -0.00085 -0.00097 -0.00181 2.00903 D43 -0.97518 -0.00037 0.00033 -0.00456 -0.00411 -0.97929 D44 1.05301 0.00026 -0.00089 -0.00318 -0.00404 1.04897 D45 -3.10312 -0.00024 0.00387 -0.00958 -0.00569 -3.10881 D46 -0.03731 0.00020 -0.00540 0.00856 0.00316 -0.03415 D47 3.11335 -0.00003 -0.00536 0.00446 -0.00086 3.11248 D48 3.13141 0.00022 0.00049 0.00692 0.00736 3.13877 D49 -0.00112 -0.00001 0.00053 0.00282 0.00333 0.00221 D50 -0.07544 -0.00008 -0.00068 0.00269 0.00202 -0.07342 D51 1.85166 0.00147 0.00100 0.00452 0.00553 1.85719 Item Value Threshold Converged? Maximum Force 0.002651 0.000450 NO RMS Force 0.000594 0.000300 NO Maximum Displacement 0.126931 0.001800 NO RMS Displacement 0.030045 0.001200 NO Predicted change in Energy=-9.942220D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.859847 1.412443 0.042716 2 6 0 1.323352 0.149820 -0.589787 3 1 0 -0.879052 2.219518 1.095889 4 6 0 -0.546301 1.304582 0.575165 5 6 0 0.238924 -0.925573 -0.608612 6 6 0 -0.288745 -1.081912 0.800541 7 6 0 -0.705056 0.058533 1.378925 8 1 0 0.533878 -1.867174 -1.110210 9 1 0 -0.327288 -2.067719 1.239074 10 1 0 -1.135153 0.134541 2.370322 11 6 0 1.578858 2.533644 0.132855 12 1 0 2.578396 2.634471 -0.265451 13 1 0 1.215035 3.441704 0.591211 14 6 0 2.545931 -0.062526 -1.078265 15 1 0 3.329102 0.684078 -1.068371 16 1 0 2.853972 -0.992712 -1.534975 17 8 0 -0.870197 -0.457335 -1.414258 18 8 0 -1.207831 2.086567 -1.900045 19 16 0 -1.571912 1.027135 -0.968667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486308 0.000000 3 H 2.187307 3.460597 0.000000 4 C 1.507445 2.487205 1.104076 0.000000 5 C 2.505213 1.527354 3.747905 2.644144 0.000000 6 C 2.848748 2.459478 3.366768 2.410909 1.512808 7 C 2.463219 2.828179 2.186376 1.491265 2.410366 8 H 3.491616 2.227639 4.854307 3.750642 1.106893 9 H 3.866794 3.314638 4.324968 3.444004 2.244780 10 H 3.321266 3.847951 2.457010 2.222236 3.447604 11 C 1.334988 2.504018 2.658463 2.494500 3.783038 12 H 2.131133 2.802466 3.738900 3.498424 4.273734 13 H 2.131878 3.498998 2.476618 2.769450 4.633085 14 C 2.504997 1.333568 4.654587 3.763604 2.507530 15 H 2.803970 2.130143 4.974953 4.254995 3.514478 16 H 3.500058 2.131093 5.583487 4.614337 2.775091 17 O 2.934603 2.420753 3.669667 2.677137 1.448607 18 O 2.916171 3.445962 3.016851 2.678765 3.582442 19 S 2.661731 3.048899 2.482786 1.874106 2.687348 6 7 8 9 10 6 C 0.000000 7 C 1.344789 0.000000 8 H 2.223582 3.382174 0.000000 9 H 1.079636 2.164074 2.510172 0.000000 10 H 2.158790 1.083342 4.348176 2.604288 0.000000 11 C 4.123831 3.590978 4.690884 5.101927 4.257676 12 H 4.813350 4.485586 5.015823 5.728629 5.194939 13 H 4.771611 3.969016 5.616315 5.757797 4.430118 14 C 3.550275 4.076930 2.702986 4.200744 5.047967 15 H 4.438510 4.759727 3.784695 5.125025 5.661818 16 H 3.916537 4.718327 2.515541 4.355618 5.695187 17 O 2.373503 2.845217 2.012838 3.150914 3.839735 18 O 4.263466 3.888103 4.391977 5.280864 4.695926 19 S 3.037218 2.683434 3.582096 4.000167 3.483724 11 12 13 14 15 11 C 0.000000 12 H 1.080690 0.000000 13 H 1.080291 1.801179 0.000000 14 C 3.023597 2.817004 4.103420 0.000000 15 H 2.815527 2.238810 3.850713 1.082068 0.000000 16 H 4.103993 3.852802 5.183707 1.081073 1.804187 17 O 4.163818 4.771982 4.855162 3.455242 4.365383 18 O 3.478246 4.160242 3.730018 4.402801 4.821039 19 S 3.662004 4.505896 4.003803 4.260987 4.914017 16 17 18 19 16 H 0.000000 17 O 3.764390 0.000000 18 O 5.110135 2.611785 0.000000 19 S 4.897850 1.701354 1.456851 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 0.805292 -0.852601 -0.534486 2 6 0 1.386925 0.146614 0.399529 3 1 0 -0.887037 -1.083374 -1.900897 4 6 0 -0.477042 -0.370946 -1.163784 5 6 0 0.508634 1.387398 0.547405 6 6 0 0.210497 1.916774 -0.838042 7 6 0 -0.311610 1.015183 -1.688332 8 1 0 0.888851 2.136557 1.268104 9 1 0 0.399695 2.957749 -1.052960 10 1 0 -0.610435 1.220312 -2.709241 11 6 0 1.328733 -2.052336 -0.796858 12 1 0 2.233475 -2.421819 -0.335540 13 1 0 0.881150 -2.764349 -1.474897 14 6 0 2.550443 0.017037 1.038152 15 1 0 3.189349 -0.850908 0.941494 16 1 0 2.947558 0.761487 1.714030 17 8 0 -0.762460 0.995061 1.120865 18 8 0 -1.590105 -1.479456 1.006027 19 16 0 -1.639583 -0.207702 0.297079 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3645518 1.1297175 0.9634354 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 353.0328761528 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: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\exo\product\minimum 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999901 0.004797 0.003572 -0.012727 Ang= 1.61 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) = -0.322136049010E-01 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 0.9991 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 0.002100189 -0.001582871 0.000023112 2 6 0.000269472 0.000913474 -0.000471626 3 1 -0.000421355 0.000319422 0.000344647 4 6 -0.000278077 0.000217459 0.000961552 5 6 -0.001371257 0.002785580 -0.000881670 6 6 -0.001443466 0.001408804 0.001393243 7 6 0.000287599 -0.002689077 0.000060684 8 1 0.000177791 -0.000342761 0.000116053 9 1 0.000035096 0.000286126 0.000211279 10 1 0.000066580 -0.000288224 -0.000042540 11 6 0.000277717 0.000556120 -0.000199077 12 1 0.000029062 -0.000075509 0.000032551 13 1 0.000063251 -0.000123075 -0.000009693 14 6 -0.000650927 -0.000407267 -0.000305522 15 1 -0.000045641 -0.000056579 0.000043652 16 1 -0.000054098 0.000082545 -0.000036878 17 8 0.001950147 -0.000414707 0.000754324 18 8 -0.000858390 -0.000228933 -0.000438788 19 16 -0.000133692 -0.000360529 -0.001555303 ------------------------------------------------------------------- Cartesian Forces: Max 0.002785580 RMS 0.000867183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002528708 RMS 0.000568646 Search for a local minimum. Step number 20 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 16 15 17 18 19 20 DE= -1.38D-04 DEPred=-9.94D-05 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 1.61D-01 DXNew= 8.4339D-01 4.8334D-01 Trust test= 1.39D+00 RLast= 1.61D-01 DXMaxT set to 5.01D-01 ITU= 1 1 1 0 -1 1 0 -1 0 -1 1 1 0 0 0 0 0 1 1 0 Eigenvalues --- 0.00277 0.00971 0.01314 0.01487 0.01627 Eigenvalues --- 0.01719 0.02065 0.02198 0.02536 0.03255 Eigenvalues --- 0.03452 0.03866 0.04264 0.04812 0.04984 Eigenvalues --- 0.06624 0.07351 0.08490 0.08765 0.09170 Eigenvalues --- 0.10030 0.10639 0.10744 0.11226 0.13857 Eigenvalues --- 0.15988 0.16460 0.16793 0.17507 0.20550 Eigenvalues --- 0.22188 0.26072 0.26706 0.26831 0.26936 Eigenvalues --- 0.27204 0.27968 0.28156 0.28389 0.28780 Eigenvalues --- 0.30426 0.31652 0.37753 0.39142 0.45396 Eigenvalues --- 0.52084 0.54113 0.66893 0.75543 0.76925 Eigenvalues --- 0.88916 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 RFO step: Lambda=-4.57027700D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.44563 -0.01618 -0.85731 0.42786 Iteration 1 RMS(Cart)= 0.03048816 RMS(Int)= 0.00022684 Iteration 2 RMS(Cart)= 0.00036909 RMS(Int)= 0.00008366 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008366 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80871 -0.00112 -0.00205 0.00121 -0.00081 2.80790 R2 2.84866 0.00207 0.00275 -0.00183 0.00093 2.84959 R3 2.52276 0.00049 0.00003 0.00057 0.00060 2.52336 R4 2.88628 -0.00059 0.00048 0.00025 0.00073 2.88701 R5 2.52008 -0.00052 0.00013 -0.00038 -0.00025 2.51983 R6 2.08640 0.00055 0.00013 0.00020 0.00033 2.08673 R7 2.81808 0.00111 0.00053 0.00057 0.00111 2.81919 R8 3.54155 0.00184 -0.00147 0.00786 0.00639 3.54794 R9 2.85879 0.00098 -0.00064 0.00162 0.00095 2.85975 R10 2.09172 0.00029 0.00026 0.00070 0.00096 2.09268 R11 2.73747 -0.00199 0.00134 -0.00424 -0.00290 2.73457 R12 2.54128 -0.00253 0.00005 -0.00189 -0.00185 2.53943 R13 2.04022 -0.00018 -0.00009 -0.00009 -0.00017 2.04004 R14 2.04722 -0.00009 -0.00012 0.00001 -0.00011 2.04711 R15 2.04221 0.00001 -0.00023 0.00010 -0.00012 2.04208 R16 2.04145 -0.00013 -0.00006 -0.00042 -0.00048 2.04098 R17 2.04481 -0.00007 0.00004 0.00005 0.00008 2.04489 R18 2.04293 -0.00007 -0.00010 0.00013 0.00002 2.04296 R19 3.21509 -0.00062 -0.00352 0.00030 -0.00322 3.21187 R20 2.75305 -0.00010 -0.00038 -0.00044 -0.00082 2.75223 A1 1.96105 -0.00041 0.00101 -0.00020 0.00039 1.96144 A2 2.18247 -0.00012 -0.00109 0.00075 -0.00021 2.18226 A3 2.13962 0.00052 0.00029 -0.00055 -0.00014 2.13948 A4 1.96271 -0.00008 0.00156 -0.00011 0.00107 1.96378 A5 2.18590 0.00083 0.00312 -0.00253 0.00076 2.18666 A6 2.13446 -0.00075 -0.00473 0.00284 -0.00171 2.13275 A7 1.96972 0.00024 -0.00012 0.00215 0.00214 1.97186 A8 1.92779 0.00007 -0.00553 0.00223 -0.00336 1.92444 A9 1.80298 -0.00010 0.00676 -0.00082 0.00583 1.80881 A10 1.98902 -0.00020 0.00261 -0.00001 0.00256 1.99158 A11 1.92439 0.00009 -0.00124 -0.00064 -0.00190 1.92248 A12 1.83593 -0.00012 -0.00221 -0.00345 -0.00554 1.83039 A13 1.88487 0.00058 0.00534 0.00355 0.00871 1.89358 A14 1.99911 -0.00048 0.00063 -0.00422 -0.00347 1.99564 A15 1.89957 0.00049 -0.00580 -0.00077 -0.00660 1.89297 A16 2.01213 -0.00024 0.00070 -0.00262 -0.00193 2.01020 A17 1.85917 -0.00002 -0.00327 0.00058 -0.00255 1.85661 A18 1.79975 -0.00030 0.00114 0.00378 0.00489 1.80465 A19 2.00530 0.00017 0.00134 0.00077 0.00205 2.00736 A20 2.07735 0.00019 -0.00014 -0.00021 -0.00030 2.07706 A21 2.20012 -0.00036 -0.00129 -0.00051 -0.00175 2.19837 A22 2.03067 -0.00028 -0.00012 -0.00072 -0.00088 2.02978 A23 2.06789 0.00043 0.00034 0.00076 0.00112 2.06901 A24 2.18462 -0.00016 -0.00020 -0.00004 -0.00023 2.18439 A25 2.15510 -0.00008 0.00057 -0.00057 0.00000 2.15509 A26 2.15702 0.00004 0.00003 -0.00010 -0.00008 2.15695 A27 1.97083 0.00004 -0.00062 0.00070 0.00008 1.97090 A28 2.15354 -0.00001 -0.00024 0.00031 0.00008 2.15362 A29 2.15673 -0.00001 0.00029 -0.00042 -0.00013 2.15660 A30 1.97285 0.00002 -0.00005 0.00011 0.00006 1.97291 A31 2.03998 0.00065 0.00130 -0.00299 -0.00174 2.03824 A32 1.69029 -0.00093 0.00098 0.00161 0.00252 1.69281 A33 1.85691 0.00148 0.00039 0.00385 0.00424 1.86114 A34 1.94335 0.00009 0.00414 -0.00289 0.00118 1.94452 D1 0.05005 -0.00025 -0.02605 -0.00750 -0.03353 0.01653 D2 -3.07503 -0.00013 -0.02757 -0.02186 -0.04951 -3.12455 D3 -3.08116 -0.00007 -0.03960 -0.00767 -0.04723 -3.12838 D4 0.07694 0.00006 -0.04113 -0.02203 -0.06321 0.01373 D5 3.08644 0.00015 0.01726 0.00736 0.02461 3.11105 D6 0.83715 0.00015 0.01850 0.00374 0.02221 0.85936 D7 -1.11866 0.00031 0.01983 0.00717 0.02702 -1.09165 D8 -0.06524 -0.00004 0.03038 0.00754 0.03793 -0.02731 D9 -2.31453 -0.00003 0.03162 0.00391 0.03553 -2.27900 D10 2.01284 0.00013 0.03295 0.00735 0.04033 2.05317 D11 0.01610 -0.00016 0.00407 -0.00217 0.00189 0.01799 D12 3.13257 -0.00006 0.00246 -0.00074 0.00171 3.13427 D13 -3.11409 0.00005 -0.01080 -0.00236 -0.01315 -3.12724 D14 0.00237 0.00015 -0.01242 -0.00093 -0.01333 -0.01096 D15 -0.91588 0.00015 0.02024 0.00807 0.02837 -0.88751 D16 3.09938 0.00036 0.01423 0.01196 0.02624 3.12563 D17 1.09582 0.00069 0.01629 0.01024 0.02651 1.12233 D18 2.20977 0.00005 0.02195 0.02189 0.04382 2.25358 D19 -0.05816 0.00026 0.01595 0.02578 0.04169 -0.01647 D20 -2.06172 0.00059 0.01800 0.02406 0.04196 -2.01976 D21 -0.01105 -0.00003 -0.00200 0.00753 0.00554 -0.00551 D22 -3.13971 0.00000 -0.00149 0.00657 0.00509 -3.13462 D23 -3.13459 0.00010 -0.00380 -0.00813 -0.01194 3.13665 D24 0.01993 0.00013 -0.00329 -0.00910 -0.01239 0.00753 D25 -0.87977 0.00014 -0.00401 0.00131 -0.00257 -0.88234 D26 2.25714 0.00012 -0.00208 0.00111 -0.00090 2.25624 D27 -3.11858 -0.00009 -0.00122 -0.00355 -0.00472 -3.12331 D28 0.01833 -0.00011 0.00071 -0.00375 -0.00305 0.01528 D29 1.05475 -0.00001 0.00028 -0.00040 -0.00009 1.05467 D30 -2.09153 -0.00003 0.00221 -0.00060 0.00159 -2.08994 D31 1.09539 -0.00012 -0.00461 -0.00011 -0.00488 1.09051 D32 -0.90605 -0.00026 -0.00954 0.00136 -0.00826 -0.91431 D33 -3.07863 0.00014 -0.00152 0.00163 0.00002 -3.07861 D34 1.20311 0.00001 -0.00645 0.00310 -0.00336 1.19975 D35 -0.92689 -0.00012 -0.00044 -0.00089 -0.00138 -0.92827 D36 -2.92833 -0.00025 -0.00537 0.00059 -0.00476 -2.93310 D37 0.93448 0.00034 -0.00564 -0.00293 -0.00871 0.92577 D38 -2.23607 0.00044 -0.00717 -0.00113 -0.00839 -2.24446 D39 -3.08806 0.00001 0.00041 -0.00772 -0.00736 -3.09542 D40 0.02458 0.00010 -0.00112 -0.00592 -0.00704 0.01754 D41 -1.10360 -0.00050 0.00011 -0.00410 -0.00403 -1.10763 D42 2.00903 -0.00041 -0.00142 -0.00230 -0.00371 2.00532 D43 -0.97929 -0.00058 -0.00170 -0.00264 -0.00419 -0.98348 D44 1.04897 0.00034 -0.00013 0.00143 0.00135 1.05033 D45 -3.10881 -0.00010 -0.00025 0.00057 0.00040 -3.10841 D46 -0.03415 0.00003 0.00053 -0.00129 -0.00075 -0.03490 D47 3.11248 0.00005 -0.00155 -0.00107 -0.00255 3.10993 D48 3.13877 -0.00008 0.00218 -0.00324 -0.00113 3.13764 D49 0.00221 -0.00006 0.00011 -0.00302 -0.00293 -0.00072 D50 -0.07342 -0.00016 -0.00014 -0.00006 -0.00018 -0.07360 D51 1.85719 0.00107 0.00188 0.00416 0.00602 1.86322 Item Value Threshold Converged? Maximum Force 0.002529 0.000450 NO RMS Force 0.000569 0.000300 NO Maximum Displacement 0.118269 0.001800 NO RMS Displacement 0.030478 0.001200 NO Predicted change in Energy=-6.742386D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.863014 1.411950 0.048555 2 6 0 1.323592 0.152820 -0.591985 3 1 0 -0.891994 2.230482 1.069982 4 6 0 -0.550223 1.310098 0.564556 5 6 0 0.246791 -0.930919 -0.593046 6 6 0 -0.292606 -1.073048 0.813711 7 6 0 -0.714971 0.070792 1.378562 8 1 0 0.553028 -1.878166 -1.078101 9 1 0 -0.333605 -2.054264 1.261987 10 1 0 -1.155089 0.154013 2.364907 11 6 0 1.595269 2.521760 0.171682 12 1 0 2.604249 2.614899 -0.203861 13 1 0 1.234112 3.427304 0.636485 14 6 0 2.532886 -0.046621 -1.117231 15 1 0 3.308129 0.708213 -1.130957 16 1 0 2.836801 -0.973762 -1.582841 17 8 0 -0.858412 -0.477898 -1.409942 18 8 0 -1.208745 2.056808 -1.929540 19 16 0 -1.566468 1.007625 -0.984867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485878 0.000000 3 H 2.189374 3.462316 0.000000 4 C 1.507936 2.487582 1.104250 0.000000 5 C 2.506076 1.527740 3.749259 2.645266 0.000000 6 C 2.845372 2.467960 3.367232 2.409945 1.513313 7 C 2.461232 2.836463 2.188794 1.491854 2.411566 8 H 3.491462 2.225978 4.856267 3.752401 1.107401 9 H 3.862506 3.324865 4.325241 3.442712 2.244974 10 H 3.319734 3.858377 2.461255 2.223434 3.448453 11 C 1.335304 2.503772 2.660500 2.495118 3.784732 12 H 2.131361 2.802242 3.740878 3.499095 4.275734 13 H 2.131907 3.498484 2.478029 2.769763 4.634723 14 C 2.504987 1.333436 4.658207 3.764924 2.506587 15 H 2.804475 2.130103 4.980207 4.257219 3.513956 16 H 3.499844 2.130911 5.586462 4.615113 2.773028 17 O 2.943135 2.414125 3.672393 2.681521 1.447073 18 O 2.936135 3.439034 3.021196 2.685469 3.582082 19 S 2.670921 3.039325 2.484492 1.877486 2.683167 6 7 8 9 10 6 C 0.000000 7 C 1.343808 0.000000 8 H 2.223120 3.382521 0.000000 9 H 1.079544 2.162150 2.508613 0.000000 10 H 2.157722 1.083285 4.347610 2.601490 0.000000 11 C 4.110830 3.577851 4.691223 5.084222 4.240393 12 H 4.798769 4.471439 5.015918 5.707957 5.175631 13 H 4.755570 3.951680 5.617089 5.735553 4.405696 14 C 3.572883 4.097724 2.697392 4.231793 5.076091 15 H 4.463173 4.784279 3.779250 5.159426 5.696360 16 H 3.942906 4.740895 2.507654 4.394543 5.726410 17 O 2.370438 2.845592 2.015697 3.146356 3.838856 18 O 4.261542 3.889937 4.394635 5.277559 4.697423 19 S 3.030975 2.681138 3.581724 3.992927 3.481217 11 12 13 14 15 11 C 0.000000 12 H 1.080624 0.000000 13 H 1.080039 1.800960 0.000000 14 C 3.022748 2.814788 4.102498 0.000000 15 H 2.814198 2.233922 3.849526 1.082111 0.000000 16 H 4.103465 3.851513 5.182991 1.081086 1.804269 17 O 4.185694 4.796879 4.880279 3.431119 4.341054 18 O 3.534659 4.222364 3.798723 4.368531 4.781066 19 S 3.691449 4.537420 4.040653 4.234814 4.885968 16 17 18 19 16 H 0.000000 17 O 3.732342 0.000000 18 O 5.066655 2.611024 0.000000 19 S 4.865413 1.699650 1.456420 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 0.842498 -0.826853 -0.536254 2 6 0 1.374944 0.190130 0.407186 3 1 0 -0.850561 -1.136789 -1.889343 4 6 0 -0.461404 -0.401634 -1.163071 5 6 0 0.461551 1.408506 0.530736 6 6 0 0.141897 1.911829 -0.860164 7 6 0 -0.347998 0.985194 -1.701099 8 1 0 0.822157 2.179329 1.239349 9 1 0 0.292850 2.956562 -1.086352 10 1 0 -0.657207 1.171060 -2.722544 11 6 0 1.430733 -1.991531 -0.820055 12 1 0 2.357970 -2.316289 -0.370042 13 1 0 1.018996 -2.717362 -1.505713 14 6 0 2.517379 0.086735 1.087042 15 1 0 3.176383 -0.768757 1.017672 16 1 0 2.875675 0.842358 1.772173 17 8 0 -0.794637 0.982634 1.109221 18 8 0 -1.545823 -1.516618 1.026127 19 16 0 -1.629386 -0.257031 0.299756 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3586046 1.1247792 0.9688567 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 352.9496631638 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: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\exo\product\minimum 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999846 0.002557 0.002315 -0.017198 Ang= 2.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323044634014E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 0.9991 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 0.001844954 -0.001245261 0.000813078 2 6 -0.000175522 0.000689627 -0.000467225 3 1 -0.000207334 0.000042532 0.000234745 4 6 -0.000577948 -0.000203737 -0.000092145 5 6 -0.000596448 0.002454520 -0.000214047 6 6 -0.000386871 0.000547843 0.000887336 7 6 0.000022804 -0.001301473 0.000204238 8 1 -0.000167427 -0.000180704 0.000119657 9 1 0.000040502 0.000092175 0.000129433 10 1 0.000096234 -0.000153263 0.000007339 11 6 -0.000109691 0.000278667 -0.000555149 12 1 -0.000001555 -0.000051206 -0.000038923 13 1 0.000054807 -0.000085803 0.000108834 14 6 -0.000298953 -0.000428544 -0.000084364 15 1 -0.000023727 -0.000045720 0.000046807 16 1 -0.000031931 0.000052499 -0.000050840 17 8 0.001350027 -0.000785020 -0.000063507 18 8 -0.000434071 -0.000131645 -0.000263314 19 16 -0.000397850 0.000454513 -0.000721953 ------------------------------------------------------------------- Cartesian Forces: Max 0.002454520 RMS 0.000602306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001363180 RMS 0.000357723 Search for a local minimum. Step number 21 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 17 18 19 20 21 DE= -9.09D-05 DEPred=-6.74D-05 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 1.59D-01 DXNew= 8.4339D-01 4.7599D-01 Trust test= 1.35D+00 RLast= 1.59D-01 DXMaxT set to 5.01D-01 ITU= 1 1 1 1 0 -1 1 0 -1 0 -1 1 1 0 0 0 0 0 1 1 ITU= 0 Eigenvalues --- 0.00279 0.00982 0.01274 0.01432 0.01629 Eigenvalues --- 0.01697 0.02133 0.02208 0.02522 0.03218 Eigenvalues --- 0.03598 0.03891 0.04269 0.04820 0.05230 Eigenvalues --- 0.06554 0.07373 0.08489 0.08760 0.09251 Eigenvalues --- 0.10034 0.10658 0.10746 0.11228 0.13821 Eigenvalues --- 0.15727 0.16301 0.16926 0.17557 0.20047 Eigenvalues --- 0.22222 0.26017 0.26672 0.26854 0.26956 Eigenvalues --- 0.27175 0.28005 0.28133 0.28336 0.28860 Eigenvalues --- 0.30354 0.32207 0.37271 0.38027 0.42520 Eigenvalues --- 0.51688 0.54030 0.62409 0.74165 0.76911 Eigenvalues --- 0.77456 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-2.30630774D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.29765 0.12966 -0.75150 0.18097 0.14323 Iteration 1 RMS(Cart)= 0.01361594 RMS(Int)= 0.00005190 Iteration 2 RMS(Cart)= 0.00007610 RMS(Int)= 0.00003033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80790 -0.00095 -0.00180 -0.00033 -0.00213 2.80577 R2 2.84959 0.00132 0.00338 0.00138 0.00474 2.85433 R3 2.52336 0.00004 0.00015 -0.00045 -0.00030 2.52306 R4 2.88701 -0.00073 0.00028 -0.00198 -0.00169 2.88532 R5 2.51983 -0.00022 0.00003 -0.00003 0.00000 2.51982 R6 2.08673 0.00021 0.00046 -0.00037 0.00009 2.08682 R7 2.81919 0.00058 0.00171 0.00029 0.00200 2.82119 R8 3.54794 0.00101 0.00225 -0.00084 0.00141 3.54934 R9 2.85975 0.00055 0.00171 -0.00010 0.00159 2.86134 R10 2.09268 0.00006 0.00169 -0.00036 0.00133 2.09402 R11 2.73457 -0.00100 -0.00343 -0.00002 -0.00344 2.73113 R12 2.53943 -0.00136 -0.00171 0.00035 -0.00137 2.53806 R13 2.04004 -0.00003 -0.00036 0.00033 -0.00002 2.04002 R14 2.04711 -0.00004 -0.00014 -0.00023 -0.00037 2.04674 R15 2.04208 0.00001 0.00005 0.00003 0.00007 2.04216 R16 2.04098 -0.00004 -0.00047 0.00023 -0.00023 2.04075 R17 2.04489 -0.00005 -0.00020 0.00009 -0.00012 2.04478 R18 2.04296 -0.00003 -0.00023 0.00010 -0.00013 2.04283 R19 3.21187 0.00010 -0.00010 0.00104 0.00096 3.21284 R20 2.75223 -0.00003 -0.00063 0.00021 -0.00042 2.75181 A1 1.96144 -0.00024 0.00005 0.00015 0.00024 1.96168 A2 2.18226 -0.00008 -0.00100 0.00031 -0.00056 2.18170 A3 2.13948 0.00032 0.00065 -0.00045 0.00032 2.13981 A4 1.96378 -0.00007 -0.00047 -0.00100 -0.00150 1.96227 A5 2.18666 0.00066 0.00344 0.00106 0.00452 2.19118 A6 2.13275 -0.00060 -0.00298 -0.00006 -0.00302 2.12972 A7 1.97186 0.00017 0.00075 -0.00073 0.00002 1.97187 A8 1.92444 -0.00009 -0.00368 -0.00096 -0.00466 1.91977 A9 1.80881 -0.00003 0.00275 0.00151 0.00424 1.81305 A10 1.99158 -0.00022 -0.00061 -0.00005 -0.00068 1.99089 A11 1.92248 -0.00009 0.00056 -0.00040 0.00016 1.92265 A12 1.83039 0.00029 0.00065 0.00092 0.00158 1.83197 A13 1.89358 0.00034 0.00370 0.00021 0.00393 1.89751 A14 1.99564 -0.00024 0.00215 -0.00055 0.00164 1.99727 A15 1.89297 0.00035 -0.00181 -0.00095 -0.00279 1.89018 A16 2.01020 -0.00031 -0.00359 -0.00167 -0.00528 2.00493 A17 1.85661 0.00028 -0.00018 0.00343 0.00326 1.85988 A18 1.80465 -0.00037 -0.00080 -0.00012 -0.00090 1.80374 A19 2.00736 -0.00001 0.00015 0.00021 0.00038 2.00773 A20 2.07706 0.00014 0.00067 -0.00050 0.00019 2.07724 A21 2.19837 -0.00013 -0.00079 0.00024 -0.00053 2.19784 A22 2.02978 -0.00026 -0.00058 -0.00170 -0.00228 2.02750 A23 2.06901 0.00029 0.00115 0.00054 0.00169 2.07070 A24 2.18439 -0.00004 -0.00056 0.00115 0.00058 2.18497 A25 2.15509 -0.00008 -0.00028 -0.00032 -0.00060 2.15450 A26 2.15695 0.00003 -0.00007 0.00029 0.00022 2.15716 A27 1.97090 0.00005 0.00036 0.00006 0.00042 1.97132 A28 2.15362 -0.00001 0.00006 -0.00020 -0.00014 2.15348 A29 2.15660 0.00001 -0.00005 0.00000 -0.00005 2.15655 A30 1.97291 0.00000 -0.00001 0.00019 0.00018 1.97309 A31 2.03824 0.00021 0.00014 -0.00111 -0.00097 2.03727 A32 1.69281 -0.00069 -0.00048 -0.00025 -0.00074 1.69207 A33 1.86114 0.00085 0.00219 0.00126 0.00347 1.86462 A34 1.94452 0.00006 -0.00026 0.00081 0.00056 1.94508 D1 0.01653 -0.00022 -0.01229 -0.00762 -0.01984 -0.00331 D2 -3.12455 -0.00008 -0.01707 -0.00733 -0.02444 3.13420 D3 -3.12838 0.00006 -0.01449 -0.00250 -0.01688 3.13792 D4 0.01373 0.00019 -0.01927 -0.00221 -0.02148 -0.00776 D5 3.11105 0.00009 0.00696 0.00478 0.01177 3.12282 D6 0.85936 0.00033 0.01031 0.00625 0.01660 0.87596 D7 -1.09165 0.00005 0.00970 0.00485 0.01462 -1.07703 D8 -0.02731 -0.00018 0.00907 -0.00020 0.00890 -0.01842 D9 -2.27900 0.00006 0.01242 0.00128 0.01373 -2.26528 D10 2.05317 -0.00021 0.01182 -0.00012 0.01175 2.06492 D11 0.01799 -0.00014 -0.00295 -0.00126 -0.00421 0.01378 D12 3.13427 -0.00003 -0.00244 0.00060 -0.00185 3.13243 D13 -3.12724 0.00017 -0.00532 0.00436 -0.00096 -3.12821 D14 -0.01096 0.00027 -0.00481 0.00621 0.00140 -0.00956 D15 -0.88751 -0.00008 0.00918 0.00310 0.01233 -0.87518 D16 3.12563 0.00025 0.00911 0.00565 0.01477 3.14040 D17 1.12233 0.00062 0.01000 0.00675 0.01677 1.13910 D18 2.25358 -0.00020 0.01393 0.00283 0.01674 2.27032 D19 -0.01647 0.00012 0.01387 0.00538 0.01919 0.00272 D20 -2.01976 0.00049 0.01475 0.00647 0.02119 -1.99858 D21 -0.00551 -0.00003 0.00491 -0.00231 0.00263 -0.00288 D22 -3.13462 -0.00001 0.00473 -0.00155 0.00322 -3.13141 D23 3.13665 0.00011 -0.00034 -0.00200 -0.00238 3.13427 D24 0.00753 0.00013 -0.00052 -0.00124 -0.00180 0.00574 D25 -0.88234 -0.00001 -0.00597 0.00292 -0.00300 -0.88534 D26 2.25624 -0.00004 -0.00373 -0.00086 -0.00454 2.25170 D27 -3.12331 0.00002 -0.00327 0.00479 0.00154 -3.12176 D28 0.01528 -0.00001 -0.00103 0.00101 0.00000 0.01528 D29 1.05467 0.00006 -0.00404 0.00470 0.00067 1.05533 D30 -2.08994 0.00003 -0.00180 0.00092 -0.00088 -2.09082 D31 1.09051 -0.00008 -0.00296 -0.00100 -0.00396 1.08655 D32 -0.91431 -0.00011 -0.00310 -0.00212 -0.00523 -0.91955 D33 -3.07861 0.00007 -0.00023 -0.00120 -0.00140 -3.08002 D34 1.19975 0.00003 -0.00037 -0.00232 -0.00268 1.19707 D35 -0.92827 -0.00007 -0.00025 -0.00092 -0.00117 -0.92944 D36 -2.93310 -0.00011 -0.00039 -0.00204 -0.00244 -2.93554 D37 0.92577 0.00043 -0.00477 0.00593 0.00116 0.92693 D38 -2.24446 0.00042 -0.00183 0.00419 0.00238 -2.24208 D39 -3.09542 0.00014 -0.00140 0.00398 0.00255 -3.09286 D40 0.01754 0.00013 0.00154 0.00225 0.00377 0.02131 D41 -1.10763 -0.00029 -0.00441 0.00515 0.00075 -1.10689 D42 2.00532 -0.00030 -0.00147 0.00342 0.00196 2.00728 D43 -0.98348 -0.00047 -0.00322 -0.00246 -0.00566 -0.98915 D44 1.05033 0.00024 0.00015 -0.00091 -0.00077 1.04956 D45 -3.10841 -0.00016 -0.00442 -0.00129 -0.00572 -3.11414 D46 -0.03490 0.00001 0.00511 -0.00704 -0.00191 -0.03680 D47 3.10993 0.00004 0.00269 -0.00298 -0.00025 3.10968 D48 3.13764 0.00002 0.00192 -0.00515 -0.00323 3.13441 D49 -0.00072 0.00005 -0.00050 -0.00109 -0.00158 -0.00229 D50 -0.07360 -0.00011 0.00089 -0.00013 0.00078 -0.07282 D51 1.86322 0.00053 0.00308 0.00139 0.00445 1.86766 Item Value Threshold Converged? Maximum Force 0.001363 0.000450 NO RMS Force 0.000358 0.000300 NO Maximum Displacement 0.051281 0.001800 NO RMS Displacement 0.013618 0.001200 NO Predicted change in Energy=-2.830264D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.865207 1.410770 0.054028 2 6 0 1.324617 0.155783 -0.592834 3 1 0 -0.900374 2.233864 1.058290 4 6 0 -0.555090 1.311718 0.558398 5 6 0 0.251044 -0.929879 -0.586182 6 6 0 -0.291688 -1.067991 0.820601 7 6 0 -0.720271 0.075725 1.379265 8 1 0 0.558845 -1.881834 -1.062559 9 1 0 -0.328696 -2.047079 1.273820 10 1 0 -1.163426 0.161723 2.363793 11 6 0 1.601204 2.516482 0.189395 12 1 0 2.613981 2.606321 -0.176725 13 1 0 1.240848 3.420621 0.657259 14 6 0 2.526843 -0.041944 -1.134687 15 1 0 3.301212 0.713478 -1.157472 16 1 0 2.824797 -0.967856 -1.606395 17 8 0 -0.849489 -0.484846 -1.410521 18 8 0 -1.209621 2.046269 -1.944500 19 16 0 -1.564184 1.000760 -0.994918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484749 0.000000 3 H 2.191645 3.463412 0.000000 4 C 1.510445 2.488939 1.104295 0.000000 5 C 2.503138 1.526848 3.746908 2.642853 0.000000 6 C 2.840827 2.471409 3.365894 2.408557 1.514157 7 C 2.460151 2.842033 2.189298 1.492912 2.411986 8 H 3.490253 2.226866 4.854514 3.750617 1.108105 9 H 3.856166 3.327227 4.324320 3.441598 2.245850 10 H 3.318206 3.864200 2.463189 2.225312 3.448866 11 C 1.335146 2.502256 2.663221 2.497443 3.781779 12 H 2.130915 2.800133 3.743618 3.501344 4.272685 13 H 2.131782 3.496987 2.480736 2.771757 4.631706 14 C 2.506881 1.333434 4.662002 3.767923 2.503706 15 H 2.808570 2.129969 4.987435 4.262999 3.511484 16 H 3.500693 2.130823 5.588243 4.615887 2.768841 17 O 2.945920 2.409514 3.672738 2.681596 1.445254 18 O 2.950065 3.438503 3.024495 2.689326 3.582740 19 S 2.677748 3.036582 2.485327 1.878232 2.681321 6 7 8 9 10 6 C 0.000000 7 C 1.343085 0.000000 8 H 2.220819 3.380930 0.000000 9 H 1.079532 2.161191 2.504736 0.000000 10 H 2.157213 1.083087 4.345370 2.600697 0.000000 11 C 4.102427 3.572440 4.690319 5.072137 4.232738 12 H 4.789377 4.465675 5.015159 5.693641 5.167116 13 H 4.745838 3.944060 5.615953 5.721831 4.394680 14 C 3.580508 4.108229 2.695072 4.239760 5.089099 15 H 4.471614 4.797300 3.776934 5.167986 5.712857 16 H 3.951305 4.750866 2.503128 4.405096 5.739709 17 O 2.372573 2.848481 2.013966 3.149203 3.842142 18 O 4.264622 3.894858 4.397191 5.281014 4.702662 19 S 3.032339 2.684143 3.580667 3.995362 3.485043 11 12 13 14 15 11 C 0.000000 12 H 1.080663 0.000000 13 H 1.079916 1.801140 0.000000 14 C 3.025813 2.817550 4.105387 0.000000 15 H 2.820444 2.239867 3.855770 1.082049 0.000000 16 H 4.106416 3.855274 5.185725 1.081017 1.804269 17 O 4.192088 4.803456 4.888547 3.416411 4.327624 18 O 3.560244 4.249543 3.829202 4.356328 4.769000 19 S 3.704010 4.550200 4.056306 4.224128 4.876579 16 17 18 19 16 H 0.000000 17 O 3.711070 0.000000 18 O 5.047355 2.611776 0.000000 19 S 4.848969 1.700159 1.456197 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 0.854510 -0.817861 -0.540830 2 6 0 1.370917 0.197006 0.411981 3 1 0 -0.842416 -1.146472 -1.888333 4 6 0 -0.458799 -0.406891 -1.163540 5 6 0 0.450892 1.410167 0.526262 6 6 0 0.130019 1.909637 -0.866663 7 6 0 -0.354618 0.980004 -1.706178 8 1 0 0.804621 2.188976 1.230697 9 1 0 0.277390 2.954352 -1.095228 10 1 0 -0.663940 1.162287 -2.728024 11 6 0 1.460083 -1.971056 -0.834149 12 1 0 2.393303 -2.284003 -0.388057 13 1 0 1.059432 -2.697422 -1.525589 14 6 0 2.501359 0.098408 1.112285 15 1 0 3.165888 -0.753506 1.053364 16 1 0 2.842847 0.854434 1.805401 17 8 0 -0.799873 0.978015 1.107288 18 8 0 -1.540161 -1.525460 1.030072 19 16 0 -1.627690 -0.268474 0.300117 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3559450 1.1213377 0.9712189 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 352.8864641754 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: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\exo\product\minimum 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.000224 0.001450 -0.003888 Ang= -0.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323451724372E-01 A.U. after 13 cycles NFock= 12 Conv=0.33D-08 -V/T= 0.9991 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 0.000310574 -0.000554084 0.000703455 2 6 0.000010643 -0.000007311 -0.000243263 3 1 -0.000115997 -0.000033444 0.000048379 4 6 0.000618852 -0.000362410 -0.000146195 5 6 -0.000519086 0.000972337 0.000180685 6 6 -0.000100669 0.000131993 0.000322012 7 6 -0.000116447 -0.000247708 -0.000224649 8 1 0.000014071 0.000035343 0.000087920 9 1 0.000035804 0.000022097 0.000016684 10 1 0.000063985 -0.000015587 0.000011411 11 6 -0.000112757 0.000314372 -0.000365596 12 1 -0.000008855 -0.000008452 -0.000035371 13 1 0.000046559 -0.000036820 0.000118842 14 6 -0.000108651 0.000016577 0.000078866 15 1 0.000008519 -0.000005565 0.000011732 16 1 -0.000010366 0.000001180 -0.000033340 17 8 0.000393689 -0.000480605 -0.000344542 18 8 -0.000167490 -0.000119925 -0.000106154 19 16 -0.000242378 0.000378013 -0.000080876 ------------------------------------------------------------------- Cartesian Forces: Max 0.000972337 RMS 0.000267566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000514308 RMS 0.000125224 Search for a local minimum. Step number 22 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 DE= -4.07D-05 DEPred=-2.83D-05 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 7.08D-02 DXNew= 8.4339D-01 2.1248D-01 Trust test= 1.44D+00 RLast= 7.08D-02 DXMaxT set to 5.01D-01 ITU= 1 1 1 1 1 0 -1 1 0 -1 0 -1 1 1 0 0 0 0 0 1 ITU= 1 0 Eigenvalues --- 0.00318 0.00985 0.01298 0.01460 0.01604 Eigenvalues --- 0.01678 0.02170 0.02202 0.02524 0.03048 Eigenvalues --- 0.03545 0.03981 0.04224 0.04838 0.05187 Eigenvalues --- 0.06307 0.07363 0.08490 0.08762 0.09443 Eigenvalues --- 0.10011 0.10661 0.10736 0.11227 0.12832 Eigenvalues --- 0.15024 0.16291 0.16852 0.17565 0.19171 Eigenvalues --- 0.22028 0.26064 0.26790 0.26828 0.26922 Eigenvalues --- 0.27131 0.27985 0.28131 0.28429 0.28874 Eigenvalues --- 0.30181 0.32141 0.37162 0.37629 0.41638 Eigenvalues --- 0.51832 0.53987 0.59566 0.71583 0.76257 Eigenvalues --- 0.77009 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-4.28891223D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.27283 -0.16478 -0.31408 0.15404 0.05200 Iteration 1 RMS(Cart)= 0.00189054 RMS(Int)= 0.00003246 Iteration 2 RMS(Cart)= 0.00000392 RMS(Int)= 0.00003229 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003229 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80577 -0.00032 -0.00081 -0.00009 -0.00090 2.80487 R2 2.85433 -0.00008 0.00156 -0.00222 -0.00066 2.85367 R3 2.52306 0.00015 -0.00010 0.00020 0.00010 2.52316 R4 2.88532 -0.00017 -0.00010 0.00009 -0.00001 2.88531 R5 2.51982 -0.00012 -0.00012 -0.00005 -0.00017 2.51965 R6 2.08682 0.00003 0.00029 0.00011 0.00039 2.08721 R7 2.82119 -0.00008 0.00071 -0.00045 0.00027 2.82146 R8 3.54934 0.00036 0.00158 0.00134 0.00292 3.55226 R9 2.86134 0.00006 0.00115 0.00003 0.00117 2.86251 R10 2.09402 -0.00006 0.00060 0.00001 0.00061 2.09463 R11 2.73113 -0.00020 -0.00169 -0.00050 -0.00218 2.72895 R12 2.53806 -0.00051 -0.00115 0.00018 -0.00096 2.53711 R13 2.04002 -0.00001 -0.00010 -0.00009 -0.00019 2.03983 R14 2.04674 -0.00002 -0.00013 0.00006 -0.00007 2.04667 R15 2.04216 0.00000 0.00005 -0.00001 0.00004 2.04220 R16 2.04075 0.00001 -0.00020 0.00012 -0.00009 2.04066 R17 2.04478 0.00000 -0.00006 -0.00001 -0.00007 2.04471 R18 2.04283 0.00001 -0.00008 0.00010 0.00001 2.04284 R19 3.21284 0.00013 0.00152 0.00132 0.00285 3.21568 R20 2.75181 -0.00006 -0.00047 0.00004 -0.00043 2.75139 A1 1.96168 -0.00009 -0.00034 -0.00049 -0.00065 1.96102 A2 2.18170 0.00008 0.00023 -0.00017 0.00003 2.18173 A3 2.13981 0.00001 -0.00002 0.00066 0.00061 2.14042 A4 1.96227 -0.00007 -0.00096 0.00012 -0.00069 1.96158 A5 2.19118 0.00005 0.00134 -0.00029 0.00099 2.19218 A6 2.12972 0.00002 -0.00042 0.00017 -0.00031 2.12942 A7 1.97187 -0.00001 0.00057 0.00043 0.00096 1.97284 A8 1.91977 0.00008 0.00100 0.00083 0.00186 1.92163 A9 1.81305 0.00012 -0.00032 0.00076 0.00049 1.81354 A10 1.99089 -0.00009 -0.00103 0.00001 -0.00101 1.98988 A11 1.92265 -0.00011 -0.00027 -0.00158 -0.00185 1.92080 A12 1.83197 0.00003 0.00006 -0.00050 -0.00049 1.83148 A13 1.89751 0.00007 0.00094 0.00046 0.00147 1.89898 A14 1.99727 -0.00012 -0.00127 0.00023 -0.00107 1.99620 A15 1.89018 0.00020 0.00108 -0.00054 0.00054 1.89072 A16 2.00493 -0.00009 -0.00199 -0.00085 -0.00283 2.00210 A17 1.85988 0.00016 0.00078 0.00161 0.00235 1.86223 A18 1.80374 -0.00018 0.00077 -0.00085 -0.00008 1.80366 A19 2.00773 -0.00010 -0.00016 -0.00063 -0.00077 2.00696 A20 2.07724 0.00006 0.00033 -0.00017 0.00015 2.07739 A21 2.19784 0.00004 -0.00013 0.00079 0.00066 2.19850 A22 2.02750 -0.00003 -0.00089 -0.00009 -0.00094 2.02656 A23 2.07070 0.00004 0.00075 -0.00024 0.00050 2.07120 A24 2.18497 -0.00001 0.00014 0.00032 0.00044 2.18541 A25 2.15450 -0.00003 -0.00044 0.00007 -0.00037 2.15412 A26 2.15716 0.00002 0.00012 -0.00003 0.00009 2.15725 A27 1.97132 0.00001 0.00035 -0.00002 0.00033 1.97165 A28 2.15348 0.00001 -0.00015 0.00021 0.00006 2.15354 A29 2.15655 -0.00001 0.00005 -0.00009 -0.00004 2.15651 A30 1.97309 0.00000 0.00010 -0.00012 -0.00002 1.97307 A31 2.03727 -0.00013 -0.00100 -0.00139 -0.00237 2.03490 A32 1.69207 -0.00021 -0.00058 0.00017 -0.00040 1.69168 A33 1.86462 0.00032 0.00126 0.00022 0.00149 1.86611 A34 1.94508 -0.00002 -0.00126 -0.00021 -0.00144 1.94365 D1 -0.00331 -0.00005 0.00008 -0.00039 -0.00028 -0.00359 D2 3.13420 0.00000 -0.00051 0.00014 -0.00034 3.13386 D3 3.13792 0.00009 0.00507 0.00036 0.00545 -3.13982 D4 -0.00776 0.00014 0.00448 0.00089 0.00539 -0.00236 D5 3.12282 0.00004 0.00000 0.00166 0.00167 3.12449 D6 0.87596 0.00011 0.00007 0.00060 0.00070 0.87666 D7 -1.07703 -0.00002 -0.00022 0.00046 0.00025 -1.07678 D8 -0.01842 -0.00010 -0.00484 0.00093 -0.00391 -0.02233 D9 -2.26528 -0.00002 -0.00477 -0.00013 -0.00487 -2.27015 D10 2.06492 -0.00015 -0.00506 -0.00027 -0.00533 2.05959 D11 0.01378 -0.00005 -0.00346 0.00078 -0.00268 0.01111 D12 3.13243 0.00004 -0.00218 0.00203 -0.00014 3.13229 D13 -3.12821 0.00010 0.00203 0.00160 0.00362 -3.12459 D14 -0.00956 0.00019 0.00331 0.00286 0.00615 -0.00341 D15 -0.87518 -0.00005 -0.00030 0.00038 0.00008 -0.87510 D16 3.14040 0.00011 0.00259 0.00096 0.00356 -3.13923 D17 1.13910 0.00028 0.00166 0.00224 0.00392 1.14302 D18 2.27032 -0.00010 0.00025 -0.00012 0.00014 2.27046 D19 0.00272 0.00007 0.00314 0.00046 0.00361 0.00633 D20 -1.99858 0.00023 0.00221 0.00174 0.00398 -1.99460 D21 -0.00288 -0.00001 0.00105 0.00038 0.00144 -0.00144 D22 -3.13141 0.00000 0.00119 0.00053 0.00172 -3.12968 D23 3.13427 0.00004 0.00043 0.00095 0.00137 3.13564 D24 0.00574 0.00005 0.00057 0.00110 0.00166 0.00740 D25 -0.88534 -0.00004 0.00080 -0.00093 -0.00018 -0.88551 D26 2.25170 -0.00011 -0.00021 -0.00157 -0.00180 2.24990 D27 -3.12176 -0.00001 0.00000 -0.00224 -0.00226 -3.12402 D28 0.01528 -0.00008 -0.00100 -0.00288 -0.00388 0.01139 D29 1.05533 0.00016 0.00090 0.00005 0.00094 1.05627 D30 -2.09082 0.00008 -0.00011 -0.00059 -0.00069 -2.09151 D31 1.08655 0.00004 0.00019 -0.00102 -0.00077 1.08578 D32 -0.91955 0.00005 0.00141 -0.00092 0.00053 -0.91902 D33 -3.08002 0.00004 0.00056 -0.00088 -0.00030 -3.08031 D34 1.19707 0.00006 0.00178 -0.00078 0.00100 1.19807 D35 -0.92944 -0.00011 -0.00080 -0.00206 -0.00284 -0.93228 D36 -2.93554 -0.00010 0.00042 -0.00195 -0.00154 -2.93708 D37 0.92693 0.00014 0.00104 -0.00096 0.00014 0.92707 D38 -2.24208 0.00016 0.00270 -0.00114 0.00160 -2.24048 D39 -3.09286 -0.00004 -0.00146 -0.00094 -0.00238 -3.09524 D40 0.02131 -0.00002 0.00019 -0.00112 -0.00091 0.02039 D41 -1.10689 -0.00021 -0.00108 -0.00141 -0.00248 -1.10937 D42 2.00728 -0.00019 0.00058 -0.00158 -0.00102 2.00627 D43 -0.98915 -0.00015 -0.00118 -0.00269 -0.00393 -0.99308 D44 1.04956 0.00011 0.00087 -0.00158 -0.00072 1.04884 D45 -3.11414 -0.00001 -0.00067 -0.00223 -0.00290 -3.11704 D46 -0.03680 -0.00007 -0.00078 0.00056 -0.00022 -0.03702 D47 3.10968 0.00001 0.00030 0.00125 0.00153 3.11121 D48 3.13441 -0.00009 -0.00258 0.00077 -0.00179 3.13262 D49 -0.00229 -0.00001 -0.00150 0.00145 -0.00004 -0.00233 D50 -0.07282 0.00003 -0.00018 0.00287 0.00269 -0.07013 D51 1.86766 0.00028 0.00063 0.00313 0.00376 1.87142 Item Value Threshold Converged? Maximum Force 0.000514 0.000450 NO RMS Force 0.000125 0.000300 YES Maximum Displacement 0.008512 0.001800 NO RMS Displacement 0.001890 0.001200 NO Predicted change in Energy=-6.926496D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.866613 1.410519 0.056299 2 6 0 1.325314 0.156482 -0.591818 3 1 0 -0.900648 2.232436 1.059718 4 6 0 -0.553558 1.310716 0.559832 5 6 0 0.250628 -0.928073 -0.585863 6 6 0 -0.293544 -1.068486 0.820803 7 6 0 -0.721465 0.074552 1.380146 8 1 0 0.559693 -1.880911 -1.060407 9 1 0 -0.330303 -2.048037 1.272802 10 1 0 -1.164268 0.160500 2.364797 11 6 0 1.601069 2.517803 0.187675 12 1 0 2.612805 2.608262 -0.181229 13 1 0 1.241159 3.421521 0.656588 14 6 0 2.526973 -0.042333 -1.134302 15 1 0 3.302755 0.711627 -1.155710 16 1 0 2.822980 -0.967748 -1.608224 17 8 0 -0.846883 -0.484469 -1.412971 18 8 0 -1.210002 2.046464 -1.945015 19 16 0 -1.563558 1.001263 -0.995064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484275 0.000000 3 H 2.192170 3.462956 0.000000 4 C 1.510097 2.487712 1.104502 0.000000 5 C 2.502164 1.526842 3.744622 2.640361 0.000000 6 C 2.841812 2.473206 3.364780 2.407554 1.514776 7 C 2.461579 2.843354 2.188891 1.493054 2.411517 8 H 3.489233 2.226370 4.852540 3.748464 1.108428 9 H 3.856695 3.328330 4.323557 3.440841 2.246427 10 H 3.319064 3.865178 2.462853 2.225727 3.448668 11 C 1.335201 2.501897 2.664673 2.497594 3.781020 12 H 2.130773 2.799543 3.745070 3.501236 4.271917 13 H 2.131844 3.496581 2.482696 2.772340 4.630746 14 C 2.507011 1.333342 4.662283 3.767028 2.503412 15 H 2.809307 2.129890 4.988946 4.262997 3.511242 16 H 3.500595 2.130722 5.587888 4.614420 2.768355 17 O 2.947169 2.409055 3.674052 2.683408 1.444099 18 O 2.953306 3.439622 3.026335 2.691933 3.581705 19 S 2.679289 3.036749 2.485431 1.879778 2.679749 6 7 8 9 10 6 C 0.000000 7 C 1.342579 0.000000 8 H 2.219684 3.379571 0.000000 9 H 1.079432 2.160998 2.502776 0.000000 10 H 2.156962 1.083050 4.344124 2.601074 0.000000 11 C 4.105104 3.575700 4.689441 5.074898 4.236015 12 H 4.792641 4.469333 5.014070 5.697123 5.171079 13 H 4.747889 3.946851 5.615003 5.724096 4.397535 14 C 3.582002 4.109558 2.693701 4.240404 5.090196 15 H 4.473117 4.799040 3.775544 5.168416 5.714193 16 H 3.952599 4.751824 2.501287 4.405738 5.740730 17 O 2.374238 2.851270 2.013158 3.150393 3.845549 18 O 4.265274 3.896640 4.397571 5.281397 4.704618 19 S 3.032189 2.685059 3.580418 3.995293 3.486399 11 12 13 14 15 11 C 0.000000 12 H 1.080686 0.000000 13 H 1.079871 1.801316 0.000000 14 C 3.026420 2.818044 4.105958 0.000000 15 H 2.821823 2.241176 3.857217 1.082013 0.000000 16 H 4.106992 3.855948 5.186252 1.081025 1.804232 17 O 4.191441 4.801210 4.888737 3.414095 4.326237 18 O 3.559866 4.247400 3.829792 4.357214 4.771768 19 S 3.703192 4.548272 4.056112 4.223852 4.877571 16 17 18 19 16 H 0.000000 17 O 3.706693 0.000000 18 O 5.046171 2.611619 0.000000 19 S 4.847131 1.701667 1.455971 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 0.856276 -0.816017 -0.544061 2 6 0 1.371322 0.196558 0.411183 3 1 0 -0.842186 -1.142067 -1.891105 4 6 0 -0.457118 -0.404101 -1.165120 5 6 0 0.449492 1.408135 0.527620 6 6 0 0.127225 1.911980 -0.864081 7 6 0 -0.356242 0.984107 -1.705407 8 1 0 0.804537 2.187066 1.231766 9 1 0 0.274303 2.957258 -1.089773 10 1 0 -0.665300 1.167818 -2.727038 11 6 0 1.460038 -1.970633 -0.835772 12 1 0 2.391911 -2.284888 -0.387733 13 1 0 1.060289 -2.695568 -1.529163 14 6 0 2.501316 0.098372 1.112092 15 1 0 3.167942 -0.751705 1.051015 16 1 0 2.840243 0.852855 1.808151 17 8 0 -0.798321 0.974979 1.111368 18 8 0 -1.540259 -1.527654 1.028265 19 16 0 -1.627310 -0.269985 0.299881 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3551696 1.1211641 0.9711697 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 352.8632713647 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: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\exo\product\minimum 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000821 -0.000113 -0.000235 Ang= -0.10 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) = -0.323550446231E-01 A.U. after 12 cycles NFock= 11 Conv=0.83D-08 -V/T= 0.9991 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 0.000108371 -0.000229494 0.000435444 2 6 -0.000048181 -0.000264012 -0.000071984 3 1 0.000023383 -0.000070407 -0.000003806 4 6 0.000011071 -0.000120460 -0.000206929 5 6 -0.000132890 0.000111001 0.000310050 6 6 0.000188982 -0.000044820 -0.000174036 7 6 -0.000068435 0.000252259 -0.000149678 8 1 0.000026545 0.000070278 0.000030761 9 1 0.000006182 -0.000021950 -0.000020689 10 1 0.000007923 0.000018613 -0.000005662 11 6 -0.000063219 0.000186691 -0.000133953 12 1 -0.000014489 0.000013268 -0.000024306 13 1 0.000022332 -0.000001834 0.000055168 14 6 0.000005736 0.000039450 0.000033512 15 1 0.000009609 0.000018382 -0.000013532 16 1 0.000007359 -0.000014776 -0.000002101 17 8 -0.000077461 0.000060355 -0.000205256 18 8 -0.000104626 -0.000019178 -0.000101171 19 16 0.000091808 0.000016634 0.000248169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000435444 RMS 0.000125346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000254197 RMS 0.000063451 Search for a local minimum. Step number 23 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 DE= -9.87D-06 DEPred=-6.93D-06 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 2.07D-02 DXNew= 8.4339D-01 6.1958D-02 Trust test= 1.43D+00 RLast= 2.07D-02 DXMaxT set to 5.01D-01 ITU= 1 1 1 1 1 1 0 -1 1 0 -1 0 -1 1 1 0 0 0 0 0 ITU= 1 1 0 Eigenvalues --- 0.00301 0.01000 0.01271 0.01428 0.01566 Eigenvalues --- 0.01653 0.02168 0.02254 0.02537 0.02566 Eigenvalues --- 0.03535 0.03896 0.04178 0.04757 0.05196 Eigenvalues --- 0.06364 0.07420 0.08490 0.08676 0.08768 Eigenvalues --- 0.09952 0.10572 0.10738 0.11228 0.13158 Eigenvalues --- 0.14887 0.16372 0.16639 0.17497 0.19309 Eigenvalues --- 0.22187 0.26105 0.26641 0.26847 0.26907 Eigenvalues --- 0.27134 0.27982 0.28143 0.28400 0.28712 Eigenvalues --- 0.30132 0.32038 0.36746 0.37920 0.42441 Eigenvalues --- 0.51840 0.54093 0.64487 0.70557 0.76096 Eigenvalues --- 0.77442 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-8.74818076D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10194 -0.02232 -0.13140 -0.00092 0.05271 Iteration 1 RMS(Cart)= 0.00175441 RMS(Int)= 0.00001184 Iteration 2 RMS(Cart)= 0.00000220 RMS(Int)= 0.00001175 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80487 0.00005 -0.00023 0.00018 -0.00005 2.80483 R2 2.85367 -0.00010 0.00025 0.00019 0.00044 2.85411 R3 2.52316 0.00012 -0.00006 0.00009 0.00003 2.52320 R4 2.88531 -0.00010 -0.00011 -0.00014 -0.00025 2.88507 R5 2.51965 0.00001 -0.00003 -0.00002 -0.00004 2.51961 R6 2.08721 -0.00007 0.00007 -0.00008 0.00000 2.08720 R7 2.82146 -0.00025 0.00011 -0.00023 -0.00012 2.82135 R8 3.55226 -0.00007 0.00017 -0.00085 -0.00068 3.55159 R9 2.86251 -0.00025 0.00029 -0.00034 -0.00004 2.86247 R10 2.09463 -0.00007 0.00011 -0.00007 0.00005 2.09467 R11 2.72895 0.00013 -0.00037 0.00029 -0.00008 2.72888 R12 2.53711 0.00005 -0.00021 0.00014 -0.00007 2.53704 R13 2.03983 0.00001 -0.00002 0.00001 -0.00001 2.03982 R14 2.04667 -0.00001 -0.00003 -0.00002 -0.00005 2.04662 R15 2.04220 0.00000 0.00002 0.00000 0.00002 2.04222 R16 2.04066 0.00001 -0.00001 0.00004 0.00002 2.04068 R17 2.04471 0.00002 -0.00002 0.00005 0.00002 2.04473 R18 2.04284 0.00002 -0.00002 0.00004 0.00003 2.04287 R19 3.21568 -0.00004 0.00084 0.00001 0.00085 3.21653 R20 2.75139 0.00003 -0.00009 0.00010 0.00001 2.75140 A1 1.96102 -0.00003 -0.00016 -0.00017 -0.00027 1.96075 A2 2.18173 0.00011 0.00007 0.00048 0.00053 2.18226 A3 2.14042 -0.00009 0.00006 -0.00031 -0.00028 2.14014 A4 1.96158 -0.00003 -0.00036 -0.00009 -0.00040 1.96119 A5 2.19218 -0.00005 0.00037 -0.00054 -0.00018 2.19199 A6 2.12942 0.00008 -0.00003 0.00063 0.00058 2.13000 A7 1.97284 -0.00002 0.00006 -0.00056 -0.00052 1.97232 A8 1.92163 -0.00004 0.00060 -0.00023 0.00038 1.92202 A9 1.81354 0.00014 -0.00035 0.00067 0.00033 1.81387 A10 1.98988 -0.00001 -0.00048 0.00002 -0.00046 1.98942 A11 1.92080 -0.00004 -0.00014 0.00031 0.00017 1.92097 A12 1.83148 -0.00003 0.00034 -0.00010 0.00023 1.83171 A13 1.89898 -0.00001 -0.00021 0.00014 -0.00006 1.89892 A14 1.99620 -0.00006 -0.00017 -0.00079 -0.00097 1.99523 A15 1.89072 0.00010 0.00069 -0.00006 0.00063 1.89136 A16 2.00210 0.00001 -0.00061 0.00020 -0.00041 2.00169 A17 1.86223 -0.00001 0.00063 0.00029 0.00090 1.86312 A18 1.80366 -0.00001 -0.00016 0.00030 0.00014 1.80381 A19 2.00696 -0.00003 -0.00024 -0.00006 -0.00029 2.00667 A20 2.07739 -0.00001 0.00009 -0.00008 0.00001 2.07740 A21 2.19850 0.00004 0.00016 0.00013 0.00028 2.19878 A22 2.02656 0.00002 -0.00026 -0.00010 -0.00036 2.02620 A23 2.07120 -0.00003 0.00015 0.00003 0.00017 2.07137 A24 2.18541 0.00001 0.00011 0.00007 0.00018 2.18559 A25 2.15412 0.00000 -0.00014 0.00001 -0.00012 2.15400 A26 2.15725 0.00001 0.00005 0.00009 0.00013 2.15739 A27 1.97165 -0.00001 0.00010 -0.00009 0.00001 1.97165 A28 2.15354 0.00000 -0.00004 0.00004 0.00000 2.15354 A29 2.15651 0.00000 0.00002 0.00000 0.00002 2.15653 A30 1.97307 0.00000 0.00002 -0.00004 -0.00002 1.97305 A31 2.03490 -0.00006 -0.00036 -0.00040 -0.00074 2.03416 A32 1.69168 0.00001 -0.00034 0.00024 -0.00009 1.69159 A33 1.86611 0.00017 0.00016 0.00069 0.00085 1.86696 A34 1.94365 -0.00004 -0.00045 -0.00009 -0.00053 1.94312 D1 -0.00359 -0.00003 0.00200 -0.00103 0.00097 -0.00263 D2 3.13386 -0.00004 0.00297 -0.00180 0.00118 3.13504 D3 -3.13982 0.00005 0.00463 0.00024 0.00487 -3.13495 D4 -0.00236 0.00005 0.00560 -0.00053 0.00508 0.00272 D5 3.12449 0.00000 -0.00132 0.00033 -0.00099 3.12349 D6 0.87666 0.00005 -0.00122 0.00095 -0.00026 0.87640 D7 -1.07678 0.00004 -0.00167 0.00083 -0.00085 -1.07763 D8 -0.02233 -0.00008 -0.00388 -0.00091 -0.00478 -0.02711 D9 -2.27015 -0.00003 -0.00378 -0.00028 -0.00405 -2.27420 D10 2.05959 -0.00004 -0.00423 -0.00041 -0.00464 2.05496 D11 0.01111 -0.00002 -0.00115 -0.00034 -0.00149 0.00962 D12 3.13229 0.00000 -0.00057 0.00015 -0.00042 3.13187 D13 -3.12459 0.00007 0.00174 0.00105 0.00279 -3.12179 D14 -0.00341 0.00009 0.00232 0.00155 0.00386 0.00046 D15 -0.87510 -0.00004 -0.00183 0.00046 -0.00137 -0.87647 D16 -3.13923 0.00001 -0.00069 0.00071 0.00003 -3.13920 D17 1.14302 0.00000 -0.00084 0.00083 0.00000 1.14302 D18 2.27046 -0.00003 -0.00277 0.00120 -0.00158 2.26889 D19 0.00633 0.00002 -0.00163 0.00145 -0.00017 0.00616 D20 -1.99460 0.00000 -0.00179 0.00157 -0.00021 -1.99481 D21 -0.00144 -0.00001 -0.00009 0.00005 -0.00004 -0.00148 D22 -3.12968 0.00000 0.00002 0.00005 0.00008 -3.12960 D23 3.13564 -0.00002 0.00099 -0.00079 0.00019 3.13583 D24 0.00740 -0.00001 0.00110 -0.00079 0.00031 0.00771 D25 -0.88551 -0.00005 0.00039 -0.00022 0.00015 -0.88536 D26 2.24990 -0.00006 -0.00018 -0.00036 -0.00055 2.24935 D27 -3.12402 0.00001 0.00019 0.00073 0.00091 -3.12311 D28 0.01139 -0.00001 -0.00038 0.00059 0.00021 0.01161 D29 1.05627 0.00008 0.00042 0.00040 0.00081 1.05708 D30 -2.09151 0.00006 -0.00016 0.00027 0.00011 -2.09139 D31 1.08578 -0.00003 0.00026 -0.00048 -0.00020 1.08558 D32 -0.91902 -0.00003 0.00083 -0.00067 0.00017 -0.91884 D33 -3.08031 0.00001 0.00006 -0.00060 -0.00053 -3.08084 D34 1.19807 0.00001 0.00063 -0.00079 -0.00016 1.19791 D35 -0.93228 -0.00004 -0.00039 -0.00047 -0.00085 -0.93313 D36 -2.93708 -0.00004 0.00018 -0.00066 -0.00048 -2.93756 D37 0.92707 0.00008 0.00094 0.00035 0.00130 0.92837 D38 -2.24048 0.00006 0.00137 0.00005 0.00143 -2.23905 D39 -3.09524 -0.00001 0.00002 -0.00045 -0.00042 -3.09566 D40 0.02039 -0.00002 0.00046 -0.00075 -0.00029 0.02010 D41 -1.10937 -0.00003 -0.00009 0.00020 0.00011 -1.10926 D42 2.00627 -0.00004 0.00034 -0.00010 0.00024 2.00650 D43 -0.99308 -0.00001 -0.00042 -0.00068 -0.00113 -0.99420 D44 1.04884 0.00002 0.00001 -0.00041 -0.00040 1.04844 D45 -3.11704 0.00001 -0.00047 0.00010 -0.00038 -3.11742 D46 -0.03702 -0.00002 -0.00030 -0.00029 -0.00059 -0.03761 D47 3.11121 -0.00001 0.00031 -0.00015 0.00016 3.11137 D48 3.13262 -0.00001 -0.00077 0.00003 -0.00073 3.13189 D49 -0.00233 0.00001 -0.00015 0.00018 0.00003 -0.00231 D50 -0.07013 0.00003 0.00024 0.00055 0.00079 -0.06934 D51 1.87142 0.00020 0.00013 0.00140 0.00154 1.87296 Item Value Threshold Converged? Maximum Force 0.000254 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.008391 0.001800 NO RMS Displacement 0.001754 0.001200 NO Predicted change in Energy=-1.516850D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.867374 1.409943 0.057164 2 6 0 1.325709 0.155913 -0.591167 3 1 0 -0.899322 2.231547 1.061490 4 6 0 -0.553073 1.310057 0.560601 5 6 0 0.249958 -0.927407 -0.586342 6 6 0 -0.293914 -1.069025 0.820294 7 6 0 -0.721766 0.073670 1.380306 8 1 0 0.559327 -1.880018 -1.061201 9 1 0 -0.330353 -2.048922 1.271560 10 1 0 -1.164307 0.159287 2.365073 11 6 0 1.600166 2.518726 0.185329 12 1 0 2.611057 2.610199 -0.185669 13 1 0 1.240016 3.422357 0.654250 14 6 0 2.527799 -0.043346 -1.132477 15 1 0 3.304088 0.710144 -1.152625 16 1 0 2.823712 -0.968645 -1.606720 17 8 0 -0.846923 -0.483135 -1.413858 18 8 0 -1.210355 2.048090 -1.943915 19 16 0 -1.563431 1.002653 -0.994035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484250 0.000000 3 H 2.192012 3.462701 0.000000 4 C 1.510330 2.487658 1.104500 0.000000 5 C 2.501701 1.526711 3.743686 2.639428 0.000000 6 C 2.841873 2.473029 3.364294 2.407206 1.514753 7 C 2.462051 2.843524 2.188515 1.492993 2.411246 8 H 3.488478 2.225598 4.851643 3.747566 1.108453 9 H 3.856560 3.327700 4.323224 3.440611 2.246409 10 H 3.319384 3.865171 2.462479 2.225758 3.448463 11 C 1.335219 2.502230 2.664126 2.497628 3.780789 12 H 2.130730 2.800012 3.744535 3.501286 4.272000 13 H 2.131943 3.496865 2.482064 2.772318 4.630306 14 C 2.506852 1.333319 4.661951 3.766960 2.503674 15 H 2.809071 2.129880 4.988549 4.262948 3.511404 16 H 3.500493 2.130725 5.587625 4.614373 2.768949 17 O 2.947281 2.409467 3.674179 2.683351 1.444060 18 O 2.954405 3.441204 3.027021 2.692455 3.581774 19 S 2.679500 3.037499 2.485238 1.879418 2.679501 6 7 8 9 10 6 C 0.000000 7 C 1.342544 0.000000 8 H 2.219403 3.379209 0.000000 9 H 1.079428 2.161117 2.502365 0.000000 10 H 2.157007 1.083023 4.343850 2.601430 0.000000 11 C 4.106419 3.577378 4.688937 5.076436 4.237988 12 H 4.794529 4.471461 5.013801 5.699369 5.173647 13 H 4.749003 3.948347 5.614382 5.725558 4.399467 14 C 3.581535 4.109434 2.693200 4.239193 5.089751 15 H 4.472523 4.798785 3.775051 5.167037 5.713509 16 H 3.952222 4.751753 2.501126 4.404499 5.740354 17 O 2.374978 2.851851 2.013252 3.151190 3.846266 18 O 4.265809 3.897115 4.397839 5.281968 4.705005 19 S 3.032378 2.684941 3.580559 3.995686 3.486284 11 12 13 14 15 11 C 0.000000 12 H 1.080698 0.000000 13 H 1.079882 1.801338 0.000000 14 C 3.026769 2.818631 4.106322 0.000000 15 H 2.822133 2.241763 3.857627 1.082025 0.000000 16 H 4.107342 3.856518 5.186615 1.081040 1.804244 17 O 4.190085 4.799457 4.887254 3.414869 4.327013 18 O 3.557275 4.243888 3.826668 4.359625 4.774561 19 S 3.701044 4.545769 4.053533 4.225097 4.878878 16 17 18 19 16 H 0.000000 17 O 3.707623 0.000000 18 O 5.048573 2.611541 0.000000 19 S 4.848548 1.702117 1.455979 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 0.855283 -0.816467 -0.545427 2 6 0 1.372511 0.194500 0.410303 3 1 0 -0.843927 -1.137939 -1.892371 4 6 0 -0.457961 -0.401487 -1.165329 5 6 0 0.451768 1.406540 0.528783 6 6 0 0.130067 1.913010 -0.862070 7 6 0 -0.355531 0.987074 -1.704247 8 1 0 0.809000 2.183999 1.233489 9 1 0 0.279307 2.958276 -1.086371 10 1 0 -0.664547 1.172340 -2.725581 11 6 0 1.454337 -1.973928 -0.835643 12 1 0 2.384624 -2.291568 -0.386667 13 1 0 1.052517 -2.697519 -1.529258 14 6 0 2.503386 0.094263 1.109456 15 1 0 3.169041 -0.756443 1.046366 16 1 0 2.844069 0.847478 1.806056 17 8 0 -0.796049 0.974632 1.113348 18 8 0 -1.543002 -1.526322 1.027100 19 16 0 -1.627552 -0.267883 0.299737 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3552458 1.1212979 0.9708432 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 352.8574196247 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: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\exo\product\minimum 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000423 -0.000242 0.000877 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323568735029E-01 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 0.9991 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 -0.000132069 -0.000103033 0.000226433 2 6 -0.000043712 -0.000102235 0.000014209 3 1 -0.000006098 -0.000037197 -0.000010547 4 6 0.000161176 0.000018621 -0.000092100 5 6 -0.000021601 -0.000121611 0.000189048 6 6 0.000111998 -0.000046360 -0.000208679 7 6 -0.000009130 0.000217704 -0.000126951 8 1 -0.000026206 0.000029573 -0.000003271 9 1 -0.000006070 -0.000016463 -0.000020244 10 1 -0.000005571 0.000018465 -0.000003387 11 6 -0.000006790 0.000085637 -0.000030230 12 1 -0.000010183 0.000011482 -0.000009381 13 1 0.000008648 -0.000001996 0.000018461 14 6 0.000017727 0.000006795 0.000006524 15 1 0.000005387 0.000011404 -0.000005617 16 1 0.000004642 -0.000010322 0.000001196 17 8 -0.000021182 0.000151791 -0.000041393 18 8 -0.000081208 -0.000023445 -0.000055475 19 16 0.000060243 -0.000088810 0.000151406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226433 RMS 0.000082010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000235618 RMS 0.000050339 Search for a local minimum. Step number 24 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 DE= -1.83D-06 DEPred=-1.52D-06 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 1.28D-02 DXNew= 8.4339D-01 3.8465D-02 Trust test= 1.21D+00 RLast= 1.28D-02 DXMaxT set to 5.01D-01 ITU= 1 1 1 1 1 1 1 0 -1 1 0 -1 0 -1 1 1 0 0 0 0 ITU= 0 1 1 0 Eigenvalues --- 0.00289 0.01011 0.01260 0.01391 0.01587 Eigenvalues --- 0.01637 0.02119 0.02301 0.02347 0.02821 Eigenvalues --- 0.03514 0.04024 0.04177 0.04740 0.05300 Eigenvalues --- 0.06311 0.07353 0.08405 0.08493 0.08769 Eigenvalues --- 0.09939 0.10569 0.10737 0.11229 0.12963 Eigenvalues --- 0.15271 0.16295 0.16726 0.17743 0.19225 Eigenvalues --- 0.22229 0.25748 0.26377 0.26883 0.26928 Eigenvalues --- 0.27131 0.27991 0.28135 0.28404 0.28655 Eigenvalues --- 0.30210 0.32627 0.36669 0.37714 0.42089 Eigenvalues --- 0.51893 0.54334 0.61627 0.69842 0.75961 Eigenvalues --- 0.77140 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-4.40460238D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.21363 -0.12151 -0.13458 0.02985 0.01262 Iteration 1 RMS(Cart)= 0.00160293 RMS(Int)= 0.00000183 Iteration 2 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000165 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80483 0.00008 0.00001 0.00013 0.00014 2.80496 R2 2.85411 -0.00019 -0.00018 -0.00030 -0.00048 2.85363 R3 2.52320 0.00007 0.00002 0.00003 0.00005 2.52325 R4 2.88507 -0.00003 0.00001 -0.00004 -0.00003 2.88503 R5 2.51961 0.00002 -0.00002 0.00002 0.00000 2.51961 R6 2.08720 -0.00003 0.00003 0.00000 0.00002 2.08723 R7 2.82135 -0.00019 -0.00010 -0.00018 -0.00028 2.82107 R8 3.55159 -0.00004 -0.00002 0.00003 0.00001 3.55160 R9 2.86247 -0.00024 0.00002 -0.00031 -0.00029 2.86218 R10 2.09467 -0.00003 0.00000 -0.00002 -0.00002 2.09465 R11 2.72888 0.00004 -0.00003 0.00014 0.00010 2.72898 R12 2.53704 0.00010 -0.00002 0.00017 0.00015 2.53719 R13 2.03982 0.00001 -0.00002 0.00003 0.00002 2.03984 R14 2.04662 0.00000 0.00000 0.00001 0.00001 2.04663 R15 2.04222 -0.00001 0.00001 -0.00002 -0.00001 2.04221 R16 2.04068 0.00000 0.00001 0.00002 0.00003 2.04071 R17 2.04473 0.00001 0.00000 0.00002 0.00002 2.04475 R18 2.04287 0.00001 0.00001 0.00001 0.00002 2.04289 R19 3.21653 -0.00007 0.00044 -0.00009 0.00035 3.21688 R20 2.75140 0.00000 -0.00001 -0.00001 -0.00001 2.75139 A1 1.96075 0.00000 -0.00013 -0.00002 -0.00015 1.96060 A2 2.18226 0.00005 0.00014 -0.00001 0.00012 2.18238 A3 2.14014 -0.00006 -0.00002 0.00003 0.00001 2.14015 A4 1.96119 0.00000 -0.00010 0.00002 -0.00007 1.96111 A5 2.19199 -0.00002 -0.00015 0.00013 -0.00002 2.19197 A6 2.13000 0.00002 0.00025 -0.00014 0.00010 2.13010 A7 1.97232 0.00000 -0.00005 0.00018 0.00012 1.97244 A8 1.92202 -0.00003 0.00049 0.00007 0.00057 1.92258 A9 1.81387 0.00011 -0.00014 0.00036 0.00023 1.81410 A10 1.98942 0.00002 -0.00020 0.00004 -0.00016 1.98926 A11 1.92097 -0.00001 -0.00012 -0.00029 -0.00041 1.92056 A12 1.83171 -0.00008 0.00001 -0.00038 -0.00037 1.83134 A13 1.89892 -0.00003 -0.00015 0.00005 -0.00010 1.89882 A14 1.99523 0.00002 -0.00033 0.00046 0.00013 1.99535 A15 1.89136 0.00004 0.00039 -0.00036 0.00003 1.89139 A16 2.00169 0.00002 -0.00010 0.00002 -0.00008 2.00161 A17 1.86312 -0.00005 0.00030 0.00026 0.00056 1.86368 A18 1.80381 0.00001 0.00000 -0.00050 -0.00050 1.80330 A19 2.00667 -0.00002 -0.00017 0.00001 -0.00017 2.00650 A20 2.07740 -0.00001 0.00001 -0.00005 -0.00004 2.07736 A21 2.19878 0.00003 0.00017 0.00004 0.00021 2.19899 A22 2.02620 0.00005 -0.00006 0.00001 -0.00005 2.02616 A23 2.07137 -0.00004 0.00000 -0.00005 -0.00005 2.07132 A24 2.18559 0.00000 0.00006 0.00004 0.00009 2.18569 A25 2.15400 0.00001 -0.00003 0.00005 0.00001 2.15401 A26 2.15739 0.00000 0.00003 0.00000 0.00003 2.15742 A27 1.97165 -0.00001 0.00001 -0.00005 -0.00004 1.97162 A28 2.15354 0.00000 0.00001 0.00000 0.00001 2.15355 A29 2.15653 0.00000 0.00000 0.00000 0.00000 2.15653 A30 1.97305 0.00000 -0.00001 0.00001 -0.00001 1.97304 A31 2.03416 0.00002 -0.00031 0.00001 -0.00030 2.03386 A32 1.69159 0.00001 -0.00006 0.00005 0.00000 1.69159 A33 1.86696 0.00010 0.00012 0.00033 0.00045 1.86740 A34 1.94312 -0.00003 -0.00028 -0.00018 -0.00046 1.94266 D1 -0.00263 -0.00002 0.00145 0.00005 0.00150 -0.00113 D2 3.13504 -0.00003 0.00188 0.00016 0.00205 3.13709 D3 -3.13495 0.00002 0.00286 0.00035 0.00320 -3.13175 D4 0.00272 0.00001 0.00329 0.00046 0.00375 0.00646 D5 3.12349 0.00000 -0.00087 0.00017 -0.00070 3.12280 D6 0.87640 0.00000 -0.00098 -0.00008 -0.00106 0.87534 D7 -1.07763 0.00006 -0.00112 0.00014 -0.00098 -1.07861 D8 -0.02711 -0.00003 -0.00224 -0.00011 -0.00235 -0.02946 D9 -2.27420 -0.00003 -0.00235 -0.00037 -0.00272 -2.27692 D10 2.05496 0.00002 -0.00249 -0.00015 -0.00264 2.05232 D11 0.00962 -0.00001 -0.00041 0.00000 -0.00041 0.00921 D12 3.13187 0.00000 -0.00005 0.00008 0.00004 3.13191 D13 -3.12179 0.00003 0.00114 0.00032 0.00146 -3.12034 D14 0.00046 0.00004 0.00150 0.00041 0.00191 0.00236 D15 -0.87647 -0.00001 -0.00117 0.00003 -0.00114 -0.87761 D16 -3.13920 -0.00002 -0.00062 -0.00042 -0.00104 -3.14024 D17 1.14302 -0.00006 -0.00069 0.00017 -0.00052 1.14251 D18 2.26889 0.00000 -0.00159 -0.00007 -0.00166 2.26722 D19 0.00616 -0.00001 -0.00105 -0.00052 -0.00157 0.00459 D20 -1.99481 -0.00005 -0.00111 0.00007 -0.00104 -1.99585 D21 -0.00148 0.00000 -0.00006 -0.00024 -0.00030 -0.00178 D22 -3.12960 0.00000 -0.00003 -0.00022 -0.00024 -3.12985 D23 3.13583 -0.00001 0.00042 -0.00012 0.00030 3.13613 D24 0.00771 -0.00001 0.00045 -0.00010 0.00035 0.00806 D25 -0.88536 -0.00003 0.00018 -0.00007 0.00010 -0.88526 D26 2.24935 -0.00003 -0.00008 0.00004 -0.00004 2.24931 D27 -3.12311 -0.00002 -0.00002 -0.00040 -0.00042 -3.12353 D28 0.01161 -0.00001 -0.00027 -0.00029 -0.00056 0.01104 D29 1.05708 0.00004 0.00023 0.00019 0.00042 1.05750 D30 -2.09139 0.00004 -0.00002 0.00030 0.00028 -2.09111 D31 1.08558 -0.00005 0.00012 -0.00081 -0.00069 1.08489 D32 -0.91884 -0.00005 0.00041 -0.00073 -0.00032 -0.91916 D33 -3.08084 0.00001 -0.00008 -0.00054 -0.00062 -3.08147 D34 1.19791 0.00001 0.00021 -0.00046 -0.00025 1.19767 D35 -0.93313 -0.00003 -0.00038 -0.00089 -0.00127 -0.93440 D36 -2.93756 -0.00002 -0.00008 -0.00081 -0.00089 -2.93845 D37 0.92837 0.00000 0.00035 -0.00018 0.00017 0.92854 D38 -2.23905 -0.00001 0.00046 -0.00038 0.00008 -2.23898 D39 -3.09566 0.00001 -0.00032 0.00051 0.00019 -3.09547 D40 0.02010 0.00000 -0.00022 0.00031 0.00010 0.02020 D41 -1.10926 0.00000 -0.00019 0.00007 -0.00011 -1.10937 D42 2.00650 -0.00001 -0.00008 -0.00013 -0.00021 2.00629 D43 -0.99420 0.00003 -0.00031 -0.00108 -0.00139 -0.99560 D44 1.04844 -0.00001 -0.00014 -0.00107 -0.00120 1.04723 D45 -3.11742 -0.00001 -0.00011 -0.00118 -0.00129 -3.11871 D46 -0.03761 0.00000 -0.00006 0.00013 0.00007 -0.03754 D47 3.11137 -0.00001 0.00022 0.00001 0.00022 3.11159 D48 3.13189 0.00001 -0.00017 0.00035 0.00018 3.13207 D49 -0.00231 0.00000 0.00011 0.00023 0.00033 -0.00198 D50 -0.06934 0.00005 0.00039 0.00133 0.00171 -0.06763 D51 1.87296 0.00015 0.00041 0.00167 0.00208 1.87504 Item Value Threshold Converged? Maximum Force 0.000236 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.006811 0.001800 NO RMS Displacement 0.001603 0.001200 NO Predicted change in Energy=-5.871661D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.867684 1.409906 0.057416 2 6 0 1.325998 0.155683 -0.590723 3 1 0 -0.898535 2.230950 1.062759 4 6 0 -0.552296 1.309724 0.561351 5 6 0 0.249686 -0.927058 -0.586869 6 6 0 -0.294106 -1.069529 0.819547 7 6 0 -0.721448 0.073081 1.380308 8 1 0 0.558451 -1.879483 -1.062470 9 1 0 -0.330968 -2.049796 1.269994 10 1 0 -1.163753 0.158422 2.365212 11 6 0 1.599564 2.519579 0.183327 12 1 0 2.609804 2.611691 -0.189273 13 1 0 1.239366 3.423237 0.652197 14 6 0 2.528655 -0.044231 -1.130533 15 1 0 3.305401 0.708829 -1.149685 16 1 0 2.824634 -0.969671 -1.604484 17 8 0 -0.846662 -0.481849 -1.414681 18 8 0 -1.211996 2.049301 -1.942542 19 16 0 -1.563721 1.003300 -0.992792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484322 0.000000 3 H 2.191884 3.462554 0.000000 4 C 1.510076 2.487383 1.104513 0.000000 5 C 2.501684 1.526692 3.743353 2.639086 0.000000 6 C 2.842217 2.472801 3.364171 2.407109 1.514600 7 C 2.462211 2.843206 2.188286 1.492846 2.411050 8 H 3.488531 2.225663 4.851296 3.747212 1.108444 9 H 3.857026 3.327452 4.323177 3.440572 2.246250 10 H 3.319469 3.864767 2.462132 2.225599 3.448312 11 C 1.335244 2.502398 2.664058 2.497430 3.780830 12 H 2.130757 2.800231 3.744461 3.501061 4.272117 13 H 2.131998 3.497037 2.482082 2.772228 4.630315 14 C 2.506902 1.333321 4.661824 3.766686 2.503728 15 H 2.809104 2.129893 4.988470 4.262692 3.511450 16 H 3.500564 2.130737 5.587499 4.614123 2.769063 17 O 2.946996 2.409524 3.674190 2.683484 1.444113 18 O 2.955288 3.443053 3.027059 2.692890 3.582328 19 S 2.679552 3.038189 2.484932 1.879425 2.679459 6 7 8 9 10 6 C 0.000000 7 C 1.342622 0.000000 8 H 2.219204 3.379026 0.000000 9 H 1.079437 2.161308 2.502091 0.000000 10 H 2.157135 1.083029 4.343737 2.601780 0.000000 11 C 4.107610 3.578438 4.689102 5.078089 4.239294 12 H 4.796018 4.472736 5.014097 5.701496 5.175293 13 H 4.750210 3.949492 5.614497 5.727278 4.400957 14 C 3.580786 4.108681 2.693416 4.238191 5.088731 15 H 4.471787 4.797974 3.775275 5.166046 5.712336 16 H 3.951257 4.750896 2.501424 4.403080 5.739191 17 O 2.375386 2.852295 2.012903 3.151488 3.846827 18 O 4.266000 3.897103 4.398221 5.281968 4.704730 19 S 3.032015 2.684462 3.580350 3.995156 3.485682 11 12 13 14 15 11 C 0.000000 12 H 1.080694 0.000000 13 H 1.079898 1.801327 0.000000 14 C 3.026972 2.818950 4.106547 0.000000 15 H 2.822342 2.242126 3.857887 1.082035 0.000000 16 H 4.107545 3.856829 5.186841 1.081051 1.804257 17 O 4.188821 4.797788 4.886021 3.415409 4.327536 18 O 3.556030 4.242215 3.824860 4.362878 4.778322 19 S 3.699829 4.544323 4.052084 4.226563 4.880540 16 17 18 19 16 H 0.000000 17 O 3.708424 0.000000 18 O 5.052015 2.611288 0.000000 19 S 4.850200 1.702301 1.455971 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 0.854112 -0.817790 -0.545515 2 6 0 1.373449 0.192754 0.409630 3 1 0 -0.845530 -1.136073 -1.892464 4 6 0 -0.458151 -0.400464 -1.165301 5 6 0 0.453994 1.405660 0.529008 6 6 0 0.132678 1.913135 -0.861402 7 6 0 -0.354194 0.987979 -1.703824 8 1 0 0.812092 2.182441 1.234007 9 1 0 0.283058 2.958363 -1.085159 10 1 0 -0.663063 1.173797 -2.725110 11 6 0 1.449814 -1.977477 -0.833858 12 1 0 2.378828 -2.297397 -0.383879 13 1 0 1.046444 -2.700580 -1.527108 14 6 0 2.505308 0.091654 1.107066 15 1 0 3.170176 -0.759611 1.043046 16 1 0 2.847656 0.844639 1.803114 17 8 0 -0.793915 0.974881 1.114342 18 8 0 -1.546574 -1.524045 1.026629 19 16 0 -1.627988 -0.265311 0.299435 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3555712 1.1212965 0.9704601 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 352.8531933691 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: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\exo\product\minimum 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000013 -0.000114 0.000811 Ang= 0.09 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) = -0.323576516600E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 0.9991 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 -0.000063412 -0.000084383 0.000069186 2 6 -0.000002665 -0.000062269 0.000053381 3 1 0.000009001 -0.000014250 0.000005530 4 6 0.000012570 0.000111673 -0.000057880 5 6 -0.000002287 -0.000149433 0.000040144 6 6 0.000016692 0.000031945 -0.000129767 7 6 0.000038374 0.000061192 -0.000080841 8 1 0.000011720 0.000011776 -0.000004861 9 1 -0.000006109 -0.000000119 -0.000004469 10 1 -0.000008568 0.000001361 -0.000004903 11 6 0.000013659 0.000042274 0.000015152 12 1 -0.000005461 0.000005241 -0.000002745 13 1 0.000001057 -0.000005144 -0.000002622 14 6 0.000008183 0.000008629 -0.000003681 15 1 0.000000320 0.000005418 -0.000001928 16 1 0.000001737 -0.000003855 0.000003413 17 8 -0.000022676 0.000183509 0.000056633 18 8 -0.000073768 -0.000016791 -0.000033795 19 16 0.000071632 -0.000126775 0.000084052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000183509 RMS 0.000054338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000137949 RMS 0.000035355 Search for a local minimum. Step number 25 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 DE= -7.78D-07 DEPred=-5.87D-07 R= 1.33D+00 Trust test= 1.33D+00 RLast= 9.37D-03 DXMaxT set to 5.01D-01 ITU= 0 1 1 1 1 1 1 1 0 -1 1 0 -1 0 -1 1 1 0 0 0 ITU= 0 0 1 1 0 Eigenvalues --- 0.00275 0.01002 0.01047 0.01375 0.01600 Eigenvalues --- 0.01653 0.02165 0.02337 0.02756 0.02764 Eigenvalues --- 0.03540 0.04042 0.04178 0.04728 0.05270 Eigenvalues --- 0.06379 0.07033 0.08296 0.08496 0.08764 Eigenvalues --- 0.09934 0.10550 0.10737 0.11229 0.13651 Eigenvalues --- 0.15150 0.15999 0.16757 0.17653 0.19349 Eigenvalues --- 0.21722 0.23965 0.26386 0.26887 0.26919 Eigenvalues --- 0.27146 0.27988 0.28109 0.28428 0.28640 Eigenvalues --- 0.29935 0.32920 0.36415 0.37799 0.41835 Eigenvalues --- 0.50104 0.53092 0.56870 0.69738 0.75838 Eigenvalues --- 0.76684 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-2.85807921D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.73628 -0.62014 -0.22519 0.11862 -0.00958 Iteration 1 RMS(Cart)= 0.00139502 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80496 0.00005 0.00017 -0.00007 0.00010 2.80506 R2 2.85363 -0.00007 -0.00018 -0.00011 -0.00030 2.85333 R3 2.52325 0.00004 0.00003 0.00004 0.00007 2.52331 R4 2.88503 -0.00001 -0.00007 0.00015 0.00008 2.88511 R5 2.51961 0.00001 0.00002 -0.00004 -0.00002 2.51959 R6 2.08723 -0.00001 -0.00002 0.00002 -0.00001 2.08722 R7 2.82107 -0.00008 -0.00023 0.00001 -0.00022 2.82085 R8 3.55160 -0.00003 -0.00038 0.00000 -0.00038 3.55122 R9 2.86218 -0.00014 -0.00033 -0.00003 -0.00036 2.86182 R10 2.09465 0.00000 -0.00006 0.00000 -0.00006 2.09459 R11 2.72898 0.00000 0.00027 -0.00011 0.00016 2.72913 R12 2.53719 0.00002 0.00019 -0.00009 0.00010 2.53728 R13 2.03984 0.00000 0.00003 -0.00001 0.00002 2.03986 R14 2.04663 0.00000 0.00001 0.00001 0.00002 2.04665 R15 2.04221 0.00000 -0.00001 0.00000 -0.00001 2.04221 R16 2.04071 -0.00001 0.00003 -0.00001 0.00002 2.04073 R17 2.04475 0.00000 0.00002 -0.00001 0.00002 2.04477 R18 2.04289 0.00000 0.00002 0.00000 0.00002 2.04291 R19 3.21688 -0.00009 0.00005 0.00008 0.00014 3.21702 R20 2.75139 -0.00001 0.00003 -0.00002 0.00002 2.75140 A1 1.96060 0.00001 -0.00007 0.00008 0.00001 1.96061 A2 2.18238 0.00002 0.00014 -0.00008 0.00007 2.18245 A3 2.14015 -0.00003 -0.00009 0.00000 -0.00009 2.14006 A4 1.96111 0.00000 -0.00004 -0.00002 -0.00006 1.96105 A5 2.19197 -0.00002 -0.00010 -0.00011 -0.00021 2.19176 A6 2.13010 0.00002 0.00015 0.00013 0.00027 2.13037 A7 1.97244 0.00001 -0.00007 -0.00023 -0.00030 1.97214 A8 1.92258 -0.00005 0.00022 -0.00002 0.00020 1.92278 A9 1.81410 0.00008 0.00019 0.00042 0.00061 1.81471 A10 1.98926 0.00002 -0.00007 -0.00002 -0.00008 1.98917 A11 1.92056 0.00001 -0.00008 0.00034 0.00026 1.92083 A12 1.83134 -0.00008 -0.00018 -0.00046 -0.00064 1.83069 A13 1.89882 -0.00003 -0.00020 0.00000 -0.00020 1.89862 A14 1.99535 0.00000 0.00011 -0.00038 -0.00027 1.99509 A15 1.89139 0.00003 0.00001 -0.00006 -0.00004 1.89135 A16 2.00161 0.00003 0.00015 0.00013 0.00028 2.00189 A17 1.86368 -0.00008 0.00029 0.00001 0.00030 1.86398 A18 1.80330 0.00004 -0.00035 0.00033 -0.00002 1.80328 A19 2.00650 0.00001 -0.00007 0.00005 -0.00002 2.00649 A20 2.07736 -0.00001 -0.00005 0.00003 -0.00001 2.07735 A21 2.19899 0.00000 0.00011 -0.00008 0.00003 2.19902 A22 2.02616 0.00004 0.00001 0.00004 0.00004 2.02620 A23 2.07132 -0.00002 -0.00005 0.00001 -0.00004 2.07128 A24 2.18569 -0.00002 0.00005 -0.00005 0.00000 2.18568 A25 2.15401 0.00001 0.00003 0.00000 0.00002 2.15404 A26 2.15742 0.00000 0.00003 -0.00002 0.00001 2.15743 A27 1.97162 0.00000 -0.00006 0.00002 -0.00003 1.97158 A28 2.15355 0.00000 0.00000 0.00002 0.00001 2.15356 A29 2.15653 0.00000 0.00001 -0.00001 0.00000 2.15653 A30 1.97304 0.00000 0.00000 -0.00001 -0.00001 1.97303 A31 2.03386 0.00006 -0.00006 0.00000 -0.00006 2.03380 A32 1.69159 0.00000 0.00002 0.00006 0.00008 1.69166 A33 1.86740 0.00008 0.00030 0.00027 0.00057 1.86797 A34 1.94266 -0.00002 -0.00024 0.00000 -0.00024 1.94242 D1 -0.00113 -0.00001 0.00106 0.00036 0.00141 0.00029 D2 3.13709 -0.00002 0.00145 -0.00014 0.00131 3.13840 D3 -3.13175 0.00000 0.00217 0.00017 0.00234 -3.12941 D4 0.00646 -0.00001 0.00256 -0.00032 0.00223 0.00870 D5 3.12280 -0.00001 -0.00070 -0.00048 -0.00118 3.12162 D6 0.87534 -0.00001 -0.00073 -0.00025 -0.00098 0.87436 D7 -1.07861 0.00006 -0.00071 0.00008 -0.00063 -1.07924 D8 -0.02946 -0.00002 -0.00178 -0.00030 -0.00207 -0.03153 D9 -2.27692 -0.00002 -0.00181 -0.00007 -0.00188 -2.27880 D10 2.05232 0.00005 -0.00179 0.00026 -0.00153 2.05079 D11 0.00921 0.00000 -0.00022 0.00002 -0.00021 0.00900 D12 3.13191 -0.00001 -0.00002 0.00005 0.00003 3.13193 D13 -3.12034 0.00001 0.00100 -0.00019 0.00081 -3.11953 D14 0.00236 0.00001 0.00120 -0.00016 0.00104 0.00340 D15 -0.87761 0.00000 -0.00089 -0.00012 -0.00101 -0.87862 D16 -3.14024 -0.00002 -0.00101 0.00002 -0.00099 -3.14123 D17 1.14251 -0.00008 -0.00065 -0.00014 -0.00078 1.14172 D18 2.26722 0.00002 -0.00126 0.00035 -0.00091 2.26632 D19 0.00459 0.00000 -0.00138 0.00049 -0.00089 0.00370 D20 -1.99585 -0.00007 -0.00102 0.00034 -0.00068 -1.99653 D21 -0.00178 0.00001 -0.00035 0.00035 0.00000 -0.00178 D22 -3.12985 0.00000 -0.00033 0.00027 -0.00006 -3.12990 D23 3.13613 -0.00001 0.00007 -0.00019 -0.00012 3.13601 D24 0.00806 -0.00001 0.00010 -0.00027 -0.00017 0.00789 D25 -0.88526 -0.00002 0.00009 -0.00026 -0.00018 -0.88543 D26 2.24931 -0.00001 0.00006 -0.00005 0.00001 2.24933 D27 -3.12353 -0.00001 0.00006 0.00008 0.00013 -3.12339 D28 0.01104 0.00000 0.00003 0.00029 0.00033 0.01137 D29 1.05750 0.00002 0.00031 -0.00002 0.00029 1.05779 D30 -2.09111 0.00003 0.00029 0.00019 0.00048 -2.09063 D31 1.08489 -0.00006 -0.00049 -0.00093 -0.00142 1.08347 D32 -0.91916 -0.00006 -0.00032 -0.00103 -0.00135 -0.92051 D33 -3.08147 0.00000 -0.00050 -0.00078 -0.00128 -3.08275 D34 1.19767 0.00000 -0.00034 -0.00088 -0.00121 1.19645 D35 -0.93440 -0.00001 -0.00073 -0.00089 -0.00163 -0.93603 D36 -2.93845 -0.00001 -0.00057 -0.00099 -0.00156 -2.94001 D37 0.92854 -0.00001 0.00027 -0.00038 -0.00011 0.92844 D38 -2.23898 -0.00001 0.00007 -0.00012 -0.00005 -2.23903 D39 -3.09547 0.00000 0.00038 -0.00080 -0.00043 -3.09589 D40 0.02020 0.00000 0.00017 -0.00054 -0.00037 0.01983 D41 -1.10937 0.00001 0.00021 -0.00032 -0.00011 -1.10948 D42 2.00629 0.00001 0.00000 -0.00006 -0.00006 2.00624 D43 -0.99560 0.00003 -0.00078 -0.00094 -0.00173 -0.99732 D44 1.04723 -0.00002 -0.00086 -0.00096 -0.00183 1.04541 D45 -3.11871 0.00000 -0.00073 -0.00065 -0.00138 -3.12009 D46 -0.03754 0.00001 -0.00001 0.00051 0.00050 -0.03705 D47 3.11159 0.00000 0.00002 0.00028 0.00029 3.11188 D48 3.13207 0.00001 0.00021 0.00022 0.00044 3.13251 D49 -0.00198 0.00000 0.00024 -0.00001 0.00023 -0.00175 D50 -0.06763 0.00003 0.00107 0.00130 0.00236 -0.06526 D51 1.87504 0.00012 0.00134 0.00162 0.00297 1.87801 Item Value Threshold Converged? Maximum Force 0.000138 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.006153 0.001800 NO RMS Displacement 0.001395 0.001200 NO Predicted change in Energy=-4.504024D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.867997 1.409783 0.057443 2 6 0 1.326408 0.155291 -0.590225 3 1 0 -0.897297 2.230750 1.063700 4 6 0 -0.551713 1.309624 0.561668 5 6 0 0.249519 -0.926939 -0.587359 6 6 0 -0.294444 -1.069824 0.818742 7 6 0 -0.721117 0.072806 1.380095 8 1 0 0.558189 -1.879069 -1.063539 9 1 0 -0.331930 -2.050326 1.268653 10 1 0 -1.163243 0.157942 2.365109 11 6 0 1.599314 2.520040 0.181842 12 1 0 2.609199 2.612483 -0.191624 13 1 0 1.239009 3.423821 0.650423 14 6 0 2.529536 -0.044875 -1.128862 15 1 0 3.306475 0.708019 -1.147261 16 1 0 2.825799 -0.970400 -1.602492 17 8 0 -0.846293 -0.480685 -1.415462 18 8 0 -1.215252 2.050207 -1.941332 19 16 0 -1.564397 1.003439 -0.991461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484374 0.000000 3 H 2.191530 3.462349 0.000000 4 C 1.509918 2.487304 1.104508 0.000000 5 C 2.501710 1.526735 3.743285 2.639024 0.000000 6 C 2.842411 2.472500 3.364108 2.407083 1.514408 7 C 2.462154 2.842767 2.188119 1.492729 2.410912 8 H 3.488428 2.225490 4.851205 3.747124 1.108411 9 H 3.857358 3.327199 4.323107 3.440551 2.246076 10 H 3.319393 3.864242 2.461895 2.225475 3.448177 11 C 1.335279 2.502520 2.663537 2.497257 3.780910 12 H 2.130799 2.800398 3.743938 3.500894 4.272260 13 H 2.132046 3.497161 2.481536 2.772074 4.630368 14 C 2.506803 1.333309 4.661436 3.766518 2.503946 15 H 2.808907 2.129897 4.987861 4.262392 3.511632 16 H 3.500521 2.130737 5.587252 4.614075 2.769405 17 O 2.946542 2.409587 3.674333 2.683473 1.444196 18 O 2.957224 3.446191 3.027195 2.693280 3.583601 19 S 2.679899 3.039259 2.484955 1.879225 2.679542 6 7 8 9 10 6 C 0.000000 7 C 1.342673 0.000000 8 H 2.219199 3.379022 0.000000 9 H 1.079448 2.161383 2.502151 0.000000 10 H 2.157191 1.083040 4.343774 2.601873 0.000000 11 C 4.108416 3.578989 4.689038 5.079282 4.240033 12 H 4.797016 4.473395 5.014072 5.703020 5.176193 13 H 4.751068 3.950166 5.614429 5.728554 4.401923 14 C 3.580300 4.107976 2.693464 4.237676 5.087788 15 H 4.471298 4.797137 3.775329 5.165568 5.711191 16 H 3.950718 4.750234 2.501641 4.402382 5.738246 17 O 2.375561 2.852571 2.012932 3.151637 3.847209 18 O 4.266203 3.896943 4.399411 5.281915 4.704126 19 S 3.031177 2.683557 3.580421 3.994066 3.484587 11 12 13 14 15 11 C 0.000000 12 H 1.080690 0.000000 13 H 1.079910 1.801314 0.000000 14 C 3.026887 2.818920 4.106478 0.000000 15 H 2.822116 2.241968 3.857676 1.082045 0.000000 16 H 4.107468 3.856749 5.186782 1.081062 1.804266 17 O 4.187687 4.796446 4.884827 3.415889 4.327867 18 O 3.556739 4.243119 3.824579 4.367255 4.783099 19 S 3.699430 4.543970 4.051310 4.228254 4.882309 16 17 18 19 16 H 0.000000 17 O 3.709321 0.000000 18 O 5.056578 2.611146 0.000000 19 S 4.852136 1.702373 1.455981 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 0.853313 -0.819278 -0.544923 2 6 0 1.374582 0.191421 0.409084 3 1 0 -0.846102 -1.135757 -1.892007 4 6 0 -0.458192 -0.400399 -1.164881 5 6 0 0.456181 1.405151 0.528742 6 6 0 0.135096 1.912613 -0.861516 7 6 0 -0.352624 0.987661 -1.703753 8 1 0 0.815396 2.181444 1.233661 9 1 0 0.286303 2.957697 -1.085445 10 1 0 -0.661266 1.173505 -2.725114 11 6 0 1.446389 -1.980803 -0.831437 12 1 0 2.374538 -2.302259 -0.380774 13 1 0 1.041613 -2.703892 -1.523899 14 6 0 2.507131 0.089484 1.105258 15 1 0 3.171040 -0.762516 1.040912 16 1 0 2.851105 0.842492 1.800497 17 8 0 -0.791858 0.975419 1.114772 18 8 0 -1.551478 -1.521233 1.026514 19 16 0 -1.628575 -0.262457 0.298903 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3561430 1.1209754 0.9699575 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 352.8439682288 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: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\exo\product\minimum 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000231 -0.000006 0.000781 Ang= 0.09 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) = -0.323583228300E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 0.9991 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 -0.000005549 -0.000058259 -0.000039093 2 6 -0.000019584 0.000009214 0.000047467 3 1 -0.000023328 0.000006896 0.000005143 4 6 -0.000008065 0.000163862 0.000005109 5 6 0.000048339 -0.000082332 -0.000091048 6 6 -0.000044277 0.000052301 -0.000027454 7 6 0.000033339 -0.000065688 -0.000016271 8 1 -0.000003003 -0.000012711 -0.000008948 9 1 -0.000002251 0.000006094 0.000008286 10 1 -0.000007537 -0.000009327 -0.000002896 11 6 0.000016108 0.000002399 0.000035152 12 1 -0.000002925 0.000000076 0.000002344 13 1 -0.000002645 -0.000007848 -0.000015674 14 6 0.000011365 -0.000020751 -0.000012401 15 1 -0.000002553 -0.000000734 0.000003295 16 1 -0.000000520 0.000001767 0.000003134 17 8 0.000022892 0.000139199 0.000112369 18 8 -0.000051933 -0.000033141 0.000003738 19 16 0.000042124 -0.000091016 -0.000012251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163862 RMS 0.000044606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075660 RMS 0.000024742 Search for a local minimum. Step number 26 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 26 DE= -6.71D-07 DEPred=-4.50D-07 R= 1.49D+00 Trust test= 1.49D+00 RLast= 8.48D-03 DXMaxT set to 5.01D-01 ITU= 0 0 1 1 1 1 1 1 1 0 -1 1 0 -1 0 -1 1 1 0 0 ITU= 0 0 0 1 1 0 Eigenvalues --- 0.00253 0.00873 0.01031 0.01378 0.01561 Eigenvalues --- 0.01653 0.02176 0.02333 0.02585 0.02915 Eigenvalues --- 0.03527 0.04070 0.04178 0.04753 0.05252 Eigenvalues --- 0.06343 0.06846 0.08389 0.08507 0.08765 Eigenvalues --- 0.09933 0.10547 0.10739 0.11216 0.12404 Eigenvalues --- 0.14905 0.15445 0.16764 0.17171 0.18603 Eigenvalues --- 0.19717 0.23867 0.26426 0.26888 0.26933 Eigenvalues --- 0.27171 0.27975 0.28069 0.28349 0.28485 Eigenvalues --- 0.28980 0.32028 0.36406 0.38974 0.43899 Eigenvalues --- 0.50340 0.53380 0.63382 0.72427 0.75964 Eigenvalues --- 0.76899 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-1.57278189D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.81526 -0.82733 -0.25099 0.27018 -0.00712 Iteration 1 RMS(Cart)= 0.00097153 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80506 0.00002 0.00008 0.00001 0.00009 2.80515 R2 2.85333 0.00002 -0.00036 0.00022 -0.00014 2.85319 R3 2.52331 0.00000 0.00004 -0.00001 0.00004 2.52335 R4 2.88511 -0.00002 0.00013 -0.00015 -0.00002 2.88509 R5 2.51959 0.00001 -0.00001 0.00002 0.00001 2.51960 R6 2.08722 0.00002 0.00000 0.00000 0.00000 2.08722 R7 2.82085 0.00003 -0.00014 0.00013 -0.00002 2.82083 R8 3.55122 0.00001 -0.00011 -0.00015 -0.00025 3.55097 R9 2.86182 -0.00002 -0.00027 0.00006 -0.00021 2.86161 R10 2.09459 0.00001 -0.00006 0.00001 -0.00005 2.09455 R11 2.72913 -0.00005 0.00013 -0.00008 0.00005 2.72918 R12 2.53728 -0.00003 0.00009 0.00000 0.00009 2.53738 R13 2.03986 0.00000 0.00002 0.00001 0.00003 2.03989 R14 2.04665 0.00000 0.00003 -0.00002 0.00001 2.04666 R15 2.04221 0.00000 -0.00001 -0.00001 -0.00002 2.04219 R16 2.04073 -0.00001 0.00001 -0.00002 -0.00001 2.04073 R17 2.04477 0.00000 0.00001 0.00000 0.00001 2.04478 R18 2.04291 0.00000 0.00001 -0.00001 0.00000 2.04291 R19 3.21702 -0.00007 -0.00010 -0.00017 -0.00026 3.21676 R20 2.75140 -0.00004 0.00001 -0.00007 -0.00006 2.75135 A1 1.96061 0.00001 0.00008 0.00009 0.00017 1.96079 A2 2.18245 0.00000 -0.00008 0.00003 -0.00005 2.18240 A3 2.14006 -0.00001 0.00000 -0.00013 -0.00012 2.13994 A4 1.96105 0.00000 0.00005 -0.00005 0.00000 1.96105 A5 2.19176 0.00002 -0.00012 0.00013 0.00001 2.19177 A6 2.13037 -0.00002 0.00007 -0.00008 -0.00001 2.13036 A7 1.97214 0.00003 -0.00010 0.00040 0.00029 1.97244 A8 1.92278 -0.00004 0.00006 -0.00015 -0.00009 1.92269 A9 1.81471 0.00003 0.00041 0.00019 0.00060 1.81531 A10 1.98917 0.00002 0.00005 0.00002 0.00007 1.98924 A11 1.92083 0.00001 0.00016 -0.00034 -0.00018 1.92065 A12 1.83069 -0.00006 -0.00058 -0.00015 -0.00074 1.82996 A13 1.89862 -0.00001 -0.00014 -0.00008 -0.00021 1.89840 A14 1.99509 0.00001 0.00003 0.00018 0.00021 1.99529 A15 1.89135 0.00002 -0.00020 0.00000 -0.00020 1.89115 A16 2.00189 0.00001 0.00031 -0.00006 0.00025 2.00214 A17 1.86398 -0.00006 0.00002 0.00001 0.00003 1.86401 A18 1.80328 0.00003 -0.00005 -0.00005 -0.00010 1.80318 A19 2.00649 0.00002 0.00006 0.00006 0.00012 2.00660 A20 2.07735 0.00000 -0.00001 0.00000 -0.00001 2.07734 A21 2.19902 -0.00002 -0.00005 -0.00006 -0.00011 2.19892 A22 2.02620 0.00002 0.00012 -0.00004 0.00008 2.02628 A23 2.07128 0.00000 -0.00007 0.00006 -0.00002 2.07126 A24 2.18568 -0.00002 -0.00005 -0.00002 -0.00006 2.18562 A25 2.15404 0.00000 0.00005 -0.00001 0.00004 2.15408 A26 2.15743 0.00000 -0.00002 0.00001 -0.00002 2.15741 A27 1.97158 0.00000 -0.00003 0.00001 -0.00002 1.97156 A28 2.15356 0.00000 0.00001 -0.00002 -0.00001 2.15354 A29 2.15653 0.00000 0.00000 0.00001 0.00000 2.15653 A30 1.97303 0.00000 -0.00001 0.00002 0.00001 1.97304 A31 2.03380 0.00008 0.00014 0.00019 0.00033 2.03413 A32 1.69166 -0.00001 0.00008 -0.00003 0.00005 1.69172 A33 1.86797 0.00005 0.00025 0.00027 0.00052 1.86849 A34 1.94242 -0.00001 -0.00006 -0.00006 -0.00012 1.94231 D1 0.00029 0.00000 0.00088 0.00002 0.00089 0.00118 D2 3.13840 -0.00001 0.00073 0.00006 0.00079 3.13919 D3 -3.12941 0.00000 0.00063 0.00016 0.00078 -3.12863 D4 0.00870 -0.00001 0.00048 0.00020 0.00068 0.00938 D5 3.12162 0.00000 -0.00068 0.00024 -0.00044 3.12118 D6 0.87436 -0.00002 -0.00071 0.00001 -0.00070 0.87366 D7 -1.07924 0.00005 -0.00028 0.00016 -0.00012 -1.07936 D8 -0.03153 0.00000 -0.00043 0.00010 -0.00033 -0.03186 D9 -2.27880 -0.00002 -0.00047 -0.00012 -0.00059 -2.27939 D10 2.05079 0.00005 -0.00003 0.00002 -0.00001 2.05078 D11 0.00900 0.00000 0.00021 -0.00015 0.00006 0.00906 D12 3.13193 -0.00001 0.00013 -0.00021 -0.00008 3.13185 D13 -3.11953 0.00000 -0.00007 0.00000 -0.00007 -3.11959 D14 0.00340 -0.00001 -0.00015 -0.00006 -0.00021 0.00320 D15 -0.87862 0.00001 -0.00045 -0.00011 -0.00056 -0.87918 D16 -3.14123 -0.00001 -0.00078 -0.00010 -0.00088 3.14107 D17 1.14172 -0.00007 -0.00060 -0.00014 -0.00074 1.14098 D18 2.26632 0.00001 -0.00030 -0.00016 -0.00046 2.26586 D19 0.00370 0.00000 -0.00064 -0.00015 -0.00078 0.00292 D20 -1.99653 -0.00006 -0.00046 -0.00018 -0.00064 -1.99717 D21 -0.00178 0.00001 0.00002 -0.00001 0.00001 -0.00177 D22 -3.12990 0.00000 -0.00005 -0.00003 -0.00008 -3.12999 D23 3.13601 0.00000 -0.00014 0.00004 -0.00010 3.13591 D24 0.00789 -0.00001 -0.00021 0.00002 -0.00019 0.00769 D25 -0.88543 0.00001 -0.00019 0.00011 -0.00007 -0.88551 D26 2.24933 0.00002 0.00014 0.00013 0.00027 2.24959 D27 -3.12339 -0.00002 -0.00014 -0.00032 -0.00046 -3.12385 D28 0.01137 0.00000 0.00019 -0.00030 -0.00012 0.01125 D29 1.05779 0.00000 0.00002 0.00019 0.00022 1.05801 D30 -2.09063 0.00001 0.00035 0.00020 0.00056 -2.09008 D31 1.08347 -0.00006 -0.00110 -0.00048 -0.00158 1.08190 D32 -0.92051 -0.00005 -0.00114 -0.00048 -0.00162 -0.92213 D33 -3.08275 0.00000 -0.00090 -0.00007 -0.00097 -3.08372 D34 1.19645 0.00001 -0.00094 -0.00007 -0.00101 1.19544 D35 -0.93603 0.00000 -0.00111 -0.00033 -0.00144 -0.93746 D36 -2.94001 0.00000 -0.00114 -0.00033 -0.00147 -2.94149 D37 0.92844 -0.00001 -0.00043 0.00024 -0.00019 0.92824 D38 -2.23903 -0.00001 -0.00041 0.00035 -0.00006 -2.23909 D39 -3.09589 0.00001 -0.00026 0.00037 0.00011 -3.09578 D40 0.01983 0.00001 -0.00023 0.00048 0.00024 0.02007 D41 -1.10948 0.00001 -0.00014 0.00027 0.00014 -1.10935 D42 2.00624 0.00001 -0.00011 0.00039 0.00027 2.00651 D43 -0.99732 0.00002 -0.00112 -0.00034 -0.00146 -0.99878 D44 1.04541 -0.00001 -0.00137 -0.00042 -0.00179 1.04362 D45 -3.12009 -0.00001 -0.00103 -0.00051 -0.00154 -3.12164 D46 -0.03705 0.00002 0.00056 -0.00012 0.00044 -0.03661 D47 3.11188 0.00000 0.00020 -0.00013 0.00007 3.11195 D48 3.13251 0.00001 0.00053 -0.00024 0.00029 3.13280 D49 -0.00175 0.00000 0.00018 -0.00025 -0.00008 -0.00182 D50 -0.06526 0.00001 0.00172 0.00042 0.00214 -0.06312 D51 1.87801 0.00006 0.00201 0.00069 0.00271 1.88072 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.006621 0.001800 NO RMS Displacement 0.000972 0.001200 YES Predicted change in Energy=-2.665001D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.868199 1.409798 0.057274 2 6 0 1.326785 0.155105 -0.589994 3 1 0 -0.897040 2.230871 1.063846 4 6 0 -0.551372 1.309834 0.561711 5 6 0 0.249658 -0.926873 -0.587758 6 6 0 -0.294489 -1.069818 0.818147 7 6 0 -0.720771 0.072840 1.379855 8 1 0 0.557924 -1.878888 -1.064373 9 1 0 -0.332345 -2.050405 1.267882 10 1 0 -1.162897 0.157772 2.364893 11 6 0 1.599441 2.520169 0.181290 12 1 0 2.609293 2.612611 -0.192240 13 1 0 1.239028 3.424096 0.649494 14 6 0 2.530197 -0.045356 -1.127902 15 1 0 3.307287 0.707396 -1.145922 16 1 0 2.826588 -0.971021 -1.601178 17 8 0 -0.845806 -0.479759 -1.415901 18 8 0 -1.218756 2.050533 -1.940625 19 16 0 -1.565162 1.003181 -0.990441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484423 0.000000 3 H 2.191670 3.462570 0.000000 4 C 1.509844 2.487427 1.104507 0.000000 5 C 2.501737 1.526724 3.743536 2.639277 0.000000 6 C 2.842405 2.472211 3.364222 2.407175 1.514297 7 C 2.462012 2.842456 2.188158 1.492720 2.410945 8 H 3.488526 2.225603 4.851429 3.747350 1.108387 9 H 3.857445 3.326964 4.323175 3.440619 2.245985 10 H 3.319340 3.863920 2.461939 2.225461 3.448175 11 C 1.335297 2.502548 2.663647 2.497123 3.780932 12 H 2.130828 2.800424 3.744042 3.500781 4.272267 13 H 2.132049 3.497189 2.481584 2.771884 4.630397 14 C 2.506861 1.333316 4.661644 3.766616 2.503935 15 H 2.808950 2.129899 4.988027 4.262415 3.511621 16 H 3.500579 2.130743 5.587475 4.614217 2.769394 17 O 2.945926 2.409424 3.674137 2.683334 1.444220 18 O 2.959311 3.449149 3.027023 2.693644 3.584890 19 S 2.680353 3.040222 2.484695 1.879091 2.679708 6 7 8 9 10 6 C 0.000000 7 C 1.342721 0.000000 8 H 2.219253 3.379135 0.000000 9 H 1.079465 2.161384 2.502281 0.000000 10 H 2.157206 1.083046 4.343855 2.601787 0.000000 11 C 4.108597 3.579017 4.689151 5.079628 4.240230 12 H 4.797199 4.473394 5.014209 5.703412 5.176348 13 H 4.751356 3.950336 5.614524 5.729029 4.402352 14 C 3.579872 4.107507 2.693647 4.237234 5.087222 15 H 4.470889 4.796609 3.775515 5.165156 5.710556 16 H 3.950192 4.749733 2.501843 4.401754 5.737586 17 O 2.375518 2.852586 2.012857 3.151708 3.847258 18 O 4.266343 3.896774 4.400540 5.281849 4.703525 19 S 3.030334 2.682692 3.580403 3.993025 3.483504 11 12 13 14 15 11 C 0.000000 12 H 1.080681 0.000000 13 H 1.079906 1.801291 0.000000 14 C 3.026914 2.818955 4.106501 0.000000 15 H 2.822122 2.241997 3.857677 1.082048 0.000000 16 H 4.107492 3.856779 5.186803 1.081062 1.804277 17 O 4.186862 4.795603 4.883899 3.415998 4.327864 18 O 3.558836 4.245791 3.825714 4.371260 4.787550 19 S 3.699854 4.544609 4.051382 4.229692 4.883894 16 17 18 19 16 H 0.000000 17 O 3.709737 0.000000 18 O 5.060615 2.610901 0.000000 19 S 4.853653 1.702234 1.455950 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 0.852755 -0.820791 -0.543938 2 6 0 1.375478 0.190349 0.408882 3 1 0 -0.847018 -1.136510 -1.890976 4 6 0 -0.458176 -0.401113 -1.164388 5 6 0 0.458097 1.404876 0.528134 6 6 0 0.137292 1.911608 -0.862335 7 6 0 -0.351093 0.986499 -1.704091 8 1 0 0.817760 2.181206 1.232746 9 1 0 0.289284 2.956441 -1.086982 10 1 0 -0.659563 1.172054 -2.725563 11 6 0 1.444365 -1.983393 -0.829199 12 1 0 2.372139 -2.305532 -0.378275 13 1 0 1.038553 -2.706795 -1.520721 14 6 0 2.508374 0.088098 1.104456 15 1 0 3.171540 -0.764512 1.040446 16 1 0 2.853434 0.841473 1.798756 17 8 0 -0.790161 0.976135 1.114483 18 8 0 -1.556278 -1.518299 1.026910 19 16 0 -1.629198 -0.259832 0.298393 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3567475 1.1204747 0.9695360 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 352.8341868343 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: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\exo\product\minimum 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000370 0.000076 0.000643 Ang= 0.09 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) = -0.323587402592E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-08 -V/T= 0.9991 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 0.000028859 -0.000038390 -0.000058801 2 6 -0.000011590 0.000040602 0.000026667 3 1 0.000005737 0.000014062 0.000013415 4 6 -0.000031334 0.000120217 0.000021382 5 6 0.000027368 0.000001903 -0.000124657 6 6 -0.000070007 0.000061996 0.000065477 7 6 0.000027786 -0.000128835 0.000004735 8 1 0.000007483 -0.000016847 -0.000004386 9 1 -0.000000070 0.000009810 0.000011443 10 1 -0.000000502 -0.000011160 -0.000000026 11 6 0.000006969 -0.000010498 0.000017277 12 1 0.000000868 -0.000002502 0.000002635 13 1 -0.000002565 -0.000006579 -0.000009950 14 6 0.000005780 -0.000012777 -0.000000902 15 1 -0.000002665 -0.000004362 0.000004257 16 1 -0.000002004 0.000004363 0.000000953 17 8 0.000027766 0.000040098 0.000076748 18 8 -0.000021125 -0.000020804 0.000016575 19 16 0.000003245 -0.000040298 -0.000062842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128835 RMS 0.000039265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076044 RMS 0.000018663 Search for a local minimum. Step number 27 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 26 27 DE= -4.17D-07 DEPred=-2.67D-07 R= 1.57D+00 Trust test= 1.57D+00 RLast= 6.38D-03 DXMaxT set to 5.01D-01 ITU= 0 0 0 1 1 1 1 1 1 1 0 -1 1 0 -1 0 -1 1 1 0 ITU= 0 0 0 0 1 1 0 Eigenvalues --- 0.00241 0.00761 0.01028 0.01332 0.01593 Eigenvalues --- 0.01657 0.02173 0.02358 0.02633 0.02942 Eigenvalues --- 0.03549 0.04088 0.04185 0.04750 0.05399 Eigenvalues --- 0.06303 0.07047 0.08454 0.08515 0.08767 Eigenvalues --- 0.09841 0.10509 0.10742 0.11053 0.11379 Eigenvalues --- 0.14516 0.15333 0.16687 0.16767 0.18122 Eigenvalues --- 0.19783 0.24189 0.26416 0.26885 0.26902 Eigenvalues --- 0.27161 0.27797 0.28008 0.28188 0.28477 Eigenvalues --- 0.28764 0.31851 0.36520 0.38636 0.43296 Eigenvalues --- 0.50909 0.53778 0.65867 0.73887 0.76121 Eigenvalues --- 0.78997 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-6.19184678D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.27589 -0.06872 -0.47972 0.23719 0.03536 Iteration 1 RMS(Cart)= 0.00057953 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80515 -0.00003 0.00001 -0.00008 -0.00007 2.80508 R2 2.85319 0.00004 0.00001 -0.00002 0.00000 2.85319 R3 2.52335 -0.00001 0.00001 0.00000 0.00001 2.52336 R4 2.88509 -0.00001 0.00003 -0.00001 0.00002 2.88511 R5 2.51960 0.00000 0.00000 0.00001 0.00001 2.51961 R6 2.08722 0.00002 -0.00001 -0.00001 -0.00002 2.08720 R7 2.82083 0.00008 0.00003 0.00009 0.00012 2.82095 R8 3.55097 0.00004 -0.00013 0.00020 0.00007 3.55104 R9 2.86161 0.00006 -0.00005 0.00012 0.00006 2.86167 R10 2.09455 0.00002 -0.00002 0.00003 0.00001 2.09456 R11 2.72918 -0.00005 0.00002 -0.00011 -0.00009 2.72909 R12 2.53738 -0.00008 0.00001 -0.00007 -0.00006 2.53731 R13 2.03989 0.00000 0.00001 0.00000 0.00001 2.03990 R14 2.04666 0.00000 0.00001 0.00000 0.00000 2.04666 R15 2.04219 0.00000 0.00000 0.00000 -0.00001 2.04218 R16 2.04073 -0.00001 -0.00001 -0.00001 -0.00002 2.04071 R17 2.04478 -0.00001 0.00000 -0.00001 -0.00001 2.04477 R18 2.04291 0.00000 0.00000 -0.00001 -0.00001 2.04290 R19 3.21676 -0.00003 -0.00017 0.00007 -0.00010 3.21665 R20 2.75135 -0.00003 -0.00001 -0.00005 -0.00006 2.75129 A1 1.96079 0.00001 0.00010 0.00005 0.00015 1.96094 A2 2.18240 -0.00001 -0.00005 -0.00005 -0.00010 2.18229 A3 2.13994 0.00000 -0.00004 0.00000 -0.00004 2.13990 A4 1.96105 0.00001 0.00002 0.00001 0.00003 1.96107 A5 2.19177 0.00001 -0.00003 0.00011 0.00008 2.19185 A6 2.13036 -0.00002 0.00001 -0.00011 -0.00011 2.13026 A7 1.97244 0.00001 0.00000 -0.00015 -0.00014 1.97229 A8 1.92269 -0.00002 -0.00015 0.00010 -0.00005 1.92264 A9 1.81531 0.00000 0.00022 -0.00002 0.00020 1.81551 A10 1.98924 0.00001 0.00006 -0.00002 0.00004 1.98928 A11 1.92065 0.00002 0.00011 0.00026 0.00037 1.92103 A12 1.82996 -0.00002 -0.00024 -0.00017 -0.00041 1.82955 A13 1.89840 0.00000 -0.00007 -0.00011 -0.00018 1.89822 A14 1.99529 0.00000 0.00000 0.00010 0.00010 1.99539 A15 1.89115 0.00001 -0.00010 0.00008 -0.00001 1.89114 A16 2.00214 0.00000 0.00016 -0.00008 0.00009 2.00222 A17 1.86401 -0.00003 -0.00011 0.00006 -0.00005 1.86396 A18 1.80318 0.00001 0.00010 -0.00004 0.00006 1.80324 A19 2.00660 0.00001 0.00008 0.00001 0.00009 2.00670 A20 2.07734 0.00001 0.00001 0.00001 0.00001 2.07735 A21 2.19892 -0.00002 -0.00009 -0.00002 -0.00011 2.19881 A22 2.02628 0.00000 0.00006 0.00000 0.00006 2.02634 A23 2.07126 0.00001 -0.00001 0.00000 0.00000 2.07126 A24 2.18562 -0.00001 -0.00005 -0.00001 -0.00005 2.18557 A25 2.15408 0.00000 0.00002 0.00000 0.00001 2.15409 A26 2.15741 0.00000 -0.00002 -0.00001 -0.00003 2.15739 A27 1.97156 0.00000 0.00000 0.00001 0.00001 1.97158 A28 2.15354 0.00000 0.00000 0.00000 0.00000 2.15355 A29 2.15653 0.00000 0.00000 0.00000 0.00000 2.15653 A30 1.97304 0.00000 0.00000 0.00000 0.00000 1.97305 A31 2.03413 0.00004 0.00019 0.00003 0.00022 2.03434 A32 1.69172 -0.00002 0.00004 -0.00003 0.00001 1.69173 A33 1.86849 0.00002 0.00011 0.00002 0.00012 1.86861 A34 1.94231 0.00000 0.00006 0.00000 0.00006 1.94237 D1 0.00118 0.00000 0.00010 0.00055 0.00065 0.00183 D2 3.13919 0.00000 -0.00011 0.00087 0.00076 3.13995 D3 -3.12863 0.00000 -0.00034 0.00063 0.00028 -3.12834 D4 0.00938 0.00000 -0.00055 0.00094 0.00039 0.00977 D5 3.12118 -0.00001 -0.00014 -0.00050 -0.00064 3.12054 D6 0.87366 -0.00001 -0.00010 -0.00044 -0.00053 0.87312 D7 -1.07936 0.00002 0.00013 -0.00028 -0.00014 -1.07950 D8 -0.03186 0.00000 0.00029 -0.00057 -0.00029 -0.03215 D9 -2.27939 -0.00001 0.00033 -0.00051 -0.00018 -2.27956 D10 2.05078 0.00003 0.00056 -0.00035 0.00022 2.05100 D11 0.00906 0.00000 0.00014 -0.00003 0.00011 0.00917 D12 3.13185 0.00000 -0.00001 -0.00002 -0.00003 3.13182 D13 -3.11959 -0.00001 -0.00035 0.00005 -0.00030 -3.11989 D14 0.00320 -0.00001 -0.00050 0.00006 -0.00044 0.00276 D15 -0.87918 0.00000 0.00000 -0.00038 -0.00038 -0.87956 D16 3.14107 0.00000 -0.00017 -0.00026 -0.00042 3.14065 D17 1.14098 -0.00002 -0.00023 -0.00032 -0.00054 1.14044 D18 2.26586 0.00000 0.00019 -0.00068 -0.00048 2.26537 D19 0.00292 0.00000 0.00003 -0.00056 -0.00052 0.00239 D20 -1.99717 -0.00002 -0.00003 -0.00062 -0.00065 -1.99782 D21 -0.00177 0.00000 0.00008 -0.00006 0.00002 -0.00175 D22 -3.12999 0.00000 0.00003 -0.00005 -0.00002 -3.13001 D23 3.13591 0.00000 -0.00014 0.00028 0.00014 3.13605 D24 0.00769 0.00000 -0.00020 0.00029 0.00009 0.00779 D25 -0.88551 0.00001 -0.00009 0.00013 0.00004 -0.88547 D26 2.24959 0.00001 0.00011 0.00008 0.00019 2.24978 D27 -3.12385 0.00000 -0.00002 0.00027 0.00025 -3.12360 D28 0.01125 0.00001 0.00018 0.00022 0.00040 0.01165 D29 1.05801 -0.00001 -0.00002 0.00007 0.00004 1.05805 D30 -2.09008 -0.00001 0.00017 0.00002 0.00019 -2.08989 D31 1.08190 -0.00003 -0.00053 -0.00026 -0.00079 1.08110 D32 -0.92213 -0.00003 -0.00064 -0.00025 -0.00090 -0.92302 D33 -3.08372 -0.00001 -0.00035 -0.00031 -0.00065 -3.08437 D34 1.19544 0.00000 -0.00046 -0.00030 -0.00076 1.19468 D35 -0.93746 0.00000 -0.00036 -0.00029 -0.00065 -0.93811 D36 -2.94149 0.00000 -0.00047 -0.00028 -0.00075 -2.94224 D37 0.92824 0.00000 -0.00017 0.00005 -0.00011 0.92813 D38 -2.23909 0.00000 -0.00010 0.00011 0.00001 -2.23907 D39 -3.09578 0.00000 -0.00010 0.00003 -0.00007 -3.09585 D40 0.02007 0.00000 -0.00003 0.00008 0.00006 0.02013 D41 -1.10935 0.00000 0.00004 -0.00002 0.00002 -1.10933 D42 2.00651 0.00000 0.00011 0.00004 0.00015 2.00666 D43 -0.99878 0.00001 -0.00034 -0.00026 -0.00060 -0.99938 D44 1.04362 0.00000 -0.00053 -0.00031 -0.00084 1.04278 D45 -3.12164 0.00000 -0.00035 -0.00039 -0.00073 -3.12237 D46 -0.03661 0.00001 0.00023 0.00002 0.00024 -0.03637 D47 3.11195 0.00001 0.00001 0.00007 0.00009 3.11204 D48 3.13280 0.00000 0.00015 -0.00005 0.00010 3.13290 D49 -0.00182 0.00000 -0.00007 0.00001 -0.00005 -0.00188 D50 -0.06312 0.00000 0.00059 0.00040 0.00098 -0.06214 D51 1.88072 0.00001 0.00074 0.00040 0.00115 1.88186 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.003652 0.001800 NO RMS Displacement 0.000580 0.001200 YES Predicted change in Energy=-8.879645D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.868181 1.409876 0.057006 2 6 0 1.326917 0.155127 -0.589957 3 1 0 -0.896567 2.230997 1.064163 4 6 0 -0.551293 1.309987 0.561729 5 6 0 0.249712 -0.926788 -0.588113 6 6 0 -0.294511 -1.069789 0.817793 7 6 0 -0.720590 0.072799 1.379717 8 1 0 0.557884 -1.878758 -1.064889 9 1 0 -0.332476 -2.050401 1.267471 10 1 0 -1.162635 0.157559 2.364808 11 6 0 1.599469 2.520234 0.180908 12 1 0 2.609345 2.612590 -0.192570 13 1 0 1.239008 3.424265 0.648854 14 6 0 2.530552 -0.045618 -1.127269 15 1 0 3.307807 0.706964 -1.144948 16 1 0 2.826986 -0.971381 -1.600315 17 8 0 -0.845640 -0.479339 -1.416141 18 8 0 -1.220689 2.050765 -1.940188 19 16 0 -1.565702 1.003000 -0.989999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484384 0.000000 3 H 2.191561 3.462547 0.000000 4 C 1.509843 2.487520 1.104497 0.000000 5 C 2.501735 1.526733 3.743739 2.639490 0.000000 6 C 2.842426 2.472086 3.364277 2.407248 1.514331 7 C 2.462018 2.842302 2.188232 1.492783 2.411020 8 H 3.488559 2.225682 4.851637 3.747566 1.108392 9 H 3.857501 3.326857 4.323182 3.440663 2.246028 10 H 3.319406 3.863744 2.462034 2.225516 3.448228 11 C 1.335302 2.502449 2.663456 2.497098 3.780899 12 H 2.130836 2.800297 3.743850 3.500767 4.272179 13 H 2.132032 3.497091 2.481340 2.771811 4.630384 14 C 2.506880 1.333319 4.661598 3.766716 2.503873 15 H 2.809014 2.129898 4.987947 4.262515 3.511574 16 H 3.500574 2.130739 5.587443 4.614308 2.769274 17 O 2.945586 2.409384 3.674292 2.683337 1.444174 18 O 2.960219 3.450632 3.027154 2.693776 3.585527 19 S 2.680588 3.040752 2.485016 1.879130 2.679799 6 7 8 9 10 6 C 0.000000 7 C 1.342688 0.000000 8 H 2.219347 3.379226 0.000000 9 H 1.079468 2.161298 2.502420 0.000000 10 H 2.157146 1.083048 4.343915 2.601615 0.000000 11 C 4.108656 3.579073 4.689141 5.079738 4.240386 12 H 4.797200 4.473376 5.014144 5.703465 5.176407 13 H 4.751499 3.950507 5.614526 5.729242 4.402698 14 C 3.579549 4.107180 2.693643 4.236846 5.086798 15 H 4.470559 4.796257 3.775506 5.164735 5.710086 16 H 3.949769 4.749337 2.501767 4.401214 5.737054 17 O 2.375465 2.852598 2.012867 3.151721 3.847298 18 O 4.266394 3.896693 4.401207 5.281814 4.703252 19 S 3.029933 2.682358 3.580469 3.992527 3.483097 11 12 13 14 15 11 C 0.000000 12 H 1.080678 0.000000 13 H 1.079897 1.801287 0.000000 14 C 3.026854 2.818855 4.106433 0.000000 15 H 2.822103 2.241937 3.857640 1.082044 0.000000 16 H 4.107424 3.856678 5.186728 1.081056 1.804270 17 O 4.186474 4.795213 4.883450 3.416173 4.328047 18 O 3.559879 4.247231 3.826192 4.373496 4.790144 19 S 3.700181 4.545074 4.051514 4.230572 4.884951 16 17 18 19 16 H 0.000000 17 O 3.710015 0.000000 18 O 5.062860 2.610883 0.000000 19 S 4.854521 1.702179 1.455920 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 0.852386 -0.821689 -0.543241 2 6 0 1.375903 0.189674 0.408847 3 1 0 -0.847010 -1.137024 -1.890668 4 6 0 -0.458166 -0.401547 -1.164177 5 6 0 0.459106 1.404674 0.527888 6 6 0 0.138545 1.911018 -0.862816 7 6 0 -0.350149 0.985890 -1.704318 8 1 0 0.819107 2.181055 1.232277 9 1 0 0.291048 2.955687 -1.087896 10 1 0 -0.658392 1.171320 -2.725882 11 6 0 1.443336 -1.984794 -0.827841 12 1 0 2.370956 -2.307186 -0.376789 13 1 0 1.036999 -2.708418 -1.518808 14 6 0 2.509071 0.087429 1.103983 15 1 0 3.171961 -0.765399 1.040097 16 1 0 2.854663 0.841054 1.797739 17 8 0 -0.789330 0.976631 1.114254 18 8 0 -1.558874 -1.516739 1.026990 19 16 0 -1.629618 -0.258384 0.298127 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3570870 1.1201927 0.9692831 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 352.8281629378 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: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\exo\product\minimum 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000211 0.000060 0.000347 Ang= 0.05 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) = -0.323588541403E-01 A.U. after 10 cycles NFock= 9 Conv=0.45D-08 -V/T= 0.9991 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 0.000034425 -0.000029734 -0.000034144 2 6 -0.000011344 0.000008571 -0.000000109 3 1 -0.000014978 0.000008323 0.000000017 4 6 -0.000016529 0.000058368 0.000021955 5 6 0.000011372 0.000036768 -0.000080620 6 6 -0.000042062 0.000018361 0.000052821 7 6 0.000011663 -0.000069357 0.000010398 8 1 0.000004447 -0.000008006 -0.000000366 9 1 0.000002481 0.000004406 0.000006578 10 1 0.000000291 -0.000005653 0.000001010 11 6 -0.000000699 -0.000002142 0.000004029 12 1 0.000001223 -0.000001555 0.000000594 13 1 -0.000000543 -0.000002185 -0.000003184 14 6 0.000006936 -0.000003754 0.000001769 15 1 -0.000001122 -0.000002896 0.000002407 16 1 -0.000000861 0.000002755 0.000000179 17 8 0.000016986 0.000004113 0.000040446 18 8 -0.000005793 -0.000011574 0.000009908 19 16 0.000004106 -0.000004808 -0.000033689 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080620 RMS 0.000022758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055158 RMS 0.000011022 Search for a local minimum. Step number 28 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 26 27 28 DE= -1.14D-07 DEPred=-8.88D-08 R= 1.28D+00 Trust test= 1.28D+00 RLast= 3.51D-03 DXMaxT set to 5.01D-01 ITU= 0 0 0 0 1 1 1 1 1 1 1 0 -1 1 0 -1 0 -1 1 1 ITU= 0 0 0 0 0 1 1 0 Eigenvalues --- 0.00243 0.00833 0.01037 0.01303 0.01637 Eigenvalues --- 0.01674 0.02159 0.02362 0.02577 0.03002 Eigenvalues --- 0.03552 0.04160 0.04186 0.04744 0.05346 Eigenvalues --- 0.06277 0.07115 0.08408 0.08495 0.08766 Eigenvalues --- 0.09607 0.10287 0.10684 0.10740 0.11257 Eigenvalues --- 0.14624 0.15430 0.16301 0.16862 0.17994 Eigenvalues --- 0.19475 0.24027 0.26345 0.26733 0.26888 Eigenvalues --- 0.27082 0.27370 0.27995 0.28137 0.28472 Eigenvalues --- 0.28815 0.31702 0.36492 0.37466 0.41683 Eigenvalues --- 0.50949 0.53729 0.58252 0.69505 0.75928 Eigenvalues --- 0.76942 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-2.20377727D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.23935 -0.10332 -0.35458 0.23147 -0.01292 Iteration 1 RMS(Cart)= 0.00024948 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80508 -0.00002 -0.00002 -0.00002 -0.00004 2.80504 R2 2.85319 0.00004 0.00004 0.00005 0.00009 2.85328 R3 2.52336 0.00000 -0.00001 0.00001 0.00000 2.52336 R4 2.88511 -0.00001 -0.00002 -0.00001 -0.00003 2.88508 R5 2.51961 0.00000 0.00001 0.00000 0.00001 2.51961 R6 2.08720 0.00001 0.00000 0.00001 0.00000 2.08720 R7 2.82095 0.00005 0.00007 0.00004 0.00011 2.82106 R8 3.55104 0.00001 0.00007 -0.00004 0.00003 3.55107 R9 2.86167 0.00006 0.00006 0.00009 0.00015 2.86182 R10 2.09456 0.00001 0.00001 0.00001 0.00002 2.09458 R11 2.72909 -0.00003 -0.00005 -0.00009 -0.00014 2.72896 R12 2.53731 -0.00004 -0.00002 -0.00003 -0.00005 2.53726 R13 2.03990 0.00000 0.00000 -0.00001 -0.00001 2.03989 R14 2.04666 0.00000 0.00000 0.00000 0.00000 2.04667 R15 2.04218 0.00000 0.00000 0.00001 0.00000 2.04219 R16 2.04071 0.00000 -0.00001 0.00000 -0.00001 2.04070 R17 2.04477 0.00000 0.00000 0.00000 -0.00001 2.04476 R18 2.04290 0.00000 -0.00001 0.00000 -0.00001 2.04289 R19 3.21665 -0.00001 -0.00009 0.00001 -0.00007 3.21658 R20 2.75129 -0.00002 -0.00003 0.00000 -0.00003 2.75126 A1 1.96094 0.00001 0.00006 0.00003 0.00008 1.96102 A2 2.18229 -0.00001 -0.00005 0.00001 -0.00003 2.18226 A3 2.13990 0.00000 -0.00001 -0.00004 -0.00005 2.13985 A4 1.96107 0.00000 0.00002 -0.00003 -0.00001 1.96106 A5 2.19185 0.00000 0.00007 -0.00004 0.00003 2.19188 A6 2.13026 0.00000 -0.00009 0.00007 -0.00002 2.13024 A7 1.97229 0.00001 0.00007 0.00010 0.00017 1.97247 A8 1.92264 -0.00001 -0.00006 -0.00002 -0.00008 1.92256 A9 1.81551 -0.00001 0.00000 -0.00004 -0.00004 1.81548 A10 1.98928 0.00000 0.00003 0.00000 0.00003 1.98931 A11 1.92103 0.00000 0.00000 -0.00008 -0.00008 1.92095 A12 1.82955 0.00000 -0.00006 0.00002 -0.00004 1.82951 A13 1.89822 0.00000 -0.00003 -0.00007 -0.00010 1.89812 A14 1.99539 0.00000 0.00011 -0.00010 0.00001 1.99539 A15 1.89114 0.00001 -0.00002 0.00014 0.00012 1.89126 A16 2.00222 0.00000 -0.00001 -0.00002 -0.00003 2.00220 A17 1.86396 -0.00001 -0.00007 0.00000 -0.00007 1.86389 A18 1.80324 0.00000 0.00000 0.00009 0.00009 1.80333 A19 2.00670 0.00000 0.00004 -0.00003 0.00001 2.00671 A20 2.07735 0.00000 0.00000 0.00002 0.00002 2.07738 A21 2.19881 -0.00001 -0.00004 0.00002 -0.00003 2.19879 A22 2.02634 0.00000 0.00002 0.00002 0.00003 2.02638 A23 2.07126 0.00001 0.00000 -0.00001 0.00000 2.07126 A24 2.18557 0.00000 -0.00002 -0.00001 -0.00003 2.18553 A25 2.15409 0.00000 0.00000 -0.00001 0.00000 2.15408 A26 2.15739 0.00000 -0.00001 0.00000 -0.00001 2.15738 A27 1.97158 0.00000 0.00001 0.00001 0.00001 1.97159 A28 2.15355 0.00000 0.00000 0.00001 0.00000 2.15355 A29 2.15653 0.00000 0.00000 0.00000 0.00000 2.15653 A30 1.97305 0.00000 0.00001 -0.00001 0.00000 1.97305 A31 2.03434 0.00002 0.00010 0.00002 0.00012 2.03446 A32 1.69173 -0.00001 -0.00001 -0.00001 -0.00002 1.69171 A33 1.86861 0.00001 -0.00002 0.00004 0.00002 1.86864 A34 1.94237 0.00000 0.00004 0.00000 0.00004 1.94241 D1 0.00183 0.00000 -0.00001 0.00036 0.00034 0.00218 D2 3.13995 0.00000 0.00003 0.00043 0.00046 3.14041 D3 -3.12834 0.00000 -0.00030 0.00053 0.00023 -3.12811 D4 0.00977 0.00000 -0.00025 0.00060 0.00035 0.01012 D5 3.12054 0.00000 0.00003 -0.00015 -0.00011 3.12043 D6 0.87312 0.00000 -0.00002 -0.00021 -0.00023 0.87290 D7 -1.07950 0.00001 0.00007 -0.00021 -0.00013 -1.07964 D8 -0.03215 0.00001 0.00031 -0.00031 0.00000 -0.03215 D9 -2.27956 0.00000 0.00025 -0.00037 -0.00012 -2.27968 D10 2.05100 0.00001 0.00035 -0.00037 -0.00002 2.05097 D11 0.00917 0.00000 0.00007 -0.00007 0.00000 0.00917 D12 3.13182 0.00000 -0.00002 -0.00004 -0.00006 3.13176 D13 -3.11989 0.00000 -0.00024 0.00011 -0.00012 -3.12001 D14 0.00276 0.00000 -0.00033 0.00015 -0.00019 0.00257 D15 -0.87956 0.00000 0.00004 -0.00031 -0.00027 -0.87983 D16 3.14065 0.00000 -0.00002 -0.00013 -0.00014 3.14050 D17 1.14044 -0.00001 -0.00007 -0.00027 -0.00034 1.14010 D18 2.26537 0.00000 0.00000 -0.00038 -0.00038 2.26499 D19 0.00239 0.00000 -0.00006 -0.00020 -0.00026 0.00214 D20 -1.99782 -0.00001 -0.00011 -0.00035 -0.00045 -1.99827 D21 -0.00175 0.00000 0.00000 0.00003 0.00004 -0.00171 D22 -3.13001 0.00000 -0.00001 0.00002 0.00001 -3.13000 D23 3.13605 0.00000 0.00005 0.00012 0.00016 3.13621 D24 0.00779 0.00000 0.00004 0.00010 0.00014 0.00793 D25 -0.88547 0.00001 0.00004 -0.00005 -0.00001 -0.88548 D26 2.24978 0.00001 0.00008 -0.00002 0.00006 2.24984 D27 -3.12360 -0.00001 -0.00004 -0.00017 -0.00021 -3.12381 D28 0.01165 0.00000 0.00000 -0.00014 -0.00014 0.01151 D29 1.05805 -0.00001 -0.00002 -0.00009 -0.00011 1.05795 D30 -2.08989 -0.00001 0.00002 -0.00006 -0.00004 -2.08992 D31 1.08110 -0.00001 -0.00010 -0.00003 -0.00014 1.08097 D32 -0.92302 -0.00001 -0.00014 -0.00004 -0.00018 -0.92320 D33 -3.08437 0.00000 -0.00002 0.00003 0.00001 -3.08437 D34 1.19468 0.00000 -0.00006 0.00002 -0.00003 1.19465 D35 -0.93811 0.00000 -0.00001 -0.00001 -0.00002 -0.93813 D36 -2.94224 0.00000 -0.00005 -0.00001 -0.00006 -2.94230 D37 0.92813 0.00000 -0.00003 0.00005 0.00002 0.92815 D38 -2.23907 0.00001 0.00001 0.00018 0.00019 -2.23888 D39 -3.09585 0.00000 0.00009 -0.00018 -0.00009 -3.09594 D40 0.02013 0.00000 0.00013 -0.00005 0.00008 0.02021 D41 -1.10933 0.00000 0.00005 -0.00008 -0.00003 -1.10936 D42 2.00666 0.00000 0.00008 0.00006 0.00014 2.00679 D43 -0.99938 0.00000 0.00002 0.00001 0.00002 -0.99935 D44 1.04278 0.00000 -0.00006 -0.00001 -0.00007 1.04270 D45 -3.12237 0.00000 -0.00010 0.00001 -0.00009 -3.12246 D46 -0.03637 0.00000 0.00001 0.00012 0.00013 -0.03623 D47 3.11204 0.00000 -0.00003 0.00009 0.00006 3.11210 D48 3.13290 0.00000 -0.00003 -0.00002 -0.00005 3.13285 D49 -0.00188 0.00000 -0.00007 -0.00005 -0.00012 -0.00200 D50 -0.06214 -0.00001 0.00003 0.00004 0.00007 -0.06207 D51 1.88186 0.00000 0.00002 0.00008 0.00010 1.88196 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001093 0.001800 YES RMS Displacement 0.000249 0.001200 YES Predicted change in Energy=-2.470489D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4844 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5098 -DE/DX = 0.0 ! ! R3 R(1,11) 1.3353 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5267 -DE/DX = 0.0 ! ! R5 R(2,14) 1.3333 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1045 -DE/DX = 0.0 ! ! R7 R(4,7) 1.4928 -DE/DX = 0.0 ! ! R8 R(4,19) 1.8791 -DE/DX = 0.0 ! ! R9 R(5,6) 1.5143 -DE/DX = 0.0001 ! ! R10 R(5,8) 1.1084 -DE/DX = 0.0 ! ! R11 R(5,17) 1.4442 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3427 -DE/DX = 0.0 ! ! R13 R(6,9) 1.0795 -DE/DX = 0.0 ! ! R14 R(7,10) 1.083 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0807 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0799 -DE/DX = 0.0 ! ! R17 R(14,15) 1.082 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0811 -DE/DX = 0.0 ! ! R19 R(17,19) 1.7022 -DE/DX = 0.0 ! ! R20 R(18,19) 1.4559 -DE/DX = 0.0 ! ! A1 A(2,1,4) 112.3535 -DE/DX = 0.0 ! ! A2 A(2,1,11) 125.0362 -DE/DX = 0.0 ! ! A3 A(4,1,11) 122.607 -DE/DX = 0.0 ! ! A4 A(1,2,5) 112.3612 -DE/DX = 0.0 ! ! A5 A(1,2,14) 125.5838 -DE/DX = 0.0 ! ! A6 A(5,2,14) 122.0547 -DE/DX = 0.0 ! ! A7 A(1,4,3) 113.0041 -DE/DX = 0.0 ! ! A8 A(1,4,7) 110.1592 -DE/DX = 0.0 ! ! A9 A(1,4,19) 104.0213 -DE/DX = 0.0 ! ! A10 A(3,4,7) 113.9774 -DE/DX = 0.0 ! ! A11 A(3,4,19) 110.0667 -DE/DX = 0.0 ! ! A12 A(7,4,19) 104.8253 -DE/DX = 0.0 ! ! A13 A(2,5,6) 108.7601 -DE/DX = 0.0 ! ! A14 A(2,5,8) 114.3273 -DE/DX = 0.0 ! ! A15 A(2,5,17) 108.3542 -DE/DX = 0.0 ! ! A16 A(6,5,8) 114.719 -DE/DX = 0.0 ! ! A17 A(6,5,17) 106.7972 -DE/DX = 0.0 ! ! A18 A(8,5,17) 103.318 -DE/DX = 0.0 ! ! A19 A(5,6,7) 114.9753 -DE/DX = 0.0 ! ! A20 A(5,6,9) 119.0237 -DE/DX = 0.0 ! ! A21 A(7,6,9) 125.9827 -DE/DX = 0.0 ! ! A22 A(4,7,6) 116.1008 -DE/DX = 0.0 ! ! A23 A(4,7,10) 118.6742 -DE/DX = 0.0 ! ! A24 A(6,7,10) 125.2238 -DE/DX = 0.0 ! ! A25 A(1,11,12) 123.4201 -DE/DX = 0.0 ! ! A26 A(1,11,13) 123.6091 -DE/DX = 0.0 ! ! A27 A(12,11,13) 112.963 -DE/DX = 0.0 ! ! A28 A(2,14,15) 123.389 -DE/DX = 0.0 ! ! A29 A(2,14,16) 123.5599 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.0472 -DE/DX = 0.0 ! ! A31 A(5,17,19) 116.5592 -DE/DX = 0.0 ! ! A32 A(4,19,17) 96.929 -DE/DX = 0.0 ! ! A33 A(4,19,18) 107.0637 -DE/DX = 0.0 ! ! A34 A(17,19,18) 111.2894 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) 0.1051 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 179.9057 -DE/DX = 0.0 ! ! D3 D(11,1,2,5) -179.2409 -DE/DX = 0.0 ! ! D4 D(11,1,2,14) 0.5597 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 178.7937 -DE/DX = 0.0 ! ! D6 D(2,1,4,7) 50.0263 -DE/DX = 0.0 ! ! D7 D(2,1,4,19) -61.8509 -DE/DX = 0.0 ! ! D8 D(11,1,4,3) -1.842 -DE/DX = 0.0 ! ! D9 D(11,1,4,7) -130.6093 -DE/DX = 0.0 ! ! D10 D(11,1,4,19) 117.5134 -DE/DX = 0.0 ! ! D11 D(2,1,11,12) 0.5254 -DE/DX = 0.0 ! ! D12 D(2,1,11,13) 179.4401 -DE/DX = 0.0 ! ! D13 D(4,1,11,12) -178.7566 -DE/DX = 0.0 ! ! D14 D(4,1,11,13) 0.1581 -DE/DX = 0.0 ! ! D15 D(1,2,5,6) -50.3949 -DE/DX = 0.0 ! ! D16 D(1,2,5,8) 179.946 -DE/DX = 0.0 ! ! D17 D(1,2,5,17) 65.3422 -DE/DX = 0.0 ! ! D18 D(14,2,5,6) 129.7963 -DE/DX = 0.0 ! ! D19 D(14,2,5,8) 0.1372 -DE/DX = 0.0 ! ! D20 D(14,2,5,17) -114.4665 -DE/DX = 0.0 ! ! D21 D(1,2,14,15) -0.1 -DE/DX = 0.0 ! ! D22 D(1,2,14,16) -179.3364 -DE/DX = 0.0 ! ! D23 D(5,2,14,15) 179.6825 -DE/DX = 0.0 ! ! D24 D(5,2,14,16) 0.4461 -DE/DX = 0.0 ! ! D25 D(1,4,7,6) -50.7334 -DE/DX = 0.0 ! ! D26 D(1,4,7,10) 128.9029 -DE/DX = 0.0 ! ! D27 D(3,4,7,6) -178.969 -DE/DX = 0.0 ! ! D28 D(3,4,7,10) 0.6674 -DE/DX = 0.0 ! ! D29 D(19,4,7,6) 60.6219 -DE/DX = 0.0 ! ! D30 D(19,4,7,10) -119.7417 -DE/DX = 0.0 ! ! D31 D(1,4,19,17) 61.9427 -DE/DX = 0.0 ! ! D32 D(1,4,19,18) -52.8853 -DE/DX = 0.0 ! ! D33 D(3,4,19,17) -176.7217 -DE/DX = 0.0 ! ! D34 D(3,4,19,18) 68.4504 -DE/DX = 0.0 ! ! D35 D(7,4,19,17) -53.75 -DE/DX = 0.0 ! ! D36 D(7,4,19,18) -168.5779 -DE/DX = 0.0 ! ! D37 D(2,5,6,7) 53.178 -DE/DX = 0.0 ! ! D38 D(2,5,6,9) -128.2893 -DE/DX = 0.0 ! ! D39 D(8,5,6,7) -177.3793 -DE/DX = 0.0 ! ! D40 D(8,5,6,9) 1.1534 -DE/DX = 0.0 ! ! D41 D(17,5,6,7) -63.5598 -DE/DX = 0.0 ! ! D42 D(17,5,6,9) 114.9729 -DE/DX = 0.0 ! ! D43 D(2,5,17,19) -57.26 -DE/DX = 0.0 ! ! D44 D(6,5,17,19) 59.7467 -DE/DX = 0.0 ! ! D45 D(8,5,17,19) -178.8986 -DE/DX = 0.0 ! ! D46 D(5,6,7,4) -2.0837 -DE/DX = 0.0 ! ! D47 D(5,6,7,10) 178.3068 -DE/DX = 0.0 ! ! D48 D(9,6,7,4) 179.5019 -DE/DX = 0.0 ! ! D49 D(9,6,7,10) -0.1076 -DE/DX = 0.0 ! ! D50 D(5,17,19,4) -3.5602 -DE/DX = 0.0 ! ! D51 D(5,17,19,18) 107.8227 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.868181 1.409876 0.057006 2 6 0 1.326917 0.155127 -0.589957 3 1 0 -0.896567 2.230997 1.064163 4 6 0 -0.551293 1.309987 0.561729 5 6 0 0.249712 -0.926788 -0.588113 6 6 0 -0.294511 -1.069789 0.817793 7 6 0 -0.720590 0.072799 1.379717 8 1 0 0.557884 -1.878758 -1.064889 9 1 0 -0.332476 -2.050401 1.267471 10 1 0 -1.162635 0.157559 2.364808 11 6 0 1.599469 2.520234 0.180908 12 1 0 2.609345 2.612590 -0.192570 13 1 0 1.239008 3.424265 0.648854 14 6 0 2.530552 -0.045618 -1.127269 15 1 0 3.307807 0.706964 -1.144948 16 1 0 2.826986 -0.971381 -1.600315 17 8 0 -0.845640 -0.479339 -1.416141 18 8 0 -1.220689 2.050765 -1.940188 19 16 0 -1.565702 1.003000 -0.989999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484384 0.000000 3 H 2.191561 3.462547 0.000000 4 C 1.509843 2.487520 1.104497 0.000000 5 C 2.501735 1.526733 3.743739 2.639490 0.000000 6 C 2.842426 2.472086 3.364277 2.407248 1.514331 7 C 2.462018 2.842302 2.188232 1.492783 2.411020 8 H 3.488559 2.225682 4.851637 3.747566 1.108392 9 H 3.857501 3.326857 4.323182 3.440663 2.246028 10 H 3.319406 3.863744 2.462034 2.225516 3.448228 11 C 1.335302 2.502449 2.663456 2.497098 3.780899 12 H 2.130836 2.800297 3.743850 3.500767 4.272179 13 H 2.132032 3.497091 2.481340 2.771811 4.630384 14 C 2.506880 1.333319 4.661598 3.766716 2.503873 15 H 2.809014 2.129898 4.987947 4.262515 3.511574 16 H 3.500574 2.130739 5.587443 4.614308 2.769274 17 O 2.945586 2.409384 3.674292 2.683337 1.444174 18 O 2.960219 3.450632 3.027154 2.693776 3.585527 19 S 2.680588 3.040752 2.485016 1.879130 2.679799 6 7 8 9 10 6 C 0.000000 7 C 1.342688 0.000000 8 H 2.219347 3.379226 0.000000 9 H 1.079468 2.161298 2.502420 0.000000 10 H 2.157146 1.083048 4.343915 2.601615 0.000000 11 C 4.108656 3.579073 4.689141 5.079738 4.240386 12 H 4.797200 4.473376 5.014144 5.703465 5.176407 13 H 4.751499 3.950507 5.614526 5.729242 4.402698 14 C 3.579549 4.107180 2.693643 4.236846 5.086798 15 H 4.470559 4.796257 3.775506 5.164735 5.710086 16 H 3.949769 4.749337 2.501767 4.401214 5.737054 17 O 2.375465 2.852598 2.012867 3.151721 3.847298 18 O 4.266394 3.896693 4.401207 5.281814 4.703252 19 S 3.029933 2.682358 3.580469 3.992527 3.483097 11 12 13 14 15 11 C 0.000000 12 H 1.080678 0.000000 13 H 1.079897 1.801287 0.000000 14 C 3.026854 2.818855 4.106433 0.000000 15 H 2.822103 2.241937 3.857640 1.082044 0.000000 16 H 4.107424 3.856678 5.186728 1.081056 1.804270 17 O 4.186474 4.795213 4.883450 3.416173 4.328047 18 O 3.559879 4.247231 3.826192 4.373496 4.790144 19 S 3.700181 4.545074 4.051514 4.230572 4.884951 16 17 18 19 16 H 0.000000 17 O 3.710015 0.000000 18 O 5.062860 2.610883 0.000000 19 S 4.854521 1.702179 1.455920 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 0.852386 -0.821689 -0.543241 2 6 0 1.375903 0.189674 0.408847 3 1 0 -0.847010 -1.137024 -1.890668 4 6 0 -0.458166 -0.401547 -1.164177 5 6 0 0.459106 1.404674 0.527888 6 6 0 0.138545 1.911018 -0.862816 7 6 0 -0.350149 0.985890 -1.704318 8 1 0 0.819107 2.181055 1.232277 9 1 0 0.291048 2.955687 -1.087896 10 1 0 -0.658392 1.171320 -2.725882 11 6 0 1.443336 -1.984794 -0.827841 12 1 0 2.370956 -2.307186 -0.376789 13 1 0 1.036999 -2.708418 -1.518808 14 6 0 2.509071 0.087429 1.103983 15 1 0 3.171961 -0.765399 1.040097 16 1 0 2.854663 0.841054 1.797739 17 8 0 -0.789330 0.976631 1.114254 18 8 0 -1.558874 -1.516739 1.026990 19 16 0 -1.629618 -0.258384 0.298127 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3570870 1.1201927 0.9692831 ********************************************************************** 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 -- -1.17309 -1.11266 -1.03890 -1.01204 -0.98348 Alpha occ. eigenvalues -- -0.90311 -0.86572 -0.79888 -0.78178 -0.71130 Alpha occ. eigenvalues -- -0.64587 -0.63743 -0.61303 -0.59769 -0.55691 Alpha occ. eigenvalues -- -0.54779 -0.52785 -0.51911 -0.50480 -0.49428 Alpha occ. eigenvalues -- -0.47267 -0.46710 -0.45289 -0.43334 -0.40921 Alpha occ. eigenvalues -- -0.39724 -0.38788 -0.36010 -0.32186 Alpha virt. eigenvalues -- -0.00886 -0.00173 0.01788 0.03446 0.04162 Alpha virt. eigenvalues -- 0.06333 0.11376 0.11653 0.12698 0.13548 Alpha virt. eigenvalues -- 0.13604 0.14834 0.18332 0.18881 0.20156 Alpha virt. eigenvalues -- 0.20266 0.20384 0.20427 0.20695 0.20980 Alpha virt. eigenvalues -- 0.21184 0.21348 0.22116 0.22384 0.22817 Alpha virt. eigenvalues -- 0.23224 0.23516 0.26765 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17309 -1.11266 -1.03890 -1.01204 -0.98348 1 1 C 1S 0.20704 -0.17606 -0.39836 -0.10756 0.30618 2 1PX -0.06401 -0.00078 -0.04197 -0.13482 -0.01794 3 1PY 0.05381 -0.06568 0.04453 0.02521 -0.15534 4 1PZ 0.01204 -0.01198 0.01101 -0.10158 -0.08501 5 2 C 1S 0.17640 -0.24554 -0.24590 -0.37360 -0.20964 6 1PX -0.07433 0.05254 -0.06641 -0.10893 -0.06540 7 1PY 0.00750 -0.03893 0.10350 0.02037 -0.14305 8 1PZ -0.03173 0.02204 0.04880 -0.09210 -0.09312 9 3 H 1S 0.08804 -0.03200 -0.09533 0.10509 0.10476 10 4 C 1S 0.28094 -0.14226 -0.20778 0.26615 0.19887 11 1PX 0.00428 -0.07515 -0.09091 -0.02403 0.04851 12 1PY 0.04012 -0.08374 0.03693 0.11082 -0.09282 13 1PZ 0.09240 0.01366 0.00236 -0.05635 0.02587 14 5 C 1S 0.22342 -0.33402 0.13910 -0.14191 -0.26724 15 1PX -0.06390 0.04642 -0.18643 -0.03329 -0.13116 16 1PY -0.07648 0.04937 0.00380 0.08532 -0.04357 17 1PZ -0.03637 0.04562 0.08127 -0.13518 0.07866 18 6 C 1S 0.17486 -0.27808 0.00493 0.27665 -0.30050 19 1PX -0.01775 0.01206 -0.01512 -0.06691 -0.02351 20 1PY -0.08761 0.09799 0.02361 -0.08489 0.02182 21 1PZ 0.02625 -0.03714 0.06069 -0.12404 -0.02408 22 7 C 1S 0.19204 -0.24202 -0.09645 0.42523 -0.11818 23 1PX 0.01445 -0.03867 -0.01888 0.01313 -0.04365 24 1PY -0.03311 -0.01108 0.05251 0.00768 -0.12821 25 1PZ 0.08725 -0.08993 -0.00062 0.06070 -0.04413 26 8 H 1S 0.05776 -0.11219 0.05490 -0.08317 -0.13199 27 9 H 1S 0.04186 -0.08237 0.00586 0.09548 -0.12749 28 10 H 1S 0.04961 -0.06936 -0.03829 0.16651 -0.03880 29 11 C 1S 0.06490 -0.06307 -0.30875 -0.12957 0.34999 30 1PX -0.02936 0.01296 0.04958 -0.01610 -0.06921 31 1PY 0.04176 -0.04181 -0.11164 -0.04107 0.07956 32 1PZ 0.00970 -0.00961 -0.02887 -0.04085 0.00374 33 12 H 1S 0.01769 -0.02296 -0.11712 -0.07412 0.11958 34 13 H 1S 0.02277 -0.01771 -0.11015 -0.03093 0.14821 35 14 C 1S 0.04776 -0.10517 -0.19743 -0.38446 -0.23521 36 1PX -0.03651 0.05629 0.05594 0.10651 0.06223 37 1PY 0.00325 -0.01251 0.02151 -0.00547 -0.05225 38 1PZ -0.01945 0.03233 0.05838 0.06061 0.01994 39 15 H 1S 0.01418 -0.03211 -0.08919 -0.14880 -0.06592 40 16 H 1S 0.01493 -0.03800 -0.05851 -0.14599 -0.11135 41 17 O 1S 0.30072 -0.21541 0.60744 -0.25998 0.34556 42 1PX 0.03883 -0.12732 0.06891 -0.07622 -0.07505 43 1PY -0.09012 -0.06132 -0.01323 0.00360 -0.07363 44 1PZ -0.11816 0.08202 -0.09940 0.00181 -0.02980 45 18 O 1S 0.39625 0.50357 -0.06002 -0.05319 -0.24214 46 1PX 0.01742 -0.01575 0.00395 0.00009 0.02213 47 1PY 0.20281 0.19117 0.00582 -0.01456 -0.03561 48 1PZ -0.11906 -0.11184 0.02588 -0.01018 0.02477 49 19 S 1S 0.52363 0.27531 0.06831 0.03640 0.07436 50 1PX 0.16430 -0.03663 0.04438 0.00557 0.08416 51 1PY -0.11617 -0.25320 0.13543 -0.00443 0.14260 52 1PZ 0.07545 0.14138 0.08503 -0.10358 -0.03360 53 1D 0 -0.00733 -0.00599 -0.00680 0.00883 0.00350 54 1D+1 -0.00532 0.00459 0.01421 -0.01370 0.00086 55 1D-1 -0.03229 -0.04493 0.01442 -0.00071 0.03590 56 1D+2 -0.03508 -0.04620 -0.00453 0.00586 0.01431 57 1D-2 0.01161 -0.00747 0.01862 -0.00312 0.01025 6 7 8 9 10 O O O O O Eigenvalues -- -0.90311 -0.86572 -0.79888 -0.78178 -0.71130 1 1 C 1S 0.13922 -0.08712 0.10095 -0.23440 0.21435 2 1PX 0.10255 0.17594 0.08181 -0.05807 -0.15824 3 1PY -0.16708 -0.16051 0.08137 -0.21384 0.01241 4 1PZ -0.03952 -0.00589 0.14273 -0.11815 -0.08641 5 2 C 1S -0.13217 -0.09593 0.13877 -0.23081 -0.18990 6 1PX -0.15595 0.21682 -0.08133 0.10663 0.08211 7 1PY 0.04150 -0.10673 -0.06984 0.15819 -0.15108 8 1PZ -0.09475 0.06615 -0.12676 0.15704 -0.06385 9 3 H 1S -0.10484 -0.11193 -0.21334 0.12165 0.08075 10 4 C 1S -0.25429 -0.25338 -0.25974 0.11408 0.14316 11 1PX 0.09736 -0.02559 0.00981 -0.20740 0.15387 12 1PY -0.07349 0.09299 0.00729 -0.09515 -0.20623 13 1PZ 0.00911 -0.07611 0.23586 0.02907 0.08226 14 5 C 1S 0.29071 -0.27967 -0.07804 0.18774 -0.12152 15 1PX -0.05514 -0.08622 0.09382 0.02379 -0.15178 16 1PY 0.10889 0.05113 -0.03996 0.19325 0.17695 17 1PZ -0.03286 -0.04362 -0.22751 -0.01284 -0.11048 18 6 C 1S 0.24500 0.25726 0.20446 0.09791 0.25372 19 1PX 0.04531 -0.09336 0.03757 0.03836 0.04296 20 1PY 0.05205 0.00874 0.04221 0.10097 0.18153 21 1PZ 0.10937 -0.22487 0.01645 0.16444 0.06084 22 7 C 1S -0.12163 0.29847 -0.19103 -0.15805 -0.23639 23 1PX 0.06769 0.02311 0.07381 -0.05043 0.09733 24 1PY 0.14751 0.21898 0.18208 -0.02670 0.05529 25 1PZ 0.03706 -0.03170 0.12967 0.05552 0.15006 26 8 H 1S 0.14408 -0.12940 -0.11487 0.16651 -0.05008 27 9 H 1S 0.13055 0.14163 0.11745 0.08656 0.22415 28 10 H 1S -0.07001 0.17007 -0.15522 -0.09665 -0.21091 29 11 C 1S 0.35759 0.25575 -0.04401 0.23129 -0.22786 30 1PX -0.01893 0.05855 0.02286 0.01666 -0.15216 31 1PY 0.02914 -0.02645 0.05054 -0.15033 0.18552 32 1PZ 0.00137 0.01491 0.05665 -0.06251 0.01143 33 12 H 1S 0.14681 0.15812 -0.00965 0.13270 -0.20946 34 13 H 1S 0.15744 0.11016 -0.06684 0.18572 -0.15581 35 14 C 1S -0.34281 0.26854 -0.15545 0.18069 0.19703 36 1PX 0.02576 0.05546 -0.06119 0.11013 0.19197 37 1PY -0.00345 -0.04797 -0.02968 0.05132 -0.06718 38 1PZ 0.01156 0.00381 -0.06920 0.10101 0.07666 39 15 H 1S -0.14250 0.16715 -0.07947 0.10327 0.18458 40 16 H 1S -0.14970 0.11612 -0.12177 0.16334 0.13558 41 17 O 1S -0.03112 0.24657 -0.15895 -0.17745 0.10969 42 1PX 0.16311 -0.16529 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1.10700 31 1PY 1.04194 32 1PZ 1.09082 33 12 H 1S 0.83723 34 13 H 1S 0.83919 35 14 C 1S 1.12114 36 1PX 1.03338 37 1PY 1.12301 38 1PZ 1.03422 39 15 H 1S 0.83930 40 16 H 1S 0.84308 41 17 O 1S 1.88043 42 1PX 1.42553 43 1PY 1.61731 44 1PZ 1.64913 45 18 O 1S 1.88302 46 1PX 1.73944 47 1PY 1.41153 48 1PZ 1.61875 49 19 S 1S 1.85371 50 1PX 1.03386 51 1PY 0.76797 52 1PZ 0.80304 53 1D 0 0.06489 54 1D+1 0.05170 55 1D-1 0.06996 56 1D+2 0.08314 57 1D-2 0.09427 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.912255 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.047152 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.821069 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.414688 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.843451 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.250184 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.095636 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.851079 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.835798 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850330 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.360134 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837228 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.839186 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.311744 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839295 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.843083 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.572401 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.652738 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 H 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 O 0.000000 19 S 4.822550 Mulliken charges: 1 1 C 0.087745 2 C -0.047152 3 H 0.178931 4 C -0.414688 5 C 0.156549 6 C -0.250184 7 C -0.095636 8 H 0.148921 9 H 0.164202 10 H 0.149670 11 C -0.360134 12 H 0.162772 13 H 0.160814 14 C -0.311744 15 H 0.160705 16 H 0.156917 17 O -0.572401 18 O -0.652738 19 S 1.177450 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.087745 2 C -0.047152 4 C -0.235757 5 C 0.305469 6 C -0.085982 7 C 0.054035 11 C -0.036547 14 C 0.005878 17 O -0.572401 18 O -0.652738 19 S 1.177450 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7548 Y= 1.5142 Z= -3.5027 Tot= 3.8899 N-N= 3.528281629378D+02 E-N=-6.337283952663D+02 KE=-3.453667547775D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173092 -0.998865 2 O -1.112657 -0.981481 3 O -1.038902 -0.956322 4 O -1.012040 -1.000996 5 O -0.983476 -0.945998 6 O -0.903109 -0.878612 7 O -0.865719 -0.847366 8 O -0.798880 -0.728204 9 O -0.781782 -0.749534 10 O -0.711305 -0.715797 11 O -0.645869 -0.621770 12 O -0.637433 -0.550972 13 O -0.613028 -0.595401 14 O -0.597689 -0.544838 15 O -0.556906 -0.514849 16 O -0.547792 -0.455859 17 O -0.527847 -0.491487 18 O -0.519109 -0.510233 19 O -0.504801 -0.471589 20 O -0.494279 -0.421074 21 O -0.472668 -0.400642 22 O -0.467096 -0.398275 23 O -0.452891 -0.421639 24 O -0.433336 -0.421708 25 O -0.409209 -0.345632 26 O -0.397235 -0.289681 27 O -0.387877 -0.366411 28 O -0.360102 -0.364157 29 O -0.321860 -0.278946 30 V -0.008855 -0.212812 31 V -0.001726 -0.250466 32 V 0.017884 -0.189973 33 V 0.034455 -0.194866 34 V 0.041620 -0.142608 35 V 0.063329 -0.236794 36 V 0.113761 -0.216517 37 V 0.116529 -0.147305 38 V 0.126979 -0.229988 39 V 0.135478 -0.201798 40 V 0.136037 -0.215806 41 V 0.148338 -0.241081 42 V 0.183321 -0.237991 43 V 0.188810 -0.256909 44 V 0.201555 -0.213102 45 V 0.202662 -0.185785 46 V 0.203841 -0.172844 47 V 0.204271 -0.195087 48 V 0.206947 -0.169221 49 V 0.209798 -0.164255 50 V 0.211836 -0.215052 51 V 0.213485 -0.223945 52 V 0.221163 -0.246243 53 V 0.223842 -0.241944 54 V 0.228167 -0.129183 55 V 0.232244 -0.122726 56 V 0.235158 -0.246448 57 V 0.267648 -0.036080 Total kinetic energy from orbitals=-3.453667547775D+01 1|1| IMPERIAL COLLEGE-CHWS-272|FOpt|RPM6|ZDO|C8H8O2S1|VL915|21-Feb-201 8|0||# opt=calcfc freq pm6 geom=connectivity integral=grid=ultrafine p op=full gfprint||Title Card Required||0,1|C,0.8681806435,1.4098756353, 0.0570059774|C,1.3269174706,0.1551266642,-0.5899573804|H,-0.8965668378 ,2.2309968682,1.0641633135|C,-0.5512925893,1.3099869966,0.5617286123|C ,0.2497123453,-0.9267879274,-0.5881132927|C,-0.2945108574,-1.069789246 3,0.8177926439|C,-0.7205901165,0.0727987853,1.3797169437|H,0.557884282 6,-1.8787580316,-1.0648894186|H,-0.3324764575,-2.0504010653,1.26747055 9|H,-1.1626350842,0.1575593724,2.3648077361|C,1.5994694162,2.520234356 5,0.1809078119|H,2.6093451908,2.6125896358,-0.1925701194|H,1.239007714 6,3.4242646774,0.6488544129|C,2.5305520359,-0.0456183823,-1.1272693176 |H,3.3078074605,0.7069637168,-1.1449478779|H,2.8269861369,-0.971381327 2,-1.6003150935|O,-0.8456403282,-0.4793385982,-1.4161412154|O,-1.22068 85136,2.0507650189,-1.9401875466|S,-1.5657022525,1.0029995607,-0.98999 93784||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0323589|RMSD=4.453e-00 9|RMSF=2.276e-005|Dipole=0.0494144,-0.312402,1.4973621|PG=C01 [X(C8H8O 2S1)]||@ GOD DOES NOT PLAY WITH DICE. -- A. EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 50.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 21 17:56:17 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\exo\product\minimum 1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.8681806435,1.4098756353,0.0570059774 C,0,1.3269174706,0.1551266642,-0.5899573804 H,0,-0.8965668378,2.2309968682,1.0641633135 C,0,-0.5512925893,1.3099869966,0.5617286123 C,0,0.2497123453,-0.9267879274,-0.5881132927 C,0,-0.2945108574,-1.0697892463,0.8177926439 C,0,-0.7205901165,0.0727987853,1.3797169437 H,0,0.5578842826,-1.8787580316,-1.0648894186 H,0,-0.3324764575,-2.0504010653,1.267470559 H,0,-1.1626350842,0.1575593724,2.3648077361 C,0,1.5994694162,2.5202343565,0.1809078119 H,0,2.6093451908,2.6125896358,-0.1925701194 H,0,1.2390077146,3.4242646774,0.6488544129 C,0,2.5305520359,-0.0456183823,-1.1272693176 H,0,3.3078074605,0.7069637168,-1.1449478779 H,0,2.8269861369,-0.9713813272,-1.6003150935 O,0,-0.8456403282,-0.4793385982,-1.4161412154 O,0,-1.2206885136,2.0507650189,-1.9401875466 S,0,-1.5657022525,1.0029995607,-0.9899993784 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4844 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5098 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.3353 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5267 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.3333 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.1045 calculate D2E/DX2 analytically ! ! R7 R(4,7) 1.4928 calculate D2E/DX2 analytically ! ! R8 R(4,19) 1.8791 calculate D2E/DX2 analytically ! ! R9 R(5,6) 1.5143 calculate D2E/DX2 analytically ! ! R10 R(5,8) 1.1084 calculate D2E/DX2 analytically ! ! R11 R(5,17) 1.4442 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.3427 calculate D2E/DX2 analytically ! ! R13 R(6,9) 1.0795 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.083 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0807 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0799 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.082 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0811 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.7022 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.4559 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 112.3535 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 125.0362 calculate D2E/DX2 analytically ! ! A3 A(4,1,11) 122.607 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 112.3612 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 125.5838 calculate D2E/DX2 analytically ! ! A6 A(5,2,14) 122.0547 calculate D2E/DX2 analytically ! ! A7 A(1,4,3) 113.0041 calculate D2E/DX2 analytically ! ! A8 A(1,4,7) 110.1592 calculate D2E/DX2 analytically ! ! A9 A(1,4,19) 104.0213 calculate D2E/DX2 analytically ! ! A10 A(3,4,7) 113.9774 calculate D2E/DX2 analytically ! ! A11 A(3,4,19) 110.0667 calculate D2E/DX2 analytically ! ! A12 A(7,4,19) 104.8253 calculate D2E/DX2 analytically ! ! A13 A(2,5,6) 108.7601 calculate D2E/DX2 analytically ! ! A14 A(2,5,8) 114.3273 calculate D2E/DX2 analytically ! ! A15 A(2,5,17) 108.3542 calculate D2E/DX2 analytically ! ! A16 A(6,5,8) 114.719 calculate D2E/DX2 analytically ! ! A17 A(6,5,17) 106.7972 calculate D2E/DX2 analytically ! ! A18 A(8,5,17) 103.318 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 114.9753 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 119.0237 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 125.9827 calculate D2E/DX2 analytically ! ! A22 A(4,7,6) 116.1008 calculate D2E/DX2 analytically ! ! A23 A(4,7,10) 118.6742 calculate D2E/DX2 analytically ! ! A24 A(6,7,10) 125.2238 calculate D2E/DX2 analytically ! ! A25 A(1,11,12) 123.4201 calculate D2E/DX2 analytically ! ! A26 A(1,11,13) 123.6091 calculate D2E/DX2 analytically ! ! A27 A(12,11,13) 112.963 calculate D2E/DX2 analytically ! ! A28 A(2,14,15) 123.389 calculate D2E/DX2 analytically ! ! A29 A(2,14,16) 123.5599 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.0472 calculate D2E/DX2 analytically ! ! A31 A(5,17,19) 116.5592 calculate D2E/DX2 analytically ! ! A32 A(4,19,17) 96.929 calculate D2E/DX2 analytically ! ! A33 A(4,19,18) 107.0637 calculate D2E/DX2 analytically ! ! A34 A(17,19,18) 111.2894 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) 0.1051 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 179.9057 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,5) -179.2409 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,14) 0.5597 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) 178.7937 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,7) 50.0263 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,19) -61.8509 calculate D2E/DX2 analytically ! ! D8 D(11,1,4,3) -1.842 calculate D2E/DX2 analytically ! ! D9 D(11,1,4,7) -130.6093 calculate D2E/DX2 analytically ! ! D10 D(11,1,4,19) 117.5134 calculate D2E/DX2 analytically ! ! D11 D(2,1,11,12) 0.5254 calculate D2E/DX2 analytically ! ! D12 D(2,1,11,13) 179.4401 calculate D2E/DX2 analytically ! ! D13 D(4,1,11,12) -178.7566 calculate D2E/DX2 analytically ! ! D14 D(4,1,11,13) 0.1581 calculate D2E/DX2 analytically ! ! D15 D(1,2,5,6) -50.3949 calculate D2E/DX2 analytically ! ! D16 D(1,2,5,8) 179.946 calculate D2E/DX2 analytically ! ! D17 D(1,2,5,17) 65.3422 calculate D2E/DX2 analytically ! ! D18 D(14,2,5,6) 129.7963 calculate D2E/DX2 analytically ! ! D19 D(14,2,5,8) 0.1372 calculate D2E/DX2 analytically ! ! D20 D(14,2,5,17) -114.4665 calculate D2E/DX2 analytically ! ! D21 D(1,2,14,15) -0.1 calculate D2E/DX2 analytically ! ! D22 D(1,2,14,16) -179.3364 calculate D2E/DX2 analytically ! ! D23 D(5,2,14,15) 179.6825 calculate D2E/DX2 analytically ! ! D24 D(5,2,14,16) 0.4461 calculate D2E/DX2 analytically ! ! D25 D(1,4,7,6) -50.7334 calculate D2E/DX2 analytically ! ! D26 D(1,4,7,10) 128.9029 calculate D2E/DX2 analytically ! ! D27 D(3,4,7,6) -178.969 calculate D2E/DX2 analytically ! ! D28 D(3,4,7,10) 0.6674 calculate D2E/DX2 analytically ! ! D29 D(19,4,7,6) 60.6219 calculate D2E/DX2 analytically ! ! D30 D(19,4,7,10) -119.7417 calculate D2E/DX2 analytically ! ! D31 D(1,4,19,17) 61.9427 calculate D2E/DX2 analytically ! ! D32 D(1,4,19,18) -52.8853 calculate D2E/DX2 analytically ! ! D33 D(3,4,19,17) -176.7217 calculate D2E/DX2 analytically ! ! D34 D(3,4,19,18) 68.4504 calculate D2E/DX2 analytically ! ! D35 D(7,4,19,17) -53.75 calculate D2E/DX2 analytically ! ! D36 D(7,4,19,18) -168.5779 calculate D2E/DX2 analytically ! ! D37 D(2,5,6,7) 53.178 calculate D2E/DX2 analytically ! ! D38 D(2,5,6,9) -128.2893 calculate D2E/DX2 analytically ! ! D39 D(8,5,6,7) -177.3793 calculate D2E/DX2 analytically ! ! D40 D(8,5,6,9) 1.1534 calculate D2E/DX2 analytically ! ! D41 D(17,5,6,7) -63.5598 calculate D2E/DX2 analytically ! ! D42 D(17,5,6,9) 114.9729 calculate D2E/DX2 analytically ! ! D43 D(2,5,17,19) -57.26 calculate D2E/DX2 analytically ! ! D44 D(6,5,17,19) 59.7467 calculate D2E/DX2 analytically ! ! D45 D(8,5,17,19) -178.8986 calculate D2E/DX2 analytically ! ! D46 D(5,6,7,4) -2.0837 calculate D2E/DX2 analytically ! ! D47 D(5,6,7,10) 178.3068 calculate D2E/DX2 analytically ! ! D48 D(9,6,7,4) 179.5019 calculate D2E/DX2 analytically ! ! D49 D(9,6,7,10) -0.1076 calculate D2E/DX2 analytically ! ! D50 D(5,17,19,4) -3.5602 calculate D2E/DX2 analytically ! ! D51 D(5,17,19,18) 107.8227 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.868181 1.409876 0.057006 2 6 0 1.326917 0.155127 -0.589957 3 1 0 -0.896567 2.230997 1.064163 4 6 0 -0.551293 1.309987 0.561729 5 6 0 0.249712 -0.926788 -0.588113 6 6 0 -0.294511 -1.069789 0.817793 7 6 0 -0.720590 0.072799 1.379717 8 1 0 0.557884 -1.878758 -1.064889 9 1 0 -0.332476 -2.050401 1.267471 10 1 0 -1.162635 0.157559 2.364808 11 6 0 1.599469 2.520234 0.180908 12 1 0 2.609345 2.612590 -0.192570 13 1 0 1.239008 3.424265 0.648854 14 6 0 2.530552 -0.045618 -1.127269 15 1 0 3.307807 0.706964 -1.144948 16 1 0 2.826986 -0.971381 -1.600315 17 8 0 -0.845640 -0.479339 -1.416141 18 8 0 -1.220689 2.050765 -1.940188 19 16 0 -1.565702 1.003000 -0.989999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484384 0.000000 3 H 2.191561 3.462547 0.000000 4 C 1.509843 2.487520 1.104497 0.000000 5 C 2.501735 1.526733 3.743739 2.639490 0.000000 6 C 2.842426 2.472086 3.364277 2.407248 1.514331 7 C 2.462018 2.842302 2.188232 1.492783 2.411020 8 H 3.488559 2.225682 4.851637 3.747566 1.108392 9 H 3.857501 3.326857 4.323182 3.440663 2.246028 10 H 3.319406 3.863744 2.462034 2.225516 3.448228 11 C 1.335302 2.502449 2.663456 2.497098 3.780899 12 H 2.130836 2.800297 3.743850 3.500767 4.272179 13 H 2.132032 3.497091 2.481340 2.771811 4.630384 14 C 2.506880 1.333319 4.661598 3.766716 2.503873 15 H 2.809014 2.129898 4.987947 4.262515 3.511574 16 H 3.500574 2.130739 5.587443 4.614308 2.769274 17 O 2.945586 2.409384 3.674292 2.683337 1.444174 18 O 2.960219 3.450632 3.027154 2.693776 3.585527 19 S 2.680588 3.040752 2.485016 1.879130 2.679799 6 7 8 9 10 6 C 0.000000 7 C 1.342688 0.000000 8 H 2.219347 3.379226 0.000000 9 H 1.079468 2.161298 2.502420 0.000000 10 H 2.157146 1.083048 4.343915 2.601615 0.000000 11 C 4.108656 3.579073 4.689141 5.079738 4.240386 12 H 4.797200 4.473376 5.014144 5.703465 5.176407 13 H 4.751499 3.950507 5.614526 5.729242 4.402698 14 C 3.579549 4.107180 2.693643 4.236846 5.086798 15 H 4.470559 4.796257 3.775506 5.164735 5.710086 16 H 3.949769 4.749337 2.501767 4.401214 5.737054 17 O 2.375465 2.852598 2.012867 3.151721 3.847298 18 O 4.266394 3.896693 4.401207 5.281814 4.703252 19 S 3.029933 2.682358 3.580469 3.992527 3.483097 11 12 13 14 15 11 C 0.000000 12 H 1.080678 0.000000 13 H 1.079897 1.801287 0.000000 14 C 3.026854 2.818855 4.106433 0.000000 15 H 2.822103 2.241937 3.857640 1.082044 0.000000 16 H 4.107424 3.856678 5.186728 1.081056 1.804270 17 O 4.186474 4.795213 4.883450 3.416173 4.328047 18 O 3.559879 4.247231 3.826192 4.373496 4.790144 19 S 3.700181 4.545074 4.051514 4.230572 4.884951 16 17 18 19 16 H 0.000000 17 O 3.710015 0.000000 18 O 5.062860 2.610883 0.000000 19 S 4.854521 1.702179 1.455920 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 0.852386 -0.821689 -0.543241 2 6 0 1.375903 0.189674 0.408847 3 1 0 -0.847010 -1.137024 -1.890668 4 6 0 -0.458166 -0.401547 -1.164177 5 6 0 0.459106 1.404674 0.527888 6 6 0 0.138545 1.911018 -0.862816 7 6 0 -0.350149 0.985890 -1.704318 8 1 0 0.819107 2.181055 1.232277 9 1 0 0.291048 2.955687 -1.087896 10 1 0 -0.658392 1.171320 -2.725882 11 6 0 1.443336 -1.984794 -0.827841 12 1 0 2.370956 -2.307186 -0.376789 13 1 0 1.036999 -2.708418 -1.518808 14 6 0 2.509071 0.087429 1.103983 15 1 0 3.171961 -0.765399 1.040097 16 1 0 2.854663 0.841054 1.797739 17 8 0 -0.789330 0.976631 1.114254 18 8 0 -1.558874 -1.516739 1.026990 19 16 0 -1.629618 -0.258384 0.298127 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3570870 1.1201927 0.9692831 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.610775593419 -1.552767274991 -1.026576661415 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 2.600079576675 0.358431038722 0.772608935394 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 H3 Shell 3 S 6 bf 9 - 9 -1.600616266342 -2.148664368512 -3.572844121554 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 C4 Shell 4 SP 6 bf 10 - 13 -0.865808244904 -0.758814201881 -2.199976274379 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 14 - 17 0.867584773823 2.654449451626 0.997563085068 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 18 - 21 0.261811265089 3.611300906007 -1.630485406576 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 22 - 25 -0.661685766017 1.863061848345 -3.220694317167 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 H8 Shell 8 S 6 bf 26 - 26 1.547887389061 4.121596587898 2.328666708500 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 0.550001630518 5.585438378815 -2.055826442485 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -1.244181123328 2.213473207426 -5.151171324475 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 29 - 32 2.727509170166 -3.750716537093 -1.564392629832 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 33 - 33 4.480458444836 -4.359948859279 -0.712028780784 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 34 - 34 1.959644265489 -5.118168994183 -2.870130997509 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 35 - 38 4.741457767107 0.165216611433 2.086225467249 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 39 - 39 5.994137057625 -1.446393771685 1.965499310301 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 5.394530345638 1.589362353915 3.397235063447 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O17 Shell 17 SP 6 bf 41 - 44 -1.491616783026 1.845565164431 2.105635742185 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 O18 Shell 18 SP 6 bf 45 - 48 -2.945845329973 -2.866222085556 1.940730281799 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 S19 Shell 19 SPD 6 bf 49 - 57 -3.079531853228 -0.488275638650 0.563377450165 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 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 352.8281629378 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: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\exo\product\minimum 1.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) = -0.323588541392E-01 A.U. after 2 cycles NFock= 1 Conv=0.78D-09 -V/T= 0.9991 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=2.46D-01 Max=1.95D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.42D-02 Max=5.49D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.52D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.40D-03 Max=3.02D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.24D-03 Max=8.05D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.56D-04 Max=1.74D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=6.92D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=1.82D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=5.52D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=1.08D-06 Max=8.81D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.78D-07 Max=1.34D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=4.62D-08 Max=3.99D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.14D-09 Max=6.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 93.02 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 -- -1.17309 -1.11266 -1.03890 -1.01204 -0.98348 Alpha occ. eigenvalues -- -0.90311 -0.86572 -0.79888 -0.78178 -0.71130 Alpha occ. eigenvalues -- -0.64587 -0.63743 -0.61303 -0.59769 -0.55691 Alpha occ. eigenvalues -- -0.54779 -0.52785 -0.51911 -0.50480 -0.49428 Alpha occ. eigenvalues -- -0.47267 -0.46710 -0.45289 -0.43334 -0.40921 Alpha occ. eigenvalues -- -0.39724 -0.38788 -0.36010 -0.32186 Alpha virt. eigenvalues -- -0.00886 -0.00173 0.01788 0.03446 0.04162 Alpha virt. eigenvalues -- 0.06333 0.11376 0.11653 0.12698 0.13548 Alpha virt. eigenvalues -- 0.13604 0.14834 0.18332 0.18881 0.20156 Alpha virt. eigenvalues -- 0.20266 0.20384 0.20427 0.20695 0.20980 Alpha virt. eigenvalues -- 0.21184 0.21348 0.22116 0.22384 0.22817 Alpha virt. eigenvalues -- 0.23224 0.23516 0.26765 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17309 -1.11266 -1.03890 -1.01204 -0.98348 1 1 C 1S 0.20704 -0.17606 -0.39836 -0.10756 0.30618 2 1PX -0.06401 -0.00078 -0.04197 -0.13482 -0.01794 3 1PY 0.05381 -0.06568 0.04453 0.02521 -0.15534 4 1PZ 0.01204 -0.01198 0.01101 -0.10158 -0.08501 5 2 C 1S 0.17640 -0.24554 -0.24590 -0.37360 -0.20964 6 1PX -0.07433 0.05254 -0.06641 -0.10893 -0.06540 7 1PY 0.00750 -0.03893 0.10350 0.02037 -0.14305 8 1PZ -0.03173 0.02204 0.04880 -0.09210 -0.09312 9 3 H 1S 0.08804 -0.03200 -0.09533 0.10509 0.10476 10 4 C 1S 0.28094 -0.14226 -0.20778 0.26615 0.19887 11 1PX 0.00428 -0.07515 -0.09091 -0.02403 0.04851 12 1PY 0.04012 -0.08374 0.03693 0.11082 -0.09282 13 1PZ 0.09240 0.01366 0.00236 -0.05635 0.02587 14 5 C 1S 0.22342 -0.33402 0.13910 -0.14191 -0.26724 15 1PX -0.06390 0.04642 -0.18643 -0.03329 -0.13116 16 1PY -0.07648 0.04937 0.00380 0.08532 -0.04357 17 1PZ -0.03637 0.04562 0.08127 -0.13518 0.07866 18 6 C 1S 0.17486 -0.27808 0.00493 0.27665 -0.30050 19 1PX -0.01775 0.01206 -0.01512 -0.06691 -0.02351 20 1PY -0.08761 0.09799 0.02361 -0.08489 0.02182 21 1PZ 0.02625 -0.03714 0.06069 -0.12404 -0.02408 22 7 C 1S 0.19204 -0.24202 -0.09645 0.42523 -0.11818 23 1PX 0.01445 -0.03867 -0.01888 0.01313 -0.04365 24 1PY -0.03311 -0.01108 0.05251 0.00768 -0.12821 25 1PZ 0.08725 -0.08993 -0.00062 0.06070 -0.04413 26 8 H 1S 0.05776 -0.11219 0.05490 -0.08317 -0.13199 27 9 H 1S 0.04186 -0.08237 0.00586 0.09548 -0.12749 28 10 H 1S 0.04961 -0.06936 -0.03829 0.16651 -0.03880 29 11 C 1S 0.06490 -0.06307 -0.30875 -0.12957 0.34999 30 1PX -0.02936 0.01296 0.04958 -0.01610 -0.06921 31 1PY 0.04176 -0.04181 -0.11164 -0.04107 0.07956 32 1PZ 0.00970 -0.00961 -0.02887 -0.04085 0.00374 33 12 H 1S 0.01769 -0.02296 -0.11712 -0.07412 0.11958 34 13 H 1S 0.02277 -0.01771 -0.11015 -0.03093 0.14821 35 14 C 1S 0.04776 -0.10517 -0.19743 -0.38446 -0.23521 36 1PX -0.03651 0.05629 0.05594 0.10651 0.06223 37 1PY 0.00325 -0.01251 0.02151 -0.00547 -0.05225 38 1PZ -0.01945 0.03233 0.05838 0.06061 0.01994 39 15 H 1S 0.01418 -0.03211 -0.08919 -0.14880 -0.06592 40 16 H 1S 0.01493 -0.03800 -0.05851 -0.14599 -0.11135 41 17 O 1S 0.30072 -0.21541 0.60744 -0.25998 0.34556 42 1PX 0.03883 -0.12732 0.06891 -0.07622 -0.07505 43 1PY -0.09012 -0.06132 -0.01323 0.00360 -0.07363 44 1PZ -0.11816 0.08202 -0.09940 0.00181 -0.02980 45 18 O 1S 0.39625 0.50357 -0.06002 -0.05319 -0.24214 46 1PX 0.01742 -0.01575 0.00395 0.00009 0.02213 47 1PY 0.20281 0.19117 0.00582 -0.01456 -0.03561 48 1PZ -0.11906 -0.11184 0.02588 -0.01018 0.02477 49 19 S 1S 0.52363 0.27531 0.06831 0.03640 0.07436 50 1PX 0.16430 -0.03663 0.04438 0.00557 0.08416 51 1PY -0.11617 -0.25320 0.13543 -0.00443 0.14260 52 1PZ 0.07545 0.14138 0.08503 -0.10358 -0.03360 53 1D 0 -0.00733 -0.00599 -0.00680 0.00883 0.00350 54 1D+1 -0.00532 0.00459 0.01421 -0.01370 0.00086 55 1D-1 -0.03229 -0.04493 0.01442 -0.00071 0.03590 56 1D+2 -0.03508 -0.04620 -0.00453 0.00586 0.01431 57 1D-2 0.01161 -0.00747 0.01862 -0.00312 0.01025 6 7 8 9 10 O O O O O Eigenvalues -- -0.90311 -0.86572 -0.79888 -0.78178 -0.71130 1 1 C 1S 0.13922 -0.08712 0.10095 -0.23440 0.21435 2 1PX 0.10255 0.17594 0.08181 -0.05807 -0.15824 3 1PY -0.16708 -0.16051 0.08137 -0.21384 0.01241 4 1PZ -0.03952 -0.00589 0.14273 -0.11815 -0.08641 5 2 C 1S -0.13217 -0.09593 0.13877 -0.23081 -0.18990 6 1PX -0.15595 0.21682 -0.08133 0.10663 0.08211 7 1PY 0.04150 -0.10673 -0.06984 0.15819 -0.15108 8 1PZ -0.09475 0.06615 -0.12676 0.15704 -0.06385 9 3 H 1S -0.10484 -0.11193 -0.21334 0.12165 0.08075 10 4 C 1S -0.25429 -0.25338 -0.25974 0.11408 0.14316 11 1PX 0.09736 -0.02559 0.00981 -0.20740 0.15387 12 1PY -0.07349 0.09299 0.00729 -0.09515 -0.20623 13 1PZ 0.00911 -0.07611 0.23586 0.02907 0.08226 14 5 C 1S 0.29071 -0.27967 -0.07804 0.18774 -0.12152 15 1PX -0.05514 -0.08622 0.09382 0.02379 -0.15178 16 1PY 0.10889 0.05113 -0.03996 0.19325 0.17695 17 1PZ -0.03286 -0.04362 -0.22751 -0.01284 -0.11048 18 6 C 1S 0.24500 0.25726 0.20446 0.09791 0.25372 19 1PX 0.04531 -0.09336 0.03757 0.03836 0.04296 20 1PY 0.05205 0.00874 0.04221 0.10097 0.18153 21 1PZ 0.10937 -0.22487 0.01645 0.16444 0.06084 22 7 C 1S -0.12163 0.29847 -0.19103 -0.15805 -0.23639 23 1PX 0.06769 0.02311 0.07381 -0.05043 0.09733 24 1PY 0.14751 0.21898 0.18208 -0.02670 0.05529 25 1PZ 0.03706 -0.03170 0.12967 0.05552 0.15006 26 8 H 1S 0.14408 -0.12940 -0.11487 0.16651 -0.05008 27 9 H 1S 0.13055 0.14163 0.11745 0.08656 0.22415 28 10 H 1S -0.07001 0.17007 -0.15522 -0.09665 -0.21091 29 11 C 1S 0.35759 0.25575 -0.04401 0.23129 -0.22786 30 1PX -0.01893 0.05855 0.02286 0.01666 -0.15216 31 1PY 0.02914 -0.02645 0.05054 -0.15033 0.18552 32 1PZ 0.00137 0.01491 0.05665 -0.06251 0.01143 33 12 H 1S 0.14681 0.15812 -0.00965 0.13270 -0.20946 34 13 H 1S 0.15744 0.11016 -0.06684 0.18572 -0.15581 35 14 C 1S -0.34281 0.26854 -0.15545 0.18069 0.19703 36 1PX 0.02576 0.05546 -0.06119 0.11013 0.19197 37 1PY -0.00345 -0.04797 -0.02968 0.05132 -0.06718 38 1PZ 0.01156 0.00381 -0.06920 0.10101 0.07666 39 15 H 1S -0.14250 0.16715 -0.07947 0.10327 0.18458 40 16 H 1S -0.14970 0.11612 -0.12177 0.16334 0.13558 41 17 O 1S -0.03112 0.24657 -0.15895 -0.17745 0.10969 42 1PX 0.16311 -0.16529 -0.24928 -0.00992 -0.05328 43 1PY 0.14715 -0.05524 -0.23772 0.00813 0.10397 44 1PZ 0.00911 0.02204 -0.10390 -0.08497 0.01880 45 18 O 1S 0.26596 0.06960 -0.32434 -0.28593 0.10071 46 1PX -0.01780 -0.01649 0.01953 0.00491 0.01572 47 1PY -0.00707 0.02069 0.10730 0.07444 -0.07160 48 1PZ 0.00611 0.03373 -0.01868 -0.08740 0.01643 49 19 S 1S -0.21759 -0.00710 0.33618 0.32345 -0.13908 50 1PX -0.08101 -0.04396 0.06021 0.02775 0.02144 51 1PY -0.12332 0.07297 0.15271 0.02174 -0.03153 52 1PZ 0.08712 0.13912 0.05444 -0.14798 -0.01491 53 1D 0 -0.01271 -0.00577 -0.00590 0.00958 -0.00410 54 1D+1 0.00627 0.02019 0.01360 -0.01447 -0.00826 55 1D-1 -0.03082 0.00424 0.03084 0.01175 0.00713 56 1D+2 -0.01378 -0.01990 0.00463 0.00800 -0.00042 57 1D-2 -0.01010 0.01286 0.01618 -0.00280 -0.00903 11 12 13 14 15 O O O O O Eigenvalues -- -0.64587 -0.63743 -0.61303 -0.59769 -0.55691 1 1 C 1S 0.06104 0.09321 0.18181 0.07512 0.00215 2 1PX -0.00749 0.14859 -0.10145 0.22577 0.07975 3 1PY -0.08571 -0.04017 -0.11654 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0.00000 1.03422 39 15 H 1S 0.00000 0.00000 0.00000 0.83930 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.84308 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 O 1S 1.88043 42 1PX 0.00000 1.42553 43 1PY 0.00000 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1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 0.76797 52 1PZ 0.00000 0.80304 53 1D 0 0.00000 0.00000 0.06489 54 1D+1 0.00000 0.00000 0.00000 0.05170 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.06996 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1D+2 0.08314 57 1D-2 0.00000 0.09427 Gross orbital populations: 1 1 1 C 1S 1.08586 2 1PX 0.92589 3 1PY 0.95254 4 1PZ 0.94796 5 2 C 1S 1.10902 6 1PX 0.97873 7 1PY 0.97779 8 1PZ 0.98161 9 3 H 1S 0.82107 10 4 C 1S 1.13435 11 1PX 1.08973 12 1PY 1.06052 13 1PZ 1.13008 14 5 C 1S 1.10020 15 1PX 0.81681 16 1PY 0.97641 17 1PZ 0.95003 18 6 C 1S 1.12910 19 1PX 1.03397 20 1PY 1.07396 21 1PZ 1.01316 22 7 C 1S 1.10955 23 1PX 0.99172 24 1PY 0.94888 25 1PZ 1.04548 26 8 H 1S 0.85108 27 9 H 1S 0.83580 28 10 H 1S 0.85033 29 11 C 1S 1.12038 30 1PX 1.10700 31 1PY 1.04194 32 1PZ 1.09082 33 12 H 1S 0.83723 34 13 H 1S 0.83919 35 14 C 1S 1.12114 36 1PX 1.03338 37 1PY 1.12301 38 1PZ 1.03422 39 15 H 1S 0.83930 40 16 H 1S 0.84308 41 17 O 1S 1.88043 42 1PX 1.42553 43 1PY 1.61731 44 1PZ 1.64913 45 18 O 1S 1.88302 46 1PX 1.73944 47 1PY 1.41153 48 1PZ 1.61875 49 19 S 1S 1.85371 50 1PX 1.03386 51 1PY 0.76797 52 1PZ 0.80304 53 1D 0 0.06489 54 1D+1 0.05170 55 1D-1 0.06996 56 1D+2 0.08314 57 1D-2 0.09427 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.912255 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.047152 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.821069 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.414688 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.843451 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.250184 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.095636 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.851079 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.835798 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850330 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.360134 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837228 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.839186 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.311744 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839295 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.843083 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.572401 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.652738 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 H 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 O 0.000000 19 S 4.822550 Mulliken charges: 1 1 C 0.087745 2 C -0.047152 3 H 0.178931 4 C -0.414688 5 C 0.156549 6 C -0.250184 7 C -0.095636 8 H 0.148921 9 H 0.164202 10 H 0.149670 11 C -0.360134 12 H 0.162772 13 H 0.160814 14 C -0.311744 15 H 0.160705 16 H 0.156917 17 O -0.572401 18 O -0.652738 19 S 1.177450 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.087745 2 C -0.047152 4 C -0.235757 5 C 0.305469 6 C -0.085982 7 C 0.054035 11 C -0.036547 14 C 0.005878 17 O -0.572401 18 O -0.652738 19 S 1.177450 APT charges: 1 1 C 0.177851 2 C -0.046879 3 H 0.170827 4 C -0.547274 5 C 0.368543 6 C -0.365507 7 C -0.051569 8 H 0.104682 9 H 0.202689 10 H 0.173209 11 C -0.468834 12 H 0.175475 13 H 0.205946 14 C -0.393290 15 H 0.170101 16 H 0.202098 17 O -0.772953 18 O -0.714675 19 S 1.409568 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.177851 2 C -0.046879 4 C -0.376447 5 C 0.473225 6 C -0.162819 7 C 0.121640 11 C -0.087413 14 C -0.021091 17 O -0.772953 18 O -0.714675 19 S 1.409568 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7548 Y= 1.5142 Z= -3.5027 Tot= 3.8899 N-N= 3.528281629378D+02 E-N=-6.337283952366D+02 KE=-3.453667547725D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173092 -0.998865 2 O -1.112657 -0.981481 3 O -1.038902 -0.956322 4 O -1.012040 -1.000996 5 O -0.983476 -0.945998 6 O -0.903109 -0.878612 7 O -0.865719 -0.847366 8 O -0.798880 -0.728204 9 O -0.781782 -0.749534 10 O -0.711305 -0.715797 11 O -0.645869 -0.621770 12 O -0.637433 -0.550972 13 O -0.613028 -0.595401 14 O -0.597689 -0.544838 15 O -0.556906 -0.514849 16 O -0.547792 -0.455859 17 O -0.527847 -0.491487 18 O -0.519109 -0.510233 19 O -0.504801 -0.471589 20 O -0.494279 -0.421074 21 O -0.472668 -0.400642 22 O -0.467096 -0.398275 23 O -0.452891 -0.421639 24 O -0.433336 -0.421708 25 O -0.409209 -0.345632 26 O -0.397235 -0.289681 27 O -0.387877 -0.366411 28 O -0.360102 -0.364157 29 O -0.321860 -0.278946 30 V -0.008855 -0.212812 31 V -0.001726 -0.250466 32 V 0.017884 -0.189973 33 V 0.034455 -0.194866 34 V 0.041620 -0.142608 35 V 0.063329 -0.236794 36 V 0.113761 -0.216517 37 V 0.116529 -0.147305 38 V 0.126979 -0.229988 39 V 0.135478 -0.201798 40 V 0.136037 -0.215806 41 V 0.148338 -0.241081 42 V 0.183321 -0.237991 43 V 0.188810 -0.256909 44 V 0.201555 -0.213101 45 V 0.202662 -0.185785 46 V 0.203841 -0.172844 47 V 0.204271 -0.195088 48 V 0.206947 -0.169221 49 V 0.209798 -0.164255 50 V 0.211836 -0.215053 51 V 0.213485 -0.223945 52 V 0.221163 -0.246243 53 V 0.223842 -0.241944 54 V 0.228167 -0.129183 55 V 0.232244 -0.122726 56 V 0.235158 -0.246448 57 V 0.267648 -0.036080 Total kinetic energy from orbitals=-3.453667547725D+01 Exact polarizability: 89.149 7.463 110.085 9.820 12.799 79.830 Approx polarizability: 63.244 7.800 92.960 9.995 9.848 63.885 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 --- -2.0684 -1.4314 -0.0314 0.0827 0.2345 1.6820 Low frequencies --- 55.6950 111.1343 177.5504 Diagonal vibrational polarizability: 31.2298266 11.5876802 24.3977824 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 -- 55.6950 111.1343 177.5504 Red. masses -- 4.0849 6.3265 5.3442 Frc consts -- 0.0075 0.0460 0.0993 IR Inten -- 0.3178 4.3182 4.9742 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.06 0.10 -0.01 0.00 -0.03 -0.05 0.03 2 6 0.06 0.04 -0.03 0.07 0.00 0.00 -0.06 -0.07 0.08 3 1 0.07 0.04 -0.04 0.03 -0.16 0.14 0.00 0.04 -0.04 4 6 0.04 0.02 0.00 0.02 -0.11 0.09 -0.01 -0.01 0.02 5 6 -0.01 -0.02 0.06 0.02 -0.03 0.00 -0.08 -0.08 0.13 6 6 -0.02 0.03 0.08 -0.04 -0.09 -0.01 0.16 -0.04 0.08 7 6 0.03 0.04 0.04 -0.02 -0.13 0.02 0.16 0.00 0.04 8 1 -0.04 -0.03 0.10 0.03 0.01 -0.04 -0.11 -0.14 0.21 9 1 -0.04 0.04 0.11 -0.07 -0.09 -0.04 0.31 -0.06 0.10 10 1 0.06 0.06 0.03 -0.04 -0.17 0.02 0.30 0.02 0.00 11 6 -0.11 -0.10 0.23 0.27 0.12 -0.18 0.05 0.03 -0.13 12 1 -0.16 -0.14 0.30 0.37 0.24 -0.31 0.07 0.03 -0.17 13 1 -0.16 -0.15 0.30 0.33 0.13 -0.22 0.11 0.10 -0.24 14 6 0.19 0.16 -0.23 0.09 0.06 -0.02 0.11 0.06 -0.18 15 1 0.26 0.23 -0.33 0.12 0.09 -0.02 0.21 0.15 -0.36 16 1 0.24 0.21 -0.30 0.07 0.08 -0.04 0.16 0.08 -0.23 17 8 0.02 -0.09 0.05 0.08 -0.07 0.09 -0.22 0.07 -0.09 18 8 -0.12 -0.05 -0.12 -0.41 0.07 0.02 0.09 0.12 0.21 19 16 -0.02 0.00 -0.05 -0.05 0.07 0.00 -0.09 -0.04 -0.06 4 5 6 A A A Frequencies -- 226.4247 293.3262 302.7622 Red. masses -- 7.0796 6.4110 3.2814 Frc consts -- 0.2138 0.3250 0.1772 IR Inten -- 14.5731 5.2925 5.5155 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 0.11 -0.03 -0.10 0.04 0.00 0.05 0.00 2 6 -0.04 0.00 0.08 -0.10 -0.08 0.04 0.03 0.03 0.01 3 1 -0.17 -0.03 0.20 -0.05 -0.16 0.08 0.05 0.02 -0.03 4 6 -0.11 0.01 0.13 0.00 -0.10 0.00 0.00 0.01 0.01 5 6 0.02 0.04 -0.02 -0.06 -0.05 0.07 0.05 0.03 -0.01 6 6 0.22 -0.06 -0.10 -0.20 -0.10 0.07 0.02 0.05 0.00 7 6 0.10 -0.08 -0.02 -0.02 -0.12 -0.01 -0.13 0.06 0.07 8 1 -0.01 0.07 -0.04 0.07 -0.02 -0.03 0.01 0.01 0.03 9 1 0.46 -0.13 -0.23 -0.40 -0.06 0.11 0.01 0.05 -0.01 10 1 0.21 -0.15 -0.07 0.03 -0.12 -0.03 -0.32 0.10 0.14 11 6 -0.01 0.09 -0.09 0.18 -0.01 0.07 0.13 0.08 0.15 12 1 0.06 0.11 -0.21 0.20 0.16 0.16 0.14 0.24 0.26 13 1 -0.02 0.13 -0.13 0.38 -0.08 0.04 0.28 -0.04 0.20 14 6 0.04 0.09 -0.04 0.00 -0.12 -0.12 0.06 -0.22 -0.09 15 1 0.05 0.10 -0.03 -0.04 -0.15 -0.26 -0.10 -0.35 -0.25 16 1 0.10 0.15 -0.14 0.14 -0.16 -0.15 0.27 -0.37 -0.03 17 8 -0.07 0.15 -0.07 -0.04 0.08 0.17 -0.06 0.09 -0.15 18 8 -0.01 -0.27 -0.31 0.24 0.09 -0.22 -0.07 -0.05 0.01 19 16 -0.04 0.02 0.19 -0.02 0.19 -0.03 -0.01 -0.05 0.01 7 8 9 A A A Frequencies -- 345.4394 363.7275 392.4524 Red. masses -- 3.5132 6.8708 2.6570 Frc consts -- 0.2470 0.5356 0.2411 IR Inten -- 0.8998 35.0463 2.5055 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.05 -0.05 0.11 -0.13 -0.11 -0.05 -0.08 -0.13 2 6 -0.09 0.08 -0.07 -0.11 -0.06 -0.06 -0.05 -0.11 -0.10 3 1 -0.11 0.06 -0.04 0.03 0.06 -0.04 -0.13 0.10 -0.09 4 6 -0.04 0.04 -0.06 0.17 -0.01 -0.06 -0.06 0.02 -0.06 5 6 -0.09 0.06 -0.01 -0.05 0.03 0.03 0.03 -0.08 0.00 6 6 0.02 0.03 -0.05 -0.16 0.11 0.10 0.13 0.00 0.02 7 6 0.23 0.00 -0.13 0.13 0.02 0.02 -0.06 0.08 0.05 8 1 -0.09 0.07 -0.02 0.11 -0.05 0.03 0.09 -0.14 0.04 9 1 0.13 0.01 -0.07 -0.51 0.18 0.21 0.30 -0.02 0.03 10 1 0.60 -0.06 -0.26 0.20 0.02 -0.01 -0.18 0.18 0.10 11 6 0.05 0.08 0.09 0.02 -0.19 -0.07 0.14 -0.04 0.08 12 1 0.06 0.24 0.19 -0.06 -0.32 0.00 0.13 0.20 0.27 13 1 0.19 -0.03 0.14 0.01 -0.11 -0.15 0.37 -0.22 0.13 14 6 -0.09 -0.10 -0.10 -0.10 0.02 -0.08 -0.10 0.12 0.00 15 1 -0.20 -0.18 -0.20 0.00 0.10 -0.14 0.10 0.27 0.14 16 1 0.02 -0.21 -0.05 -0.17 0.01 -0.03 -0.35 0.25 -0.01 17 8 0.04 -0.10 0.13 -0.16 0.26 -0.04 0.02 -0.01 0.00 18 8 -0.04 -0.02 0.07 -0.19 -0.07 0.02 0.00 0.00 0.00 19 16 0.01 -0.03 0.05 0.19 -0.01 0.10 -0.02 0.02 0.03 10 11 12 A A A Frequencies -- 445.4346 470.6554 512.2352 Red. masses -- 3.3244 2.9841 3.6171 Frc consts -- 0.3886 0.3895 0.5592 IR Inten -- 12.1976 7.9528 10.0328 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.05 -0.14 -0.08 -0.13 0.12 -0.02 -0.09 0.05 2 6 0.15 0.08 -0.17 0.01 -0.05 -0.01 -0.08 0.11 -0.12 3 1 -0.04 -0.02 0.13 0.01 0.11 -0.02 -0.01 -0.04 0.04 4 6 0.02 0.00 0.09 0.01 0.05 0.05 -0.04 -0.10 0.14 5 6 -0.01 -0.04 0.00 0.07 0.02 -0.10 -0.01 0.16 0.05 6 6 -0.03 0.03 0.04 -0.11 0.17 0.02 0.08 0.08 0.03 7 6 0.09 -0.03 0.02 0.12 0.05 0.02 0.00 -0.05 0.21 8 1 -0.05 -0.09 0.08 0.07 -0.05 -0.03 0.02 0.10 0.08 9 1 -0.10 0.04 0.07 -0.44 0.24 0.13 0.24 0.01 -0.19 10 1 0.24 -0.09 -0.03 0.20 -0.02 -0.02 -0.02 -0.13 0.20 11 6 0.01 -0.07 0.01 0.06 -0.03 -0.02 0.01 -0.05 -0.03 12 1 0.18 0.05 -0.24 0.09 0.04 -0.03 0.27 0.13 -0.45 13 1 -0.28 -0.29 0.42 0.18 0.01 -0.13 -0.24 -0.22 0.28 14 6 0.01 -0.03 0.05 0.00 0.01 0.00 -0.14 0.00 -0.07 15 1 0.12 0.06 -0.09 -0.18 -0.16 0.40 -0.31 -0.14 0.04 16 1 -0.23 -0.23 0.39 0.19 0.26 -0.36 -0.02 0.01 -0.14 17 8 -0.07 0.00 -0.05 0.08 -0.06 -0.11 0.05 0.03 0.04 18 8 0.05 -0.01 -0.02 0.03 -0.01 0.01 0.01 0.01 -0.03 19 16 -0.13 0.03 0.05 -0.09 -0.01 0.02 0.04 -0.03 -0.10 13 14 15 A A A Frequencies -- 562.0245 614.5751 618.2930 Red. masses -- 2.7376 1.8407 1.2961 Frc consts -- 0.5095 0.4096 0.2919 IR Inten -- 9.0259 6.2832 5.1336 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.05 0.00 0.00 0.05 -0.06 0.03 0.03 -0.05 2 6 -0.05 0.03 0.02 0.01 0.07 -0.07 0.05 0.03 -0.04 3 1 0.14 0.04 0.08 -0.05 -0.10 0.00 0.01 -0.02 -0.02 4 6 0.14 0.06 0.07 -0.04 -0.10 -0.02 0.02 0.00 -0.04 5 6 -0.10 0.04 -0.06 0.06 0.06 0.05 -0.02 -0.03 0.03 6 6 0.07 0.08 -0.11 0.00 -0.03 0.07 0.02 -0.06 0.02 7 6 -0.06 0.06 0.00 0.04 -0.09 0.10 -0.02 0.00 -0.02 8 1 -0.13 0.06 -0.07 0.01 0.02 0.12 -0.05 -0.04 0.05 9 1 0.32 0.02 -0.19 -0.08 -0.04 -0.01 0.11 -0.07 0.03 10 1 -0.24 -0.02 0.04 0.12 -0.05 0.08 -0.02 0.05 -0.01 11 6 0.06 -0.12 -0.03 -0.03 0.03 0.00 0.00 0.00 0.00 12 1 -0.21 -0.48 0.25 -0.38 -0.27 0.52 0.02 0.02 -0.04 13 1 0.16 0.16 -0.39 0.28 0.29 -0.45 -0.07 -0.05 0.10 14 6 -0.03 -0.02 -0.04 -0.04 0.01 -0.01 0.01 0.00 0.01 15 1 -0.14 -0.11 -0.10 -0.09 -0.03 0.05 -0.34 -0.32 0.54 16 1 0.12 -0.08 -0.07 -0.03 0.01 -0.01 0.34 0.29 -0.47 17 8 -0.02 -0.05 0.09 0.03 -0.02 -0.07 -0.06 0.01 0.03 18 8 0.02 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 19 16 -0.07 0.01 0.02 -0.02 0.01 0.01 0.00 0.01 0.01 16 17 18 A A A Frequencies -- 630.4343 698.0145 751.3073 Red. masses -- 6.4525 3.5326 4.7999 Frc consts -- 1.5110 1.0141 1.5963 IR Inten -- 59.7826 47.3667 3.1268 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.07 -0.03 -0.02 -0.01 -0.18 -0.17 0.28 2 6 0.09 -0.06 -0.04 0.10 -0.03 -0.09 0.21 0.17 -0.27 3 1 -0.04 0.06 -0.01 -0.30 0.07 0.34 0.16 0.04 -0.23 4 6 -0.07 0.04 0.06 -0.15 0.10 0.28 0.05 -0.01 -0.15 5 6 0.07 0.00 0.00 -0.09 -0.11 -0.04 -0.04 -0.02 0.01 6 6 -0.04 0.00 -0.02 -0.06 0.05 -0.03 0.03 -0.05 0.02 7 6 0.02 0.02 -0.05 -0.04 0.03 0.00 -0.01 0.04 -0.06 8 1 0.47 0.05 -0.25 -0.09 -0.15 0.01 -0.08 -0.05 0.06 9 1 -0.07 0.02 0.01 0.27 -0.01 -0.04 0.13 -0.05 0.06 10 1 0.25 -0.07 -0.13 0.35 -0.26 -0.16 -0.25 0.22 0.05 11 6 0.00 0.00 0.01 0.01 0.00 0.01 0.02 0.00 -0.02 12 1 -0.16 -0.04 0.33 -0.14 -0.01 0.32 0.03 -0.02 -0.07 13 1 0.24 0.05 -0.17 0.28 0.06 -0.20 0.21 0.19 -0.34 14 6 0.06 -0.01 0.04 0.05 -0.03 0.03 0.02 -0.01 0.04 15 1 0.12 0.03 0.22 0.07 -0.02 0.18 0.02 -0.01 0.02 16 1 -0.05 0.10 -0.01 -0.04 0.03 0.02 -0.20 -0.22 0.37 17 8 0.10 0.37 0.26 -0.09 -0.04 -0.03 -0.09 0.03 0.07 18 8 0.00 -0.09 0.03 -0.01 0.03 -0.02 -0.01 0.00 0.01 19 16 -0.12 -0.15 -0.12 0.12 0.01 -0.05 0.01 0.01 0.02 19 20 21 A A A Frequencies -- 821.3016 837.6073 864.4314 Red. masses -- 2.3193 3.9183 1.8654 Frc consts -- 0.9217 1.6197 0.8213 IR Inten -- 14.0164 3.1127 15.1061 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.06 0.05 0.06 -0.08 0.05 0.02 0.07 0.07 2 6 -0.06 0.00 -0.09 -0.05 0.08 0.00 -0.03 -0.06 -0.05 3 1 0.06 -0.03 0.23 -0.04 0.08 0.12 0.33 -0.07 -0.11 4 6 0.07 0.08 0.14 -0.03 0.14 0.06 0.09 -0.04 -0.03 5 6 0.05 -0.10 0.00 0.08 0.07 0.16 -0.01 -0.11 -0.05 6 6 0.09 -0.10 0.00 -0.09 -0.20 0.12 -0.07 0.03 0.03 7 6 0.07 -0.01 -0.07 -0.13 0.09 -0.18 -0.05 0.00 0.06 8 1 0.12 -0.14 0.01 0.05 0.12 0.12 0.19 -0.18 -0.05 9 1 -0.51 0.06 0.33 0.35 -0.25 0.12 0.51 -0.08 -0.08 10 1 -0.52 0.03 0.12 0.42 0.13 -0.32 0.41 -0.12 -0.10 11 6 -0.02 0.08 0.04 0.08 -0.10 0.00 0.00 0.09 0.05 12 1 -0.04 -0.03 -0.01 0.08 -0.24 -0.14 -0.02 -0.13 -0.12 13 1 -0.13 0.20 -0.02 -0.02 -0.01 -0.05 -0.27 0.27 0.00 14 6 -0.12 0.00 -0.08 -0.07 0.05 -0.02 -0.05 -0.03 -0.06 15 1 -0.12 0.00 -0.01 -0.22 -0.07 -0.18 0.06 0.06 0.07 16 1 -0.20 0.07 -0.10 0.09 -0.09 0.03 -0.24 0.10 -0.09 17 8 0.00 0.00 0.00 0.11 0.02 -0.12 0.03 0.03 -0.02 18 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 19 16 0.00 -0.01 -0.02 -0.02 -0.01 0.00 -0.01 0.01 0.01 22 23 24 A A A Frequencies -- 932.0455 948.8398 966.8600 Red. masses -- 1.7883 1.5849 1.5877 Frc consts -- 0.9153 0.8407 0.8745 IR Inten -- 7.2930 9.8204 3.2116 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 -0.03 0.01 -0.01 -0.01 0.00 0.01 2 6 0.01 -0.05 -0.02 -0.01 0.01 0.00 0.00 0.01 -0.01 3 1 0.12 -0.01 0.05 0.26 -0.02 -0.01 0.26 0.00 -0.09 4 6 0.08 0.05 0.03 0.12 0.02 0.05 0.06 0.02 0.01 5 6 0.02 0.15 0.09 0.00 -0.05 -0.01 0.02 0.02 0.00 6 6 -0.05 -0.02 0.00 -0.06 -0.01 0.03 0.12 -0.04 -0.05 7 6 0.01 -0.02 -0.04 0.03 -0.03 0.01 -0.14 0.02 0.05 8 1 -0.11 0.15 0.11 0.09 -0.07 -0.03 -0.05 0.03 0.01 9 1 0.13 -0.10 -0.26 0.30 -0.08 -0.03 -0.53 0.09 0.12 10 1 -0.18 -0.05 0.01 -0.13 -0.10 0.05 0.63 -0.19 -0.23 11 6 -0.03 0.00 -0.02 -0.11 0.00 -0.08 -0.04 -0.01 -0.03 12 1 -0.01 0.18 0.08 -0.05 0.52 0.26 -0.01 0.19 0.09 13 1 0.11 -0.10 0.02 0.37 -0.33 0.06 0.14 -0.13 0.02 14 6 0.03 -0.12 -0.05 -0.02 0.06 0.02 -0.01 -0.01 -0.01 15 1 0.41 0.20 0.38 -0.20 -0.09 -0.19 0.02 0.01 0.03 16 1 -0.47 0.26 -0.15 0.21 -0.13 0.07 -0.06 0.02 -0.01 17 8 -0.02 -0.03 -0.01 0.03 0.01 -0.02 -0.03 -0.02 0.02 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 19 16 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 25 26 27 A A A Frequencies -- 1029.6088 1035.7023 1042.0000 Red. masses -- 1.3851 3.1678 1.4107 Frc consts -- 0.8651 2.0021 0.9024 IR Inten -- 14.8281 68.9995 131.0426 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.04 -0.02 0.00 -0.02 0.00 0.01 -0.01 2 6 -0.01 0.00 0.02 -0.03 -0.06 0.01 0.02 0.01 -0.04 3 1 -0.05 -0.04 0.06 -0.15 0.06 0.09 -0.05 -0.03 0.06 4 6 0.01 -0.01 -0.01 0.04 0.06 -0.01 0.01 0.01 -0.01 5 6 -0.03 -0.01 0.01 0.29 0.08 -0.07 0.06 0.01 0.01 6 6 0.01 0.01 0.00 -0.05 0.00 0.01 -0.01 0.01 -0.01 7 6 0.00 0.00 0.00 -0.01 -0.03 0.01 -0.01 0.00 -0.01 8 1 -0.03 0.01 0.00 0.45 -0.13 0.01 0.09 -0.10 0.10 9 1 -0.01 0.02 0.04 0.09 -0.11 -0.44 0.01 -0.01 -0.11 10 1 0.01 0.00 0.00 0.09 -0.04 -0.03 0.02 -0.05 -0.03 11 6 -0.09 -0.07 0.12 0.01 0.02 0.03 -0.02 -0.02 0.04 12 1 0.34 0.30 -0.49 0.03 -0.05 -0.09 0.10 0.07 -0.16 13 1 0.34 0.28 -0.50 -0.08 0.11 -0.03 0.08 0.11 -0.15 14 6 0.03 0.02 -0.04 0.02 0.10 -0.04 -0.08 -0.05 0.12 15 1 -0.08 -0.08 0.15 -0.32 -0.20 0.05 0.28 0.27 -0.52 16 1 -0.10 -0.07 0.13 0.00 -0.26 0.32 0.37 0.26 -0.45 17 8 0.02 0.01 -0.01 -0.20 -0.08 0.08 -0.04 -0.01 0.02 18 8 0.00 0.01 -0.01 0.00 -0.03 0.02 0.00 0.00 0.00 19 16 0.00 -0.01 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1060.9921 1074.0189 1091.8844 Red. masses -- 2.0695 2.3424 1.9599 Frc consts -- 1.3726 1.5919 1.3767 IR Inten -- 9.6459 138.7701 118.3874 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.03 -0.01 -0.03 0.00 0.00 0.03 2 6 0.00 -0.02 0.00 0.01 -0.03 -0.02 -0.01 0.01 0.01 3 1 -0.05 -0.35 0.28 0.23 0.34 -0.42 -0.45 -0.43 0.64 4 6 0.01 -0.09 -0.03 -0.02 0.05 0.02 0.06 -0.06 -0.04 5 6 0.01 -0.02 0.15 -0.01 -0.01 0.12 0.03 0.02 -0.02 6 6 0.01 0.12 -0.10 -0.01 0.03 -0.08 0.01 0.04 0.01 7 6 -0.03 0.04 -0.09 0.01 -0.04 -0.01 -0.03 0.04 -0.03 8 1 0.02 -0.44 0.60 0.10 -0.27 0.33 0.11 -0.02 -0.03 9 1 0.00 0.13 -0.01 -0.14 -0.02 -0.32 0.11 0.06 0.20 10 1 -0.08 -0.27 -0.13 -0.16 -0.39 -0.03 0.11 0.17 -0.04 11 6 0.00 0.01 -0.01 0.03 0.01 0.02 -0.01 0.01 -0.03 12 1 -0.03 0.00 0.04 0.00 -0.13 -0.05 -0.05 0.06 0.09 13 1 -0.02 -0.03 0.04 -0.10 0.08 0.00 -0.01 -0.08 0.08 14 6 0.01 0.03 -0.01 0.01 0.04 0.01 0.00 -0.01 -0.01 15 1 -0.10 -0.07 0.06 -0.11 -0.07 -0.01 0.02 0.01 0.03 16 1 0.01 -0.08 0.09 0.10 -0.09 0.08 -0.05 0.01 0.01 17 8 0.03 0.01 -0.01 0.02 0.01 -0.01 -0.01 0.00 0.01 18 8 0.00 -0.10 0.05 -0.01 0.17 -0.10 0.00 0.15 -0.09 19 16 0.00 0.05 -0.02 0.00 -0.09 0.06 -0.01 -0.09 0.04 31 32 33 A A A Frequencies -- 1118.5093 1145.9619 1195.4763 Red. masses -- 1.7401 1.1681 1.4527 Frc consts -- 1.2826 0.9038 1.2232 IR Inten -- 52.2037 3.5731 5.8278 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.00 0.05 0.01 0.04 0.09 0.02 0.07 2 6 -0.01 0.02 0.01 0.00 -0.02 -0.01 -0.03 0.12 0.04 3 1 0.73 -0.29 -0.21 0.22 -0.21 0.10 -0.32 0.31 -0.18 4 6 -0.14 -0.10 0.06 -0.05 0.03 0.01 -0.04 0.00 -0.04 5 6 0.08 0.03 -0.01 -0.06 0.01 -0.03 -0.03 -0.01 0.01 6 6 0.00 0.04 0.00 0.01 -0.02 0.02 0.01 0.00 -0.02 7 6 0.02 0.06 -0.08 0.01 -0.01 0.00 0.00 -0.02 0.00 8 1 0.16 0.04 -0.08 0.12 -0.30 0.22 0.71 -0.30 -0.06 9 1 0.17 0.10 0.39 -0.22 -0.09 -0.51 0.01 0.01 0.08 10 1 -0.09 0.08 -0.03 0.12 0.62 0.08 -0.04 -0.10 0.00 11 6 -0.01 -0.03 -0.01 -0.01 -0.01 -0.01 -0.02 -0.03 -0.03 12 1 0.00 -0.01 0.00 0.00 0.04 0.03 0.00 0.10 0.06 13 1 0.12 -0.07 -0.03 0.06 -0.06 0.01 0.15 -0.14 0.01 14 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.02 15 1 0.03 0.02 0.01 -0.01 -0.01 -0.01 0.11 0.06 0.12 16 1 -0.04 0.03 -0.03 0.01 -0.01 0.01 -0.14 0.08 -0.05 17 8 -0.06 -0.03 0.02 0.02 0.01 0.00 -0.01 -0.03 -0.01 18 8 0.00 0.03 -0.02 0.00 0.00 0.00 0.00 -0.01 0.01 19 16 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.01 0.00 34 35 36 A A A Frequencies -- 1198.5922 1225.4330 1258.1381 Red. masses -- 1.5087 2.2682 1.8267 Frc consts -- 1.2770 2.0069 1.7036 IR Inten -- 20.7614 13.8339 41.8903 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.03 -0.06 -0.01 -0.05 0.01 0.00 0.02 2 6 0.03 -0.07 -0.05 0.02 -0.09 -0.02 -0.01 0.04 0.02 3 1 0.14 -0.22 0.16 0.06 0.02 -0.01 0.27 -0.47 0.34 4 6 0.02 0.00 0.00 0.05 0.01 0.03 -0.08 0.19 -0.13 5 6 -0.10 0.02 0.13 -0.13 0.21 -0.13 -0.01 -0.02 -0.05 6 6 0.03 0.02 -0.01 0.03 -0.08 0.06 0.01 -0.01 0.06 7 6 0.00 0.03 0.00 -0.01 -0.02 -0.01 0.02 -0.04 0.07 8 1 0.60 0.29 -0.58 0.33 -0.45 0.35 -0.01 -0.05 0.01 9 1 -0.11 0.01 -0.16 0.12 0.03 0.54 -0.01 -0.03 -0.02 10 1 -0.03 -0.02 0.00 -0.04 -0.13 -0.01 -0.14 -0.61 0.00 11 6 0.01 0.02 0.02 0.02 0.02 0.02 0.02 -0.02 0.00 12 1 0.00 -0.05 -0.02 0.00 -0.02 -0.02 0.02 -0.21 -0.13 13 1 -0.07 0.07 -0.01 -0.13 0.12 -0.01 0.17 -0.16 0.04 14 6 0.01 0.02 0.02 0.03 0.02 0.03 0.00 -0.01 -0.01 15 1 -0.03 -0.02 -0.02 0.10 0.05 0.05 0.02 0.01 0.01 16 1 0.15 -0.07 0.03 0.23 -0.14 0.08 -0.06 0.03 -0.01 17 8 -0.01 -0.04 -0.04 0.01 -0.01 0.00 0.01 0.01 0.00 18 8 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 19 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1311.5177 1312.7054 1330.4796 Red. masses -- 2.2473 2.4411 1.1572 Frc consts -- 2.2775 2.4784 1.2070 IR Inten -- 16.3588 0.3602 18.1958 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.02 -0.18 -0.03 -0.14 0.04 -0.03 0.01 2 6 0.00 -0.01 0.00 -0.06 0.20 0.08 -0.04 0.02 -0.01 3 1 -0.10 0.03 -0.07 0.16 -0.07 0.04 0.05 -0.07 0.04 4 6 -0.01 -0.13 0.02 0.09 -0.04 0.08 -0.03 0.03 -0.02 5 6 -0.03 0.01 -0.09 0.02 -0.08 -0.03 0.02 -0.02 0.01 6 6 0.05 -0.04 0.18 0.00 -0.01 0.02 0.00 0.01 -0.01 7 6 0.02 0.20 -0.07 0.00 0.04 -0.01 0.00 -0.01 0.01 8 1 -0.04 -0.01 -0.03 0.13 -0.15 0.02 -0.06 0.04 -0.02 9 1 -0.22 -0.13 -0.58 -0.06 -0.05 -0.21 0.01 0.00 0.00 10 1 -0.18 -0.60 -0.12 0.04 0.09 0.00 -0.01 -0.03 0.00 11 6 -0.01 -0.01 -0.01 0.02 0.01 0.02 0.02 -0.05 -0.01 12 1 0.00 0.16 0.11 -0.03 -0.42 -0.26 0.05 0.43 0.28 13 1 -0.09 0.07 -0.03 0.14 -0.11 0.03 -0.39 0.27 -0.10 14 6 0.00 0.00 0.00 0.01 -0.03 -0.02 -0.04 0.00 -0.03 15 1 -0.02 -0.02 -0.04 0.37 0.26 0.41 0.28 0.23 0.33 16 1 -0.04 0.02 -0.01 0.24 -0.17 0.06 0.38 -0.29 0.08 17 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1350.8061 1736.8127 1790.9137 Red. masses -- 1.4488 8.5750 9.7418 Frc consts -- 1.5575 15.2402 18.4094 IR Inten -- 40.2103 6.4394 6.4889 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.06 0.08 0.00 -0.01 -0.01 -0.29 0.54 0.12 2 6 -0.01 -0.09 -0.07 0.00 0.01 0.00 0.25 -0.07 0.12 3 1 -0.14 0.11 -0.06 -0.03 0.16 -0.17 -0.09 0.07 -0.03 4 6 -0.01 -0.02 -0.01 0.02 0.03 0.03 0.04 -0.03 0.01 5 6 0.01 0.02 0.01 -0.02 -0.03 -0.02 -0.02 0.00 -0.01 6 6 0.00 0.00 0.00 0.21 0.37 0.40 0.00 0.01 0.00 7 6 0.00 0.01 -0.01 -0.21 -0.44 -0.33 0.00 -0.02 0.00 8 1 -0.13 0.10 -0.03 -0.02 0.16 -0.15 0.02 -0.04 -0.01 9 1 0.00 0.00 0.00 0.03 0.30 -0.12 0.00 0.01 0.00 10 1 -0.02 -0.04 -0.01 -0.06 0.11 -0.29 0.00 0.01 0.01 11 6 -0.05 0.06 0.00 0.00 0.01 0.00 0.23 -0.44 -0.11 12 1 -0.05 -0.32 -0.22 0.00 -0.01 0.00 0.23 -0.07 0.12 13 1 0.44 -0.30 0.12 0.00 0.01 0.00 -0.11 -0.18 -0.18 14 6 -0.06 0.02 -0.03 0.00 0.00 0.00 -0.21 0.03 -0.13 15 1 0.21 0.20 0.27 0.00 0.00 0.00 -0.08 0.11 0.01 16 1 0.42 -0.33 0.09 0.00 0.00 0.00 -0.02 -0.12 -0.08 17 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1803.4641 2705.5437 2720.2589 Red. masses -- 9.9222 1.0676 1.0705 Frc consts -- 19.0140 4.6043 4.6672 IR Inten -- 0.5029 55.5361 39.6598 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.28 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.54 -0.01 0.35 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.03 -0.06 -0.01 0.02 0.03 0.03 0.34 0.63 0.62 4 6 -0.03 0.01 -0.02 0.00 0.00 0.00 -0.03 -0.05 -0.04 5 6 -0.03 0.03 -0.01 -0.02 -0.05 -0.05 0.00 0.00 0.00 6 6 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 7 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 8 1 0.09 -0.04 0.03 0.34 0.70 0.62 -0.02 -0.03 -0.03 9 1 0.00 0.02 0.00 -0.01 -0.05 0.01 0.00 0.02 0.00 10 1 0.00 0.00 -0.01 0.00 0.00 0.02 -0.03 0.02 -0.10 11 6 -0.09 0.19 0.05 0.00 0.00 0.00 0.02 0.01 0.02 12 1 -0.10 0.03 -0.05 0.00 0.00 0.00 -0.16 0.07 -0.07 13 1 0.01 0.10 0.07 0.00 0.00 0.00 -0.07 -0.15 -0.14 14 6 -0.42 0.03 -0.26 0.00 0.01 0.00 0.00 0.00 0.00 15 1 -0.16 0.22 0.02 0.04 -0.04 0.00 0.02 -0.02 0.00 16 1 -0.10 -0.18 -0.18 -0.03 -0.06 -0.06 -0.01 -0.01 -0.01 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2723.6988 2729.3824 2757.8778 Red. masses -- 1.0944 1.0933 1.0723 Frc consts -- 4.7833 4.7988 4.8051 IR Inten -- 79.0050 76.0620 100.4475 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.03 -0.06 -0.06 0.10 0.18 0.18 0.03 0.06 0.06 4 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.06 8 1 -0.03 -0.07 -0.06 -0.01 -0.02 -0.01 0.00 0.01 0.01 9 1 0.00 0.01 0.00 0.00 0.00 0.00 0.07 0.45 -0.09 10 1 0.00 0.00 0.01 -0.01 0.01 -0.04 0.25 -0.14 0.83 11 6 0.01 0.00 0.01 -0.06 -0.02 -0.05 0.00 0.00 0.00 12 1 -0.11 0.04 -0.05 0.60 -0.25 0.27 0.02 -0.01 0.01 13 1 -0.03 -0.07 -0.06 0.20 0.45 0.40 0.00 0.00 0.00 14 6 -0.02 0.08 0.04 0.00 0.01 0.01 0.00 0.00 0.00 15 1 0.47 -0.54 -0.01 0.08 -0.09 0.00 0.00 0.00 0.00 16 1 -0.25 -0.43 -0.43 -0.05 -0.08 -0.08 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2772.9905 2781.0318 2789.7259 Red. masses -- 1.0819 1.0554 1.0549 Frc consts -- 4.9017 4.8094 4.8370 IR Inten -- 157.5429 169.3997 124.2600 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 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.02 -0.04 -0.04 0.00 -0.01 -0.01 -0.02 -0.03 -0.03 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.07 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 7 6 0.01 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.02 0.04 0.04 -0.01 -0.02 -0.02 0.01 0.01 0.01 9 1 0.13 0.85 -0.17 -0.01 -0.06 0.01 0.01 0.07 -0.01 10 1 -0.13 0.07 -0.42 0.01 0.00 0.03 -0.02 0.01 -0.05 11 6 0.00 0.00 0.00 -0.01 0.03 0.01 -0.02 0.05 0.01 12 1 -0.03 0.01 -0.02 0.25 -0.09 0.12 0.52 -0.18 0.25 13 1 0.01 0.02 0.02 -0.12 -0.22 -0.21 -0.24 -0.44 -0.42 14 6 0.01 0.00 0.00 0.05 0.00 0.03 -0.02 0.00 -0.02 15 1 -0.05 0.06 0.00 -0.37 0.48 0.04 0.19 -0.24 -0.02 16 1 -0.02 -0.05 -0.05 -0.21 -0.46 -0.42 0.10 0.22 0.20 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 16 and mass 31.97207 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1329.864081611.098901861.93398 X 0.99513 -0.07517 0.06383 Y 0.07184 0.99601 0.05292 Z -0.06755 -0.04808 0.99656 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06513 0.05376 0.04652 Rotational constants (GHZ): 1.35709 1.12019 0.96928 Zero-point vibrational energy 353114.3 (Joules/Mol) 84.39634 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 80.13 159.90 255.46 325.77 422.03 (Kelvin) 435.61 497.01 523.32 564.65 640.88 677.17 736.99 808.63 884.24 889.58 907.05 1004.29 1080.96 1181.67 1205.13 1243.72 1341.00 1365.17 1391.09 1481.38 1490.14 1499.20 1526.53 1545.27 1570.98 1609.28 1648.78 1720.02 1724.50 1763.12 1810.18 1886.98 1888.69 1914.26 1943.51 2498.88 2576.72 2594.78 3892.67 3913.84 3918.79 3926.97 3967.97 3989.71 4001.28 4013.79 Zero-point correction= 0.134494 (Hartree/Particle) Thermal correction to Energy= 0.144087 Thermal correction to Enthalpy= 0.145031 Thermal correction to Gibbs Free Energy= 0.099665 Sum of electronic and zero-point Energies= 0.102135 Sum of electronic and thermal Energies= 0.111728 Sum of electronic and thermal Enthalpies= 0.112673 Sum of electronic and thermal Free Energies= 0.067306 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.416 37.974 95.482 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.768 Vibrational 88.639 32.013 24.449 Vibration 1 0.596 1.975 4.604 Vibration 2 0.607 1.940 3.249 Vibration 3 0.628 1.870 2.354 Vibration 4 0.650 1.801 1.907 Vibration 5 0.688 1.686 1.455 Vibration 6 0.694 1.668 1.402 Vibration 7 0.724 1.585 1.187 Vibration 8 0.737 1.547 1.106 Vibration 9 0.760 1.486 0.991 Vibration 10 0.805 1.371 0.810 Vibration 11 0.828 1.315 0.736 Vibration 12 0.867 1.223 0.628 Vibration 13 0.918 1.113 0.520 Vibration 14 0.974 1.001 0.425 Vibration 15 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.143692D-45 -45.842567 -105.556411 Total V=0 0.104786D+17 16.020305 36.888115 Vib (Bot) 0.234761D-59 -59.629374 -137.301708 Vib (Bot) 1 0.370954D+01 0.569320 1.310907 Vib (Bot) 2 0.184247D+01 0.265402 0.611110 Vib (Bot) 3 0.113218D+01 0.053916 0.124147 Vib (Bot) 4 0.871214D+00 -0.059875 -0.137868 Vib (Bot) 5 0.650760D+00 -0.186579 -0.429614 Vib (Bot) 6 0.627159D+00 -0.202622 -0.466555 Vib (Bot) 7 0.535675D+00 -0.271099 -0.624228 Vib (Bot) 8 0.502668D+00 -0.298719 -0.687825 Vib (Bot) 9 0.456655D+00 -0.340412 -0.783827 Vib (Bot) 10 0.386411D+00 -0.412950 -0.950852 Vib (Bot) 11 0.358184D+00 -0.445894 -1.026709 Vib (Bot) 12 0.317354D+00 -0.498456 -1.147736 Vib (Bot) 13 0.275995D+00 -0.559099 -1.287373 Vib (Bot) 14 0.239315D+00 -0.621029 -1.429973 Vib (Bot) 15 0.236949D+00 -0.625345 -1.439909 Vib (V=0) 0.171197D+03 2.233497 5.142818 Vib (V=0) 1 0.424308D+01 0.627681 1.445290 Vib (V=0) 2 0.240911D+01 0.381857 0.879259 Vib (V=0) 3 0.173767D+01 0.239968 0.552547 Vib (V=0) 4 0.150450D+01 0.177391 0.408459 Vib (V=0) 5 0.132066D+01 0.120792 0.278134 Vib (V=0) 6 0.130208D+01 0.114637 0.263961 Vib (V=0) 7 0.123277D+01 0.090881 0.209261 Vib (V=0) 8 0.120900D+01 0.082425 0.189790 Vib (V=0) 9 0.117715D+01 0.070832 0.163097 Vib (V=0) 10 0.113191D+01 0.053813 0.123909 Vib (V=0) 11 0.111506D+01 0.047297 0.108906 Vib (V=0) 12 0.109221D+01 0.038307 0.088204 Vib (V=0) 13 0.107112D+01 0.029836 0.068701 Vib (V=0) 14 0.105432D+01 0.022973 0.052897 Vib (V=0) 15 0.105330D+01 0.022554 0.051932 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.714979D+06 5.854293 13.480008 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034425 -0.000029734 -0.000034145 2 6 -0.000011343 0.000008571 -0.000000108 3 1 -0.000014978 0.000008324 0.000000017 4 6 -0.000016528 0.000058368 0.000021954 5 6 0.000011371 0.000036768 -0.000080621 6 6 -0.000042062 0.000018361 0.000052822 7 6 0.000011662 -0.000069358 0.000010397 8 1 0.000004447 -0.000008006 -0.000000366 9 1 0.000002481 0.000004406 0.000006578 10 1 0.000000291 -0.000005653 0.000001011 11 6 -0.000000699 -0.000002142 0.000004029 12 1 0.000001223 -0.000001555 0.000000594 13 1 -0.000000543 -0.000002185 -0.000003183 14 6 0.000006936 -0.000003754 0.000001769 15 1 -0.000001123 -0.000002896 0.000002407 16 1 -0.000000860 0.000002755 0.000000180 17 8 0.000016986 0.000004114 0.000040446 18 8 -0.000005793 -0.000011573 0.000009907 19 16 0.000004106 -0.000004811 -0.000033687 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080621 RMS 0.000022758 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000055158 RMS 0.000011022 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00220 0.00757 0.01020 0.01126 0.01405 Eigenvalues --- 0.01798 0.01973 0.02050 0.02262 0.02895 Eigenvalues --- 0.03560 0.03867 0.04373 0.04505 0.04941 Eigenvalues --- 0.05622 0.05752 0.08012 0.08482 0.08548 Eigenvalues --- 0.08720 0.09494 0.09669 0.09932 0.10451 Eigenvalues --- 0.10643 0.10689 0.13703 0.14379 0.15112 Eigenvalues --- 0.15567 0.16563 0.20018 0.25079 0.25909 Eigenvalues --- 0.26108 0.26826 0.26916 0.27072 0.27924 Eigenvalues --- 0.28085 0.28585 0.30258 0.32575 0.34552 Eigenvalues --- 0.36372 0.43394 0.48691 0.64536 0.77298 Eigenvalues --- 0.78146 Angle between quadratic step and forces= 71.66 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00035050 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80508 -0.00002 0.00000 -0.00006 -0.00006 2.80502 R2 2.85319 0.00004 0.00000 0.00011 0.00011 2.85330 R3 2.52336 0.00000 0.00000 0.00000 0.00000 2.52336 R4 2.88511 -0.00001 0.00000 -0.00007 -0.00007 2.88504 R5 2.51961 0.00000 0.00000 0.00001 0.00001 2.51962 R6 2.08720 0.00001 0.00000 -0.00001 -0.00001 2.08719 R7 2.82095 0.00005 0.00000 0.00014 0.00014 2.82109 R8 3.55104 0.00001 0.00000 0.00012 0.00012 3.55116 R9 2.86167 0.00006 0.00000 0.00022 0.00022 2.86189 R10 2.09456 0.00001 0.00000 0.00003 0.00003 2.09459 R11 2.72909 -0.00003 0.00000 -0.00018 -0.00018 2.72892 R12 2.53731 -0.00004 0.00000 -0.00007 -0.00007 2.53725 R13 2.03990 0.00000 0.00000 -0.00002 -0.00002 2.03988 R14 2.04666 0.00000 0.00000 0.00000 0.00000 2.04666 R15 2.04218 0.00000 0.00000 0.00000 0.00000 2.04219 R16 2.04071 0.00000 0.00000 -0.00001 -0.00001 2.04070 R17 2.04477 0.00000 0.00000 -0.00001 -0.00001 2.04475 R18 2.04290 0.00000 0.00000 -0.00001 -0.00001 2.04289 R19 3.21665 -0.00001 0.00000 -0.00009 -0.00009 3.21656 R20 2.75129 -0.00002 0.00000 -0.00004 -0.00004 2.75125 A1 1.96094 0.00001 0.00000 0.00010 0.00010 1.96104 A2 2.18229 -0.00001 0.00000 -0.00003 -0.00003 2.18226 A3 2.13990 0.00000 0.00000 -0.00007 -0.00007 2.13983 A4 1.96107 0.00000 0.00000 -0.00001 -0.00001 1.96106 A5 2.19185 0.00000 0.00000 0.00002 0.00002 2.19187 A6 2.13026 0.00000 0.00000 0.00000 0.00000 2.13025 A7 1.97229 0.00001 0.00000 0.00016 0.00016 1.97246 A8 1.92264 -0.00001 0.00000 -0.00006 -0.00006 1.92258 A9 1.81551 -0.00001 0.00000 -0.00011 -0.00011 1.81540 A10 1.98928 0.00000 0.00000 0.00006 0.00006 1.98935 A11 1.92103 0.00000 0.00000 -0.00005 -0.00005 1.92098 A12 1.82955 0.00000 0.00000 -0.00004 -0.00004 1.82951 A13 1.89822 0.00000 0.00000 -0.00013 -0.00013 1.89809 A14 1.99539 0.00000 0.00000 0.00003 0.00003 1.99541 A15 1.89114 0.00001 0.00000 0.00019 0.00019 1.89132 A16 2.00222 0.00000 0.00000 -0.00006 -0.00006 2.00216 A17 1.86396 -0.00001 0.00000 -0.00007 -0.00007 1.86389 A18 1.80324 0.00000 0.00000 0.00008 0.00008 1.80332 A19 2.00670 0.00000 0.00000 0.00000 0.00000 2.00670 A20 2.07735 0.00000 0.00000 0.00002 0.00002 2.07737 A21 2.19881 -0.00001 0.00000 -0.00001 -0.00001 2.19880 A22 2.02634 0.00000 0.00000 0.00004 0.00004 2.02638 A23 2.07126 0.00001 0.00000 -0.00001 -0.00001 2.07125 A24 2.18557 0.00000 0.00000 -0.00003 -0.00003 2.18553 A25 2.15409 0.00000 0.00000 -0.00001 -0.00001 2.15408 A26 2.15739 0.00000 0.00000 -0.00001 -0.00001 2.15738 A27 1.97158 0.00000 0.00000 0.00001 0.00001 1.97159 A28 2.15355 0.00000 0.00000 0.00000 0.00000 2.15355 A29 2.15653 0.00000 0.00000 0.00000 0.00000 2.15653 A30 1.97305 0.00000 0.00000 0.00000 0.00000 1.97305 A31 2.03434 0.00002 0.00000 0.00012 0.00012 2.03446 A32 1.69173 -0.00001 0.00000 -0.00001 -0.00001 1.69172 A33 1.86861 0.00001 0.00000 0.00000 0.00000 1.86861 A34 1.94237 0.00000 0.00000 0.00006 0.00006 1.94242 D1 0.00183 0.00000 0.00000 0.00043 0.00043 0.00226 D2 3.13995 0.00000 0.00000 0.00075 0.00075 3.14070 D3 -3.12834 0.00000 0.00000 0.00037 0.00037 -3.12797 D4 0.00977 0.00000 0.00000 0.00069 0.00069 0.01046 D5 3.12054 0.00000 0.00000 -0.00014 -0.00014 3.12040 D6 0.87312 0.00000 0.00000 -0.00031 -0.00031 0.87282 D7 -1.07950 0.00001 0.00000 -0.00018 -0.00018 -1.07968 D8 -0.03215 0.00001 0.00000 -0.00008 -0.00008 -0.03223 D9 -2.27956 0.00000 0.00000 -0.00025 -0.00025 -2.27981 D10 2.05100 0.00001 0.00000 -0.00012 -0.00012 2.05088 D11 0.00917 0.00000 0.00000 0.00000 0.00000 0.00917 D12 3.13182 0.00000 0.00000 -0.00005 -0.00005 3.13177 D13 -3.11989 0.00000 0.00000 -0.00007 -0.00007 -3.11996 D14 0.00276 0.00000 0.00000 -0.00011 -0.00011 0.00265 D15 -0.87956 0.00000 0.00000 -0.00034 -0.00034 -0.87990 D16 3.14065 0.00000 0.00000 -0.00016 -0.00016 3.14049 D17 1.14044 -0.00001 0.00000 -0.00040 -0.00040 1.14004 D18 2.26537 0.00000 0.00000 -0.00065 -0.00065 2.26472 D19 0.00239 0.00000 0.00000 -0.00047 -0.00047 0.00193 D20 -1.99782 -0.00001 0.00000 -0.00070 -0.00070 -1.99852 D21 -0.00175 0.00000 0.00000 -0.00005 -0.00005 -0.00180 D22 -3.13001 0.00000 0.00000 -0.00006 -0.00006 -3.13007 D23 3.13605 0.00000 0.00000 0.00030 0.00030 3.13635 D24 0.00779 0.00000 0.00000 0.00029 0.00029 0.00808 D25 -0.88547 0.00001 0.00000 0.00007 0.00007 -0.88539 D26 2.24978 0.00001 0.00000 0.00009 0.00009 2.24987 D27 -3.12360 -0.00001 0.00000 -0.00015 -0.00015 -3.12375 D28 0.01165 0.00000 0.00000 -0.00013 -0.00013 0.01152 D29 1.05805 -0.00001 0.00000 -0.00010 -0.00010 1.05795 D30 -2.08989 -0.00001 0.00000 -0.00008 -0.00008 -2.08997 D31 1.08110 -0.00001 0.00000 -0.00008 -0.00008 1.08102 D32 -0.92302 -0.00001 0.00000 -0.00014 -0.00014 -0.92316 D33 -3.08437 0.00000 0.00000 0.00002 0.00002 -3.08435 D34 1.19468 0.00000 0.00000 -0.00004 -0.00004 1.19465 D35 -0.93811 0.00000 0.00000 0.00005 0.00005 -0.93807 D36 -2.94224 0.00000 0.00000 -0.00001 -0.00001 -2.94225 D37 0.92813 0.00000 0.00000 0.00009 0.00009 0.92822 D38 -2.23907 0.00001 0.00000 0.00026 0.00026 -2.23882 D39 -3.09585 0.00000 0.00000 -0.00004 -0.00004 -3.09590 D40 0.02013 0.00000 0.00000 0.00012 0.00012 0.02025 D41 -1.10933 0.00000 0.00000 -0.00002 -0.00002 -1.10935 D42 2.00666 0.00000 0.00000 0.00014 0.00014 2.00680 D43 -0.99938 0.00000 0.00000 0.00012 0.00012 -0.99926 D44 1.04278 0.00000 0.00000 0.00002 0.00002 1.04280 D45 -3.12237 0.00000 0.00000 -0.00005 -0.00005 -3.12242 D46 -0.03637 0.00000 0.00000 0.00007 0.00007 -0.03630 D47 3.11204 0.00000 0.00000 0.00004 0.00004 3.11209 D48 3.13290 0.00000 0.00000 -0.00011 -0.00011 3.13279 D49 -0.00188 0.00000 0.00000 -0.00014 -0.00014 -0.00201 D50 -0.06214 -0.00001 0.00000 -0.00004 -0.00004 -0.06218 D51 1.88186 0.00000 0.00000 -0.00003 -0.00003 1.88183 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001636 0.001800 YES RMS Displacement 0.000350 0.001200 YES Predicted change in Energy=-3.459108D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4844 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5098 -DE/DX = 0.0 ! ! R3 R(1,11) 1.3353 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5267 -DE/DX = 0.0 ! ! R5 R(2,14) 1.3333 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1045 -DE/DX = 0.0 ! ! R7 R(4,7) 1.4928 -DE/DX = 0.0 ! ! R8 R(4,19) 1.8791 -DE/DX = 0.0 ! ! R9 R(5,6) 1.5143 -DE/DX = 0.0001 ! ! R10 R(5,8) 1.1084 -DE/DX = 0.0 ! ! R11 R(5,17) 1.4442 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3427 -DE/DX = 0.0 ! ! R13 R(6,9) 1.0795 -DE/DX = 0.0 ! ! R14 R(7,10) 1.083 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0807 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0799 -DE/DX = 0.0 ! ! R17 R(14,15) 1.082 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0811 -DE/DX = 0.0 ! ! R19 R(17,19) 1.7022 -DE/DX = 0.0 ! ! R20 R(18,19) 1.4559 -DE/DX = 0.0 ! ! A1 A(2,1,4) 112.3535 -DE/DX = 0.0 ! ! A2 A(2,1,11) 125.0362 -DE/DX = 0.0 ! ! A3 A(4,1,11) 122.607 -DE/DX = 0.0 ! ! A4 A(1,2,5) 112.3612 -DE/DX = 0.0 ! ! A5 A(1,2,14) 125.5838 -DE/DX = 0.0 ! ! A6 A(5,2,14) 122.0547 -DE/DX = 0.0 ! ! A7 A(1,4,3) 113.0041 -DE/DX = 0.0 ! ! A8 A(1,4,7) 110.1592 -DE/DX = 0.0 ! ! A9 A(1,4,19) 104.0213 -DE/DX = 0.0 ! ! A10 A(3,4,7) 113.9774 -DE/DX = 0.0 ! ! A11 A(3,4,19) 110.0667 -DE/DX = 0.0 ! ! A12 A(7,4,19) 104.8253 -DE/DX = 0.0 ! ! A13 A(2,5,6) 108.7601 -DE/DX = 0.0 ! ! A14 A(2,5,8) 114.3273 -DE/DX = 0.0 ! ! A15 A(2,5,17) 108.3542 -DE/DX = 0.0 ! ! A16 A(6,5,8) 114.719 -DE/DX = 0.0 ! ! A17 A(6,5,17) 106.7972 -DE/DX = 0.0 ! ! A18 A(8,5,17) 103.318 -DE/DX = 0.0 ! ! A19 A(5,6,7) 114.9753 -DE/DX = 0.0 ! ! A20 A(5,6,9) 119.0237 -DE/DX = 0.0 ! ! A21 A(7,6,9) 125.9827 -DE/DX = 0.0 ! ! A22 A(4,7,6) 116.1008 -DE/DX = 0.0 ! ! A23 A(4,7,10) 118.6742 -DE/DX = 0.0 ! ! A24 A(6,7,10) 125.2238 -DE/DX = 0.0 ! ! A25 A(1,11,12) 123.4201 -DE/DX = 0.0 ! ! A26 A(1,11,13) 123.6091 -DE/DX = 0.0 ! ! A27 A(12,11,13) 112.963 -DE/DX = 0.0 ! ! A28 A(2,14,15) 123.389 -DE/DX = 0.0 ! ! A29 A(2,14,16) 123.5599 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.0472 -DE/DX = 0.0 ! ! A31 A(5,17,19) 116.5592 -DE/DX = 0.0 ! ! A32 A(4,19,17) 96.929 -DE/DX = 0.0 ! ! A33 A(4,19,18) 107.0637 -DE/DX = 0.0 ! ! A34 A(17,19,18) 111.2894 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) 0.1051 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 179.9057 -DE/DX = 0.0 ! ! D3 D(11,1,2,5) -179.2409 -DE/DX = 0.0 ! ! D4 D(11,1,2,14) 0.5597 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 178.7937 -DE/DX = 0.0 ! ! D6 D(2,1,4,7) 50.0263 -DE/DX = 0.0 ! ! D7 D(2,1,4,19) -61.8509 -DE/DX = 0.0 ! ! D8 D(11,1,4,3) -1.842 -DE/DX = 0.0 ! ! D9 D(11,1,4,7) -130.6093 -DE/DX = 0.0 ! ! D10 D(11,1,4,19) 117.5134 -DE/DX = 0.0 ! ! D11 D(2,1,11,12) 0.5254 -DE/DX = 0.0 ! ! D12 D(2,1,11,13) 179.4401 -DE/DX = 0.0 ! ! D13 D(4,1,11,12) -178.7566 -DE/DX = 0.0 ! ! D14 D(4,1,11,13) 0.1581 -DE/DX = 0.0 ! ! D15 D(1,2,5,6) -50.3949 -DE/DX = 0.0 ! ! D16 D(1,2,5,8) 179.946 -DE/DX = 0.0 ! ! D17 D(1,2,5,17) 65.3422 -DE/DX = 0.0 ! ! D18 D(14,2,5,6) 129.7963 -DE/DX = 0.0 ! ! D19 D(14,2,5,8) 0.1372 -DE/DX = 0.0 ! ! D20 D(14,2,5,17) -114.4665 -DE/DX = 0.0 ! ! D21 D(1,2,14,15) -0.1 -DE/DX = 0.0 ! ! D22 D(1,2,14,16) -179.3364 -DE/DX = 0.0 ! ! D23 D(5,2,14,15) 179.6825 -DE/DX = 0.0 ! ! D24 D(5,2,14,16) 0.4461 -DE/DX = 0.0 ! ! D25 D(1,4,7,6) -50.7334 -DE/DX = 0.0 ! ! D26 D(1,4,7,10) 128.9029 -DE/DX = 0.0 ! ! D27 D(3,4,7,6) -178.969 -DE/DX = 0.0 ! ! D28 D(3,4,7,10) 0.6674 -DE/DX = 0.0 ! ! D29 D(19,4,7,6) 60.6219 -DE/DX = 0.0 ! ! D30 D(19,4,7,10) -119.7417 -DE/DX = 0.0 ! ! D31 D(1,4,19,17) 61.9427 -DE/DX = 0.0 ! ! D32 D(1,4,19,18) -52.8853 -DE/DX = 0.0 ! ! D33 D(3,4,19,17) -176.7217 -DE/DX = 0.0 ! ! D34 D(3,4,19,18) 68.4504 -DE/DX = 0.0 ! ! D35 D(7,4,19,17) -53.75 -DE/DX = 0.0 ! ! D36 D(7,4,19,18) -168.5779 -DE/DX = 0.0 ! ! D37 D(2,5,6,7) 53.178 -DE/DX = 0.0 ! ! D38 D(2,5,6,9) -128.2893 -DE/DX = 0.0 ! ! D39 D(8,5,6,7) -177.3793 -DE/DX = 0.0 ! ! D40 D(8,5,6,9) 1.1534 -DE/DX = 0.0 ! ! D41 D(17,5,6,7) -63.5598 -DE/DX = 0.0 ! ! D42 D(17,5,6,9) 114.9729 -DE/DX = 0.0 ! ! D43 D(2,5,17,19) -57.26 -DE/DX = 0.0 ! ! D44 D(6,5,17,19) 59.7467 -DE/DX = 0.0 ! ! D45 D(8,5,17,19) -178.8986 -DE/DX = 0.0 ! ! D46 D(5,6,7,4) -2.0837 -DE/DX = 0.0 ! ! D47 D(5,6,7,10) 178.3068 -DE/DX = 0.0 ! ! D48 D(9,6,7,4) 179.5019 -DE/DX = 0.0 ! ! D49 D(9,6,7,10) -0.1076 -DE/DX = 0.0 ! ! D50 D(5,17,19,4) -3.5602 -DE/DX = 0.0 ! ! 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EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 21 17:56:21 2018.