Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5600. 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 22-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 3\ internal-diels-alder-p1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=f ull ---------------------------------------------------------------------- 1/14=-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=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-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 -1.42415 0.69659 0. C 0.10208 0.69659 0. C -0.76842 3.10473 0. C -1.94189 2.12884 0.00078 H -1.14951 4.15898 0.00003 H 0.48316 -0.35766 0. O 0.08222 2.86051 -1.24345 S 0.60058 1.4285 -1.24306 O 1.45365 0.84493 -2.28779 H -2.97451 2.40918 0.00174 H -2.03884 -0.17922 -0.00048 C 0.08351 2.86098 1.24265 C 0.6007 1.42854 1.24298 C 0.34469 3.77791 2.20577 H 0.95473 3.51816 3.04558 H -0.06053 4.765 2.12612 C 1.38662 0.8831 2.20287 H 1.7932 -0.09808 2.07294 H 1.6013 1.43552 3.09373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5262 estimate D2E/DX2 ! ! R2 R(1,4) 1.5229 estimate D2E/DX2 ! ! R3 R(1,11) 1.07 estimate D2E/DX2 ! ! R4 R(2,6) 1.121 estimate D2E/DX2 ! ! R5 R(2,8) 1.5262 estimate D2E/DX2 ! ! R6 R(2,13) 1.5262 estimate D2E/DX2 ! ! R7 R(3,4) 1.5262 estimate D2E/DX2 ! ! R8 R(3,5) 1.121 estimate D2E/DX2 ! ! R9 R(3,7) 1.5262 estimate D2E/DX2 ! ! R10 R(3,12) 1.5262 estimate D2E/DX2 ! ! R11 R(4,10) 1.07 estimate D2E/DX2 ! ! R12 R(7,8) 1.5229 estimate D2E/DX2 ! ! R13 R(8,9) 1.4696 estimate D2E/DX2 ! ! R14 R(12,13) 1.523 estimate D2E/DX2 ! ! R15 R(12,14) 1.3552 estimate D2E/DX2 ! ! R16 R(13,17) 1.3552 estimate D2E/DX2 ! ! R17 R(14,15) 1.07 estimate D2E/DX2 ! ! R18 R(14,16) 1.07 estimate D2E/DX2 ! ! R19 R(17,18) 1.07 estimate D2E/DX2 ! ! R20 R(17,19) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,4) 109.8743 estimate D2E/DX2 ! ! A2 A(2,1,11) 125.0628 estimate D2E/DX2 ! ! A3 A(4,1,11) 125.0628 estimate D2E/DX2 ! ! A4 A(1,2,6) 109.8732 estimate D2E/DX2 ! ! A5 A(1,2,8) 109.0637 estimate D2E/DX2 ! ! A6 A(1,2,13) 109.0686 estimate D2E/DX2 ! ! A7 A(6,2,8) 109.8745 estimate D2E/DX2 ! ! A8 A(6,2,13) 109.8744 estimate D2E/DX2 ! ! A9 A(8,2,13) 109.0639 estimate D2E/DX2 ! ! A10 A(4,3,5) 109.8742 estimate D2E/DX2 ! ! A11 A(4,3,7) 109.0642 estimate D2E/DX2 ! ! A12 A(4,3,12) 109.0651 estimate D2E/DX2 ! ! A13 A(5,3,7) 109.8752 estimate D2E/DX2 ! ! A14 A(5,3,12) 109.8724 estimate D2E/DX2 ! ! A15 A(7,3,12) 109.0672 estimate D2E/DX2 ! ! A16 A(1,4,3) 109.8736 estimate D2E/DX2 ! ! A17 A(1,4,10) 125.0632 estimate D2E/DX2 ! ! A18 A(3,4,10) 125.0632 estimate D2E/DX2 ! ! A19 A(3,7,8) 109.8742 estimate D2E/DX2 ! ! A20 A(2,8,7) 109.8738 estimate D2E/DX2 ! ! A21 A(2,8,9) 125.3214 estimate D2E/DX2 ! ! A22 A(7,8,9) 124.8048 estimate D2E/DX2 ! ! A23 A(3,12,13) 109.8738 estimate D2E/DX2 ! ! A24 A(3,12,14) 125.3211 estimate D2E/DX2 ! ! A25 A(13,12,14) 124.8052 estimate D2E/DX2 ! ! A26 A(2,13,12) 109.8743 estimate D2E/DX2 ! ! A27 A(2,13,17) 124.9802 estimate D2E/DX2 ! ! A28 A(12,13,17) 125.1455 estimate D2E/DX2 ! ! A29 A(12,14,15) 120.2269 estimate D2E/DX2 ! ! A30 A(12,14,16) 119.8865 estimate D2E/DX2 ! ! A31 A(15,14,16) 119.8865 estimate D2E/DX2 ! ! A32 A(13,17,18) 120.2269 estimate D2E/DX2 ! ! A33 A(13,17,19) 119.8865 estimate D2E/DX2 ! ! A34 A(18,17,19) 119.8865 estimate D2E/DX2 ! ! D1 D(4,1,2,6) 179.9686 estimate D2E/DX2 ! ! D2 D(4,1,2,8) -59.542 estimate D2E/DX2 ! ! D3 D(4,1,2,13) 59.4764 estimate D2E/DX2 ! ! D4 D(11,1,2,6) -0.0314 estimate D2E/DX2 ! ! D5 D(11,1,2,8) 120.458 estimate D2E/DX2 ! ! D6 D(11,1,2,13) -120.5236 estimate D2E/DX2 ! ! D7 D(2,1,4,3) 0.0524 estimate D2E/DX2 ! ! D8 D(2,1,4,10) -179.9476 estimate D2E/DX2 ! ! D9 D(11,1,4,3) -179.9476 estimate D2E/DX2 ! ! D10 D(11,1,4,10) 0.0524 estimate D2E/DX2 ! ! D11 D(1,2,8,7) 59.4798 estimate D2E/DX2 ! ! D12 D(1,2,8,9) -120.5202 estimate D2E/DX2 ! ! D13 D(6,2,8,7) 179.9683 estimate D2E/DX2 ! ! D14 D(6,2,8,9) -0.0317 estimate D2E/DX2 ! ! D15 D(13,2,8,7) -59.5415 estimate D2E/DX2 ! ! D16 D(13,2,8,9) 120.4584 estimate D2E/DX2 ! ! D17 D(1,2,13,12) -59.5342 estimate D2E/DX2 ! ! D18 D(1,2,13,17) 120.4658 estimate D2E/DX2 ! ! D19 D(6,2,13,12) 179.9743 estimate D2E/DX2 ! ! D20 D(6,2,13,17) -0.0257 estimate D2E/DX2 ! ! D21 D(8,2,13,12) 59.4841 estimate D2E/DX2 ! ! D22 D(8,2,13,17) -120.5159 estimate D2E/DX2 ! ! D23 D(5,3,4,1) 179.9705 estimate D2E/DX2 ! ! D24 D(5,3,4,10) -0.0295 estimate D2E/DX2 ! ! D25 D(7,3,4,1) 59.4794 estimate D2E/DX2 ! ! D26 D(7,3,4,10) -120.5206 estimate D2E/DX2 ! ! D27 D(12,3,4,1) -59.5413 estimate D2E/DX2 ! ! D28 D(12,3,4,10) 120.4587 estimate D2E/DX2 ! ! D29 D(4,3,7,8) -59.5417 estimate D2E/DX2 ! ! D30 D(5,3,7,8) 179.9679 estimate D2E/DX2 ! ! D31 D(12,3,7,8) 59.4778 estimate D2E/DX2 ! ! D32 D(4,3,12,13) 59.4837 estimate D2E/DX2 ! ! D33 D(4,3,12,14) -120.5164 estimate D2E/DX2 ! ! D34 D(5,3,12,13) 179.973 estimate D2E/DX2 ! ! D35 D(5,3,12,14) -0.0271 estimate D2E/DX2 ! ! D36 D(7,3,12,13) -59.5352 estimate D2E/DX2 ! ! D37 D(7,3,12,14) 120.4647 estimate D2E/DX2 ! ! D38 D(3,7,8,2) 0.0517 estimate D2E/DX2 ! ! D39 D(3,7,8,9) -179.9483 estimate D2E/DX2 ! ! D40 D(3,12,13,2) 0.0447 estimate D2E/DX2 ! ! D41 D(3,12,13,17) -179.9552 estimate D2E/DX2 ! ! D42 D(14,12,13,2) -179.9553 estimate D2E/DX2 ! ! D43 D(14,12,13,17) 0.0448 estimate D2E/DX2 ! ! D44 D(3,12,14,15) -180.0 estimate D2E/DX2 ! ! D45 D(3,12,14,16) 0.0 estimate D2E/DX2 ! ! D46 D(13,12,14,15) 0.0 estimate D2E/DX2 ! ! D47 D(13,12,14,16) 180.0 estimate D2E/DX2 ! ! D48 D(2,13,17,18) 6.6892 estimate D2E/DX2 ! ! D49 D(2,13,17,19) -173.3108 estimate D2E/DX2 ! ! D50 D(12,13,17,18) -173.3109 estimate D2E/DX2 ! ! D51 D(12,13,17,19) 6.6891 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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 -1.424149 0.696594 0.000000 2 6 0 0.102084 0.696594 0.000000 3 6 0 -0.768422 3.104725 0.000000 4 6 0 -1.941887 2.128836 0.000781 5 1 0 -1.149510 4.158980 0.000032 6 1 0 0.483160 -0.357657 0.000002 7 8 0 0.082217 2.860512 -1.243446 8 16 0 0.600581 1.428499 -1.243064 9 8 0 1.453645 0.844928 -2.287789 10 1 0 -2.974508 2.409178 0.001735 11 1 0 -2.038836 -0.179224 -0.000478 12 6 0 0.083509 2.860981 1.242648 13 6 0 0.600700 1.428539 1.242975 14 6 0 0.344688 3.777908 2.205767 15 1 0 0.954735 3.518164 3.045575 16 1 0 -0.060534 4.765000 2.126119 17 6 0 1.386621 0.883100 2.202867 18 1 0 1.793205 -0.098077 2.072941 19 1 0 1.601298 1.435520 3.093734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526233 0.000000 3 C 2.495811 2.560640 0.000000 4 C 1.522948 2.495824 1.526231 0.000000 5 H 3.473261 3.681658 1.121018 2.179300 0.000000 6 H 2.179283 1.121010 3.681650 3.473255 4.802668 7 O 2.915105 2.495815 1.526232 2.486051 2.179314 8 S 2.486046 1.526235 2.495819 2.915779 3.473274 9 O 3.679359 2.661334 3.908740 4.291341 4.795152 10 H 2.310100 3.521132 2.313138 1.070000 2.528326 11 H 1.070000 2.313137 3.521119 2.310096 4.428422 12 C 2.915781 2.495815 1.526228 2.486061 2.179273 13 C 2.486110 1.526220 2.495813 2.915169 3.473248 14 C 4.181948 3.797204 2.560781 3.579082 2.691303 15 H 4.784963 4.238372 3.523596 4.426219 3.756837 16 H 4.788710 4.593337 2.788906 3.873745 2.464421 17 C 3.576008 2.556842 3.799006 4.180909 4.692103 18 H 3.908957 2.790784 4.595319 4.817042 5.574859 19 H 4.389821 3.516368 4.239458 4.754072 4.955317 6 7 8 9 10 6 H 0.000000 7 O 3.473259 0.000000 8 S 2.179301 1.522945 0.000000 9 O 2.760804 2.652178 1.469600 0.000000 10 H 4.428414 3.331329 3.910565 5.224686 0.000000 11 H 2.528301 3.909455 3.330964 4.298617 2.752329 12 C 3.473258 2.486094 2.915156 4.290190 3.330985 13 C 2.179287 2.915761 2.486039 3.678915 3.909533 14 C 4.689079 3.578768 4.180866 5.479435 4.212867 15 H 4.951755 4.426002 4.783780 5.986641 5.092520 16 H 5.572933 3.873166 4.787557 6.094447 4.307452 17 C 2.684833 4.181949 3.576277 4.491318 5.117943 18 H 2.465902 4.762263 3.840400 4.474430 5.771249 19 H 3.746584 4.811376 4.450764 5.415847 5.607715 11 12 13 14 15 11 H 0.000000 12 C 3.910571 0.000000 13 C 3.331401 1.522950 0.000000 14 C 5.119336 1.355200 2.551870 0.000000 15 H 5.648945 2.107479 2.782308 1.070000 0.000000 16 H 5.734234 2.103938 3.514134 1.070000 1.852234 17 C 4.209159 2.555804 1.355200 3.076612 2.800044 18 H 4.357773 3.516884 2.107479 4.139940 3.837480 19 H 5.043028 2.786062 2.103938 2.802558 2.181231 16 17 18 19 16 H 0.000000 17 C 4.143585 0.000000 18 H 5.204680 1.070000 0.000000 19 H 3.844918 1.070000 1.852234 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 0.362478 -0.446972 1.833823 2 6 0 0.510475 0.651801 0.784927 3 6 0 -0.579103 -1.413579 -0.265741 4 6 0 -0.286257 -1.675087 1.209126 5 1 0 -1.056137 -2.317762 -0.725712 6 1 0 0.987476 1.555985 1.244911 7 8 0 0.728812 -1.094540 -0.984739 8 16 0 1.376461 0.134300 -0.360348 9 8 0 2.646710 0.728026 -0.800440 10 1 0 -0.504268 -2.585643 1.727064 11 1 0 0.668875 -0.366432 2.855847 12 6 0 -1.517524 -0.215659 -0.382901 13 6 0 -0.869759 1.012573 0.242577 14 6 0 -2.745137 -0.235197 -0.956620 15 1 0 -3.336356 0.655836 -0.994306 16 1 0 -3.124482 -1.144778 -1.373344 17 6 0 -1.433173 2.243325 0.308775 18 1 0 -0.866806 3.076318 0.669677 19 1 0 -2.447867 2.382551 -0.000924 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5510287 1.0107655 0.8832928 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.684984301518 -0.844653976786 3.465422732428 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 0.964658690150 1.231724923904 1.483296207707 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.094345451546 -2.671276574758 -0.502178372257 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -0.540947549898 -3.165455826196 2.284917766919 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -1.995809000537 -4.379934759453 -1.371397806887 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 1.866058832525 2.940384964205 2.352541636165 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 O7 Shell 7 SP 6 bf 19 - 22 1.377254950215 -2.068380429577 -1.860887820307 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 S8 Shell 8 SPD 6 bf 23 - 31 2.601135143253 0.253790904522 -0.680959054450 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O9 Shell 9 SP 6 bf 32 - 35 5.001557860923 1.375770220303 -1.512612986583 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 H10 Shell 10 S 6 bf 36 - 36 -0.952927704152 -4.886157529226 3.263677236631 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 37 - 37 1.263990717009 -0.692455924466 5.396769276803 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 C12 Shell 12 SP 6 bf 38 - 41 -2.867704794077 -0.407537218228 -0.723578221699 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 C13 Shell 13 SP 6 bf 42 - 45 -1.643607251628 1.913485909639 0.458403819153 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 C14 Shell 14 SP 6 bf 46 - 49 -5.187556199728 -0.444458530196 -1.807749006695 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 50 - 50 -6.304798451668 1.239349660963 -1.878965916105 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 51 - 51 -5.904416198477 -2.163317547651 -2.595243477159 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C17 Shell 17 SP 6 bf 52 - 55 -2.708304839730 4.239269672407 0.583499961184 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -1.638026749307 5.813399255088 1.265506568765 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -4.625797656913 4.502368803660 -0.001745512339 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.6187066169 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) = 0.135487560932 A.U. after 23 cycles NFock= 22 Conv=0.41D-08 -V/T= 1.0039 ********************************************************************** 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 -- -1.18935 -1.08116 -1.05492 -1.00483 -0.98022 Alpha occ. eigenvalues -- -0.91123 -0.85488 -0.79013 -0.77529 -0.71150 Alpha occ. eigenvalues -- -0.65038 -0.63512 -0.61189 -0.60387 -0.56293 Alpha occ. eigenvalues -- -0.53998 -0.53106 -0.52096 -0.50807 -0.49053 Alpha occ. eigenvalues -- -0.48449 -0.46672 -0.44878 -0.42755 -0.40813 Alpha occ. eigenvalues -- -0.40101 -0.36794 -0.35596 -0.24948 Alpha virt. eigenvalues -- -0.02477 -0.01067 -0.00570 0.04290 0.05395 Alpha virt. eigenvalues -- 0.09276 0.10318 0.11652 0.12705 0.13161 Alpha virt. eigenvalues -- 0.13590 0.13853 0.15317 0.17763 0.18315 Alpha virt. eigenvalues -- 0.18918 0.19843 0.20785 0.20902 0.21423 Alpha virt. eigenvalues -- 0.21645 0.21782 0.22553 0.29430 0.31877 Alpha virt. eigenvalues -- 0.33062 0.33293 0.35202 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18935 -1.08116 -1.05492 -1.00483 -0.98022 1 1 C 1S 0.20118 -0.06197 -0.11995 -0.23888 -0.22388 2 1PX 0.00146 0.03612 0.01337 -0.01817 0.02718 3 1PY 0.03857 0.02802 -0.04873 -0.05106 0.06752 4 1PZ -0.11636 0.02520 0.03414 0.05297 0.04706 5 2 C 1S 0.42513 0.04493 -0.25562 -0.31307 -0.00867 6 1PX 0.01587 0.12392 0.07090 -0.02481 -0.06588 7 1PY -0.08650 0.03427 -0.05081 0.03585 0.12182 8 1PZ -0.10584 -0.04105 -0.01156 -0.04668 -0.06263 9 3 C 1S 0.21318 -0.25784 0.02087 0.16633 -0.32064 10 1PX 0.07191 -0.01852 0.14648 -0.07747 0.07883 11 1PY 0.09187 -0.04819 -0.01581 0.04317 0.01674 12 1PZ 0.02048 0.00264 -0.06850 -0.06714 -0.10072 13 4 C 1S 0.14357 -0.13668 -0.04406 -0.06006 -0.33312 14 1PX 0.02396 0.00809 0.01367 -0.04960 0.00765 15 1PY 0.07620 -0.03296 -0.03307 -0.04845 -0.05010 16 1PZ -0.05198 0.05815 -0.01653 -0.05422 0.05685 17 5 H 1S 0.04809 -0.09320 -0.00052 0.09216 -0.14456 18 6 H 1S 0.13610 0.05006 -0.12272 -0.13109 0.02133 19 7 O 1S 0.36500 -0.21981 0.63235 0.17277 0.27281 20 1PX -0.01401 0.11555 0.02260 -0.01600 0.08593 21 1PY 0.13628 0.03473 0.09016 0.01485 0.07237 22 1PZ 0.13454 -0.05083 0.07945 -0.00861 -0.02490 23 8 S 1S 0.53409 0.37406 0.10725 0.03584 0.02341 24 1PX -0.14106 0.28455 -0.03659 0.16005 -0.06997 25 1PY -0.03503 0.19102 -0.22659 -0.02140 -0.07163 26 1PZ 0.07676 -0.03375 -0.15122 -0.18346 -0.07791 27 1D 0 -0.01085 -0.01883 -0.01736 -0.02800 -0.00610 28 1D+1 -0.03004 -0.04031 0.02476 0.00520 0.01659 29 1D-1 0.02783 -0.00675 0.02010 -0.00998 0.02190 30 1D+2 0.00970 0.03508 -0.02211 0.01187 -0.01852 31 1D-2 0.03206 0.03644 0.03942 0.03763 0.00159 32 9 O 1S 0.11004 0.60204 -0.02318 0.33955 -0.11251 33 1PX -0.10277 -0.22294 -0.00273 -0.08150 0.01708 34 1PY -0.04066 -0.09163 -0.03176 -0.05189 0.00325 35 1PZ 0.04261 0.09179 -0.02201 0.00875 -0.02362 36 10 H 1S 0.02949 -0.04110 -0.01332 -0.01592 -0.12751 37 11 H 1S 0.05026 -0.01288 -0.04319 -0.09346 -0.08013 38 12 C 1S 0.16950 -0.23450 -0.23850 0.41369 -0.13588 39 1PX 0.08733 -0.02571 0.03297 -0.14084 -0.00674 40 1PY 0.00600 0.02314 -0.07387 -0.01766 0.17673 41 1PZ 0.03272 -0.00644 -0.02623 -0.07794 0.01413 42 13 C 1S 0.24011 -0.13436 -0.36936 0.05605 0.32412 43 1PX 0.09079 0.04076 0.01443 -0.16456 -0.06498 44 1PY -0.06616 0.04624 -0.03309 -0.02085 0.21891 45 1PZ 0.00467 0.01625 -0.01152 -0.08910 0.00549 46 14 C 1S 0.03604 -0.12817 -0.17265 0.44433 -0.09527 47 1PX 0.03276 -0.05906 -0.05976 0.11988 -0.03894 48 1PY 0.00166 0.00326 -0.02130 0.00128 0.05790 49 1PZ 0.01374 -0.02670 -0.03855 0.05452 -0.01006 50 15 H 1S 0.01205 -0.04556 -0.07796 0.17835 -0.00242 51 16 H 1S 0.01122 -0.04883 -0.05600 0.17740 -0.06175 52 17 C 1S 0.07027 -0.06440 -0.27115 0.08959 0.46112 53 1PX 0.03402 -0.00099 -0.04614 -0.03799 0.05334 54 1PY -0.04650 0.03812 0.10278 -0.03693 -0.09576 55 1PZ -0.00076 0.00591 0.00415 -0.02755 -0.00693 56 18 H 1S 0.02842 -0.01545 -0.10242 0.01265 0.19074 57 19 H 1S 0.01860 -0.03055 -0.10427 0.06848 0.18399 6 7 8 9 10 O O O O O Eigenvalues -- -0.91123 -0.85488 -0.79013 -0.77529 -0.71150 1 1 C 1S 0.08200 0.48732 0.19498 -0.17900 -0.22345 2 1PX -0.07597 -0.00186 -0.05232 -0.07694 -0.10398 3 1PY -0.13308 -0.08848 0.00137 -0.21695 -0.07075 4 1PZ 0.00444 0.06686 0.04584 -0.06451 -0.09382 5 2 C 1S -0.20646 -0.05546 -0.06982 -0.22064 0.13525 6 1PX -0.11542 0.03495 -0.25513 0.03398 -0.18107 7 1PY 0.00709 -0.11570 -0.07197 -0.10384 0.22426 8 1PZ 0.05432 0.20389 0.06755 -0.25891 -0.09564 9 3 C 1S 0.30245 -0.28897 -0.21627 -0.12746 -0.10181 10 1PX 0.05429 0.07106 -0.01622 -0.07717 0.13966 11 1PY -0.07327 -0.04758 0.19661 0.03018 -0.15482 12 1PZ 0.09930 0.08476 0.00407 0.24196 0.10723 13 4 C 1S 0.37065 0.25272 -0.08171 0.29676 0.28336 14 1PX -0.01744 0.10016 0.03898 -0.03209 -0.04804 15 1PY -0.00313 0.07300 0.12366 -0.06739 -0.18164 16 1PZ -0.06309 0.20042 0.12446 0.03777 0.02612 17 5 H 1S 0.12825 -0.13599 -0.18913 -0.11026 -0.02829 18 6 H 1S -0.08989 -0.01476 -0.10793 -0.20289 0.09570 19 7 O 1S 0.05534 0.14117 0.07454 -0.26370 0.14286 20 1PX -0.09870 0.16759 0.07067 0.26813 0.00305 21 1PY -0.09987 0.02822 0.06027 0.26213 -0.10903 22 1PZ 0.02476 -0.02262 -0.06924 0.06088 -0.04516 23 8 S 1S -0.15349 -0.03117 -0.16302 0.32068 -0.13854 24 1PX 0.14563 0.07218 0.03633 -0.07698 -0.02364 25 1PY -0.00631 -0.12670 -0.06874 -0.09625 0.06927 26 1PZ -0.10969 -0.04031 -0.14915 -0.05412 -0.03421 27 1D 0 -0.02157 0.00462 -0.01366 -0.00482 -0.01125 28 1D+1 0.00131 0.01064 0.00806 0.00831 -0.00601 29 1D-1 -0.02717 0.00475 -0.00811 0.01704 0.00529 30 1D+2 0.01524 -0.01605 0.00797 -0.01507 -0.00300 31 1D-2 0.02308 0.01627 0.01537 0.00174 -0.01638 32 9 O 1S 0.30710 0.03159 0.19593 -0.29429 0.11583 33 1PX -0.01256 0.01699 0.04193 -0.08959 0.04595 34 1PY -0.02003 -0.02917 -0.00597 -0.06143 0.05178 35 1PZ -0.00684 -0.00741 -0.05376 0.00481 -0.03225 36 10 H 1S 0.16755 0.13219 -0.06998 0.19109 0.24895 37 11 H 1S 0.02828 0.26888 0.11246 -0.14637 -0.18776 38 12 C 1S -0.11737 -0.11892 0.24958 0.05599 -0.20837 39 1PX 0.18546 -0.22992 0.13175 0.01296 -0.07509 40 1PY -0.03421 0.07280 0.20712 0.09422 0.13372 41 1PZ 0.10413 -0.05813 0.11975 0.06612 0.02043 42 13 C 1S 0.13790 -0.11553 0.29178 0.03250 0.21817 43 1PX -0.08787 -0.09926 -0.04341 -0.09941 0.18255 44 1PY 0.13681 0.11148 -0.26472 -0.05007 0.02825 45 1PZ 0.02498 0.03697 -0.04839 -0.10425 0.07786 46 14 C 1S -0.36256 0.28569 -0.18229 -0.06042 0.18894 47 1PX -0.02847 -0.06628 0.11604 0.02436 -0.18913 48 1PY -0.00193 0.03696 0.07310 0.04915 0.03848 49 1PZ -0.00647 -0.01258 0.07372 0.03563 -0.07067 50 15 H 1S -0.15567 0.17484 -0.09885 -0.01343 0.16772 51 16 H 1S -0.15978 0.13098 -0.16413 -0.06745 0.13277 52 17 C 1S 0.31960 0.14753 -0.27566 0.01585 -0.21367 53 1PX 0.01860 -0.04931 0.02192 -0.05066 0.16821 54 1PY -0.03030 0.03395 -0.18198 -0.02823 -0.17613 55 1PZ 0.00726 0.00258 -0.02183 -0.04206 0.02225 56 18 H 1S 0.14240 0.07019 -0.21111 -0.03120 -0.13197 57 19 H 1S 0.13003 0.10401 -0.15845 0.03805 -0.21123 11 12 13 14 15 O O O O O Eigenvalues -- -0.65038 -0.63512 -0.61189 -0.60387 -0.56293 1 1 C 1S -0.02329 -0.01501 0.16283 -0.00043 0.00898 2 1PX 0.01668 0.10947 0.05443 0.08749 -0.01133 3 1PY -0.05140 -0.06215 -0.10667 0.25060 -0.13745 4 1PZ -0.19728 0.20594 0.31922 -0.05839 -0.19283 5 2 C 1S -0.04701 0.00551 -0.20118 0.02179 -0.06900 6 1PX 0.08446 0.32287 -0.07109 0.05358 0.08053 7 1PY -0.27286 0.16581 -0.01041 -0.04966 -0.12287 8 1PZ -0.10208 -0.03848 -0.19451 0.29909 -0.02786 9 3 C 1S -0.00032 -0.04796 0.13521 0.13273 -0.07220 10 1PX 0.35019 0.07006 0.02214 -0.08276 0.14630 11 1PY 0.03317 -0.11357 -0.07531 -0.29091 0.01847 12 1PZ 0.01322 -0.15893 -0.18917 0.16586 0.00754 13 4 C 1S -0.03737 0.09657 -0.12169 -0.08142 0.02305 14 1PX 0.12974 0.00084 0.06338 -0.08234 0.14993 15 1PY 0.13665 -0.25747 0.04488 -0.02268 0.15202 16 1PZ -0.11428 0.16711 0.05112 -0.29122 -0.00569 17 5 H 1S -0.11866 0.05680 0.15887 0.19689 -0.08967 18 6 H 1S -0.16816 0.15929 -0.17211 0.07319 -0.08378 19 7 O 1S -0.06533 0.14325 -0.12750 -0.01453 -0.00214 20 1PX -0.28893 -0.14388 -0.17969 0.32416 -0.01564 21 1PY -0.19318 -0.21020 0.04958 -0.05894 -0.17976 22 1PZ 0.21687 -0.08978 0.03398 0.07983 0.18374 23 8 S 1S -0.03108 0.04566 0.17280 0.05551 0.01350 24 1PX -0.03053 0.04626 -0.01308 0.19265 0.08928 25 1PY 0.05305 0.18821 0.08906 -0.22203 -0.06728 26 1PZ 0.22857 0.14249 -0.08443 0.01067 0.19511 27 1D 0 -0.00240 0.01483 -0.01871 0.00126 -0.01089 28 1D+1 -0.02852 -0.00398 -0.00205 0.00687 -0.01163 29 1D-1 -0.03685 0.00473 -0.02427 0.00715 -0.01555 30 1D+2 0.02909 -0.00174 0.02392 -0.02370 0.00514 31 1D-2 0.00320 -0.01899 0.01235 0.00610 0.00092 32 9 O 1S 0.09750 -0.12784 -0.17661 -0.10380 -0.00720 33 1PX 0.06182 -0.08639 -0.19613 -0.01665 0.04656 34 1PY 0.04841 0.03981 -0.04604 -0.16622 -0.05180 35 1PZ 0.06334 0.10693 0.02121 0.05159 0.12573 36 10 H 1S -0.14423 0.24374 -0.08306 -0.11318 -0.09957 37 11 H 1S -0.13284 0.13633 0.29669 -0.00687 -0.13532 38 12 C 1S -0.11244 0.14684 -0.17280 -0.07279 0.04509 39 1PX 0.04796 -0.11127 0.13446 -0.08848 -0.23818 40 1PY 0.24797 0.17828 -0.00625 0.07976 -0.06233 41 1PZ 0.04766 -0.07007 -0.03221 0.11944 -0.13353 42 13 C 1S -0.00850 -0.00372 0.18299 0.09815 0.04301 43 1PX 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0.00000 0.00000 0.00000 0.83994 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 16 H 1S 0.83940 52 17 C 1S 0.00000 1.12615 53 1PX 0.00000 0.00000 1.11890 54 1PY 0.00000 0.00000 0.00000 1.05170 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.08433 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.83523 57 19 H 1S 0.00000 0.82998 Gross orbital populations: 1 1 1 C 1S 1.14095 2 1PX 1.04746 3 1PY 0.92930 4 1PZ 0.99585 5 2 C 1S 1.11729 6 1PX 1.12860 7 1PY 1.15738 8 1PZ 1.18353 9 3 C 1S 1.10919 10 1PX 0.87921 11 1PY 1.01029 12 1PZ 0.94358 13 4 C 1S 1.16458 14 1PX 1.03834 15 1PY 1.02773 16 1PZ 0.99682 17 5 H 1S 0.86037 18 6 H 1S 0.78503 19 7 O 1S 1.89148 20 1PX 1.36671 21 1PY 1.59546 22 1PZ 1.66113 23 8 S 1S 1.84758 24 1PX 0.76965 25 1PY 0.77306 26 1PZ 0.80061 27 1D 0 0.05623 28 1D+1 0.11726 29 1D-1 0.04615 30 1D+2 0.07752 31 1D-2 0.16656 32 9 O 1S 1.89909 33 1PX 1.49769 34 1PY 1.65215 35 1PZ 1.61406 36 10 H 1S 0.84074 37 11 H 1S 0.84722 38 12 C 1S 1.12297 39 1PX 0.97315 40 1PY 0.96814 41 1PZ 0.97537 42 13 C 1S 1.10049 43 1PX 0.88717 44 1PY 0.94691 45 1PZ 0.94384 46 14 C 1S 1.12530 47 1PX 1.03240 48 1PY 1.13519 49 1PZ 1.02759 50 15 H 1S 0.83994 51 16 H 1S 0.83940 52 17 C 1S 1.12615 53 1PX 1.11890 54 1PY 1.05170 55 1PZ 1.08433 56 18 H 1S 0.83523 57 19 H 1S 0.82998 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.113563 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.586810 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.942271 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.227459 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.860371 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.785031 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.514785 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 0.000000 4.654623 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.662983 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.840736 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.847216 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.039639 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.878405 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.320485 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839940 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839400 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.381078 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.835229 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 O 0.000000 8 S 0.000000 9 O 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.829978 Mulliken charges: 1 1 C -0.113563 2 C -0.586810 3 C 0.057729 4 C -0.227459 5 H 0.139629 6 H 0.214969 7 O -0.514785 8 S 1.345377 9 O -0.662983 10 H 0.159264 11 H 0.152784 12 C -0.039639 13 C 0.121595 14 C -0.320485 15 H 0.160060 16 H 0.160600 17 C -0.381078 18 H 0.164771 19 H 0.170022 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.039221 2 C -0.371841 3 C 0.197358 4 C -0.068194 7 O -0.514785 8 S 1.345377 9 O -0.662983 12 C -0.039639 13 C 0.121595 14 C 0.000176 17 C -0.046285 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.4032 Y= -0.0567 Z= 2.8302 Tot= 4.4266 N-N= 3.506187066169D+02 E-N=-6.292443366031D+02 KE=-3.448534456590D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.189352 -1.076318 2 O -1.081159 -0.925172 3 O -1.054925 -0.956691 4 O -1.004834 -0.970568 5 O -0.980219 -0.962349 6 O -0.911232 -0.891233 7 O -0.854884 -0.851679 8 O -0.790131 -0.773043 9 O -0.775287 -0.707102 10 O -0.711503 -0.709278 11 O -0.650380 -0.590796 12 O -0.635123 -0.588690 13 O -0.611887 -0.593108 14 O -0.603872 -0.546035 15 O -0.562927 -0.524645 16 O -0.539982 -0.526554 17 O -0.531062 -0.425505 18 O -0.520965 -0.508108 19 O -0.508069 -0.456449 20 O -0.490526 -0.425375 21 O -0.484495 -0.437128 22 O -0.466715 -0.397109 23 O -0.448778 -0.427524 24 O -0.427549 -0.415585 25 O -0.408135 -0.303306 26 O -0.401011 -0.280061 27 O -0.367935 -0.377131 28 O -0.355959 -0.371640 29 O -0.249483 -0.224492 30 V -0.024767 -0.200596 31 V -0.010670 -0.266554 32 V -0.005700 -0.267140 33 V 0.042904 -0.245243 34 V 0.053954 -0.175701 35 V 0.092762 -0.153736 36 V 0.103183 -0.205725 37 V 0.116525 -0.201051 38 V 0.127049 -0.179099 39 V 0.131607 -0.178014 40 V 0.135897 -0.189155 41 V 0.138529 -0.186911 42 V 0.153172 -0.251578 43 V 0.177628 -0.243695 44 V 0.183153 -0.192623 45 V 0.189181 -0.191582 46 V 0.198429 -0.256870 47 V 0.207848 -0.247574 48 V 0.209018 -0.239052 49 V 0.214226 -0.257730 50 V 0.216453 -0.229152 51 V 0.217816 -0.240285 52 V 0.225528 -0.249227 53 V 0.294303 -0.083419 54 V 0.318773 -0.129335 55 V 0.330620 -0.125621 56 V 0.332929 -0.092035 57 V 0.352017 -0.070169 Total kinetic energy from orbitals=-3.448534456590D+01 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 -0.030395813 0.130883543 0.007225285 2 6 -0.086274970 -0.115814147 0.168319035 3 6 -0.036518572 0.021287809 0.008183218 4 6 0.073819543 -0.115273437 -0.004372022 5 1 0.007273531 -0.005494008 -0.009130788 6 1 -0.001091649 -0.011582013 0.007763238 7 8 -0.050197720 0.050706633 0.050629703 8 16 0.140064207 0.048507521 -0.242879614 9 8 -0.021689322 -0.001389643 0.031243592 10 1 0.006292062 -0.001802146 -0.001295647 11 1 0.004772252 0.004285319 -0.000954644 12 6 0.013385544 -0.014141730 0.005048807 13 6 0.001699654 0.018787251 0.019999864 14 6 -0.009427363 -0.027651921 -0.031246653 15 1 0.001445568 0.004727536 0.006073722 16 1 0.001582035 0.006204096 0.005108911 17 6 -0.023700266 0.013851263 -0.031565995 18 1 0.002642855 -0.004361121 0.006874088 19 1 0.006318426 -0.001730803 0.004975900 ------------------------------------------------------------------- Cartesian Forces: Max 0.242879614 RMS 0.056727571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.198668244 RMS 0.026455202 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 -- first step. ITU= 0 Eigenvalues --- 0.00430 0.00441 0.00598 0.00982 0.01070 Eigenvalues --- 0.01843 0.02681 0.02681 0.02681 0.02681 Eigenvalues --- 0.03230 0.03904 0.05534 0.05590 0.06990 Eigenvalues --- 0.07218 0.09046 0.11275 0.11634 0.11887 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.18228 0.19382 0.25000 0.25000 Eigenvalues --- 0.25000 0.26649 0.27434 0.28221 0.28268 Eigenvalues --- 0.29175 0.29836 0.29846 0.31461 0.31462 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.53930 0.53930 0.59988 0.65314 Eigenvalues --- 0.87694 RFO step: Lambda=-1.28519205D-01 EMin= 4.29807791D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.632 Iteration 1 RMS(Cart)= 0.03377628 RMS(Int)= 0.00073496 Iteration 2 RMS(Cart)= 0.00076685 RMS(Int)= 0.00023933 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00023933 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88416 -0.01644 0.00000 -0.02722 -0.02731 2.85686 R2 2.87795 -0.10607 0.00000 -0.17664 -0.17662 2.70133 R3 2.02201 -0.00625 0.00000 -0.00789 -0.00789 2.01412 R4 2.11840 0.01052 0.00000 0.01502 0.01502 2.13342 R5 2.88417 0.19867 0.00000 0.16895 0.16934 3.05351 R6 2.88414 -0.00264 0.00000 -0.00194 -0.00206 2.88207 R7 2.88416 -0.01679 0.00000 -0.03605 -0.03595 2.84820 R8 2.11842 -0.00764 0.00000 -0.01090 -0.01090 2.10751 R9 2.88416 -0.01220 0.00000 -0.02856 -0.02853 2.85563 R10 2.88415 -0.00396 0.00000 -0.01151 -0.01185 2.87231 R11 2.02201 -0.00655 0.00000 -0.00827 -0.00827 2.01374 R12 2.87795 0.04439 0.00000 0.04748 0.04811 2.92606 R13 2.77714 -0.03425 0.00000 -0.02154 -0.02154 2.75560 R14 2.87796 -0.01751 0.00000 -0.03114 -0.03180 2.84616 R15 2.56096 -0.02681 0.00000 -0.02539 -0.02539 2.53557 R16 2.56096 -0.02564 0.00000 -0.02428 -0.02428 2.53668 R17 2.02201 0.00444 0.00000 0.00561 0.00561 2.02762 R18 2.02201 0.00474 0.00000 0.00599 0.00599 2.02800 R19 2.02201 0.00417 0.00000 0.00526 0.00526 2.02727 R20 2.02201 0.00452 0.00000 0.00570 0.00570 2.02771 A1 1.91767 0.01788 0.00000 0.03289 0.03285 1.95052 A2 2.18276 -0.01040 0.00000 -0.01965 -0.01963 2.16313 A3 2.18276 -0.00748 0.00000 -0.01324 -0.01322 2.16954 A4 1.91765 0.01164 0.00000 0.01196 0.01203 1.92968 A5 1.90352 -0.00578 0.00000 -0.00811 -0.00869 1.89483 A6 1.90361 -0.01562 0.00000 -0.02168 -0.02136 1.88224 A7 1.91767 0.00281 0.00000 0.01724 0.01741 1.93509 A8 1.91767 0.00256 0.00000 0.00275 0.00249 1.92016 A9 1.90352 0.00413 0.00000 -0.00264 -0.00282 1.90070 A10 1.91767 0.01786 0.00000 0.02881 0.02874 1.94640 A11 1.90353 0.00379 0.00000 -0.01003 -0.01037 1.89316 A12 1.90355 -0.02434 0.00000 -0.01668 -0.01651 1.88703 A13 1.91768 -0.02100 0.00000 -0.02059 -0.02017 1.89752 A14 1.91763 0.00817 0.00000 0.01911 0.01889 1.93652 A15 1.90358 0.01545 0.00000 -0.00103 -0.00126 1.90232 A16 1.91766 0.02912 0.00000 0.04289 0.04301 1.96067 A17 2.18276 -0.01465 0.00000 -0.02164 -0.02173 2.16104 A18 2.18276 -0.01447 0.00000 -0.02124 -0.02133 2.16143 A19 1.91767 0.03056 0.00000 0.04115 0.04155 1.95921 A20 1.91766 -0.06655 0.00000 -0.07353 -0.07287 1.84479 A21 2.18727 0.01048 0.00000 -0.00133 -0.00173 2.18554 A22 2.17826 0.05607 0.00000 0.07486 0.07444 2.25270 A23 1.91766 0.01072 0.00000 0.01228 0.01171 1.92937 A24 2.18727 -0.00786 0.00000 -0.01033 -0.01010 2.17716 A25 2.17826 -0.00285 0.00000 -0.00196 -0.00173 2.17653 A26 1.91767 0.00031 0.00000 0.00361 0.00326 1.92093 A27 2.18132 -0.00350 0.00000 -0.00739 -0.00725 2.17407 A28 2.18420 0.00319 0.00000 0.00378 0.00392 2.18812 A29 2.09836 0.00418 0.00000 0.00917 0.00917 2.10753 A30 2.09241 0.00464 0.00000 0.01016 0.01016 2.10258 A31 2.09241 -0.00882 0.00000 -0.01933 -0.01933 2.07308 A32 2.09836 0.00507 0.00000 0.01112 0.01112 2.10947 A33 2.09241 0.00403 0.00000 0.00884 0.00884 2.10126 A34 2.09241 -0.00911 0.00000 -0.01996 -0.01996 2.07245 D1 3.14105 -0.00687 0.00000 -0.01555 -0.01534 3.12570 D2 -1.03920 0.00013 0.00000 0.00791 0.00807 -1.03113 D3 1.03806 -0.00743 0.00000 -0.01277 -0.01235 1.02571 D4 -0.00055 -0.00222 0.00000 -0.01445 -0.01455 -0.01509 D5 2.10239 0.00477 0.00000 0.00900 0.00887 2.11126 D6 -2.10353 -0.00279 0.00000 -0.01168 -0.01155 -2.11508 D7 0.00091 0.00245 0.00000 -0.00852 -0.00877 -0.00785 D8 -3.14068 0.00817 0.00000 0.00115 0.00073 -3.13995 D9 -3.14068 -0.00219 0.00000 -0.00961 -0.00957 3.13294 D10 0.00091 0.00353 0.00000 0.00006 -0.00007 0.00084 D11 1.03812 -0.01829 0.00000 -0.03365 -0.03363 1.00449 D12 -2.10347 -0.01095 0.00000 -0.01583 -0.01596 -2.11944 D13 3.14104 -0.00587 0.00000 -0.01343 -0.01351 3.12753 D14 -0.00055 0.00147 0.00000 0.00439 0.00416 0.00361 D15 -1.03920 0.00157 0.00000 -0.00111 -0.00139 -1.04059 D16 2.10240 0.00891 0.00000 0.01671 0.01628 2.11867 D17 -1.03907 0.01843 0.00000 0.03237 0.03231 -1.00676 D18 2.10252 0.01059 0.00000 0.02099 0.02108 2.12360 D19 3.14114 0.01229 0.00000 0.02949 0.02932 -3.11272 D20 -0.00045 0.00445 0.00000 0.01811 0.01809 0.01764 D21 1.03819 0.00470 0.00000 0.00828 0.00811 1.04630 D22 -2.10340 -0.00314 0.00000 -0.00310 -0.00313 -2.10653 D23 3.14108 0.00424 0.00000 -0.00140 -0.00171 3.13936 D24 -0.00051 -0.00148 0.00000 -0.01107 -0.01121 -0.01173 D25 1.03811 0.01670 0.00000 0.01244 0.01211 1.05023 D26 -2.10348 0.01098 0.00000 0.00277 0.00262 -2.10086 D27 -1.03919 0.01007 0.00000 0.02937 0.02892 -1.01027 D28 2.10240 0.00435 0.00000 0.01969 0.01943 2.12183 D29 -1.03920 0.01604 0.00000 0.02816 0.02814 -1.01106 D30 3.14103 0.00464 0.00000 0.01167 0.01163 -3.13052 D31 1.03808 -0.00212 0.00000 0.00148 0.00161 1.03970 D32 1.03819 -0.02116 0.00000 -0.04654 -0.04639 0.99179 D33 -2.10341 -0.01267 0.00000 -0.03057 -0.03046 -2.13387 D34 3.14112 -0.00938 0.00000 -0.00982 -0.00973 3.13139 D35 -0.00047 -0.00089 0.00000 0.00615 0.00620 0.00573 D36 -1.03909 -0.02053 0.00000 -0.02401 -0.02375 -1.06284 D37 2.10251 -0.01204 0.00000 -0.00804 -0.00782 2.09468 D38 0.00090 0.00114 0.00000 0.00176 0.00189 0.00279 D39 -3.14069 -0.00615 0.00000 -0.01595 -0.01670 3.12579 D40 0.00078 -0.00282 0.00000 0.00595 0.00614 0.00692 D41 -3.14081 0.00504 0.00000 0.01735 0.01748 -3.12333 D42 -3.14081 -0.01125 0.00000 -0.00992 -0.00979 3.13259 D43 0.00078 -0.00340 0.00000 0.00148 0.00156 0.00234 D44 -3.14159 -0.00528 0.00000 -0.01083 -0.01076 3.13083 D45 0.00000 -0.00535 0.00000 -0.01112 -0.01105 -0.01105 D46 0.00000 0.00445 0.00000 0.00746 0.00739 0.00739 D47 3.14159 0.00438 0.00000 0.00717 0.00710 -3.13450 D48 0.11675 0.00225 0.00000 -0.00268 -0.00275 0.11400 D49 -3.02484 0.00254 0.00000 -0.00147 -0.00154 -3.02639 D50 -3.02485 -0.00677 0.00000 -0.01576 -0.01569 -3.04053 D51 0.11675 -0.00648 0.00000 -0.01456 -0.01448 0.10226 Item Value Threshold Converged? Maximum Force 0.198668 0.000450 NO RMS Force 0.026455 0.000300 NO Maximum Displacement 0.125698 0.001800 NO RMS Displacement 0.033763 0.001200 NO Predicted change in Energy=-6.216034D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.414037 0.746607 0.016489 2 6 0 0.096715 0.691027 0.011324 3 6 0 -0.774488 3.101129 0.010100 4 6 0 -1.894748 2.092820 0.009669 5 1 0 -1.164464 4.145944 0.002431 6 1 0 0.454197 -0.379605 0.033637 7 8 0 0.062907 2.886909 -1.229416 8 16 0 0.634957 1.450283 -1.309581 9 8 0 1.466572 0.848653 -2.345343 10 1 0 -2.927947 2.353672 0.013236 11 1 0 -2.041168 -0.115145 0.024976 12 6 0 0.086046 2.851107 1.237800 13 6 0 0.595943 1.433948 1.246174 14 6 0 0.340060 3.760057 2.191541 15 1 0 0.950122 3.510952 3.038320 16 1 0 -0.064480 4.751481 2.119985 17 6 0 1.365636 0.890727 2.202413 18 1 0 1.764764 -0.098856 2.091543 19 1 0 1.592013 1.441393 3.095100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511783 0.000000 3 C 2.439844 2.562731 0.000000 4 C 1.429482 2.435355 1.507205 0.000000 5 H 3.408515 3.677921 1.115248 2.179147 0.000000 6 H 2.181501 1.128957 3.691305 3.410426 4.806415 7 O 2.883494 2.522396 1.511133 2.449147 2.146871 8 S 2.540079 1.615848 2.540352 2.924497 3.496552 9 O 3.726469 2.730428 3.955264 4.288648 4.827682 10 H 2.207848 3.451518 2.279493 1.065626 2.514404 11 H 1.065824 2.284873 3.456749 2.212867 4.350401 12 C 2.858455 2.484009 1.519959 2.450887 2.183234 13 C 2.454503 1.525128 2.487057 2.857726 3.464224 14 C 4.109572 3.772467 2.536747 3.540424 2.684158 15 H 4.728880 4.224095 3.508896 4.390570 3.753839 16 H 4.720701 4.578179 2.771171 3.856396 2.461844 17 C 3.539155 2.539864 3.777862 4.108924 4.673089 18 H 3.889143 2.780937 4.584769 4.746543 5.564448 19 H 4.358544 3.508367 4.227561 4.701249 4.947460 6 7 8 9 10 6 H 0.000000 7 O 3.523993 0.000000 8 S 2.277147 1.548406 0.000000 9 O 2.862354 2.714784 1.458199 0.000000 10 H 4.348577 3.282337 3.906436 5.209585 0.000000 11 H 2.509354 3.874656 3.375389 4.341838 2.623275 12 C 3.467426 2.467584 2.958506 4.330656 3.291072 13 C 2.186165 2.919550 2.556105 3.741598 3.844975 14 C 4.669730 3.541489 4.204744 5.507142 4.171666 15 H 4.940698 4.403425 4.821817 6.028132 5.052708 16 H 5.563265 3.835537 4.811345 6.124976 4.288045 17 C 2.673585 4.178432 3.630578 4.549071 5.036622 18 H 2.455888 4.779108 3.904349 4.546718 5.688216 19 H 3.739414 4.809275 4.507466 5.474075 5.546186 11 12 13 14 15 11 H 0.000000 12 C 3.846378 0.000000 13 C 3.293231 1.506122 0.000000 14 C 5.037999 1.341766 2.523881 0.000000 15 H 5.583604 2.103306 2.766075 1.072970 0.000000 16 H 5.655122 2.100555 3.493670 1.073170 1.847070 17 C 4.166452 2.531979 1.342352 3.047126 2.781541 18 H 4.330830 3.499893 2.104823 4.114728 3.819782 19 H 5.004845 2.775752 2.100175 2.785679 2.167561 16 17 18 19 16 H 0.000000 17 C 4.117942 0.000000 18 H 5.183889 1.072786 0.000000 19 H 3.827728 1.073019 1.846438 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 0.273700 -0.432273 1.822042 2 6 0 0.468808 0.672578 0.808768 3 6 0 -0.585429 -1.414944 -0.239290 4 6 0 -0.308918 -1.596265 1.231196 5 1 0 -1.037325 -2.331166 -0.686622 6 1 0 0.914013 1.586622 1.299542 7 8 0 0.721944 -1.127150 -0.940341 8 16 0 1.429910 0.126097 -0.369624 9 8 0 2.705108 0.717725 -0.757170 10 1 0 -0.530989 -2.487631 1.771298 11 1 0 0.538752 -0.349564 2.851065 12 6 0 -1.508293 -0.218326 -0.402704 13 6 0 -0.895630 1.010166 0.216856 14 6 0 -2.710041 -0.255218 -0.998335 15 1 0 -3.314244 0.628566 -1.069945 16 1 0 -3.084145 -1.171795 -1.412614 17 6 0 -1.464796 2.225130 0.259527 18 1 0 -0.925880 3.072372 0.637178 19 1 0 -2.471557 2.365365 -0.084181 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5703462 0.9976859 0.8773949 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 350.8947565244 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: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 3\internal-diels-alder-p1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999906 0.008734 0.010577 -0.000331 Ang= 1.57 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) = 0.685670229877E-01 A.U. after 18 cycles NFock= 17 Conv=0.31D-08 -V/T= 1.0020 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 -0.016696396 0.083624602 0.002361705 2 6 -0.051644723 -0.085238016 0.112963976 3 6 -0.020648228 0.023796191 -0.000717828 4 6 0.040150214 -0.076533153 -0.003023914 5 1 0.005357753 -0.002816067 -0.007549643 6 1 -0.002284107 -0.001196144 0.003987393 7 8 -0.042565945 0.037437847 0.047535294 8 16 0.106117925 0.026281578 -0.172659376 9 8 -0.020297951 -0.002434311 0.029946087 10 1 -0.000913790 0.003050970 -0.001125214 11 1 0.001951461 -0.003250190 -0.001077695 12 6 0.010351578 -0.013427584 0.001163238 13 6 -0.001893727 0.012990419 0.002510648 14 6 -0.005491473 -0.013447171 -0.017075774 15 1 0.001183806 0.004536967 0.005273709 16 1 0.001732208 0.005219141 0.004773345 17 6 -0.012290233 0.006794686 -0.017612245 18 1 0.002066377 -0.003364130 0.006217952 19 1 0.005815253 -0.002025635 0.004108342 ------------------------------------------------------------------- Cartesian Forces: Max 0.172659376 RMS 0.039475904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.129099505 RMS 0.017305510 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= -6.69D-02 DEPred=-6.22D-02 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.22D-01 DXNew= 5.0454D-01 9.6462D-01 Trust test= 1.08D+00 RLast= 3.22D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00430 0.00441 0.00592 0.00979 0.01015 Eigenvalues --- 0.01761 0.02681 0.02681 0.02681 0.02682 Eigenvalues --- 0.03129 0.03894 0.05421 0.05679 0.06977 Eigenvalues --- 0.07191 0.09137 0.11187 0.11604 0.11751 Eigenvalues --- 0.15585 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16028 0.18061 0.19449 0.22136 0.24994 Eigenvalues --- 0.24998 0.26802 0.27353 0.27632 0.28213 Eigenvalues --- 0.29621 0.29834 0.30986 0.31455 0.33559 Eigenvalues --- 0.37173 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.38046 0.46677 0.53930 0.55432 0.65950 Eigenvalues --- 0.87534 RFO step: Lambda=-2.20576108D-02 EMin= 4.29898553D-03 Quartic linear search produced a step of 1.48428. Iteration 1 RMS(Cart)= 0.04611709 RMS(Int)= 0.01220024 Iteration 2 RMS(Cart)= 0.01276714 RMS(Int)= 0.00248473 Iteration 3 RMS(Cart)= 0.00012427 RMS(Int)= 0.00248221 Iteration 4 RMS(Cart)= 0.00000137 RMS(Int)= 0.00248221 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00248221 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85686 -0.00588 -0.04053 0.03130 -0.01077 2.84609 R2 2.70133 -0.05862 -0.26216 0.03113 -0.23289 2.46844 R3 2.01412 0.00147 -0.01171 0.03181 0.02010 2.03421 R4 2.13342 0.00049 0.02229 -0.04162 -0.01933 2.11409 R5 3.05351 0.12910 0.25136 0.06476 0.31949 3.37300 R6 2.88207 -0.00285 -0.00306 -0.01193 -0.01530 2.86678 R7 2.84820 -0.00047 -0.05336 0.07195 0.01848 2.86669 R8 2.10751 -0.00446 -0.01619 0.00018 -0.01600 2.09151 R9 2.85563 -0.01536 -0.04235 -0.05900 -0.10162 2.75401 R10 2.87231 0.00191 -0.01758 0.03463 0.01506 2.88737 R11 2.01374 0.00163 -0.01227 0.03387 0.02160 2.03534 R12 2.92606 0.04106 0.07141 0.05786 0.13387 3.05993 R13 2.75560 -0.03184 -0.03198 -0.03572 -0.06770 2.68790 R14 2.84616 -0.00647 -0.04720 0.02933 -0.02100 2.82516 R15 2.53557 -0.00798 -0.03768 0.03135 -0.00633 2.52924 R16 2.53668 -0.00829 -0.03604 0.02713 -0.00891 2.52777 R17 2.02762 0.00378 0.00833 0.00755 0.01588 2.04349 R18 2.02800 0.00385 0.00889 0.00689 0.01578 2.04378 R19 2.02727 0.00323 0.00781 0.00509 0.01290 2.04018 R20 2.02771 0.00361 0.00847 0.00618 0.01464 2.04236 A1 1.95052 0.01297 0.04876 0.02591 0.07256 2.02307 A2 2.16313 -0.01000 -0.02913 -0.04820 -0.07631 2.08682 A3 2.16954 -0.00297 -0.01963 0.02228 0.00365 2.17318 A4 1.92968 0.00738 0.01786 0.01975 0.03715 1.96683 A5 1.89483 -0.00354 -0.01290 -0.00196 -0.01542 1.87941 A6 1.88224 -0.00801 -0.03171 0.02701 -0.00436 1.87789 A7 1.93509 0.00151 0.02585 -0.02749 -0.00037 1.93472 A8 1.92016 0.00231 0.00370 0.01940 0.02181 1.94198 A9 1.90070 -0.00007 -0.00419 -0.03633 -0.04247 1.85823 A10 1.94640 0.01154 0.04265 0.02655 0.06670 2.01310 A11 1.89316 0.00181 -0.01539 -0.01106 -0.03084 1.86232 A12 1.88703 -0.01333 -0.02451 0.00826 -0.01489 1.87214 A13 1.89752 -0.01258 -0.02993 -0.01374 -0.03921 1.85830 A14 1.93652 0.00655 0.02804 0.02609 0.05150 1.98803 A15 1.90232 0.00603 -0.00188 -0.03836 -0.04213 1.86019 A16 1.96067 0.01592 0.06385 -0.01576 0.04710 2.00777 A17 2.16104 -0.00526 -0.03225 0.04547 0.01346 2.17450 A18 2.16143 -0.01068 -0.03166 -0.02935 -0.06067 2.10076 A19 1.95921 0.02513 0.06166 0.07362 0.13667 2.09588 A20 1.84479 -0.04548 -0.10816 -0.05646 -0.15862 1.68617 A21 2.18554 -0.00089 -0.00256 -0.06223 -0.06799 2.11756 A22 2.25270 0.04626 0.11049 0.11782 0.22221 2.47490 A23 1.92937 0.00569 0.01738 -0.00026 0.01353 1.94290 A24 2.17716 -0.00560 -0.01500 -0.01073 -0.02404 2.15313 A25 2.17653 -0.00017 -0.00256 0.01127 0.01044 2.18697 A26 1.92093 0.00252 0.00485 0.02221 0.02512 1.94605 A27 2.17407 -0.00415 -0.01076 -0.01891 -0.02879 2.14528 A28 2.18812 0.00157 0.00582 -0.00326 0.00348 2.19161 A29 2.10753 0.00388 0.01361 0.01724 0.03084 2.13837 A30 2.10258 0.00430 0.01508 0.01908 0.03416 2.13673 A31 2.07308 -0.00818 -0.02870 -0.03633 -0.06503 2.00805 A32 2.10947 0.00426 0.01650 0.01482 0.03132 2.14079 A33 2.10126 0.00405 0.01313 0.02080 0.03392 2.13518 A34 2.07245 -0.00831 -0.02963 -0.03561 -0.06524 2.00721 D1 3.12570 -0.00398 -0.02278 -0.00555 -0.02805 3.09765 D2 -1.03113 0.00021 0.01198 -0.02849 -0.01526 -1.04639 D3 1.02571 -0.00619 -0.01832 -0.05777 -0.07529 0.95043 D4 -0.01509 -0.00116 -0.02159 0.00869 -0.01386 -0.02896 D5 2.11126 0.00304 0.01317 -0.01425 -0.00108 2.11018 D6 -2.11508 -0.00336 -0.01714 -0.04353 -0.06111 -2.17619 D7 -0.00785 0.00141 -0.01301 0.04026 0.02707 0.01922 D8 -3.13995 0.00462 0.00108 -0.00026 -0.00136 -3.14131 D9 3.13294 -0.00143 -0.01420 0.02593 0.01206 -3.13819 D10 0.00084 0.00178 -0.00011 -0.01460 -0.01637 -0.01553 D11 1.00449 -0.01175 -0.04992 -0.02171 -0.06810 0.93638 D12 -2.11944 -0.00616 -0.02370 0.02513 -0.00439 -2.12383 D13 3.12753 -0.00396 -0.02005 -0.01577 -0.03236 3.09518 D14 0.00361 0.00163 0.00618 0.03107 0.03135 0.03496 D15 -1.04059 -0.00019 -0.00206 -0.03274 -0.03289 -1.07348 D16 2.11867 0.00540 0.02416 0.01410 0.03082 2.14949 D17 -1.00676 0.01261 0.04796 0.03622 0.08207 -0.92469 D18 2.12360 0.00777 0.03128 0.04023 0.07054 2.19415 D19 -3.11272 0.00719 0.04352 -0.01586 0.02563 -3.08709 D20 0.01764 0.00234 0.02685 -0.01186 0.01410 0.03174 D21 1.04630 0.00392 0.01203 0.02917 0.03990 1.08620 D22 -2.10653 -0.00092 -0.00464 0.03318 0.02838 -2.07815 D23 3.13936 0.00134 -0.00254 -0.05578 -0.06108 3.07829 D24 -0.01173 -0.00184 -0.01664 -0.01477 -0.03351 -0.04524 D25 1.05023 0.00868 0.01798 -0.04786 -0.03168 1.01855 D26 -2.10086 0.00550 0.00388 -0.00684 -0.00411 -2.10498 D27 -1.01027 0.00788 0.04293 -0.00076 0.04075 -0.96952 D28 2.12183 0.00470 0.02883 0.04025 0.06832 2.19014 D29 -1.01106 0.00983 0.04177 -0.00917 0.02885 -0.98221 D30 -3.13052 0.00226 0.01727 -0.02652 -0.01053 -3.14105 D31 1.03970 -0.00172 0.00239 -0.02683 -0.02573 1.01397 D32 0.99179 -0.01436 -0.06886 -0.01235 -0.08048 0.91131 D33 -2.13387 -0.00916 -0.04522 -0.03125 -0.07660 -2.21047 D34 3.13139 -0.00470 -0.01444 0.04269 0.02976 -3.12204 D35 0.00573 0.00049 0.00920 0.02379 0.03364 0.03936 D36 -1.06284 -0.01237 -0.03525 0.01732 -0.01535 -1.07819 D37 2.09468 -0.00717 -0.01161 -0.00158 -0.01147 2.08321 D38 0.00279 0.00128 0.00280 0.02911 0.03287 0.03566 D39 3.12579 -0.00531 -0.02479 -0.02277 -0.06106 3.06473 D40 0.00692 -0.00132 0.00911 -0.00463 0.00472 0.01163 D41 -3.12333 0.00361 0.02595 -0.00856 0.01686 -3.10647 D42 3.13259 -0.00658 -0.01453 0.01402 0.00037 3.13295 D43 0.00234 -0.00164 0.00231 0.01010 0.01251 0.01485 D44 3.13083 -0.00322 -0.01597 0.01125 -0.00418 3.12665 D45 -0.01105 -0.00344 -0.01640 0.00290 -0.01297 -0.02401 D46 0.00739 0.00266 0.01096 -0.01014 0.00029 0.00768 D47 -3.13450 0.00244 0.01053 -0.01849 -0.00849 3.14019 D48 0.11400 0.00077 -0.00408 -0.02304 -0.02780 0.08620 D49 -3.02639 0.00090 -0.00229 -0.02711 -0.03008 -3.05647 D50 -3.04053 -0.00481 -0.02329 -0.01828 -0.04089 -3.08142 D51 0.10226 -0.00468 -0.02150 -0.02236 -0.04318 0.05909 Item Value Threshold Converged? Maximum Force 0.129100 0.000450 NO RMS Force 0.017306 0.000300 NO Maximum Displacement 0.179343 0.001800 NO RMS Displacement 0.049534 0.001200 NO Predicted change in Energy=-5.894862D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.424246 0.808808 0.006132 2 6 0 0.074768 0.666991 0.039787 3 6 0 -0.820356 3.115088 0.038853 4 6 0 -1.882340 2.032025 0.018604 5 1 0 -1.201139 4.152968 -0.013802 6 1 0 0.406599 -0.400887 0.072603 7 8 0 0.003215 2.916398 -1.146957 8 16 0 0.729861 1.491857 -1.401174 9 8 0 1.522037 0.795674 -2.355606 10 1 0 -2.926857 2.294003 -0.001453 11 1 0 -2.040955 -0.073297 -0.011821 12 6 0 0.078952 2.845929 1.244409 13 6 0 0.581406 1.437883 1.244127 14 6 0 0.348059 3.763038 2.181347 15 1 0 0.975920 3.553561 3.036492 16 1 0 -0.040240 4.771353 2.134315 17 6 0 1.356824 0.888245 2.185347 18 1 0 1.737836 -0.119172 2.111119 19 1 0 1.649256 1.422640 3.078076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506084 0.000000 3 C 2.384257 2.606613 0.000000 4 C 1.306241 2.386219 1.516985 0.000000 5 H 3.351653 3.712526 1.106780 2.227887 0.000000 6 H 2.195398 1.118727 3.724062 3.340841 4.830101 7 O 2.794493 2.544270 1.457358 2.386622 2.064852 8 S 2.662188 1.784915 2.666783 3.021779 3.568623 9 O 3.776052 2.801617 4.074300 4.330730 4.916417 10 H 2.112747 3.414473 2.261228 1.077056 2.536534 11 H 1.076458 2.242091 3.414415 2.111508 4.308899 12 C 2.818297 2.489760 1.527930 2.451878 2.220379 13 C 2.439468 1.517034 2.496124 2.815130 3.483035 14 C 4.074322 3.774450 2.524938 3.556479 2.714911 15 H 4.741049 4.257300 3.522032 4.426326 3.795151 16 H 4.705995 4.609345 2.782581 3.920903 2.518828 17 C 3.534068 2.509193 3.782378 4.061428 4.694449 18 H 3.910355 2.770246 4.615091 4.702334 5.603931 19 H 4.388627 3.504458 4.266174 4.712101 5.013896 6 7 8 9 10 6 H 0.000000 7 O 3.557305 0.000000 8 S 2.420537 1.619246 0.000000 9 O 2.927825 2.874913 1.422376 0.000000 10 H 4.287172 3.207005 3.996780 5.251637 0.000000 11 H 2.470822 3.795450 3.472382 4.352397 2.527655 12 C 3.467319 2.393603 3.042418 4.387044 3.300256 13 C 2.187260 2.870120 2.650014 3.775619 3.819989 14 C 4.667815 3.451568 4.258931 5.546838 4.200923 15 H 4.974578 4.342048 4.899393 6.081029 5.103652 16 H 5.585910 3.769548 4.883425 6.197268 4.362491 17 C 2.651128 4.129154 3.690606 4.544901 5.010806 18 H 2.450939 4.778980 3.993448 4.564553 5.660895 19 H 3.728582 4.774062 4.573157 5.471213 5.584226 11 12 13 14 15 11 H 0.000000 12 C 3.820210 0.000000 13 C 3.276866 1.495009 0.000000 14 C 5.023429 1.338416 2.517771 0.000000 15 H 5.616746 2.125289 2.800768 1.081371 0.000000 16 H 5.663867 2.124475 3.505837 1.081521 1.824698 17 C 4.158968 2.520089 1.337637 3.046647 2.823729 18 H 4.334540 3.506409 2.124483 4.124071 3.863392 19 H 5.040134 2.802488 2.122241 2.823950 2.235158 16 17 18 19 16 H 0.000000 17 C 4.127096 0.000000 18 H 5.203780 1.079615 0.000000 19 H 3.867681 1.080768 1.822097 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 0.201806 -0.540939 1.786341 2 6 0 0.448587 0.640785 0.885833 3 6 0 -0.670546 -1.420843 -0.250680 4 6 0 -0.370654 -1.574050 1.228454 5 1 0 -1.098006 -2.315453 -0.742525 6 1 0 0.898896 1.509736 1.427772 7 8 0 0.601280 -1.154500 -0.910538 8 16 0 1.512732 0.098673 -0.440678 9 8 0 2.771934 0.716139 -0.677957 10 1 0 -0.611568 -2.490310 1.740781 11 1 0 0.483788 -0.486221 2.823768 12 6 0 -1.518523 -0.160262 -0.413284 13 6 0 -0.875921 1.016210 0.248551 14 6 0 -2.695464 -0.141948 -1.050335 15 1 0 -3.290947 0.755638 -1.145741 16 1 0 -3.117165 -1.022844 -1.514960 17 6 0 -1.390108 2.249369 0.313375 18 1 0 -0.860342 3.078893 0.757003 19 1 0 -2.369148 2.488731 -0.076813 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5525547 0.9780695 0.8622477 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 350.0957120887 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: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 3\internal-diels-alder-p1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999779 -0.013096 0.004878 0.015698 Ang= -2.41 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) = 0.103142591855E-01 A.U. after 16 cycles NFock= 15 Conv=0.69D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.024848211 -0.046586099 -0.001273351 2 6 -0.013904312 -0.036932811 0.036620644 3 6 -0.005569246 0.004926750 0.001799796 4 6 -0.016426829 0.050907610 -0.001299927 5 1 0.000604742 -0.002118872 -0.001578939 6 1 -0.002847268 0.002773856 0.000741151 7 8 -0.011760523 0.009042317 0.012256352 8 16 0.036255829 0.028886172 -0.052358387 9 8 -0.010241814 -0.010151015 0.012869107 10 1 -0.002146120 0.004887838 -0.000202600 11 1 0.000529404 -0.006209208 -0.001140645 12 6 0.003159137 -0.002826396 0.004890239 13 6 -0.000253812 0.005657146 -0.003499043 14 6 -0.001831333 -0.005802974 -0.007558932 15 1 -0.000549671 0.001967616 0.000288140 16 1 0.001140356 -0.000195128 0.001729509 17 6 -0.002772140 0.003317600 -0.004704168 18 1 -0.000419584 -0.000071961 0.002755295 19 1 0.002184970 -0.001472441 -0.000334242 ------------------------------------------------------------------- Cartesian Forces: Max 0.052358387 RMS 0.015993696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054218103 RMS 0.007969659 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= -5.83D-02 DEPred=-5.89D-02 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 6.43D-01 DXNew= 8.4853D-01 1.9287D+00 Trust test= 9.88D-01 RLast= 6.43D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00431 0.00442 0.00581 0.00918 0.00973 Eigenvalues --- 0.01629 0.02677 0.02681 0.02682 0.02682 Eigenvalues --- 0.02855 0.03846 0.04953 0.05447 0.07085 Eigenvalues --- 0.07551 0.08716 0.10678 0.11812 0.12557 Eigenvalues --- 0.14443 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16031 0.18031 0.19598 0.19745 0.24988 Eigenvalues --- 0.24997 0.26939 0.27353 0.27825 0.28256 Eigenvalues --- 0.29833 0.30415 0.31417 0.31666 0.36695 Eigenvalues --- 0.37129 0.37230 0.37230 0.37230 0.37235 Eigenvalues --- 0.40107 0.47853 0.53961 0.55586 0.66130 Eigenvalues --- 0.87458 RFO step: Lambda=-2.29268269D-02 EMin= 4.31164678D-03 Quartic linear search produced a step of 0.14642. Iteration 1 RMS(Cart)= 0.03509579 RMS(Int)= 0.00274063 Iteration 2 RMS(Cart)= 0.00194262 RMS(Int)= 0.00210220 Iteration 3 RMS(Cart)= 0.00002334 RMS(Int)= 0.00210214 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00210214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84609 -0.00628 -0.00158 -0.02072 -0.02305 2.82303 R2 2.46844 0.05422 -0.03410 0.15077 0.11737 2.58581 R3 2.03421 0.00480 0.00294 0.01337 0.01631 2.05053 R4 2.11409 -0.00347 -0.00283 -0.00989 -0.01272 2.10137 R5 3.37300 0.03999 0.04678 0.12468 0.17222 3.54522 R6 2.86678 -0.00052 -0.00224 -0.00700 -0.00862 2.85816 R7 2.86669 -0.00404 0.00271 -0.01950 -0.01545 2.85123 R8 2.09151 -0.00212 -0.00234 -0.00995 -0.01229 2.07922 R9 2.75401 0.00009 -0.01488 -0.02025 -0.03563 2.71838 R10 2.88737 0.00235 0.00221 0.00102 0.00162 2.88899 R11 2.03534 0.00327 0.00316 0.00905 0.01222 2.04756 R12 3.05993 0.01529 0.01960 0.04409 0.06419 3.12412 R13 2.68790 -0.00937 -0.00991 -0.02080 -0.03071 2.65719 R14 2.82516 0.00170 -0.00308 -0.01450 -0.01883 2.80633 R15 2.52924 -0.00689 -0.00093 -0.01904 -0.01997 2.50927 R16 2.52777 -0.00292 -0.00130 -0.01108 -0.01239 2.51538 R17 2.04349 -0.00047 0.00232 0.00067 0.00299 2.04649 R18 2.04378 -0.00067 0.00231 0.00018 0.00249 2.04627 R19 2.04018 -0.00027 0.00189 0.00100 0.00289 2.04306 R20 2.04236 -0.00041 0.00214 0.00078 0.00292 2.04528 A1 2.02307 -0.00377 0.01062 -0.00038 0.00858 2.03165 A2 2.08682 -0.00217 -0.01117 -0.02653 -0.03689 2.04993 A3 2.17318 0.00593 0.00053 0.02705 0.02839 2.20158 A4 1.96683 -0.00264 0.00544 -0.00462 0.00171 1.96854 A5 1.87941 -0.00044 -0.00226 -0.01310 -0.01562 1.86379 A6 1.87789 0.00248 -0.00064 0.00771 0.00606 1.88395 A7 1.93472 0.00397 -0.00005 0.02285 0.02300 1.95772 A8 1.94198 0.00375 0.00319 0.02125 0.02347 1.96545 A9 1.85823 -0.00757 -0.00622 -0.03736 -0.04340 1.81483 A10 2.01310 -0.00231 0.00977 0.00353 0.01259 2.02569 A11 1.86232 0.00365 -0.00452 -0.00986 -0.01643 1.84590 A12 1.87214 0.00008 -0.00218 0.00620 0.00391 1.87605 A13 1.85830 -0.00163 -0.00574 -0.00719 -0.01186 1.84644 A14 1.98803 0.00403 0.00754 0.02005 0.02677 2.01479 A15 1.86019 -0.00402 -0.00617 -0.01689 -0.02228 1.83790 A16 2.00777 -0.00383 0.00690 -0.00856 -0.00131 2.00646 A17 2.17450 0.00626 0.00197 0.03202 0.03378 2.20828 A18 2.10076 -0.00241 -0.00888 -0.02329 -0.03238 2.06838 A19 2.09588 0.00700 0.02001 0.03474 0.05454 2.15042 A20 1.68617 -0.00481 -0.02322 -0.01765 -0.03943 1.64674 A21 2.11756 -0.01933 -0.00995 -0.09723 -0.10611 2.01145 A22 2.47490 0.02395 0.03254 0.10885 0.13589 2.61080 A23 1.94290 0.00558 0.00198 0.02455 0.02529 1.96820 A24 2.15313 -0.00372 -0.00352 -0.01775 -0.02068 2.13245 A25 2.18697 -0.00184 0.00153 -0.00661 -0.00448 2.18249 A26 1.94605 0.00481 0.00368 0.02285 0.02756 1.97361 A27 2.14528 -0.00190 -0.00422 -0.01099 -0.01574 2.12954 A28 2.19161 -0.00290 0.00051 -0.01179 -0.01179 2.17982 A29 2.13837 0.00139 0.00452 0.01118 0.01569 2.15406 A30 2.13673 0.00132 0.00500 0.01100 0.01600 2.15273 A31 2.00805 -0.00271 -0.00952 -0.02216 -0.03168 1.97636 A32 2.14079 0.00153 0.00459 0.01232 0.01690 2.15769 A33 2.13518 0.00148 0.00497 0.01178 0.01674 2.15192 A34 2.00721 -0.00301 -0.00955 -0.02409 -0.03365 1.97356 D1 3.09765 -0.00073 -0.00411 -0.00018 -0.00551 3.09215 D2 -1.04639 0.00226 -0.00223 0.01650 0.01362 -1.03277 D3 0.95043 -0.00550 -0.01102 -0.02947 -0.04096 0.90947 D4 -0.02896 0.00034 -0.00203 -0.01024 -0.01314 -0.04210 D5 2.11018 0.00334 -0.00016 0.00644 0.00600 2.11618 D6 -2.17619 -0.00443 -0.00895 -0.03953 -0.04858 -2.22477 D7 0.01922 0.00116 0.00396 -0.00579 -0.00225 0.01696 D8 -3.14131 0.00237 -0.00020 0.00476 0.00416 -3.13716 D9 -3.13819 -0.00006 0.00177 0.00430 0.00548 -3.13271 D10 -0.01553 0.00115 -0.00240 0.01485 0.01189 -0.00364 D11 0.93638 0.00236 -0.00997 -0.00941 -0.01671 0.91968 D12 -2.12383 0.00228 -0.00064 0.03621 0.02751 -2.09633 D13 3.09518 0.00131 -0.00474 -0.00939 -0.01055 3.08463 D14 0.03496 0.00122 0.00459 0.03624 0.03366 0.06862 D15 -1.07348 0.00343 -0.00482 0.00629 0.00350 -1.06998 D16 2.14949 0.00334 0.00451 0.05191 0.04771 2.19720 D17 -0.92469 0.00049 0.01202 0.02229 0.03371 -0.89097 D18 2.19415 0.00081 0.01033 0.02546 0.03555 2.22970 D19 -3.08709 -0.00031 0.00375 0.00913 0.01160 -3.07549 D20 0.03174 0.00001 0.00206 0.01231 0.01344 0.04518 D21 1.08620 -0.00254 0.00584 -0.00743 -0.00196 1.08424 D22 -2.07815 -0.00222 0.00416 -0.00425 -0.00012 -2.07827 D23 3.07829 0.00109 -0.00894 0.00274 -0.00703 3.07126 D24 -0.04524 -0.00017 -0.00491 -0.00796 -0.01364 -0.05888 D25 1.01855 0.00196 -0.00464 0.01653 0.01194 1.03048 D26 -2.10498 0.00070 -0.00060 0.00583 0.00532 -2.09965 D27 -0.96952 0.00481 0.00597 0.03766 0.04320 -0.92631 D28 2.19014 0.00355 0.01000 0.02696 0.03659 2.22673 D29 -0.98221 -0.00388 0.00422 -0.02900 -0.02637 -1.00858 D30 -3.14105 -0.00227 -0.00154 -0.02369 -0.02581 3.11632 D31 1.01397 -0.00397 -0.00377 -0.03432 -0.03914 0.97483 D32 0.91131 0.00112 -0.01178 -0.00927 -0.02157 0.88974 D33 -2.21047 0.00024 -0.01122 -0.01923 -0.03115 -2.24162 D34 -3.12204 0.00116 0.00436 0.01569 0.02023 -3.10181 D35 0.03936 0.00027 0.00493 0.00573 0.01065 0.05001 D36 -1.07819 -0.00120 -0.00225 0.00713 0.00571 -1.07248 D37 2.08321 -0.00208 -0.00168 -0.00284 -0.00387 2.07934 D38 0.03566 0.00051 0.00481 0.01912 0.02472 0.06038 D39 3.06473 -0.00414 -0.00894 -0.06641 -0.08847 2.97626 D40 0.01163 -0.00137 0.00069 -0.00767 -0.00715 0.00449 D41 -3.10647 -0.00171 0.00247 -0.01097 -0.00901 -3.11548 D42 3.13295 -0.00049 0.00005 0.00239 0.00255 3.13550 D43 0.01485 -0.00083 0.00183 -0.00092 0.00069 0.01554 D44 3.12665 0.00052 -0.00061 0.00545 0.00487 3.13152 D45 -0.02401 0.00057 -0.00190 0.00727 0.00539 -0.01862 D46 0.00768 -0.00056 0.00004 -0.00624 -0.00622 0.00145 D47 3.14019 -0.00051 -0.00124 -0.00443 -0.00570 3.13449 D48 0.08620 -0.00166 -0.00407 -0.03189 -0.03616 0.05004 D49 -3.05647 -0.00147 -0.00440 -0.02729 -0.03190 -3.08837 D50 -3.08142 -0.00120 -0.00599 -0.02781 -0.03359 -3.11502 D51 0.05909 -0.00100 -0.00632 -0.02321 -0.02933 0.02976 Item Value Threshold Converged? Maximum Force 0.054218 0.000450 NO RMS Force 0.007970 0.000300 NO Maximum Displacement 0.113802 0.001800 NO RMS Displacement 0.035059 0.001200 NO Predicted change in Energy=-1.395939D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.413823 0.780386 -0.004368 2 6 0 0.071454 0.632935 0.058062 3 6 0 -0.847033 3.139656 0.058981 4 6 0 -1.899361 2.059644 0.007208 5 1 0 -1.213860 4.175283 -0.000394 6 1 0 0.397618 -0.429486 0.095749 7 8 0 -0.030479 2.945945 -1.109357 8 16 0 0.768622 1.535064 -1.431795 9 8 0 1.515579 0.739940 -2.318935 10 1 0 -2.941483 2.354224 -0.027761 11 1 0 -2.005365 -0.128272 -0.047278 12 6 0 0.067231 2.833829 1.245482 13 6 0 0.570267 1.436597 1.238271 14 6 0 0.350282 3.741396 2.172514 15 1 0 0.987624 3.543972 3.025514 16 1 0 -0.027255 4.755968 2.147026 17 6 0 1.358272 0.906162 2.170721 18 1 0 1.732067 -0.107597 2.132813 19 1 0 1.688245 1.447456 3.047946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493884 0.000000 3 C 2.427224 2.669695 0.000000 4 C 1.368350 2.433557 1.508807 0.000000 5 H 3.400783 3.768777 1.100277 2.223937 0.000000 6 H 2.180626 1.111998 3.780116 3.388173 4.879549 7 O 2.797193 2.592928 1.438506 2.350525 2.035058 8 S 2.714803 1.876048 2.721667 3.076370 3.598597 9 O 3.733664 2.783354 4.122506 4.337554 4.962565 10 H 2.193458 3.471022 2.238559 1.083521 2.510315 11 H 1.085091 2.214433 3.468772 2.191160 4.375987 12 C 2.823522 2.500785 1.528789 2.449523 2.234479 13 C 2.431332 1.512475 2.509955 2.828915 3.495397 14 C 4.076575 3.769772 2.502535 3.546509 2.712255 15 H 4.752319 4.256674 3.511376 4.432615 3.794892 16 H 4.728247 4.623086 2.764857 3.918388 2.521238 17 C 3.525811 2.488751 3.783030 4.077190 4.692201 18 H 3.905468 2.758734 4.636506 4.733117 5.618907 19 H 4.402776 3.495263 4.269086 4.742549 5.015539 6 7 8 9 10 6 H 0.000000 7 O 3.609582 0.000000 8 S 2.516047 1.653214 0.000000 9 O 2.906560 2.952936 1.406123 0.000000 10 H 4.349010 3.161317 4.050582 5.265054 0.000000 11 H 2.426008 3.805128 3.518321 4.279166 2.653203 12 C 3.475668 2.359531 3.057214 4.380315 3.302048 13 C 2.194864 2.854888 2.679234 3.746019 3.844120 14 C 4.659554 3.398294 4.246640 5.526280 4.195375 15 H 4.971921 4.300155 4.894004 6.058421 5.116235 16 H 5.592601 3.725618 4.880124 6.201099 4.357843 17 C 2.648078 4.104663 3.704231 4.495485 5.041636 18 H 2.456420 4.789818 4.041410 4.536876 5.707075 19 H 3.728820 4.741588 4.573999 5.416069 5.631747 11 12 13 14 15 11 H 0.000000 12 C 3.839391 0.000000 13 C 3.276481 1.485044 0.000000 14 C 5.044886 1.327849 2.496658 0.000000 15 H 5.646717 2.126015 2.794540 1.082954 0.000000 16 H 5.708213 2.125165 3.493007 1.082840 1.808496 17 C 4.159763 2.497750 1.331081 3.009086 2.797515 18 H 4.326849 3.494428 2.129441 4.089700 3.832110 19 H 5.070117 2.792596 2.127186 2.796191 2.210600 16 17 18 19 16 H 0.000000 17 C 4.091608 0.000000 18 H 5.172010 1.081141 0.000000 19 H 3.834169 1.082315 1.804877 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 0.220358 -0.515431 1.801817 2 6 0 0.460240 0.662737 0.915214 3 6 0 -0.726603 -1.433393 -0.235835 4 6 0 -0.397930 -1.592891 1.228075 5 1 0 -1.161407 -2.313732 -0.732381 6 1 0 0.919177 1.520636 1.453661 7 8 0 0.529499 -1.192998 -0.894406 8 16 0 1.530465 0.063606 -0.504368 9 8 0 2.773401 0.708566 -0.632121 10 1 0 -0.653521 -2.525500 1.716882 11 1 0 0.542709 -0.437846 2.835013 12 6 0 -1.518177 -0.134628 -0.390159 13 6 0 -0.852044 1.024691 0.256064 14 6 0 -2.680868 -0.086817 -1.029726 15 1 0 -3.262414 0.819687 -1.143059 16 1 0 -3.138979 -0.949518 -1.497083 17 6 0 -1.342685 2.261498 0.292877 18 1 0 -0.828708 3.096169 0.748969 19 1 0 -2.301245 2.533264 -0.129868 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5330677 0.9786553 0.8590397 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.4800702071 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: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 3\internal-diels-alder-p1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 0.002121 -0.002616 0.008570 Ang= 1.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.201252411955E-02 A.U. after 16 cycles NFock= 15 Conv=0.98D-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 -0.005666012 0.023548930 -0.002703849 2 6 -0.008435879 -0.011618395 0.012903626 3 6 -0.003054190 -0.010553965 0.002938308 4 6 0.004816466 -0.023124262 0.001278442 5 1 -0.000833148 0.000974114 0.000789194 6 1 -0.000230032 0.003945702 -0.001622036 7 8 0.007060812 -0.003675093 -0.008563742 8 16 0.003434518 0.032808688 -0.003632094 9 8 -0.002211224 -0.015295243 -0.000058771 10 1 0.002902525 -0.003277796 -0.000515021 11 1 -0.000925511 0.003816242 -0.001080351 12 6 -0.002360970 -0.002616342 -0.001505729 13 6 -0.001623402 0.001004312 -0.009069415 14 6 0.002070121 0.006291097 0.005471811 15 1 -0.000352249 0.000754643 -0.000275023 16 1 0.000355866 -0.000675880 0.000567889 17 6 0.005070916 -0.002109506 0.005091170 18 1 -0.000725687 0.000365992 0.000784535 19 1 0.000707079 -0.000563238 -0.000798946 ------------------------------------------------------------------- Cartesian Forces: Max 0.032808688 RMS 0.007750368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026274022 RMS 0.004294695 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 DE= -1.23D-02 DEPred=-1.40D-02 R= 8.83D-01 TightC=F SS= 1.41D+00 RLast= 3.67D-01 DXNew= 1.4270D+00 1.1020D+00 Trust test= 8.83D-01 RLast= 3.67D-01 DXMaxT set to 1.10D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00431 0.00443 0.00577 0.00921 0.00957 Eigenvalues --- 0.01582 0.02668 0.02681 0.02682 0.02683 Eigenvalues --- 0.02755 0.03634 0.04775 0.05277 0.07097 Eigenvalues --- 0.07774 0.08042 0.10796 0.11509 0.13007 Eigenvalues --- 0.13230 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16100 0.16866 0.18767 0.19904 0.24993 Eigenvalues --- 0.24996 0.27112 0.27540 0.28282 0.28377 Eigenvalues --- 0.29838 0.30614 0.31409 0.31964 0.36789 Eigenvalues --- 0.37220 0.37230 0.37230 0.37230 0.37232 Eigenvalues --- 0.42389 0.53660 0.54348 0.58591 0.71793 Eigenvalues --- 0.88946 RFO step: Lambda=-8.09463077D-03 EMin= 4.31170270D-03 Quartic linear search produced a step of 0.01848. Iteration 1 RMS(Cart)= 0.03727013 RMS(Int)= 0.00348348 Iteration 2 RMS(Cart)= 0.00234801 RMS(Int)= 0.00259810 Iteration 3 RMS(Cart)= 0.00002600 RMS(Int)= 0.00259804 Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.00259804 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82303 -0.00188 -0.00043 -0.01340 -0.01454 2.80849 R2 2.58581 -0.02627 0.00217 -0.03954 -0.03558 2.55022 R3 2.05053 -0.00265 0.00030 0.00047 0.00077 2.05129 R4 2.10137 -0.00389 -0.00024 -0.01888 -0.01911 2.08226 R5 3.54522 0.00772 0.00318 0.07539 0.07817 3.62338 R6 2.85816 -0.00155 -0.00016 -0.00725 -0.00674 2.85142 R7 2.85123 0.00200 -0.00029 -0.00185 0.00009 2.85132 R8 2.07922 0.00115 -0.00023 -0.00038 -0.00060 2.07862 R9 2.71838 0.00871 -0.00066 0.01296 0.01230 2.73068 R10 2.88899 0.00074 0.00003 0.00655 0.00485 2.89384 R11 2.04756 -0.00367 0.00023 -0.00366 -0.00343 2.04413 R12 3.12412 -0.00980 0.00119 0.01302 0.01411 3.13823 R13 2.65719 0.00751 -0.00057 -0.00358 -0.00415 2.65304 R14 2.80633 -0.00065 -0.00035 -0.00254 -0.00431 2.80202 R15 2.50927 0.00882 -0.00037 0.01051 0.01015 2.51942 R16 2.51538 0.00747 -0.00023 0.01071 0.01048 2.52586 R17 2.04649 -0.00056 0.00006 -0.00042 -0.00036 2.04612 R18 2.04627 -0.00077 0.00005 -0.00119 -0.00115 2.04513 R19 2.04306 -0.00062 0.00005 -0.00067 -0.00062 2.04244 R20 2.04528 -0.00071 0.00005 -0.00089 -0.00083 2.04445 A1 2.03165 0.00252 0.00016 0.01205 0.01008 2.04173 A2 2.04993 0.00169 -0.00068 -0.00114 -0.00078 2.04915 A3 2.20158 -0.00421 0.00052 -0.01084 -0.00927 2.19231 A4 1.96854 0.00151 0.00003 0.00624 0.00720 1.97574 A5 1.86379 -0.00170 -0.00029 -0.01242 -0.01303 1.85077 A6 1.88395 0.00245 0.00011 0.03504 0.03439 1.91834 A7 1.95772 -0.00103 0.00043 -0.01643 -0.01575 1.94198 A8 1.96545 -0.00091 0.00043 0.01795 0.01614 1.98158 A9 1.81483 -0.00042 -0.00080 -0.03311 -0.03334 1.78148 A10 2.02569 0.00047 0.00023 -0.01043 -0.00975 2.01594 A11 1.84590 0.00015 -0.00030 0.00822 0.00605 1.85195 A12 1.87605 0.00073 0.00007 0.01152 0.01139 1.88745 A13 1.84644 -0.00236 -0.00022 -0.00623 -0.00642 1.84002 A14 2.01479 -0.00193 0.00049 -0.00640 -0.00620 2.00860 A15 1.83790 0.00337 -0.00041 0.00561 0.00691 1.84481 A16 2.00646 0.00213 -0.00002 -0.00299 -0.00237 2.00409 A17 2.20828 -0.00349 0.00062 0.00017 0.00012 2.20840 A18 2.06838 0.00136 -0.00060 0.00240 0.00116 2.06955 A19 2.15042 -0.00508 0.00101 -0.01351 -0.01270 2.13772 A20 1.64674 0.00083 -0.00073 -0.00931 -0.00992 1.63682 A21 2.01145 -0.01541 -0.00196 -0.11004 -0.10763 1.90382 A22 2.61080 0.01367 0.00251 0.09956 0.09189 2.70269 A23 1.96820 -0.00362 0.00047 -0.00857 -0.00918 1.95901 A24 2.13245 0.00130 -0.00038 -0.00070 -0.00060 2.13185 A25 2.18249 0.00232 -0.00008 0.00942 0.00982 2.19231 A26 1.97361 -0.00142 0.00051 0.00128 0.00325 1.97686 A27 2.12954 0.00117 -0.00029 0.00068 -0.00036 2.12918 A28 2.17982 0.00022 -0.00022 -0.00191 -0.00283 2.17699 A29 2.15406 0.00056 0.00029 0.00863 0.00892 2.16298 A30 2.15273 0.00025 0.00030 0.00687 0.00717 2.15990 A31 1.97636 -0.00081 -0.00059 -0.01548 -0.01607 1.96029 A32 2.15769 0.00013 0.00031 0.00628 0.00659 2.16428 A33 2.15192 0.00051 0.00031 0.00889 0.00919 2.16112 A34 1.97356 -0.00065 -0.00062 -0.01517 -0.01579 1.95777 D1 3.09215 0.00054 -0.00010 -0.00016 -0.00208 3.09007 D2 -1.03277 -0.00099 0.00025 -0.02563 -0.02639 -1.05916 D3 0.90947 -0.00116 -0.00076 -0.05350 -0.05559 0.85388 D4 -0.04210 0.00099 -0.00024 -0.00980 -0.01117 -0.05326 D5 2.11618 -0.00054 0.00011 -0.03527 -0.03548 2.08069 D6 -2.22477 -0.00070 -0.00090 -0.06314 -0.06469 -2.28946 D7 0.01696 0.00158 -0.00004 0.04075 0.04025 0.05722 D8 -3.13716 0.00099 0.00008 -0.00002 0.00023 -3.13692 D9 -3.13271 0.00112 0.00010 0.05141 0.05023 -3.08248 D10 -0.00364 0.00052 0.00022 0.01063 0.01021 0.00657 D11 0.91968 -0.00188 -0.00031 -0.01424 -0.01239 0.90729 D12 -2.09633 0.00016 0.00051 0.05815 0.04774 -2.04858 D13 3.08463 -0.00182 -0.00019 -0.02556 -0.02202 3.06260 D14 0.06862 0.00022 0.00062 0.04683 0.03811 0.10673 D15 -1.06998 -0.00375 0.00006 -0.03386 -0.03127 -1.10125 D16 2.19720 -0.00171 0.00088 0.03852 0.02886 2.22607 D17 -0.89097 0.00329 0.00062 0.04974 0.05013 -0.84085 D18 2.22970 0.00205 0.00066 0.05223 0.05319 2.28289 D19 -3.07549 0.00016 0.00021 0.00351 0.00168 -3.07381 D20 0.04518 -0.00107 0.00025 0.00600 0.00474 0.04992 D21 1.08424 0.00218 -0.00004 0.03489 0.03336 1.11760 D22 -2.07827 0.00095 0.00000 0.03738 0.03642 -2.04185 D23 3.07126 -0.00001 -0.00013 -0.00864 -0.00863 3.06263 D24 -0.05888 0.00057 -0.00025 0.02867 0.02798 -0.03089 D25 1.03048 0.00257 0.00022 -0.00066 0.00070 1.03118 D26 -2.09965 0.00315 0.00010 0.03665 0.03732 -2.06234 D27 -0.92631 -0.00164 0.00080 -0.01574 -0.01504 -0.94136 D28 2.22673 -0.00106 0.00068 0.02156 0.02158 2.24831 D29 -1.00858 0.00017 -0.00049 -0.02491 -0.02553 -1.03410 D30 3.11632 0.00078 -0.00048 -0.01381 -0.01396 3.10235 D31 0.97483 0.00249 -0.00072 -0.00613 -0.00706 0.96777 D32 0.88974 -0.00164 -0.00040 0.00515 0.00450 0.89424 D33 -2.24162 -0.00094 -0.00058 -0.01077 -0.01181 -2.25343 D34 -3.10181 -0.00194 0.00037 -0.00421 -0.00390 -3.10571 D35 0.05001 -0.00125 0.00020 -0.02012 -0.02021 0.02980 D36 -1.07248 -0.00365 0.00011 -0.01160 -0.01057 -1.08305 D37 2.07934 -0.00295 -0.00007 -0.02752 -0.02688 2.05246 D38 0.06038 0.00120 0.00046 0.02595 0.02597 0.08635 D39 2.97626 -0.00952 -0.00163 -0.15657 -0.17149 2.80477 D40 0.00449 -0.00154 -0.00013 -0.02746 -0.02792 -0.02343 D41 -3.11548 -0.00027 -0.00017 -0.03007 -0.03112 3.13659 D42 3.13550 -0.00226 0.00005 -0.01108 -0.01101 3.12449 D43 0.01554 -0.00100 0.00001 -0.01369 -0.01421 0.00133 D44 3.13152 -0.00034 0.00009 0.01148 0.01178 -3.13988 D45 -0.01862 -0.00023 0.00010 0.01489 0.01520 -0.00342 D46 0.00145 0.00048 -0.00012 -0.00633 -0.00666 -0.00521 D47 3.13449 0.00059 -0.00011 -0.00292 -0.00324 3.13125 D48 0.05004 -0.00003 -0.00067 -0.03057 -0.03155 0.01849 D49 -3.08837 0.00003 -0.00059 -0.02800 -0.02890 -3.11727 D50 -3.11502 -0.00143 -0.00062 -0.02774 -0.02805 3.14012 D51 0.02976 -0.00138 -0.00054 -0.02517 -0.02540 0.00436 Item Value Threshold Converged? Maximum Force 0.026274 0.000450 NO RMS Force 0.004295 0.000300 NO Maximum Displacement 0.179101 0.001800 NO RMS Displacement 0.038037 0.001200 NO Predicted change in Energy=-4.544180D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.422946 0.791639 -0.032981 2 6 0 0.050435 0.630815 0.076737 3 6 0 -0.853928 3.131118 0.070860 4 6 0 -1.905629 2.051413 0.001526 5 1 0 -1.230820 4.163299 0.021239 6 1 0 0.372035 -0.422956 0.093650 7 8 0 -0.031076 2.965435 -1.105374 8 16 0 0.798233 1.562190 -1.423199 9 8 0 1.478324 0.645164 -2.240239 10 1 0 -2.944916 2.344714 -0.061289 11 1 0 -2.017814 -0.110551 -0.135409 12 6 0 0.060400 2.830390 1.261917 13 6 0 0.570277 1.438210 1.240642 14 6 0 0.345650 3.747525 2.186559 15 1 0 0.988911 3.566988 3.038613 16 1 0 -0.036798 4.759751 2.167543 17 6 0 1.390606 0.913573 2.156275 18 1 0 1.754211 -0.103903 2.129892 19 1 0 1.763446 1.458290 3.013437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486187 0.000000 3 C 2.409923 2.658838 0.000000 4 C 1.349521 2.418665 1.508855 0.000000 5 H 3.377565 3.758075 1.099957 2.217164 0.000000 6 H 2.170998 1.101883 3.759647 3.364334 4.858818 7 O 2.795124 2.618106 1.445013 2.361062 2.035564 8 S 2.731316 1.917412 2.724588 3.095165 3.601280 9 O 3.648399 2.721664 4.118318 4.295834 4.983073 10 H 2.174681 3.453784 2.237884 1.081706 2.500437 11 H 1.085498 2.207325 3.450449 2.169200 4.348527 12 C 2.834357 2.498575 1.531356 2.461841 2.232303 13 C 2.452164 1.508906 2.502536 2.835761 3.486689 14 C 4.097750 3.775233 2.509010 3.566431 2.710487 15 H 4.791066 4.274875 3.520455 4.460856 3.793065 16 H 4.744431 4.628951 2.777810 3.939448 2.527462 17 C 3.567042 2.490078 3.782116 4.099121 4.689453 18 H 3.946434 2.767329 4.637603 4.750764 5.618348 19 H 4.458494 3.499046 4.278757 4.783880 5.023539 6 7 8 9 10 6 H 0.000000 7 O 3.616815 0.000000 8 S 2.534418 1.660681 0.000000 9 O 2.794958 2.991633 1.403929 0.000000 10 H 4.322750 3.156877 4.059348 5.215492 0.000000 11 H 2.421041 3.788093 3.519458 4.150228 2.625517 12 C 3.470767 2.372904 3.059833 4.364725 3.319440 13 C 2.195183 2.863186 2.676449 3.683748 3.856599 14 C 4.666249 3.404470 4.243922 5.523055 4.224752 15 H 4.997299 4.309858 4.895237 6.053335 5.155419 16 H 5.597198 3.732504 4.880072 6.217231 4.388308 17 C 2.660492 4.107271 3.685681 4.405573 5.075678 18 H 2.481630 4.803648 4.039086 4.442438 5.734003 19 H 3.741692 4.738818 4.541604 5.323868 5.692834 11 12 13 14 15 11 H 0.000000 12 C 3.862723 0.000000 13 C 3.315176 1.482765 0.000000 14 C 5.085495 1.333217 2.505625 0.000000 15 H 5.713065 2.135734 2.817739 1.082762 0.000000 16 H 5.740022 2.133551 3.501474 1.082234 1.798201 17 C 4.232962 2.498702 1.336626 3.020619 2.824977 18 H 4.399977 3.497492 2.137891 4.101311 3.858354 19 H 5.164728 2.801936 2.137020 2.816819 2.246586 16 17 18 19 16 H 0.000000 17 C 4.102523 0.000000 18 H 5.183074 1.080815 0.000000 19 H 3.854356 1.081874 1.794765 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 0.276040 -0.582211 1.775745 2 6 0 0.475221 0.627566 0.935793 3 6 0 -0.749948 -1.419750 -0.237611 4 6 0 -0.378624 -1.618543 1.211265 5 1 0 -1.214434 -2.286362 -0.730707 6 1 0 0.969637 1.452657 1.473310 7 8 0 0.491435 -1.196119 -0.942608 8 16 0 1.513110 0.059892 -0.573180 9 8 0 2.742157 0.738430 -0.566260 10 1 0 -0.610563 -2.565624 1.679592 11 1 0 0.669353 -0.558549 2.787205 12 6 0 -1.534117 -0.109516 -0.353450 13 6 0 -0.829205 1.025262 0.289955 14 6 0 -2.710371 -0.039547 -0.977148 15 1 0 -3.288113 0.870699 -1.077355 16 1 0 -3.194129 -0.886959 -1.445231 17 6 0 -1.285902 2.280776 0.330951 18 1 0 -0.762500 3.099197 0.804659 19 1 0 -2.226306 2.593966 -0.102643 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5212184 0.9861659 0.8601791 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.4401564459 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: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 3\internal-diels-alder-p1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999885 -0.011521 -0.008851 0.004443 Ang= -1.74 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) = -0.769132464546E-02 A.U. after 16 cycles NFock= 15 Conv=0.69D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001656869 0.003652404 -0.001078961 2 6 -0.001618719 -0.001341419 0.003987673 3 6 -0.001554206 -0.007870969 0.002682367 4 6 0.000050085 -0.003386227 -0.001625921 5 1 -0.000531582 0.001618743 0.000456910 6 1 0.001480803 0.000204718 -0.001090325 7 8 0.007428845 -0.007743399 -0.006037538 8 16 -0.004525250 0.030424774 0.011938625 9 8 -0.000128610 -0.016047265 -0.006830634 10 1 0.001350404 -0.001922626 0.000004198 11 1 -0.001025535 0.002011133 -0.000090564 12 6 -0.000808400 0.003061259 -0.000325690 13 6 0.001422551 -0.003208496 -0.001237946 14 6 0.000462271 0.001181607 0.001155141 15 1 -0.000400332 -0.000615059 -0.000820088 16 1 -0.000253514 -0.000853084 -0.000537174 17 6 0.001532830 0.000183177 0.001145194 18 1 -0.000829222 0.000327570 -0.000620739 19 1 -0.000395551 0.000323160 -0.001074529 ------------------------------------------------------------------- Cartesian Forces: Max 0.030424774 RMS 0.005493821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014394743 RMS 0.002494240 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 4 5 DE= -5.68D-03 DEPred=-4.54D-03 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 3.20D-01 DXNew= 1.8533D+00 9.5903D-01 Trust test= 1.25D+00 RLast= 3.20D-01 DXMaxT set to 1.10D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00441 0.00445 0.00575 0.00931 0.00963 Eigenvalues --- 0.01597 0.02388 0.02682 0.02682 0.02683 Eigenvalues --- 0.02769 0.02877 0.04785 0.04925 0.07343 Eigenvalues --- 0.07652 0.07845 0.10846 0.10974 0.13148 Eigenvalues --- 0.14020 0.15936 0.15985 0.16000 0.16001 Eigenvalues --- 0.16003 0.16223 0.18380 0.20192 0.24965 Eigenvalues --- 0.24992 0.26896 0.27234 0.27674 0.28329 Eigenvalues --- 0.29906 0.30552 0.31485 0.31910 0.36752 Eigenvalues --- 0.37182 0.37227 0.37230 0.37231 0.37232 Eigenvalues --- 0.42059 0.53788 0.54454 0.62273 0.66626 Eigenvalues --- 0.88334 RFO step: Lambda=-3.15550482D-03 EMin= 4.41468086D-03 Quartic linear search produced a step of 0.60781. Iteration 1 RMS(Cart)= 0.04453239 RMS(Int)= 0.00629501 Iteration 2 RMS(Cart)= 0.00417008 RMS(Int)= 0.00366629 Iteration 3 RMS(Cart)= 0.00013408 RMS(Int)= 0.00366468 Iteration 4 RMS(Cart)= 0.00000287 RMS(Int)= 0.00366468 Iteration 5 RMS(Cart)= 0.00000010 RMS(Int)= 0.00366468 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80849 0.00033 -0.00884 0.00303 -0.00640 2.80209 R2 2.55022 -0.00650 -0.02163 0.00151 -0.01754 2.53268 R3 2.05129 -0.00110 0.00047 -0.00184 -0.00138 2.04992 R4 2.08226 0.00022 -0.01162 0.00373 -0.00788 2.07437 R5 3.62338 -0.00080 0.04751 0.00059 0.04720 3.67059 R6 2.85142 -0.00182 -0.00410 -0.01066 -0.01402 2.83740 R7 2.85132 0.00031 0.00006 -0.00259 0.00031 2.85163 R8 2.07862 0.00168 -0.00037 0.00705 0.00669 2.08531 R9 2.73068 0.00455 0.00747 0.00896 0.01677 2.74745 R10 2.89384 -0.00127 0.00295 -0.00361 -0.00285 2.89099 R11 2.04413 -0.00182 -0.00208 -0.00444 -0.00652 2.03761 R12 3.13823 -0.01165 0.00858 -0.02320 -0.01481 3.12342 R13 2.65304 0.01439 -0.00252 0.02337 0.02085 2.67389 R14 2.80202 0.00064 -0.00262 0.00573 0.00107 2.80309 R15 2.51942 -0.00038 0.00617 -0.00613 0.00004 2.51945 R16 2.52586 -0.00052 0.00637 -0.00535 0.00102 2.52687 R17 2.04612 -0.00078 -0.00022 -0.00303 -0.00325 2.04287 R18 2.04513 -0.00070 -0.00070 -0.00257 -0.00326 2.04186 R19 2.04244 -0.00057 -0.00037 -0.00206 -0.00244 2.04001 R20 2.04445 -0.00082 -0.00051 -0.00310 -0.00361 2.04084 A1 2.04173 -0.00032 0.00612 -0.00252 0.00109 2.04282 A2 2.04915 0.00218 -0.00047 0.01432 0.01504 2.06419 A3 2.19231 -0.00186 -0.00564 -0.01180 -0.01620 2.17610 A4 1.97574 0.00050 0.00438 0.00546 0.01086 1.98660 A5 1.85077 -0.00159 -0.00792 -0.00198 -0.01094 1.83983 A6 1.91834 0.00234 0.02090 0.01243 0.03240 1.95074 A7 1.94198 0.00023 -0.00957 -0.01296 -0.02191 1.92007 A8 1.98158 -0.00063 0.00981 0.00827 0.01447 1.99606 A9 1.78148 -0.00107 -0.02027 -0.01397 -0.03314 1.74834 A10 2.01594 -0.00034 -0.00593 -0.00392 -0.00894 2.00700 A11 1.85195 0.00010 0.00368 -0.00345 -0.00198 1.84996 A12 1.88745 0.00138 0.00692 0.02021 0.02649 1.91394 A13 1.84002 -0.00067 -0.00390 -0.00456 -0.00862 1.83141 A14 2.00860 -0.00105 -0.00377 -0.00813 -0.01231 1.99628 A15 1.84481 0.00068 0.00420 -0.00095 0.00539 1.85020 A16 2.00409 0.00022 -0.00144 -0.00066 -0.00179 2.00230 A17 2.20840 -0.00159 0.00007 -0.00682 -0.00775 2.20065 A18 2.06955 0.00137 0.00071 0.01099 0.01068 2.08023 A19 2.13772 -0.00301 -0.00772 -0.02440 -0.03281 2.10491 A20 1.63682 0.00337 -0.00603 0.02177 0.01646 1.65327 A21 1.90382 -0.00847 -0.06542 -0.05385 -0.11161 1.79221 A22 2.70269 0.00410 0.05585 0.00732 0.04202 2.74471 A23 1.95901 -0.00092 -0.00558 0.00370 -0.00337 1.95564 A24 2.13185 0.00045 -0.00037 -0.00156 -0.00122 2.13062 A25 2.19231 0.00047 0.00597 -0.00209 0.00458 2.19689 A26 1.97686 -0.00131 0.00197 -0.00847 -0.00478 1.97208 A27 2.12918 0.00112 -0.00022 0.00691 0.00579 2.13497 A28 2.17699 0.00019 -0.00172 0.00175 -0.00086 2.17613 A29 2.16298 -0.00054 0.00542 -0.00576 -0.00035 2.16263 A30 2.15990 -0.00050 0.00436 -0.00478 -0.00043 2.15946 A31 1.96029 0.00104 -0.00977 0.01057 0.00079 1.96108 A32 2.16428 -0.00069 0.00400 -0.00635 -0.00235 2.16193 A33 2.16112 -0.00045 0.00559 -0.00476 0.00083 2.16194 A34 1.95777 0.00114 -0.00960 0.01114 0.00154 1.95931 D1 3.09007 0.00105 -0.00126 0.06455 0.06134 -3.13178 D2 -1.05916 0.00055 -0.01604 0.05035 0.03312 -1.02604 D3 0.85388 -0.00043 -0.03379 0.03874 0.00332 0.85719 D4 -0.05326 0.00099 -0.00679 0.05845 0.05042 -0.00285 D5 2.08069 0.00049 -0.02157 0.04425 0.02220 2.10289 D6 -2.28946 -0.00049 -0.03932 0.03264 -0.00761 -2.29706 D7 0.05722 0.00046 0.02447 -0.06717 -0.04315 0.01407 D8 -3.13692 0.00054 0.00014 0.01352 0.01368 -3.12324 D9 -3.08248 0.00052 0.03053 -0.06055 -0.03149 -3.11397 D10 0.00657 0.00060 0.00621 0.02015 0.02535 0.03192 D11 0.90729 -0.00005 -0.00753 0.00609 0.00195 0.90924 D12 -2.04858 0.00110 0.02902 0.05821 0.07315 -1.97543 D13 3.06260 -0.00033 -0.01339 0.00370 -0.00457 3.05803 D14 0.10673 0.00081 0.02316 0.05582 0.06662 0.17335 D15 -1.10125 -0.00160 -0.01901 -0.00107 -0.01626 -1.11751 D16 2.22607 -0.00045 0.01754 0.05105 0.05493 2.28100 D17 -0.84085 0.00116 0.03047 0.01750 0.04802 -0.79283 D18 2.28289 0.00117 0.03233 0.02840 0.06146 2.34434 D19 -3.07381 -0.00097 0.00102 -0.00687 -0.00842 -3.08223 D20 0.04992 -0.00095 0.00288 0.00404 0.00502 0.05494 D21 1.11760 -0.00026 0.02028 0.01329 0.03125 1.14885 D22 -2.04185 -0.00025 0.02214 0.02419 0.04469 -1.99716 D23 3.06263 0.00027 -0.00525 0.05149 0.04674 3.10936 D24 -0.03089 0.00028 0.01701 -0.02180 -0.00531 -0.03620 D25 1.03118 0.00122 0.00042 0.06167 0.06360 1.09478 D26 -2.06234 0.00123 0.02268 -0.01161 0.01155 -2.05079 D27 -0.94136 -0.00024 -0.00914 0.05526 0.04610 -0.89525 D28 2.24831 -0.00022 0.01311 -0.01803 -0.00594 2.24237 D29 -1.03410 -0.00064 -0.01551 0.00034 -0.01424 -1.04834 D30 3.10235 0.00005 -0.00849 0.00907 0.00154 3.10389 D31 0.96777 0.00126 -0.00429 0.02125 0.01738 0.98515 D32 0.89424 -0.00009 0.00273 0.00195 0.00447 0.89871 D33 -2.25343 -0.00008 -0.00718 0.01027 0.00253 -2.25090 D34 -3.10571 -0.00020 -0.00237 0.00793 0.00553 -3.10018 D35 0.02980 -0.00019 -0.01228 0.01625 0.00359 0.03340 D36 -1.08305 -0.00114 -0.00643 -0.00269 -0.00812 -1.09117 D37 2.05246 -0.00113 -0.01634 0.00563 -0.01005 2.04241 D38 0.08635 0.00009 0.01579 -0.02034 -0.00586 0.08049 D39 2.80477 -0.00791 -0.10424 -0.16070 -0.27888 2.52588 D40 -0.02343 -0.00087 -0.01697 -0.02768 -0.04518 -0.06862 D41 3.13659 -0.00089 -0.01892 -0.03899 -0.05907 3.07752 D42 3.12449 -0.00088 -0.00669 -0.03635 -0.04314 3.08135 D43 0.00133 -0.00090 -0.00864 -0.04766 -0.05702 -0.05569 D44 -3.13988 -0.00005 0.00716 -0.00884 -0.00141 -3.14130 D45 -0.00342 0.00013 0.00924 -0.00089 0.00862 0.00520 D46 -0.00521 -0.00004 -0.00405 0.00066 -0.00366 -0.00887 D47 3.13125 0.00014 -0.00197 0.00861 0.00637 3.13762 D48 0.01849 -0.00019 -0.01918 -0.00713 -0.02670 -0.00821 D49 -3.11727 -0.00030 -0.01757 -0.01371 -0.03167 3.13424 D50 3.14012 -0.00019 -0.01705 0.00497 -0.01169 3.12843 D51 0.00436 -0.00030 -0.01544 -0.00162 -0.01666 -0.01230 Item Value Threshold Converged? Maximum Force 0.014395 0.000450 NO RMS Force 0.002494 0.000300 NO Maximum Displacement 0.194378 0.001800 NO RMS Displacement 0.047425 0.001200 NO Predicted change in Energy=-2.962667D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.432391 0.801853 -0.043885 2 6 0 0.033090 0.629299 0.102033 3 6 0 -0.842266 3.126276 0.073958 4 6 0 -1.900396 2.057700 -0.051122 5 1 0 -1.219500 4.162611 0.036422 6 1 0 0.359374 -0.418746 0.091508 7 8 0 0.003086 2.992516 -1.101319 8 16 0 0.817169 1.584657 -1.396430 9 8 0 1.384803 0.542304 -2.166763 10 1 0 -2.935254 2.349383 -0.132509 11 1 0 -2.046366 -0.086280 -0.148672 12 6 0 0.054971 2.824014 1.275636 13 6 0 0.577707 1.436178 1.245185 14 6 0 0.316259 3.736906 2.211520 15 1 0 0.945452 3.555745 3.071722 16 1 0 -0.081499 4.741437 2.197399 17 6 0 1.439702 0.928139 2.132240 18 1 0 1.802804 -0.088105 2.104263 19 1 0 1.851855 1.487217 2.959214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482802 0.000000 3 C 2.401058 2.646117 0.000000 4 C 1.340237 2.408767 1.509018 0.000000 5 H 3.368451 3.749344 1.103496 2.214030 0.000000 6 H 2.172237 1.097711 3.743185 3.355546 4.846102 7 O 2.824494 2.652122 1.453888 2.366440 2.039189 8 S 2.739102 1.942391 2.700436 3.069003 3.584261 9 O 3.537027 2.642372 4.081371 4.191050 4.974238 10 H 2.159004 3.438716 2.242050 1.078255 2.502028 11 H 1.084770 2.213379 3.438014 2.151157 4.332556 12 C 2.835933 2.488894 1.529845 2.484146 2.225257 13 C 2.470741 1.501485 2.498905 2.864907 3.482025 14 C 4.093796 3.766609 2.506835 3.585086 2.696449 15 H 4.790102 4.267968 3.516670 4.482761 3.777348 16 H 4.729544 4.616641 2.774259 3.945463 2.509962 17 C 3.605605 2.487891 3.778321 4.147196 4.682480 18 H 3.984099 2.766853 4.631498 4.792061 5.610603 19 H 4.502733 3.493911 4.274284 4.844271 5.013349 6 7 8 9 10 6 H 0.000000 7 O 3.631321 0.000000 8 S 2.537157 1.652842 0.000000 9 O 2.659871 3.007965 1.414964 0.000000 10 H 4.308978 3.160072 4.032738 5.105548 0.000000 11 H 2.440452 3.819264 3.542424 4.029979 2.592843 12 C 3.465589 2.383485 3.042513 4.338752 3.339100 13 C 2.195309 2.873754 2.656600 3.618260 3.882380 14 C 4.665378 3.409853 4.230885 5.524187 4.241702 15 H 5.002174 4.315039 4.885288 6.059339 5.175161 16 H 5.590764 3.734625 4.867080 6.231266 4.392529 17 C 2.673162 4.096514 3.642812 4.316632 5.127305 18 H 2.498799 4.796349 4.003057 4.337488 5.778727 19 H 3.752857 4.708695 4.477914 5.233225 5.763548 11 12 13 14 15 11 H 0.000000 12 C 3.861875 0.000000 13 C 3.338634 1.483330 0.000000 14 C 5.076343 1.333238 2.509085 0.000000 15 H 5.708438 2.134084 2.822063 1.081042 0.000000 16 H 5.715908 2.131850 3.502285 1.080506 1.795810 17 C 4.287689 2.499118 1.337163 3.026150 2.833942 18 H 4.460026 3.495994 2.135957 4.105122 3.866351 19 H 5.227904 2.801830 2.136341 2.824571 2.261202 16 17 18 19 16 H 0.000000 17 C 4.106037 0.000000 18 H 5.184953 1.079526 0.000000 19 H 3.861109 1.079965 1.793038 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 0.333491 -0.609163 1.758048 2 6 0 0.485238 0.617791 0.939354 3 6 0 -0.750009 -1.409449 -0.229577 4 6 0 -0.297634 -1.646328 1.190417 5 1 0 -1.241837 -2.271391 -0.712136 6 1 0 1.017665 1.429618 1.451632 7 8 0 0.460321 -1.187009 -1.003795 8 16 0 1.474150 0.066338 -0.638883 9 8 0 2.705068 0.747679 -0.488096 10 1 0 -0.501344 -2.597585 1.655440 11 1 0 0.746663 -0.611900 2.761047 12 6 0 -1.545210 -0.104724 -0.305576 13 6 0 -0.813193 1.030116 0.308067 14 6 0 -2.748732 -0.041289 -0.875693 15 1 0 -3.335832 0.863710 -0.945985 16 1 0 -3.249448 -0.891384 -1.316280 17 6 0 -1.242728 2.296373 0.317985 18 1 0 -0.704417 3.110676 0.778971 19 1 0 -2.168296 2.621526 -0.133595 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5194643 1.0008316 0.8654790 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.8247100623 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: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 3\internal-diels-alder-p1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999929 -0.004800 -0.010888 -0.000223 Ang= -1.36 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) = -0.110765459394E-01 A.U. after 15 cycles NFock= 14 Conv=0.91D-08 -V/T= 0.9997 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 0.001786511 -0.006159791 -0.001527782 2 6 -0.000112111 0.003636268 -0.001020450 3 6 -0.003171814 -0.002072798 -0.002738205 4 6 -0.000596047 0.007055461 0.004992783 5 1 -0.000158147 0.000644899 0.000030462 6 1 0.001576689 -0.001656864 -0.000487896 7 8 0.004352396 -0.009088714 -0.001691256 8 16 0.000495681 0.016909855 0.012946803 9 8 -0.002822740 -0.009074223 -0.008727870 10 1 -0.000257588 0.000155667 -0.001376903 11 1 -0.000011652 -0.000136963 -0.000575629 12 6 -0.001091812 0.001645617 -0.001725462 13 6 0.000266799 -0.002126572 0.002519928 14 6 -0.000302298 0.000049467 0.000780075 15 1 0.000308512 -0.000759581 -0.000159788 16 1 -0.000352377 0.000165985 -0.000624627 17 6 0.000894591 0.000565854 0.000186931 18 1 -0.000366586 -0.000407831 -0.000701950 19 1 -0.000438010 0.000654264 -0.000099164 ------------------------------------------------------------------- Cartesian Forces: Max 0.016909855 RMS 0.003995510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010303889 RMS 0.001732800 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 6 DE= -3.39D-03 DEPred=-2.96D-03 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 3.98D-01 DXNew= 1.8533D+00 1.1935D+00 Trust test= 1.14D+00 RLast= 3.98D-01 DXMaxT set to 1.19D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00434 0.00446 0.00610 0.00952 0.00975 Eigenvalues --- 0.01532 0.01654 0.02682 0.02682 0.02685 Eigenvalues --- 0.02714 0.03029 0.04686 0.04766 0.07566 Eigenvalues --- 0.07820 0.08018 0.10706 0.11886 0.13161 Eigenvalues --- 0.14232 0.15994 0.16000 0.16000 0.16002 Eigenvalues --- 0.16086 0.16568 0.18347 0.20518 0.24911 Eigenvalues --- 0.24986 0.26425 0.27575 0.27624 0.28346 Eigenvalues --- 0.29868 0.30641 0.31441 0.32110 0.36683 Eigenvalues --- 0.37224 0.37229 0.37230 0.37231 0.37258 Eigenvalues --- 0.41699 0.53880 0.54682 0.61817 0.67147 Eigenvalues --- 0.85223 RFO step: Lambda=-2.93202879D-03 EMin= 4.34371045D-03 Quartic linear search produced a step of 0.36233. Iteration 1 RMS(Cart)= 0.03586097 RMS(Int)= 0.01081288 Iteration 2 RMS(Cart)= 0.00842684 RMS(Int)= 0.00182603 Iteration 3 RMS(Cart)= 0.00017804 RMS(Int)= 0.00181413 Iteration 4 RMS(Cart)= 0.00000038 RMS(Int)= 0.00181413 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80209 -0.00013 -0.00232 -0.00201 -0.00454 2.79755 R2 2.53268 0.00482 -0.00636 0.00590 -0.00006 2.53262 R3 2.04992 0.00017 -0.00050 -0.00169 -0.00219 2.04773 R4 2.07437 0.00206 -0.00286 0.00660 0.00374 2.07812 R5 3.67059 -0.00170 0.01710 -0.00054 0.01777 3.68836 R6 2.83740 0.00031 -0.00508 0.00222 -0.00295 2.83445 R7 2.85163 -0.00276 0.00011 -0.01135 -0.01071 2.84092 R8 2.08531 0.00066 0.00242 0.00457 0.00699 2.09230 R9 2.74745 0.00105 0.00608 0.01282 0.01818 2.76563 R10 2.89099 -0.00063 -0.00103 -0.00609 -0.00803 2.88296 R11 2.03761 0.00039 -0.00236 -0.00226 -0.00462 2.03299 R12 3.12342 -0.00803 -0.00537 -0.02506 -0.02976 3.09366 R13 2.67389 0.01030 0.00756 0.02205 0.02961 2.70350 R14 2.80309 0.00156 0.00039 0.00788 0.00699 2.81008 R15 2.51945 -0.00044 0.00001 0.00081 0.00083 2.52028 R16 2.52687 -0.00066 0.00037 0.00014 0.00051 2.52739 R17 2.04287 0.00018 -0.00118 -0.00045 -0.00163 2.04124 R18 2.04186 0.00029 -0.00118 -0.00012 -0.00130 2.04056 R19 2.04001 0.00028 -0.00088 0.00009 -0.00079 2.03921 R20 2.04084 0.00010 -0.00131 -0.00083 -0.00213 2.03871 A1 2.04282 -0.00071 0.00040 -0.00250 -0.00225 2.04057 A2 2.06419 0.00033 0.00545 0.00730 0.01266 2.07685 A3 2.17610 0.00038 -0.00587 -0.00504 -0.01095 2.16515 A4 1.98660 -0.00048 0.00394 0.00193 0.00539 1.99200 A5 1.83983 -0.00052 -0.00396 -0.01164 -0.01554 1.82428 A6 1.95074 0.00061 0.01174 0.01245 0.02363 1.97437 A7 1.92007 0.00020 -0.00794 -0.01537 -0.02392 1.89614 A8 1.99606 0.00041 0.00524 0.00949 0.01306 2.00912 A9 1.74834 -0.00028 -0.01201 -0.00050 -0.01101 1.73733 A10 2.00700 -0.00054 -0.00324 -0.00079 -0.00415 2.00285 A11 1.84996 0.00051 -0.00072 0.01494 0.01381 1.86378 A12 1.91394 0.00033 0.00960 -0.00682 0.00339 1.91733 A13 1.83141 0.00078 -0.00312 -0.00282 -0.00565 1.82576 A14 1.99628 0.00001 -0.00446 -0.00119 -0.00610 1.99018 A15 1.85020 -0.00109 0.00195 -0.00152 0.00026 1.85046 A16 2.00230 -0.00070 -0.00065 -0.00161 -0.00422 1.99808 A17 2.20065 0.00037 -0.00281 -0.00393 -0.00978 2.19088 A18 2.08023 0.00034 0.00387 0.00610 0.00689 2.08712 A19 2.10491 0.00097 -0.01189 -0.00103 -0.01080 2.09411 A20 1.65327 0.00159 0.00596 0.00394 0.00744 1.66072 A21 1.79221 0.00057 -0.04044 -0.02862 -0.07684 1.71537 A22 2.74471 -0.00400 0.01523 -0.03535 -0.03359 2.71112 A23 1.95564 0.00086 -0.00122 -0.00029 -0.00217 1.95347 A24 2.13062 -0.00008 -0.00044 0.00154 0.00140 2.13203 A25 2.19689 -0.00078 0.00166 -0.00117 0.00080 2.19769 A26 1.97208 -0.00143 -0.00173 -0.00523 -0.00684 1.96524 A27 2.13497 0.00118 0.00210 0.00609 0.00790 2.14287 A28 2.17613 0.00025 -0.00031 -0.00076 -0.00133 2.17480 A29 2.16263 -0.00065 -0.00013 -0.00521 -0.00534 2.15729 A30 2.15946 -0.00036 -0.00016 -0.00319 -0.00336 2.15611 A31 1.96108 0.00101 0.00028 0.00842 0.00870 1.96978 A32 2.16193 -0.00062 -0.00085 -0.00558 -0.00643 2.15550 A33 2.16194 -0.00049 0.00030 -0.00390 -0.00360 2.15834 A34 1.95931 0.00111 0.00056 0.00948 0.01003 1.96935 D1 -3.13178 0.00093 0.02223 -0.02147 0.00041 -3.13137 D2 -1.02604 0.00055 0.01200 -0.04726 -0.03630 -1.06234 D3 0.85719 0.00022 0.00120 -0.04855 -0.04738 0.80981 D4 -0.00285 0.00042 0.01827 -0.04096 -0.02300 -0.02585 D5 2.10289 0.00004 0.00804 -0.06675 -0.05971 2.04318 D6 -2.29706 -0.00029 -0.00276 -0.06804 -0.07079 -2.36785 D7 0.01407 0.00086 -0.01564 0.07072 0.05436 0.06843 D8 -3.12324 -0.00083 0.00496 -0.08450 -0.07910 3.08085 D9 -3.11397 0.00140 -0.01141 0.09150 0.07889 -3.03508 D10 0.03192 -0.00029 0.00918 -0.06372 -0.05457 -0.02266 D11 0.90924 0.00002 0.00071 0.00289 0.00513 0.91437 D12 -1.97543 0.00370 0.02650 0.08730 0.11018 -1.86525 D13 3.05803 -0.00076 -0.00166 -0.01066 -0.01057 3.04746 D14 0.17335 0.00292 0.02414 0.07376 0.09449 0.26784 D15 -1.11751 -0.00036 -0.00589 -0.00659 -0.01118 -1.12869 D16 2.28100 0.00332 0.01990 0.07783 0.09388 2.37487 D17 -0.79283 -0.00056 0.01740 0.00302 0.02052 -0.77231 D18 2.34434 0.00015 0.02227 0.02649 0.04906 2.39341 D19 -3.08223 -0.00083 -0.00305 -0.02038 -0.02394 -3.10617 D20 0.05494 -0.00012 0.00182 0.00308 0.00460 0.05954 D21 1.14885 -0.00108 0.01132 -0.00607 0.00538 1.15424 D22 -1.99716 -0.00037 0.01619 0.01740 0.03393 -1.96324 D23 3.10936 -0.00078 0.01693 -0.04394 -0.02691 3.08245 D24 -0.03620 0.00078 -0.00192 0.09971 0.09790 0.06170 D25 1.09478 -0.00178 0.02304 -0.04979 -0.02672 1.06806 D26 -2.05079 -0.00021 0.00419 0.09386 0.09809 -1.95270 D27 -0.89525 -0.00094 0.01671 -0.05256 -0.03594 -0.93120 D28 2.24237 0.00063 -0.00215 0.09109 0.08886 2.33123 D29 -1.04834 -0.00017 -0.00516 -0.00024 -0.00484 -1.05318 D30 3.10389 -0.00019 0.00056 -0.00529 -0.00400 3.09989 D31 0.98515 -0.00006 0.00630 -0.00178 0.00566 0.99081 D32 0.89871 0.00114 0.00162 0.00766 0.00975 0.90846 D33 -2.25090 0.00076 0.00092 0.01745 0.01871 -2.23219 D34 -3.10018 0.00069 0.00200 -0.00067 0.00178 -3.09840 D35 0.03340 0.00031 0.00130 0.00913 0.01074 0.04414 D36 -1.09117 0.00095 -0.00294 -0.00570 -0.00812 -1.09929 D37 2.04241 0.00057 -0.00364 0.00409 0.00084 2.04325 D38 0.08049 -0.00033 -0.00212 0.00687 0.00328 0.08377 D39 2.52588 -0.00395 -0.10105 -0.19657 -0.29733 2.22855 D40 -0.06862 0.00016 -0.01637 0.00940 -0.00669 -0.07530 D41 3.07752 -0.00057 -0.02140 -0.01473 -0.03587 3.04165 D42 3.08135 0.00055 -0.01563 -0.00086 -0.01606 3.06530 D43 -0.05569 -0.00018 -0.02066 -0.02499 -0.04524 -0.10093 D44 -3.14130 0.00029 -0.00051 -0.00258 -0.00302 3.13887 D45 0.00520 0.00013 0.00312 -0.00831 -0.00511 0.00008 D46 -0.00887 -0.00013 -0.00133 0.00863 0.00723 -0.00163 D47 3.13762 -0.00029 0.00231 0.00290 0.00514 -3.14042 D48 -0.00821 -0.00039 -0.00967 -0.01835 -0.02817 -0.03638 D49 3.13424 -0.00032 -0.01148 -0.01547 -0.02710 3.10714 D50 3.12843 0.00040 -0.00423 0.00791 0.00383 3.13227 D51 -0.01230 0.00047 -0.00604 0.01079 0.00491 -0.00740 Item Value Threshold Converged? Maximum Force 0.010304 0.000450 NO RMS Force 0.001733 0.000300 NO Maximum Displacement 0.257585 0.001800 NO RMS Displacement 0.041032 0.001200 NO Predicted change in Energy=-1.895678D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.428523 0.804248 -0.058971 2 6 0 0.030083 0.629448 0.124063 3 6 0 -0.836151 3.118126 0.086407 4 6 0 -1.896905 2.059705 -0.034441 5 1 0 -1.212843 4.158561 0.047896 6 1 0 0.365790 -0.417056 0.085916 7 8 0 0.022437 2.992561 -1.092117 8 16 0 0.830308 1.596214 -1.370762 9 8 0 1.248495 0.468467 -2.145368 10 1 0 -2.918956 2.349085 -0.204850 11 1 0 -2.044069 -0.069686 -0.236609 12 6 0 0.054546 2.824055 1.289578 13 6 0 0.581261 1.433669 1.263889 14 6 0 0.302338 3.737317 2.229388 15 1 0 0.926801 3.553786 3.091448 16 1 0 -0.102462 4.738202 2.210073 17 6 0 1.471190 0.942360 2.133011 18 1 0 1.835340 -0.072996 2.102719 19 1 0 1.899922 1.517036 2.939128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480401 0.000000 3 C 2.392921 2.635394 0.000000 4 C 1.340207 2.405003 1.503349 0.000000 5 H 3.362938 3.742367 1.107197 2.209054 0.000000 6 H 2.175347 1.099693 3.733922 3.356876 4.840434 7 O 2.821593 2.657716 1.463509 2.381758 2.045753 8 S 2.729529 1.951794 2.686381 3.072177 3.571090 9 O 3.410605 2.580845 4.043175 4.108721 4.948272 10 H 2.151555 3.429601 2.239270 1.075810 2.499781 11 H 1.083612 2.218328 3.424260 2.144023 4.318560 12 C 2.845645 2.485020 1.525595 2.478996 2.220125 13 C 2.487039 1.499924 2.496581 2.866861 3.481736 14 C 4.103091 3.763690 2.504380 3.574349 2.689261 15 H 4.799234 4.261599 3.511135 4.469539 3.769222 16 H 4.731067 4.609867 2.770001 3.928387 2.498788 17 C 3.637609 2.492103 3.774437 4.158170 4.679283 18 H 4.011890 2.769017 4.624461 4.800575 5.605336 19 H 4.535991 3.494096 4.264693 4.853092 5.002618 6 7 8 9 10 6 H 0.000000 7 O 3.623691 0.000000 8 S 2.528031 1.637096 0.000000 9 O 2.557722 2.997267 1.430632 0.000000 10 H 4.304142 3.138964 3.997893 4.966889 0.000000 11 H 2.456035 3.792057 3.510495 3.843689 2.572332 12 C 3.471379 2.387864 3.030975 4.332801 3.361640 13 C 2.204366 2.879790 2.651383 3.605530 3.904702 14 C 4.675181 3.415464 4.221866 5.542480 4.269594 15 H 5.011541 4.316834 4.873676 6.086618 5.206412 16 H 5.595355 3.737288 4.854331 6.247047 4.412751 17 C 2.694535 4.087011 3.621420 4.310301 5.168931 18 H 2.519017 4.784477 3.982640 4.322477 5.813319 19 H 3.772943 4.685409 4.441340 5.232204 5.813647 11 12 13 14 15 11 H 0.000000 12 C 3.886795 0.000000 13 C 3.376971 1.487031 0.000000 14 C 5.106862 1.333676 2.513321 0.000000 15 H 5.747311 2.130744 2.820331 1.080179 0.000000 16 H 5.733401 2.129771 3.504666 1.079818 1.799735 17 C 4.358484 2.501807 1.337435 3.031055 2.834521 18 H 4.530152 3.496474 2.132226 4.109091 3.867373 19 H 5.306418 2.799059 2.133599 2.825891 2.262414 16 17 18 19 16 H 0.000000 17 C 4.109835 0.000000 18 H 5.187892 1.079106 0.000000 19 H 3.862250 1.078837 1.797763 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 0.409986 -0.601696 1.734126 2 6 0 0.490859 0.633300 0.921824 3 6 0 -0.733403 -1.409578 -0.206508 4 6 0 -0.249244 -1.638236 1.198257 5 1 0 -1.226844 -2.283139 -0.674793 6 1 0 1.049905 1.450446 1.400431 7 8 0 0.453365 -1.171163 -1.029064 8 16 0 1.438563 0.093372 -0.696767 9 8 0 2.690764 0.729330 -0.424265 10 1 0 -0.346876 -2.613605 1.641531 11 1 0 0.906588 -0.630652 2.696810 12 6 0 -1.554123 -0.125076 -0.269073 13 6 0 -0.824463 1.029281 0.319414 14 6 0 -2.778123 -0.089833 -0.797537 15 1 0 -3.380353 0.805249 -0.851698 16 1 0 -3.273015 -0.954275 -1.214465 17 6 0 -1.260047 2.293627 0.298756 18 1 0 -0.719326 3.117151 0.739094 19 1 0 -2.188775 2.598802 -0.157559 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5326284 1.0060525 0.8679859 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 350.1951184858 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: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 3\internal-diels-alder-p1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 0.001291 -0.009253 -0.005680 Ang= 1.25 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) = -0.132128579286E-01 A.U. after 16 cycles NFock= 15 Conv=0.52D-08 -V/T= 0.9996 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 0.002217619 -0.006731517 0.000824030 2 6 0.001188695 0.004835636 -0.000702423 3 6 -0.003388287 0.003504730 -0.001323629 4 6 0.001007965 0.006586865 -0.005578668 5 1 0.000636961 -0.000445308 -0.000774581 6 1 0.000943115 -0.000990526 0.000812344 7 8 -0.001403780 -0.005369622 0.000791054 8 16 0.007092175 -0.000292292 0.010940263 9 8 -0.005596763 0.000860880 -0.009061141 10 1 -0.002124426 0.001196592 0.002027602 11 1 0.000264325 -0.001692367 0.000910205 12 6 0.000349441 -0.000861111 -0.000124533 13 6 -0.000343529 -0.000104482 0.002087916 14 6 -0.000221257 -0.001076157 -0.000380422 15 1 0.000365716 -0.000362896 0.000488903 16 1 -0.000197409 0.000578303 -0.000214760 17 6 -0.000759053 0.000536979 -0.001042674 18 1 0.000122766 -0.000572417 -0.000249301 19 1 -0.000154273 0.000398710 0.000569815 ------------------------------------------------------------------- Cartesian Forces: Max 0.010940263 RMS 0.003023221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008199461 RMS 0.001857369 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 6 7 DE= -2.14D-03 DEPred=-1.90D-03 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 4.50D-01 DXNew= 2.0072D+00 1.3513D+00 Trust test= 1.13D+00 RLast= 4.50D-01 DXMaxT set to 1.35D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00447 0.00541 0.00587 0.00903 0.00982 Eigenvalues --- 0.01411 0.01646 0.02682 0.02683 0.02685 Eigenvalues --- 0.02701 0.03240 0.04578 0.04811 0.07572 Eigenvalues --- 0.07765 0.08087 0.10031 0.12039 0.12495 Eigenvalues --- 0.13729 0.15816 0.15999 0.16000 0.16001 Eigenvalues --- 0.16036 0.16700 0.18822 0.20407 0.24946 Eigenvalues --- 0.24993 0.27077 0.27627 0.28189 0.29162 Eigenvalues --- 0.29902 0.30784 0.31526 0.31943 0.37001 Eigenvalues --- 0.37228 0.37229 0.37230 0.37234 0.37311 Eigenvalues --- 0.42473 0.53250 0.54039 0.60381 0.67898 Eigenvalues --- 0.83802 RFO step: Lambda=-3.78716180D-03 EMin= 4.47325015D-03 Quartic linear search produced a step of 0.15478. Iteration 1 RMS(Cart)= 0.04489317 RMS(Int)= 0.01281203 Iteration 2 RMS(Cart)= 0.01188921 RMS(Int)= 0.00254809 Iteration 3 RMS(Cart)= 0.00037812 RMS(Int)= 0.00251311 Iteration 4 RMS(Cart)= 0.00000219 RMS(Int)= 0.00251311 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00251311 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79755 -0.00016 -0.00070 -0.00267 -0.00309 2.79446 R2 2.53262 0.00637 -0.00001 0.00028 -0.00082 2.53180 R3 2.04773 0.00107 -0.00034 -0.00164 -0.00198 2.04575 R4 2.07812 0.00120 0.00058 0.00670 0.00728 2.08540 R5 3.68836 -0.00005 0.00275 -0.00651 -0.00066 3.68769 R6 2.83445 -0.00032 -0.00046 -0.00399 -0.00516 2.82928 R7 2.84092 -0.00225 -0.00166 -0.01232 -0.01523 2.82568 R8 2.09230 -0.00061 0.00108 0.00488 0.00596 2.09826 R9 2.76563 -0.00262 0.00281 0.01222 0.01333 2.77896 R10 2.88296 0.00168 -0.00124 0.00071 -0.00083 2.88213 R11 2.03299 0.00202 -0.00072 -0.00064 -0.00135 2.03163 R12 3.09366 -0.00174 -0.00461 -0.03545 -0.03848 3.05519 R13 2.70350 0.00259 0.00458 0.03011 0.03469 2.73819 R14 2.81008 0.00046 0.00108 0.00722 0.00720 2.81728 R15 2.52028 -0.00067 0.00013 0.00441 0.00454 2.52482 R16 2.52739 -0.00113 0.00008 0.00206 0.00214 2.52953 R17 2.04124 0.00066 -0.00025 0.00018 -0.00008 2.04117 R18 2.04056 0.00061 -0.00020 0.00025 0.00005 2.04061 R19 2.03921 0.00059 -0.00012 0.00056 0.00044 2.03965 R20 2.03871 0.00058 -0.00033 -0.00049 -0.00082 2.03788 A1 2.04057 0.00018 -0.00035 -0.00102 -0.00062 2.03995 A2 2.07685 -0.00137 0.00196 0.00685 0.00838 2.08523 A3 2.16515 0.00117 -0.00169 -0.00541 -0.00749 2.15766 A4 1.99200 -0.00119 0.00083 -0.00491 -0.00499 1.98701 A5 1.82428 -0.00010 -0.00241 -0.00435 -0.00617 1.81811 A6 1.97437 -0.00005 0.00366 0.00931 0.01297 1.98734 A7 1.89614 0.00049 -0.00370 -0.01551 -0.02071 1.87543 A8 2.00912 0.00057 0.00202 0.00856 0.01037 2.01949 A9 1.73733 0.00051 -0.00170 0.00469 0.00468 1.74201 A10 2.00285 -0.00021 -0.00064 0.00164 0.00065 2.00350 A11 1.86378 -0.00023 0.00214 -0.00083 0.00153 1.86531 A12 1.91733 0.00024 0.00052 0.00518 0.00701 1.92434 A13 1.82576 0.00100 -0.00087 -0.00275 -0.00277 1.82299 A14 1.99018 0.00074 -0.00094 -0.00178 -0.00340 1.98678 A15 1.85046 -0.00174 0.00004 -0.00232 -0.00379 1.84667 A16 1.99808 -0.00131 -0.00065 -0.00285 -0.00538 1.99269 A17 2.19088 0.00139 -0.00151 -0.00074 -0.00313 2.18775 A18 2.08712 0.00005 0.00107 0.01405 0.01435 2.10147 A19 2.09411 0.00328 -0.00167 0.00139 0.00360 2.09770 A20 1.66072 -0.00113 0.00115 0.00445 0.00072 1.66144 A21 1.71537 0.00610 -0.01189 -0.02966 -0.06202 1.65334 A22 2.71112 -0.00820 -0.00520 -0.09864 -0.10902 2.60209 A23 1.95347 0.00117 -0.00034 0.00122 0.00057 1.95404 A24 2.13203 0.00011 0.00022 0.00317 0.00354 2.13557 A25 2.19769 -0.00128 0.00012 -0.00439 -0.00411 2.19358 A26 1.96524 -0.00065 -0.00106 -0.01182 -0.01365 1.95159 A27 2.14287 0.00028 0.00122 0.00973 0.01127 2.15414 A28 2.17480 0.00037 -0.00021 0.00202 0.00219 2.17699 A29 2.15729 -0.00022 -0.00083 -0.00638 -0.00721 2.15009 A30 2.15611 -0.00005 -0.00052 -0.00406 -0.00458 2.15153 A31 1.96978 0.00027 0.00135 0.01045 0.01179 1.98157 A32 2.15550 -0.00015 -0.00100 -0.00718 -0.00819 2.14731 A33 2.15834 -0.00017 -0.00056 -0.00491 -0.00547 2.15287 A34 1.96935 0.00032 0.00155 0.01208 0.01362 1.98297 D1 -3.13137 0.00099 0.00006 0.03947 0.03962 -3.09175 D2 -1.06234 0.00088 -0.00562 0.01506 0.00797 -1.05437 D3 0.80981 0.00140 -0.00733 0.02196 0.01536 0.82517 D4 -0.02585 0.00057 -0.00356 0.05198 0.04833 0.02248 D5 2.04318 0.00047 -0.00924 0.02757 0.01668 2.05986 D6 -2.36785 0.00099 -0.01096 0.03447 0.02407 -2.34379 D7 0.06843 -0.00098 0.00841 -0.03053 -0.02287 0.04556 D8 3.08085 0.00019 -0.01224 0.06507 0.05200 3.13286 D9 -3.03508 -0.00049 0.01221 -0.04402 -0.03235 -3.06742 D10 -0.02266 0.00069 -0.00845 0.05158 0.04253 0.01987 D11 0.91437 0.00022 0.00079 0.01860 0.02104 0.93541 D12 -1.86525 0.00686 0.01705 0.15261 0.17066 -1.69459 D13 3.04746 -0.00098 -0.00164 0.00234 0.00150 3.04896 D14 0.26784 0.00566 0.01462 0.13634 0.15112 0.41896 D15 -1.12869 0.00011 -0.00173 0.00816 0.00725 -1.12144 D16 2.37487 0.00675 0.01453 0.14216 0.15687 2.53174 D17 -0.77231 -0.00065 0.00318 0.01602 0.01903 -0.75328 D18 2.39341 -0.00044 0.00759 0.01879 0.02617 2.41958 D19 -3.10617 0.00060 -0.00371 0.00472 0.00154 -3.10463 D20 0.05954 0.00082 0.00071 0.00749 0.00868 0.06822 D21 1.15424 -0.00052 0.00083 0.01664 0.01889 1.17313 D22 -1.96324 -0.00030 0.00525 0.01941 0.02603 -1.93721 D23 3.08245 0.00015 -0.00416 0.01402 0.01016 3.09261 D24 0.06170 -0.00107 0.01515 -0.07432 -0.05934 0.00236 D25 1.06806 -0.00082 -0.00414 0.01705 0.01221 1.08027 D26 -1.95270 -0.00204 0.01518 -0.07129 -0.05728 -2.00998 D27 -0.93120 0.00122 -0.00556 0.01764 0.01234 -0.91886 D28 2.33123 0.00000 0.01375 -0.07070 -0.05715 2.27408 D29 -1.05318 -0.00017 -0.00075 0.01894 0.01933 -1.03385 D30 3.09989 -0.00034 -0.00062 0.01888 0.01926 3.11915 D31 0.99081 -0.00085 0.00088 0.02336 0.02626 1.01707 D32 0.90846 0.00050 0.00151 0.01874 0.02089 0.92935 D33 -2.23219 0.00019 0.00290 0.01473 0.01819 -2.21399 D34 -3.09840 0.00105 0.00028 0.02412 0.02515 -3.07325 D35 0.04414 0.00075 0.00166 0.02012 0.02246 0.06659 D36 -1.09929 0.00158 -0.00126 0.01842 0.01772 -1.08157 D37 2.04325 0.00127 0.00013 0.01442 0.01503 2.05828 D38 0.08377 -0.00071 0.00051 -0.03129 -0.03322 0.05055 D39 2.22855 0.00116 -0.04602 -0.25307 -0.28889 1.93966 D40 -0.07530 0.00042 -0.00104 -0.02862 -0.02900 -0.10430 D41 3.04165 0.00020 -0.00555 -0.03133 -0.03610 3.00555 D42 3.06530 0.00074 -0.00249 -0.02443 -0.02619 3.03911 D43 -0.10093 0.00052 -0.00700 -0.02714 -0.03329 -0.13423 D44 3.13887 0.00011 -0.00047 0.00240 0.00197 3.14084 D45 0.00008 0.00006 -0.00079 -0.00125 -0.00201 -0.00193 D46 -0.00163 -0.00024 0.00112 -0.00220 -0.00112 -0.00275 D47 -3.14042 -0.00029 0.00080 -0.00585 -0.00509 3.13767 D48 -0.03638 -0.00006 -0.00436 -0.00973 -0.01410 -0.05049 D49 3.10714 0.00016 -0.00419 -0.00071 -0.00492 3.10222 D50 3.13227 0.00019 0.00059 -0.00645 -0.00585 3.12642 D51 -0.00740 0.00042 0.00076 0.00257 0.00334 -0.00406 Item Value Threshold Converged? Maximum Force 0.008199 0.000450 NO RMS Force 0.001857 0.000300 NO Maximum Displacement 0.397141 0.001800 NO RMS Displacement 0.050103 0.001200 NO Predicted change in Energy=-2.296638D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.407087 0.813133 -0.072711 2 6 0 0.046826 0.638535 0.133196 3 6 0 -0.813079 3.114611 0.075412 4 6 0 -1.872071 2.069627 -0.074356 5 1 0 -1.181265 4.160991 0.026373 6 1 0 0.382681 -0.411096 0.075877 7 8 0 0.081151 2.985503 -1.084865 8 16 0 0.859222 1.595460 -1.360939 9 8 0 1.038337 0.411980 -2.177556 10 1 0 -2.899121 2.352587 -0.219028 11 1 0 -2.029979 -0.056798 -0.237551 12 6 0 0.048934 2.821283 1.298931 13 6 0 0.596813 1.434963 1.275475 14 6 0 0.264681 3.728444 2.255810 15 1 0 0.871939 3.535019 3.127890 16 1 0 -0.149951 4.725216 2.231532 17 6 0 1.500277 0.957250 2.139944 18 1 0 1.868485 -0.056766 2.105790 19 1 0 1.921807 1.543163 2.941173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478764 0.000000 3 C 2.381509 2.621779 0.000000 4 C 1.339772 2.402762 1.495288 0.000000 5 H 3.356928 3.731931 1.110350 2.204805 0.000000 6 H 2.173496 1.103545 3.722963 3.355662 4.832428 7 O 2.821082 2.644449 1.470564 2.382233 2.051906 8 S 2.721714 1.951444 2.677222 3.056157 3.559519 9 O 3.251368 2.524677 3.975905 3.954961 4.882522 10 H 2.148836 3.426461 2.240301 1.075095 2.506308 11 H 1.082565 2.221274 3.411250 2.138516 4.310420 12 C 2.834443 2.474536 1.525158 2.478137 2.219822 13 C 2.493972 1.497192 2.499833 2.884481 3.486122 14 C 4.088503 3.755061 2.508485 3.570302 2.692257 15 H 4.779799 4.247190 3.511930 4.464454 3.771856 16 H 4.711085 4.598119 2.771758 3.915989 2.498936 17 C 3.656416 2.498227 3.777316 4.184882 4.682073 18 H 4.028891 2.773628 4.622862 4.823520 5.604857 19 H 4.549503 3.495518 4.261648 4.874843 4.997813 6 7 8 9 10 6 H 0.000000 7 O 3.602101 0.000000 8 S 2.513523 1.616735 0.000000 9 O 2.487026 2.955198 1.448989 0.000000 10 H 4.300598 3.167377 4.000293 4.806804 0.000000 11 H 2.458596 3.798738 3.512754 3.660319 2.561423 12 C 3.472106 2.389664 3.038769 4.343917 3.348866 13 C 2.211972 2.870765 2.654298 3.628341 3.911155 14 C 4.679938 3.427209 4.240752 5.590367 4.245875 15 H 5.012583 4.321415 4.889953 6.158638 5.178891 16 H 5.595735 3.752134 4.870283 6.281409 4.380931 17 C 2.716940 4.065357 3.615861 4.376244 5.183283 18 H 2.540415 4.757126 3.970727 4.388157 5.825790 19 H 3.794464 4.655894 4.431703 5.316153 5.820944 11 12 13 14 15 11 H 0.000000 12 C 3.868593 0.000000 13 C 3.378556 1.490840 0.000000 14 C 5.080391 1.336079 2.516232 0.000000 15 H 5.713885 2.128814 2.813783 1.080138 0.000000 16 H 5.700749 2.129381 3.506775 1.079845 1.806734 17 C 4.375327 2.507652 1.338568 3.036385 2.831208 18 H 4.548546 3.499279 2.128809 4.113697 3.865063 19 H 5.317968 2.799679 2.131166 2.826878 2.259331 16 17 18 19 16 H 0.000000 17 C 4.114513 0.000000 18 H 5.192037 1.079339 0.000000 19 H 3.862802 1.078401 1.805680 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 0.471001 -0.543693 1.709997 2 6 0 0.477037 0.678783 0.877975 3 6 0 -0.682877 -1.421255 -0.179457 4 6 0 -0.144147 -1.619674 1.201227 5 1 0 -1.151666 -2.321263 -0.630123 6 1 0 1.038872 1.518199 1.322424 7 8 0 0.467295 -1.132223 -1.049010 8 16 0 1.412606 0.144607 -0.749138 9 8 0 2.695438 0.669906 -0.327269 10 1 0 -0.223088 -2.577173 1.683711 11 1 0 0.973975 -0.538078 2.668607 12 6 0 -1.563924 -0.177298 -0.228791 13 6 0 -0.860338 1.025525 0.301103 14 6 0 -2.813494 -0.204295 -0.700969 15 1 0 -3.449252 0.667982 -0.741520 16 1 0 -3.284569 -1.099197 -1.079525 17 6 0 -1.335819 2.275356 0.241072 18 1 0 -0.808568 3.125526 0.646277 19 1 0 -2.283906 2.528127 -0.206349 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5649115 1.0046192 0.8669477 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 350.6609256038 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: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 3\internal-diels-alder-p1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999861 0.008200 -0.006399 -0.013015 Ang= 1.91 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) = -0.159284651629E-01 A.U. after 16 cycles NFock= 15 Conv=0.82D-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 0.001021405 -0.007417566 0.001513405 2 6 0.004883745 0.002834579 0.000171561 3 6 -0.001318054 0.008308451 -0.002396701 4 6 -0.001555331 0.004432358 -0.000448809 5 1 0.001578362 -0.001484704 -0.001344477 6 1 0.000444592 0.000023872 0.002115807 7 8 -0.006324155 0.004562573 0.000897295 8 16 0.010171953 -0.021591944 0.007574757 9 8 -0.005153771 0.011848008 -0.009023633 10 1 -0.002033255 0.001987076 -0.000241971 11 1 0.000609140 -0.002851983 0.000108153 12 6 0.002773986 -0.000657827 0.002248129 13 6 -0.001972480 0.002121742 0.003327775 14 6 -0.000893394 -0.003456859 -0.003681907 15 1 0.000077573 0.000221241 0.000739876 16 1 0.000018301 0.000488812 0.000409423 17 6 -0.003461311 0.000914741 -0.002868049 18 1 0.000731131 -0.000189874 0.000224900 19 1 0.000401561 -0.000092698 0.000674466 ------------------------------------------------------------------- Cartesian Forces: Max 0.021591944 RMS 0.004656954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010651909 RMS 0.002750393 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 7 8 DE= -2.72D-03 DEPred=-2.30D-03 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 4.63D-01 DXNew= 2.2726D+00 1.3900D+00 Trust test= 1.18D+00 RLast= 4.63D-01 DXMaxT set to 1.39D+00 ITU= 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00444 0.00504 0.00709 0.00895 0.00971 Eigenvalues --- 0.01457 0.01645 0.02681 0.02683 0.02685 Eigenvalues --- 0.02692 0.03897 0.04401 0.04825 0.07433 Eigenvalues --- 0.07810 0.08119 0.08677 0.11019 0.12547 Eigenvalues --- 0.13692 0.15958 0.15998 0.16000 0.16001 Eigenvalues --- 0.16014 0.16551 0.18199 0.20287 0.24968 Eigenvalues --- 0.25015 0.27226 0.27675 0.28155 0.28548 Eigenvalues --- 0.29902 0.30645 0.31542 0.32171 0.37070 Eigenvalues --- 0.37205 0.37228 0.37230 0.37231 0.37243 Eigenvalues --- 0.43692 0.53772 0.54708 0.60173 0.68612 Eigenvalues --- 0.84936 RFO step: Lambda=-5.88947215D-03 EMin= 4.44363611D-03 Quartic linear search produced a step of 0.19841. Iteration 1 RMS(Cart)= 0.05871185 RMS(Int)= 0.00583410 Iteration 2 RMS(Cart)= 0.00591592 RMS(Int)= 0.00107832 Iteration 3 RMS(Cart)= 0.00005565 RMS(Int)= 0.00107713 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00107713 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79446 0.00144 -0.00061 0.00744 0.00706 2.80152 R2 2.53180 0.00830 -0.00016 0.00683 0.00629 2.53810 R3 2.04575 0.00192 -0.00039 0.00042 0.00003 2.04578 R4 2.08540 0.00000 0.00144 0.00925 0.01070 2.09610 R5 3.68769 0.00263 -0.00013 -0.03926 -0.03827 3.64943 R6 2.82928 -0.00013 -0.00102 -0.00136 -0.00274 2.82655 R7 2.82568 0.00082 -0.00302 -0.00226 -0.00585 2.81984 R8 2.09826 -0.00186 0.00118 -0.00027 0.00091 2.09917 R9 2.77896 -0.00420 0.00265 0.00029 0.00229 2.78125 R10 2.88213 0.00224 -0.00016 0.00620 0.00601 2.88814 R11 2.03163 0.00250 -0.00027 0.00411 0.00384 2.03547 R12 3.05519 0.00770 -0.00763 -0.02794 -0.03501 3.02018 R13 2.73819 -0.00523 0.00688 0.02267 0.02955 2.76775 R14 2.81728 -0.00037 0.00143 0.00508 0.00613 2.82341 R15 2.52482 -0.00381 0.00090 -0.00001 0.00089 2.52571 R16 2.52953 -0.00307 0.00042 -0.00211 -0.00169 2.52784 R17 2.04117 0.00060 -0.00002 0.00145 0.00143 2.04260 R18 2.04061 0.00043 0.00001 0.00119 0.00120 2.04182 R19 2.03965 0.00042 0.00009 0.00123 0.00132 2.04098 R20 2.03788 0.00061 -0.00016 0.00100 0.00084 2.03872 A1 2.03995 0.00052 -0.00012 -0.00011 -0.00033 2.03962 A2 2.08523 -0.00250 0.00166 -0.00430 -0.00287 2.08235 A3 2.15766 0.00197 -0.00149 0.00348 0.00176 2.15942 A4 1.98701 -0.00144 -0.00099 -0.01351 -0.01478 1.97222 A5 1.81811 0.00092 -0.00123 0.00149 0.00038 1.81849 A6 1.98734 -0.00158 0.00257 -0.01245 -0.01002 1.97732 A7 1.87543 0.00030 -0.00411 -0.00059 -0.00530 1.87013 A8 2.01949 0.00145 0.00206 0.00380 0.00567 2.02515 A9 1.74201 0.00084 0.00093 0.02840 0.02991 1.77192 A10 2.00350 0.00057 0.00013 0.01106 0.01119 2.01468 A11 1.86531 0.00103 0.00030 0.00247 0.00266 1.86797 A12 1.92434 -0.00121 0.00139 -0.00457 -0.00270 1.92164 A13 1.82299 0.00012 -0.00055 -0.00473 -0.00484 1.81815 A14 1.98678 0.00138 -0.00067 0.00527 0.00423 1.99101 A15 1.84667 -0.00206 -0.00075 -0.01176 -0.01316 1.83351 A16 1.99269 -0.00140 -0.00107 -0.00439 -0.00633 1.98636 A17 2.18775 0.00208 -0.00062 -0.00100 -0.00150 2.18625 A18 2.10147 -0.00067 0.00285 0.00554 0.00853 2.11000 A19 2.09770 0.00353 0.00071 0.01400 0.01545 2.11315 A20 1.66144 -0.00276 0.00014 0.00089 -0.00125 1.66018 A21 1.65334 0.01065 -0.01231 0.04767 0.02702 1.68036 A22 2.60209 -0.00934 -0.02163 -0.15649 -0.17839 2.42371 A23 1.95404 0.00185 0.00011 0.00498 0.00500 1.95904 A24 2.13557 -0.00077 0.00070 0.00305 0.00380 2.13937 A25 2.19358 -0.00108 -0.00082 -0.00803 -0.00881 2.18477 A26 1.95159 0.00064 -0.00271 -0.00948 -0.01263 1.93896 A27 2.15414 -0.00076 0.00224 0.00599 0.00843 2.16257 A28 2.17699 0.00011 0.00044 0.00351 0.00418 2.18117 A29 2.15009 0.00027 -0.00143 -0.00614 -0.00757 2.14252 A30 2.15153 0.00034 -0.00091 -0.00405 -0.00496 2.14656 A31 1.98157 -0.00061 0.00234 0.01019 0.01253 1.99410 A32 2.14731 0.00044 -0.00163 -0.00571 -0.00734 2.13997 A33 2.15287 0.00027 -0.00109 -0.00538 -0.00646 2.14640 A34 1.98297 -0.00072 0.00270 0.01110 0.01380 1.99676 D1 -3.09175 0.00022 0.00786 0.02342 0.03157 -3.06017 D2 -1.05437 0.00042 0.00158 0.01681 0.01812 -1.03625 D3 0.82517 0.00127 0.00305 0.04570 0.04908 0.87425 D4 0.02248 -0.00034 0.00959 -0.01280 -0.00302 0.01946 D5 2.05986 -0.00014 0.00331 -0.01940 -0.01647 2.04339 D6 -2.34379 0.00070 0.00478 0.00948 0.01449 -2.32930 D7 0.04556 -0.00081 -0.00454 -0.03676 -0.04141 0.00415 D8 3.13286 -0.00069 0.01032 -0.03342 -0.02342 3.10944 D9 -3.06742 -0.00014 -0.00642 0.00125 -0.00506 -3.07249 D10 0.01987 -0.00002 0.00844 0.00458 0.01293 0.03281 D11 0.93541 0.00068 0.00417 0.02876 0.03341 0.96882 D12 -1.69459 0.00793 0.03386 0.17803 0.21277 -1.48182 D13 3.04896 -0.00036 0.00030 0.01364 0.01406 3.06302 D14 0.41896 0.00689 0.02998 0.16292 0.19342 0.61238 D15 -1.12144 0.00177 0.00144 0.03104 0.03265 -1.08879 D16 2.53174 0.00902 0.03112 0.18032 0.21202 2.74376 D17 -0.75328 -0.00128 0.00378 -0.01881 -0.01494 -0.76821 D18 2.41958 -0.00107 0.00519 -0.01924 -0.01399 2.40558 D19 -3.10463 0.00114 0.00031 0.01202 0.01278 -3.09185 D20 0.06822 0.00136 0.00172 0.01159 0.01373 0.08195 D21 1.17313 -0.00033 0.00375 -0.00621 -0.00208 1.17105 D22 -1.93721 -0.00011 0.00516 -0.00664 -0.00114 -1.93834 D23 3.09261 -0.00009 0.00202 0.00317 0.00527 3.09788 D24 0.00236 -0.00031 -0.01177 0.00022 -0.01153 -0.00917 D25 1.08027 -0.00123 0.00242 0.00125 0.00324 1.08351 D26 -2.00998 -0.00144 -0.01137 -0.00170 -0.01356 -2.02354 D27 -0.91886 0.00124 0.00245 0.01605 0.01863 -0.90023 D28 2.27408 0.00103 -0.01134 0.01310 0.00183 2.27591 D29 -1.03385 0.00142 0.00383 0.04399 0.04866 -0.98519 D30 3.11915 0.00019 0.00382 0.03243 0.03694 -3.12710 D31 1.01707 -0.00048 0.00521 0.03416 0.04043 1.05750 D32 0.92935 0.00043 0.00415 0.01016 0.01449 0.94384 D33 -2.21399 0.00033 0.00361 0.00920 0.01296 -2.20103 D34 -3.07325 0.00134 0.00499 0.02605 0.03141 -3.04184 D35 0.06659 0.00123 0.00446 0.02509 0.02988 0.09648 D36 -1.08157 0.00093 0.00352 0.01585 0.01971 -1.06186 D37 2.05828 0.00083 0.00298 0.01489 0.01818 2.07646 D38 0.05055 -0.00187 -0.00659 -0.05237 -0.06037 -0.00982 D39 1.93966 0.00901 -0.05732 -0.05411 -0.10579 1.83388 D40 -0.10430 0.00067 -0.00575 -0.00141 -0.00684 -0.11114 D41 3.00555 0.00043 -0.00716 -0.00093 -0.00771 2.99784 D42 3.03911 0.00078 -0.00520 -0.00043 -0.00528 3.03383 D43 -0.13423 0.00054 -0.00661 0.00006 -0.00615 -0.14038 D44 3.14084 -0.00014 0.00039 -0.00505 -0.00465 3.13619 D45 -0.00193 0.00008 -0.00040 -0.00033 -0.00072 -0.00265 D46 -0.00275 -0.00025 -0.00022 -0.00613 -0.00636 -0.00911 D47 3.13767 -0.00003 -0.00101 -0.00141 -0.00243 3.13524 D48 -0.05049 0.00018 -0.00280 0.00803 0.00524 -0.04525 D49 3.10222 0.00000 -0.00098 0.00688 0.00592 3.10814 D50 3.12642 0.00042 -0.00116 0.00776 0.00659 3.13301 D51 -0.00406 0.00023 0.00066 0.00662 0.00727 0.00322 Item Value Threshold Converged? Maximum Force 0.010652 0.000450 NO RMS Force 0.002750 0.000300 NO Maximum Displacement 0.475206 0.001800 NO RMS Displacement 0.060241 0.001200 NO Predicted change in Energy=-3.848703D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.377618 0.811706 -0.057518 2 6 0 0.082169 0.646952 0.141684 3 6 0 -0.790295 3.111587 0.062288 4 6 0 -1.846367 2.069693 -0.098372 5 1 0 -1.142131 4.162695 -0.010723 6 1 0 0.410926 -0.410795 0.083124 7 8 0 0.137780 2.962753 -1.070252 8 16 0 0.872106 1.572669 -1.357834 9 8 0 0.786868 0.454136 -2.299511 10 1 0 -2.874385 2.345186 -0.264145 11 1 0 -1.992729 -0.064460 -0.218607 12 6 0 0.050180 2.820325 1.305104 13 6 0 0.614636 1.437008 1.294739 14 6 0 0.242545 3.723250 2.271586 15 1 0 0.832331 3.518775 3.154015 16 1 0 -0.178922 4.717640 2.240035 17 6 0 1.509179 0.967343 2.171425 18 1 0 1.886513 -0.043898 2.132794 19 1 0 1.905813 1.560539 2.980567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482499 0.000000 3 C 2.376711 2.615707 0.000000 4 C 1.343103 2.408541 1.492194 0.000000 5 H 3.359579 3.725934 1.110831 2.210043 0.000000 6 H 2.170985 1.109206 3.721631 3.358739 4.830900 7 O 2.819409 2.614348 1.471776 2.383054 2.049545 8 S 2.707609 1.931194 2.673686 3.037001 3.546843 9 O 3.136780 2.548178 3.889420 3.793279 4.765815 10 H 2.152805 3.433643 2.244407 1.077126 2.523543 11 H 1.082579 2.222862 3.407642 2.142542 4.316894 12 C 2.816007 2.465384 1.528340 2.475900 2.225974 13 C 2.487706 1.495743 2.509379 2.897859 3.495687 14 C 4.065309 3.745105 2.514336 3.565740 2.705434 15 H 4.746161 4.228977 3.515322 4.455702 3.785326 16 H 4.687424 4.587128 2.774124 3.906423 2.510307 17 C 3.650481 2.501771 3.786004 4.198433 4.690574 18 H 4.022944 2.774428 4.627027 4.835262 5.609168 19 H 4.535596 3.495651 4.265102 4.880364 5.000898 6 7 8 9 10 6 H 0.000000 7 O 3.575711 0.000000 8 S 2.494629 1.598209 0.000000 9 O 2.562496 2.868022 1.464628 0.000000 10 H 4.302243 3.178732 3.978585 4.596037 0.000000 11 H 2.447151 3.798472 3.490746 3.510735 2.566278 12 C 3.473256 2.381234 3.053432 4.374335 3.352817 13 C 2.218983 2.854553 2.668491 3.730192 3.927872 14 C 4.680602 3.428879 4.265447 5.646089 4.247852 15 H 5.004944 4.316942 4.913827 6.255799 5.176956 16 H 5.594732 3.760043 4.892868 6.302197 4.377783 17 C 2.732476 4.046093 3.637026 4.557892 5.200586 18 H 2.552081 4.728374 3.978290 4.593754 5.841164 19 H 3.809989 4.636947 4.459868 5.509572 5.830448 11 12 13 14 15 11 H 0.000000 12 C 3.849306 0.000000 13 C 3.367934 1.494083 0.000000 14 C 5.054133 1.336550 2.513877 0.000000 15 H 5.674074 2.125574 2.799651 1.080897 0.000000 16 H 5.674795 2.127531 3.505119 1.080482 1.815287 17 C 4.363512 2.512516 1.337674 3.034702 2.816631 18 H 4.536301 3.501566 2.124403 4.112578 3.853159 19 H 5.298487 2.799573 2.127066 2.818941 2.239896 16 17 18 19 16 H 0.000000 17 C 4.113286 0.000000 18 H 5.191316 1.080038 0.000000 19 H 3.855099 1.078846 1.814748 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 0.502188 -0.429175 1.700118 2 6 0 0.431897 0.759725 0.817295 3 6 0 -0.594120 -1.444076 -0.148351 4 6 0 -0.021804 -1.570485 1.223916 5 1 0 -0.995964 -2.382674 -0.585960 6 1 0 0.954394 1.643231 1.237714 7 8 0 0.512996 -1.073736 -1.044602 8 16 0 1.396764 0.229101 -0.769204 9 8 0 2.729604 0.572368 -0.268363 10 1 0 -0.018952 -2.517627 1.736863 11 1 0 1.013759 -0.353537 2.651198 12 6 0 -1.563585 -0.264000 -0.206500 13 6 0 -0.936417 1.007052 0.266122 14 6 0 -2.821951 -0.387117 -0.639768 15 1 0 -3.511487 0.444418 -0.677545 16 1 0 -3.238106 -1.324579 -0.979507 17 6 0 -1.497362 2.218166 0.177163 18 1 0 -1.011848 3.112508 0.538978 19 1 0 -2.473898 2.383070 -0.250731 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6104210 0.9926657 0.8624816 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 350.9487580834 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: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 3\internal-diels-alder-p1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999636 0.014455 -0.001796 -0.022703 Ang= 3.09 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) = -0.213063905273E-01 A.U. after 16 cycles NFock= 15 Conv=0.61D-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 -0.000132325 -0.003976365 -0.001768386 2 6 0.004895487 -0.004493696 0.000772251 3 6 0.000931575 0.007760932 -0.000122294 4 6 -0.001471842 -0.000184732 0.001593779 5 1 0.001554462 -0.002120713 -0.001114635 6 1 0.000131762 0.002000568 0.003323944 7 8 -0.010789134 0.017592065 -0.000459842 8 16 0.012369979 -0.036262883 -0.001437066 9 8 -0.003742583 0.018341370 -0.001001309 10 1 -0.000793664 0.001827801 -0.000105624 11 1 0.000407075 -0.002627194 0.000635320 12 6 0.003269743 -0.000662445 0.003137472 13 6 -0.003466234 0.005126276 0.001217016 14 6 -0.001610873 -0.003906030 -0.004844670 15 1 -0.000175667 0.001150751 0.000654232 16 1 0.000496659 0.000275176 0.001075866 17 6 -0.003763227 0.000702474 -0.003345491 18 1 0.001019126 0.000329378 0.001074139 19 1 0.000869679 -0.000872732 0.000715299 ------------------------------------------------------------------- Cartesian Forces: Max 0.036262883 RMS 0.006685082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017624147 RMS 0.003231482 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 8 9 DE= -5.38D-03 DEPred=-3.85D-03 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 4.48D-01 DXNew= 2.3376D+00 1.3453D+00 Trust test= 1.40D+00 RLast= 4.48D-01 DXMaxT set to 1.39D+00 ITU= 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00441 0.00585 0.00608 0.00782 0.00974 Eigenvalues --- 0.01482 0.01656 0.02614 0.02682 0.02685 Eigenvalues --- 0.02691 0.03147 0.04396 0.04761 0.05418 Eigenvalues --- 0.08011 0.08188 0.08303 0.11046 0.12653 Eigenvalues --- 0.13574 0.15713 0.15968 0.16000 0.16000 Eigenvalues --- 0.16001 0.16185 0.18561 0.20515 0.24922 Eigenvalues --- 0.25072 0.26612 0.27497 0.27720 0.28376 Eigenvalues --- 0.29869 0.30647 0.31509 0.32243 0.36655 Eigenvalues --- 0.37219 0.37229 0.37230 0.37237 0.37247 Eigenvalues --- 0.42051 0.53917 0.56200 0.62088 0.68122 Eigenvalues --- 0.87434 RFO step: Lambda=-8.26086816D-03 EMin= 4.41372810D-03 Quartic linear search produced a step of 1.14511. Iteration 1 RMS(Cart)= 0.07201870 RMS(Int)= 0.02833382 Iteration 2 RMS(Cart)= 0.03569832 RMS(Int)= 0.00297519 Iteration 3 RMS(Cart)= 0.00247835 RMS(Int)= 0.00148119 Iteration 4 RMS(Cart)= 0.00000478 RMS(Int)= 0.00148119 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00148119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80152 0.00156 0.00808 0.01301 0.02046 2.82198 R2 2.53810 0.00588 0.00721 0.01353 0.02115 2.55925 R3 2.04578 0.00180 0.00003 0.00485 0.00489 2.05066 R4 2.09610 -0.00204 0.01225 -0.00183 0.01042 2.10651 R5 3.64943 0.00263 -0.04382 -0.05108 -0.09556 3.55386 R6 2.82655 0.00077 -0.00314 0.00962 0.00686 2.83341 R7 2.81984 0.00291 -0.00670 0.01459 0.00889 2.82873 R8 2.09917 -0.00243 0.00104 -0.01117 -0.01012 2.08904 R9 2.78125 -0.00275 0.00262 -0.01277 -0.00955 2.77170 R10 2.88814 0.00110 0.00689 0.00178 0.00820 2.89634 R11 2.03547 0.00124 0.00439 0.00639 0.01078 2.04626 R12 3.02018 0.01762 -0.04009 0.02800 -0.01224 3.00793 R13 2.76775 -0.01315 0.03384 -0.01714 0.01671 2.78445 R14 2.82341 -0.00067 0.00702 -0.00517 0.00163 2.82504 R15 2.52571 -0.00411 0.00102 -0.00660 -0.00558 2.52014 R16 2.52784 -0.00233 -0.00193 -0.00451 -0.00645 2.52139 R17 2.04260 0.00022 0.00164 0.00216 0.00380 2.04640 R18 2.04182 0.00003 0.00138 0.00152 0.00290 2.04471 R19 2.04098 0.00001 0.00151 0.00101 0.00252 2.04350 R20 2.03872 0.00038 0.00096 0.00280 0.00376 2.04249 A1 2.03962 0.00038 -0.00038 0.00122 -0.00082 2.03879 A2 2.08235 -0.00216 -0.00329 -0.01589 -0.01918 2.06317 A3 2.15942 0.00182 0.00201 0.01967 0.02169 2.18111 A4 1.97222 -0.00053 -0.01693 -0.00388 -0.02097 1.95125 A5 1.81849 0.00112 0.00044 -0.00953 -0.00848 1.81001 A6 1.97732 -0.00253 -0.01147 -0.02534 -0.03711 1.94021 A7 1.87013 0.00057 -0.00607 0.03979 0.03387 1.90400 A8 2.02515 0.00164 0.00649 -0.00769 -0.00395 2.02120 A9 1.77192 0.00003 0.03425 0.01485 0.04771 1.81963 A10 2.01468 0.00129 0.01281 0.01349 0.02620 2.04089 A11 1.86797 0.00167 0.00305 0.00529 0.00699 1.87496 A12 1.92164 -0.00262 -0.00310 -0.02343 -0.02685 1.89479 A13 1.81815 -0.00134 -0.00554 0.00146 -0.00403 1.81411 A14 1.99101 0.00139 0.00484 0.00762 0.01275 2.00376 A15 1.83351 -0.00037 -0.01507 -0.00425 -0.01856 1.81495 A16 1.98636 0.00060 -0.00725 0.01018 0.00320 1.98956 A17 2.18625 0.00130 -0.00171 0.00588 0.00380 2.19005 A18 2.11000 -0.00188 0.00977 -0.01588 -0.00648 2.10352 A19 2.11315 -0.00106 0.01769 -0.00582 0.00932 2.12247 A20 1.66018 -0.00119 -0.00144 0.01867 0.01687 1.67705 A21 1.68036 0.01001 0.03094 0.14553 0.18603 1.86639 A22 2.42371 -0.00824 -0.20427 -0.12960 -0.33564 2.08806 A23 1.95904 0.00176 0.00573 0.00808 0.01292 1.97196 A24 2.13937 -0.00181 0.00435 -0.00558 -0.00082 2.13855 A25 2.18477 0.00006 -0.01008 -0.00246 -0.01212 2.17265 A26 1.93896 0.00212 -0.01447 0.01545 0.00105 1.94001 A27 2.16257 -0.00167 0.00965 -0.01208 -0.00246 2.16011 A28 2.18117 -0.00043 0.00478 -0.00336 0.00137 2.18254 A29 2.14252 0.00096 -0.00867 0.00504 -0.00364 2.13888 A30 2.14656 0.00076 -0.00568 0.00348 -0.00220 2.14436 A31 1.99410 -0.00172 0.01435 -0.00851 0.00584 1.99994 A32 2.13997 0.00111 -0.00840 0.00675 -0.00165 2.13832 A33 2.14640 0.00085 -0.00740 0.00347 -0.00394 2.14246 A34 1.99676 -0.00195 0.01580 -0.01021 0.00559 2.00235 D1 -3.06017 -0.00133 0.03615 -0.06629 -0.02978 -3.08995 D2 -1.03625 -0.00025 0.02074 -0.02647 -0.00476 -1.04102 D3 0.87425 -0.00066 0.05620 -0.02500 0.03052 0.90476 D4 0.01946 -0.00052 -0.00346 0.02053 0.01697 0.03643 D5 2.04339 0.00057 -0.01887 0.06035 0.04198 2.08537 D6 -2.32930 0.00016 0.01659 0.06182 0.07726 -2.25204 D7 0.00415 0.00001 -0.04742 0.04656 -0.00050 0.00365 D8 3.10944 0.00034 -0.02681 0.05215 0.02552 3.13496 D9 -3.07249 -0.00068 -0.00579 -0.04305 -0.04910 -3.12159 D10 0.03281 -0.00035 0.01481 -0.03745 -0.02308 0.00973 D11 0.96882 0.00020 0.03826 -0.00017 0.03704 1.00587 D12 -1.48182 0.00638 0.24365 0.08988 0.33172 -1.15009 D13 3.06302 0.00042 0.01610 0.00930 0.02446 3.08748 D14 0.61238 0.00660 0.22149 0.09935 0.31913 0.93152 D15 -1.08879 0.00254 0.03739 0.02518 0.06220 -1.02659 D16 2.74376 0.00873 0.24278 0.11523 0.35688 3.10063 D17 -0.76821 -0.00026 -0.01710 -0.02982 -0.04665 -0.81486 D18 2.40558 -0.00066 -0.01602 -0.03011 -0.04554 2.36004 D19 -3.09185 0.00155 0.01464 0.01135 0.02521 -3.06663 D20 0.08195 0.00115 0.01572 0.01106 0.02632 0.10827 D21 1.17105 0.00008 -0.00238 -0.04256 -0.04626 1.12478 D22 -1.93834 -0.00032 -0.00130 -0.04285 -0.04516 -1.98350 D23 3.09788 0.00022 0.00604 -0.03203 -0.02635 3.07153 D24 -0.00917 -0.00016 -0.01321 -0.03783 -0.05118 -0.06035 D25 1.08351 0.00003 0.00371 -0.04502 -0.04142 1.04209 D26 -2.02354 -0.00035 -0.01553 -0.05082 -0.06624 -2.08978 D27 -0.90023 0.00088 0.02133 -0.03126 -0.01037 -0.91060 D28 2.27591 0.00050 0.00209 -0.03706 -0.03520 2.24071 D29 -0.98519 0.00204 0.05573 0.01778 0.07211 -0.91308 D30 -3.12710 0.00042 0.04230 -0.00123 0.04026 -3.08685 D31 1.05750 -0.00037 0.04630 -0.00860 0.03594 1.09344 D32 0.94384 -0.00049 0.01659 -0.02062 -0.00406 0.93977 D33 -2.20103 -0.00006 0.01484 -0.00780 0.00705 -2.19399 D34 -3.04184 0.00015 0.03597 -0.01649 0.01920 -3.02264 D35 0.09648 0.00057 0.03422 -0.00367 0.03031 0.12679 D36 -1.06186 -0.00100 0.02256 -0.01359 0.00920 -1.05266 D37 2.07646 -0.00058 0.02082 -0.00077 0.02032 2.09677 D38 -0.00982 -0.00122 -0.06913 -0.00053 -0.06869 -0.07850 D39 1.83388 0.00969 -0.12114 0.19781 0.06747 1.90135 D40 -0.11114 0.00003 -0.00783 0.04065 0.03290 -0.07824 D41 2.99784 0.00040 -0.00883 0.04076 0.03169 3.02953 D42 3.03383 -0.00041 -0.00605 0.02744 0.02151 3.05534 D43 -0.14038 -0.00003 -0.00704 0.02755 0.02030 -0.12008 D44 3.13619 -0.00030 -0.00532 -0.00543 -0.01069 3.12550 D45 -0.00265 -0.00023 -0.00082 -0.00968 -0.01045 -0.01310 D46 -0.00911 0.00018 -0.00728 0.00911 0.00177 -0.00734 D47 3.13524 0.00025 -0.00278 0.00485 0.00201 3.13725 D48 -0.04525 0.00044 0.00600 0.01189 0.01770 -0.02755 D49 3.10814 0.00028 0.00678 0.01143 0.01802 3.12616 D50 3.13301 -0.00005 0.00755 0.01125 0.01898 -3.13119 D51 0.00322 -0.00021 0.00833 0.01079 0.01930 0.02252 Item Value Threshold Converged? Maximum Force 0.017624 0.000450 NO RMS Force 0.003231 0.000300 NO Maximum Displacement 0.556186 0.001800 NO RMS Displacement 0.101160 0.001200 NO Predicted change in Energy=-8.975964D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.327819 0.784295 -0.047473 2 6 0 0.145330 0.632160 0.144134 3 6 0 -0.758395 3.106655 0.029360 4 6 0 -1.808890 2.048911 -0.106062 5 1 0 -1.087647 4.156284 -0.079930 6 1 0 0.456602 -0.438085 0.127341 7 8 0 0.196984 2.919941 -1.067752 8 16 0 0.881667 1.510377 -1.346935 9 8 0 0.492547 0.734375 -2.537530 10 1 0 -2.847704 2.320310 -0.246533 11 1 0 -1.928180 -0.114568 -0.143374 12 6 0 0.064283 2.818724 1.290074 13 6 0 0.624150 1.432855 1.317908 14 6 0 0.240540 3.723749 2.253582 15 1 0 0.809579 3.515857 3.151172 16 1 0 -0.174026 4.721985 2.204430 17 6 0 1.472273 0.967365 2.236745 18 1 0 1.859619 -0.041949 2.211976 19 1 0 1.817687 1.563864 3.069263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493328 0.000000 3 C 2.392385 2.636857 0.000000 4 C 1.354295 2.426676 1.496897 0.000000 5 H 3.380687 3.740305 1.105473 2.227531 0.000000 6 H 2.170008 1.114719 3.748467 3.372252 4.851380 7 O 2.815489 2.589454 1.466720 2.388947 2.038287 8 S 2.664137 1.880623 2.670599 3.011458 3.533316 9 O 3.084900 2.705980 3.712344 3.596756 4.499586 10 H 2.170027 3.458428 2.249371 1.082832 2.548796 11 H 1.085165 2.222545 3.431401 2.167086 4.353239 12 C 2.804618 2.469981 1.532678 2.459793 2.234484 13 C 2.468821 1.499375 2.524558 2.885636 3.507315 14 C 4.049073 3.743896 2.515122 3.545866 2.719641 15 H 4.718181 4.218911 3.517342 4.429208 3.801267 16 H 4.680567 4.590585 2.771589 3.893132 2.524485 17 C 3.618243 2.500432 3.798025 4.174268 4.699934 18 H 3.993438 2.769329 4.640207 4.816944 5.618217 19 H 4.496219 3.495888 4.272870 4.844587 5.007896 6 7 8 9 10 6 H 0.000000 7 O 3.573792 0.000000 8 S 2.480055 1.591730 0.000000 9 O 2.911614 2.650340 1.473468 0.000000 10 H 4.320528 3.209998 3.971787 4.349844 0.000000 11 H 2.421804 3.818250 3.461827 3.508933 2.604764 12 C 3.480326 2.363725 3.055112 4.379323 3.330052 13 C 2.223946 2.843460 2.678379 3.920407 3.910092 14 C 4.678509 3.417494 4.274785 5.652841 4.213961 15 H 4.990171 4.304615 4.925456 6.340227 5.133171 16 H 5.598063 3.753956 4.903174 6.231496 4.350152 17 C 2.730652 4.044578 3.672389 4.879328 5.163268 18 H 2.543832 4.721627 4.003992 5.002936 5.812351 19 H 3.809889 4.645484 4.514621 5.820668 5.773438 11 12 13 14 15 11 H 0.000000 12 C 3.824772 0.000000 13 C 3.323288 1.494944 0.000000 14 C 5.018109 1.333598 2.504164 0.000000 15 H 5.615099 2.122533 2.781032 1.082909 0.000000 16 H 5.655217 2.124909 3.498768 1.082015 1.821687 17 C 4.289361 2.511206 1.334262 3.019123 2.787500 18 H 4.460982 3.500941 2.121506 4.099222 3.826572 19 H 5.212455 2.795463 2.123427 2.796038 2.198470 16 17 18 19 16 H 0.000000 17 C 4.099819 0.000000 18 H 5.179849 1.081371 0.000000 19 H 3.832569 1.080837 1.820806 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 0.507955 -0.201366 1.708837 2 6 0 0.338508 0.912887 0.729166 3 6 0 -0.436759 -1.472562 -0.084228 4 6 0 0.112303 -1.432918 1.307771 5 1 0 -0.711036 -2.465145 -0.486251 6 1 0 0.738111 1.875663 1.124105 7 8 0 0.620676 -1.005555 -0.987003 8 16 0 1.376998 0.373602 -0.743061 9 8 0 2.781521 0.365537 -0.297685 10 1 0 0.176347 -2.337399 1.899664 11 1 0 0.947312 0.026941 2.674458 12 6 0 -1.528697 -0.404250 -0.208654 13 6 0 -1.062363 0.957089 0.196499 14 6 0 -2.762859 -0.685736 -0.628289 15 1 0 -3.538683 0.066118 -0.702471 16 1 0 -3.071351 -1.681221 -0.919149 17 6 0 -1.772076 2.079693 0.068742 18 1 0 -1.389942 3.046162 0.367532 19 1 0 -2.776380 2.094363 -0.330466 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6722385 0.9756846 0.8592588 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 351.2629007590 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: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 3\internal-diels-alder-p1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998771 0.032541 0.004710 -0.037080 Ang= 5.68 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) = -0.283524389693E-01 A.U. after 16 cycles NFock= 15 Conv=0.76D-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 -0.005175529 0.007497146 0.001421735 2 6 -0.006107386 -0.012892274 -0.002041431 3 6 0.004577733 -0.002855119 0.002283648 4 6 0.001822774 -0.011547118 0.001932269 5 1 -0.000117216 -0.001075204 -0.000774221 6 1 0.000754600 0.004699263 0.003393620 7 8 -0.014852906 0.034818237 0.002018671 8 16 0.019152607 -0.034047860 -0.020333524 9 8 -0.000450895 0.009268708 0.015675805 10 1 0.002437916 -0.000051487 -0.000629853 11 1 0.000003756 0.000993086 -0.001040722 12 6 0.001038564 -0.001818936 0.002874583 13 6 -0.003110534 0.007382041 -0.005946077 14 6 -0.001102718 -0.000592516 -0.001831321 15 1 -0.000540628 0.002032421 0.000126030 16 1 0.000954245 -0.000169753 0.001534091 17 6 -0.001111058 -0.000966402 -0.000796407 18 1 0.000785015 0.000987715 0.001804633 19 1 0.001041660 -0.001661947 0.000328471 ------------------------------------------------------------------- Cartesian Forces: Max 0.034818237 RMS 0.008742476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029055974 RMS 0.003994164 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= -7.05D-03 DEPred=-8.98D-03 R= 7.85D-01 TightC=F SS= 1.41D+00 RLast= 7.55D-01 DXNew= 2.3376D+00 2.2656D+00 Trust test= 7.85D-01 RLast= 7.55D-01 DXMaxT set to 2.27D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00449 0.00576 0.00733 0.00865 0.00970 Eigenvalues --- 0.01486 0.01698 0.02660 0.02683 0.02685 Eigenvalues --- 0.02692 0.03383 0.04586 0.04682 0.06662 Eigenvalues --- 0.07954 0.08331 0.08832 0.11298 0.12621 Eigenvalues --- 0.13225 0.15403 0.16000 0.16000 0.16001 Eigenvalues --- 0.16010 0.16129 0.18874 0.20595 0.24775 Eigenvalues --- 0.25021 0.26048 0.27466 0.27648 0.28378 Eigenvalues --- 0.29862 0.30638 0.31470 0.32175 0.36295 Eigenvalues --- 0.37219 0.37229 0.37230 0.37237 0.37246 Eigenvalues --- 0.40614 0.53918 0.55740 0.63623 0.67179 Eigenvalues --- 0.86260 RFO step: Lambda=-4.37961157D-03 EMin= 4.48692203D-03 Quartic linear search produced a step of -0.02522. Iteration 1 RMS(Cart)= 0.03683578 RMS(Int)= 0.00234793 Iteration 2 RMS(Cart)= 0.00213943 RMS(Int)= 0.00046901 Iteration 3 RMS(Cart)= 0.00000377 RMS(Int)= 0.00046900 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046900 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82198 0.00051 -0.00052 0.00010 -0.00023 2.82175 R2 2.55925 -0.00813 -0.00053 -0.01090 -0.01136 2.54788 R3 2.05066 -0.00073 -0.00012 0.00176 0.00163 2.05230 R4 2.10651 -0.00435 -0.00026 -0.01034 -0.01060 2.09591 R5 3.55386 0.00361 0.00241 0.02194 0.02461 3.57847 R6 2.83341 0.00135 -0.00017 0.00105 0.00081 2.83422 R7 2.82873 0.00356 -0.00022 0.00621 0.00586 2.83458 R8 2.08904 -0.00091 0.00026 -0.00391 -0.00365 2.08539 R9 2.77170 -0.00125 0.00024 -0.00729 -0.00725 2.76445 R10 2.89634 -0.00093 -0.00021 -0.00582 -0.00610 2.89024 R11 2.04626 -0.00227 -0.00027 -0.00123 -0.00150 2.04476 R12 3.00793 0.02906 0.00031 0.03989 0.04027 3.04820 R13 2.78445 -0.01743 -0.00042 -0.00836 -0.00878 2.77567 R14 2.82504 -0.00116 -0.00004 -0.00935 -0.00956 2.81548 R15 2.52014 0.00065 0.00014 -0.00288 -0.00274 2.51739 R16 2.52139 0.00195 0.00016 -0.00049 -0.00033 2.52106 R17 2.04640 -0.00057 -0.00010 -0.00022 -0.00031 2.04609 R18 2.04471 -0.00059 -0.00007 -0.00044 -0.00051 2.04420 R19 2.04350 -0.00068 -0.00006 -0.00057 -0.00064 2.04286 R20 2.04249 -0.00033 -0.00009 0.00007 -0.00003 2.04246 A1 2.03879 0.00018 0.00002 -0.00499 -0.00524 2.03355 A2 2.06317 0.00057 0.00048 -0.00006 -0.00015 2.06302 A3 2.18111 -0.00074 -0.00055 0.00426 0.00313 2.18424 A4 1.95125 0.00164 0.00053 0.00533 0.00583 1.95708 A5 1.81001 0.00319 0.00021 0.00547 0.00545 1.81546 A6 1.94021 -0.00298 0.00094 -0.00348 -0.00254 1.93768 A7 1.90400 -0.00097 -0.00085 0.00893 0.00784 1.91184 A8 2.02120 0.00044 0.00010 -0.00719 -0.00710 2.01411 A9 1.81963 -0.00115 -0.00120 -0.00806 -0.00879 1.81083 A10 2.04089 0.00088 -0.00066 -0.00234 -0.00292 2.03797 A11 1.87496 0.00198 -0.00018 0.00760 0.00759 1.88255 A12 1.89479 -0.00301 0.00068 0.00008 0.00077 1.89556 A13 1.81411 -0.00392 0.00010 -0.01523 -0.01507 1.79905 A14 2.00376 0.00104 -0.00032 0.00602 0.00563 2.00938 A15 1.81495 0.00358 0.00047 0.00425 0.00442 1.81937 A16 1.98956 0.00433 -0.00008 0.00830 0.00805 1.99761 A17 2.19005 -0.00161 -0.00010 0.00203 0.00191 2.19196 A18 2.10352 -0.00271 0.00016 -0.01052 -0.01037 2.09315 A19 2.12247 -0.00684 -0.00024 -0.01194 -0.01189 2.11058 A20 1.67705 -0.00164 -0.00043 -0.00460 -0.00554 1.67151 A21 1.86639 -0.00486 -0.00469 -0.03401 -0.04177 1.82462 A22 2.08806 -0.00103 0.00847 -0.09959 -0.09282 1.99524 A23 1.97196 -0.00126 -0.00033 -0.00774 -0.00816 1.96380 A24 2.13855 -0.00131 0.00002 -0.00211 -0.00204 2.13650 A25 2.17265 0.00256 0.00031 0.00984 0.01019 2.18284 A26 1.94001 0.00356 -0.00003 0.01111 0.01091 1.95092 A27 2.16011 -0.00268 0.00006 -0.00801 -0.00798 2.15213 A28 2.18254 -0.00082 -0.00003 -0.00240 -0.00247 2.18007 A29 2.13888 0.00159 0.00009 0.00760 0.00769 2.14657 A30 2.14436 0.00096 0.00006 0.00541 0.00546 2.14982 A31 1.99994 -0.00255 -0.00015 -0.01300 -0.01315 1.98680 A32 2.13832 0.00152 0.00004 0.00736 0.00740 2.14571 A33 2.14246 0.00124 0.00010 0.00652 0.00662 2.14908 A34 2.00235 -0.00276 -0.00014 -0.01386 -0.01400 1.98835 D1 -3.08995 -0.00242 0.00075 0.00119 0.00191 -3.08804 D2 -1.04102 -0.00093 0.00012 0.01745 0.01727 -1.02375 D3 0.90476 -0.00185 -0.00077 0.00955 0.00889 0.91365 D4 0.03643 -0.00178 -0.00043 -0.05271 -0.05311 -0.01667 D5 2.08537 -0.00028 -0.00106 -0.03645 -0.03775 2.04762 D6 -2.25204 -0.00120 -0.00195 -0.04436 -0.04613 -2.29817 D7 0.00365 -0.00030 0.00001 -0.02894 -0.02905 -0.02541 D8 3.13496 0.00043 -0.00064 -0.05062 -0.05141 3.08356 D9 -3.12159 -0.00100 0.00124 0.02908 0.03029 -3.09130 D10 0.00973 -0.00028 0.00058 0.00739 0.00794 0.01766 D11 1.00587 -0.00246 -0.00093 0.01312 0.01276 1.01862 D12 -1.15009 0.00099 -0.00837 0.13549 0.12686 -1.02324 D13 3.08748 0.00069 -0.00062 0.02644 0.02630 3.11378 D14 0.93152 0.00414 -0.00805 0.14881 0.14040 1.07192 D15 -1.02659 0.00000 -0.00157 0.01796 0.01689 -1.00971 D16 3.10063 0.00345 -0.00900 0.14034 0.13099 -3.05156 D17 -0.81486 0.00153 0.00118 0.01527 0.01649 -0.79837 D18 2.36004 -0.00031 0.00115 -0.00659 -0.00545 2.35459 D19 -3.06663 0.00159 -0.00064 0.01735 0.01686 -3.04978 D20 0.10827 -0.00024 -0.00066 -0.00451 -0.00509 0.10318 D21 1.12478 0.00336 0.00117 0.01597 0.01721 1.14200 D22 -1.98350 0.00152 0.00114 -0.00589 -0.00473 -1.98823 D23 3.07153 0.00050 0.00066 0.00873 0.00957 3.08110 D24 -0.06035 -0.00019 0.00129 0.02916 0.03047 -0.02988 D25 1.04209 0.00353 0.00104 0.02404 0.02502 1.06712 D26 -2.08978 0.00284 0.00167 0.04446 0.04592 -2.04386 D27 -0.91060 -0.00016 0.00026 0.01537 0.01579 -0.89481 D28 2.24071 -0.00084 0.00089 0.03580 0.03669 2.27740 D29 -0.91308 0.00018 -0.00182 0.02198 0.02069 -0.89240 D30 -3.08685 0.00029 -0.00102 0.02919 0.02851 -3.05834 D31 1.09344 -0.00072 -0.00091 0.02723 0.02687 1.12031 D32 0.93977 -0.00170 0.00010 0.00905 0.00921 0.94898 D33 -2.19399 -0.00047 -0.00018 0.01081 0.01065 -2.18334 D34 -3.02264 -0.00236 -0.00048 0.01117 0.01083 -3.01181 D35 0.12679 -0.00113 -0.00076 0.01293 0.01227 0.13905 D36 -1.05266 -0.00439 -0.00023 -0.00166 -0.00190 -1.05456 D37 2.09677 -0.00316 -0.00051 0.00009 -0.00046 2.09631 D38 -0.07850 0.00300 0.00173 -0.02407 -0.02295 -0.10145 D39 1.90135 -0.00434 -0.00170 -0.10430 -0.10349 1.79785 D40 -0.07824 -0.00120 -0.00083 -0.02500 -0.02592 -0.10416 D41 3.02953 0.00063 -0.00080 -0.00294 -0.00367 3.02586 D42 3.05534 -0.00247 -0.00054 -0.02687 -0.02746 3.02787 D43 -0.12008 -0.00064 -0.00051 -0.00480 -0.00522 -0.12530 D44 3.12550 -0.00057 0.00027 0.00072 0.00101 3.12651 D45 -0.01310 -0.00073 0.00026 -0.00204 -0.00177 -0.01486 D46 -0.00734 0.00082 -0.00004 0.00278 0.00272 -0.00462 D47 3.13725 0.00066 -0.00005 0.00001 -0.00005 3.13720 D48 -0.02755 0.00102 -0.00045 0.01206 0.01158 -0.01597 D49 3.12616 0.00099 -0.00045 0.01096 0.01047 3.13663 D50 -3.13119 -0.00115 -0.00048 -0.01307 -0.01351 3.13849 D51 0.02252 -0.00118 -0.00049 -0.01416 -0.01461 0.00791 Item Value Threshold Converged? Maximum Force 0.029056 0.000450 NO RMS Force 0.003994 0.000300 NO Maximum Displacement 0.296957 0.001800 NO RMS Displacement 0.037056 0.001200 NO Predicted change in Energy=-2.368116D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.321061 0.777156 -0.036080 2 6 0 0.152166 0.621734 0.151295 3 6 0 -0.736939 3.100348 0.026344 4 6 0 -1.787368 2.039500 -0.119212 5 1 0 -1.066980 4.146437 -0.094360 6 1 0 0.462815 -0.442972 0.155641 7 8 0 0.226759 2.929744 -1.060950 8 16 0 0.900518 1.493727 -1.353859 9 8 0 0.335404 0.784856 -2.509537 10 1 0 -2.815806 2.319972 -0.304836 11 1 0 -1.920021 -0.120107 -0.161093 12 6 0 0.071190 2.816350 1.293422 13 6 0 0.635771 1.437720 1.313061 14 6 0 0.224876 3.720193 2.259892 15 1 0 0.783414 3.524591 3.166595 16 1 0 -0.196040 4.715531 2.211893 17 6 0 1.480449 0.971685 2.234538 18 1 0 1.868826 -0.037062 2.219401 19 1 0 1.830626 1.563702 3.068246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493206 0.000000 3 C 2.396313 2.636219 0.000000 4 C 1.348283 2.417649 1.499996 0.000000 5 H 3.379351 3.737673 1.103540 2.226828 0.000000 6 H 2.169719 1.109108 3.743160 3.361776 4.844115 7 O 2.842488 2.608067 1.462883 2.395018 2.021978 8 S 2.680565 1.893645 2.677211 3.007816 3.534722 9 O 2.976898 2.672117 3.597515 3.434232 4.370353 10 H 2.164896 3.449773 2.245074 1.082038 2.537454 11 H 1.086030 2.223032 3.436007 2.164082 4.351497 12 C 2.804327 2.475349 1.529449 2.460339 2.233943 13 C 2.466925 1.499802 2.510837 2.878393 3.495332 14 C 4.040158 3.748588 2.509588 3.540337 2.719022 15 H 4.715330 4.232858 3.514631 4.428424 3.800589 16 H 4.672243 4.596356 2.770923 3.889411 2.530061 17 C 3.611372 2.495336 3.784724 4.166413 4.689585 18 H 3.990679 2.767308 4.630642 4.811338 5.610179 19 H 4.493175 3.494729 4.266947 4.845219 5.006867 6 7 8 9 10 6 H 0.000000 7 O 3.593193 0.000000 8 S 2.494189 1.613039 0.000000 9 O 2.937171 2.590512 1.468823 0.000000 10 H 4.312222 3.193858 3.948949 4.140943 0.000000 11 H 2.425380 3.836664 3.461588 3.379511 2.603282 12 C 3.474348 2.362229 3.073307 4.319638 3.337000 13 C 2.215070 2.833611 2.680614 3.889564 3.912716 14 C 4.670806 3.413620 4.298005 5.601416 4.217132 15 H 4.991010 4.305327 4.957078 6.318649 5.143571 16 H 5.592174 3.752238 4.929204 6.166403 4.351529 17 C 2.712682 4.033109 3.672253 4.883879 5.169537 18 H 2.529967 4.717946 4.006135 5.038827 5.820065 19 H 3.792217 4.635593 4.519404 5.827001 5.791283 11 12 13 14 15 11 H 0.000000 12 C 3.834489 0.000000 13 C 3.336469 1.489885 0.000000 14 C 5.020921 1.332147 2.504996 0.000000 15 H 5.627244 2.125475 2.795070 1.082744 0.000000 16 H 5.655666 2.126473 3.499121 1.081745 1.813594 17 C 4.300494 2.504895 1.334087 3.021820 2.805693 18 H 4.475378 3.497269 2.125290 4.101362 3.841961 19 H 5.227924 2.795486 2.127022 2.807547 2.225177 16 17 18 19 16 H 0.000000 17 C 4.102134 0.000000 18 H 5.181782 1.081035 0.000000 19 H 3.843793 1.080822 1.812302 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 0.527311 -0.145061 1.704570 2 6 0 0.324877 0.948722 0.708415 3 6 0 -0.398131 -1.464270 -0.069004 4 6 0 0.178014 -1.387296 1.313790 5 1 0 -0.642521 -2.470601 -0.450277 6 1 0 0.685451 1.928011 1.084047 7 8 0 0.621301 -0.993591 -1.006685 8 16 0 1.371487 0.415794 -0.777010 9 8 0 2.734717 0.295535 -0.243547 10 1 0 0.308656 -2.290430 1.895244 11 1 0 0.999941 0.103108 2.650346 12 6 0 -1.522468 -0.434177 -0.187273 13 6 0 -1.077854 0.940190 0.177679 14 6 0 -2.756067 -0.764020 -0.566816 15 1 0 -3.562242 -0.045013 -0.640614 16 1 0 -3.044806 -1.772970 -0.829152 17 6 0 -1.816950 2.042653 0.043138 18 1 0 -1.462731 3.025400 0.321300 19 1 0 -2.826072 2.033786 -0.343864 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6840235 0.9807523 0.8657425 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 351.8556330451 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: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 3\internal-diels-alder-p1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 0.008288 -0.003628 -0.008561 Ang= 1.43 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) = -0.311996869686E-01 A.U. after 15 cycles NFock= 14 Conv=0.72D-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 -0.001889461 0.002392708 -0.003408715 2 6 -0.001501728 -0.006880710 -0.001251548 3 6 0.003994214 -0.003465178 0.000087956 4 6 -0.000416074 -0.004571703 0.001456282 5 1 -0.001084771 0.000339659 -0.000037969 6 1 0.001162048 0.002698900 0.002172444 7 8 -0.008992275 0.029147902 0.001480015 8 16 0.003352071 -0.028676415 -0.010057867 9 8 0.004441893 0.004596473 0.006601930 10 1 0.001386696 -0.000058818 0.000494258 11 1 -0.000024572 0.001137678 0.000600885 12 6 0.000419743 -0.000801272 0.001552817 13 6 -0.002466661 0.003640586 -0.002557549 14 6 -0.000077551 0.000806773 0.000413907 15 1 -0.000382927 0.001172088 -0.000022779 16 1 0.000421917 -0.000108247 0.000887086 17 6 0.000521403 -0.001130978 0.000450851 18 1 0.000470944 0.000694346 0.001074037 19 1 0.000665088 -0.000933794 0.000063959 ------------------------------------------------------------------- Cartesian Forces: Max 0.029147902 RMS 0.006114279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023907535 RMS 0.002866922 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 10 11 DE= -2.85D-03 DEPred=-2.37D-03 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 3.20D-01 DXNew= 3.8102D+00 9.6024D-01 Trust test= 1.20D+00 RLast= 3.20D-01 DXMaxT set to 2.27D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00453 0.00620 0.00761 0.00969 0.01307 Eigenvalues --- 0.01557 0.01686 0.02660 0.02682 0.02683 Eigenvalues --- 0.02692 0.03391 0.04665 0.04719 0.07014 Eigenvalues --- 0.07559 0.08222 0.09416 0.11460 0.12579 Eigenvalues --- 0.12920 0.13894 0.15883 0.15999 0.16000 Eigenvalues --- 0.16001 0.16034 0.18367 0.19560 0.23145 Eigenvalues --- 0.25005 0.25542 0.27382 0.27592 0.28375 Eigenvalues --- 0.29827 0.30408 0.31214 0.31652 0.34150 Eigenvalues --- 0.37189 0.37226 0.37229 0.37231 0.37242 Eigenvalues --- 0.37554 0.47201 0.53931 0.58081 0.63942 Eigenvalues --- 0.84313 RFO step: Lambda=-4.11868931D-03 EMin= 4.52835695D-03 Quartic linear search produced a step of 0.35436. Iteration 1 RMS(Cart)= 0.02030730 RMS(Int)= 0.00039199 Iteration 2 RMS(Cart)= 0.00036952 RMS(Int)= 0.00019404 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00019404 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82175 0.00086 -0.00008 0.00033 0.00034 2.82208 R2 2.54788 -0.00207 -0.00403 -0.00422 -0.00810 2.53978 R3 2.05230 -0.00100 0.00058 -0.00032 0.00026 2.05256 R4 2.09591 -0.00226 -0.00376 -0.01494 -0.01870 2.07721 R5 3.57847 -0.00052 0.00872 0.02543 0.03412 3.61259 R6 2.83422 0.00215 0.00029 0.01218 0.01243 2.84665 R7 2.83458 0.00242 0.00208 0.01437 0.01648 2.85106 R8 2.08539 0.00065 -0.00129 -0.00187 -0.00316 2.08223 R9 2.76445 -0.00031 -0.00257 -0.01803 -0.02062 2.74382 R10 2.89024 0.00110 -0.00216 0.00088 -0.00129 2.88895 R11 2.04476 -0.00142 -0.00053 -0.00153 -0.00206 2.04270 R12 3.04820 0.02391 0.01427 0.09419 0.10839 3.15659 R13 2.77567 -0.00912 -0.00311 -0.03899 -0.04210 2.73357 R14 2.81548 0.00077 -0.00339 -0.01083 -0.01427 2.80121 R15 2.51739 0.00219 -0.00097 0.00114 0.00017 2.51756 R16 2.52106 0.00263 -0.00012 0.00377 0.00365 2.52471 R17 2.04609 -0.00043 -0.00011 -0.00041 -0.00052 2.04557 R18 2.04420 -0.00030 -0.00018 0.00005 -0.00013 2.04407 R19 2.04286 -0.00049 -0.00023 -0.00108 -0.00131 2.04155 R20 2.04246 -0.00025 -0.00001 0.00060 0.00059 2.04305 A1 2.03355 0.00043 -0.00186 -0.00491 -0.00692 2.02663 A2 2.06302 0.00038 -0.00005 -0.00043 -0.00077 2.06225 A3 2.18424 -0.00070 0.00111 0.00808 0.00890 2.19314 A4 1.95708 0.00181 0.00207 0.02276 0.02456 1.98165 A5 1.81546 0.00062 0.00193 0.00272 0.00437 1.81984 A6 1.93768 -0.00178 -0.00090 -0.00520 -0.00618 1.93149 A7 1.91184 -0.00087 0.00278 0.02007 0.02225 1.93409 A8 2.01411 -0.00032 -0.00251 -0.02523 -0.02757 1.98653 A9 1.81083 0.00054 -0.00312 -0.01427 -0.01719 1.79364 A10 2.03797 0.00051 -0.00103 -0.01651 -0.01746 2.02051 A11 1.88255 0.00151 0.00269 0.00802 0.01070 1.89325 A12 1.89556 -0.00211 0.00027 -0.00548 -0.00539 1.89017 A13 1.79905 -0.00236 -0.00534 -0.00427 -0.00973 1.78932 A14 2.00938 0.00039 0.00199 0.00357 0.00542 2.01480 A15 1.81937 0.00255 0.00157 0.02025 0.02180 1.84117 A16 1.99761 0.00252 0.00285 0.01400 0.01687 2.01448 A17 2.19196 -0.00091 0.00068 0.00659 0.00722 2.19918 A18 2.09315 -0.00158 -0.00367 -0.02025 -0.02397 2.06918 A19 2.11058 -0.00650 -0.00421 -0.02731 -0.03124 2.07935 A20 1.67151 0.00033 -0.00196 0.00200 -0.00030 1.67121 A21 1.82462 0.00099 -0.01480 0.03559 0.01981 1.84443 A22 1.99524 0.00084 -0.03289 0.04558 0.01198 2.00723 A23 1.96380 -0.00028 -0.00289 -0.01070 -0.01352 1.95029 A24 2.13650 -0.00079 -0.00072 -0.00256 -0.00333 2.13318 A25 2.18284 0.00106 0.00361 0.01324 0.01681 2.19964 A26 1.95092 0.00209 0.00387 0.02255 0.02637 1.97729 A27 2.15213 -0.00151 -0.00283 -0.01788 -0.02076 2.13137 A28 2.18007 -0.00057 -0.00087 -0.00463 -0.00555 2.17452 A29 2.14657 0.00094 0.00272 0.01395 0.01667 2.16324 A30 2.14982 0.00049 0.00194 0.00874 0.01068 2.16050 A31 1.98680 -0.00143 -0.00466 -0.02269 -0.02735 1.95945 A32 2.14571 0.00098 0.00262 0.01503 0.01763 2.16335 A33 2.14908 0.00064 0.00234 0.01042 0.01275 2.16183 A34 1.98835 -0.00162 -0.00496 -0.02536 -0.03034 1.95801 D1 -3.08804 -0.00219 0.00068 -0.04788 -0.04732 -3.13537 D2 -1.02375 -0.00195 0.00612 -0.01093 -0.00477 -1.02852 D3 0.91365 -0.00175 0.00315 -0.02811 -0.02482 0.88883 D4 -0.01667 -0.00055 -0.01882 -0.00708 -0.02601 -0.04269 D5 2.04762 -0.00031 -0.01338 0.02988 0.01654 2.06416 D6 -2.29817 -0.00011 -0.01635 0.01270 -0.00351 -2.30168 D7 -0.02541 0.00040 -0.01030 0.01865 0.00846 -0.01694 D8 3.08356 0.00138 -0.01822 0.03068 0.01258 3.09614 D9 -3.09130 -0.00142 0.01073 -0.02490 -0.01415 -3.10545 D10 0.01766 -0.00044 0.00281 -0.01287 -0.01003 0.00763 D11 1.01862 -0.00005 0.00452 -0.01078 -0.00622 1.01240 D12 -1.02324 -0.00130 0.04495 -0.06860 -0.02394 -1.04717 D13 3.11378 0.00197 0.00932 0.02727 0.03696 -3.13245 D14 1.07192 0.00073 0.04975 -0.03055 0.01925 1.09117 D15 -1.00971 0.00145 0.00598 -0.00042 0.00568 -1.00403 D16 -3.05156 0.00021 0.04642 -0.05824 -0.01203 -3.06360 D17 -0.79837 0.00139 0.00584 0.00623 0.01219 -0.78618 D18 2.35459 0.00040 -0.00193 0.00211 0.00018 2.35477 D19 -3.04978 0.00077 0.00597 0.00102 0.00722 -3.04256 D20 0.10318 -0.00022 -0.00180 -0.00309 -0.00479 0.09839 D21 1.14200 0.00164 0.00610 -0.00003 0.00616 1.14815 D22 -1.98823 0.00066 -0.00168 -0.00414 -0.00585 -1.99409 D23 3.08110 0.00091 0.00339 0.00176 0.00510 3.08620 D24 -0.02988 -0.00001 0.01080 -0.01003 0.00075 -0.02914 D25 1.06712 0.00254 0.00887 0.01131 0.02026 1.08737 D26 -2.04386 0.00161 0.01627 -0.00047 0.01590 -2.02796 D27 -0.89481 -0.00015 0.00560 -0.01354 -0.00788 -0.90269 D28 2.27740 -0.00107 0.01300 -0.02533 -0.01224 2.26516 D29 -0.89240 0.00079 0.00733 -0.01755 -0.01014 -0.90254 D30 -3.05834 0.00074 0.01010 -0.00002 0.01018 -3.04816 D31 1.12031 0.00026 0.00952 -0.01066 -0.00078 1.11954 D32 0.94898 -0.00097 0.00326 -0.00788 -0.00466 0.94432 D33 -2.18334 -0.00018 0.00377 -0.00510 -0.00137 -2.18471 D34 -3.01181 -0.00192 0.00384 -0.03343 -0.02967 -3.04148 D35 0.13905 -0.00113 0.00435 -0.03065 -0.02638 0.11268 D36 -1.05456 -0.00301 -0.00067 -0.02454 -0.02530 -1.07986 D37 2.09631 -0.00223 -0.00016 -0.02176 -0.02201 2.07430 D38 -0.10145 0.00020 -0.00813 0.02611 0.01773 -0.08372 D39 1.79785 0.00171 -0.03667 0.07917 0.04325 1.84111 D40 -0.10416 -0.00087 -0.00918 0.00064 -0.00867 -0.11283 D41 3.02586 0.00013 -0.00130 0.00474 0.00357 3.02943 D42 3.02787 -0.00169 -0.00973 -0.00233 -0.01225 3.01562 D43 -0.12530 -0.00069 -0.00185 0.00176 -0.00001 -0.12531 D44 3.12651 -0.00038 0.00036 0.00073 0.00105 3.12756 D45 -0.01486 -0.00038 -0.00063 0.00163 0.00096 -0.01390 D46 -0.00462 0.00052 0.00096 0.00402 0.00502 0.00040 D47 3.13720 0.00051 -0.00002 0.00491 0.00493 -3.14106 D48 -0.01597 0.00056 0.00410 0.00813 0.01217 -0.00380 D49 3.13663 0.00040 0.00371 -0.00127 0.00238 3.13902 D50 3.13849 -0.00058 -0.00479 0.00331 -0.00142 3.13707 D51 0.00791 -0.00073 -0.00518 -0.00609 -0.01120 -0.00330 Item Value Threshold Converged? Maximum Force 0.023908 0.000450 NO RMS Force 0.002867 0.000300 NO Maximum Displacement 0.105046 0.001800 NO RMS Displacement 0.020206 0.001200 NO Predicted change in Energy=-2.377609D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.331814 0.766177 -0.040222 2 6 0 0.140879 0.603302 0.146429 3 6 0 -0.730611 3.102278 0.027679 4 6 0 -1.782713 2.030166 -0.113319 5 1 0 -1.085322 4.139318 -0.085626 6 1 0 0.463903 -0.446281 0.194362 7 8 0 0.211022 2.970020 -1.069613 8 16 0 0.907823 1.481611 -1.368488 9 8 0 0.390992 0.785999 -2.526720 10 1 0 -2.806690 2.330566 -0.285602 11 1 0 -1.936520 -0.129215 -0.151415 12 6 0 0.076517 2.819045 1.294743 13 6 0 0.626720 1.442611 1.299121 14 6 0 0.226787 3.726109 2.258852 15 1 0 0.781086 3.551395 3.172068 16 1 0 -0.192129 4.722529 2.217898 17 6 0 1.469608 0.965632 2.219437 18 1 0 1.861272 -0.041204 2.214786 19 1 0 1.837790 1.543043 3.056032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493383 0.000000 3 C 2.413177 2.649241 0.000000 4 C 1.343994 2.409069 1.508716 0.000000 5 H 3.382440 3.749777 1.101867 2.221631 0.000000 6 H 2.179378 1.099212 3.747922 3.357788 4.848321 7 O 2.880436 2.661773 1.451969 2.402666 2.003995 8 S 2.700391 1.911701 2.694496 3.019163 3.561147 9 O 3.025083 2.691033 3.626030 3.478139 4.402635 10 H 2.163973 3.443582 2.236916 1.080949 2.504932 11 H 1.086167 2.222808 3.453815 2.165186 4.353072 12 C 2.824853 2.496454 1.528767 2.462053 2.235713 13 C 2.467237 1.506380 2.492671 2.854045 3.481500 14 C 4.059086 3.771159 2.506772 3.541399 2.718262 15 H 4.747694 4.272659 3.517686 4.436324 3.800224 16 H 4.695818 4.622760 2.777091 3.900429 2.538533 17 C 3.604693 2.488808 3.769618 4.141566 4.681161 18 H 3.991582 2.766449 4.624151 4.794712 5.608126 19 H 4.498522 3.496915 4.266007 4.836332 5.015500 6 7 8 9 10 6 H 0.000000 7 O 3.651397 0.000000 8 S 2.521177 1.670395 0.000000 9 O 2.987996 2.631634 1.446545 0.000000 10 H 4.317178 3.182792 3.961183 4.199223 0.000000 11 H 2.445838 3.880758 3.488024 3.449204 2.612608 12 C 3.467457 2.372986 3.093961 4.340017 3.324002 13 C 2.194291 2.848980 2.682662 3.888928 3.884343 14 C 4.661243 3.413297 4.319627 5.618978 4.198068 15 H 4.994873 4.319124 4.991664 6.346320 5.130112 16 H 5.589425 3.747205 4.957379 6.192552 4.338770 17 C 2.665684 4.052094 3.668111 4.870491 5.140525 18 H 2.489747 4.751639 4.008476 5.032679 5.802336 19 H 3.746215 4.658711 4.521613 5.816653 5.775630 11 12 13 14 15 11 H 0.000000 12 C 3.851743 0.000000 13 C 3.338396 1.482334 0.000000 14 C 5.035157 1.332236 2.509063 0.000000 15 H 5.654892 2.134738 2.824665 1.082468 0.000000 16 H 5.674148 2.132519 3.503217 1.081675 1.796982 17 C 4.292008 2.496177 1.336020 3.027605 2.840377 18 H 4.475474 3.494689 2.136414 4.106840 3.871687 19 H 5.227769 2.798643 2.136238 2.827827 2.272348 16 17 18 19 16 H 0.000000 17 C 4.107998 0.000000 18 H 5.187448 1.080343 0.000000 19 H 3.864217 1.081135 1.793902 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 0.515156 -0.131022 1.727513 2 6 0 0.339076 0.957647 0.720543 3 6 0 -0.426590 -1.456953 -0.055306 4 6 0 0.140425 -1.362039 1.339581 5 1 0 -0.685082 -2.471336 -0.399282 6 1 0 0.664276 1.944416 1.079430 7 8 0 0.602508 -1.057449 -0.998475 8 16 0 1.394774 0.395366 -0.770745 9 8 0 2.747714 0.282347 -0.271471 10 1 0 0.234022 -2.267820 1.922035 11 1 0 0.971070 0.121135 2.680571 12 6 0 -1.535421 -0.413792 -0.194717 13 6 0 -1.059894 0.944105 0.162080 14 6 0 -2.769640 -0.736041 -0.579052 15 1 0 -3.578405 -0.022987 -0.674920 16 1 0 -3.077875 -1.741775 -0.831062 17 6 0 -1.777004 2.061770 0.015358 18 1 0 -1.421406 3.046250 0.282732 19 1 0 -2.781404 2.085027 -0.384008 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6672519 0.9732274 0.8612996 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 351.0945440334 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: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 3\internal-diels-alder-p1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 0.006448 0.002196 0.006703 Ang= 1.10 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) = -0.333028848258E-01 A.U. after 15 cycles NFock= 14 Conv=0.42D-08 -V/T= 0.9990 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 0.001819978 -0.000038650 -0.002405610 2 6 0.000386580 0.005635380 -0.002223784 3 6 0.001199594 -0.006032757 -0.002018561 4 6 -0.000780457 0.001548475 0.000604709 5 1 -0.001626912 0.002053020 0.001104313 6 1 0.001037955 -0.001139872 -0.000838693 7 8 -0.001276680 0.006286146 -0.002194577 8 16 0.001432599 -0.005917579 0.013026158 9 8 -0.003374713 -0.002241698 -0.006123126 10 1 0.000264925 -0.000840927 0.000262414 11 1 -0.000050346 0.001568592 0.000080830 12 6 -0.001596420 0.001721172 -0.000704361 13 6 0.001655158 -0.002909111 0.000979657 14 6 0.000600814 0.001054073 0.001785028 15 1 0.000019596 -0.000682016 -0.000605350 16 1 -0.000247347 -0.000288444 -0.000708919 17 6 0.001660099 -0.000269467 0.000915112 18 1 -0.000601567 0.000017384 -0.000462792 19 1 -0.000522856 0.000476278 -0.000472450 ------------------------------------------------------------------- Cartesian Forces: Max 0.013026158 RMS 0.002783415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007377110 RMS 0.001359317 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 10 11 12 DE= -2.10D-03 DEPred=-2.38D-03 R= 8.85D-01 TightC=F SS= 1.41D+00 RLast= 2.00D-01 DXNew= 3.8102D+00 5.9958D-01 Trust test= 8.85D-01 RLast= 2.00D-01 DXMaxT set to 2.27D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00451 0.00614 0.00762 0.00970 0.01203 Eigenvalues --- 0.01505 0.01666 0.02661 0.02682 0.02684 Eigenvalues --- 0.02693 0.03343 0.04641 0.04891 0.07259 Eigenvalues --- 0.07677 0.08118 0.09302 0.10860 0.12819 Eigenvalues --- 0.13242 0.15324 0.15882 0.15999 0.16000 Eigenvalues --- 0.16005 0.16033 0.18194 0.21021 0.23883 Eigenvalues --- 0.25008 0.25816 0.27365 0.27679 0.28390 Eigenvalues --- 0.29640 0.30163 0.31412 0.31727 0.33260 Eigenvalues --- 0.36999 0.37225 0.37230 0.37232 0.37251 Eigenvalues --- 0.37308 0.45168 0.53932 0.57723 0.63938 Eigenvalues --- 0.87373 RFO step: Lambda=-1.02545928D-03 EMin= 4.51013693D-03 Quartic linear search produced a step of -0.06301. Iteration 1 RMS(Cart)= 0.02150668 RMS(Int)= 0.00086421 Iteration 2 RMS(Cart)= 0.00086068 RMS(Int)= 0.00005051 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00005051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82208 -0.00068 -0.00002 -0.00046 -0.00055 2.82154 R2 2.53978 -0.00080 0.00051 -0.00627 -0.00584 2.53394 R3 2.05256 -0.00127 -0.00002 -0.00403 -0.00404 2.04851 R4 2.07721 0.00136 0.00118 0.00139 0.00257 2.07978 R5 3.61259 -0.00738 -0.00215 -0.02097 -0.02315 3.58944 R6 2.84665 -0.00027 -0.00078 0.00176 0.00098 2.84763 R7 2.85106 -0.00153 -0.00104 -0.00261 -0.00366 2.84740 R8 2.08223 0.00234 0.00020 0.00675 0.00694 2.08917 R9 2.74382 0.00037 0.00130 0.00074 0.00211 2.74593 R10 2.88895 0.00063 0.00008 0.00086 0.00096 2.88991 R11 2.04270 -0.00053 0.00013 -0.00242 -0.00229 2.04041 R12 3.15659 0.00408 -0.00683 0.02640 0.01965 3.17624 R13 2.73357 0.00719 0.00265 0.00673 0.00938 2.74295 R14 2.80121 0.00206 0.00090 0.00283 0.00375 2.80496 R15 2.51756 0.00044 -0.00001 0.00109 0.00108 2.51864 R16 2.52471 0.00024 -0.00023 0.00132 0.00109 2.52580 R17 2.04557 -0.00039 0.00003 -0.00138 -0.00134 2.04422 R18 2.04407 -0.00014 0.00001 -0.00069 -0.00068 2.04339 R19 2.04155 -0.00023 0.00008 -0.00115 -0.00107 2.04048 R20 2.04305 -0.00029 -0.00004 -0.00089 -0.00093 2.04212 A1 2.02663 0.00122 0.00044 0.00025 0.00058 2.02721 A2 2.06225 0.00037 0.00005 0.00599 0.00603 2.06828 A3 2.19314 -0.00155 -0.00056 -0.00540 -0.00597 2.18716 A4 1.98165 0.00041 -0.00155 0.00672 0.00512 1.98676 A5 1.81984 -0.00099 -0.00028 -0.01211 -0.01243 1.80741 A6 1.93149 0.00071 0.00039 0.00826 0.00868 1.94017 A7 1.93409 -0.00080 -0.00140 -0.00161 -0.00290 1.93119 A8 1.98653 -0.00022 0.00174 -0.00401 -0.00231 1.98423 A9 1.79364 0.00083 0.00108 0.00125 0.00233 1.79598 A10 2.02051 -0.00041 0.00110 -0.01077 -0.00980 2.01071 A11 1.89325 0.00060 -0.00067 0.01263 0.01200 1.90524 A12 1.89017 0.00008 0.00034 -0.00133 -0.00101 1.88916 A13 1.78932 0.00017 0.00061 0.00501 0.00570 1.79502 A14 2.01480 -0.00040 -0.00034 -0.00737 -0.00776 2.00704 A15 1.84117 0.00011 -0.00137 0.00564 0.00416 1.84533 A16 2.01448 -0.00048 -0.00106 0.00120 0.00011 2.01460 A17 2.19918 -0.00048 -0.00045 -0.00321 -0.00366 2.19552 A18 2.06918 0.00097 0.00151 0.00207 0.00359 2.07277 A19 2.07935 -0.00368 0.00197 -0.02821 -0.02620 2.05315 A20 1.67121 0.00240 0.00002 0.01457 0.01453 1.68574 A21 1.84443 0.00037 -0.00125 0.01085 0.00964 1.85406 A22 2.00723 -0.00193 -0.00076 -0.07858 -0.07920 1.92803 A23 1.95029 0.00065 0.00085 -0.00198 -0.00116 1.94913 A24 2.13318 0.00021 0.00021 0.00144 0.00166 2.13484 A25 2.19964 -0.00086 -0.00106 0.00058 -0.00046 2.19918 A26 1.97729 -0.00148 -0.00166 -0.00154 -0.00326 1.97403 A27 2.13137 0.00108 0.00131 0.00071 0.00203 2.13340 A28 2.17452 0.00040 0.00035 0.00083 0.00119 2.17572 A29 2.16324 -0.00058 -0.00105 -0.00087 -0.00192 2.16132 A30 2.16050 -0.00052 -0.00067 -0.00177 -0.00245 2.15805 A31 1.95945 0.00110 0.00172 0.00264 0.00437 1.96381 A32 2.16335 -0.00040 -0.00111 0.00047 -0.00065 2.16270 A33 2.16183 -0.00062 -0.00080 -0.00206 -0.00287 2.15896 A34 1.95801 0.00102 0.00191 0.00159 0.00350 1.96151 D1 -3.13537 0.00033 0.00298 -0.01116 -0.00810 3.13973 D2 -1.02852 -0.00108 0.00030 -0.01737 -0.01698 -1.04550 D3 0.88883 -0.00033 0.00156 -0.01854 -0.01699 0.87184 D4 -0.04269 0.00089 0.00164 0.00609 0.00783 -0.03486 D5 2.06416 -0.00053 -0.00104 -0.00011 -0.00106 2.06310 D6 -2.30168 0.00022 0.00022 -0.00128 -0.00107 -2.30275 D7 -0.01694 0.00085 -0.00053 0.02063 0.02008 0.00314 D8 3.09614 0.00091 -0.00079 0.02288 0.02200 3.11815 D9 -3.10545 0.00018 0.00089 0.00153 0.00254 -3.10292 D10 0.00763 0.00024 0.00063 0.00377 0.00446 0.01209 D11 1.01240 0.00003 0.00039 0.01271 0.01318 1.02558 D12 -1.04717 0.00111 0.00151 0.08864 0.09019 -0.95698 D13 -3.13245 -0.00052 -0.00233 0.01248 0.01022 -3.12223 D14 1.09117 0.00056 -0.00121 0.08841 0.08723 1.17840 D15 -1.00403 -0.00070 -0.00036 0.00767 0.00740 -0.99663 D16 -3.06360 0.00038 0.00076 0.08360 0.08441 -2.97919 D17 -0.78618 0.00097 -0.00077 0.01147 0.01071 -0.77547 D18 2.35477 0.00081 -0.00001 0.02017 0.02016 2.37493 D19 -3.04256 -0.00004 -0.00045 -0.00169 -0.00213 -3.04468 D20 0.09839 -0.00019 0.00030 0.00701 0.00732 0.10571 D21 1.14815 0.00052 -0.00039 0.00151 0.00107 1.14923 D22 -1.99409 0.00036 0.00037 0.01021 0.01052 -1.98356 D23 3.08620 0.00073 -0.00032 0.00622 0.00582 3.09202 D24 -0.02914 0.00070 -0.00005 0.00425 0.00416 -0.02498 D25 1.08737 0.00036 -0.00128 -0.00237 -0.00371 1.08367 D26 -2.02796 0.00033 -0.00100 -0.00435 -0.00537 -2.03333 D27 -0.90269 -0.00012 0.00050 -0.01475 -0.01426 -0.91695 D28 2.26516 -0.00015 0.00077 -0.01672 -0.01592 2.24924 D29 -0.90254 -0.00020 0.00064 0.00799 0.00850 -0.89404 D30 -3.04816 -0.00011 -0.00064 0.01167 0.01091 -3.03725 D31 1.11954 0.00022 0.00005 0.01523 0.01520 1.13474 D32 0.94432 0.00008 0.00029 0.00584 0.00613 0.95045 D33 -2.18471 0.00023 0.00009 0.00224 0.00232 -2.18239 D34 -3.04148 -0.00078 0.00187 -0.01690 -0.01501 -3.05649 D35 0.11268 -0.00062 0.00166 -0.02050 -0.01883 0.09385 D36 -1.07986 -0.00071 0.00159 -0.01093 -0.00936 -1.08921 D37 2.07430 -0.00055 0.00139 -0.01453 -0.01317 2.06113 D38 -0.08372 -0.00055 -0.00112 -0.01300 -0.01409 -0.09781 D39 1.84111 0.00061 -0.00273 -0.01486 -0.01759 1.82352 D40 -0.11283 -0.00013 0.00055 -0.00698 -0.00645 -0.11928 D41 3.02943 0.00003 -0.00022 -0.01592 -0.01617 3.01326 D42 3.01562 -0.00028 0.00077 -0.00320 -0.00245 3.01317 D43 -0.12531 -0.00012 0.00000 -0.01215 -0.01217 -0.13747 D44 3.12756 -0.00003 -0.00007 0.00369 0.00363 3.13119 D45 -0.01390 -0.00009 -0.00006 0.00145 0.00139 -0.01250 D46 0.00040 0.00013 -0.00032 -0.00043 -0.00075 -0.00035 D47 -3.14106 0.00007 -0.00031 -0.00267 -0.00299 3.13914 D48 -0.00380 -0.00009 -0.00077 -0.00968 -0.01045 -0.01425 D49 3.13902 0.00009 -0.00015 -0.00570 -0.00585 3.13316 D50 3.13707 -0.00026 0.00009 0.00002 0.00011 3.13718 D51 -0.00330 -0.00009 0.00071 0.00400 0.00471 0.00141 Item Value Threshold Converged? Maximum Force 0.007377 0.000450 NO RMS Force 0.001359 0.000300 NO Maximum Displacement 0.150929 0.001800 NO RMS Displacement 0.021565 0.001200 NO Predicted change in Energy=-5.411488D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.324718 0.763223 -0.054601 2 6 0 0.144005 0.595745 0.155467 3 6 0 -0.718325 3.093545 0.018455 4 6 0 -1.771741 2.025551 -0.123262 5 1 0 -1.083180 4.131736 -0.087676 6 1 0 0.468858 -0.454490 0.207781 7 8 0 0.233507 2.972439 -1.072783 8 16 0 0.910816 1.459765 -1.352307 9 8 0 0.311124 0.843338 -2.521608 10 1 0 -2.795541 2.324686 -0.291145 11 1 0 -1.935400 -0.124964 -0.169954 12 6 0 0.076716 2.815335 1.294852 13 6 0 0.628216 1.437336 1.307860 14 6 0 0.221361 3.726232 2.256994 15 1 0 0.770018 3.552845 3.173023 16 1 0 -0.196183 4.722402 2.206599 17 6 0 1.476694 0.966825 2.227207 18 1 0 1.867564 -0.039723 2.227208 19 1 0 1.844807 1.551280 3.058290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493093 0.000000 3 C 2.409035 2.646014 0.000000 4 C 1.340901 2.406682 1.506778 0.000000 5 H 3.377323 3.750777 1.105542 2.216167 0.000000 6 H 2.183709 1.100573 3.746172 3.358642 4.850731 7 O 2.888839 2.676804 1.453083 2.412302 2.011981 8 S 2.677093 1.899450 2.683715 3.004459 3.565773 9 O 2.961169 2.693689 3.546141 3.389398 4.322230 10 H 2.158110 3.439423 2.236475 1.079737 2.497801 11 H 1.084027 2.224691 3.446095 2.157239 4.341952 12 C 2.827756 2.495857 1.529275 2.460000 2.233753 13 C 2.474809 1.506899 2.493746 2.855503 3.483703 14 C 4.063651 3.771252 2.508856 3.539829 2.713621 15 H 4.752627 4.271062 3.518156 4.433809 3.794946 16 H 4.696990 4.620841 2.777370 3.896620 2.529694 17 C 3.618842 2.491158 3.770893 4.147039 4.682766 18 H 4.005252 2.768860 4.624152 4.799438 5.609514 19 H 4.511875 3.497449 4.264836 4.840105 5.012879 6 7 8 9 10 6 H 0.000000 7 O 3.665935 0.000000 8 S 2.508700 1.680793 0.000000 9 O 3.026351 2.576469 1.451509 0.000000 10 H 4.316138 3.194631 3.951106 4.101308 0.000000 11 H 2.455958 3.887565 3.465584 3.393340 2.599099 12 C 3.468033 2.378016 3.088809 4.302219 3.317527 13 C 2.194214 2.860034 2.675230 3.888214 3.881535 14 C 4.662507 3.414054 4.317322 5.581592 4.190351 15 H 4.994206 4.318748 4.987927 6.323040 5.120746 16 H 5.589076 3.741838 4.953389 6.136811 4.329484 17 C 2.667200 4.056838 3.657339 4.891324 5.141777 18 H 2.491284 4.757437 3.997094 5.074796 5.803196 19 H 3.747232 4.656366 4.509332 5.829976 5.774919 11 12 13 14 15 11 H 0.000000 12 C 3.852223 0.000000 13 C 3.346168 1.484319 0.000000 14 C 5.037202 1.332806 2.511061 0.000000 15 H 5.658715 2.133568 2.823883 1.081756 0.000000 16 H 5.671846 2.131352 3.504144 1.081313 1.798717 17 C 4.310542 2.499242 1.336598 3.031678 2.842790 18 H 4.496241 3.496824 2.136092 4.110144 3.873721 19 H 5.246076 2.798873 2.134732 2.829853 2.274774 16 17 18 19 16 H 0.000000 17 C 4.111362 0.000000 18 H 5.190117 1.079777 0.000000 19 H 3.866139 1.080645 1.795134 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 0.546639 -0.100817 1.714317 2 6 0 0.322421 0.980909 0.709866 3 6 0 -0.386747 -1.453276 -0.047244 4 6 0 0.188371 -1.337764 1.340659 5 1 0 -0.635251 -2.481084 -0.369857 6 1 0 0.627796 1.979856 1.056439 7 8 0 0.617154 -1.044681 -1.015068 8 16 0 1.375442 0.435848 -0.774036 9 8 0 2.721177 0.240199 -0.266494 10 1 0 0.299790 -2.233574 1.933065 11 1 0 1.006716 0.159337 2.660765 12 6 0 -1.525803 -0.441428 -0.179138 13 6 0 -1.080733 0.932757 0.162521 14 6 0 -2.755854 -0.797406 -0.548769 15 1 0 -3.581354 -0.104401 -0.640919 16 1 0 -3.038241 -1.812517 -0.791763 17 6 0 -1.821568 2.033627 0.002078 18 1 0 -1.486893 3.027680 0.258535 19 1 0 -2.826628 2.027375 -0.394922 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6739274 0.9789740 0.8652837 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 351.4440251944 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: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 3\internal-diels-alder-p1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 0.003782 -0.003036 -0.008036 Ang= 1.08 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) = -0.337637538194E-01 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 0.9990 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 0.001582655 -0.003163291 0.000947093 2 6 0.001306772 0.004511747 -0.002717806 3 6 0.001938733 -0.001166471 -0.001429103 4 6 -0.001479445 0.003465678 -0.000533113 5 1 -0.000471659 0.000836252 0.000495602 6 1 0.000306157 -0.000950828 -0.000420647 7 8 -0.002477009 0.004611303 0.002592576 8 16 -0.000131160 -0.003658594 0.006123875 9 8 -0.000583276 -0.003288050 -0.004435916 10 1 -0.000409518 -0.000160263 -0.000343534 11 1 -0.000137023 0.000058520 -0.000149939 12 6 -0.000500333 0.000710194 -0.000594103 13 6 0.001222197 -0.001750441 0.001140159 14 6 0.000454047 0.000071599 0.000599310 15 1 0.000047355 -0.000545644 -0.000217584 16 1 -0.000267886 -0.000076767 -0.000477788 17 6 0.000245044 0.000157022 0.000023641 18 1 -0.000354317 -0.000127401 -0.000401706 19 1 -0.000291336 0.000465434 -0.000201020 ------------------------------------------------------------------- Cartesian Forces: Max 0.006123875 RMS 0.001835210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005210820 RMS 0.000970217 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 11 12 13 DE= -4.61D-04 DEPred=-5.41D-04 R= 8.52D-01 TightC=F SS= 1.41D+00 RLast= 1.94D-01 DXNew= 3.8102D+00 5.8282D-01 Trust test= 8.52D-01 RLast= 1.94D-01 DXMaxT set to 2.27D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00450 0.00612 0.00784 0.00973 0.01423 Eigenvalues --- 0.01661 0.02026 0.02664 0.02682 0.02686 Eigenvalues --- 0.02692 0.03409 0.04445 0.04947 0.07138 Eigenvalues --- 0.07679 0.08238 0.09258 0.10365 0.13165 Eigenvalues --- 0.13295 0.15224 0.15837 0.15999 0.16000 Eigenvalues --- 0.16001 0.16038 0.17960 0.20717 0.23785 Eigenvalues --- 0.25012 0.25907 0.27412 0.27673 0.28325 Eigenvalues --- 0.29067 0.29965 0.31133 0.31765 0.32327 Eigenvalues --- 0.36515 0.37224 0.37230 0.37232 0.37248 Eigenvalues --- 0.37257 0.42260 0.53958 0.57391 0.65636 Eigenvalues --- 0.86488 RFO step: Lambda=-3.12361438D-04 EMin= 4.49648009D-03 Quartic linear search produced a step of -0.11805. Iteration 1 RMS(Cart)= 0.00896281 RMS(Int)= 0.00010021 Iteration 2 RMS(Cart)= 0.00009341 RMS(Int)= 0.00003845 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003845 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82154 -0.00009 0.00006 -0.00146 -0.00134 2.82019 R2 2.53394 0.00325 0.00069 0.00158 0.00231 2.53625 R3 2.04851 0.00005 0.00048 -0.00163 -0.00116 2.04736 R4 2.07978 0.00098 -0.00030 0.00236 0.00206 2.08184 R5 3.58944 -0.00412 0.00273 -0.01308 -0.01033 3.57911 R6 2.84763 -0.00025 -0.00012 -0.00191 -0.00204 2.84558 R7 2.84740 0.00009 0.00043 -0.00024 0.00018 2.84758 R8 2.08917 0.00089 -0.00082 0.00411 0.00329 2.09246 R9 2.74593 -0.00198 -0.00025 -0.00542 -0.00568 2.74025 R10 2.88991 -0.00008 -0.00011 0.00108 0.00095 2.89086 R11 2.04041 0.00040 0.00027 -0.00039 -0.00012 2.04029 R12 3.17624 0.00466 -0.00232 0.01739 0.01506 3.19130 R13 2.74295 0.00521 -0.00111 0.00250 0.00139 2.74435 R14 2.80496 0.00057 -0.00044 0.00071 0.00023 2.80519 R15 2.51864 -0.00042 -0.00013 -0.00020 -0.00033 2.51831 R16 2.52580 -0.00083 -0.00013 -0.00065 -0.00077 2.52503 R17 2.04422 -0.00007 0.00016 -0.00068 -0.00052 2.04370 R18 2.04339 0.00005 0.00008 -0.00017 -0.00009 2.04330 R19 2.04048 -0.00001 0.00013 -0.00049 -0.00036 2.04012 R20 2.04212 0.00000 0.00011 -0.00027 -0.00016 2.04196 A1 2.02721 0.00005 -0.00007 0.00035 0.00019 2.02740 A2 2.06828 0.00013 -0.00071 0.00239 0.00149 2.06977 A3 2.18716 -0.00019 0.00071 -0.00367 -0.00315 2.18402 A4 1.98676 0.00001 -0.00060 0.00240 0.00180 1.98856 A5 1.80741 0.00015 0.00147 0.00145 0.00293 1.81034 A6 1.94017 0.00017 -0.00102 0.00253 0.00152 1.94169 A7 1.93119 -0.00059 0.00034 -0.00237 -0.00205 1.92915 A8 1.98423 -0.00019 0.00027 -0.00255 -0.00229 1.98194 A9 1.79598 0.00051 -0.00028 -0.00164 -0.00192 1.79405 A10 2.01071 -0.00017 0.00116 -0.00546 -0.00427 2.00644 A11 1.90524 0.00010 -0.00142 -0.00060 -0.00205 1.90320 A12 1.88916 0.00019 0.00012 0.00273 0.00284 1.89200 A13 1.79502 0.00032 -0.00067 0.00599 0.00531 1.80033 A14 2.00704 -0.00003 0.00092 -0.00549 -0.00459 2.00245 A15 1.84533 -0.00042 -0.00049 0.00399 0.00354 1.84887 A16 2.01460 -0.00070 -0.00001 -0.00140 -0.00141 2.01319 A17 2.19552 0.00007 0.00043 -0.00170 -0.00127 2.19425 A18 2.07277 0.00063 -0.00042 0.00297 0.00254 2.07531 A19 2.05315 -0.00056 0.00309 -0.01182 -0.00873 2.04442 A20 1.68574 0.00010 -0.00172 0.00559 0.00385 1.68959 A21 1.85406 0.00067 -0.00114 0.01266 0.01141 1.86547 A22 1.92803 0.00133 0.00935 0.00616 0.01537 1.94340 A23 1.94913 0.00056 0.00014 0.00169 0.00183 1.95095 A24 2.13484 0.00030 -0.00020 0.00091 0.00071 2.13555 A25 2.19918 -0.00086 0.00005 -0.00257 -0.00251 2.19667 A26 1.97403 -0.00013 0.00038 -0.00295 -0.00257 1.97146 A27 2.13340 0.00033 -0.00024 0.00187 0.00163 2.13503 A28 2.17572 -0.00019 -0.00014 0.00107 0.00093 2.17665 A29 2.16132 -0.00042 0.00023 -0.00181 -0.00158 2.15974 A30 2.15805 -0.00035 0.00029 -0.00206 -0.00178 2.15628 A31 1.96381 0.00077 -0.00052 0.00387 0.00336 1.96717 A32 2.16270 -0.00034 0.00008 -0.00092 -0.00084 2.16186 A33 2.15896 -0.00043 0.00034 -0.00246 -0.00212 2.15684 A34 1.96151 0.00077 -0.00041 0.00336 0.00294 1.96445 D1 3.13973 0.00003 0.00096 0.00916 0.01011 -3.13335 D2 -1.04550 -0.00059 0.00200 0.00851 0.01050 -1.03500 D3 0.87184 0.00013 0.00201 0.00835 0.01037 0.88221 D4 -0.03486 0.00002 -0.00092 -0.02022 -0.02118 -0.05604 D5 2.06310 -0.00060 0.00012 -0.02087 -0.02079 2.04231 D6 -2.30275 0.00012 0.00013 -0.02103 -0.02092 -2.32367 D7 0.00314 -0.00023 -0.00237 -0.01283 -0.01518 -0.01204 D8 3.11815 0.00001 -0.00260 -0.01807 -0.02063 3.09751 D9 -3.10292 -0.00022 -0.00030 0.01868 0.01831 -3.08460 D10 0.01209 0.00001 -0.00053 0.01343 0.01286 0.02495 D11 1.02558 0.00066 -0.00156 -0.00208 -0.00363 1.02195 D12 -0.95698 -0.00098 -0.01065 -0.01395 -0.02462 -0.98160 D13 -3.12223 0.00045 -0.00121 0.00040 -0.00081 -3.12304 D14 1.17840 -0.00119 -0.01030 -0.01147 -0.02180 1.15660 D15 -0.99663 0.00022 -0.00087 -0.00476 -0.00565 -1.00228 D16 -2.97919 -0.00141 -0.00996 -0.01663 -0.02664 -3.00583 D17 -0.77547 -0.00015 -0.00126 0.00311 0.00182 -0.77364 D18 2.37493 -0.00009 -0.00238 0.00543 0.00303 2.37796 D19 -3.04468 -0.00016 0.00025 -0.00029 -0.00006 -3.04474 D20 0.10571 -0.00009 -0.00086 0.00203 0.00116 0.10687 D21 1.14923 0.00033 -0.00013 0.00492 0.00479 1.15402 D22 -1.98356 0.00040 -0.00124 0.00725 0.00601 -1.97756 D23 3.09202 0.00051 -0.00069 0.02072 0.02005 3.11207 D24 -0.02498 0.00030 -0.00049 0.02565 0.02516 0.00019 D25 1.08367 0.00015 0.00044 0.01689 0.01734 1.10100 D26 -2.03333 -0.00006 0.00063 0.02182 0.02245 -2.01088 D27 -0.91695 0.00050 0.00168 0.01103 0.01271 -0.90424 D28 2.24924 0.00029 0.00188 0.01596 0.01782 2.26706 D29 -0.89404 -0.00012 -0.00100 -0.00815 -0.00908 -0.90312 D30 -3.03725 -0.00014 -0.00129 -0.00482 -0.00604 -3.04330 D31 1.13474 -0.00008 -0.00179 -0.00316 -0.00491 1.12983 D32 0.95045 0.00013 -0.00072 0.00096 0.00023 0.95068 D33 -2.18239 0.00009 -0.00027 -0.00288 -0.00317 -2.18556 D34 -3.05649 0.00003 0.00177 -0.00871 -0.00693 -3.06342 D35 0.09385 -0.00001 0.00222 -0.01254 -0.01032 0.08353 D36 -1.08921 0.00014 0.00110 -0.00171 -0.00060 -1.08982 D37 2.06113 0.00009 0.00156 -0.00555 -0.00400 2.05713 D38 -0.09781 -0.00055 0.00166 0.00326 0.00490 -0.09292 D39 1.82352 0.00057 0.00208 0.02122 0.02337 1.84689 D40 -0.11928 0.00005 0.00076 -0.00567 -0.00492 -0.12420 D41 3.01326 -0.00002 0.00191 -0.00806 -0.00616 3.00710 D42 3.01317 0.00010 0.00029 -0.00164 -0.00136 3.01181 D43 -0.13747 0.00003 0.00144 -0.00403 -0.00260 -0.14008 D44 3.13119 -0.00001 -0.00043 0.00217 0.00174 3.13293 D45 -0.01250 0.00006 -0.00016 0.00245 0.00229 -0.01021 D46 -0.00035 -0.00007 0.00009 -0.00227 -0.00218 -0.00253 D47 3.13914 0.00001 0.00035 -0.00198 -0.00162 3.13751 D48 -0.01425 -0.00011 0.00123 -0.00555 -0.00431 -0.01856 D49 3.13316 -0.00006 0.00069 -0.00116 -0.00047 3.13269 D50 3.13718 -0.00004 -0.00001 -0.00293 -0.00294 3.13425 D51 0.00141 0.00002 -0.00056 0.00146 0.00090 0.00232 Item Value Threshold Converged? Maximum Force 0.005211 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.046665 0.001800 NO RMS Displacement 0.008955 0.001200 NO Predicted change in Energy=-1.675846D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.330283 0.764974 -0.045501 2 6 0 0.138314 0.596790 0.159782 3 6 0 -0.721091 3.094796 0.020692 4 6 0 -1.775708 2.028486 -0.125709 5 1 0 -1.090841 4.134053 -0.075755 6 1 0 0.464869 -0.454063 0.212048 7 8 0 0.224560 2.978274 -1.072418 8 16 0 0.903642 1.456190 -1.344502 9 8 0 0.335818 0.827090 -2.523836 10 1 0 -2.796965 2.326336 -0.310137 11 1 0 -1.939989 -0.120699 -0.178284 12 6 0 0.075190 2.814592 1.296484 13 6 0 0.628532 1.437197 1.309083 14 6 0 0.223696 3.724386 2.258842 15 1 0 0.774795 3.547938 3.172490 16 1 0 -0.193729 4.720577 2.208879 17 6 0 1.482646 0.968646 2.223603 18 1 0 1.871675 -0.038412 2.223283 19 1 0 1.853469 1.555951 3.051356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492382 0.000000 3 C 2.409060 2.645365 0.000000 4 C 1.342125 2.407226 1.506874 0.000000 5 H 3.377713 3.752137 1.107281 2.214713 0.000000 6 H 2.185167 1.101663 3.746668 3.361148 4.853233 7 O 2.893232 2.682764 1.450077 2.408200 2.014805 8 S 2.674996 1.893981 2.681145 2.998648 3.571922 9 O 2.986955 2.700713 3.568497 3.413635 4.354820 10 H 2.158481 3.439189 2.238131 1.079674 2.496725 11 H 1.083415 2.224505 3.444519 2.156095 4.339871 12 C 2.824396 2.492934 1.529779 2.463010 2.232408 13 C 2.474618 1.505819 2.495810 2.861577 3.485263 14 C 4.059922 3.767651 2.509645 3.543977 2.710383 15 H 4.746758 4.265066 3.518074 4.437558 3.791468 16 H 4.692631 4.616782 2.776587 3.898758 2.523564 17 C 3.619791 2.490956 3.772240 4.154444 4.682915 18 H 4.005665 2.768765 4.625023 4.805542 5.609950 19 H 4.511369 3.496133 4.263957 4.846438 5.009431 6 7 8 9 10 6 H 0.000000 7 O 3.672675 0.000000 8 S 2.502886 1.688763 0.000000 9 O 3.023751 2.597419 1.452246 0.000000 10 H 4.317738 3.183663 3.939741 4.118560 0.000000 11 H 2.459031 3.884377 3.454400 3.402825 2.596108 12 C 3.465827 2.379244 3.083244 4.314271 3.326995 13 C 2.192518 2.865250 2.667875 3.892195 3.891847 14 C 4.659073 3.413791 4.311742 5.592933 4.204591 15 H 4.987613 4.318161 4.979480 6.328020 5.135998 16 H 5.585516 3.738649 4.948430 6.151281 4.342196 17 C 2.665769 4.060190 3.647509 4.886044 5.155408 18 H 2.489365 4.761830 3.987482 5.063900 5.814332 19 H 3.745669 4.656378 4.498410 5.823853 5.789617 11 12 13 14 15 11 H 0.000000 12 C 3.853805 0.000000 13 C 3.352103 1.484440 0.000000 14 C 5.040415 1.332633 2.509416 0.000000 15 H 5.661858 2.132286 2.819381 1.081480 0.000000 16 H 5.673264 2.130155 3.502333 1.081266 1.800464 17 C 4.320898 2.499600 1.336188 3.029902 2.837990 18 H 4.505894 3.496562 2.135085 4.108010 3.868597 19 H 5.256620 2.797504 2.133094 2.826013 2.268528 16 17 18 19 16 H 0.000000 17 C 4.109433 0.000000 18 H 5.187878 1.079587 0.000000 19 H 3.862078 1.080561 1.796672 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 0.540526 -0.115214 1.717422 2 6 0 0.324295 0.971797 0.717993 3 6 0 -0.393406 -1.454527 -0.053900 4 6 0 0.187311 -1.351570 1.332764 5 1 0 -0.655348 -2.481108 -0.375751 6 1 0 0.634067 1.969249 1.068409 7 8 0 0.611616 -1.052581 -1.018831 8 16 0 1.372258 0.433665 -0.765028 9 8 0 2.729745 0.256863 -0.280271 10 1 0 0.311520 -2.252420 1.914774 11 1 0 1.017795 0.132673 2.657930 12 6 0 -1.527419 -0.435474 -0.179482 13 6 0 -1.076602 0.935777 0.166922 14 6 0 -2.759233 -0.781475 -0.552083 15 1 0 -3.578932 -0.081588 -0.640680 16 1 0 -3.046231 -1.794045 -0.800013 17 6 0 -1.809820 2.041181 0.006071 18 1 0 -1.470431 3.031744 0.268955 19 1 0 -2.813355 2.039627 -0.394589 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6705991 0.9792796 0.8641661 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 351.3150996360 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: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 3\internal-diels-alder-p1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002593 -0.000324 0.001349 Ang= -0.34 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) = -0.339529912758E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9990 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 0.000995011 -0.001632377 -0.001791377 2 6 0.000701798 0.003128204 -0.002003804 3 6 0.000658316 -0.000002429 -0.000491843 4 6 -0.000885386 0.001790794 0.000172600 5 1 0.000004482 0.000265737 0.000273383 6 1 -0.000063051 -0.000853479 -0.000424266 7 8 -0.001673265 0.001423296 0.001434378 8 16 0.001735275 -0.001348138 0.004124507 9 8 -0.001232825 -0.002121863 -0.002508600 10 1 -0.000388806 -0.000043206 0.000072006 11 1 -0.000368374 -0.000367412 0.000796748 12 6 -0.000228194 0.000538803 -0.000876014 13 6 0.000719594 -0.000894160 0.001077481 14 6 0.000212222 0.000218727 0.000479697 15 1 0.000072561 -0.000348249 -0.000033092 16 1 -0.000200414 0.000011075 -0.000262455 17 6 0.000149301 0.000030296 0.000369019 18 1 -0.000120304 -0.000146190 -0.000330938 19 1 -0.000087943 0.000350572 -0.000077432 ------------------------------------------------------------------- Cartesian Forces: Max 0.004124507 RMS 0.001136340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003438376 RMS 0.000584119 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 DE= -1.89D-04 DEPred=-1.68D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 9.53D-02 DXNew= 3.8102D+00 2.8589D-01 Trust test= 1.13D+00 RLast= 9.53D-02 DXMaxT set to 2.27D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00465 0.00625 0.00963 0.01212 0.01377 Eigenvalues --- 0.01679 0.02004 0.02653 0.02683 0.02687 Eigenvalues --- 0.02706 0.03298 0.04103 0.04960 0.07488 Eigenvalues --- 0.07637 0.08254 0.08890 0.10822 0.12702 Eigenvalues --- 0.13478 0.14478 0.15841 0.15985 0.16000 Eigenvalues --- 0.16000 0.16040 0.17981 0.20176 0.22868 Eigenvalues --- 0.24557 0.25018 0.27202 0.27536 0.27799 Eigenvalues --- 0.28732 0.29926 0.30683 0.31568 0.31914 Eigenvalues --- 0.35886 0.37215 0.37229 0.37231 0.37236 Eigenvalues --- 0.37262 0.39571 0.53884 0.56891 0.63054 Eigenvalues --- 0.79081 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-7.57018282D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.17348 -0.17348 Iteration 1 RMS(Cart)= 0.00902685 RMS(Int)= 0.00017016 Iteration 2 RMS(Cart)= 0.00011820 RMS(Int)= 0.00011139 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00011139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82019 0.00023 -0.00023 -0.00113 -0.00125 2.81894 R2 2.53625 0.00176 0.00040 0.00134 0.00183 2.53808 R3 2.04736 0.00041 -0.00020 -0.00080 -0.00100 2.04635 R4 2.08184 0.00078 0.00036 0.00437 0.00473 2.08657 R5 3.57911 -0.00259 -0.00179 -0.01233 -0.01414 3.56497 R6 2.84558 0.00050 -0.00035 0.00022 -0.00012 2.84546 R7 2.84758 0.00023 0.00003 -0.00058 -0.00059 2.84699 R8 2.09246 0.00022 0.00057 0.00421 0.00478 2.09724 R9 2.74025 -0.00105 -0.00099 -0.00487 -0.00585 2.73439 R10 2.89086 -0.00025 0.00017 -0.00137 -0.00125 2.88961 R11 2.04029 0.00034 -0.00002 -0.00036 -0.00038 2.03991 R12 3.19130 0.00228 0.00261 0.01888 0.02147 3.21277 R13 2.74435 0.00344 0.00024 0.00635 0.00659 2.75094 R14 2.80519 0.00045 0.00004 0.00075 0.00074 2.80592 R15 2.51831 0.00006 -0.00006 -0.00019 -0.00024 2.51807 R16 2.52503 -0.00015 -0.00013 -0.00080 -0.00093 2.52409 R17 2.04370 0.00007 -0.00009 -0.00053 -0.00062 2.04308 R18 2.04330 0.00010 -0.00002 -0.00001 -0.00002 2.04327 R19 2.04012 0.00009 -0.00006 -0.00026 -0.00032 2.03981 R20 2.04196 0.00010 -0.00003 -0.00009 -0.00011 2.04185 A1 2.02740 -0.00005 0.00003 0.00046 0.00019 2.02759 A2 2.06977 0.00002 0.00026 0.00541 0.00496 2.07473 A3 2.18402 0.00006 -0.00055 -0.00192 -0.00317 2.18085 A4 1.98856 -0.00028 0.00031 -0.00050 -0.00024 1.98832 A5 1.81034 0.00031 0.00051 -0.00037 0.00021 1.81055 A6 1.94169 0.00019 0.00026 0.00740 0.00772 1.94941 A7 1.92915 -0.00041 -0.00036 -0.00452 -0.00488 1.92427 A8 1.98194 0.00003 -0.00040 -0.00241 -0.00284 1.97910 A9 1.79405 0.00021 -0.00033 0.00032 -0.00007 1.79398 A10 2.00644 -0.00010 -0.00074 -0.00393 -0.00466 2.00177 A11 1.90320 -0.00015 -0.00036 0.00259 0.00216 1.90535 A12 1.89200 0.00035 0.00049 0.00192 0.00239 1.89439 A13 1.80033 0.00040 0.00092 0.00609 0.00701 1.80734 A14 2.00245 -0.00017 -0.00080 -0.00751 -0.00835 1.99410 A15 1.84887 -0.00037 0.00061 0.00206 0.00274 1.85161 A16 2.01319 -0.00044 -0.00024 -0.00328 -0.00342 2.00977 A17 2.19425 0.00007 -0.00022 -0.00213 -0.00244 2.19182 A18 2.07531 0.00038 0.00044 0.00507 0.00542 2.08073 A19 2.04442 0.00014 -0.00151 -0.00547 -0.00702 2.03740 A20 1.68959 -0.00022 0.00067 -0.00100 -0.00040 1.68919 A21 1.86547 -0.00064 0.00198 -0.00466 -0.00269 1.86278 A22 1.94340 0.00048 0.00267 0.00499 0.00766 1.95107 A23 1.95095 0.00032 0.00032 0.00127 0.00154 1.95249 A24 2.13555 0.00015 0.00012 0.00167 0.00182 2.13736 A25 2.19667 -0.00048 -0.00044 -0.00296 -0.00338 2.19329 A26 1.97146 -0.00024 -0.00045 -0.00360 -0.00403 1.96743 A27 2.13503 0.00034 0.00028 0.00300 0.00326 2.13829 A28 2.17665 -0.00009 0.00016 0.00053 0.00067 2.17731 A29 2.15974 -0.00026 -0.00027 -0.00292 -0.00319 2.15654 A30 2.15628 -0.00019 -0.00031 -0.00272 -0.00303 2.15325 A31 1.96717 0.00045 0.00058 0.00564 0.00622 1.97339 A32 2.16186 -0.00026 -0.00015 -0.00224 -0.00238 2.15947 A33 2.15684 -0.00022 -0.00037 -0.00320 -0.00357 2.15327 A34 1.96445 0.00048 0.00051 0.00545 0.00596 1.97041 D1 -3.13335 -0.00015 0.00175 -0.01236 -0.01066 3.13918 D2 -1.03500 -0.00059 0.00182 -0.01839 -0.01660 -1.05160 D3 0.88221 -0.00012 0.00180 -0.01524 -0.01347 0.86874 D4 -0.05604 0.00036 -0.00367 0.05122 0.04763 -0.00841 D5 2.04231 -0.00008 -0.00361 0.04519 0.04169 2.08400 D6 -2.32367 0.00040 -0.00363 0.04834 0.04482 -2.27885 D7 -0.01204 0.00012 -0.00263 0.02198 0.01934 0.00729 D8 3.09751 0.00018 -0.00358 0.00956 0.00598 3.10349 D9 -3.08460 -0.00044 0.00318 -0.04660 -0.04329 -3.12789 D10 0.02495 -0.00037 0.00223 -0.05902 -0.05664 -0.03170 D11 1.02195 0.00018 -0.00063 -0.00353 -0.00412 1.01783 D12 -0.98160 -0.00009 -0.00427 -0.00726 -0.01150 -0.99310 D13 -3.12304 -0.00018 -0.00014 -0.00673 -0.00685 -3.12989 D14 1.15660 -0.00045 -0.00378 -0.01046 -0.01423 1.14237 D15 -1.00228 -0.00023 -0.00098 -0.01162 -0.01263 -1.01490 D16 -3.00583 -0.00049 -0.00462 -0.01535 -0.02001 -3.02583 D17 -0.77364 -0.00021 0.00032 -0.00071 -0.00045 -0.77409 D18 2.37796 -0.00011 0.00053 0.00679 0.00726 2.38523 D19 -3.04474 -0.00001 -0.00001 -0.00456 -0.00457 -3.04931 D20 0.10687 0.00008 0.00020 0.00294 0.00314 0.11001 D21 1.15402 0.00033 0.00083 0.00190 0.00276 1.15678 D22 -1.97756 0.00042 0.00104 0.00940 0.01047 -1.96708 D23 3.11207 0.00003 0.00348 -0.00129 0.00216 3.11423 D24 0.00019 -0.00003 0.00437 0.01035 0.01475 0.01494 D25 1.10100 -0.00031 0.00301 -0.00833 -0.00529 1.09571 D26 -2.01088 -0.00037 0.00389 0.00332 0.00730 -2.00358 D27 -0.90424 0.00002 0.00220 -0.01316 -0.01097 -0.91521 D28 2.26706 -0.00004 0.00309 -0.00152 0.00161 2.26868 D29 -0.90312 -0.00036 -0.00158 -0.01334 -0.01487 -0.91798 D30 -3.04330 -0.00039 -0.00105 -0.01344 -0.01443 -3.05773 D31 1.12983 -0.00023 -0.00085 -0.00874 -0.00954 1.12029 D32 0.95068 0.00000 0.00004 -0.00186 -0.00186 0.94882 D33 -2.18556 0.00007 -0.00055 0.00185 0.00127 -2.18429 D34 -3.06342 0.00004 -0.00120 -0.01174 -0.01293 -3.07635 D35 0.08353 0.00010 -0.00179 -0.00803 -0.00980 0.07373 D36 -1.08982 0.00020 -0.00010 -0.00688 -0.00698 -1.09680 D37 2.05713 0.00026 -0.00069 -0.00317 -0.00385 2.05328 D38 -0.09292 0.00011 0.00085 0.01327 0.01414 -0.07878 D39 1.84689 -0.00056 0.00405 0.00903 0.01310 1.85999 D40 -0.12420 0.00026 -0.00085 0.00703 0.00616 -0.11804 D41 3.00710 0.00017 -0.00107 -0.00067 -0.00174 3.00536 D42 3.01181 0.00020 -0.00024 0.00318 0.00293 3.01474 D43 -0.14008 0.00011 -0.00045 -0.00452 -0.00497 -0.14505 D44 3.13293 -0.00007 0.00030 -0.00344 -0.00313 3.12979 D45 -0.01021 0.00001 0.00040 -0.00027 0.00013 -0.01009 D46 -0.00253 0.00000 -0.00038 0.00080 0.00042 -0.00211 D47 3.13751 0.00008 -0.00028 0.00397 0.00368 3.14120 D48 -0.01856 -0.00001 -0.00075 -0.00625 -0.00701 -0.02557 D49 3.13269 -0.00012 -0.00008 -0.00780 -0.00789 3.12480 D50 3.13425 0.00009 -0.00051 0.00217 0.00167 3.13592 D51 0.00232 -0.00002 0.00016 0.00063 0.00079 0.00311 Item Value Threshold Converged? Maximum Force 0.003438 0.000450 NO RMS Force 0.000584 0.000300 NO Maximum Displacement 0.047278 0.001800 NO RMS Displacement 0.009033 0.001200 NO Predicted change in Energy=-1.347438D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.330190 0.767532 -0.060669 2 6 0 0.136235 0.601132 0.156439 3 6 0 -0.723010 3.095263 0.020571 4 6 0 -1.779637 2.031478 -0.126501 5 1 0 -1.098533 4.136323 -0.062265 6 1 0 0.464736 -0.451827 0.206942 7 8 0 0.217019 2.985758 -1.074006 8 16 0 0.909983 1.455681 -1.336859 9 8 0 0.360837 0.809907 -2.520316 10 1 0 -2.801575 2.325890 -0.311504 11 1 0 -1.947945 -0.116469 -0.158434 12 6 0 0.075196 2.814932 1.294338 13 6 0 0.626485 1.436320 1.309440 14 6 0 0.226383 3.722740 2.257973 15 1 0 0.777691 3.540206 3.169907 16 1 0 -0.192023 4.718504 2.207981 17 6 0 1.482630 0.968658 2.221791 18 1 0 1.869364 -0.039101 2.219787 19 1 0 1.854952 1.560176 3.045784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491719 0.000000 3 C 2.406989 2.641487 0.000000 4 C 1.343092 2.407595 1.506562 0.000000 5 H 3.376747 3.751008 1.109813 2.213233 0.000000 6 H 2.186369 1.104167 3.745307 3.363807 4.854627 7 O 2.888119 2.684579 1.446979 2.407291 2.019430 8 S 2.668442 1.886499 2.682818 3.005090 3.583932 9 O 2.985169 2.694262 3.585203 3.435726 4.385980 10 H 2.157863 3.438676 2.241124 1.079472 2.498027 11 H 1.082884 2.226635 3.442053 2.154768 4.337856 12 C 2.828956 2.489869 1.529118 2.464343 2.228023 13 C 2.480534 1.505754 2.496881 2.864536 3.485295 14 C 4.065989 3.764175 2.510187 3.545448 2.703693 15 H 4.750526 4.258006 3.516873 4.436496 3.784509 16 H 4.695996 4.611869 2.775180 3.897491 2.512910 17 C 3.627951 2.492696 3.772621 4.157698 4.681178 18 H 4.011020 2.769664 4.623980 4.807034 5.608061 19 H 4.519232 3.496008 4.260786 4.847243 5.001958 6 7 8 9 10 6 H 0.000000 7 O 3.676844 0.000000 8 S 2.494024 1.700124 0.000000 9 O 3.006777 2.616643 1.455732 0.000000 10 H 4.318944 3.182569 3.947692 4.144623 0.000000 11 H 2.463126 3.892191 3.468154 3.430326 2.591762 12 C 3.464950 2.378728 3.076951 4.318946 3.330720 13 C 2.192433 2.872148 2.661511 3.889729 3.894918 14 C 4.657311 3.412523 4.304611 5.597742 4.209742 15 H 4.981308 4.316545 4.967261 6.325104 5.138670 16 H 5.582814 3.733787 4.942299 6.159511 4.345362 17 C 2.667115 4.066048 3.637184 4.875572 5.158883 18 H 2.488950 4.767503 3.975489 5.046290 5.815349 19 H 3.746983 4.657014 4.484579 5.811777 5.791454 11 12 13 14 15 11 H 0.000000 12 C 3.846655 0.000000 13 C 3.345668 1.484830 0.000000 14 C 5.030532 1.332504 2.507492 0.000000 15 H 5.646080 2.130090 2.812568 1.081149 0.000000 16 H 5.662168 2.128318 3.500010 1.081253 1.803894 17 C 4.314142 2.499954 1.335694 3.027282 2.829969 18 H 4.498196 3.495854 2.133154 4.105154 3.860818 19 H 5.247874 2.794550 2.130578 2.819498 2.257525 16 17 18 19 16 H 0.000000 17 C 4.106824 0.000000 18 H 5.185003 1.079419 0.000000 19 H 3.855783 1.080500 1.800045 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 0.552416 -0.137665 1.712527 2 6 0 0.331684 0.957845 0.724417 3 6 0 -0.402183 -1.454863 -0.061545 4 6 0 0.178464 -1.368357 1.325933 5 1 0 -0.683292 -2.479082 -0.383472 6 1 0 0.649733 1.953259 1.081041 7 8 0 0.604753 -1.061483 -1.023356 8 16 0 1.367962 0.435197 -0.762811 9 8 0 2.733049 0.269687 -0.285005 10 1 0 0.298761 -2.271990 1.904064 11 1 0 0.998113 0.103332 2.669560 12 6 0 -1.528060 -0.427247 -0.182403 13 6 0 -1.070752 0.939030 0.176589 14 6 0 -2.762445 -0.759640 -0.558402 15 1 0 -3.574014 -0.049956 -0.639576 16 1 0 -3.055315 -1.768998 -0.812429 17 6 0 -1.795543 2.050061 0.020493 18 1 0 -1.448242 3.035339 0.292071 19 1 0 -2.797037 2.054312 -0.385058 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6663077 0.9804532 0.8639465 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 351.2385104637 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: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 3\internal-diels-alder-p1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.003772 -0.000572 0.002108 Ang= -0.50 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) = -0.339983876407E-01 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 0.9990 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 -0.001029947 -0.000120842 0.003445666 2 6 0.001699718 0.000710732 -0.002230484 3 6 -0.000321137 0.002061374 -0.000200215 4 6 0.000129764 -0.000253670 -0.001512021 5 1 0.000586367 -0.000576722 -0.000375425 6 1 -0.000648111 -0.000270759 -0.000222807 7 8 -0.000346643 -0.001699200 0.000135807 8 16 0.000354433 0.000731127 0.000825614 9 8 -0.000251262 0.000039800 0.000039356 10 1 -0.000337525 0.000289499 0.000389487 11 1 0.000205349 -0.000734115 -0.001172907 12 6 -0.000190952 -0.000507473 -0.000147367 13 6 -0.000166955 0.000136257 0.000058264 14 6 -0.000163696 0.000265894 0.000266140 15 1 0.000165197 0.000067214 0.000188894 16 1 0.000042957 0.000154288 0.000057806 17 6 0.000080836 -0.000168431 0.000291348 18 1 0.000102067 -0.000161134 -0.000013011 19 1 0.000089542 0.000036162 0.000175855 ------------------------------------------------------------------- Cartesian Forces: Max 0.003445666 RMS 0.000805732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000840389 RMS 0.000318123 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 DE= -4.54D-05 DEPred=-1.35D-04 R= 3.37D-01 Trust test= 3.37D-01 RLast= 1.28D-01 DXMaxT set to 2.27D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00560 0.00631 0.00968 0.01221 0.01456 Eigenvalues --- 0.01699 0.02061 0.02670 0.02682 0.02685 Eigenvalues --- 0.02707 0.02870 0.04720 0.04959 0.07280 Eigenvalues --- 0.07963 0.08290 0.08881 0.10638 0.12322 Eigenvalues --- 0.13506 0.14699 0.15867 0.15993 0.16000 Eigenvalues --- 0.16002 0.16023 0.17452 0.19846 0.22648 Eigenvalues --- 0.24250 0.25033 0.26879 0.27577 0.27820 Eigenvalues --- 0.28720 0.29963 0.30485 0.31569 0.32115 Eigenvalues --- 0.35639 0.37208 0.37229 0.37231 0.37234 Eigenvalues --- 0.37281 0.38860 0.53843 0.56623 0.62324 Eigenvalues --- 0.78551 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 RFO step: Lambda=-3.17818015D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.58747 0.55426 -0.14173 Iteration 1 RMS(Cart)= 0.00534567 RMS(Int)= 0.00005866 Iteration 2 RMS(Cart)= 0.00004965 RMS(Int)= 0.00002026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81894 0.00048 0.00033 0.00143 0.00174 2.82068 R2 2.53808 0.00051 -0.00043 0.00153 0.00110 2.53917 R3 2.04635 0.00059 0.00025 0.00086 0.00111 2.04747 R4 2.08657 0.00006 -0.00166 0.00241 0.00075 2.08732 R5 3.56497 -0.00058 0.00437 -0.00650 -0.00213 3.56284 R6 2.84546 0.00041 -0.00024 0.00128 0.00103 2.84649 R7 2.84699 0.00058 0.00027 0.00066 0.00095 2.84794 R8 2.09724 -0.00071 -0.00151 -0.00043 -0.00194 2.09531 R9 2.73439 -0.00037 0.00161 -0.00104 0.00058 2.73497 R10 2.88961 0.00040 0.00065 0.00054 0.00119 2.89081 R11 2.03991 0.00033 0.00014 0.00051 0.00065 2.04056 R12 3.21277 -0.00084 -0.00672 -0.00013 -0.00684 3.20593 R13 2.75094 0.00005 -0.00252 0.00323 0.00071 2.75165 R14 2.80592 0.00036 -0.00027 0.00175 0.00148 2.80740 R15 2.51807 0.00071 0.00005 0.00065 0.00070 2.51877 R16 2.52409 0.00059 0.00028 0.00024 0.00051 2.52461 R17 2.04308 0.00023 0.00018 0.00033 0.00052 2.04359 R18 2.04327 0.00012 0.00000 0.00027 0.00027 2.04355 R19 2.03981 0.00019 0.00008 0.00035 0.00043 2.04023 R20 2.04185 0.00018 0.00003 0.00035 0.00038 2.04223 A1 2.02759 -0.00015 -0.00005 -0.00024 -0.00022 2.02737 A2 2.07473 -0.00039 -0.00184 -0.00064 -0.00236 2.07237 A3 2.18085 0.00053 0.00086 0.00085 0.00182 2.18267 A4 1.98832 -0.00047 0.00035 -0.00455 -0.00419 1.98413 A5 1.81055 0.00047 0.00033 0.00345 0.00378 1.81432 A6 1.94941 -0.00024 -0.00297 -0.00115 -0.00414 1.94528 A7 1.92427 0.00004 0.00172 -0.00085 0.00088 1.92514 A8 1.97910 0.00028 0.00085 0.00144 0.00227 1.98137 A9 1.79398 -0.00001 -0.00024 0.00261 0.00238 1.79637 A10 2.00177 0.00010 0.00132 0.00213 0.00344 2.00521 A11 1.90535 -0.00014 -0.00118 -0.00089 -0.00205 1.90330 A12 1.89439 -0.00007 -0.00059 -0.00047 -0.00104 1.89335 A13 1.80734 0.00006 -0.00214 0.00011 -0.00203 1.80531 A14 1.99410 0.00017 0.00279 -0.00076 0.00203 1.99613 A15 1.85161 -0.00015 -0.00063 -0.00031 -0.00096 1.85065 A16 2.00977 -0.00008 0.00121 -0.00123 -0.00005 2.00972 A17 2.19182 0.00024 0.00082 0.00005 0.00083 2.19265 A18 2.08073 -0.00016 -0.00187 0.00168 -0.00024 2.08050 A19 2.03740 0.00064 0.00166 0.00292 0.00460 2.04200 A20 1.68919 -0.00005 0.00071 -0.00167 -0.00096 1.68823 A21 1.86278 -0.00025 0.00273 -0.00118 0.00153 1.86431 A22 1.95107 -0.00028 -0.00098 -0.00061 -0.00161 1.94945 A23 1.95249 -0.00008 -0.00038 0.00131 0.00094 1.95344 A24 2.13736 0.00003 -0.00065 0.00030 -0.00035 2.13701 A25 2.19329 0.00006 0.00104 -0.00163 -0.00060 2.19269 A26 1.96743 -0.00002 0.00130 -0.00234 -0.00105 1.96638 A27 2.13829 -0.00012 -0.00111 0.00154 0.00043 2.13873 A28 2.17731 0.00014 -0.00014 0.00078 0.00064 2.17795 A29 2.15654 0.00005 0.00109 -0.00125 -0.00016 2.15639 A30 2.15325 0.00008 0.00100 -0.00084 0.00016 2.15341 A31 1.97339 -0.00013 -0.00209 0.00208 0.00000 1.97339 A32 2.15947 -0.00004 0.00086 -0.00143 -0.00057 2.15890 A33 2.15327 0.00010 0.00117 -0.00098 0.00019 2.15346 A34 1.97041 -0.00006 -0.00204 0.00243 0.00039 1.97080 D1 3.13918 0.00045 0.00583 -0.00089 0.00497 -3.13904 D2 -1.05160 0.00055 0.00834 -0.00211 0.00624 -1.04536 D3 0.86874 0.00068 0.00703 0.00219 0.00922 0.87796 D4 -0.00841 -0.00045 -0.02265 -0.00656 -0.02921 -0.03762 D5 2.08400 -0.00035 -0.02014 -0.00778 -0.02793 2.05606 D6 -2.27885 -0.00021 -0.02145 -0.00347 -0.02495 -2.30380 D7 0.00729 -0.00046 -0.01013 0.00298 -0.00714 0.00016 D8 3.10349 -0.00041 -0.00539 0.01622 0.01083 3.11432 D9 -3.12789 0.00050 0.02045 0.00904 0.02949 -3.09841 D10 -0.03170 0.00055 0.02519 0.02228 0.04745 0.01576 D11 1.01783 -0.00025 0.00118 -0.00387 -0.00268 1.01514 D12 -0.99310 0.00014 0.00126 -0.00223 -0.00099 -0.99409 D13 -3.12989 -0.00051 0.00271 -0.00767 -0.00496 -3.13485 D14 1.14237 -0.00011 0.00278 -0.00604 -0.00326 1.13911 D15 -1.01490 -0.00016 0.00441 -0.00491 -0.00050 -1.01540 D16 -3.02583 0.00023 0.00448 -0.00328 0.00120 -3.02463 D17 -0.77409 -0.00052 0.00044 -0.00686 -0.00640 -0.78050 D18 2.38523 -0.00043 -0.00257 -0.00530 -0.00785 2.37737 D19 -3.04931 0.00010 0.00188 -0.00070 0.00119 -3.04812 D20 0.11001 0.00020 -0.00113 0.00086 -0.00026 0.10975 D21 1.15678 -0.00008 -0.00046 -0.00203 -0.00250 1.15429 D22 -1.96708 0.00001 -0.00347 -0.00046 -0.00394 -1.97103 D23 3.11423 -0.00023 0.00195 -0.00317 -0.00122 3.11301 D24 0.01494 -0.00028 -0.00252 -0.01546 -0.01798 -0.00304 D25 1.09571 -0.00027 0.00464 -0.00399 0.00064 1.09636 D26 -2.00358 -0.00033 0.00017 -0.01629 -0.01612 -2.01970 D27 -0.91521 0.00003 0.00633 -0.00289 0.00343 -0.91178 D28 2.26868 -0.00003 0.00186 -0.01519 -0.01333 2.25535 D29 -0.91798 -0.00002 0.00485 -0.00473 0.00010 -0.91788 D30 -3.05773 -0.00010 0.00510 -0.00684 -0.00174 -3.05947 D31 1.12029 -0.00025 0.00324 -0.00589 -0.00264 1.11764 D32 0.94882 0.00017 0.00080 -0.00173 -0.00092 0.94790 D33 -2.18429 0.00002 -0.00097 0.00051 -0.00045 -2.18473 D34 -3.07635 0.00038 0.00435 0.00014 0.00450 -3.07185 D35 0.07373 0.00024 0.00258 0.00239 0.00497 0.07870 D36 -1.09680 0.00045 0.00279 -0.00030 0.00248 -1.09431 D37 2.05328 0.00030 0.00102 0.00195 0.00296 2.05624 D38 -0.07878 0.00021 -0.00514 0.00626 0.00112 -0.07766 D39 1.85999 -0.00018 -0.00209 0.00399 0.00191 1.86190 D40 -0.11804 0.00011 -0.00324 0.00649 0.00326 -0.11479 D41 3.00536 0.00001 -0.00016 0.00489 0.00474 3.01010 D42 3.01474 0.00026 -0.00140 0.00416 0.00277 3.01751 D43 -0.14505 0.00016 0.00168 0.00257 0.00425 -0.14080 D44 3.12979 0.00015 0.00154 -0.00064 0.00090 3.13069 D45 -0.01009 0.00003 0.00027 -0.00150 -0.00123 -0.01132 D46 -0.00211 -0.00002 -0.00048 0.00192 0.00144 -0.00068 D47 3.14120 -0.00014 -0.00175 0.00105 -0.00070 3.14050 D48 -0.02557 -0.00002 0.00228 0.00056 0.00284 -0.02273 D49 3.12480 -0.00004 0.00319 -0.00191 0.00129 3.12609 D50 3.13592 0.00009 -0.00111 0.00234 0.00123 3.13715 D51 0.00311 0.00007 -0.00020 -0.00012 -0.00032 0.00279 Item Value Threshold Converged? Maximum Force 0.000840 0.000450 NO RMS Force 0.000318 0.000300 NO Maximum Displacement 0.032093 0.001800 NO RMS Displacement 0.005344 0.001200 NO Predicted change in Energy=-6.852118D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.330090 0.766781 -0.054332 2 6 0 0.138555 0.602161 0.155316 3 6 0 -0.724199 3.095982 0.020041 4 6 0 -1.780444 2.030780 -0.124645 5 1 0 -1.096154 4.136883 -0.067049 6 1 0 0.464308 -0.452138 0.204262 7 8 0 0.215065 2.981744 -1.075116 8 16 0 0.909538 1.456412 -1.338159 9 8 0 0.359933 0.811722 -2.522458 10 1 0 -2.805230 2.324816 -0.295994 11 1 0 -1.941588 -0.119404 -0.175417 12 6 0 0.075619 2.815963 1.293624 13 6 0 0.627220 1.436649 1.310206 14 6 0 0.227587 3.724665 2.256808 15 1 0 0.780589 3.542854 3.168187 16 1 0 -0.190055 4.720875 2.206210 17 6 0 1.480273 0.967838 2.225259 18 1 0 1.867312 -0.040044 2.222568 19 1 0 1.850361 1.558564 3.051087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492638 0.000000 3 C 2.407865 2.642307 0.000000 4 C 1.343673 2.408710 1.507063 0.000000 5 H 3.378236 3.750762 1.108788 2.215229 0.000000 6 H 2.184605 1.104562 3.746417 3.363328 4.854665 7 O 2.887138 2.679968 1.447286 2.406197 2.017385 8 S 2.672028 1.885371 2.683653 3.006412 3.580984 9 O 2.991629 2.695069 3.585734 3.437561 4.382456 10 H 2.159147 3.440507 2.241710 1.079817 2.501388 11 H 1.083473 2.226440 3.443682 2.156812 4.340793 12 C 2.827039 2.490105 1.529750 2.464339 2.229196 13 C 2.478256 1.506299 2.498849 2.865071 3.486849 14 C 4.064087 3.764867 2.510830 3.545808 2.706017 15 H 4.748281 4.258788 3.517798 4.437115 3.787055 16 H 4.695167 4.612803 2.775774 3.898567 2.515902 17 C 3.624238 2.493711 3.775140 4.157423 4.683535 18 H 4.007321 2.770300 4.626199 4.806646 5.609920 19 H 4.515066 3.497210 4.263714 4.846752 5.005243 6 7 8 9 10 6 H 0.000000 7 O 3.672938 0.000000 8 S 2.493964 1.696503 0.000000 9 O 3.007198 2.612428 1.456109 0.000000 10 H 4.318751 3.187596 3.954711 4.155100 0.000000 11 H 2.458293 3.883005 3.458913 3.416518 2.595116 12 C 3.466738 2.378625 3.077350 4.319757 3.326770 13 C 2.194805 2.871750 2.663444 3.892466 3.892356 14 C 4.659899 3.413767 4.305092 5.598583 4.204088 15 H 4.984460 4.317439 4.967597 6.326095 5.132471 16 H 5.585342 3.735746 4.942507 6.159891 4.340652 17 C 2.670757 4.068051 3.641757 4.880610 5.153993 18 H 2.492348 4.768212 3.979383 5.051037 5.811056 19 H 3.750797 4.661028 4.490107 5.817521 5.784861 11 12 13 14 15 11 H 0.000000 12 C 3.852737 0.000000 13 C 3.350694 1.485613 0.000000 14 C 5.039633 1.332875 2.508142 0.000000 15 H 5.657037 2.130572 2.812777 1.081423 0.000000 16 H 5.671711 2.128869 3.500985 1.081397 1.804240 17 C 4.319083 2.501312 1.335966 3.028252 2.830085 18 H 4.501594 3.497125 2.133274 4.106447 3.861648 19 H 5.254025 2.796326 2.131104 2.820685 2.257329 16 17 18 19 16 H 0.000000 17 C 4.107998 0.000000 18 H 5.186461 1.079645 0.000000 19 H 3.857114 1.080701 1.800633 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 0.546028 -0.132919 1.714845 2 6 0 0.331397 0.959516 0.720618 3 6 0 -0.401036 -1.456307 -0.059845 4 6 0 0.177125 -1.365992 1.328972 5 1 0 -0.677616 -2.479773 -0.384548 6 1 0 0.650818 1.954394 1.078732 7 8 0 0.608482 -1.060640 -1.018468 8 16 0 1.369138 0.434137 -0.763193 9 8 0 2.734482 0.268607 -0.284977 10 1 0 0.285193 -2.266953 1.914289 11 1 0 1.013253 0.109078 2.661973 12 6 0 -1.527425 -0.428700 -0.183959 13 6 0 -1.072165 0.939322 0.174228 14 6 0 -2.761388 -0.762470 -0.561440 15 1 0 -3.573128 -0.052928 -0.645734 16 1 0 -3.053231 -1.772284 -0.815453 17 6 0 -1.799393 2.049383 0.020249 18 1 0 -1.452088 3.035269 0.290508 19 1 0 -2.801981 2.052282 -0.383142 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6664072 0.9797542 0.8634994 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 351.2097917889 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: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 3\internal-diels-alder-p1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000729 0.000427 -0.000254 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) = -0.340694562410E-01 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9990 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 -0.000386380 0.000434297 0.000242071 2 6 0.000809920 0.000440282 -0.001247777 3 6 0.000054764 0.000751448 0.000055204 4 6 0.000051863 -0.000585029 0.000265579 5 1 0.000263689 -0.000311638 -0.000214036 6 1 -0.000375775 0.000020634 -0.000097775 7 8 -0.000471672 -0.000308727 0.000108264 8 16 0.000420700 -0.000122084 0.000518530 9 8 -0.000164613 -0.000040654 0.000335168 10 1 -0.000007303 0.000153110 -0.000191529 11 1 0.000019151 -0.000322821 0.000127051 12 6 -0.000121976 -0.000400041 0.000147693 13 6 -0.000044906 0.000261039 -0.000113650 14 6 -0.000057260 -0.000009693 -0.000102097 15 1 0.000037942 0.000065420 0.000076616 16 1 0.000037267 0.000031145 0.000065749 17 6 -0.000101207 0.000036714 -0.000081705 18 1 0.000020750 -0.000050104 0.000031493 19 1 0.000015047 -0.000043299 0.000075151 ------------------------------------------------------------------- Cartesian Forces: Max 0.001247777 RMS 0.000313643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000741150 RMS 0.000158081 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 DE= -7.11D-05 DEPred=-6.85D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 8.36D-02 DXNew= 3.8102D+00 2.5076D-01 Trust test= 1.04D+00 RLast= 8.36D-02 DXMaxT set to 2.27D+00 ITU= 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00605 0.00779 0.00971 0.01272 0.01458 Eigenvalues --- 0.01760 0.02177 0.02663 0.02683 0.02692 Eigenvalues --- 0.02705 0.03159 0.04433 0.04967 0.07045 Eigenvalues --- 0.07414 0.08281 0.09102 0.10883 0.12368 Eigenvalues --- 0.13269 0.14935 0.15829 0.15989 0.16000 Eigenvalues --- 0.16001 0.16027 0.17935 0.20205 0.23231 Eigenvalues --- 0.24227 0.25052 0.26877 0.27561 0.27988 Eigenvalues --- 0.28649 0.29918 0.30128 0.31615 0.32126 Eigenvalues --- 0.35143 0.37190 0.37228 0.37231 0.37234 Eigenvalues --- 0.37283 0.37613 0.53843 0.57158 0.62770 Eigenvalues --- 0.79529 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 RFO step: Lambda=-6.81300395D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.07430 -0.06819 -0.01055 0.00445 Iteration 1 RMS(Cart)= 0.00300608 RMS(Int)= 0.00000835 Iteration 2 RMS(Cart)= 0.00001102 RMS(Int)= 0.00000437 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82068 0.00013 0.00013 0.00101 0.00113 2.82181 R2 2.53917 -0.00028 0.00008 -0.00021 -0.00013 2.53905 R3 2.04747 0.00024 0.00008 0.00058 0.00067 2.04813 R4 2.08732 -0.00013 0.00008 0.00040 0.00047 2.08779 R5 3.56284 -0.00074 -0.00020 -0.00480 -0.00500 3.55784 R6 2.84649 0.00000 0.00008 -0.00004 0.00004 2.84653 R7 2.84794 0.00022 0.00007 0.00048 0.00055 2.84848 R8 2.09531 -0.00036 -0.00013 -0.00099 -0.00112 2.09418 R9 2.73497 -0.00026 0.00003 -0.00085 -0.00082 2.73415 R10 2.89081 -0.00001 0.00008 0.00072 0.00079 2.89160 R11 2.04056 0.00008 0.00005 0.00027 0.00032 2.04088 R12 3.20593 -0.00001 -0.00044 -0.00001 -0.00045 3.20547 R13 2.75165 -0.00019 0.00009 0.00078 0.00087 2.75252 R14 2.80740 -0.00020 0.00011 0.00006 0.00017 2.80757 R15 2.51877 0.00009 0.00005 0.00027 0.00033 2.51910 R16 2.52461 0.00000 0.00004 -0.00005 -0.00002 2.52459 R17 2.04359 0.00007 0.00004 0.00022 0.00026 2.04385 R18 2.04355 0.00001 0.00002 0.00007 0.00009 2.04364 R19 2.04023 0.00005 0.00003 0.00018 0.00021 2.04045 R20 2.04223 0.00004 0.00003 0.00015 0.00018 2.04241 A1 2.02737 -0.00006 -0.00002 -0.00008 -0.00011 2.02726 A2 2.07237 -0.00019 -0.00015 -0.00136 -0.00153 2.07084 A3 2.18267 0.00025 0.00013 0.00147 0.00159 2.18426 A4 1.98413 -0.00021 -0.00032 -0.00362 -0.00395 1.98019 A5 1.81432 0.00033 0.00027 0.00407 0.00434 1.81866 A6 1.94528 -0.00017 -0.00027 -0.00255 -0.00283 1.94245 A7 1.92514 -0.00004 0.00004 0.00095 0.00100 1.92614 A8 1.98137 0.00013 0.00016 0.00083 0.00098 1.98235 A9 1.79637 0.00000 0.00019 0.00125 0.00144 1.79781 A10 2.00521 0.00003 0.00025 0.00122 0.00146 2.00667 A11 1.90330 -0.00005 -0.00013 -0.00113 -0.00126 1.90204 A12 1.89335 -0.00007 -0.00008 -0.00100 -0.00108 1.89227 A13 1.80531 -0.00004 -0.00013 -0.00184 -0.00197 1.80334 A14 1.99613 0.00012 0.00012 0.00137 0.00149 1.99763 A15 1.85065 0.00001 -0.00007 0.00125 0.00118 1.85183 A16 2.00972 0.00002 -0.00002 -0.00063 -0.00065 2.00907 A17 2.19265 0.00013 0.00005 0.00077 0.00081 2.19347 A18 2.08050 -0.00015 0.00000 -0.00029 -0.00029 2.08020 A19 2.04200 0.00014 0.00034 0.00133 0.00166 2.04366 A20 1.68823 -0.00008 -0.00009 -0.00078 -0.00087 1.68735 A21 1.86431 -0.00049 0.00005 -0.00015 -0.00010 1.86420 A22 1.94945 -0.00005 -0.00014 -0.00190 -0.00204 1.94741 A23 1.95344 -0.00012 0.00007 0.00026 0.00033 1.95377 A24 2.13701 0.00003 -0.00002 0.00017 0.00015 2.13716 A25 2.19269 0.00009 -0.00005 -0.00041 -0.00046 2.19223 A26 1.96638 0.00011 -0.00009 -0.00090 -0.00100 1.96538 A27 2.13873 -0.00014 0.00004 0.00022 0.00026 2.13899 A28 2.17795 0.00003 0.00005 0.00074 0.00079 2.17874 A29 2.15639 0.00005 -0.00002 -0.00014 -0.00017 2.15622 A30 2.15341 0.00006 0.00000 -0.00003 -0.00003 2.15338 A31 1.97339 -0.00011 0.00002 0.00017 0.00019 1.97358 A32 2.15890 -0.00001 -0.00005 -0.00047 -0.00053 2.15838 A33 2.15346 0.00007 0.00000 -0.00002 -0.00002 2.15345 A34 1.97080 -0.00006 0.00005 0.00048 0.00053 1.97133 D1 -3.13904 0.00004 0.00026 0.00240 0.00267 -3.13637 D2 -1.04536 0.00010 0.00032 0.00424 0.00456 -1.04080 D3 0.87796 0.00020 0.00056 0.00672 0.00727 0.88523 D4 -0.03762 -0.00005 -0.00179 0.00322 0.00145 -0.03617 D5 2.05606 0.00001 -0.00173 0.00506 0.00334 2.05940 D6 -2.30380 0.00011 -0.00149 0.00754 0.00605 -2.29775 D7 0.00016 -0.00012 -0.00034 -0.00530 -0.00565 -0.00549 D8 3.11432 -0.00025 0.00093 -0.01174 -0.01081 3.10352 D9 -3.09841 -0.00001 0.00185 -0.00610 -0.00425 -3.10266 D10 0.01576 -0.00014 0.00312 -0.01254 -0.00941 0.00635 D11 1.01514 -0.00018 -0.00021 -0.00347 -0.00367 1.01147 D12 -0.99409 0.00004 -0.00003 -0.00107 -0.00110 -0.99519 D13 -3.13485 -0.00026 -0.00041 -0.00486 -0.00526 -3.14011 D14 1.13911 -0.00003 -0.00023 -0.00246 -0.00269 1.13642 D15 -1.01540 -0.00012 -0.00009 -0.00269 -0.00278 -1.01818 D16 -3.02463 0.00010 0.00009 -0.00030 -0.00021 -3.02484 D17 -0.78050 -0.00020 -0.00049 -0.00324 -0.00372 -0.78422 D18 2.37737 -0.00022 -0.00055 -0.00715 -0.00770 2.36967 D19 -3.04812 0.00013 0.00006 0.00339 0.00346 -3.04466 D20 0.10975 0.00011 -0.00001 -0.00052 -0.00052 0.10923 D21 1.15429 0.00011 -0.00019 0.00104 0.00085 1.15514 D22 -1.97103 0.00009 -0.00026 -0.00287 -0.00312 -1.97415 D23 3.11301 -0.00020 -0.00017 -0.00015 -0.00032 3.11269 D24 -0.00304 -0.00009 -0.00136 0.00582 0.00446 0.00142 D25 1.09636 -0.00014 -0.00006 0.00219 0.00213 1.09848 D26 -2.01970 -0.00002 -0.00125 0.00816 0.00691 -2.01279 D27 -0.91178 -0.00008 0.00013 0.00184 0.00197 -0.90981 D28 2.25535 0.00003 -0.00106 0.00782 0.00676 2.26211 D29 -0.91788 -0.00008 -0.00004 -0.00299 -0.00304 -0.92092 D30 -3.05947 -0.00007 -0.00019 -0.00281 -0.00301 -3.06248 D31 1.11764 -0.00019 -0.00023 -0.00406 -0.00429 1.11335 D32 0.94790 0.00007 -0.00008 0.00144 0.00136 0.94926 D33 -2.18473 0.00002 -0.00001 -0.00079 -0.00080 -2.18554 D34 -3.07185 0.00013 0.00029 0.00335 0.00363 -3.06822 D35 0.07870 0.00008 0.00036 0.00112 0.00147 0.08017 D36 -1.09431 0.00016 0.00014 0.00259 0.00274 -1.09157 D37 2.05624 0.00011 0.00021 0.00036 0.00058 2.05682 D38 -0.07766 0.00024 0.00015 0.00351 0.00366 -0.07401 D39 1.86190 -0.00036 0.00012 0.00244 0.00256 1.86446 D40 -0.11479 0.00005 0.00030 0.00017 0.00047 -0.11431 D41 3.01010 0.00007 0.00037 0.00418 0.00455 3.01465 D42 3.01751 0.00010 0.00023 0.00249 0.00272 3.02023 D43 -0.14080 0.00012 0.00030 0.00650 0.00680 -0.13400 D44 3.13069 0.00004 0.00004 0.00211 0.00215 3.13285 D45 -0.01132 0.00002 -0.00010 0.00074 0.00063 -0.01069 D46 -0.00068 -0.00001 0.00012 -0.00044 -0.00032 -0.00099 D47 3.14050 -0.00004 -0.00002 -0.00182 -0.00184 3.13866 D48 -0.02273 0.00000 0.00019 0.00159 0.00178 -0.02095 D49 3.12609 0.00005 0.00005 0.00383 0.00389 3.12997 D50 3.13715 -0.00003 0.00011 -0.00278 -0.00267 3.13448 D51 0.00279 0.00003 -0.00002 -0.00054 -0.00057 0.00222 Item Value Threshold Converged? Maximum Force 0.000741 0.000450 NO RMS Force 0.000158 0.000300 YES Maximum Displacement 0.016905 0.001800 NO RMS Displacement 0.003009 0.001200 NO Predicted change in Energy=-1.231860D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.329273 0.767056 -0.050637 2 6 0 0.141137 0.604584 0.152490 3 6 0 -0.725252 3.096547 0.019948 4 6 0 -1.781068 2.030331 -0.123389 5 1 0 -1.095972 4.137091 -0.069099 6 1 0 0.464493 -0.450757 0.200506 7 8 0 0.211672 2.981400 -1.076542 8 16 0 0.910539 1.458211 -1.338818 9 8 0 0.360670 0.813342 -2.523462 10 1 0 -2.805292 2.323756 -0.300125 11 1 0 -1.939159 -0.121369 -0.166471 12 6 0 0.075317 2.816102 1.293470 13 6 0 0.628935 1.437485 1.308921 14 6 0 0.228387 3.724756 2.256763 15 1 0 0.783536 3.543000 3.167008 16 1 0 -0.189217 4.721062 2.206711 17 6 0 1.478845 0.966717 2.225879 18 1 0 1.864842 -0.041685 2.222466 19 1 0 1.845459 1.555474 3.054780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493239 0.000000 3 C 2.407561 2.641605 0.000000 4 C 1.343606 2.409095 1.507352 0.000000 5 H 3.378151 3.749419 1.108194 2.216019 0.000000 6 H 2.182598 1.104811 3.745859 3.362031 4.853461 7 O 2.886228 2.676705 1.446851 2.405005 2.015067 8 S 2.674670 1.882727 2.684437 3.008212 3.579758 9 O 2.995482 2.693045 3.586250 3.439252 4.380982 10 H 2.159674 3.441200 2.241923 1.079985 2.502664 11 H 1.083825 2.226292 3.444315 2.157930 4.342225 12 C 2.824550 2.489373 1.530169 2.463958 2.230140 13 C 2.476379 1.506321 2.499552 2.865501 3.487422 14 C 4.061821 3.764445 2.511457 3.545999 2.708059 15 H 4.745847 4.258437 3.518487 4.437575 3.789180 16 H 4.693560 4.612412 2.776385 3.899152 2.518440 17 C 3.620486 2.493901 3.776288 4.156606 4.684856 18 H 4.002927 2.770130 4.626896 4.805096 5.610691 19 H 4.510448 3.497455 4.265403 4.845405 5.007533 6 7 8 9 10 6 H 0.000000 7 O 3.670758 0.000000 8 S 2.492515 1.696262 0.000000 9 O 3.004783 2.610795 1.456569 0.000000 10 H 4.317412 3.183927 3.954169 4.153058 0.000000 11 H 2.453713 3.883487 3.462694 3.423200 2.597438 12 C 3.466755 2.379679 3.077402 4.319889 3.328641 13 C 2.195697 2.871970 2.662753 3.892130 3.894666 14 C 4.660348 3.415228 4.304737 5.598605 4.207575 15 H 4.985180 4.318581 4.966381 6.325448 5.136852 16 H 5.585687 3.737230 4.942311 6.160128 4.344553 17 C 2.672130 4.070708 3.643021 4.881606 5.155200 18 H 2.493319 4.770269 3.980342 5.051478 5.811104 19 H 3.752188 4.665870 4.493021 5.819978 5.785769 11 12 13 14 15 11 H 0.000000 12 C 3.849451 0.000000 13 C 3.346926 1.485704 0.000000 14 C 5.036169 1.333048 2.508077 0.000000 15 H 5.652676 2.130751 2.812398 1.081560 0.000000 16 H 5.669517 2.129052 3.501039 1.081446 1.804508 17 C 4.311615 2.501900 1.335957 3.028428 2.829561 18 H 4.492637 3.497482 2.133067 4.106731 3.861521 19 H 5.245149 2.797284 2.131168 2.820910 2.256221 16 17 18 19 16 H 0.000000 17 C 4.108273 0.000000 18 H 5.186826 1.079759 0.000000 19 H 3.857470 1.080795 1.801122 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 0.540878 -0.130479 1.716053 2 6 0 0.331832 0.959426 0.716969 3 6 0 -0.400319 -1.457212 -0.058849 4 6 0 0.175572 -1.364833 1.331088 5 1 0 -0.674189 -2.480371 -0.384785 6 1 0 0.651784 1.953610 1.077298 7 8 0 0.611602 -1.062448 -1.014650 8 16 0 1.369536 0.434144 -0.763542 9 8 0 2.734910 0.269327 -0.283769 10 1 0 0.288746 -2.266115 1.915254 11 1 0 1.002923 0.116021 2.664963 12 6 0 -1.526938 -0.429443 -0.184694 13 6 0 -1.072015 0.939377 0.171244 14 6 0 -2.760517 -0.763197 -0.564044 15 1 0 -3.571615 -0.053075 -0.651323 16 1 0 -3.052155 -1.773145 -0.817969 17 6 0 -1.800553 2.048986 0.020310 18 1 0 -1.453085 3.034680 0.291517 19 1 0 -2.804722 2.051315 -0.379387 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6662182 0.9797703 0.8634221 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 351.2137596739 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: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 3\internal-diels-alder-p1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000408 0.000428 -0.000169 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340827578922E-01 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 0.9990 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 -0.000334885 0.000359855 -0.000223928 2 6 0.000330625 -0.000117383 -0.000472042 3 6 0.000100509 0.000197840 0.000142450 4 6 0.000015307 -0.000531252 0.000081135 5 1 0.000060258 -0.000087868 -0.000020803 6 1 -0.000126573 0.000089644 -0.000052279 7 8 -0.000113739 0.000068941 -0.000023266 8 16 0.000129319 -0.000234260 -0.000041479 9 8 0.000022223 0.000059034 0.000515797 10 1 0.000028590 0.000076395 0.000122578 11 1 0.000046718 -0.000061877 0.000059984 12 6 0.000152245 -0.000021395 0.000077926 13 6 -0.000189729 0.000282993 0.000042981 14 6 -0.000023323 -0.000122838 -0.000302324 15 1 -0.000050114 0.000068511 0.000037037 16 1 0.000009354 -0.000022377 0.000090748 17 6 -0.000196221 0.000035758 -0.000056111 18 1 0.000076725 0.000029372 0.000028420 19 1 0.000062711 -0.000069094 -0.000006823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000531252 RMS 0.000175671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000454029 RMS 0.000107323 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 Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 DE= -1.33D-05 DEPred=-1.23D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.10D-02 DXNew= 3.8102D+00 9.2876D-02 Trust test= 1.08D+00 RLast= 3.10D-02 DXMaxT set to 2.27D+00 ITU= 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00578 0.00876 0.00977 0.01280 0.01407 Eigenvalues --- 0.01775 0.02278 0.02656 0.02683 0.02694 Eigenvalues --- 0.02793 0.03099 0.04463 0.04984 0.06426 Eigenvalues --- 0.07466 0.08287 0.09104 0.10539 0.12586 Eigenvalues --- 0.12973 0.14890 0.15762 0.15988 0.15999 Eigenvalues --- 0.16001 0.16010 0.17799 0.20469 0.21771 Eigenvalues --- 0.24226 0.25061 0.26641 0.27549 0.28191 Eigenvalues --- 0.28570 0.29906 0.30030 0.31505 0.31895 Eigenvalues --- 0.34191 0.37106 0.37229 0.37231 0.37245 Eigenvalues --- 0.37252 0.37292 0.53988 0.58744 0.63517 Eigenvalues --- 0.81225 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.62923607D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.06023 0.13031 -0.08760 -0.18159 0.07864 Iteration 1 RMS(Cart)= 0.00268200 RMS(Int)= 0.00000817 Iteration 2 RMS(Cart)= 0.00000526 RMS(Int)= 0.00000702 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000702 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82181 0.00014 0.00038 0.00038 0.00076 2.82257 R2 2.53905 -0.00033 0.00021 -0.00090 -0.00069 2.53836 R3 2.04813 0.00002 0.00024 -0.00007 0.00017 2.04830 R4 2.08779 -0.00012 0.00050 -0.00049 0.00001 2.08780 R5 3.55784 -0.00038 -0.00135 -0.00138 -0.00273 3.55511 R6 2.84653 0.00009 0.00035 -0.00005 0.00030 2.84683 R7 2.84848 0.00019 0.00014 0.00053 0.00067 2.84915 R8 2.09418 -0.00010 -0.00020 -0.00025 -0.00045 2.09373 R9 2.73415 0.00000 -0.00009 -0.00045 -0.00055 2.73360 R10 2.89160 -0.00017 0.00007 -0.00045 -0.00039 2.89122 R11 2.04088 -0.00003 0.00011 -0.00012 0.00000 2.04087 R12 3.20547 0.00011 -0.00031 0.00147 0.00116 3.20663 R13 2.75252 -0.00045 0.00076 -0.00079 -0.00004 2.75248 R14 2.80757 -0.00021 0.00035 -0.00093 -0.00058 2.80699 R15 2.51910 -0.00019 0.00015 -0.00053 -0.00038 2.51872 R16 2.52459 -0.00006 0.00006 -0.00033 -0.00027 2.52432 R17 2.04385 -0.00001 0.00009 -0.00007 0.00002 2.04388 R18 2.04364 -0.00003 0.00006 -0.00012 -0.00006 2.04358 R19 2.04045 0.00000 0.00009 -0.00004 0.00005 2.04050 R20 2.04241 -0.00002 0.00008 -0.00011 -0.00002 2.04238 A1 2.02726 -0.00004 -0.00004 -0.00022 -0.00029 2.02698 A2 2.07084 -0.00006 -0.00015 -0.00056 -0.00075 2.07009 A3 2.18426 0.00011 0.00036 0.00077 0.00109 2.18535 A4 1.98019 -0.00005 -0.00120 -0.00064 -0.00185 1.97834 A5 1.81866 0.00015 0.00077 0.00137 0.00214 1.82080 A6 1.94245 -0.00009 -0.00028 -0.00097 -0.00126 1.94119 A7 1.92614 -0.00004 -0.00011 0.00027 0.00015 1.92630 A8 1.98235 0.00009 0.00038 0.00021 0.00059 1.98294 A9 1.79781 -0.00005 0.00069 -0.00003 0.00066 1.79847 A10 2.00667 0.00001 0.00060 -0.00025 0.00035 2.00702 A11 1.90204 0.00001 -0.00008 0.00045 0.00037 1.90241 A12 1.89227 -0.00002 -0.00024 -0.00054 -0.00078 1.89149 A13 1.80334 0.00000 -0.00020 -0.00048 -0.00068 1.80266 A14 1.99763 -0.00001 -0.00002 0.00022 0.00020 1.99783 A15 1.85183 0.00002 -0.00011 0.00074 0.00063 1.85246 A16 2.00907 0.00006 -0.00029 0.00011 -0.00017 2.00890 A17 2.19347 0.00006 0.00006 0.00071 0.00076 2.19422 A18 2.08020 -0.00011 0.00030 -0.00083 -0.00054 2.07967 A19 2.04366 -0.00007 0.00094 -0.00053 0.00040 2.04407 A20 1.68735 0.00002 -0.00058 0.00004 -0.00054 1.68681 A21 1.86420 -0.00040 -0.00089 -0.00155 -0.00243 1.86178 A22 1.94741 0.00003 -0.00085 0.00106 0.00022 1.94764 A23 1.95377 -0.00004 0.00021 -0.00021 0.00000 1.95376 A24 2.13716 -0.00008 0.00007 -0.00027 -0.00020 2.13697 A25 2.19223 0.00012 -0.00029 0.00048 0.00019 2.19242 A26 1.96538 0.00008 -0.00047 0.00048 0.00000 1.96539 A27 2.13899 -0.00008 0.00031 -0.00056 -0.00025 2.13874 A28 2.17874 0.00000 0.00017 0.00008 0.00025 2.17899 A29 2.15622 0.00006 -0.00024 0.00044 0.00019 2.15642 A30 2.15338 0.00005 -0.00014 0.00032 0.00018 2.15356 A31 1.97358 -0.00011 0.00039 -0.00076 -0.00037 1.97321 A32 2.15838 0.00004 -0.00032 0.00030 -0.00002 2.15835 A33 2.15345 0.00007 -0.00017 0.00043 0.00027 2.15371 A34 1.97133 -0.00011 0.00049 -0.00072 -0.00023 1.97110 D1 -3.13637 -0.00005 -0.00079 -0.00154 -0.00232 -3.13869 D2 -1.04080 -0.00003 -0.00107 -0.00067 -0.00175 -1.04255 D3 0.88523 -0.00005 -0.00001 -0.00041 -0.00043 0.88481 D4 -0.03617 0.00000 0.00109 -0.00193 -0.00083 -0.03700 D5 2.05940 0.00003 0.00081 -0.00107 -0.00026 2.05914 D6 -2.29775 0.00001 0.00187 -0.00081 0.00106 -2.29669 D7 -0.00549 0.00004 0.00148 0.00188 0.00336 -0.00213 D8 3.10352 0.00003 0.00365 0.00161 0.00525 3.10877 D9 -3.10266 -0.00002 -0.00053 0.00234 0.00181 -3.10085 D10 0.00635 -0.00003 0.00163 0.00207 0.00371 0.01006 D11 1.01147 -0.00010 -0.00087 -0.00207 -0.00293 1.00854 D12 -0.99519 -0.00003 0.00050 -0.00281 -0.00231 -0.99750 D13 -3.14011 -0.00008 -0.00190 -0.00188 -0.00377 3.13931 D14 1.13642 -0.00001 -0.00053 -0.00262 -0.00315 1.13327 D15 -1.01818 -0.00003 -0.00112 -0.00151 -0.00263 -1.02081 D16 -3.02484 0.00004 0.00025 -0.00225 -0.00200 -3.02685 D17 -0.78422 -0.00006 -0.00163 -0.00217 -0.00381 -0.78803 D18 2.36967 -0.00005 -0.00145 -0.00214 -0.00359 2.36608 D19 -3.04466 0.00001 -0.00003 -0.00060 -0.00062 -3.04529 D20 0.10923 0.00003 0.00015 -0.00057 -0.00041 0.10882 D21 1.15514 0.00005 -0.00052 -0.00101 -0.00152 1.15361 D22 -1.97415 0.00006 -0.00033 -0.00098 -0.00131 -1.97546 D23 3.11269 -0.00006 -0.00161 -0.00143 -0.00304 3.10965 D24 0.00142 -0.00006 -0.00362 -0.00121 -0.00483 -0.00341 D25 1.09848 -0.00007 -0.00166 -0.00098 -0.00264 1.09584 D26 -2.01279 -0.00007 -0.00367 -0.00076 -0.00443 -2.01722 D27 -0.90981 -0.00009 -0.00136 -0.00180 -0.00316 -0.91297 D28 2.26211 -0.00009 -0.00337 -0.00158 -0.00495 2.25716 D29 -0.92092 -0.00006 -0.00098 -0.00226 -0.00325 -0.92416 D30 -3.06248 -0.00007 -0.00152 -0.00193 -0.00346 -3.06594 D31 1.11335 -0.00007 -0.00136 -0.00228 -0.00364 1.10971 D32 0.94926 -0.00002 -0.00030 -0.00077 -0.00108 0.94818 D33 -2.18554 0.00002 0.00025 -0.00008 0.00016 -2.18538 D34 -3.06822 -0.00004 0.00029 -0.00140 -0.00112 -3.06933 D35 0.08017 0.00000 0.00084 -0.00071 0.00012 0.08030 D36 -1.09157 -0.00003 -0.00003 -0.00142 -0.00145 -1.09303 D37 2.05682 0.00001 0.00052 -0.00073 -0.00021 2.05660 D38 -0.07401 0.00016 0.00150 0.00323 0.00474 -0.06927 D39 1.86446 -0.00027 0.00003 0.00182 0.00185 1.86631 D40 -0.11431 0.00005 0.00167 0.00231 0.00398 -0.11033 D41 3.01465 0.00004 0.00148 0.00228 0.00376 3.01841 D42 3.02023 0.00001 0.00110 0.00159 0.00269 3.02292 D43 -0.13400 0.00000 0.00091 0.00156 0.00247 -0.13153 D44 3.13285 -0.00005 -0.00016 -0.00135 -0.00151 3.13134 D45 -0.01069 0.00001 -0.00036 0.00070 0.00033 -0.01035 D46 -0.00099 -0.00001 0.00047 -0.00056 -0.00009 -0.00109 D47 3.13866 0.00006 0.00026 0.00149 0.00175 3.14041 D48 -0.02095 0.00004 0.00027 0.00086 0.00112 -0.01983 D49 3.12997 -0.00003 -0.00030 -0.00022 -0.00051 3.12946 D50 3.13448 0.00005 0.00048 0.00089 0.00137 3.13584 D51 0.00222 -0.00002 -0.00009 -0.00019 -0.00027 0.00195 Item Value Threshold Converged? Maximum Force 0.000454 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.016112 0.001800 NO RMS Displacement 0.002683 0.001200 NO Predicted change in Energy=-4.512444D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.328623 0.767019 -0.051539 2 6 0 0.142537 0.605960 0.150240 3 6 0 -0.725786 3.096663 0.019876 4 6 0 -1.781656 2.029657 -0.120869 5 1 0 -1.096637 4.136893 -0.069287 6 1 0 0.465070 -0.449667 0.197555 7 8 0 0.209114 2.981813 -1.077989 8 16 0 0.912794 1.459878 -1.338638 9 8 0 0.364591 0.811500 -2.522114 10 1 0 -2.806861 2.323209 -0.291599 11 1 0 -1.937001 -0.122517 -0.167625 12 6 0 0.076154 2.816715 1.292399 13 6 0 0.628413 1.437891 1.308382 14 6 0 0.230047 3.725699 2.254974 15 1 0 0.785036 3.544214 3.165386 16 1 0 -0.187979 4.721810 2.205226 17 6 0 1.475871 0.965711 2.226675 18 1 0 1.861794 -0.042744 2.222685 19 1 0 1.841721 1.553397 3.056658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493641 0.000000 3 C 2.407437 2.640943 0.000000 4 C 1.343243 2.408927 1.507705 0.000000 5 H 3.377897 3.748497 1.107953 2.216384 0.000000 6 H 2.181675 1.104814 3.745152 3.360985 4.852491 7 O 2.885056 2.675380 1.446560 2.405379 2.014119 8 S 2.675935 1.881284 2.685064 3.011258 3.579871 9 O 2.995446 2.689430 3.587842 3.443293 4.382898 10 H 2.159756 3.441382 2.241901 1.079984 2.502746 11 H 1.083916 2.226251 3.444607 2.158279 4.342632 12 C 2.825035 2.489251 1.529965 2.463382 2.229910 13 C 2.475772 1.506479 2.499125 2.863806 3.486887 14 C 4.062418 3.764350 2.510969 3.545157 2.707648 15 H 4.746469 4.258784 3.518113 4.436357 3.788809 16 H 4.694084 4.612204 2.775985 3.898488 2.518173 17 C 3.618691 2.493749 3.776005 4.153846 4.684618 18 H 4.000821 2.769781 4.626425 4.802272 5.610242 19 H 4.508920 3.497446 4.265655 4.842765 5.007987 6 7 8 9 10 6 H 0.000000 7 O 3.669820 0.000000 8 S 2.491326 1.696877 0.000000 9 O 2.999539 2.611500 1.456550 0.000000 10 H 4.316670 3.185635 3.959478 4.161559 0.000000 11 H 2.451597 3.882195 3.463607 3.422475 2.598769 12 C 3.466871 2.379848 3.076252 4.319097 3.326315 13 C 2.196245 2.873025 2.662343 3.890331 3.891637 14 C 4.660675 3.415033 4.302806 5.597431 4.204143 15 H 4.986129 4.319052 4.964575 6.323935 5.132574 16 H 5.585820 3.736946 4.940736 6.159838 4.341193 17 C 2.672516 4.073101 3.643174 4.879521 5.150369 18 H 2.493506 4.772184 3.980137 5.048214 5.806521 19 H 3.752586 4.669164 4.493359 5.818507 5.780376 11 12 13 14 15 11 H 0.000000 12 C 3.850137 0.000000 13 C 3.345867 1.485396 0.000000 14 C 5.037246 1.332848 2.507747 0.000000 15 H 5.653615 2.130692 2.812399 1.081573 0.000000 16 H 5.670714 2.128944 3.500707 1.081414 1.804272 17 C 4.308667 2.501659 1.335815 3.028270 2.829684 18 H 4.488963 3.497206 2.132946 4.106678 3.861911 19 H 5.242464 2.797465 2.131180 2.821186 2.256492 16 17 18 19 16 H 0.000000 17 C 4.108180 0.000000 18 H 5.186796 1.079784 0.000000 19 H 3.857909 1.080784 1.800995 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 0.540406 -0.130339 1.716303 2 6 0 0.333988 0.958524 0.714938 3 6 0 -0.401970 -1.457265 -0.057662 4 6 0 0.171010 -1.363843 1.333791 5 1 0 -0.676605 -2.480102 -0.383146 6 1 0 0.655675 1.951985 1.075724 7 8 0 0.612307 -1.065875 -1.011911 8 16 0 1.369616 0.432410 -0.764896 9 8 0 2.734585 0.270096 -0.283179 10 1 0 0.277164 -2.264231 1.920646 11 1 0 1.002687 0.117667 2.664809 12 6 0 -1.526622 -0.427982 -0.186229 13 6 0 -1.070669 0.939872 0.170816 14 6 0 -2.759842 -0.760340 -0.567269 15 1 0 -3.570294 -0.049555 -0.655319 16 1 0 -3.052693 -1.770080 -0.820490 17 6 0 -1.798408 2.050130 0.022070 18 1 0 -1.449396 3.035362 0.293072 19 1 0 -2.802894 2.054079 -0.376786 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6655704 0.9799686 0.8637138 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 351.2277574204 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: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 3\internal-diels-alder-p1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000244 0.000200 0.000443 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340873358567E-01 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 0.9990 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 -0.000116808 0.000047107 -0.000176485 2 6 0.000132183 -0.000278804 -0.000143383 3 6 0.000018788 0.000025278 0.000049381 4 6 -0.000064064 -0.000095985 0.000029991 5 1 -0.000042679 0.000017976 -0.000003656 6 1 -0.000008011 0.000062431 -0.000004934 7 8 0.000060111 0.000009754 -0.000134337 8 16 -0.000165234 -0.000088349 -0.000080268 9 8 0.000082699 0.000116889 0.000271786 10 1 0.000044082 0.000038457 0.000000520 11 1 0.000029413 0.000023920 0.000078340 12 6 0.000037053 -0.000067582 0.000043911 13 6 -0.000074124 0.000133910 -0.000087307 14 6 -0.000061928 0.000029408 -0.000002971 15 1 -0.000000091 0.000070590 0.000017333 16 1 0.000043347 0.000023000 0.000050855 17 6 0.000021678 -0.000014022 0.000016108 18 1 0.000034098 0.000009398 0.000058300 19 1 0.000029488 -0.000063377 0.000016816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278804 RMS 0.000085828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000303990 RMS 0.000052102 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 10 11 12 13 14 15 16 17 18 DE= -4.58D-06 DEPred=-4.51D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.98D-02 DXNew= 3.8102D+00 5.9468D-02 Trust test= 1.01D+00 RLast= 1.98D-02 DXMaxT set to 2.27D+00 ITU= 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00567 0.00959 0.00992 0.01274 0.01393 Eigenvalues --- 0.01764 0.02238 0.02654 0.02684 0.02699 Eigenvalues --- 0.02853 0.03088 0.04505 0.04988 0.06708 Eigenvalues --- 0.07485 0.08321 0.09108 0.10414 0.12243 Eigenvalues --- 0.12955 0.14339 0.15809 0.15993 0.15997 Eigenvalues --- 0.16000 0.16019 0.17712 0.20225 0.21496 Eigenvalues --- 0.24170 0.25068 0.26511 0.27618 0.27904 Eigenvalues --- 0.28901 0.29816 0.30157 0.31493 0.32029 Eigenvalues --- 0.34084 0.37181 0.37227 0.37230 0.37237 Eigenvalues --- 0.37300 0.37412 0.53941 0.59558 0.62938 Eigenvalues --- 0.78624 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-5.09979071D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.12205 -0.08860 -0.09821 0.04369 0.02107 Iteration 1 RMS(Cart)= 0.00077750 RMS(Int)= 0.00000214 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82257 0.00009 0.00004 0.00042 0.00046 2.82304 R2 2.53836 -0.00001 -0.00020 0.00011 -0.00009 2.53827 R3 2.04830 -0.00004 -0.00001 -0.00011 -0.00011 2.04819 R4 2.08780 -0.00006 -0.00013 -0.00005 -0.00018 2.08762 R5 3.55511 -0.00012 -0.00006 -0.00051 -0.00058 3.55454 R6 2.84683 0.00011 -0.00003 0.00055 0.00052 2.84736 R7 2.84915 0.00006 0.00005 0.00021 0.00026 2.84941 R8 2.09373 0.00003 -0.00007 0.00010 0.00004 2.09376 R9 2.73360 0.00009 -0.00001 0.00009 0.00008 2.73368 R10 2.89122 0.00006 -0.00007 0.00024 0.00017 2.89139 R11 2.04087 -0.00003 -0.00002 -0.00007 -0.00009 2.04078 R12 3.20663 -0.00002 0.00012 0.00021 0.00032 3.20696 R13 2.75248 -0.00030 -0.00016 -0.00025 -0.00041 2.75207 R14 2.80699 0.00005 -0.00018 0.00033 0.00015 2.80714 R15 2.51872 0.00013 -0.00008 0.00028 0.00020 2.51892 R16 2.52432 0.00014 -0.00005 0.00029 0.00024 2.52456 R17 2.04388 0.00000 -0.00001 0.00003 0.00002 2.04389 R18 2.04358 0.00000 -0.00002 0.00003 0.00001 2.04358 R19 2.04050 0.00000 -0.00001 0.00003 0.00002 2.04051 R20 2.04238 -0.00001 -0.00002 -0.00001 -0.00003 2.04236 A1 2.02698 -0.00001 -0.00003 0.00002 0.00000 2.02697 A2 2.07009 -0.00002 -0.00009 -0.00016 -0.00024 2.06985 A3 2.18535 0.00002 0.00014 0.00017 0.00031 2.18566 A4 1.97834 0.00002 -0.00008 0.00007 -0.00001 1.97833 A5 1.82080 -0.00002 0.00016 0.00000 0.00016 1.82096 A6 1.94119 -0.00002 -0.00014 -0.00032 -0.00046 1.94073 A7 1.92630 0.00002 0.00010 0.00017 0.00027 1.92656 A8 1.98294 0.00002 0.00002 0.00017 0.00019 1.98313 A9 1.79847 -0.00003 -0.00002 -0.00012 -0.00014 1.79832 A10 2.00702 -0.00002 -0.00003 -0.00024 -0.00027 2.00675 A11 1.90241 -0.00002 0.00009 -0.00014 -0.00005 1.90236 A12 1.89149 0.00002 -0.00011 0.00005 -0.00006 1.89143 A13 1.80266 0.00001 -0.00017 0.00013 -0.00003 1.80263 A14 1.99783 0.00000 0.00012 0.00007 0.00019 1.99802 A15 1.85246 0.00002 0.00012 0.00015 0.00027 1.85273 A16 2.00890 0.00003 0.00003 0.00014 0.00018 2.00907 A17 2.19422 0.00004 0.00012 0.00023 0.00035 2.19457 A18 2.07967 -0.00006 -0.00017 -0.00035 -0.00052 2.07915 A19 2.04407 -0.00007 -0.00004 -0.00029 -0.00034 2.04373 A20 1.68681 0.00010 -0.00002 0.00047 0.00045 1.68726 A21 1.86178 -0.00009 -0.00034 -0.00018 -0.00052 1.86125 A22 1.94764 -0.00002 -0.00010 -0.00018 -0.00028 1.94736 A23 1.95376 -0.00004 -0.00008 -0.00006 -0.00014 1.95362 A24 2.13697 -0.00006 -0.00003 -0.00023 -0.00026 2.13670 A25 2.19242 0.00009 0.00012 0.00029 0.00041 2.19283 A26 1.96539 0.00003 0.00012 0.00016 0.00028 1.96566 A27 2.13874 -0.00004 -0.00012 -0.00019 -0.00031 2.13843 A28 2.17899 0.00001 0.00000 0.00003 0.00003 2.17902 A29 2.15642 0.00005 0.00010 0.00028 0.00038 2.15679 A30 2.15356 0.00004 0.00007 0.00024 0.00032 2.15388 A31 1.97321 -0.00009 -0.00017 -0.00052 -0.00069 1.97251 A32 2.15835 0.00004 0.00007 0.00025 0.00031 2.15867 A33 2.15371 0.00005 0.00009 0.00027 0.00037 2.15408 A34 1.97110 -0.00009 -0.00016 -0.00052 -0.00068 1.97041 D1 -3.13869 -0.00001 -0.00029 0.00006 -0.00023 -3.13892 D2 -1.04255 0.00002 -0.00011 0.00030 0.00019 -1.04236 D3 0.88481 -0.00004 -0.00012 0.00004 -0.00009 0.88472 D4 -0.03700 0.00002 0.00084 0.00085 0.00168 -0.03531 D5 2.05914 0.00005 0.00101 0.00110 0.00211 2.06125 D6 -2.29669 0.00000 0.00100 0.00083 0.00183 -2.29486 D7 -0.00213 0.00001 0.00028 -0.00004 0.00023 -0.00190 D8 3.10877 0.00000 -0.00055 0.00087 0.00032 3.10909 D9 -3.10085 -0.00003 -0.00092 -0.00089 -0.00181 -3.10266 D10 0.01006 -0.00003 -0.00174 0.00003 -0.00172 0.00833 D11 1.00854 -0.00002 -0.00022 -0.00048 -0.00070 1.00784 D12 -0.99750 -0.00002 -0.00001 -0.00042 -0.00043 -0.99793 D13 3.13931 0.00000 -0.00017 -0.00030 -0.00047 3.13884 D14 1.13327 0.00001 0.00004 -0.00024 -0.00021 1.13306 D15 -1.02081 0.00001 -0.00012 -0.00008 -0.00020 -1.02100 D16 -3.02685 0.00002 0.00009 -0.00002 0.00007 -3.02678 D17 -0.78803 0.00003 -0.00016 -0.00030 -0.00047 -0.78850 D18 2.36608 0.00002 -0.00034 -0.00051 -0.00085 2.36523 D19 -3.04529 0.00000 0.00006 -0.00027 -0.00022 -3.04551 D20 0.10882 -0.00001 -0.00012 -0.00048 -0.00060 0.10822 D21 1.15361 -0.00002 -0.00005 -0.00049 -0.00055 1.15307 D22 -1.97546 -0.00003 -0.00023 -0.00069 -0.00092 -1.97639 D23 3.10965 -0.00002 -0.00035 0.00006 -0.00029 3.10936 D24 -0.00341 -0.00001 0.00041 -0.00080 -0.00039 -0.00380 D25 1.09584 0.00000 -0.00018 0.00013 -0.00005 1.09579 D26 -2.01722 0.00001 0.00058 -0.00073 -0.00015 -2.01737 D27 -0.91297 -0.00002 -0.00031 0.00000 -0.00031 -0.91328 D28 2.25716 -0.00002 0.00045 -0.00086 -0.00041 2.25675 D29 -0.92416 -0.00002 -0.00019 -0.00042 -0.00061 -0.92477 D30 -3.06594 0.00001 -0.00011 -0.00014 -0.00025 -3.06618 D31 1.10971 0.00000 -0.00022 -0.00035 -0.00057 1.10915 D32 0.94818 0.00000 0.00001 -0.00035 -0.00033 0.94785 D33 -2.18538 0.00000 -0.00001 -0.00061 -0.00061 -2.18599 D34 -3.06933 -0.00002 -0.00003 -0.00057 -0.00060 -3.06994 D35 0.08030 -0.00002 -0.00005 -0.00083 -0.00088 0.07941 D36 -1.09303 0.00000 -0.00010 -0.00028 -0.00038 -1.09341 D37 2.05660 0.00000 -0.00012 -0.00054 -0.00066 2.05594 D38 -0.06927 0.00003 0.00033 0.00053 0.00086 -0.06841 D39 1.86631 -0.00003 -0.00009 0.00050 0.00041 1.86673 D40 -0.11033 0.00000 0.00016 0.00047 0.00064 -0.10969 D41 3.01841 0.00000 0.00034 0.00068 0.00102 3.01943 D42 3.02292 0.00000 0.00018 0.00074 0.00092 3.02384 D43 -0.13153 0.00000 0.00036 0.00095 0.00131 -0.13022 D44 3.13134 0.00001 -0.00010 0.00075 0.00064 3.13198 D45 -0.01035 -0.00002 0.00014 -0.00066 -0.00052 -0.01087 D46 -0.00109 0.00001 -0.00012 0.00045 0.00033 -0.00076 D47 3.14041 -0.00002 0.00012 -0.00096 -0.00084 3.13958 D48 -0.01983 0.00000 0.00016 0.00009 0.00025 -0.01957 D49 3.12946 0.00001 0.00015 0.00026 0.00041 3.12987 D50 3.13584 -0.00001 -0.00004 -0.00014 -0.00017 3.13567 D51 0.00195 0.00000 -0.00005 0.00003 -0.00002 0.00193 Item Value Threshold Converged? Maximum Force 0.000304 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.002598 0.001800 NO RMS Displacement 0.000778 0.001200 YES Predicted change in Energy=-6.147077D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.328453 0.766708 -0.052016 2 6 0 0.143005 0.605805 0.149518 3 6 0 -0.726041 3.096668 0.019934 4 6 0 -1.781701 2.029251 -0.120765 5 1 0 -1.097514 4.136707 -0.069110 6 1 0 0.465667 -0.449694 0.196585 7 8 0 0.208529 2.982360 -1.078324 8 16 0 0.913047 1.460558 -1.338607 9 8 0 0.365063 0.812046 -2.521843 10 1 0 -2.806883 2.323038 -0.290922 11 1 0 -1.936698 -0.123047 -0.166541 12 6 0 0.076164 2.816761 1.292410 13 6 0 0.628365 1.437825 1.308173 14 6 0 0.230301 3.726196 2.254668 15 1 0 0.785797 3.545588 3.164956 16 1 0 -0.187090 4.722563 2.204664 17 6 0 1.475205 0.965097 2.226938 18 1 0 1.861116 -0.043373 2.223109 19 1 0 1.840721 1.552045 3.057571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493886 0.000000 3 C 2.407652 2.641294 0.000000 4 C 1.343195 2.409097 1.507844 0.000000 5 H 3.377945 3.748861 1.107972 2.216337 0.000000 6 H 2.181812 1.104718 3.745405 3.361033 4.852752 7 O 2.885262 2.675800 1.446603 2.405484 2.014145 8 S 2.676017 1.880980 2.684977 3.011348 3.579910 9 O 2.995012 2.688497 3.587567 3.443161 4.382739 10 H 2.159860 3.441616 2.241660 1.079936 2.502107 11 H 1.083855 2.226271 3.444855 2.158357 4.342721 12 C 2.825447 2.489779 1.530058 2.463514 2.230138 13 C 2.475812 1.506756 2.499147 2.863575 3.487052 14 C 4.063136 3.765119 2.510962 3.545484 2.707685 15 H 4.747750 4.260091 3.518287 4.437035 3.788860 16 H 4.695114 4.613056 2.776156 3.899273 2.518361 17 C 3.618492 2.493896 3.776234 4.153501 4.685064 18 H 4.000722 2.770039 4.626794 4.802044 5.610778 19 H 4.508875 3.497768 4.266306 4.842674 5.008976 6 7 8 9 10 6 H 0.000000 7 O 3.670219 0.000000 8 S 2.491189 1.697048 0.000000 9 O 2.998659 2.611228 1.456331 0.000000 10 H 4.316861 3.185501 3.959721 4.161892 0.000000 11 H 2.451513 3.882898 3.464475 3.423441 2.599235 12 C 3.467315 2.380194 3.076022 4.318666 3.326059 13 C 2.196549 2.873538 2.662143 3.889723 3.891225 14 C 4.661454 3.415055 4.302428 5.596918 4.203971 15 H 4.987583 4.319247 4.964436 6.323682 5.132745 16 H 5.586655 3.736687 4.940217 6.159292 4.341541 17 C 2.672664 4.074135 3.643434 4.879217 5.149748 18 H 2.493827 4.773423 3.980762 5.048216 5.806072 19 H 3.752729 4.670705 4.493922 5.818507 5.779884 11 12 13 14 15 11 H 0.000000 12 C 3.850016 0.000000 13 C 3.345243 1.485476 0.000000 14 C 5.037341 1.332955 2.508176 0.000000 15 H 5.654178 2.131008 2.813378 1.081582 0.000000 16 H 5.671302 2.129223 3.501166 1.081417 1.803868 17 C 4.307421 2.501862 1.335941 3.028898 2.830918 18 H 4.487779 3.497516 2.133244 4.107336 3.863163 19 H 5.241157 2.798028 2.131490 2.822240 2.258011 16 17 18 19 16 H 0.000000 17 C 4.108804 0.000000 18 H 5.187450 1.079794 0.000000 19 H 3.858971 1.080769 1.800584 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 0.540769 -0.128908 1.716482 2 6 0 0.334584 0.959321 0.714015 3 6 0 -0.401987 -1.457350 -0.056438 4 6 0 0.170944 -1.362581 1.335095 5 1 0 -0.676574 -2.480617 -0.380673 6 1 0 0.656389 1.952942 1.073962 7 8 0 0.612566 -1.067251 -1.010988 8 16 0 1.369383 0.431725 -0.765484 9 8 0 2.734119 0.270045 -0.283555 10 1 0 0.276440 -2.262606 1.922536 11 1 0 1.001567 0.120355 2.665310 12 6 0 -1.526634 -0.428052 -0.186018 13 6 0 -1.070500 0.940031 0.170251 14 6 0 -2.759689 -0.760941 -0.567503 15 1 0 -3.570376 -0.050595 -0.657014 16 1 0 -3.052379 -1.770708 -0.820817 17 6 0 -1.798457 2.050316 0.021639 18 1 0 -1.449640 3.035774 0.292109 19 1 0 -2.803222 2.054490 -0.376470 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651671 0.9800059 0.8637514 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 351.2200399150 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: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 3\internal-diels-alder-p1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000361 -0.000012 -0.000001 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340879994050E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 0.9990 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 0.000012787 0.000029100 -0.000019128 2 6 0.000017391 -0.000037115 0.000012753 3 6 0.000015480 -0.000043346 0.000007009 4 6 0.000002378 -0.000022268 0.000018660 5 1 -0.000022210 0.000009441 0.000014971 6 1 0.000006204 0.000044481 0.000003988 7 8 0.000040945 -0.000032911 -0.000021832 8 16 -0.000099785 0.000003657 0.000011717 9 8 0.000028533 0.000031032 0.000047150 10 1 0.000010615 0.000009151 -0.000004907 11 1 0.000017096 0.000019957 0.000003061 12 6 0.000048924 -0.000017737 0.000049336 13 6 -0.000015700 0.000023380 0.000014513 14 6 0.000014853 -0.000058588 -0.000100953 15 1 -0.000018579 0.000013207 0.000004960 16 1 -0.000002258 -0.000003550 0.000020771 17 6 -0.000072290 0.000043065 -0.000073977 18 1 0.000008537 0.000009150 0.000015175 19 1 0.000007079 -0.000020108 -0.000003266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100953 RMS 0.000032909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089973 RMS 0.000021318 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 10 11 12 13 14 15 16 17 18 19 DE= -6.64D-07 DEPred=-6.15D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 5.98D-03 DXMaxT set to 2.27D+00 ITU= 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00539 0.00957 0.00992 0.01319 0.01389 Eigenvalues --- 0.01792 0.02244 0.02651 0.02684 0.02730 Eigenvalues --- 0.02853 0.03139 0.04569 0.04986 0.06786 Eigenvalues --- 0.07452 0.08288 0.09145 0.10544 0.11352 Eigenvalues --- 0.12895 0.14016 0.15795 0.15988 0.15998 Eigenvalues --- 0.16001 0.16018 0.17816 0.20380 0.21736 Eigenvalues --- 0.24311 0.25050 0.25368 0.27575 0.28136 Eigenvalues --- 0.28950 0.29877 0.30138 0.31703 0.32006 Eigenvalues --- 0.34792 0.37165 0.37227 0.37231 0.37242 Eigenvalues --- 0.37321 0.37412 0.53974 0.62924 0.65569 Eigenvalues --- 0.76225 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-7.99154005D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98929 0.04160 -0.05166 0.01051 0.01025 Iteration 1 RMS(Cart)= 0.00027140 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82304 -0.00003 -0.00002 -0.00001 -0.00004 2.82300 R2 2.53827 -0.00003 -0.00003 -0.00002 -0.00005 2.53822 R3 2.04819 -0.00003 -0.00002 -0.00005 -0.00007 2.04812 R4 2.08762 -0.00004 -0.00002 -0.00015 -0.00016 2.08745 R5 3.55454 -0.00005 0.00005 -0.00014 -0.00010 3.55444 R6 2.84736 -0.00005 -0.00001 -0.00008 -0.00008 2.84727 R7 2.84941 -0.00003 0.00000 -0.00001 -0.00002 2.84940 R8 2.09376 0.00002 0.00003 0.00000 0.00003 2.09379 R9 2.73368 0.00000 -0.00001 0.00000 0.00000 2.73368 R10 2.89139 -0.00003 -0.00004 -0.00001 -0.00005 2.89134 R11 2.04078 -0.00001 -0.00001 0.00000 -0.00001 2.04077 R12 3.20696 -0.00006 0.00011 -0.00021 -0.00010 3.20686 R13 2.75207 -0.00006 -0.00002 -0.00013 -0.00015 2.75191 R14 2.80714 -0.00008 -0.00004 -0.00020 -0.00024 2.80691 R15 2.51892 -0.00009 -0.00003 -0.00008 -0.00011 2.51881 R16 2.52456 -0.00009 -0.00002 -0.00010 -0.00011 2.52445 R17 2.04389 -0.00001 -0.00001 0.00000 -0.00001 2.04388 R18 2.04358 0.00000 -0.00001 0.00000 0.00000 2.04358 R19 2.04051 -0.00001 -0.00001 0.00000 -0.00001 2.04051 R20 2.04236 -0.00001 -0.00001 -0.00002 -0.00003 2.04233 A1 2.02697 0.00001 0.00000 0.00002 0.00001 2.02699 A2 2.06985 -0.00001 0.00004 -0.00010 -0.00007 2.06979 A3 2.18566 0.00000 -0.00002 0.00008 0.00006 2.18572 A4 1.97833 0.00001 0.00007 0.00010 0.00016 1.97850 A5 1.82096 -0.00001 -0.00006 -0.00004 -0.00011 1.82085 A6 1.94073 0.00000 0.00007 -0.00015 -0.00008 1.94064 A7 1.92656 0.00000 -0.00003 0.00008 0.00005 1.92661 A8 1.98313 0.00000 -0.00003 0.00000 -0.00003 1.98310 A9 1.79832 -0.00001 -0.00003 0.00002 -0.00002 1.79831 A10 2.00675 -0.00001 -0.00005 -0.00009 -0.00014 2.00661 A11 1.90236 0.00001 0.00006 -0.00004 0.00001 1.90238 A12 1.89143 0.00000 0.00001 0.00006 0.00007 1.89149 A13 1.80263 0.00001 0.00004 0.00010 0.00014 1.80277 A14 1.99802 0.00000 -0.00005 0.00004 -0.00001 1.99801 A15 1.85273 -0.00001 0.00000 -0.00007 -0.00006 1.85267 A16 2.00907 -0.00001 0.00001 0.00002 0.00003 2.00910 A17 2.19457 0.00002 -0.00001 0.00012 0.00011 2.19468 A18 2.07915 -0.00001 0.00000 -0.00015 -0.00015 2.07900 A19 2.04373 -0.00002 -0.00007 -0.00008 -0.00015 2.04358 A20 1.68726 0.00002 0.00001 0.00017 0.00017 1.68743 A21 1.86125 0.00001 -0.00008 0.00015 0.00007 1.86132 A22 1.94736 0.00000 0.00007 -0.00016 -0.00009 1.94727 A23 1.95362 0.00000 -0.00002 0.00002 0.00001 1.95363 A24 2.13670 -0.00002 0.00000 -0.00010 -0.00010 2.13660 A25 2.19283 0.00001 0.00002 0.00008 0.00009 2.19292 A26 1.96566 0.00001 0.00003 0.00012 0.00014 1.96581 A27 2.13843 -0.00001 -0.00001 -0.00008 -0.00009 2.13834 A28 2.17902 -0.00001 -0.00002 -0.00004 -0.00005 2.17897 A29 2.15679 0.00001 0.00001 0.00012 0.00013 2.15692 A30 2.15388 0.00001 0.00000 0.00011 0.00011 2.15399 A31 1.97251 -0.00002 -0.00001 -0.00023 -0.00024 1.97228 A32 2.15867 0.00001 0.00001 0.00011 0.00012 2.15879 A33 2.15408 0.00001 0.00000 0.00012 0.00013 2.15421 A34 1.97041 -0.00003 -0.00001 -0.00023 -0.00025 1.97017 D1 -3.13892 -0.00001 -0.00018 0.00001 -0.00016 -3.13908 D2 -1.04236 0.00000 -0.00021 0.00014 -0.00008 -1.04244 D3 0.88472 -0.00001 -0.00026 0.00007 -0.00019 0.88454 D4 -0.03531 0.00000 0.00023 -0.00017 0.00005 -0.03526 D5 2.06125 0.00001 0.00019 -0.00005 0.00013 2.06138 D6 -2.29486 -0.00001 0.00014 -0.00012 0.00003 -2.29483 D7 -0.00190 0.00001 0.00029 -0.00006 0.00023 -0.00167 D8 3.10909 0.00001 0.00027 -0.00031 -0.00003 3.10906 D9 -3.10266 0.00000 -0.00014 0.00014 0.00000 -3.10266 D10 0.00833 0.00000 -0.00016 -0.00010 -0.00026 0.00808 D11 1.00784 0.00000 0.00002 -0.00009 -0.00007 1.00777 D12 -0.99793 -0.00001 -0.00003 -0.00002 -0.00006 -0.99799 D13 3.13884 0.00001 0.00005 0.00004 0.00009 3.13893 D14 1.13306 0.00000 -0.00001 0.00011 0.00010 1.13317 D15 -1.02100 0.00001 -0.00002 0.00009 0.00007 -1.02093 D16 -3.02678 0.00000 -0.00007 0.00015 0.00008 -3.02669 D17 -0.78850 0.00001 0.00003 -0.00029 -0.00026 -0.78876 D18 2.36523 0.00001 0.00014 -0.00032 -0.00018 2.36505 D19 -3.04551 -0.00001 -0.00010 -0.00028 -0.00039 -3.04589 D20 0.10822 -0.00001 0.00001 -0.00032 -0.00031 0.10792 D21 1.15307 -0.00001 -0.00003 -0.00039 -0.00042 1.15265 D22 -1.97639 -0.00001 0.00007 -0.00042 -0.00034 -1.97673 D23 3.10936 0.00001 -0.00007 0.00012 0.00005 3.10941 D24 -0.00380 0.00001 -0.00005 0.00034 0.00028 -0.00351 D25 1.09579 0.00000 -0.00013 0.00008 -0.00005 1.09574 D26 -2.01737 0.00000 -0.00011 0.00030 0.00018 -2.01719 D27 -0.91328 0.00000 -0.00017 0.00015 -0.00002 -0.91330 D28 2.25675 0.00000 -0.00015 0.00037 0.00022 2.25697 D29 -0.92477 0.00000 -0.00003 -0.00007 -0.00010 -0.92487 D30 -3.06618 0.00000 -0.00002 0.00000 -0.00003 -3.06621 D31 1.10915 0.00000 0.00001 -0.00006 -0.00005 1.10909 D32 0.94785 0.00000 -0.00005 -0.00034 -0.00039 0.94746 D33 -2.18599 0.00000 0.00003 -0.00036 -0.00033 -2.18632 D34 -3.06994 -0.00001 -0.00015 -0.00038 -0.00053 -3.07046 D35 0.07941 -0.00001 -0.00007 -0.00040 -0.00047 0.07895 D36 -1.09341 -0.00001 -0.00012 -0.00028 -0.00040 -1.09381 D37 2.05594 -0.00001 -0.00004 -0.00030 -0.00034 2.05560 D38 -0.06841 -0.00001 0.00005 0.00008 0.00013 -0.06828 D39 1.86673 0.00001 -0.00002 0.00028 0.00026 1.86699 D40 -0.10969 0.00000 0.00007 0.00041 0.00048 -0.10921 D41 3.01943 0.00000 -0.00004 0.00044 0.00040 3.01983 D42 3.02384 0.00000 -0.00001 0.00043 0.00042 3.02426 D43 -0.13022 0.00000 -0.00012 0.00046 0.00034 -0.12988 D44 3.13198 -0.00001 -0.00011 -0.00025 -0.00036 3.13162 D45 -0.01087 0.00001 0.00002 0.00021 0.00023 -0.01065 D46 -0.00076 -0.00001 -0.00001 -0.00028 -0.00029 -0.00105 D47 3.13958 0.00001 0.00011 0.00019 0.00029 3.13987 D48 -0.01957 0.00000 -0.00003 0.00003 0.00000 -0.01958 D49 3.12987 0.00000 -0.00011 0.00009 -0.00003 3.12984 D50 3.13567 0.00000 0.00009 -0.00001 0.00008 3.13575 D51 0.00193 0.00000 0.00001 0.00005 0.00006 0.00198 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.000794 0.001800 YES RMS Displacement 0.000271 0.001200 YES Predicted change in Energy=-8.742366D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4939 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3432 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0839 -DE/DX = 0.0 ! ! R4 R(2,6) 1.1047 -DE/DX = 0.0 ! ! R5 R(2,8) 1.881 -DE/DX = -0.0001 ! ! R6 R(2,13) 1.5068 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5078 -DE/DX = 0.0 ! ! R8 R(3,5) 1.108 -DE/DX = 0.0 ! ! R9 R(3,7) 1.4466 -DE/DX = 0.0 ! ! R10 R(3,12) 1.5301 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0799 -DE/DX = 0.0 ! ! R12 R(7,8) 1.697 -DE/DX = -0.0001 ! ! R13 R(8,9) 1.4563 -DE/DX = -0.0001 ! ! R14 R(12,13) 1.4855 -DE/DX = -0.0001 ! ! R15 R(12,14) 1.333 -DE/DX = -0.0001 ! ! R16 R(13,17) 1.3359 -DE/DX = -0.0001 ! ! R17 R(14,15) 1.0816 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0814 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0798 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0808 -DE/DX = 0.0 ! ! A1 A(2,1,4) 116.1371 -DE/DX = 0.0 ! ! A2 A(2,1,11) 118.5938 -DE/DX = 0.0 ! ! A3 A(4,1,11) 125.2293 -DE/DX = 0.0 ! ! A4 A(1,2,6) 113.3501 -DE/DX = 0.0 ! ! A5 A(1,2,8) 104.3333 -DE/DX = 0.0 ! ! A6 A(1,2,13) 111.1954 -DE/DX = 0.0 ! ! A7 A(6,2,8) 110.3839 -DE/DX = 0.0 ! ! A8 A(6,2,13) 113.6247 -DE/DX = 0.0 ! ! A9 A(8,2,13) 103.0364 -DE/DX = 0.0 ! ! A10 A(4,3,5) 114.9784 -DE/DX = 0.0 ! ! A11 A(4,3,7) 108.9973 -DE/DX = 0.0 ! ! A12 A(4,3,12) 108.3708 -DE/DX = 0.0 ! ! A13 A(5,3,7) 103.283 -DE/DX = 0.0 ! ! A14 A(5,3,12) 114.4779 -DE/DX = 0.0 ! ! A15 A(7,3,12) 106.1536 -DE/DX = 0.0 ! ! A16 A(1,4,3) 115.1115 -DE/DX = 0.0 ! ! A17 A(1,4,10) 125.7396 -DE/DX = 0.0 ! ! A18 A(3,4,10) 119.1264 -DE/DX = 0.0 ! ! A19 A(3,7,8) 117.0972 -DE/DX = 0.0 ! ! A20 A(2,8,7) 96.6729 -DE/DX = 0.0 ! ! A21 A(2,8,9) 106.6419 -DE/DX = 0.0 ! ! A22 A(7,8,9) 111.5754 -DE/DX = 0.0 ! ! A23 A(3,12,13) 111.9342 -DE/DX = 0.0 ! ! A24 A(3,12,14) 122.4241 -DE/DX = 0.0 ! ! A25 A(13,12,14) 125.64 -DE/DX = 0.0 ! ! A26 A(2,13,12) 112.6243 -DE/DX = 0.0 ! ! A27 A(2,13,17) 122.5231 -DE/DX = 0.0 ! ! A28 A(12,13,17) 124.8487 -DE/DX = 0.0 ! ! A29 A(12,14,15) 123.5751 -DE/DX = 0.0 ! ! A30 A(12,14,16) 123.4081 -DE/DX = 0.0 ! ! A31 A(15,14,16) 113.0167 -DE/DX = 0.0 ! ! A32 A(13,17,18) 123.6825 -DE/DX = 0.0 ! ! A33 A(13,17,19) 123.4198 -DE/DX = 0.0 ! ! A34 A(18,17,19) 112.8964 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) -179.8468 -DE/DX = 0.0 ! ! D2 D(4,1,2,8) -59.7226 -DE/DX = 0.0 ! ! D3 D(4,1,2,13) 50.6909 -DE/DX = 0.0 ! ! D4 D(11,1,2,6) -2.0233 -DE/DX = 0.0 ! ! D5 D(11,1,2,8) 118.1008 -DE/DX = 0.0 ! ! D6 D(11,1,2,13) -131.4856 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.1089 -DE/DX = 0.0 ! ! D8 D(2,1,4,10) 178.1379 -DE/DX = 0.0 ! ! D9 D(11,1,4,3) -177.7693 -DE/DX = 0.0 ! ! D10 D(11,1,4,10) 0.4775 -DE/DX = 0.0 ! ! D11 D(1,2,8,7) 57.7451 -DE/DX = 0.0 ! ! D12 D(1,2,8,9) -57.1772 -DE/DX = 0.0 ! ! D13 D(6,2,8,7) 179.842 -DE/DX = 0.0 ! ! D14 D(6,2,8,9) 64.9198 -DE/DX = 0.0 ! ! D15 D(13,2,8,7) -58.4992 -DE/DX = 0.0 ! ! D16 D(13,2,8,9) -173.4215 -DE/DX = 0.0 ! ! D17 D(1,2,13,12) -45.1777 -DE/DX = 0.0 ! ! D18 D(1,2,13,17) 135.5177 -DE/DX = 0.0 ! ! D19 D(6,2,13,12) -174.4946 -DE/DX = 0.0 ! ! D20 D(6,2,13,17) 6.2008 -DE/DX = 0.0 ! ! D21 D(8,2,13,12) 66.066 -DE/DX = 0.0 ! ! D22 D(8,2,13,17) -113.2387 -DE/DX = 0.0 ! ! D23 D(5,3,4,1) 178.1533 -DE/DX = 0.0 ! ! D24 D(5,3,4,10) -0.2177 -DE/DX = 0.0 ! ! D25 D(7,3,4,1) 62.7841 -DE/DX = 0.0 ! ! D26 D(7,3,4,10) -115.5869 -DE/DX = 0.0 ! ! D27 D(12,3,4,1) -52.3268 -DE/DX = 0.0 ! ! D28 D(12,3,4,10) 129.3022 -DE/DX = 0.0 ! ! D29 D(4,3,7,8) -52.9854 -DE/DX = 0.0 ! ! D30 D(5,3,7,8) -175.6795 -DE/DX = 0.0 ! ! D31 D(12,3,7,8) 63.5494 -DE/DX = 0.0 ! ! D32 D(4,3,12,13) 54.3075 -DE/DX = 0.0 ! ! D33 D(4,3,12,14) -125.2479 -DE/DX = 0.0 ! ! D34 D(5,3,12,13) -175.8945 -DE/DX = 0.0 ! ! D35 D(5,3,12,14) 4.55 -DE/DX = 0.0 ! ! D36 D(7,3,12,13) -62.6476 -DE/DX = 0.0 ! ! D37 D(7,3,12,14) 117.7969 -DE/DX = 0.0 ! ! D38 D(3,7,8,2) -3.9195 -DE/DX = 0.0 ! ! D39 D(3,7,8,9) 106.9555 -DE/DX = 0.0 ! ! D40 D(3,12,13,2) -6.2849 -DE/DX = 0.0 ! ! D41 D(3,12,13,17) 173.0007 -DE/DX = 0.0 ! ! D42 D(14,12,13,2) 173.2534 -DE/DX = 0.0 ! ! D43 D(14,12,13,17) -7.461 -DE/DX = 0.0 ! ! D44 D(3,12,14,15) 179.4492 -DE/DX = 0.0 ! ! D45 D(3,12,14,16) -0.623 -DE/DX = 0.0 ! ! D46 D(13,12,14,15) -0.0434 -DE/DX = 0.0 ! ! D47 D(13,12,14,16) 179.8844 -DE/DX = 0.0 ! ! D48 D(2,13,17,18) -1.1214 -DE/DX = 0.0 ! ! D49 D(2,13,17,19) 179.3283 -DE/DX = 0.0 ! ! D50 D(12,13,17,18) 179.6607 -DE/DX = 0.0 ! ! D51 D(12,13,17,19) 0.1104 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.328453 0.766708 -0.052016 2 6 0 0.143005 0.605805 0.149518 3 6 0 -0.726041 3.096668 0.019934 4 6 0 -1.781701 2.029251 -0.120765 5 1 0 -1.097514 4.136707 -0.069110 6 1 0 0.465667 -0.449694 0.196585 7 8 0 0.208529 2.982360 -1.078324 8 16 0 0.913047 1.460558 -1.338607 9 8 0 0.365063 0.812046 -2.521843 10 1 0 -2.806883 2.323038 -0.290922 11 1 0 -1.936698 -0.123047 -0.166541 12 6 0 0.076164 2.816761 1.292410 13 6 0 0.628365 1.437825 1.308173 14 6 0 0.230301 3.726196 2.254668 15 1 0 0.785797 3.545588 3.164956 16 1 0 -0.187090 4.722563 2.204664 17 6 0 1.475205 0.965097 2.226938 18 1 0 1.861116 -0.043373 2.223109 19 1 0 1.840721 1.552045 3.057571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493886 0.000000 3 C 2.407652 2.641294 0.000000 4 C 1.343195 2.409097 1.507844 0.000000 5 H 3.377945 3.748861 1.107972 2.216337 0.000000 6 H 2.181812 1.104718 3.745405 3.361033 4.852752 7 O 2.885262 2.675800 1.446603 2.405484 2.014145 8 S 2.676017 1.880980 2.684977 3.011348 3.579910 9 O 2.995012 2.688497 3.587567 3.443161 4.382739 10 H 2.159860 3.441616 2.241660 1.079936 2.502107 11 H 1.083855 2.226271 3.444855 2.158357 4.342721 12 C 2.825447 2.489779 1.530058 2.463514 2.230138 13 C 2.475812 1.506756 2.499147 2.863575 3.487052 14 C 4.063136 3.765119 2.510962 3.545484 2.707685 15 H 4.747750 4.260091 3.518287 4.437035 3.788860 16 H 4.695114 4.613056 2.776156 3.899273 2.518361 17 C 3.618492 2.493896 3.776234 4.153501 4.685064 18 H 4.000722 2.770039 4.626794 4.802044 5.610778 19 H 4.508875 3.497768 4.266306 4.842674 5.008976 6 7 8 9 10 6 H 0.000000 7 O 3.670219 0.000000 8 S 2.491189 1.697048 0.000000 9 O 2.998659 2.611228 1.456331 0.000000 10 H 4.316861 3.185501 3.959721 4.161892 0.000000 11 H 2.451513 3.882898 3.464475 3.423441 2.599235 12 C 3.467315 2.380194 3.076022 4.318666 3.326059 13 C 2.196549 2.873538 2.662143 3.889723 3.891225 14 C 4.661454 3.415055 4.302428 5.596918 4.203971 15 H 4.987583 4.319247 4.964436 6.323682 5.132745 16 H 5.586655 3.736687 4.940217 6.159292 4.341541 17 C 2.672664 4.074135 3.643434 4.879217 5.149748 18 H 2.493827 4.773423 3.980762 5.048216 5.806072 19 H 3.752729 4.670705 4.493922 5.818507 5.779884 11 12 13 14 15 11 H 0.000000 12 C 3.850016 0.000000 13 C 3.345243 1.485476 0.000000 14 C 5.037341 1.332955 2.508176 0.000000 15 H 5.654178 2.131008 2.813378 1.081582 0.000000 16 H 5.671302 2.129223 3.501166 1.081417 1.803868 17 C 4.307421 2.501862 1.335941 3.028898 2.830918 18 H 4.487779 3.497516 2.133244 4.107336 3.863163 19 H 5.241157 2.798028 2.131490 2.822240 2.258011 16 17 18 19 16 H 0.000000 17 C 4.108804 0.000000 18 H 5.187450 1.079794 0.000000 19 H 3.858971 1.080769 1.800584 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 0.540769 -0.128908 1.716482 2 6 0 0.334584 0.959321 0.714015 3 6 0 -0.401987 -1.457350 -0.056438 4 6 0 0.170944 -1.362581 1.335095 5 1 0 -0.676574 -2.480617 -0.380673 6 1 0 0.656389 1.952942 1.073962 7 8 0 0.612566 -1.067251 -1.010988 8 16 0 1.369383 0.431725 -0.765484 9 8 0 2.734119 0.270045 -0.283555 10 1 0 0.276440 -2.262606 1.922536 11 1 0 1.001567 0.120355 2.665310 12 6 0 -1.526634 -0.428052 -0.186018 13 6 0 -1.070500 0.940031 0.170251 14 6 0 -2.759689 -0.760941 -0.567503 15 1 0 -3.570376 -0.050595 -0.657014 16 1 0 -3.052379 -1.770708 -0.820817 17 6 0 -1.798457 2.050316 0.021639 18 1 0 -1.449640 3.035774 0.292109 19 1 0 -2.803222 2.054490 -0.376470 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651671 0.9800059 0.8637514 ********************************************************************** 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 -- -1.17481 -1.11394 -1.04099 -1.01042 -0.99283 Alpha occ. eigenvalues -- -0.90433 -0.86731 -0.80175 -0.78427 -0.71283 Alpha occ. eigenvalues -- -0.64619 -0.64048 -0.61297 -0.60072 -0.56065 Alpha occ. eigenvalues -- -0.54965 -0.53121 -0.52523 -0.50995 -0.48438 Alpha occ. eigenvalues -- -0.47773 -0.47413 -0.45597 -0.43655 -0.41081 Alpha occ. eigenvalues -- -0.40025 -0.38627 -0.36633 -0.32437 Alpha virt. eigenvalues -- -0.01177 -0.00285 0.01382 0.03073 0.04615 Alpha virt. eigenvalues -- 0.05557 0.11179 0.11455 0.12668 0.13097 Alpha virt. eigenvalues -- 0.13533 0.14638 0.18445 0.18838 0.19455 Alpha virt. eigenvalues -- 0.19809 0.20259 0.20495 0.20582 0.20897 Alpha virt. eigenvalues -- 0.21124 0.21382 0.21589 0.21767 0.22625 Alpha virt. eigenvalues -- 0.22675 0.23115 0.26571 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17481 -1.11394 -1.04099 -1.01042 -0.99283 1 1 C 1S 0.21971 -0.17923 -0.07512 0.44151 -0.09897 2 1PX -0.02097 0.05277 0.02046 -0.02671 0.01940 3 1PY -0.00459 0.03892 -0.05323 -0.04919 0.12494 4 1PZ -0.10011 0.05914 0.01428 -0.05548 -0.00800 5 2 C 1S 0.28225 -0.14388 -0.20814 0.25184 0.20656 6 1PX 0.01907 0.09727 0.08571 0.03626 -0.06449 7 1PY -0.08802 0.05445 -0.02947 -0.08468 0.06843 8 1PZ -0.04893 -0.01651 0.00569 0.09618 -0.06257 9 3 C 1S 0.22268 -0.32578 0.17605 -0.07224 -0.27412 10 1PX 0.05909 -0.01484 0.15985 0.05475 0.11658 11 1PY 0.08886 -0.08001 0.00118 -0.02299 0.02598 12 1PZ 0.00396 0.00114 -0.10523 0.16045 -0.10193 13 4 C 1S 0.19179 -0.22672 0.03506 0.32571 -0.27020 14 1PX 0.00323 0.02632 0.00757 0.05053 0.03514 15 1PY 0.08146 -0.06169 -0.03505 0.13568 -0.00521 16 1PZ -0.05921 0.06790 -0.05444 0.06020 0.03381 17 5 H 1S 0.05725 -0.10950 0.06966 -0.05328 -0.13528 18 6 H 1S 0.08820 -0.03355 -0.09775 0.09580 0.10458 19 7 O 1S 0.30175 -0.20422 0.59895 -0.29496 0.33240 20 1PX -0.00401 0.12762 -0.06047 0.04014 0.06343 21 1PY 0.10037 0.02796 0.02197 -0.01398 0.10100 22 1PZ 0.11702 -0.09065 0.11234 -0.01403 -0.01488 23 8 S 1S 0.52272 0.27352 0.01955 -0.04699 0.11104 24 1PX 0.08342 0.28339 -0.07697 -0.04385 -0.16381 25 1PY -0.10790 -0.00370 -0.14163 0.07031 -0.05679 26 1PZ 0.16688 0.05748 -0.05591 0.06091 -0.00886 27 1D 0 -0.02314 -0.02159 -0.00836 0.01752 -0.00100 28 1D+1 0.01774 0.03897 0.00029 -0.01642 -0.01567 29 1D-1 0.00382 0.00043 -0.00071 0.00049 0.01261 30 1D+2 0.03956 0.04545 -0.02100 -0.00595 -0.02503 31 1D-2 0.00320 -0.01227 0.02175 -0.00746 0.01318 32 9 O 1S 0.39419 0.49869 -0.10812 -0.10947 -0.21254 33 1PX -0.22872 -0.20489 0.02709 0.02807 0.02794 34 1PY 0.01136 0.02746 -0.02795 0.00667 -0.01513 35 1PZ -0.05406 -0.07621 0.00410 0.02952 0.01725 36 10 H 1S 0.04646 -0.06485 0.01618 0.11334 -0.11168 37 11 H 1S 0.05919 -0.04575 -0.03109 0.16772 -0.03091 38 12 C 1S 0.15915 -0.29669 -0.21379 -0.32512 -0.26892 39 1PX 0.07401 -0.06132 0.08510 0.13128 0.07647 40 1PY 0.00919 0.00199 -0.11427 0.01254 0.17313 41 1PZ 0.01949 -0.01737 -0.01848 0.06982 0.02006 42 13 C 1S 0.18033 -0.25081 -0.39756 -0.11041 0.27671 43 1PX 0.06383 -0.00893 0.05182 0.14812 0.02937 44 1PY -0.04677 0.06066 -0.05811 0.01192 0.18084 45 1PZ 0.00784 0.00088 0.00244 0.08058 0.01146 46 14 C 1S 0.04091 -0.13485 -0.18237 -0.35910 -0.30159 47 1PX 0.03464 -0.07585 -0.05071 -0.09907 -0.09136 48 1PY 0.00744 -0.01697 -0.05135 -0.03614 0.02269 49 1PZ 0.00992 -0.02296 -0.02729 -0.02392 -0.02794 50 15 H 1S 0.01162 -0.04424 -0.08574 -0.14372 -0.09400 51 16 H 1S 0.01300 -0.04652 -0.05225 -0.13487 -0.13530 52 17 C 1S 0.05278 -0.11027 -0.32603 -0.15190 0.31601 53 1PX 0.02875 -0.03197 -0.06463 0.01051 0.08160 54 1PY -0.03307 0.05991 0.10818 0.05682 -0.05430 55 1PZ 0.00518 -0.00541 -0.01445 0.01592 0.01916 56 18 H 1S 0.01854 -0.03357 -0.11813 -0.04133 0.13782 57 19 H 1S 0.01403 -0.03962 -0.12366 -0.08250 0.10196 6 7 8 9 10 O O O O O Eigenvalues -- -0.90433 -0.86731 -0.80175 -0.78427 -0.71283 1 1 C 1S -0.10876 0.31944 -0.17922 0.16336 -0.22794 2 1PX -0.03161 0.02410 -0.05199 -0.03128 -0.09241 3 1PY -0.16082 -0.17535 -0.23445 -0.00489 -0.12039 4 1PZ 0.02967 0.09905 -0.03064 0.06465 -0.08717 5 2 C 1S -0.27632 -0.22381 -0.27453 -0.11352 0.12889 6 1PX -0.08630 0.05702 -0.04147 -0.16747 -0.20618 7 1PY 0.04267 -0.05878 -0.09499 -0.10503 0.14119 8 1PZ -0.00693 0.11270 -0.21505 0.10611 -0.12242 9 3 C 1S 0.29284 -0.28838 -0.08178 -0.18987 -0.09896 10 1PX 0.07883 0.10309 -0.06630 -0.00962 0.18832 11 1PY -0.08128 -0.01630 0.10044 0.16940 -0.10965 12 1PZ 0.05281 0.04195 0.22044 -0.08876 0.13355 13 4 C 1S 0.24723 0.24712 0.21690 -0.10039 0.25165 14 1PX -0.04014 0.11779 -0.02924 0.04019 -0.01298 15 1PY -0.08998 0.09993 -0.04778 0.15590 -0.19332 16 1PZ -0.07419 0.19270 0.01242 0.11021 0.00808 17 5 H 1S 0.14708 -0.13478 -0.11536 -0.16344 -0.03242 18 6 H 1S -0.11349 -0.09679 -0.22206 -0.11556 0.07218 19 7 O 1S -0.02180 0.25521 -0.15822 0.17962 0.10760 20 1PX -0.11524 0.15460 0.21132 -0.02724 0.07181 21 1PY -0.16604 0.06511 0.29358 -0.03994 -0.08593 22 1PZ 0.07854 -0.06865 -0.03633 -0.06888 -0.00430 23 8 S 1S -0.20613 -0.03162 0.33954 -0.31827 -0.13040 24 1PX 0.16886 0.03473 -0.10911 0.10069 0.00104 25 1PY 0.01831 -0.13255 -0.11635 -0.06671 0.01448 26 1PZ -0.03865 -0.08181 -0.07739 -0.07588 -0.00498 27 1D 0 -0.01038 -0.01008 -0.01470 -0.01362 -0.00691 28 1D+1 0.02122 0.01484 -0.00219 0.01822 -0.00639 29 1D-1 -0.01634 0.00046 0.00569 -0.00818 0.00365 30 1D+2 0.02557 -0.01897 -0.02348 0.01418 0.00061 31 1D-2 -0.01064 0.01613 0.02073 0.00411 -0.00953 32 9 O 1S 0.27960 0.00287 -0.28185 0.32006 0.14416 33 1PX 0.01299 0.00863 -0.09002 0.11352 0.08425 34 1PY 0.00532 -0.03293 -0.03120 -0.02782 -0.00532 35 1PZ -0.02133 -0.01563 -0.04915 0.00221 0.01452 36 10 H 1S 0.12944 0.13173 0.12299 -0.08526 0.21846 37 11 H 1S -0.06129 0.17642 -0.14321 0.09828 -0.19453 38 12 C 1S -0.12500 -0.10446 0.13851 0.22610 -0.20160 39 1PX 0.15777 -0.24769 0.08043 0.08808 -0.09505 40 1PY 0.01059 0.03848 0.12842 0.22695 0.13851 41 1PZ 0.05322 -0.05054 0.06759 0.05702 0.02954 42 13 C 1S 0.11746 -0.10162 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1.87967 20 1PX 1.57557 21 1PY 1.55214 22 1PZ 1.56538 23 8 S 1S 1.85311 24 1PX 0.73960 25 1PY 0.81752 26 1PZ 1.03837 27 1D 0 0.04850 28 1D+1 0.09437 29 1D-1 0.02516 30 1D+2 0.08314 31 1D-2 0.11275 32 9 O 1S 1.88292 33 1PX 1.34889 34 1PY 1.68104 35 1PZ 1.74673 36 10 H 1S 0.83069 37 11 H 1S 0.84560 38 12 C 1S 1.11198 39 1PX 0.97877 40 1PY 0.97445 41 1PZ 0.98223 42 13 C 1S 1.08870 43 1PX 0.92467 44 1PY 0.94867 45 1PZ 0.94770 46 14 C 1S 1.12100 47 1PX 1.04352 48 1PY 1.14178 49 1PZ 1.01456 50 15 H 1S 0.84057 51 16 H 1S 0.84101 52 17 C 1S 1.12114 53 1PX 1.11303 54 1PY 1.07404 55 1PZ 1.07633 56 18 H 1S 0.83819 57 19 H 1S 0.83486 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.062047 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.422793 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.838318 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.269276 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.850700 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.818499 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.572764 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 0.000000 4.812535 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.659581 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.830691 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.845597 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.047435 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.909738 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.320854 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.840573 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841008 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.384539 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838193 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 O 0.000000 8 S 0.000000 9 O 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.834859 Mulliken charges: 1 1 C -0.062047 2 C -0.422793 3 C 0.161682 4 C -0.269276 5 H 0.149300 6 H 0.181501 7 O -0.572764 8 S 1.187465 9 O -0.659581 10 H 0.169309 11 H 0.154403 12 C -0.047435 13 C 0.090262 14 C -0.320854 15 H 0.159427 16 H 0.158992 17 C -0.384539 18 H 0.161807 19 H 0.165141 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.092357 2 C -0.241292 3 C 0.310982 4 C -0.099967 7 O -0.572764 8 S 1.187465 9 O -0.659581 12 C -0.047435 13 C 0.090262 14 C -0.002435 17 C -0.057591 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6550 Y= 1.1149 Z= 0.5412 Tot= 3.8594 N-N= 3.512200399150D+02 E-N=-6.304112231254D+02 KE=-3.450237214294D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.174806 -0.998941 2 O -1.113938 -0.984350 3 O -1.040990 -0.953586 4 O -1.010424 -0.991875 5 O -0.992832 -0.953053 6 O -0.904334 -0.877131 7 O -0.867311 -0.847381 8 O -0.801753 -0.733917 9 O -0.784269 -0.744271 10 O -0.712828 -0.711295 11 O -0.646195 -0.615938 12 O -0.640479 -0.560283 13 O -0.612966 -0.600400 14 O -0.600721 -0.537631 15 O -0.560645 -0.515084 16 O -0.549654 -0.451320 17 O -0.531214 -0.498919 18 O -0.525232 -0.499911 19 O -0.509948 -0.482483 20 O -0.484380 -0.402225 21 O -0.477727 -0.417412 22 O -0.474134 -0.393835 23 O -0.455967 -0.424252 24 O -0.436552 -0.417060 25 O -0.410812 -0.334163 26 O -0.400246 -0.294472 27 O -0.386275 -0.372254 28 O -0.366331 -0.359580 29 O -0.324366 -0.278164 30 V -0.011766 -0.278004 31 V -0.002853 -0.160233 32 V 0.013822 -0.209511 33 V 0.030731 -0.194107 34 V 0.046149 -0.141466 35 V 0.055572 -0.241854 36 V 0.111786 -0.209908 37 V 0.114548 -0.160753 38 V 0.126681 -0.216723 39 V 0.130973 -0.218830 40 V 0.135327 -0.214697 41 V 0.146379 -0.230461 42 V 0.184455 -0.243391 43 V 0.188376 -0.243546 44 V 0.194547 -0.178995 45 V 0.198094 -0.200301 46 V 0.202594 -0.147098 47 V 0.204951 -0.166097 48 V 0.205818 -0.227596 49 V 0.208970 -0.166572 50 V 0.211239 -0.219245 51 V 0.213823 -0.220776 52 V 0.215887 -0.261272 53 V 0.217667 -0.247162 54 V 0.226253 -0.246338 55 V 0.226752 -0.129341 56 V 0.231153 -0.117627 57 V 0.265711 -0.035419 Total kinetic energy from orbitals=-3.450237214294D+01 1|1| IMPERIAL COLLEGE-CHWS-287|FOpt|RPM6|ZDO|C8H8O2S1|DY815|22-Feb-201 8|0||# opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=full||Title Card Required||0,1|C,-1.3284530652,0.7667084311,-0.052 0157741|C,0.1430053093,0.6058046177,0.1495184118|C,-0.7260408105,3.096 66834,0.0199343088|C,-1.7817011245,2.0292510031,-0.1207646728|H,-1.097 5141231,4.1367069143,-0.0691098982|H,0.4656666987,-0.4496937739,0.1965 851354|O,0.2085293779,2.9823596604,-1.0783243632|S,0.913046794,1.46055 76517,-1.3386070547|O,0.3650629563,0.81204583,-2.5218427847|H,-2.80688 29212,2.3230381132,-0.2909223484|H,-1.9366980755,-0.1230466957,-0.1665 406671|C,0.0761644266,2.8167613277,1.2924102114|C,0.6283646915,1.43782 52087,1.3081729532|C,0.2303013449,3.7261962186,2.254667719|H,0.7857965 73,3.5455883513,3.1649558599|H,-0.1870903715,4.7225630547,2.2046635258 |C,1.4752051021,0.9650973957,2.2269377757|H,1.8611157752,-0.0433731903 ,2.2231090853|H,1.8407209522,1.5520445616,3.0575714768||Version=EM64W- G09RevD.01|State=1-A|HF=-0.034088|RMSD=4.400e-009|RMSF=3.291e-005|Dipo le=0.1829423,0.0759229,1.5054204|PG=C01 [X(C8H8O2S1)]||@ TWO ROADS DIVERGED IN A WOOD, AND I-- I TOOK THE ONE LESS TRAVELED BY, AND THAT HAS MADE ALL THE DIFFERENCE. -- ROBERT FROST Job cpu time: 0 days 0 hours 0 minutes 37.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 17:11:04 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: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 3\internal-diels-alder-p1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.3284530652,0.7667084311,-0.0520157741 C,0,0.1430053093,0.6058046177,0.1495184118 C,0,-0.7260408105,3.09666834,0.0199343088 C,0,-1.7817011245,2.0292510031,-0.1207646728 H,0,-1.0975141231,4.1367069143,-0.0691098982 H,0,0.4656666987,-0.4496937739,0.1965851354 O,0,0.2085293779,2.9823596604,-1.0783243632 S,0,0.913046794,1.4605576517,-1.3386070547 O,0,0.3650629563,0.81204583,-2.5218427847 H,0,-2.8068829212,2.3230381132,-0.2909223484 H,0,-1.9366980755,-0.1230466957,-0.1665406671 C,0,0.0761644266,2.8167613277,1.2924102114 C,0,0.6283646915,1.4378252087,1.3081729532 C,0,0.2303013449,3.7261962186,2.254667719 H,0,0.785796573,3.5455883513,3.1649558599 H,0,-0.1870903715,4.7225630547,2.2046635258 C,0,1.4752051021,0.9650973957,2.2269377757 H,0,1.8611157752,-0.0433731903,2.2231090853 H,0,1.8407209522,1.5520445616,3.0575714768 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4939 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3432 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.0839 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.1047 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.881 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.5068 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5078 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.108 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.4466 calculate D2E/DX2 analytically ! ! R10 R(3,12) 1.5301 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.0799 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.697 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.4563 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.4855 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.333 calculate D2E/DX2 analytically ! ! R16 R(13,17) 1.3359 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0816 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0814 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0798 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0808 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 116.1371 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 118.5938 calculate D2E/DX2 analytically ! ! A3 A(4,1,11) 125.2293 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 113.3501 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 104.3333 calculate D2E/DX2 analytically ! ! A6 A(1,2,13) 111.1954 calculate D2E/DX2 analytically ! ! A7 A(6,2,8) 110.3839 calculate D2E/DX2 analytically ! ! A8 A(6,2,13) 113.6247 calculate D2E/DX2 analytically ! ! A9 A(8,2,13) 103.0364 calculate D2E/DX2 analytically ! ! A10 A(4,3,5) 114.9784 calculate D2E/DX2 analytically ! ! A11 A(4,3,7) 108.9973 calculate D2E/DX2 analytically ! ! A12 A(4,3,12) 108.3708 calculate D2E/DX2 analytically ! ! A13 A(5,3,7) 103.283 calculate D2E/DX2 analytically ! ! A14 A(5,3,12) 114.4779 calculate D2E/DX2 analytically ! ! A15 A(7,3,12) 106.1536 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 115.1115 calculate D2E/DX2 analytically ! ! A17 A(1,4,10) 125.7396 calculate D2E/DX2 analytically ! ! A18 A(3,4,10) 119.1264 calculate D2E/DX2 analytically ! ! A19 A(3,7,8) 117.0972 calculate D2E/DX2 analytically ! ! A20 A(2,8,7) 96.6729 calculate D2E/DX2 analytically ! ! A21 A(2,8,9) 106.6419 calculate D2E/DX2 analytically ! ! A22 A(7,8,9) 111.5754 calculate D2E/DX2 analytically ! ! A23 A(3,12,13) 111.9342 calculate D2E/DX2 analytically ! ! A24 A(3,12,14) 122.4241 calculate D2E/DX2 analytically ! ! A25 A(13,12,14) 125.64 calculate D2E/DX2 analytically ! ! A26 A(2,13,12) 112.6243 calculate D2E/DX2 analytically ! ! A27 A(2,13,17) 122.5231 calculate D2E/DX2 analytically ! ! A28 A(12,13,17) 124.8487 calculate D2E/DX2 analytically ! ! A29 A(12,14,15) 123.5751 calculate D2E/DX2 analytically ! ! A30 A(12,14,16) 123.4081 calculate D2E/DX2 analytically ! ! A31 A(15,14,16) 113.0167 calculate D2E/DX2 analytically ! ! A32 A(13,17,18) 123.6825 calculate D2E/DX2 analytically ! ! A33 A(13,17,19) 123.4198 calculate D2E/DX2 analytically ! ! A34 A(18,17,19) 112.8964 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) -179.8468 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,8) -59.7226 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,13) 50.6909 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,6) -2.0233 calculate D2E/DX2 analytically ! ! D5 D(11,1,2,8) 118.1008 calculate D2E/DX2 analytically ! ! D6 D(11,1,2,13) -131.4856 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.1089 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,10) 178.1379 calculate D2E/DX2 analytically ! ! D9 D(11,1,4,3) -177.7693 calculate D2E/DX2 analytically ! ! D10 D(11,1,4,10) 0.4775 calculate D2E/DX2 analytically ! ! D11 D(1,2,8,7) 57.7451 calculate D2E/DX2 analytically ! ! D12 D(1,2,8,9) -57.1772 calculate D2E/DX2 analytically ! ! D13 D(6,2,8,7) 179.842 calculate D2E/DX2 analytically ! ! D14 D(6,2,8,9) 64.9198 calculate D2E/DX2 analytically ! ! D15 D(13,2,8,7) -58.4992 calculate D2E/DX2 analytically ! ! D16 D(13,2,8,9) -173.4215 calculate D2E/DX2 analytically ! ! D17 D(1,2,13,12) -45.1777 calculate D2E/DX2 analytically ! ! D18 D(1,2,13,17) 135.5177 calculate D2E/DX2 analytically ! ! D19 D(6,2,13,12) -174.4946 calculate D2E/DX2 analytically ! ! D20 D(6,2,13,17) 6.2008 calculate D2E/DX2 analytically ! ! D21 D(8,2,13,12) 66.066 calculate D2E/DX2 analytically ! ! D22 D(8,2,13,17) -113.2387 calculate D2E/DX2 analytically ! ! D23 D(5,3,4,1) 178.1533 calculate D2E/DX2 analytically ! ! D24 D(5,3,4,10) -0.2177 calculate D2E/DX2 analytically ! ! D25 D(7,3,4,1) 62.7841 calculate D2E/DX2 analytically ! ! D26 D(7,3,4,10) -115.5869 calculate D2E/DX2 analytically ! ! D27 D(12,3,4,1) -52.3268 calculate D2E/DX2 analytically ! ! D28 D(12,3,4,10) 129.3022 calculate D2E/DX2 analytically ! ! D29 D(4,3,7,8) -52.9854 calculate D2E/DX2 analytically ! ! D30 D(5,3,7,8) -175.6795 calculate D2E/DX2 analytically ! ! D31 D(12,3,7,8) 63.5494 calculate D2E/DX2 analytically ! ! D32 D(4,3,12,13) 54.3075 calculate D2E/DX2 analytically ! ! D33 D(4,3,12,14) -125.2479 calculate D2E/DX2 analytically ! ! D34 D(5,3,12,13) -175.8945 calculate D2E/DX2 analytically ! ! D35 D(5,3,12,14) 4.55 calculate D2E/DX2 analytically ! ! D36 D(7,3,12,13) -62.6476 calculate D2E/DX2 analytically ! ! D37 D(7,3,12,14) 117.7969 calculate D2E/DX2 analytically ! ! D38 D(3,7,8,2) -3.9195 calculate D2E/DX2 analytically ! ! D39 D(3,7,8,9) 106.9555 calculate D2E/DX2 analytically ! ! D40 D(3,12,13,2) -6.2849 calculate D2E/DX2 analytically ! ! D41 D(3,12,13,17) 173.0007 calculate D2E/DX2 analytically ! ! D42 D(14,12,13,2) 173.2534 calculate D2E/DX2 analytically ! ! D43 D(14,12,13,17) -7.461 calculate D2E/DX2 analytically ! ! D44 D(3,12,14,15) 179.4492 calculate D2E/DX2 analytically ! ! D45 D(3,12,14,16) -0.623 calculate D2E/DX2 analytically ! ! D46 D(13,12,14,15) -0.0434 calculate D2E/DX2 analytically ! ! D47 D(13,12,14,16) 179.8844 calculate D2E/DX2 analytically ! ! D48 D(2,13,17,18) -1.1214 calculate D2E/DX2 analytically ! ! D49 D(2,13,17,19) 179.3283 calculate D2E/DX2 analytically ! ! D50 D(12,13,17,18) 179.6607 calculate D2E/DX2 analytically ! ! D51 D(12,13,17,19) 0.1104 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 -1.328453 0.766708 -0.052016 2 6 0 0.143005 0.605805 0.149518 3 6 0 -0.726041 3.096668 0.019934 4 6 0 -1.781701 2.029251 -0.120765 5 1 0 -1.097514 4.136707 -0.069110 6 1 0 0.465667 -0.449694 0.196585 7 8 0 0.208529 2.982360 -1.078324 8 16 0 0.913047 1.460558 -1.338607 9 8 0 0.365063 0.812046 -2.521843 10 1 0 -2.806883 2.323038 -0.290922 11 1 0 -1.936698 -0.123047 -0.166541 12 6 0 0.076164 2.816761 1.292410 13 6 0 0.628365 1.437825 1.308173 14 6 0 0.230301 3.726196 2.254668 15 1 0 0.785797 3.545588 3.164956 16 1 0 -0.187090 4.722563 2.204664 17 6 0 1.475205 0.965097 2.226938 18 1 0 1.861116 -0.043373 2.223109 19 1 0 1.840721 1.552045 3.057571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493886 0.000000 3 C 2.407652 2.641294 0.000000 4 C 1.343195 2.409097 1.507844 0.000000 5 H 3.377945 3.748861 1.107972 2.216337 0.000000 6 H 2.181812 1.104718 3.745405 3.361033 4.852752 7 O 2.885262 2.675800 1.446603 2.405484 2.014145 8 S 2.676017 1.880980 2.684977 3.011348 3.579910 9 O 2.995012 2.688497 3.587567 3.443161 4.382739 10 H 2.159860 3.441616 2.241660 1.079936 2.502107 11 H 1.083855 2.226271 3.444855 2.158357 4.342721 12 C 2.825447 2.489779 1.530058 2.463514 2.230138 13 C 2.475812 1.506756 2.499147 2.863575 3.487052 14 C 4.063136 3.765119 2.510962 3.545484 2.707685 15 H 4.747750 4.260091 3.518287 4.437035 3.788860 16 H 4.695114 4.613056 2.776156 3.899273 2.518361 17 C 3.618492 2.493896 3.776234 4.153501 4.685064 18 H 4.000722 2.770039 4.626794 4.802044 5.610778 19 H 4.508875 3.497768 4.266306 4.842674 5.008976 6 7 8 9 10 6 H 0.000000 7 O 3.670219 0.000000 8 S 2.491189 1.697048 0.000000 9 O 2.998659 2.611228 1.456331 0.000000 10 H 4.316861 3.185501 3.959721 4.161892 0.000000 11 H 2.451513 3.882898 3.464475 3.423441 2.599235 12 C 3.467315 2.380194 3.076022 4.318666 3.326059 13 C 2.196549 2.873538 2.662143 3.889723 3.891225 14 C 4.661454 3.415055 4.302428 5.596918 4.203971 15 H 4.987583 4.319247 4.964436 6.323682 5.132745 16 H 5.586655 3.736687 4.940217 6.159292 4.341541 17 C 2.672664 4.074135 3.643434 4.879217 5.149748 18 H 2.493827 4.773423 3.980762 5.048216 5.806072 19 H 3.752729 4.670705 4.493922 5.818507 5.779884 11 12 13 14 15 11 H 0.000000 12 C 3.850016 0.000000 13 C 3.345243 1.485476 0.000000 14 C 5.037341 1.332955 2.508176 0.000000 15 H 5.654178 2.131008 2.813378 1.081582 0.000000 16 H 5.671302 2.129223 3.501166 1.081417 1.803868 17 C 4.307421 2.501862 1.335941 3.028898 2.830918 18 H 4.487779 3.497516 2.133244 4.107336 3.863163 19 H 5.241157 2.798028 2.131490 2.822240 2.258011 16 17 18 19 16 H 0.000000 17 C 4.108804 0.000000 18 H 5.187450 1.079794 0.000000 19 H 3.858971 1.080769 1.800584 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 0.540769 -0.128908 1.716482 2 6 0 0.334584 0.959321 0.714015 3 6 0 -0.401987 -1.457350 -0.056438 4 6 0 0.170944 -1.362581 1.335095 5 1 0 -0.676574 -2.480617 -0.380673 6 1 0 0.656389 1.952942 1.073962 7 8 0 0.612566 -1.067251 -1.010988 8 16 0 1.369383 0.431725 -0.765484 9 8 0 2.734119 0.270045 -0.283555 10 1 0 0.276440 -2.262606 1.922536 11 1 0 1.001567 0.120355 2.665310 12 6 0 -1.526634 -0.428052 -0.186018 13 6 0 -1.070500 0.940031 0.170251 14 6 0 -2.759689 -0.760941 -0.567503 15 1 0 -3.570376 -0.050595 -0.657014 16 1 0 -3.052379 -1.770708 -0.820817 17 6 0 -1.798457 2.050316 0.021639 18 1 0 -1.449640 3.035774 0.292109 19 1 0 -2.803222 2.054490 -0.376470 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651671 0.9800059 0.8637514 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.021904560633 -0.243601204754 3.243680913347 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 0.632272723441 1.812854841751 1.349292872186 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -0.759645379894 -2.753992054996 -0.106652276942 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 0.323037197359 -2.574904119158 2.522963661723 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -1.278539606912 -4.687686338445 -0.719367445573 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 1.240395274688 3.690526379571 2.029493614615 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 O7 Shell 7 SP 6 bf 19 - 22 1.157581348496 -2.016812151116 -1.910490441608 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 S8 Shell 8 SPD 6 bf 23 - 31 2.587759427598 0.815841267973 -1.446554631856 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O9 Shell 9 SP 6 bf 32 - 35 5.166736872825 0.510311066210 -0.535840377472 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 H10 Shell 10 S 6 bf 36 - 36 0.522395970438 -4.275705260300 3.633067068853 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 37 - 37 1.892686722012 0.227437748427 5.036706586977 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 C12 Shell 12 SP 6 bf 38 - 41 -2.884920244357 -0.808900981164 -0.351523786819 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 C13 Shell 13 SP 6 bf 42 - 45 -2.022951342809 1.776401735803 0.321728304015 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 C14 Shell 14 SP 6 bf 46 - 49 -5.215055626132 -1.437970775222 -1.072425648116 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 50 - 50 -6.747033683850 -0.095611194284 -1.241577222575 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 51 - 51 -5.768159449420 -3.346152616650 -1.551118586392 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C17 Shell 17 SP 6 bf 52 - 55 -3.398591460886 3.874535234220 0.040891974038 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -2.739422198748 5.736780633750 0.552006009837 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -5.297322204477 3.882422980740 -0.711425444009 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2200399150 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: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 3\internal-diels-alder-p1.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) = -0.340879994109E-01 A.U. after 2 cycles NFock= 1 Conv=0.64D-09 -V/T= 0.9990 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=2.43D-01 Max=2.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.02D-02 Max=7.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.50D-02 Max=1.20D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.13D-03 Max=3.15D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.01D-03 Max=6.98D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.05D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.28D-05 Max=6.16D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.66D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=7.28D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=1.15D-06 Max=8.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.92D-07 Max=1.67D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=5.09D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.34D-09 Max=4.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 94.31 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 -- -1.17481 -1.11394 -1.04099 -1.01042 -0.99283 Alpha occ. eigenvalues -- -0.90433 -0.86731 -0.80175 -0.78427 -0.71283 Alpha occ. eigenvalues -- -0.64619 -0.64048 -0.61297 -0.60072 -0.56065 Alpha occ. eigenvalues -- -0.54965 -0.53121 -0.52523 -0.50995 -0.48438 Alpha occ. eigenvalues -- -0.47773 -0.47413 -0.45597 -0.43655 -0.41081 Alpha occ. eigenvalues -- -0.40025 -0.38627 -0.36633 -0.32437 Alpha virt. eigenvalues -- -0.01177 -0.00285 0.01382 0.03073 0.04615 Alpha virt. eigenvalues -- 0.05557 0.11179 0.11455 0.12668 0.13097 Alpha virt. eigenvalues -- 0.13533 0.14638 0.18445 0.18838 0.19455 Alpha virt. eigenvalues -- 0.19809 0.20259 0.20495 0.20582 0.20897 Alpha virt. eigenvalues -- 0.21124 0.21382 0.21589 0.21767 0.22625 Alpha virt. eigenvalues -- 0.22675 0.23115 0.26571 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17481 -1.11394 -1.04099 -1.01042 -0.99283 1 1 C 1S 0.21971 -0.17923 -0.07512 0.44151 -0.09897 2 1PX -0.02097 0.05277 0.02046 -0.02671 0.01940 3 1PY -0.00459 0.03892 -0.05323 -0.04919 0.12494 4 1PZ -0.10011 0.05914 0.01428 -0.05548 -0.00800 5 2 C 1S 0.28225 -0.14388 -0.20814 0.25184 0.20656 6 1PX 0.01907 0.09727 0.08571 0.03626 -0.06449 7 1PY -0.08802 0.05445 -0.02947 -0.08468 0.06843 8 1PZ -0.04893 -0.01651 0.00569 0.09618 -0.06257 9 3 C 1S 0.22268 -0.32578 0.17605 -0.07224 -0.27412 10 1PX 0.05909 -0.01484 0.15985 0.05475 0.11658 11 1PY 0.08886 -0.08001 0.00118 -0.02299 0.02598 12 1PZ 0.00396 0.00114 -0.10523 0.16045 -0.10193 13 4 C 1S 0.19179 -0.22672 0.03506 0.32571 -0.27020 14 1PX 0.00323 0.02632 0.00757 0.05053 0.03514 15 1PY 0.08146 -0.06169 -0.03505 0.13568 -0.00521 16 1PZ -0.05921 0.06790 -0.05444 0.06020 0.03381 17 5 H 1S 0.05725 -0.10950 0.06966 -0.05328 -0.13528 18 6 H 1S 0.08820 -0.03355 -0.09775 0.09580 0.10458 19 7 O 1S 0.30175 -0.20422 0.59895 -0.29496 0.33240 20 1PX -0.00401 0.12762 -0.06047 0.04014 0.06343 21 1PY 0.10037 0.02796 0.02197 -0.01398 0.10100 22 1PZ 0.11702 -0.09065 0.11234 -0.01403 -0.01488 23 8 S 1S 0.52272 0.27352 0.01955 -0.04699 0.11104 24 1PX 0.08342 0.28339 -0.07697 -0.04385 -0.16381 25 1PY -0.10790 -0.00370 -0.14163 0.07031 -0.05679 26 1PZ 0.16688 0.05748 -0.05591 0.06091 -0.00886 27 1D 0 -0.02314 -0.02159 -0.00836 0.01752 -0.00100 28 1D+1 0.01774 0.03897 0.00029 -0.01642 -0.01567 29 1D-1 0.00382 0.00043 -0.00071 0.00049 0.01261 30 1D+2 0.03956 0.04545 -0.02100 -0.00595 -0.02503 31 1D-2 0.00320 -0.01227 0.02175 -0.00746 0.01318 32 9 O 1S 0.39419 0.49869 -0.10812 -0.10947 -0.21254 33 1PX -0.22872 -0.20489 0.02709 0.02807 0.02794 34 1PY 0.01136 0.02746 -0.02795 0.00667 -0.01513 35 1PZ -0.05406 -0.07621 0.00410 0.02952 0.01725 36 10 H 1S 0.04646 -0.06485 0.01618 0.11334 -0.11168 37 11 H 1S 0.05919 -0.04575 -0.03109 0.16772 -0.03091 38 12 C 1S 0.15915 -0.29669 -0.21379 -0.32512 -0.26892 39 1PX 0.07401 -0.06132 0.08510 0.13128 0.07647 40 1PY 0.00919 0.00199 -0.11427 0.01254 0.17313 41 1PZ 0.01949 -0.01737 -0.01848 0.06982 0.02006 42 13 C 1S 0.18033 -0.25081 -0.39756 -0.11041 0.27671 43 1PX 0.06383 -0.00893 0.05182 0.14812 0.02937 44 1PY -0.04677 0.06066 -0.05811 0.01192 0.18084 45 1PZ 0.00784 0.00088 0.00244 0.08058 0.01146 46 14 C 1S 0.04091 -0.13485 -0.18237 -0.35910 -0.30159 47 1PX 0.03464 -0.07585 -0.05071 -0.09907 -0.09136 48 1PY 0.00744 -0.01697 -0.05135 -0.03614 0.02269 49 1PZ 0.00992 -0.02296 -0.02729 -0.02392 -0.02794 50 15 H 1S 0.01162 -0.04424 -0.08574 -0.14372 -0.09400 51 16 H 1S 0.01300 -0.04652 -0.05225 -0.13487 -0.13530 52 17 C 1S 0.05278 -0.11027 -0.32603 -0.15190 0.31601 53 1PX 0.02875 -0.03197 -0.06463 0.01051 0.08160 54 1PY -0.03307 0.05991 0.10818 0.05682 -0.05430 55 1PZ 0.00518 -0.00541 -0.01445 0.01592 0.01916 56 18 H 1S 0.01854 -0.03357 -0.11813 -0.04133 0.13782 57 19 H 1S 0.01403 -0.03962 -0.12366 -0.08250 0.10196 6 7 8 9 10 O O O O O Eigenvalues -- -0.90433 -0.86731 -0.80175 -0.78427 -0.71283 1 1 C 1S -0.10876 0.31944 -0.17922 0.16336 -0.22794 2 1PX -0.03161 0.02410 -0.05199 -0.03128 -0.09241 3 1PY -0.16082 -0.17535 -0.23445 -0.00489 -0.12039 4 1PZ 0.02967 0.09905 -0.03064 0.06465 -0.08717 5 2 C 1S -0.27632 -0.22381 -0.27453 -0.11352 0.12889 6 1PX -0.08630 0.05702 -0.04147 -0.16747 -0.20618 7 1PY 0.04267 -0.05878 -0.09499 -0.10503 0.14119 8 1PZ -0.00693 0.11270 -0.21505 0.10610 -0.12242 9 3 C 1S 0.29284 -0.28838 -0.08178 -0.18987 -0.09896 10 1PX 0.07883 0.10309 -0.06630 -0.00962 0.18832 11 1PY -0.08128 -0.01630 0.10044 0.16940 -0.10965 12 1PZ 0.05281 0.04195 0.22044 -0.08876 0.13355 13 4 C 1S 0.24723 0.24712 0.21690 -0.10039 0.25165 14 1PX -0.04014 0.11779 -0.02924 0.04019 -0.01298 15 1PY -0.08998 0.09993 -0.04778 0.15590 -0.19332 16 1PZ -0.07419 0.19270 0.01242 0.11021 0.00808 17 5 H 1S 0.14708 -0.13478 -0.11536 -0.16344 -0.03242 18 6 H 1S -0.11349 -0.09679 -0.22206 -0.11556 0.07218 19 7 O 1S -0.02180 0.25521 -0.15822 0.17962 0.10760 20 1PX -0.11524 0.15460 0.21132 -0.02724 0.07181 21 1PY -0.16604 0.06511 0.29358 -0.03994 -0.08593 22 1PZ 0.07854 -0.06865 -0.03633 -0.06888 -0.00430 23 8 S 1S -0.20613 -0.03162 0.33954 -0.31827 -0.13040 24 1PX 0.16886 0.03473 -0.10911 0.10069 0.00104 25 1PY 0.01831 -0.13255 -0.11635 -0.06671 0.01448 26 1PZ -0.03865 -0.08181 -0.07739 -0.07588 -0.00498 27 1D 0 -0.01038 -0.01008 -0.01470 -0.01362 -0.00691 28 1D+1 0.02122 0.01484 -0.00219 0.01822 -0.00639 29 1D-1 -0.01634 0.00046 0.00569 -0.00818 0.00365 30 1D+2 0.02557 -0.01897 -0.02348 0.01418 0.00061 31 1D-2 -0.01064 0.01613 0.02073 0.00411 -0.00953 32 9 O 1S 0.27960 0.00287 -0.28185 0.32006 0.14416 33 1PX 0.01299 0.00863 -0.09002 0.11352 0.08425 34 1PY 0.00532 -0.03293 -0.03120 -0.02782 -0.00532 35 1PZ -0.02133 -0.01563 -0.04915 0.00221 0.01452 36 10 H 1S 0.12944 0.13173 0.12299 -0.08526 0.21846 37 11 H 1S -0.06129 0.17642 -0.14321 0.09828 -0.19453 38 12 C 1S -0.12500 -0.10446 0.13851 0.22610 -0.20160 39 1PX 0.15777 -0.24769 0.08043 0.08808 -0.09505 40 1PY 0.01059 0.03848 0.12842 0.22695 0.13851 41 1PZ 0.05322 -0.05054 0.06759 0.05702 0.02954 42 13 C 1S 0.11746 -0.10162 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1.87967 20 1PX 1.57557 21 1PY 1.55214 22 1PZ 1.56538 23 8 S 1S 1.85311 24 1PX 0.73960 25 1PY 0.81752 26 1PZ 1.03837 27 1D 0 0.04850 28 1D+1 0.09437 29 1D-1 0.02516 30 1D+2 0.08314 31 1D-2 0.11275 32 9 O 1S 1.88292 33 1PX 1.34889 34 1PY 1.68104 35 1PZ 1.74673 36 10 H 1S 0.83069 37 11 H 1S 0.84560 38 12 C 1S 1.11198 39 1PX 0.97877 40 1PY 0.97445 41 1PZ 0.98223 42 13 C 1S 1.08870 43 1PX 0.92467 44 1PY 0.94867 45 1PZ 0.94770 46 14 C 1S 1.12100 47 1PX 1.04352 48 1PY 1.14178 49 1PZ 1.01456 50 15 H 1S 0.84057 51 16 H 1S 0.84101 52 17 C 1S 1.12114 53 1PX 1.11303 54 1PY 1.07404 55 1PZ 1.07633 56 18 H 1S 0.83819 57 19 H 1S 0.83486 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.062047 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.422793 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.838318 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.269276 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.850700 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.818499 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.572764 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 0.000000 4.812535 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.659581 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.830691 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.845597 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.047435 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.909738 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.320854 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.840573 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841008 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.384539 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838193 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 O 0.000000 8 S 0.000000 9 O 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.834859 Mulliken charges: 1 1 C -0.062047 2 C -0.422793 3 C 0.161682 4 C -0.269276 5 H 0.149300 6 H 0.181501 7 O -0.572764 8 S 1.187465 9 O -0.659581 10 H 0.169309 11 H 0.154403 12 C -0.047435 13 C 0.090262 14 C -0.320854 15 H 0.159427 16 H 0.158992 17 C -0.384539 18 H 0.161807 19 H 0.165141 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.092357 2 C -0.241292 3 C 0.310982 4 C -0.099967 7 O -0.572764 8 S 1.187465 9 O -0.659581 12 C -0.047435 13 C 0.090262 14 C -0.002435 17 C -0.057591 APT charges: 1 1 C 0.005036 2 C -0.587205 3 C 0.368177 4 C -0.387647 5 H 0.105446 6 H 0.174008 7 O -0.777581 8 S 1.476215 9 O -0.775097 10 H 0.204238 11 H 0.172487 12 C -0.057762 13 C 0.227669 14 C -0.411264 15 H 0.174685 16 H 0.206531 17 C -0.514722 18 H 0.210519 19 H 0.186281 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.177523 2 C -0.413196 3 C 0.473623 4 C -0.183410 7 O -0.777581 8 S 1.476215 9 O -0.775097 12 C -0.057762 13 C 0.227669 14 C -0.030048 17 C -0.117922 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6550 Y= 1.1149 Z= 0.5412 Tot= 3.8594 N-N= 3.512200399150D+02 E-N=-6.304112231111D+02 KE=-3.450237214358D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.174806 -0.998941 2 O -1.113938 -0.984350 3 O -1.040990 -0.953586 4 O -1.010424 -0.991875 5 O -0.992832 -0.953053 6 O -0.904334 -0.877131 7 O -0.867311 -0.847381 8 O -0.801753 -0.733917 9 O -0.784269 -0.744271 10 O -0.712828 -0.711295 11 O -0.646195 -0.615938 12 O -0.640479 -0.560283 13 O -0.612966 -0.600400 14 O -0.600721 -0.537631 15 O -0.560645 -0.515084 16 O -0.549654 -0.451320 17 O -0.531214 -0.498919 18 O -0.525232 -0.499911 19 O -0.509948 -0.482483 20 O -0.484380 -0.402225 21 O -0.477727 -0.417412 22 O -0.474134 -0.393835 23 O -0.455967 -0.424252 24 O -0.436552 -0.417060 25 O -0.410812 -0.334163 26 O -0.400246 -0.294472 27 O -0.386275 -0.372254 28 O -0.366331 -0.359580 29 O -0.324366 -0.278164 30 V -0.011766 -0.278004 31 V -0.002853 -0.160233 32 V 0.013822 -0.209511 33 V 0.030731 -0.194107 34 V 0.046149 -0.141466 35 V 0.055572 -0.241854 36 V 0.111786 -0.209908 37 V 0.114548 -0.160753 38 V 0.126681 -0.216723 39 V 0.130973 -0.218830 40 V 0.135327 -0.214697 41 V 0.146379 -0.230461 42 V 0.184455 -0.243391 43 V 0.188376 -0.243546 44 V 0.194547 -0.178995 45 V 0.198094 -0.200301 46 V 0.202594 -0.147098 47 V 0.204951 -0.166097 48 V 0.205818 -0.227596 49 V 0.208970 -0.166572 50 V 0.211239 -0.219245 51 V 0.213823 -0.220776 52 V 0.215887 -0.261272 53 V 0.217667 -0.247162 54 V 0.226253 -0.246338 55 V 0.226752 -0.129341 56 V 0.231153 -0.117627 57 V 0.265711 -0.035419 Total kinetic energy from orbitals=-3.450237214358D+01 Exact polarizability: 118.161 7.059 107.587 5.891 8.030 57.168 Approx polarizability: 88.070 8.799 85.159 7.802 8.363 44.213 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.1011 -0.0582 -0.0412 3.8948 4.3002 5.2259 Low frequencies --- 61.8327 114.8843 173.1910 Diagonal vibrational polarizability: 21.0973265 26.0054084 22.2638277 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 -- 61.8327 114.8843 173.1910 Red. masses -- 3.9453 6.6754 5.4260 Frc consts -- 0.0089 0.0519 0.0959 IR Inten -- 0.3086 3.4191 5.4996 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 0.02 -0.03 -0.16 0.10 0.13 0.01 0.06 2 6 0.02 0.02 -0.03 0.02 -0.11 0.15 -0.02 0.02 0.13 3 6 -0.01 -0.01 0.09 -0.03 -0.06 0.05 0.03 0.00 0.10 4 6 -0.02 0.06 0.09 -0.09 -0.13 0.07 0.20 0.00 0.03 5 1 -0.03 -0.02 0.16 -0.07 -0.03 0.00 0.06 -0.01 0.12 6 1 0.06 0.03 -0.10 0.04 -0.14 0.22 -0.06 0.03 0.14 7 8 0.02 -0.10 0.09 0.06 -0.10 0.13 -0.15 0.12 -0.05 8 16 -0.03 -0.05 -0.04 -0.11 0.03 0.02 -0.10 0.08 0.04 9 8 0.00 0.02 -0.10 0.01 0.31 -0.26 -0.10 -0.25 -0.05 10 1 -0.04 0.09 0.14 -0.15 -0.15 0.05 0.35 -0.03 -0.03 11 1 0.04 0.11 0.00 -0.03 -0.21 0.12 0.20 -0.01 0.03 12 6 0.03 0.02 -0.04 0.02 0.00 0.01 0.01 -0.03 0.10 13 6 -0.01 0.01 0.05 0.07 -0.02 0.03 -0.01 -0.02 0.09 14 6 0.10 0.06 -0.30 0.02 0.08 -0.06 0.10 -0.02 -0.21 15 1 0.13 0.08 -0.45 0.06 0.12 -0.08 0.12 -0.03 -0.37 16 1 0.13 0.07 -0.38 -0.03 0.10 -0.09 0.17 -0.02 -0.30 17 6 -0.09 -0.01 0.26 0.22 0.05 -0.19 0.06 -0.01 -0.18 18 1 -0.11 -0.03 0.34 0.28 0.03 -0.22 0.06 0.02 -0.28 19 1 -0.13 -0.02 0.36 0.28 0.13 -0.36 0.11 -0.03 -0.30 4 5 6 A A A Frequencies -- 217.1983 288.5270 300.4536 Red. masses -- 6.8220 8.0503 3.0536 Frc consts -- 0.1896 0.3949 0.1624 IR Inten -- 19.7556 10.7007 2.0128 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 0.03 0.11 0.08 -0.02 -0.02 0.06 -0.02 -0.03 2 6 0.00 0.02 0.06 0.03 -0.04 -0.03 -0.03 0.03 0.04 3 6 0.07 0.04 -0.06 -0.14 0.01 0.09 0.01 -0.01 -0.03 4 6 -0.18 0.04 0.05 -0.07 0.00 0.06 0.08 -0.02 -0.05 5 1 0.13 0.03 -0.10 -0.01 0.00 0.02 -0.04 0.00 -0.03 6 1 -0.05 0.02 0.10 -0.08 -0.01 -0.03 -0.05 0.03 0.06 7 8 0.13 0.05 0.05 -0.23 0.23 0.03 0.12 -0.09 0.07 8 16 0.03 0.13 0.05 0.20 -0.03 0.06 -0.02 0.01 0.03 9 8 0.11 -0.29 -0.34 0.29 0.11 -0.15 -0.01 -0.05 -0.02 10 1 -0.36 0.04 0.10 -0.13 0.01 0.10 0.20 -0.04 -0.10 11 1 -0.47 0.04 0.23 0.22 -0.03 -0.08 0.15 -0.06 -0.07 12 6 0.04 0.00 -0.07 -0.18 -0.08 0.10 0.04 0.01 -0.02 13 6 0.01 0.01 -0.04 -0.02 -0.11 0.03 0.00 0.02 0.01 14 6 0.03 -0.10 0.08 -0.16 0.06 -0.11 -0.04 0.25 0.04 15 1 -0.04 -0.17 0.15 -0.06 0.16 -0.22 0.09 0.42 0.16 16 1 0.09 -0.13 0.13 -0.23 0.10 -0.16 -0.27 0.33 -0.01 17 6 -0.06 -0.03 0.05 -0.12 -0.19 -0.07 -0.19 -0.11 -0.08 18 1 -0.13 -0.02 0.12 -0.20 -0.11 -0.26 -0.41 -0.03 -0.10 19 1 -0.06 -0.07 0.04 -0.15 -0.35 0.01 -0.16 -0.34 -0.16 7 8 9 A A A Frequencies -- 349.1041 362.3512 394.4112 Red. masses -- 3.9297 4.6316 2.7056 Frc consts -- 0.2822 0.3583 0.2480 IR Inten -- 8.4688 12.1546 5.3289 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.06 -0.16 0.05 0.00 0.00 -0.07 0.08 0.02 2 6 -0.04 0.00 -0.05 0.11 -0.04 -0.08 -0.08 -0.01 -0.04 3 6 -0.10 0.04 0.00 0.05 -0.07 0.03 0.03 -0.05 0.02 4 6 -0.06 -0.02 -0.02 -0.17 0.02 0.13 0.16 0.03 -0.03 5 1 -0.09 0.05 -0.06 0.20 -0.10 0.00 0.09 -0.08 0.08 6 1 -0.14 0.01 0.04 0.05 -0.03 -0.05 -0.18 0.04 -0.08 7 8 0.12 -0.04 0.20 0.00 0.07 0.02 0.02 -0.01 0.01 8 16 0.01 0.09 0.03 -0.02 0.14 -0.11 0.00 0.02 0.05 9 8 0.00 -0.08 0.00 -0.12 -0.04 0.12 0.03 0.00 -0.04 10 1 -0.05 -0.02 -0.03 -0.51 0.10 0.30 0.42 0.02 -0.08 11 1 0.63 -0.12 -0.34 0.04 0.04 -0.01 -0.18 0.16 0.06 12 6 -0.11 0.02 -0.05 0.02 -0.13 -0.01 -0.06 -0.12 -0.06 13 6 -0.07 0.00 -0.03 0.11 -0.16 -0.03 -0.06 -0.11 -0.10 14 6 -0.09 -0.12 -0.03 -0.05 0.11 0.00 -0.13 0.07 -0.02 15 1 -0.18 -0.23 -0.05 0.12 0.32 0.04 0.03 0.26 -0.04 16 1 0.03 -0.17 0.01 -0.29 0.19 -0.01 -0.37 0.13 0.05 17 6 0.04 0.08 0.02 0.11 -0.16 0.02 0.12 0.03 0.07 18 1 0.16 0.03 0.05 0.14 -0.17 0.01 0.37 -0.09 0.20 19 1 0.04 0.22 0.03 0.08 -0.15 0.10 0.11 0.33 0.13 10 11 12 A A A Frequencies -- 445.8204 470.3942 529.7890 Red. masses -- 3.3187 3.8551 3.1613 Frc consts -- 0.3886 0.5026 0.5228 IR Inten -- 15.2062 4.2986 20.8786 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.01 -0.01 0.12 0.12 0.05 0.03 -0.01 0.18 2 6 -0.04 -0.03 -0.06 0.03 0.08 0.09 -0.05 -0.09 0.12 3 6 0.03 0.02 -0.02 0.02 0.04 -0.14 0.00 0.14 0.04 4 6 0.02 -0.04 -0.02 -0.09 0.22 -0.07 0.05 0.02 0.05 5 1 0.03 0.04 -0.11 0.05 -0.01 0.01 0.05 0.12 0.04 6 1 0.02 -0.04 -0.09 -0.01 0.14 -0.06 -0.01 -0.08 0.05 7 8 0.12 -0.03 0.04 0.05 -0.08 -0.13 0.06 0.05 0.03 8 16 0.06 0.02 -0.10 -0.04 -0.06 0.08 0.05 -0.03 -0.14 9 8 0.02 -0.03 0.02 0.01 0.02 -0.03 -0.01 -0.02 0.03 10 1 0.06 -0.05 -0.04 -0.32 0.22 -0.01 0.16 -0.07 -0.12 11 1 -0.28 0.06 0.06 0.21 0.01 0.03 0.05 -0.03 0.17 12 6 -0.08 -0.03 0.21 -0.05 -0.04 -0.05 -0.07 0.04 -0.13 13 6 -0.14 -0.01 0.21 -0.01 -0.11 0.17 -0.03 -0.02 0.05 14 6 -0.02 0.03 -0.04 -0.07 -0.02 -0.02 -0.10 -0.02 -0.01 15 1 -0.06 0.01 0.21 -0.18 -0.08 0.47 -0.15 -0.06 0.02 16 1 0.08 0.12 -0.53 0.02 0.07 -0.48 -0.09 -0.04 0.06 17 6 0.00 0.05 -0.04 0.08 -0.08 -0.01 -0.01 -0.02 -0.01 18 1 0.24 0.09 -0.48 0.13 -0.08 -0.06 -0.23 -0.08 0.51 19 1 -0.08 0.09 0.19 0.13 -0.04 -0.13 0.21 0.04 -0.58 13 14 15 A A A Frequencies -- 560.0552 609.5984 615.4468 Red. masses -- 2.6972 2.2272 1.6020 Frc consts -- 0.4984 0.4876 0.3575 IR Inten -- 8.0608 10.8571 7.3516 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 0.07 -0.09 0.03 -0.12 0.02 -0.02 0.05 2 6 0.15 0.02 0.01 0.03 0.12 -0.01 -0.01 -0.06 -0.01 3 6 -0.11 0.07 -0.03 -0.07 -0.09 0.00 0.03 0.04 0.03 4 6 0.07 0.03 -0.10 0.00 -0.02 -0.07 0.03 -0.03 0.06 5 1 -0.19 0.08 0.00 0.00 -0.07 -0.11 0.07 0.03 0.02 6 1 0.17 0.01 0.02 0.05 0.10 -0.01 -0.02 -0.06 0.00 7 8 0.00 -0.06 0.08 -0.03 0.10 0.14 0.00 0.09 0.03 8 16 -0.01 0.04 -0.01 -0.01 -0.03 -0.01 -0.02 -0.04 0.00 9 8 -0.03 0.00 0.03 -0.02 0.00 0.00 -0.02 0.00 -0.01 10 1 0.32 -0.04 -0.26 0.22 0.02 -0.06 0.06 -0.05 0.01 11 1 -0.27 -0.02 0.17 -0.12 -0.02 -0.08 0.09 0.02 0.00 12 6 -0.10 0.06 -0.01 0.04 -0.02 0.01 0.03 0.02 -0.10 13 6 0.16 -0.02 -0.03 0.05 -0.02 0.03 0.01 0.02 -0.10 14 6 -0.08 -0.05 -0.03 0.04 -0.01 0.01 0.00 0.01 0.01 15 1 -0.18 -0.19 -0.17 -0.05 -0.07 0.40 -0.15 -0.08 0.60 16 1 0.08 -0.13 0.07 0.15 0.06 -0.38 0.11 0.10 -0.48 17 6 0.05 -0.11 0.01 0.05 -0.04 0.01 -0.02 0.01 0.00 18 1 0.00 -0.01 -0.34 -0.13 -0.09 0.45 0.11 0.05 -0.29 19 1 -0.10 -0.37 0.36 0.23 0.00 -0.44 -0.17 -0.03 0.39 16 17 18 A A A Frequencies -- 629.4474 699.5096 752.8486 Red. masses -- 2.6605 3.4246 4.6438 Frc consts -- 0.6210 0.9873 1.5507 IR Inten -- 58.0920 41.8635 4.2432 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 -0.04 0.02 0.01 0.00 -0.01 0.05 2 6 -0.04 0.06 0.08 -0.13 0.15 0.23 -0.06 0.07 0.15 3 6 0.03 0.02 -0.04 -0.08 -0.11 0.03 0.02 0.03 -0.02 4 6 -0.04 0.03 -0.06 -0.06 0.02 -0.02 -0.05 0.03 -0.02 5 1 0.20 0.04 -0.24 -0.10 -0.14 0.12 0.05 0.05 -0.11 6 1 -0.02 0.06 0.02 -0.25 0.12 0.34 -0.19 0.05 0.26 7 8 0.11 0.19 0.07 -0.09 -0.09 0.00 0.08 -0.03 -0.07 8 16 -0.04 -0.12 -0.02 0.08 0.04 -0.10 0.01 -0.02 -0.03 9 8 -0.05 -0.01 -0.02 0.04 -0.01 0.02 -0.01 0.00 0.00 10 1 -0.02 0.02 -0.07 0.27 0.02 -0.08 -0.09 0.00 -0.06 11 1 0.11 -0.09 -0.04 0.30 -0.21 -0.08 0.31 -0.19 -0.05 12 6 0.01 -0.03 0.01 0.09 -0.03 -0.11 -0.11 -0.07 0.35 13 6 0.00 -0.02 0.04 -0.01 -0.02 0.02 0.12 0.04 -0.34 14 6 0.01 0.00 0.00 0.05 -0.01 0.02 -0.02 0.00 -0.03 15 1 0.17 0.13 -0.46 0.08 0.04 0.14 -0.02 0.00 -0.01 16 1 -0.17 -0.06 0.47 -0.03 0.01 0.05 0.09 0.07 -0.45 17 6 0.02 -0.02 0.00 0.01 0.00 0.01 -0.02 0.00 0.03 18 1 0.19 0.02 -0.32 0.24 0.02 -0.33 -0.10 -0.07 0.41 19 1 -0.10 -0.02 0.32 -0.12 0.04 0.38 -0.03 0.07 0.06 19 20 21 A A A Frequencies -- 819.6250 841.1199 860.2786 Red. masses -- 2.2682 3.9883 1.9089 Frc consts -- 0.8978 1.6625 0.8323 IR Inten -- 11.3400 4.8892 7.4159 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.03 -0.07 -0.15 0.00 -0.19 0.04 -0.02 -0.06 2 6 0.06 0.13 0.10 -0.04 0.13 0.01 -0.09 0.03 0.02 3 6 0.08 -0.08 0.02 0.08 0.13 0.11 -0.01 0.13 0.01 4 6 0.11 -0.07 0.01 -0.03 -0.16 0.20 0.08 -0.03 -0.03 5 1 0.14 -0.10 0.04 0.03 0.15 0.08 -0.22 0.17 0.02 6 1 0.07 0.07 0.22 -0.04 0.11 0.09 -0.34 0.06 0.12 7 8 0.00 0.00 0.00 0.08 -0.01 -0.15 -0.03 -0.02 0.03 8 16 0.00 -0.01 -0.01 -0.01 -0.02 0.02 0.01 -0.01 -0.01 9 8 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 10 1 -0.51 0.09 0.37 0.43 -0.12 0.16 -0.51 0.01 0.13 11 1 -0.48 -0.01 0.20 0.31 0.09 -0.41 -0.39 0.10 0.11 12 6 -0.07 -0.04 -0.06 -0.06 0.07 -0.04 0.03 0.08 0.01 13 6 0.02 0.08 0.00 0.07 -0.04 0.06 -0.02 -0.10 -0.03 14 6 -0.13 -0.04 -0.04 -0.09 0.03 -0.02 0.06 0.06 0.03 15 1 -0.13 -0.03 0.01 -0.24 -0.17 -0.07 -0.05 -0.08 -0.02 16 1 -0.21 -0.01 -0.07 0.11 -0.06 0.05 0.27 -0.02 0.07 17 6 -0.02 0.08 0.00 0.09 -0.08 0.03 0.01 -0.11 -0.01 18 1 -0.16 0.15 -0.08 -0.03 -0.03 -0.04 0.30 -0.22 0.07 19 1 -0.04 -0.05 0.02 0.10 -0.27 -0.03 0.01 0.15 0.05 22 23 24 A A A Frequencies -- 930.1346 947.8174 965.4474 Red. masses -- 1.7858 1.5816 1.5877 Frc consts -- 0.9103 0.8371 0.8719 IR Inten -- 7.6606 4.3744 1.9387 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.03 0.04 -0.02 0.01 0.14 -0.01 -0.06 2 6 0.07 0.07 0.00 0.11 0.06 0.02 -0.06 -0.03 0.01 3 6 0.00 0.17 0.03 0.00 -0.05 0.01 -0.03 -0.02 0.01 4 6 -0.04 -0.03 0.02 -0.05 -0.01 0.04 -0.12 0.03 0.05 5 1 -0.13 0.16 0.07 0.08 -0.06 -0.02 0.02 -0.02 -0.01 6 1 0.13 0.03 0.03 0.25 0.02 -0.04 -0.26 0.00 0.12 7 8 -0.02 -0.02 0.00 0.02 0.01 -0.03 0.03 0.01 -0.03 8 16 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 9 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 10 1 0.10 -0.16 -0.21 0.30 -0.04 -0.06 0.49 -0.03 -0.16 11 1 -0.16 -0.06 0.06 -0.14 -0.09 0.12 -0.64 0.18 0.26 12 6 0.02 -0.05 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 13 6 -0.02 0.00 0.00 -0.04 0.00 -0.01 0.01 0.00 -0.01 14 6 0.04 -0.13 -0.01 -0.03 0.06 0.00 0.01 0.01 0.01 15 1 0.42 0.40 0.18 -0.20 -0.18 -0.08 0.00 -0.01 -0.01 16 1 -0.54 0.12 -0.12 0.24 -0.06 0.06 0.04 0.00 -0.01 17 6 -0.04 -0.01 -0.02 -0.12 -0.05 -0.05 0.04 0.03 0.02 18 1 0.13 -0.07 0.05 0.42 -0.24 0.13 -0.17 0.10 -0.06 19 1 -0.03 0.19 0.00 -0.10 0.57 0.03 0.03 -0.22 -0.01 25 26 27 A A A Frequencies -- 1027.2388 1030.3156 1041.7680 Red. masses -- 3.5196 1.3597 1.3570 Frc consts -- 2.1882 0.8504 0.8677 IR Inten -- 105.1321 35.1964 108.4089 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 2 6 0.02 0.07 -0.04 -0.01 0.00 0.01 0.01 0.00 -0.01 3 6 0.29 0.11 -0.15 -0.01 0.00 0.00 0.02 0.01 0.01 4 6 -0.07 0.00 0.01 0.00 -0.01 0.00 -0.01 0.01 -0.01 5 1 0.52 -0.07 0.03 -0.02 0.00 0.00 0.06 -0.03 0.11 6 1 -0.17 0.07 0.10 0.06 0.02 -0.10 -0.03 -0.02 0.08 7 8 -0.18 -0.08 0.15 0.00 0.00 0.00 -0.01 0.00 0.01 8 16 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.13 -0.27 -0.45 -0.01 0.00 0.01 0.00 -0.01 -0.04 11 1 0.09 -0.07 -0.03 -0.02 0.00 0.01 0.01 -0.04 -0.01 12 6 -0.01 -0.05 0.01 0.01 0.00 -0.02 0.01 0.00 -0.05 13 6 -0.03 -0.01 0.00 -0.02 -0.01 0.05 0.00 0.00 -0.01 14 6 -0.03 0.07 -0.02 -0.01 -0.01 0.05 -0.04 -0.02 0.15 15 1 -0.20 -0.16 -0.05 0.06 0.04 -0.20 0.15 0.10 -0.63 16 1 0.19 -0.06 0.15 0.05 0.04 -0.20 0.19 0.10 -0.62 17 6 0.03 0.03 -0.01 0.06 0.02 -0.15 -0.02 0.00 0.04 18 1 -0.14 0.06 0.06 -0.24 -0.08 0.60 0.07 0.03 -0.19 19 1 -0.01 -0.11 0.05 -0.24 -0.08 0.61 0.07 0.03 -0.19 28 29 30 A A A Frequencies -- 1069.3969 1076.7253 1086.3152 Red. masses -- 1.7470 4.3298 1.5973 Frc consts -- 1.1771 2.9575 1.1106 IR Inten -- 36.5562 181.6640 52.2790 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.09 -0.03 0.03 -0.02 -0.02 0.03 -0.02 2 6 0.03 -0.08 0.00 0.06 -0.08 -0.02 0.06 -0.05 -0.02 3 6 0.03 0.05 0.14 0.00 -0.04 -0.06 0.01 -0.01 -0.07 4 6 -0.03 0.07 -0.13 0.01 0.03 0.03 0.02 0.03 0.03 5 1 0.24 -0.19 0.70 -0.15 0.01 -0.04 0.00 0.06 -0.26 6 1 0.04 -0.21 0.36 -0.23 -0.21 0.65 -0.27 -0.21 0.75 7 8 0.03 0.01 -0.01 0.00 0.00 0.00 -0.02 0.00 0.02 8 16 -0.01 0.00 0.00 0.17 -0.02 0.05 -0.06 -0.01 -0.02 9 8 0.01 0.00 0.00 -0.35 0.04 -0.11 0.12 -0.01 0.04 10 1 -0.03 0.11 -0.05 0.17 0.18 0.22 0.14 0.15 0.19 11 1 -0.05 -0.33 0.00 0.09 0.20 -0.11 0.07 0.27 -0.12 12 6 0.00 -0.02 0.01 -0.02 0.03 0.00 -0.01 0.03 0.00 13 6 -0.01 0.00 0.01 0.03 0.03 0.04 0.01 0.02 0.03 14 6 0.00 0.02 -0.02 0.00 -0.03 -0.01 0.00 -0.02 0.00 15 1 -0.07 -0.05 0.10 0.05 0.05 0.03 0.05 0.05 -0.01 16 1 0.05 -0.03 0.10 -0.13 0.02 -0.01 -0.09 0.02 -0.02 17 6 0.00 0.00 -0.02 -0.04 -0.01 -0.04 -0.02 -0.01 -0.02 18 1 -0.02 -0.01 0.06 0.10 -0.08 0.11 0.05 -0.05 0.08 19 1 -0.03 0.01 0.05 -0.05 0.19 0.05 -0.03 0.10 0.04 31 32 33 A A A Frequencies -- 1115.4377 1146.6176 1192.4294 Red. masses -- 1.7663 1.1701 1.2254 Frc consts -- 1.2948 0.9064 1.0266 IR Inten -- 89.1145 1.9860 3.2902 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.11 0.01 -0.01 0.00 0.00 0.00 0.00 2 6 -0.11 -0.10 0.12 -0.06 0.02 0.01 -0.01 -0.01 -0.01 3 6 0.07 0.03 -0.04 -0.07 -0.01 -0.03 -0.08 0.03 0.05 4 6 -0.01 0.03 -0.01 0.02 -0.01 0.02 0.02 -0.01 -0.01 5 1 0.08 0.05 -0.16 0.25 -0.17 0.24 0.85 -0.11 -0.35 6 1 0.72 -0.24 -0.21 0.27 -0.13 0.13 -0.22 0.10 -0.12 7 8 -0.05 -0.03 0.04 0.01 0.00 -0.01 -0.01 -0.04 -0.01 8 16 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.01 9 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 10 1 0.20 0.28 0.32 -0.25 -0.29 -0.39 0.00 0.06 0.09 11 1 -0.11 0.08 -0.05 0.01 0.63 -0.17 -0.03 -0.12 0.04 12 6 -0.02 0.03 0.01 0.00 -0.03 0.00 -0.01 0.04 -0.01 13 6 0.04 0.02 -0.02 0.05 0.03 0.02 0.04 0.02 0.02 14 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 15 1 0.04 0.04 0.00 -0.01 -0.01 0.00 0.09 0.08 0.04 16 1 -0.07 0.02 -0.03 0.02 -0.01 0.01 -0.02 0.00 -0.01 17 6 -0.01 -0.03 0.01 -0.01 -0.01 0.00 -0.01 -0.02 -0.01 18 1 0.13 -0.07 -0.02 0.07 -0.04 0.02 0.06 -0.04 0.02 19 1 0.00 0.01 0.00 0.00 0.05 0.01 0.00 0.05 0.01 34 35 36 A A A Frequencies -- 1198.2658 1229.9204 1262.9746 Red. masses -- 1.9600 2.0923 1.8202 Frc consts -- 1.6581 1.8648 1.7106 IR Inten -- 21.0907 8.1234 42.6274 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.02 0.01 0.04 -0.01 -0.04 0.02 -0.07 2 6 -0.05 -0.02 -0.01 -0.04 -0.03 -0.02 0.13 -0.11 0.16 3 6 0.09 -0.09 -0.07 0.14 -0.10 0.21 0.02 0.03 0.04 4 6 -0.02 -0.02 -0.01 -0.04 0.05 -0.07 -0.02 -0.01 -0.05 5 1 -0.04 -0.22 0.57 -0.19 0.23 -0.59 -0.06 0.06 -0.02 6 1 -0.41 0.23 -0.34 -0.01 -0.05 0.06 -0.41 0.28 -0.42 7 8 0.00 0.03 0.02 -0.01 -0.02 -0.02 -0.01 -0.01 0.01 8 16 -0.01 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 9 8 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 10 1 0.08 0.03 0.06 -0.22 -0.27 -0.51 0.00 0.02 -0.01 11 1 0.01 0.03 -0.01 0.00 0.06 -0.02 0.02 0.53 -0.22 12 6 -0.06 0.17 0.02 -0.02 0.08 -0.02 0.02 -0.06 -0.01 13 6 0.11 0.06 0.04 0.04 0.03 0.03 0.00 -0.01 0.00 14 6 -0.01 -0.07 -0.02 -0.03 -0.02 -0.01 -0.01 0.02 0.00 15 1 0.10 0.11 0.04 -0.07 -0.05 0.00 -0.04 -0.04 -0.01 16 1 -0.30 0.06 -0.05 -0.20 0.05 -0.06 0.07 -0.02 0.01 17 6 -0.02 -0.05 -0.01 -0.01 -0.02 -0.01 -0.02 0.02 -0.01 18 1 0.21 -0.13 0.06 0.12 -0.07 0.04 -0.22 0.12 -0.08 19 1 0.00 0.11 0.00 0.00 0.00 0.00 -0.04 0.29 0.04 37 38 39 A A A Frequencies -- 1311.2728 1313.5498 1330.7000 Red. masses -- 2.1566 2.4759 1.2067 Frc consts -- 2.1848 2.5170 1.2589 IR Inten -- 13.3464 7.9847 18.7075 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.13 0.11 -0.02 0.09 -0.08 -0.01 0.01 -0.02 2 6 0.03 0.10 -0.02 0.10 -0.04 0.10 0.05 -0.02 0.04 3 6 0.05 -0.01 0.08 0.01 -0.08 -0.04 -0.02 0.01 -0.01 4 6 -0.07 -0.03 -0.15 0.04 0.01 0.09 0.01 0.00 0.01 5 1 0.10 0.00 0.00 0.12 -0.11 0.05 0.07 -0.03 0.02 6 1 0.16 0.00 0.06 0.11 -0.03 0.02 -0.07 0.05 -0.06 7 8 0.00 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 8 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 10 1 0.19 0.28 0.34 -0.16 -0.27 -0.33 -0.01 -0.02 -0.02 11 1 0.07 0.62 -0.14 -0.01 -0.15 0.01 0.00 0.04 -0.02 12 6 -0.04 0.08 0.00 -0.08 0.17 0.01 0.03 0.01 0.01 13 6 -0.10 -0.06 -0.04 -0.15 -0.10 -0.07 -0.07 0.01 -0.02 14 6 0.00 -0.01 0.00 0.00 -0.03 -0.01 0.04 0.01 0.01 15 1 0.17 0.21 0.09 0.39 0.47 0.18 -0.24 -0.33 -0.12 16 1 0.17 -0.05 0.03 0.34 -0.12 0.07 -0.39 0.16 -0.08 17 6 0.02 0.02 0.01 0.02 0.01 0.01 -0.02 0.05 0.00 18 1 0.09 -0.04 0.04 -0.01 0.00 0.00 0.46 -0.17 0.16 19 1 0.02 -0.30 -0.04 0.00 -0.25 -0.02 -0.01 -0.57 -0.08 40 41 42 A A A Frequencies -- 1350.1355 1734.1887 1790.5245 Red. masses -- 1.4312 8.5860 9.7870 Frc consts -- 1.5371 15.2137 18.4868 IR Inten -- 48.3901 12.5685 9.0910 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.15 0.55 0.12 0.01 -0.02 0.00 2 6 -0.01 -0.02 0.00 -0.01 -0.05 -0.01 0.05 -0.02 0.02 3 6 0.01 0.02 0.01 0.02 0.04 0.00 -0.01 -0.01 -0.01 4 6 0.00 0.00 0.00 -0.17 -0.52 -0.21 0.00 0.01 0.00 5 1 -0.14 0.06 -0.03 0.07 -0.09 0.19 0.02 -0.03 -0.01 6 1 -0.16 0.06 -0.07 0.07 -0.08 0.22 -0.10 0.04 -0.05 7 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 8 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 0.00 0.05 -0.22 0.22 0.00 0.01 -0.01 11 1 -0.01 -0.04 0.01 0.11 0.02 0.30 0.00 0.02 0.00 12 6 -0.01 -0.11 -0.02 0.01 -0.01 0.00 0.23 0.00 0.07 13 6 0.07 0.09 0.04 0.00 0.02 0.00 -0.37 0.53 -0.08 14 6 -0.07 0.00 -0.02 -0.01 0.00 0.00 -0.20 -0.04 -0.06 15 1 0.23 0.34 0.12 0.00 0.00 0.00 -0.08 0.08 -0.01 16 1 0.51 -0.21 0.10 0.00 0.00 0.00 0.01 -0.12 -0.02 17 6 -0.05 0.04 -0.01 0.00 -0.01 0.00 0.29 -0.43 0.06 18 1 0.47 -0.17 0.16 0.00 -0.01 0.00 -0.10 -0.25 -0.08 19 1 -0.02 -0.37 -0.06 0.00 0.01 0.00 0.26 0.01 0.10 43 44 45 A A A Frequencies -- 1804.6646 2706.4369 2719.7207 Red. masses -- 9.9179 1.0677 1.0704 Frc consts -- 19.0310 4.6079 4.6650 IR Inten -- 0.7736 56.6240 42.8482 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 2 6 -0.03 0.00 -0.01 0.00 0.00 0.00 -0.02 -0.06 -0.02 3 6 -0.04 0.02 -0.01 -0.02 -0.07 -0.02 0.00 0.00 0.00 4 6 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 5 1 0.09 -0.02 0.02 0.26 0.91 0.27 -0.01 -0.05 -0.01 6 1 0.03 -0.05 0.01 0.02 0.05 0.02 0.28 0.85 0.30 7 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.02 -0.01 0.00 -0.05 0.03 0.00 0.02 -0.01 11 1 -0.01 -0.01 -0.01 0.01 0.01 0.02 -0.05 -0.03 -0.10 12 6 0.60 0.20 0.19 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.09 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.48 -0.13 -0.15 0.00 0.01 0.00 0.00 0.00 0.00 15 1 -0.21 0.19 -0.03 0.05 -0.03 0.01 0.02 -0.02 0.00 16 1 -0.09 -0.26 -0.07 -0.03 -0.08 -0.02 -0.01 -0.02 0.00 17 6 -0.09 0.16 -0.02 0.00 0.00 0.00 0.02 0.01 0.01 18 1 0.00 0.10 0.01 0.00 0.00 0.00 -0.06 -0.20 -0.05 19 1 -0.09 0.00 -0.03 -0.01 0.00 0.00 -0.17 0.01 -0.06 46 47 48 A A A Frequencies -- 2723.8262 2728.9391 2756.3034 Red. masses -- 1.0943 1.0935 1.0730 Frc consts -- 4.7834 4.7980 4.8028 IR Inten -- 85.4885 70.0158 107.4262 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 -0.03 -0.02 -0.06 2 6 0.00 0.01 0.00 0.00 0.02 0.01 0.00 -0.01 -0.01 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 5 1 -0.02 -0.10 -0.03 0.01 0.03 0.01 0.00 0.00 0.00 6 1 -0.03 -0.09 -0.03 -0.08 -0.24 -0.09 0.03 0.09 0.03 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 -0.01 0.00 0.00 0.00 -0.04 0.33 -0.21 11 1 0.01 0.00 0.01 0.02 0.01 0.04 0.38 0.22 0.79 12 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 14 6 -0.03 0.08 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 15 1 0.55 -0.43 0.07 -0.11 0.08 -0.01 0.00 0.00 0.00 16 1 -0.22 -0.60 -0.16 0.05 0.13 0.04 0.00 0.01 0.00 17 6 0.01 0.01 0.01 0.06 0.04 0.03 0.00 0.00 0.00 18 1 -0.03 -0.11 -0.03 -0.17 -0.59 -0.14 0.00 -0.01 0.00 19 1 -0.13 0.01 -0.05 -0.64 0.05 -0.25 0.02 0.00 0.01 49 50 51 A A A Frequencies -- 2773.3103 2781.1877 2789.6658 Red. masses -- 1.0809 1.0553 1.0549 Frc consts -- 4.8983 4.8095 4.8367 IR Inten -- 153.5017 176.6830 144.9848 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.03 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 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.06 0.04 0.00 -0.01 0.00 0.00 0.01 0.00 5 1 0.02 0.05 0.02 0.01 0.03 0.01 -0.01 -0.02 -0.01 6 1 -0.02 -0.05 -0.02 0.00 0.01 0.00 0.01 0.04 0.01 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.08 0.76 -0.49 -0.01 0.06 -0.04 0.01 -0.06 0.04 11 1 -0.16 -0.09 -0.34 -0.01 -0.01 -0.02 0.02 0.01 0.05 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 0.00 0.00 -0.05 -0.02 -0.02 0.03 0.01 0.01 15 1 -0.06 0.05 -0.01 0.45 -0.39 0.05 -0.25 0.21 -0.03 16 1 -0.02 -0.07 -0.02 0.17 0.59 0.15 -0.09 -0.31 -0.08 17 6 0.00 0.00 0.00 0.02 -0.03 0.00 0.03 -0.05 0.01 18 1 0.01 0.03 0.01 0.11 0.32 0.09 0.21 0.58 0.16 19 1 -0.03 0.00 -0.01 -0.29 0.00 -0.12 -0.56 0.00 -0.22 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 16 and mass 31.97207 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1083.819851841.561542089.42192 X 0.99940 -0.01034 0.03309 Y 0.01008 0.99992 0.00787 Z -0.03316 -0.00753 0.99942 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07992 0.04703 0.04145 Rotational constants (GHZ): 1.66517 0.98001 0.86375 Zero-point vibrational energy 353084.5 (Joules/Mol) 84.38922 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 88.96 165.29 249.18 312.50 415.13 (Kelvin) 432.29 502.28 521.34 567.47 641.44 676.79 762.25 805.79 877.08 885.49 905.63 1006.44 1083.18 1179.26 1210.18 1237.75 1338.25 1363.70 1389.06 1477.97 1482.39 1498.87 1538.62 1549.17 1562.96 1604.86 1649.72 1715.64 1724.04 1769.58 1817.14 1886.63 1889.90 1914.58 1942.54 2495.11 2576.16 2596.51 3893.95 3913.07 3918.97 3926.33 3965.70 3990.17 4001.50 4013.70 Zero-point correction= 0.134483 (Hartree/Particle) Thermal correction to Energy= 0.144076 Thermal correction to Enthalpy= 0.145020 Thermal correction to Gibbs Free Energy= 0.099703 Sum of electronic and zero-point Energies= 0.100395 Sum of electronic and thermal Energies= 0.109988 Sum of electronic and thermal Enthalpies= 0.110932 Sum of electronic and thermal Free Energies= 0.065615 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.409 37.981 95.378 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.812 Vibrational 88.631 32.019 24.300 Vibration 1 0.597 1.973 4.398 Vibration 2 0.608 1.937 3.185 Vibration 3 0.627 1.875 2.401 Vibration 4 0.646 1.815 1.982 Vibration 5 0.685 1.695 1.483 Vibration 6 0.693 1.673 1.414 Vibration 7 0.726 1.577 1.170 Vibration 8 0.736 1.550 1.112 Vibration 9 0.761 1.482 0.983 Vibration 10 0.805 1.370 0.809 Vibration 11 0.827 1.316 0.736 Vibration 12 0.885 1.184 0.588 Vibration 13 0.916 1.118 0.524 Vibration 14 0.969 1.011 0.433 Vibration 15 0.975 0.999 0.424 Q Log10(Q) Ln(Q) Total Bot 0.138043D-45 -45.859984 -105.596516 Total V=0 0.994647D+16 15.997669 36.835994 Vib (Bot) 0.220582D-59 -59.656429 -137.364005 Vib (Bot) 1 0.333898D+01 0.523614 1.205666 Vib (Bot) 2 0.178088D+01 0.250634 0.577106 Vib (Bot) 3 0.116238D+01 0.065350 0.150473 Vib (Bot) 4 0.911769D+00 -0.040115 -0.092368 Vib (Bot) 5 0.663323D+00 -0.178275 -0.410493 Vib (Bot) 6 0.632804D+00 -0.198731 -0.457594 Vib (Bot) 7 0.528801D+00 -0.276707 -0.637142 Vib (Bot) 8 0.505043D+00 -0.296671 -0.683111 Vib (Bot) 9 0.453746D+00 -0.343187 -0.790218 Vib (Bot) 10 0.385957D+00 -0.413461 -0.952029 Vib (Bot) 11 0.358462D+00 -0.445557 -1.025934 Vib (Bot) 12 0.301932D+00 -0.520090 -1.197553 Vib (Bot) 13 0.277498D+00 -0.556740 -1.281942 Vib (Bot) 14 0.242527D+00 -0.615241 -1.416644 Vib (Bot) 15 0.238758D+00 -0.622042 -1.432304 Vib (V=0) 0.158936D+03 2.201224 5.068505 Vib (V=0) 1 0.387621D+01 0.588407 1.354858 Vib (V=0) 2 0.234974D+01 0.371019 0.854303 Vib (V=0) 3 0.176536D+01 0.246833 0.568355 Vib (V=0) 4 0.153987D+01 0.187483 0.431696 Vib (V=0) 5 0.133066D+01 0.124067 0.285676 Vib (V=0) 6 0.130650D+01 0.116109 0.267351 Vib (V=0) 7 0.122776D+01 0.089113 0.205189 Vib (V=0) 8 0.121068D+01 0.083030 0.191184 Vib (V=0) 9 0.117519D+01 0.070109 0.161432 Vib (V=0) 10 0.113164D+01 0.053706 0.123664 Vib (V=0) 11 0.111522D+01 0.047360 0.109051 Vib (V=0) 12 0.108409D+01 0.035066 0.080742 Vib (V=0) 13 0.107184D+01 0.030131 0.069380 Vib (V=0) 14 0.105572D+01 0.023547 0.054218 Vib (V=0) 15 0.105408D+01 0.022874 0.052669 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.731023D+06 5.863931 13.502200 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012787 0.000029100 -0.000019128 2 6 0.000017391 -0.000037116 0.000012753 3 6 0.000015480 -0.000043346 0.000007009 4 6 0.000002378 -0.000022268 0.000018660 5 1 -0.000022210 0.000009441 0.000014971 6 1 0.000006204 0.000044481 0.000003988 7 8 0.000040945 -0.000032911 -0.000021832 8 16 -0.000099785 0.000003657 0.000011718 9 8 0.000028532 0.000031033 0.000047149 10 1 0.000010615 0.000009151 -0.000004908 11 1 0.000017096 0.000019957 0.000003060 12 6 0.000048924 -0.000017738 0.000049337 13 6 -0.000015699 0.000023381 0.000014512 14 6 0.000014855 -0.000058588 -0.000100954 15 1 -0.000018579 0.000013207 0.000004960 16 1 -0.000002258 -0.000003550 0.000020771 17 6 -0.000072291 0.000043065 -0.000073976 18 1 0.000008537 0.000009150 0.000015175 19 1 0.000007079 -0.000020108 -0.000003266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100954 RMS 0.000032909 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000089973 RMS 0.000021318 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 --- 0.00237 0.00775 0.01019 0.01109 0.01397 Eigenvalues --- 0.01811 0.01991 0.02063 0.02278 0.02931 Eigenvalues --- 0.03438 0.03846 0.04410 0.04496 0.04932 Eigenvalues --- 0.05570 0.05672 0.08163 0.08477 0.08555 Eigenvalues --- 0.08650 0.09525 0.09725 0.09956 0.10557 Eigenvalues --- 0.10641 0.10685 0.13680 0.14404 0.14865 Eigenvalues --- 0.15876 0.16362 0.19891 0.25075 0.25897 Eigenvalues --- 0.26170 0.26821 0.26903 0.27137 0.27826 Eigenvalues --- 0.28044 0.28220 0.30533 0.32652 0.34450 Eigenvalues --- 0.36075 0.43416 0.48646 0.64695 0.77151 Eigenvalues --- 0.78129 Angle between quadratic step and forces= 74.81 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00063391 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82304 -0.00003 0.00000 -0.00006 -0.00006 2.82298 R2 2.53827 -0.00003 0.00000 -0.00004 -0.00004 2.53823 R3 2.04819 -0.00003 0.00000 -0.00008 -0.00008 2.04811 R4 2.08762 -0.00004 0.00000 -0.00016 -0.00016 2.08746 R5 3.55454 -0.00005 0.00000 -0.00010 -0.00010 3.55444 R6 2.84736 -0.00005 0.00000 -0.00007 -0.00007 2.84728 R7 2.84941 -0.00003 0.00000 -0.00005 -0.00005 2.84936 R8 2.09376 0.00002 0.00000 0.00006 0.00006 2.09383 R9 2.73368 0.00000 0.00000 0.00005 0.00005 2.73373 R10 2.89139 -0.00003 0.00000 -0.00004 -0.00004 2.89135 R11 2.04078 -0.00001 0.00000 -0.00002 -0.00002 2.04077 R12 3.20696 -0.00006 0.00000 -0.00024 -0.00024 3.20672 R13 2.75207 -0.00006 0.00000 -0.00012 -0.00012 2.75194 R14 2.80714 -0.00008 0.00000 -0.00022 -0.00022 2.80692 R15 2.51892 -0.00009 0.00000 -0.00012 -0.00012 2.51880 R16 2.52456 -0.00009 0.00000 -0.00011 -0.00011 2.52445 R17 2.04389 -0.00001 0.00000 -0.00001 -0.00001 2.04388 R18 2.04358 0.00000 0.00000 0.00001 0.00001 2.04359 R19 2.04051 -0.00001 0.00000 0.00000 0.00000 2.04051 R20 2.04236 -0.00001 0.00000 -0.00002 -0.00002 2.04233 A1 2.02697 0.00001 0.00000 0.00001 0.00001 2.02699 A2 2.06985 -0.00001 0.00000 -0.00003 -0.00003 2.06983 A3 2.18566 0.00000 0.00000 0.00002 0.00002 2.18568 A4 1.97833 0.00001 0.00000 0.00027 0.00027 1.97860 A5 1.82096 -0.00001 0.00000 -0.00017 -0.00017 1.82079 A6 1.94073 0.00000 0.00000 -0.00009 -0.00009 1.94064 A7 1.92656 0.00000 0.00000 -0.00003 -0.00003 1.92654 A8 1.98313 0.00000 0.00000 -0.00008 -0.00008 1.98305 A9 1.79832 -0.00001 0.00000 0.00006 0.00006 1.79838 A10 2.00675 -0.00001 0.00000 -0.00021 -0.00021 2.00654 A11 1.90236 0.00001 0.00000 -0.00001 -0.00001 1.90235 A12 1.89143 0.00000 0.00000 0.00022 0.00022 1.89165 A13 1.80263 0.00001 0.00000 0.00024 0.00024 1.80287 A14 1.99802 0.00000 0.00000 -0.00008 -0.00008 1.99794 A15 1.85273 -0.00001 0.00000 -0.00017 -0.00017 1.85256 A16 2.00907 -0.00001 0.00000 0.00002 0.00002 2.00909 A17 2.19457 0.00002 0.00000 0.00010 0.00010 2.19467 A18 2.07915 -0.00001 0.00000 -0.00013 -0.00013 2.07902 A19 2.04373 -0.00002 0.00000 -0.00020 -0.00020 2.04353 A20 1.68726 0.00002 0.00000 0.00023 0.00023 1.68749 A21 1.86125 0.00001 0.00000 0.00006 0.00006 1.86131 A22 1.94736 0.00000 0.00000 0.00001 0.00001 1.94737 A23 1.95362 0.00000 0.00000 0.00003 0.00003 1.95365 A24 2.13670 -0.00002 0.00000 -0.00015 -0.00015 2.13655 A25 2.19283 0.00001 0.00000 0.00013 0.00013 2.19296 A26 1.96566 0.00001 0.00000 0.00012 0.00012 1.96579 A27 2.13843 -0.00001 0.00000 -0.00008 -0.00008 2.13835 A28 2.17902 -0.00001 0.00000 -0.00004 -0.00004 2.17898 A29 2.15679 0.00001 0.00000 0.00017 0.00017 2.15696 A30 2.15388 0.00001 0.00000 0.00015 0.00015 2.15403 A31 1.97251 -0.00002 0.00000 -0.00032 -0.00032 1.97219 A32 2.15867 0.00001 0.00000 0.00017 0.00017 2.15884 A33 2.15408 0.00001 0.00000 0.00018 0.00018 2.15426 A34 1.97041 -0.00003 0.00000 -0.00035 -0.00035 1.97007 D1 -3.13892 -0.00001 0.00000 -0.00009 -0.00009 -3.13901 D2 -1.04236 0.00000 0.00000 -0.00008 -0.00008 -1.04244 D3 0.88472 -0.00001 0.00000 -0.00013 -0.00013 0.88459 D4 -0.03531 0.00000 0.00000 0.00000 0.00000 -0.03532 D5 2.06125 0.00001 0.00000 0.00000 0.00000 2.06125 D6 -2.29486 -0.00001 0.00000 -0.00005 -0.00005 -2.29490 D7 -0.00190 0.00001 0.00000 0.00023 0.00023 -0.00167 D8 3.10909 0.00001 0.00000 -0.00008 -0.00008 3.10901 D9 -3.10266 0.00000 0.00000 0.00014 0.00014 -3.10252 D10 0.00833 0.00000 0.00000 -0.00017 -0.00017 0.00817 D11 1.00784 0.00000 0.00000 -0.00005 -0.00005 1.00780 D12 -0.99793 -0.00001 0.00000 -0.00016 -0.00016 -0.99809 D13 3.13884 0.00001 0.00000 0.00016 0.00016 3.13900 D14 1.13306 0.00000 0.00000 0.00005 0.00005 1.13311 D15 -1.02100 0.00001 0.00000 0.00009 0.00009 -1.02091 D16 -3.02678 0.00000 0.00000 -0.00002 -0.00002 -3.02680 D17 -0.78850 0.00001 0.00000 -0.00054 -0.00054 -0.78904 D18 2.36523 0.00001 0.00000 -0.00055 -0.00055 2.36468 D19 -3.04551 -0.00001 0.00000 -0.00076 -0.00076 -3.04627 D20 0.10822 -0.00001 0.00000 -0.00077 -0.00077 0.10745 D21 1.15307 -0.00001 0.00000 -0.00073 -0.00073 1.15234 D22 -1.97639 -0.00001 0.00000 -0.00074 -0.00074 -1.97713 D23 3.10936 0.00001 0.00000 0.00017 0.00017 3.10953 D24 -0.00380 0.00001 0.00000 0.00045 0.00045 -0.00335 D25 1.09579 0.00000 0.00000 0.00000 0.00000 1.09579 D26 -2.01737 0.00000 0.00000 0.00028 0.00028 -2.01709 D27 -0.91328 0.00000 0.00000 0.00009 0.00009 -0.91319 D28 2.25675 0.00000 0.00000 0.00037 0.00037 2.25712 D29 -0.92477 0.00000 0.00000 -0.00015 -0.00015 -0.92492 D30 -3.06618 0.00000 0.00000 -0.00003 -0.00003 -3.06622 D31 1.10915 0.00000 0.00000 0.00001 0.00001 1.10916 D32 0.94785 0.00000 0.00000 -0.00073 -0.00073 0.94712 D33 -2.18599 0.00000 0.00000 -0.00091 -0.00091 -2.18690 D34 -3.06994 -0.00001 0.00000 -0.00088 -0.00088 -3.07082 D35 0.07941 -0.00001 0.00000 -0.00106 -0.00106 0.07835 D36 -1.09341 -0.00001 0.00000 -0.00073 -0.00073 -1.09414 D37 2.05594 -0.00001 0.00000 -0.00091 -0.00091 2.05503 D38 -0.06841 -0.00001 0.00000 0.00013 0.00013 -0.06828 D39 1.86673 0.00001 0.00000 0.00031 0.00031 1.86703 D40 -0.10969 0.00000 0.00000 0.00090 0.00090 -0.10879 D41 3.01943 0.00000 0.00000 0.00091 0.00091 3.02034 D42 3.02384 0.00000 0.00000 0.00109 0.00109 3.02493 D43 -0.13022 0.00000 0.00000 0.00110 0.00110 -0.12912 D44 3.13198 -0.00001 0.00000 -0.00011 -0.00011 3.13187 D45 -0.01087 0.00001 0.00000 0.00037 0.00037 -0.01050 D46 -0.00076 -0.00001 0.00000 -0.00031 -0.00031 -0.00107 D47 3.13958 0.00001 0.00000 0.00016 0.00016 3.13974 D48 -0.01957 0.00000 0.00000 0.00004 0.00004 -0.01953 D49 3.12987 0.00000 0.00000 0.00002 0.00002 3.12989 D50 3.13567 0.00000 0.00000 0.00003 0.00003 3.13570 D51 0.00193 0.00000 0.00000 0.00001 0.00001 0.00194 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.002010 0.001800 NO RMS Displacement 0.000634 0.001200 YES Predicted change in Energy=-1.057460D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-287|Freq|RPM6|ZDO|C8H8O2S1|DY815|22-Feb-201 8|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,-1.3284530652,0.7667084311,-0.0520157741|C,0. 1430053093,0.6058046177,0.1495184118|C,-0.7260408105,3.09666834,0.0199 343088|C,-1.7817011245,2.0292510031,-0.1207646728|H,-1.0975141231,4.13 67069143,-0.0691098982|H,0.4656666987,-0.4496937739,0.1965851354|O,0.2 085293779,2.9823596604,-1.0783243632|S,0.913046794,1.4605576517,-1.338 6070547|O,0.3650629563,0.81204583,-2.5218427847|H,-2.8068829212,2.3230 381132,-0.2909223484|H,-1.9366980755,-0.1230466957,-0.1665406671|C,0.0 761644266,2.8167613277,1.2924102114|C,0.6283646915,1.4378252087,1.3081 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 17:11:08 2018.