Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9656. 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 07-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels al der\exo\product_min_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity gfprint integral=grid=ultrafi ne pop=full ---------------------------------------------------------------------- 1/11=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; 1/11=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; 1/11=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 -1.90535 0.24972 1.09725 C -0.37912 0.24972 1.09725 C -1.24962 2.65785 1.09725 C -2.42309 1.68196 1.09803 H -2.27868 -0.29797 1.99984 H -3.0592 1.86377 2.00153 C 0.11938 0.98162 -0.14581 C -0.39899 2.41363 -0.14619 H -1.63071 3.7121 1.09728 H 0.00196 -0.80454 1.09725 C -0.80931 3.37003 -1.7298 H -0.45264 3.87442 -0.85615 H -0.45264 3.87442 -2.60346 C 0.20911 0.18758 -1.71876 H 0.56577 -0.82123 -1.71876 H 0.56579 0.69198 -2.59242 O 0.1195 0.98166 2.34023 S -0.39769 2.4141 2.3399 O 0.30806 3.5643 2.93062 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(1,5) 1.1198 estimate D2E/DX2 ! ! R4 R(2,7) 1.5262 estimate D2E/DX2 ! ! R5 R(2,10) 1.121 estimate D2E/DX2 ! ! R6 R(2,17) 1.5262 estimate D2E/DX2 ! ! R7 R(3,4) 1.5262 estimate D2E/DX2 ! ! R8 R(3,8) 1.5262 estimate D2E/DX2 ! ! R9 R(3,9) 1.121 estimate D2E/DX2 ! ! R10 R(3,18) 1.5262 estimate D2E/DX2 ! ! R11 R(4,6) 1.1198 estimate D2E/DX2 ! ! R12 R(7,8) 1.5229 estimate D2E/DX2 ! ! R13 R(7,14) 1.7643 estimate D2E/DX2 ! ! R14 R(8,11) 1.895 estimate D2E/DX2 ! ! R15 R(11,12) 1.07 estimate D2E/DX2 ! ! R16 R(11,13) 1.07 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) 1.523 estimate D2E/DX2 ! ! R20 R(18,19) 1.4731 estimate D2E/DX2 ! ! A1 A(2,1,4) 109.8743 estimate D2E/DX2 ! ! A2 A(2,1,5) 109.474 estimate D2E/DX2 ! ! A3 A(4,1,5) 110.2554 estimate D2E/DX2 ! ! A4 A(1,2,7) 109.0637 estimate D2E/DX2 ! ! A5 A(1,2,10) 109.8732 estimate D2E/DX2 ! ! A6 A(1,2,17) 109.0686 estimate D2E/DX2 ! ! A7 A(7,2,10) 109.8745 estimate D2E/DX2 ! ! A8 A(7,2,17) 109.0639 estimate D2E/DX2 ! ! A9 A(10,2,17) 109.8744 estimate D2E/DX2 ! ! A10 A(4,3,8) 109.0642 estimate D2E/DX2 ! ! A11 A(4,3,9) 109.8742 estimate D2E/DX2 ! ! A12 A(4,3,18) 109.0651 estimate D2E/DX2 ! ! A13 A(8,3,9) 109.8752 estimate D2E/DX2 ! ! A14 A(8,3,18) 109.0672 estimate D2E/DX2 ! ! A15 A(9,3,18) 109.8724 estimate D2E/DX2 ! ! A16 A(1,4,3) 109.8736 estimate D2E/DX2 ! ! A17 A(1,4,6) 110.2558 estimate D2E/DX2 ! ! A18 A(3,4,6) 109.4724 estimate D2E/DX2 ! ! A19 A(2,7,8) 109.8738 estimate D2E/DX2 ! ! A20 A(2,7,14) 121.7976 estimate D2E/DX2 ! ! A21 A(8,7,14) 116.1215 estimate D2E/DX2 ! ! A22 A(3,8,7) 109.8742 estimate D2E/DX2 ! ! A23 A(3,8,11) 118.6471 estimate D2E/DX2 ! ! A24 A(7,8,11) 123.2628 estimate D2E/DX2 ! ! A25 A(8,11,12) 58.8952 estimate D2E/DX2 ! ! A26 A(8,11,13) 148.0036 estimate D2E/DX2 ! ! A27 A(12,11,13) 109.4713 estimate D2E/DX2 ! ! A28 A(7,14,15) 116.1854 estimate D2E/DX2 ! ! A29 A(7,14,16) 122.1909 estimate D2E/DX2 ! ! A30 A(15,14,16) 109.4712 estimate D2E/DX2 ! ! A31 A(2,17,18) 109.8743 estimate D2E/DX2 ! ! A32 A(3,18,17) 109.8738 estimate D2E/DX2 ! ! A33 A(3,18,19) 117.9843 estimate D2E/DX2 ! ! A34 A(17,18,19) 124.8631 estimate D2E/DX2 ! ! D1 D(4,1,2,7) -59.542 estimate D2E/DX2 ! ! D2 D(4,1,2,10) 179.9686 estimate D2E/DX2 ! ! D3 D(4,1,2,17) 59.4764 estimate D2E/DX2 ! ! D4 D(5,1,2,7) 179.2401 estimate D2E/DX2 ! ! D5 D(5,1,2,10) 58.7508 estimate D2E/DX2 ! ! D6 D(5,1,2,17) -61.7415 estimate D2E/DX2 ! ! D7 D(2,1,4,3) 0.0524 estimate D2E/DX2 ! ! D8 D(2,1,4,6) -120.693 estimate D2E/DX2 ! ! D9 D(5,1,4,3) 120.8001 estimate D2E/DX2 ! ! D10 D(5,1,4,6) 0.0547 estimate D2E/DX2 ! ! D11 D(1,2,7,8) 59.4798 estimate D2E/DX2 ! ! D12 D(1,2,7,14) -81.3193 estimate D2E/DX2 ! ! D13 D(10,2,7,8) 179.9683 estimate D2E/DX2 ! ! D14 D(10,2,7,14) 39.1691 estimate D2E/DX2 ! ! D15 D(17,2,7,8) -59.5415 estimate D2E/DX2 ! ! D16 D(17,2,7,14) 159.6593 estimate D2E/DX2 ! ! D17 D(1,2,17,18) -59.5342 estimate D2E/DX2 ! ! D18 D(7,2,17,18) 59.4841 estimate D2E/DX2 ! ! D19 D(10,2,17,18) 179.9743 estimate D2E/DX2 ! ! D20 D(8,3,4,1) 59.4794 estimate D2E/DX2 ! ! D21 D(8,3,4,6) -179.3038 estimate D2E/DX2 ! ! D22 D(9,3,4,1) 179.9705 estimate D2E/DX2 ! ! D23 D(9,3,4,6) -58.8127 estimate D2E/DX2 ! ! D24 D(18,3,4,1) -59.5413 estimate D2E/DX2 ! ! D25 D(18,3,4,6) 61.6755 estimate D2E/DX2 ! ! D26 D(4,3,8,7) -59.5417 estimate D2E/DX2 ! ! D27 D(4,3,8,11) 90.0045 estimate D2E/DX2 ! ! D28 D(9,3,8,7) 179.9679 estimate D2E/DX2 ! ! D29 D(9,3,8,11) -30.486 estimate D2E/DX2 ! ! D30 D(18,3,8,7) 59.4778 estimate D2E/DX2 ! ! D31 D(18,3,8,11) -150.976 estimate D2E/DX2 ! ! D32 D(4,3,18,17) 59.4837 estimate D2E/DX2 ! ! D33 D(4,3,18,19) -148.8295 estimate D2E/DX2 ! ! D34 D(8,3,18,17) -59.5352 estimate D2E/DX2 ! ! D35 D(8,3,18,19) 92.1516 estimate D2E/DX2 ! ! D36 D(9,3,18,17) 179.973 estimate D2E/DX2 ! ! D37 D(9,3,18,19) -28.3402 estimate D2E/DX2 ! ! D38 D(2,7,8,3) 0.0517 estimate D2E/DX2 ! ! D39 D(2,7,8,11) -147.8107 estimate D2E/DX2 ! ! D40 D(14,7,8,3) 143.3043 estimate D2E/DX2 ! ! D41 D(14,7,8,11) -4.5581 estimate D2E/DX2 ! ! D42 D(2,7,14,15) -40.981 estimate D2E/DX2 ! ! D43 D(2,7,14,16) -179.4405 estimate D2E/DX2 ! ! D44 D(8,7,14,15) -179.5273 estimate D2E/DX2 ! ! D45 D(8,7,14,16) 42.0133 estimate D2E/DX2 ! ! D46 D(3,8,11,12) 65.8695 estimate D2E/DX2 ! ! D47 D(3,8,11,13) 142.5151 estimate D2E/DX2 ! ! D48 D(7,8,11,12) -148.8843 estimate D2E/DX2 ! ! D49 D(7,8,11,13) -72.2387 estimate D2E/DX2 ! ! D50 D(2,17,18,3) 0.0447 estimate D2E/DX2 ! ! D51 D(2,17,18,19) -149.2615 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 -1.905351 0.249715 1.097251 2 6 0 -0.379118 0.249715 1.097251 3 6 0 -1.249624 2.657846 1.097251 4 6 0 -2.423089 1.681957 1.098032 5 1 0 -2.278675 -0.297969 1.999838 6 1 0 -3.059200 1.863766 2.001529 7 6 0 0.119379 0.981620 -0.145813 8 6 0 -0.398985 2.413633 -0.146195 9 1 0 -1.630712 3.712101 1.097283 10 1 0 0.001958 -0.804536 1.097253 11 6 0 -0.809308 3.370026 -1.729804 12 1 0 -0.452635 3.874424 -0.856152 13 1 0 -0.452635 3.874424 -2.603455 14 6 0 0.209115 0.187583 -1.718764 15 1 0 0.565769 -0.821227 -1.718764 16 1 0 0.565788 0.691981 -2.592415 17 8 0 0.119498 0.981660 2.340226 18 16 0 -0.397693 2.414102 2.339899 19 8 0 0.308055 3.564295 2.930615 --------------------------------------------------------------------- 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 1.119818 2.173232 3.257369 2.180417 0.000000 6 H 2.180424 3.256642 2.173211 1.119821 2.298330 7 C 2.486046 1.526235 2.495819 2.915779 3.462922 8 C 2.915105 2.495815 1.526232 2.486051 3.935921 9 H 3.473261 3.681658 1.121018 2.179300 4.161144 10 H 2.179283 1.121010 3.681650 3.473255 2.504507 11 C 4.350849 4.232451 2.948443 3.667495 5.433549 12 H 4.366312 4.118216 2.435372 3.536727 5.375869 13 H 5.379974 5.180651 3.976240 4.731872 6.475615 14 C 3.522040 2.877468 4.019958 4.134730 4.500318 15 H 3.896575 3.157479 4.830067 4.809735 4.710909 16 H 4.462708 3.834330 4.557849 4.851066 5.491790 17 O 2.486110 1.526220 2.495813 2.915169 2.739443 18 S 2.915781 2.495815 1.526228 2.486061 3.317991 19 O 4.387121 3.849658 2.570844 3.789552 4.740738 6 7 8 9 10 6 H 0.000000 7 C 3.936067 0.000000 8 C 3.462920 1.522945 0.000000 9 H 2.504911 3.473274 2.179314 0.000000 10 H 4.160317 2.179301 3.473259 4.802668 0.000000 11 C 4.610171 3.012635 1.894959 2.963805 5.106600 12 H 4.359274 3.033166 1.625062 2.286947 5.090689 13 H 5.660637 3.838687 2.859181 3.887117 5.982856 14 C 5.228007 1.764291 2.792501 4.872096 2.992852 15 H 5.847237 2.433865 3.723983 5.771111 2.871953 16 H 5.968077 2.503804 3.143067 5.249725 4.021333 17 O 3.316165 2.486039 2.915761 3.473248 2.179287 18 S 2.738792 2.915156 2.486094 2.179273 3.473258 19 O 3.885023 4.021220 3.360162 2.672409 4.747799 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.747303 0.000000 14 C 3.341445 3.843802 3.848817 0.000000 15 H 4.411073 4.881638 4.885588 1.070000 0.000000 16 H 3.131599 3.765599 3.341445 1.070000 1.747302 17 O 4.809586 4.348822 5.756336 4.136906 4.463739 18 S 4.200679 3.514300 5.154834 4.668871 5.279050 19 O 4.796430 3.874847 5.594709 5.747060 6.396557 16 17 18 19 16 H 0.000000 17 O 4.961254 0.000000 18 S 5.312412 1.522950 0.000000 19 O 6.230608 2.655958 1.473081 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 -0.306060 -1.576601 1.264365 2 6 0 -0.339663 -1.505737 -0.259851 3 6 0 0.448249 0.734237 0.698577 4 6 0 0.163293 -0.244619 1.834367 5 1 0 0.382453 -2.399584 1.584742 6 1 0 1.091330 -0.389296 2.444134 7 6 0 -1.294698 -0.394224 -0.686276 8 6 0 -0.826507 0.937882 -0.115616 9 1 0 0.793219 1.714865 1.118156 10 1 0 -0.684599 -2.486373 -0.679419 11 6 0 -2.012510 2.328068 0.386030 12 1 0 -1.031627 2.544456 0.017321 13 1 0 -2.687060 3.100087 0.079649 14 6 0 -3.040402 -0.641788 -0.749155 15 1 0 -3.370297 -1.580526 -1.142652 16 1 0 -3.714953 0.130231 -1.055536 17 8 0 1.060639 -1.184725 -0.775074 18 16 0 1.528994 0.147824 -0.205571 19 8 0 2.440288 1.081930 -0.888915 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4922522 0.9469562 0.7901414 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.578369259533 -2.979344661879 2.389303886993 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 -0.641869757899 -2.845430720660 -0.491048071700 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 0.847068772195 1.387507070820 1.320119443696 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 0.308579070273 -0.462263735064 3.466452145245 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 0.722731827640 -4.534556566178 2.994727850487 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 2.062314174098 -0.735662115281 4.618744056771 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 -2.446625254660 -0.744975439443 -1.296874464987 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 23 - 26 -1.561871222522 1.772339639262 -0.218482411300 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 27 - 27 1.498967608316 3.240625426782 2.113007843209 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -1.293704809230 -4.698563402869 -1.283915836764 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 29 - 32 -3.803092069240 4.399411059652 0.729490061364 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 33 - 33 -1.949493207400 4.808324686433 0.032731112421 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 34 - 34 -5.077807646379 5.858314679670 0.150514573964 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 35 - 38 -5.745527524531 -1.212803385366 -1.415697723519 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 39 - 39 -6.368937507865 -2.986761624320 -2.159300023874 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 -7.020243083766 0.246100228642 -1.994673211594 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O17 Shell 17 SP 6 bf 41 - 44 2.004317236032 -2.238804925725 -1.464676959361 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 S18 Shell 18 SPD 6 bf 45 - 53 2.889379731464 0.279347712710 -0.388472347242 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 O19 Shell 19 SP 6 bf 54 - 57 4.611475316053 2.044551965704 -1.679805041078 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 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 344.5387606270 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) = 0.577928447958 A.U. after 30 cycles NFock= 29 Conv=0.29D-08 -V/T= 1.0171 ********************************************************************** 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 -- -1.21616 -1.09093 -1.04812 -0.95878 -0.91891 Alpha occ. eigenvalues -- -0.86085 -0.85064 -0.78608 -0.77511 -0.71038 Alpha occ. eigenvalues -- -0.63598 -0.62157 -0.58730 -0.57284 -0.54231 Alpha occ. eigenvalues -- -0.53545 -0.52898 -0.50957 -0.49064 -0.47356 Alpha occ. eigenvalues -- -0.46838 -0.45015 -0.42033 -0.41374 -0.38193 Alpha occ. eigenvalues -- -0.35948 -0.34600 -0.30716 -0.27045 Alpha virt. eigenvalues -- -0.07244 -0.04928 -0.01536 -0.00138 0.03236 Alpha virt. eigenvalues -- 0.04803 0.08215 0.08514 0.10536 0.11729 Alpha virt. eigenvalues -- 0.12637 0.13121 0.13444 0.14516 0.15780 Alpha virt. eigenvalues -- 0.17649 0.18178 0.19295 0.19859 0.19993 Alpha virt. eigenvalues -- 0.20972 0.21521 0.23156 0.27570 0.29772 Alpha virt. eigenvalues -- 0.30599 0.31081 0.33213 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.21616 -1.09093 -1.04812 -0.95878 -0.91891 1 1 C 1S 0.13431 -0.16328 -0.18832 0.33833 -0.30510 2 1PX 0.03865 -0.02915 -0.02202 0.00384 -0.10676 3 1PY 0.06315 -0.02959 -0.07664 -0.01340 -0.05388 4 1PZ -0.04881 0.06467 0.01133 -0.13947 -0.07338 5 2 C 1S 0.18860 -0.26595 -0.07626 0.49812 0.06780 6 1PX 0.07089 -0.07868 0.12123 -0.08035 -0.08573 7 1PY 0.08975 -0.04275 -0.01393 -0.01105 0.08810 8 1PZ 0.02132 -0.00632 -0.09290 0.05819 -0.13558 9 3 C 1S 0.40702 0.05503 -0.37215 -0.27202 0.01954 10 1PX 0.05844 0.09405 0.05487 -0.04713 -0.13224 11 1PY -0.09823 0.07023 0.02624 -0.03853 0.12290 12 1PZ -0.09670 -0.04781 -0.04582 0.00963 -0.17051 13 4 C 1S 0.19003 -0.09264 -0.29016 0.00361 -0.36126 14 1PX 0.03283 0.01229 -0.01908 -0.05693 -0.06587 15 1PY 0.01673 0.04476 -0.02229 -0.13770 0.10978 16 1PZ -0.11014 0.03609 0.09786 0.00172 0.00835 17 5 H 1S 0.04558 -0.06381 -0.06254 0.14027 -0.16319 18 6 H 1S 0.07184 -0.02898 -0.11228 -0.01134 -0.19871 19 7 C 1S 0.11811 -0.11373 -0.13241 0.28050 0.37279 20 1PX 0.07953 -0.05585 -0.02920 0.04969 0.01272 21 1PY 0.00822 0.03555 -0.02254 -0.12640 0.07835 22 1PZ 0.04301 -0.03063 -0.05843 0.04961 0.03687 23 8 C 1S 0.17737 -0.03160 -0.22287 -0.05075 0.41728 24 1PX 0.09931 0.01738 -0.06374 -0.07806 -0.03272 25 1PY -0.06072 0.04870 0.04000 -0.09332 -0.03356 26 1PZ 0.02939 0.00159 -0.05820 -0.05442 -0.03436 27 9 H 1S 0.12761 0.05871 -0.15003 -0.13333 0.01465 28 10 H 1S 0.03916 -0.08748 -0.02677 0.22637 0.03144 29 11 C 1S 0.01818 0.00465 -0.06445 -0.06759 0.27548 30 1PX 0.01599 0.00265 -0.03241 -0.02749 0.07197 31 1PY -0.00645 0.00353 0.01425 -0.00450 -0.01501 32 1PZ -0.00222 -0.00112 0.00767 0.00789 -0.04742 33 12 H 1S 0.03012 0.00784 -0.06527 -0.06400 0.20580 34 13 H 1S 0.00379 0.00236 -0.01917 -0.02694 0.11743 35 14 C 1S 0.00309 -0.01602 -0.03300 0.13578 0.25079 36 1PX 0.00870 -0.01362 -0.01944 0.04404 0.04272 37 1PY 0.00068 0.00224 -0.00306 -0.01330 0.01596 38 1PZ 0.00313 -0.00254 -0.00574 -0.00251 -0.01562 39 15 H 1S 0.00101 -0.00774 -0.01200 0.06915 0.11423 40 16 H 1S 0.00028 -0.00368 -0.01165 0.04934 0.12119 41 17 O 1S 0.36705 -0.40269 0.61130 -0.07891 0.01796 42 1PX -0.04072 0.11414 0.04348 -0.14539 -0.04827 43 1PY 0.16746 0.00607 0.12223 -0.10212 0.01370 44 1PZ 0.10504 -0.07692 0.02408 0.00984 -0.04581 45 18 S 1S 0.58002 0.29288 0.14897 -0.09225 -0.04384 46 1PX -0.17223 0.19736 0.09540 0.16704 -0.04893 47 1PY 0.00203 0.32501 -0.17555 0.07958 0.03089 48 1PZ -0.00572 -0.08367 -0.23565 -0.11460 -0.06615 49 1D 0 -0.01986 -0.00435 -0.02146 -0.00639 -0.00930 50 1D+1 -0.03435 -0.04356 0.01779 -0.00591 0.01087 51 1D-1 0.01743 -0.03607 0.00993 -0.04548 0.00310 52 1D+2 -0.00661 0.00773 -0.03991 0.00805 0.00568 53 1D-2 0.02884 0.02505 0.05209 0.03828 -0.00863 54 19 O 1S 0.16089 0.57918 0.18652 0.39825 -0.02457 55 1PX -0.10946 -0.16485 -0.04256 -0.03786 -0.00699 56 1PY -0.08005 -0.13682 -0.08122 -0.05412 0.01295 57 1PZ 0.06266 0.12325 0.00473 0.02513 -0.01744 6 7 8 9 10 O O O O O Eigenvalues -- -0.86085 -0.85064 -0.78608 -0.77511 -0.71038 1 1 C 1S -0.11929 0.18674 -0.00234 0.25792 0.31776 2 1PX -0.02240 0.07852 0.00518 0.01191 0.05508 3 1PY 0.01232 0.06508 0.15479 -0.05423 -0.16558 4 1PZ 0.01467 0.13936 0.14668 -0.00900 -0.01117 5 2 C 1S -0.07163 -0.22343 -0.26109 -0.06155 -0.10855 6 1PX -0.07837 0.04753 -0.06611 -0.14170 0.17222 7 1PY 0.03752 -0.02584 0.21594 0.03373 -0.12628 8 1PZ -0.03734 0.08338 0.01144 0.20424 0.21753 9 3 C 1S 0.04202 -0.08107 -0.10220 -0.24814 0.10782 10 1PX 0.12665 -0.05865 -0.25772 0.09360 -0.18635 11 1PY -0.06980 -0.02943 -0.11413 -0.11743 0.19142 12 1PZ -0.00898 0.15147 0.02535 -0.23169 -0.21928 13 4 C 1S -0.01858 0.31228 0.22889 -0.17348 -0.25264 14 1PX 0.03640 0.02422 -0.04798 -0.06835 -0.15803 15 1PY 0.03929 -0.09224 -0.05623 -0.20433 -0.10463 16 1PZ -0.00291 0.03205 0.00447 -0.00058 -0.08186 17 5 H 1S -0.06461 0.11003 -0.03939 0.14325 0.24124 18 6 H 1S 0.00275 0.17337 0.08896 -0.09958 -0.21864 19 7 C 1S 0.14687 -0.06690 0.29919 0.05511 -0.26772 20 1PX -0.12821 -0.18184 0.05910 -0.00583 -0.03619 21 1PY -0.05195 0.06605 0.22336 0.03669 0.17669 22 1PZ -0.03315 -0.02499 0.07803 0.03166 0.02920 23 8 C 1S -0.18480 0.03774 0.31179 -0.00471 0.26481 24 1PX 0.02616 -0.11622 -0.04743 -0.07711 0.15400 25 1PY -0.13668 0.11859 -0.22726 -0.01912 0.06361 26 1PZ -0.04121 0.02383 -0.05940 -0.09071 0.07351 27 9 H 1S -0.00588 -0.01819 -0.13652 -0.20172 0.06296 28 10 H 1S -0.02505 -0.10591 -0.21627 -0.06344 -0.06273 29 11 C 1S -0.42671 0.36398 -0.24767 0.14685 -0.22396 30 1PX -0.07846 0.04065 0.00818 -0.01724 0.09450 31 1PY -0.04313 0.03637 -0.10378 0.03689 -0.11698 32 1PZ 0.05513 -0.04920 0.02291 -0.02599 0.01875 33 12 H 1S -0.28628 0.21902 -0.13544 0.06075 -0.04070 34 13 H 1S -0.21236 0.19246 -0.17372 0.10133 -0.20823 35 14 C 1S 0.52870 0.42134 -0.14325 -0.05726 0.08738 36 1PX -0.04274 -0.07371 0.10349 0.03594 -0.13845 37 1PY -0.02132 0.00683 0.05242 0.01417 0.01460 38 1PZ -0.06725 -0.05460 0.04295 0.01823 -0.02606 39 15 H 1S 0.29157 0.22728 -0.12618 -0.04646 0.06711 40 16 H 1S 0.27459 0.24614 -0.09385 -0.03725 0.10467 41 17 O 1S -0.09141 0.15130 0.04505 -0.30343 0.08421 42 1PX 0.06073 0.13689 0.14620 0.23199 0.01249 43 1PY 0.08089 0.01413 0.11646 0.30092 -0.09921 44 1PZ 0.00626 -0.00933 -0.06231 0.08499 0.01747 45 18 S 1S 0.13528 -0.06427 -0.12608 0.34036 -0.10549 46 1PX -0.06453 0.10732 0.05665 -0.05572 -0.04482 47 1PY -0.01521 -0.08965 -0.11083 -0.12221 0.05664 48 1PZ 0.06178 -0.05809 -0.15008 -0.05607 -0.04045 49 1D 0 0.00625 0.00052 -0.00590 -0.00788 -0.01890 50 1D+1 -0.00349 0.00358 0.01138 0.01290 0.00219 51 1D-1 0.01635 -0.00158 -0.00494 0.01776 -0.00366 52 1D+2 0.00035 -0.01929 -0.00487 -0.01433 0.00019 53 1D-2 -0.01258 0.01975 0.02136 -0.00219 -0.01936 54 19 O 1S -0.17364 0.12699 0.16040 -0.33379 0.05836 55 1PX -0.01117 0.02471 0.03817 -0.07413 0.00152 56 1PY -0.00305 -0.02182 -0.01551 -0.09401 0.04795 57 1PZ 0.01241 -0.01210 -0.06046 0.02087 -0.02914 11 12 13 14 15 O O O O O Eigenvalues -- -0.63598 -0.62157 -0.58730 -0.57284 -0.54231 1 1 C 1S 0.04997 0.07630 0.08500 -0.17506 -0.06588 2 1PX -0.15394 0.09752 -0.00036 0.00204 0.10772 3 1PY -0.04726 -0.24423 -0.11178 -0.03345 -0.24532 4 1PZ -0.13120 0.19289 -0.15410 -0.23541 0.00209 5 2 C 1S 0.08141 -0.04544 -0.10410 0.11826 0.01173 6 1PX -0.36702 -0.05576 0.05440 0.13652 -0.02954 7 1PY -0.14773 -0.15821 0.06115 -0.26189 0.02510 8 1PZ 0.12555 -0.15519 0.24478 0.10025 -0.02375 9 3 C 1S 0.13654 -0.03961 0.11393 -0.10845 -0.00185 10 1PX -0.16436 0.24099 0.24385 -0.03957 0.10057 11 1PY 0.20703 0.28987 -0.03758 -0.21367 0.02839 12 1PZ 0.25328 -0.00618 0.18575 0.12604 -0.08441 13 4 C 1S 0.00788 0.00309 -0.19276 0.04939 -0.07249 14 1PX -0.07521 0.16887 -0.00219 0.15910 0.26362 15 1PY 0.18475 -0.08847 0.12466 0.18163 0.03331 16 1PZ -0.05201 0.27792 -0.20169 0.00411 0.17955 17 5 H 1S -0.03274 0.24293 0.06675 -0.12109 0.14318 18 6 H 1S -0.06593 0.21705 -0.19167 0.10486 0.19197 19 7 C 1S 0.00781 0.25076 0.20577 -0.12897 0.01631 20 1PX -0.06924 -0.11976 -0.16266 -0.05080 0.02880 21 1PY -0.20183 0.10095 0.14941 0.22555 -0.05143 22 1PZ 0.05129 -0.07905 0.04717 0.04251 -0.05758 23 8 C 1S 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1.10660 38 1PZ 0.00000 0.00000 0.89819 39 15 H 1S 0.00000 0.00000 0.00000 0.87748 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.86494 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 O 1S 1.88275 42 1PX 0.00000 1.34795 43 1PY 0.00000 0.00000 1.50275 44 1PZ 0.00000 0.00000 0.00000 1.78808 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 1.80547 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 0.84991 47 1PY 0.00000 0.82258 48 1PZ 0.00000 0.00000 0.79857 49 1D 0 0.00000 0.00000 0.00000 0.06414 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.10199 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D-1 0.05631 52 1D+2 0.00000 0.07763 53 1D-2 0.00000 0.00000 0.13931 54 19 O 1S 0.00000 0.00000 0.00000 1.89658 55 1PX 0.00000 0.00000 0.00000 0.00000 1.44959 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.68306 57 1PZ 0.00000 1.65151 Gross orbital populations: 1 1 1 C 1S 1.19297 2 1PX 1.02908 3 1PY 1.05009 4 1PZ 0.96692 5 2 C 1S 1.11940 6 1PX 0.83614 7 1PY 1.05184 8 1PZ 0.94868 9 3 C 1S 1.12966 10 1PX 1.14437 11 1PY 1.19937 12 1PZ 1.12239 13 4 C 1S 1.17120 14 1PX 0.96042 15 1PY 0.93111 16 1PZ 1.00118 17 5 H 1S 0.82906 18 6 H 1S 0.84451 19 7 C 1S 1.25820 20 1PX 0.88798 21 1PY 0.95586 22 1PZ 1.01376 23 8 C 1S 1.33158 24 1PX 0.74207 25 1PY 1.08630 26 1PZ 0.78765 27 9 H 1S 0.76651 28 10 H 1S 0.84931 29 11 C 1S 1.35236 30 1PX 1.14567 31 1PY 1.08067 32 1PZ 0.66754 33 12 H 1S 0.86842 34 13 H 1S 0.86943 35 14 C 1S 1.23340 36 1PX 0.90954 37 1PY 1.10660 38 1PZ 0.89819 39 15 H 1S 0.87748 40 16 H 1S 0.86494 41 17 O 1S 1.88275 42 1PX 1.34795 43 1PY 1.50275 44 1PZ 1.78808 45 18 S 1S 1.80547 46 1PX 0.84991 47 1PY 0.82258 48 1PZ 0.79857 49 1D 0 0.06414 50 1D+1 0.10199 51 1D-1 0.05631 52 1D+2 0.07763 53 1D-2 0.13931 54 19 O 1S 1.89658 55 1PX 1.44959 56 1PY 1.68306 57 1PZ 1.65151 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.239061 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.956052 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.595786 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.063912 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.829061 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844506 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.115794 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.947598 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.766508 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849314 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.246224 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.868420 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.869435 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.147732 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.877484 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.864935 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.521522 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.715913 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.680743 Mulliken charges: 1 1 C -0.239061 2 C 0.043948 3 C -0.595786 4 C -0.063912 5 H 0.170939 6 H 0.155494 7 C -0.115794 8 C 0.052402 9 H 0.233492 10 H 0.150686 11 C -0.246224 12 H 0.131580 13 H 0.130565 14 C -0.147732 15 H 0.122516 16 H 0.135065 17 O -0.521522 18 S 1.284087 19 O -0.680743 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.068122 2 C 0.194634 3 C -0.362295 4 C 0.091582 7 C -0.115794 8 C 0.052402 11 C 0.015921 14 C 0.109849 17 O -0.521522 18 S 1.284087 19 O -0.680743 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.1359 Y= -0.7823 Z= 1.6126 Tot= 3.6120 N-N= 3.445387606270D+02 E-N=-6.179263779939D+02 KE=-3.373176938020D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.216161 -1.057644 2 O -1.090933 -0.909302 3 O -1.048123 -0.933544 4 O -0.958776 -0.918974 5 O -0.918910 -0.931509 6 O -0.860852 -0.873738 7 O -0.850636 -0.852806 8 O -0.786077 -0.766026 9 O -0.775105 -0.687048 10 O -0.710375 -0.711103 11 O -0.635979 -0.541068 12 O -0.621565 -0.591850 13 O -0.587300 -0.543248 14 O -0.572843 -0.544434 15 O -0.542309 -0.444103 16 O -0.535454 -0.527074 17 O -0.528975 -0.504911 18 O -0.509573 -0.474592 19 O -0.490636 -0.444653 20 O -0.473560 -0.399235 21 O -0.468383 -0.414122 22 O -0.450154 -0.438437 23 O -0.420334 -0.301037 24 O -0.413743 -0.292517 25 O -0.381926 -0.407124 26 O -0.359477 -0.375318 27 O -0.345998 -0.376520 28 O -0.307156 -0.368199 29 O -0.270446 -0.235750 30 V -0.072437 -0.339694 31 V -0.049284 -0.298181 32 V -0.015361 -0.305418 33 V -0.001375 -0.173930 34 V 0.032357 -0.239361 35 V 0.048026 -0.235730 36 V 0.082147 -0.217144 37 V 0.085135 -0.130540 38 V 0.105360 -0.210487 39 V 0.117294 -0.144133 40 V 0.126371 -0.195883 41 V 0.131207 -0.191310 42 V 0.134441 -0.197398 43 V 0.145157 -0.222055 44 V 0.157798 -0.223897 45 V 0.176489 -0.268561 46 V 0.181777 -0.264960 47 V 0.192952 -0.257215 48 V 0.198588 -0.250087 49 V 0.199933 -0.238347 50 V 0.209723 -0.243619 51 V 0.215206 -0.231113 52 V 0.231558 -0.241956 53 V 0.275703 -0.090521 54 V 0.297721 -0.124917 55 V 0.305986 -0.116825 56 V 0.310808 -0.095384 57 V 0.332131 -0.064163 Total kinetic energy from orbitals=-3.373176938020D+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 -0.000838898 0.129667070 0.062691357 2 6 0.009979875 -0.037498226 -0.047672651 3 6 -0.116188553 0.034363323 -0.209858194 4 6 0.068788340 -0.105617444 0.051877833 5 1 -0.011301048 -0.012017691 -0.034006344 6 1 -0.019680834 0.002994311 -0.034959620 7 6 -0.050382101 -0.018963060 -0.147658605 8 6 0.006858130 -0.061089463 -0.084445282 9 1 -0.007853340 0.010007102 -0.007433757 10 1 0.002920249 0.008841488 0.010157832 11 6 0.037168369 -0.036655151 0.100413616 12 1 -0.017318451 0.064382715 -0.005882104 13 1 -0.001881531 -0.028946352 -0.003575995 14 6 0.030201598 0.071653084 0.157331814 15 1 -0.014209980 -0.001831130 0.008735310 16 1 -0.015568304 0.012121298 0.007547583 17 8 0.003239227 -0.077114390 -0.049868526 18 16 0.096867106 0.057247741 0.254441670 19 8 -0.000799853 -0.011545227 -0.027835936 ------------------------------------------------------------------- Cartesian Forces: Max 0.254441670 RMS 0.069750217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.203947434 RMS 0.035880098 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 --- 0.00230 0.00230 0.00576 0.00746 0.01152 Eigenvalues --- 0.01761 0.01846 0.02007 0.02185 0.03005 Eigenvalues --- 0.03587 0.04531 0.05421 0.05610 0.06982 Eigenvalues --- 0.07052 0.08483 0.08966 0.10123 0.11152 Eigenvalues --- 0.11215 0.11468 0.12844 0.15243 0.15538 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.19134 Eigenvalues --- 0.20602 0.21423 0.22585 0.26571 0.27522 Eigenvalues --- 0.28161 0.28367 0.29242 0.29836 0.29848 Eigenvalues --- 0.31461 0.31462 0.31582 0.31582 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.60492 0.65492 Eigenvalues --- 0.86330 RFO step: Lambda=-2.60025534D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.440 Iteration 1 RMS(Cart)= 0.04735453 RMS(Int)= 0.00146249 Iteration 2 RMS(Cart)= 0.00152945 RMS(Int)= 0.00018268 Iteration 3 RMS(Cart)= 0.00000243 RMS(Int)= 0.00018267 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018267 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88416 -0.01142 0.00000 -0.01292 -0.01295 2.87121 R2 2.87795 -0.08561 0.00000 -0.07403 -0.07406 2.80390 R3 2.11615 -0.01776 0.00000 -0.01358 -0.01358 2.10256 R4 2.88417 -0.01723 0.00000 -0.01822 -0.01828 2.86589 R5 2.11840 -0.00732 0.00000 -0.00561 -0.00561 2.11279 R6 2.88414 -0.01000 0.00000 -0.01236 -0.01236 2.87178 R7 2.88416 -0.00677 0.00000 -0.00610 -0.00609 2.87807 R8 2.88416 -0.01145 0.00000 -0.00835 -0.00849 2.87567 R9 2.11842 0.01208 0.00000 0.00926 0.00926 2.12767 R10 2.88415 0.20395 0.00000 0.10262 0.10282 2.98697 R11 2.11615 -0.01654 0.00000 -0.01265 -0.01265 2.10351 R12 2.87795 -0.05873 0.00000 -0.05186 -0.05214 2.82581 R13 3.33403 -0.19164 0.00000 -0.20460 -0.20460 3.12942 R14 3.58095 -0.08052 0.00000 -0.09543 -0.09543 3.48553 R15 2.02201 0.01977 0.00000 0.01377 0.01377 2.03578 R16 2.02201 -0.01135 0.00000 -0.00791 -0.00791 2.01410 R17 2.02201 -0.00301 0.00000 -0.00210 -0.00210 2.01991 R18 2.02201 -0.00564 0.00000 -0.00393 -0.00393 2.01808 R19 2.87796 0.05831 0.00000 0.03425 0.03455 2.91250 R20 2.78372 -0.02056 0.00000 -0.00806 -0.00806 2.77566 A1 1.91767 0.02641 0.00000 0.01971 0.01949 1.93716 A2 1.91068 0.00977 0.00000 0.02192 0.02154 1.93222 A3 1.92432 0.00610 0.00000 0.00794 0.00715 1.93147 A4 1.90352 -0.02335 0.00000 -0.00961 -0.00938 1.89414 A5 1.91765 0.01772 0.00000 0.01609 0.01603 1.93368 A6 1.90361 0.00371 0.00000 -0.00641 -0.00650 1.89711 A7 1.91767 0.00828 0.00000 0.00641 0.00627 1.92395 A8 1.90352 0.01234 0.00000 0.00148 0.00131 1.90483 A9 1.91767 -0.01881 0.00000 -0.00817 -0.00799 1.90968 A10 1.90353 -0.01309 0.00000 -0.00810 -0.00795 1.89558 A11 1.91767 0.01170 0.00000 0.00917 0.00914 1.92681 A12 1.90355 -0.00904 0.00000 -0.01006 -0.01021 1.89334 A13 1.91768 0.00065 0.00000 -0.00359 -0.00369 1.91400 A14 1.90358 0.00502 0.00000 0.00344 0.00343 1.90701 A15 1.91763 0.00451 0.00000 0.00892 0.00900 1.92664 A16 1.91766 0.01102 0.00000 0.01018 0.01010 1.92776 A17 1.92433 0.00667 0.00000 0.01056 0.01002 1.93434 A18 1.91065 0.01725 0.00000 0.02247 0.02208 1.93273 A19 1.91766 0.02211 0.00000 0.01614 0.01608 1.93374 A20 2.12577 -0.00691 0.00000 -0.00701 -0.00703 2.11874 A21 2.02670 -0.01639 0.00000 -0.00784 -0.00772 2.01899 A22 1.91767 0.00673 0.00000 0.00653 0.00637 1.92404 A23 2.07078 -0.00202 0.00000 -0.00172 -0.00164 2.06914 A24 2.15134 -0.00927 0.00000 -0.00874 -0.00866 2.14269 A25 1.02792 0.08660 0.00000 0.09654 0.09654 1.12446 A26 2.58315 0.01337 0.00000 0.01080 0.01080 2.59395 A27 1.91063 -0.04148 0.00000 -0.03662 -0.03661 1.87403 A28 2.02782 -0.00011 0.00000 0.00171 0.00168 2.02950 A29 2.13263 -0.01011 0.00000 -0.00883 -0.00886 2.12377 A30 1.91063 0.01769 0.00000 0.02082 0.02078 1.93141 A31 1.91767 0.02871 0.00000 0.02145 0.02166 1.93933 A32 1.91766 -0.07092 0.00000 -0.04517 -0.04504 1.87262 A33 2.05921 0.01393 0.00000 0.00086 0.00062 2.05983 A34 2.17927 0.03948 0.00000 0.02451 0.02379 2.20306 D1 -1.03920 0.02062 0.00000 0.02198 0.02195 -1.01725 D2 3.14105 0.01413 0.00000 0.01022 0.01027 -3.13187 D3 1.03806 0.02403 0.00000 0.01437 0.01436 1.05242 D4 3.12833 -0.00985 0.00000 -0.01427 -0.01453 3.11380 D5 1.02539 -0.01634 0.00000 -0.02604 -0.02620 0.99919 D6 -1.07759 -0.00644 0.00000 -0.02188 -0.02212 -1.09971 D7 0.00091 0.00086 0.00000 -0.00470 -0.00482 -0.00390 D8 -2.10649 -0.03196 0.00000 -0.04597 -0.04606 -2.15255 D9 2.10836 0.03393 0.00000 0.04034 0.04030 2.14866 D10 0.00095 0.00111 0.00000 -0.00092 -0.00094 0.00001 D11 1.03812 -0.02067 0.00000 -0.02015 -0.01998 1.01814 D12 -1.41929 -0.01381 0.00000 -0.01985 -0.01978 -1.43907 D13 3.14104 -0.00838 0.00000 -0.00245 -0.00231 3.13873 D14 0.68363 -0.00152 0.00000 -0.00215 -0.00210 0.68153 D15 -1.03920 -0.01869 0.00000 -0.00762 -0.00745 -1.04665 D16 2.78658 -0.01184 0.00000 -0.00732 -0.00725 2.77933 D17 -1.03907 0.01434 0.00000 0.01340 0.01351 -1.02556 D18 1.03819 -0.00449 0.00000 -0.00112 -0.00083 1.03736 D19 3.14114 0.00182 0.00000 0.00266 0.00277 -3.13927 D20 1.03811 -0.01506 0.00000 -0.01316 -0.01307 1.02504 D21 -3.12944 0.01115 0.00000 0.02066 0.02087 -3.10857 D22 3.14108 -0.01524 0.00000 -0.01698 -0.01699 3.12409 D23 -1.02647 0.01097 0.00000 0.01684 0.01695 -1.00952 D24 -1.03919 -0.00815 0.00000 -0.00666 -0.00673 -1.04593 D25 1.07644 0.01806 0.00000 0.02716 0.02721 1.10365 D26 -1.03920 0.02030 0.00000 0.01944 0.01939 -1.01981 D27 1.57088 0.00984 0.00000 0.01020 0.01020 1.58108 D28 3.14103 0.01370 0.00000 0.01542 0.01537 -3.12679 D29 -0.53208 0.00323 0.00000 0.00618 0.00618 -0.52590 D30 1.03808 0.00463 0.00000 0.00453 0.00443 1.04252 D31 -2.63503 -0.00583 0.00000 -0.00471 -0.00476 -2.63979 D32 1.03819 -0.00233 0.00000 0.00155 0.00142 1.03961 D33 -2.59756 -0.02279 0.00000 -0.02679 -0.02644 -2.62401 D34 -1.03909 0.01586 0.00000 0.01524 0.01497 -1.02412 D35 1.60835 -0.00460 0.00000 -0.01310 -0.01290 1.59545 D36 3.14112 0.00917 0.00000 0.01202 0.01176 -3.13030 D37 -0.49463 -0.01129 0.00000 -0.01632 -0.01610 -0.51073 D38 0.00090 -0.00544 0.00000 -0.00269 -0.00262 -0.00171 D39 -2.57978 0.00261 0.00000 0.00418 0.00418 -2.57560 D40 2.50113 -0.00891 0.00000 -0.00333 -0.00324 2.49790 D41 -0.07955 -0.00086 0.00000 0.00353 0.00356 -0.07599 D42 -0.71525 0.01217 0.00000 0.01792 0.01795 -0.69730 D43 -3.13183 -0.00611 0.00000 -0.01082 -0.01081 3.14055 D44 -3.13334 0.00543 0.00000 0.00969 0.00967 -3.12367 D45 0.73327 -0.01285 0.00000 -0.01905 -0.01909 0.71418 D46 1.14964 -0.02562 0.00000 -0.04319 -0.04321 1.10643 D47 2.48736 0.02727 0.00000 0.04044 0.04041 2.52777 D48 -2.59852 -0.03206 0.00000 -0.04848 -0.04846 -2.64698 D49 -1.26080 0.02083 0.00000 0.03515 0.03517 -1.22564 D50 0.00078 -0.00819 0.00000 -0.01015 -0.01007 -0.00929 D51 -2.60510 0.02629 0.00000 0.03095 0.03141 -2.57370 Item Value Threshold Converged? Maximum Force 0.203947 0.000450 NO RMS Force 0.035880 0.000300 NO Maximum Displacement 0.168676 0.001800 NO RMS Displacement 0.047859 0.001200 NO Predicted change in Energy=-1.035969D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.892746 0.269271 1.085452 2 6 0 -0.373633 0.243892 1.072756 3 6 0 -1.242772 2.652083 1.075948 4 6 0 -2.401076 1.663236 1.084120 5 1 0 -2.288310 -0.292081 1.960871 6 1 0 -3.066414 1.842760 1.958276 7 6 0 0.110448 0.986751 -0.157606 8 6 0 -0.393283 2.394707 -0.160101 9 1 0 -1.629494 3.709323 1.056470 10 1 0 0.005666 -0.807804 1.063631 11 6 0 -0.793966 3.308835 -1.711184 12 1 0 -0.482096 3.918421 -0.879506 13 1 0 -0.451456 3.785164 -2.600994 14 6 0 0.183811 0.248214 -1.638006 15 1 0 0.526483 -0.764233 -1.645370 16 1 0 0.523026 0.767176 -2.507528 17 8 0 0.135837 0.953913 2.316031 18 16 0 -0.367806 2.409539 2.369786 19 8 0 0.350315 3.555953 2.942026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519378 0.000000 3 C 2.469889 2.560234 0.000000 4 C 1.483758 2.474912 1.523008 0.000000 5 H 1.112629 2.177614 3.247205 2.145850 0.000000 6 H 2.148298 3.254472 2.181553 1.113128 2.272223 7 C 2.464297 1.516564 2.475115 2.882233 3.446360 8 C 2.883968 2.479179 1.521740 2.472724 3.912605 9 H 3.450232 3.686009 1.125917 2.186910 4.154902 10 H 2.182782 1.118041 3.678256 3.449473 2.516612 11 C 4.274043 4.161836 2.898423 3.620017 5.355712 12 H 4.378047 4.162362 2.450723 3.553051 5.390592 13 H 5.294215 5.103244 3.928099 4.677997 6.388159 14 C 3.424873 2.767488 3.896058 4.011719 4.399456 15 H 3.791858 3.035577 4.712435 4.681166 4.599017 16 H 4.358139 3.727769 4.417264 4.717333 5.384443 17 O 2.469455 1.519679 2.514389 2.908036 2.748659 18 S 2.925013 2.524351 1.580636 2.518748 3.339805 19 O 4.390953 3.871436 2.614795 3.821563 4.767848 6 7 8 9 10 6 H 0.000000 7 C 3.911798 0.000000 8 C 3.455111 1.495357 0.000000 9 H 2.522310 3.451634 2.176345 0.000000 10 H 4.154943 2.173207 3.451486 4.803981 0.000000 11 C 4.558325 2.936604 1.844461 2.918631 5.028492 12 H 4.363493 3.076839 1.687346 2.260143 5.133313 13 H 5.603381 3.757259 2.809753 3.843250 5.893539 14 C 5.102918 1.656020 2.669208 4.746319 2.906158 15 H 5.717655 2.335052 3.609832 5.653395 2.758955 16 H 5.829611 2.395948 2.999816 5.098201 3.937182 17 O 3.342521 2.473986 2.913261 3.506448 2.165432 18 S 2.788021 2.939518 2.530059 2.237431 3.492394 19 O 3.946749 4.033119 3.394794 2.738337 4.763352 11 12 13 14 15 11 C 0.000000 12 H 1.077287 0.000000 13 H 1.065816 1.726910 0.000000 14 C 3.213845 3.806464 3.720339 0.000000 15 H 4.282265 4.850879 4.750431 1.068891 0.000000 16 H 2.971307 3.686607 3.172791 1.067922 1.757425 17 O 4.756959 4.402455 5.704212 4.016805 4.335588 18 S 4.200556 3.584367 5.158295 4.586720 5.195580 19 O 4.798209 3.927900 5.605395 5.652039 6.303906 16 17 18 19 16 H 0.000000 17 O 4.842676 0.000000 18 S 5.222943 1.541231 0.000000 19 O 6.124112 2.684862 1.468816 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 -0.332293 -1.563223 1.241326 2 6 0 -0.354186 -1.496485 -0.276427 3 6 0 0.405414 0.735773 0.720984 4 6 0 0.104383 -0.270399 1.823958 5 1 0 0.323312 -2.392112 1.589277 6 1 0 0.991549 -0.411971 2.481184 7 6 0 -1.289982 -0.379324 -0.696191 8 6 0 -0.850027 0.927390 -0.117375 9 1 0 0.719072 1.722019 1.164410 10 1 0 -0.693255 -2.468943 -0.711598 11 6 0 -2.035530 2.256775 0.361533 12 1 0 -1.054985 2.592048 0.067132 13 1 0 -2.731407 3.006538 0.062244 14 6 0 -2.927427 -0.611683 -0.780950 15 1 0 -3.252466 -1.549578 -1.177472 16 1 0 -3.590663 0.171954 -1.075041 17 8 0 1.048441 -1.183596 -0.770555 18 16 0 1.556761 0.150699 -0.190333 19 8 0 2.458876 1.099336 -0.856440 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5198888 0.9573365 0.8030268 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 345.9182034503 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\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\exo\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 -0.004261 0.008329 -0.001553 Ang= -1.09 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) = 0.467682359734 A.U. after 21 cycles NFock= 20 Conv=0.59D-08 -V/T= 1.0138 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 -0.004225373 0.112896838 0.058989681 2 6 0.014573785 -0.032379734 -0.036675156 3 6 -0.087991818 0.035191478 -0.173819534 4 6 0.064708504 -0.090919464 0.051609913 5 1 -0.010578397 -0.014750955 -0.030813661 6 1 -0.019989316 0.005335643 -0.032084692 7 6 -0.046597326 -0.028415188 -0.155210172 8 6 -0.006620012 -0.034028964 -0.103264352 9 1 -0.005087044 0.004422742 -0.004718843 10 1 0.002917074 0.006873832 0.010247054 11 6 0.046426253 -0.037505706 0.129180181 12 1 -0.022046523 0.056248009 -0.008992210 13 1 -0.000846600 -0.032008685 -0.004551254 14 6 0.036371942 0.070019487 0.158613197 15 1 -0.013965598 -0.003875905 0.005070114 16 1 -0.015330254 0.010221400 0.003923639 17 8 0.001127919 -0.068986967 -0.049073360 18 16 0.067734403 0.052786757 0.209890856 19 8 -0.000581621 -0.011124620 -0.028321401 ------------------------------------------------------------------- Cartesian Forces: Max 0.209890856 RMS 0.063740698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.183575398 RMS 0.032029563 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.10D-01 DEPred=-1.04D-01 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.32D-01 DXNew= 5.0454D-01 9.9586D-01 Trust test= 1.06D+00 RLast= 3.32D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.07367072 RMS(Int)= 0.02132881 Iteration 2 RMS(Cart)= 0.03094808 RMS(Int)= 0.00153960 Iteration 3 RMS(Cart)= 0.00164948 RMS(Int)= 0.00110175 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00110175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87121 -0.00524 -0.02591 0.00000 -0.02609 2.84512 R2 2.80390 -0.07000 -0.14812 0.00000 -0.14827 2.65563 R3 2.10256 -0.01304 -0.02717 0.00000 -0.02717 2.07540 R4 2.86589 -0.00939 -0.03655 0.00000 -0.03687 2.82902 R5 2.11279 -0.00556 -0.01122 0.00000 -0.01122 2.10157 R6 2.87178 -0.01428 -0.02472 0.00000 -0.02475 2.84703 R7 2.87807 -0.00598 -0.01218 0.00000 -0.01211 2.86595 R8 2.87567 -0.01326 -0.01698 0.00000 -0.01784 2.85783 R9 2.12767 0.00598 0.01851 0.00000 0.01851 2.14619 R10 2.98697 0.15683 0.20563 0.00000 0.20671 3.19368 R11 2.10351 -0.01239 -0.02530 0.00000 -0.02530 2.07821 R12 2.82581 -0.04398 -0.10427 0.00000 -0.10585 2.71997 R13 3.12942 -0.18358 -0.40921 0.00000 -0.40921 2.72022 R14 3.48553 -0.10893 -0.19085 0.00000 -0.19085 3.29467 R15 2.03578 0.01850 0.02754 0.00000 0.02754 2.06332 R16 2.01410 -0.01078 -0.01581 0.00000 -0.01581 1.99829 R17 2.01991 -0.00084 -0.00419 0.00000 -0.00419 2.01572 R18 2.01808 -0.00310 -0.00785 0.00000 -0.00785 2.01023 R19 2.91250 0.05495 0.06909 0.00000 0.07076 2.98327 R20 2.77566 -0.02000 -0.01612 0.00000 -0.01612 2.75954 A1 1.93716 0.01972 0.03898 0.00000 0.03761 1.97476 A2 1.93222 0.00905 0.04308 0.00000 0.04077 1.97299 A3 1.93147 0.00600 0.01429 0.00000 0.00967 1.94114 A4 1.89414 -0.01690 -0.01876 0.00000 -0.01740 1.87674 A5 1.93368 0.01555 0.03207 0.00000 0.03173 1.96541 A6 1.89711 0.00004 -0.01300 0.00000 -0.01357 1.88354 A7 1.92395 0.00629 0.01255 0.00000 0.01170 1.93565 A8 1.90483 0.00956 0.00261 0.00000 0.00159 1.90642 A9 1.90968 -0.01456 -0.01598 0.00000 -0.01489 1.89480 A10 1.89558 -0.00886 -0.01590 0.00000 -0.01495 1.88063 A11 1.92681 0.01068 0.01828 0.00000 0.01807 1.94487 A12 1.89334 -0.01062 -0.02042 0.00000 -0.02124 1.87210 A13 1.91400 -0.00029 -0.00737 0.00000 -0.00793 1.90607 A14 1.90701 0.00489 0.00685 0.00000 0.00661 1.91362 A15 1.92664 0.00388 0.01801 0.00000 0.01853 1.94517 A16 1.92776 0.01117 0.02020 0.00000 0.01967 1.94743 A17 1.93434 0.00638 0.02003 0.00000 0.01679 1.95114 A18 1.93273 0.01360 0.04416 0.00000 0.04181 1.97454 A19 1.93374 0.01475 0.03216 0.00000 0.03182 1.96556 A20 2.11874 -0.00477 -0.01405 0.00000 -0.01412 2.10463 A21 2.01899 -0.00949 -0.01543 0.00000 -0.01470 2.00429 A22 1.92404 0.00794 0.01274 0.00000 0.01174 1.93578 A23 2.06914 -0.00291 -0.00328 0.00000 -0.00278 2.06636 A24 2.14269 -0.00817 -0.01731 0.00000 -0.01678 2.12590 A25 1.12446 0.07741 0.19309 0.00000 0.19191 1.31637 A26 2.59395 0.00301 0.02160 0.00000 0.02175 2.61570 A27 1.87403 -0.03730 -0.07322 0.00000 -0.07459 1.79944 A28 2.02950 0.00375 0.00336 0.00000 0.00313 2.03263 A29 2.12377 -0.00656 -0.01772 0.00000 -0.01795 2.10583 A30 1.93141 0.01308 0.04156 0.00000 0.04129 1.97270 A31 1.93933 0.02443 0.04333 0.00000 0.04447 1.98380 A32 1.87262 -0.05662 -0.09007 0.00000 -0.08908 1.78354 A33 2.05983 0.00662 0.00124 0.00000 0.00003 2.05986 A34 2.20306 0.03187 0.04757 0.00000 0.04293 2.24599 D1 -1.01725 0.01746 0.04390 0.00000 0.04374 -0.97351 D2 -3.13187 0.01095 0.02055 0.00000 0.02082 -3.11105 D3 1.05242 0.01935 0.02872 0.00000 0.02866 1.08108 D4 3.11380 -0.01052 -0.02905 0.00000 -0.03047 3.08333 D5 0.99919 -0.01703 -0.05241 0.00000 -0.05340 0.94579 D6 -1.09971 -0.00864 -0.04423 0.00000 -0.04556 -1.14527 D7 -0.00390 0.00036 -0.00964 0.00000 -0.01024 -0.01415 D8 -2.15255 -0.02920 -0.09211 0.00000 -0.09240 -2.24495 D9 2.14866 0.03008 0.08059 0.00000 0.08010 2.22875 D10 0.00001 0.00052 -0.00188 0.00000 -0.00206 -0.00205 D11 1.01814 -0.01724 -0.03997 0.00000 -0.03906 0.97908 D12 -1.43907 -0.01495 -0.03955 0.00000 -0.03913 -1.47820 D13 3.13873 -0.00497 -0.00461 0.00000 -0.00383 3.13491 D14 0.68153 -0.00268 -0.00420 0.00000 -0.00390 0.67763 D15 -1.04665 -0.01301 -0.01491 0.00000 -0.01396 -1.06061 D16 2.77933 -0.01071 -0.01449 0.00000 -0.01403 2.76530 D17 -1.02556 0.01233 0.02701 0.00000 0.02752 -0.99804 D18 1.03736 -0.00251 -0.00166 0.00000 -0.00002 1.03734 D19 -3.13927 0.00216 0.00554 0.00000 0.00614 -3.13313 D20 1.02504 -0.01324 -0.02615 0.00000 -0.02573 0.99931 D21 -3.10857 0.01209 0.04174 0.00000 0.04287 -3.06571 D22 3.12409 -0.01267 -0.03398 0.00000 -0.03405 3.09004 D23 -1.00952 0.01266 0.03391 0.00000 0.03454 -0.97498 D24 -1.04593 -0.00808 -0.01347 0.00000 -0.01383 -1.05976 D25 1.10365 0.01725 0.05442 0.00000 0.05476 1.15841 D26 -1.01981 0.01847 0.03879 0.00000 0.03852 -0.98129 D27 1.58108 0.01083 0.02040 0.00000 0.02044 1.60152 D28 -3.12679 0.01106 0.03074 0.00000 0.03036 -3.09642 D29 -0.52590 0.00342 0.01235 0.00000 0.01229 -0.51361 D30 1.04252 0.00338 0.00887 0.00000 0.00830 1.05082 D31 -2.63979 -0.00426 -0.00951 0.00000 -0.00977 -2.64956 D32 1.03961 -0.00029 0.00284 0.00000 0.00198 1.04158 D33 -2.62401 -0.01994 -0.05288 0.00000 -0.05073 -2.67473 D34 -1.02412 0.01370 0.02993 0.00000 0.02822 -0.99590 D35 1.59545 -0.00595 -0.02579 0.00000 -0.02449 1.57097 D36 -3.13030 0.00849 0.02352 0.00000 0.02191 -3.10839 D37 -0.51073 -0.01115 -0.03220 0.00000 -0.03079 -0.54152 D38 -0.00171 -0.00485 -0.00523 0.00000 -0.00480 -0.00651 D39 -2.57560 0.00093 0.00837 0.00000 0.00840 -2.56720 D40 2.49790 -0.00571 -0.00647 0.00000 -0.00589 2.49201 D41 -0.07599 0.00006 0.00713 0.00000 0.00731 -0.06868 D42 -0.69730 0.01331 0.03590 0.00000 0.03610 -0.66120 D43 3.14055 -0.00763 -0.02162 0.00000 -0.02156 3.11899 D44 -3.12367 0.00692 0.01935 0.00000 0.01929 -3.10438 D45 0.71418 -0.01402 -0.03818 0.00000 -0.03838 0.67581 D46 1.10643 -0.02864 -0.08642 0.00000 -0.08687 1.01956 D47 2.52777 0.02644 0.08083 0.00000 0.08106 2.60883 D48 -2.64698 -0.03183 -0.09691 0.00000 -0.09715 -2.74413 D49 -1.22564 0.02325 0.07034 0.00000 0.07079 -1.15485 D50 -0.00929 -0.00798 -0.02014 0.00000 -0.01958 -0.02887 D51 -2.57370 0.02717 0.06282 0.00000 0.06533 -2.50837 Item Value Threshold Converged? Maximum Force 0.183575 0.000450 NO RMS Force 0.032030 0.000300 NO Maximum Displacement 0.327391 0.001800 NO RMS Displacement 0.095526 0.001200 NO Predicted change in Energy=-1.912803D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.869156 0.309579 1.061831 2 6 0 -0.366001 0.234208 1.021920 3 6 0 -1.227191 2.639767 1.034075 4 6 0 -2.356435 1.627687 1.057972 5 1 0 -2.307194 -0.273742 1.882817 6 1 0 -3.073949 1.800091 1.873374 7 6 0 0.091985 0.998082 -0.181373 8 6 0 -0.380820 2.357544 -0.187015 9 1 0 -1.623537 3.702521 0.976526 10 1 0 0.009013 -0.812384 0.993941 11 6 0 -0.760499 3.192198 -1.669873 12 1 0 -0.559933 3.988289 -0.950029 13 1 0 -0.447823 3.614476 -2.587540 14 6 0 0.137590 0.368405 -1.475018 15 1 0 0.450773 -0.651026 -1.496648 16 1 0 0.443296 0.915956 -2.334281 17 8 0 0.164689 0.900807 2.264419 18 16 0 -0.307369 2.398005 2.431094 19 8 0 0.435094 3.534656 2.968877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505573 0.000000 3 C 2.417160 2.555095 0.000000 4 C 1.405298 2.430002 1.516598 0.000000 5 H 1.098252 2.183434 3.221072 2.073216 0.000000 6 H 2.081287 3.241905 2.195448 1.099741 2.211061 7 C 2.421914 1.497054 2.431598 2.815517 3.410934 8 C 2.822928 2.443420 1.512301 2.446577 3.862485 9 H 3.402889 3.689533 1.135715 2.201978 4.135144 10 H 2.188819 1.112103 3.667036 3.399027 2.538710 11 C 4.123205 4.018842 2.798985 3.526450 5.198713 12 H 4.392556 4.244917 2.490063 3.582168 5.407665 13 H 5.124494 4.945818 3.830610 4.569452 6.209637 14 C 3.235135 2.550748 3.649283 3.771206 4.202901 15 H 3.584780 2.791763 4.477660 4.427079 4.378299 16 H 4.153156 3.519066 4.136167 4.455607 5.173441 17 O 2.435630 1.506582 2.544613 2.887894 2.763221 18 S 2.945434 2.582872 1.690025 2.584091 3.382032 19 O 4.398581 3.914761 2.703234 3.883390 4.817008 6 7 8 9 10 6 H 0.000000 7 C 3.858541 0.000000 8 C 3.436408 1.439345 0.000000 9 H 2.554852 3.405544 2.169593 0.000000 10 H 4.135587 2.160101 3.405154 4.801030 0.000000 11 C 4.454729 2.785051 1.743465 2.829963 4.870804 12 H 4.368076 3.155498 1.809309 2.219128 5.210487 13 H 5.485279 3.595352 2.710515 3.754014 5.712513 14 C 4.855455 1.439477 2.425774 4.497552 2.739810 15 H 5.457901 2.139681 3.384993 5.419660 2.534605 16 H 5.554914 2.182929 2.714424 4.795643 3.775291 17 O 3.383844 2.448805 2.903307 3.564550 2.138545 18 S 2.884878 2.990694 2.619452 2.355808 3.531586 19 O 4.064754 4.059064 3.465683 2.869774 4.793607 11 12 13 14 15 11 C 0.000000 12 H 1.091861 0.000000 13 H 1.057449 1.683374 0.000000 14 C 2.969570 3.723669 3.481005 0.000000 15 H 4.033306 4.779494 4.493554 1.066672 0.000000 16 H 2.659294 3.515943 2.853112 1.063767 1.776827 17 O 4.645977 4.515561 5.592914 3.777245 4.078683 18 S 4.201666 3.744968 5.165871 4.424362 5.029764 19 O 4.802574 4.068622 5.626694 5.464601 6.120546 16 17 18 19 16 H 0.000000 17 O 4.607157 0.000000 18 S 5.046659 1.578677 0.000000 19 O 5.914485 2.739807 1.460286 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 -0.388191 -1.536856 1.192711 2 6 0 -0.387379 -1.474488 -0.311570 3 6 0 0.318635 0.734126 0.761780 4 6 0 -0.011982 -0.324693 1.796025 5 1 0 0.198444 -2.376733 1.588470 6 1 0 0.787136 -0.468563 2.537741 7 6 0 -1.282373 -0.344808 -0.716511 8 6 0 -0.894722 0.908304 -0.123930 9 1 0 0.569996 1.727826 1.250886 10 1 0 -0.716134 -2.428429 -0.779213 11 6 0 -2.068754 2.122819 0.307664 12 1 0 -1.133731 2.674139 0.189597 13 1 0 -2.801428 2.829339 0.020930 14 6 0 -2.703064 -0.542869 -0.836932 15 1 0 -3.020072 -1.477990 -1.240474 16 1 0 -3.342419 0.264067 -1.104661 17 8 0 1.019466 -1.179115 -0.762492 18 16 0 1.612977 0.152026 -0.155839 19 8 0 2.500229 1.125954 -0.785668 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5793969 0.9765113 0.8273990 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 349.1159167452 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\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\exo\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999811 -0.009186 0.017048 -0.001697 Ang= -2.23 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) = 0.292223924111 A.U. after 18 cycles NFock= 17 Conv=0.88D-08 -V/T= 1.0086 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 -0.002203861 0.060939602 0.051783834 2 6 0.019120491 -0.027326177 -0.011023933 3 6 -0.049040826 0.040674126 -0.110714030 4 6 0.047970076 -0.042364908 0.048983268 5 1 -0.009803428 -0.021490209 -0.023910020 6 1 -0.021849454 0.010536641 -0.026065406 7 6 -0.034985709 -0.029931593 -0.106016693 8 6 -0.032962241 0.033910264 -0.124353062 9 1 -0.000206056 -0.005294733 0.000686985 10 1 0.002931334 0.002816288 0.010636451 11 6 0.056882076 -0.029090747 0.165434653 12 1 -0.027198226 0.036896618 -0.013279373 13 1 0.001100415 -0.034674982 -0.006569389 14 6 0.050694804 0.031998904 0.094908457 15 1 -0.011765209 -0.011147934 -0.005133787 16 1 -0.012805754 0.005776508 -0.008498190 17 8 -0.001509260 -0.049357726 -0.040291823 18 16 0.026536663 0.037716508 0.130989068 19 8 -0.000905836 -0.010586452 -0.027567011 ------------------------------------------------------------------- Cartesian Forces: Max 0.165434653 RMS 0.048920938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.143391287 RMS 0.022600321 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 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00560 0.00717 0.01148 Eigenvalues --- 0.01641 0.01706 0.01770 0.02166 0.02529 Eigenvalues --- 0.03301 0.04882 0.05386 0.05640 0.06898 Eigenvalues --- 0.07107 0.07542 0.09143 0.09338 0.10417 Eigenvalues --- 0.11223 0.11754 0.12932 0.15465 0.15818 Eigenvalues --- 0.15919 0.16000 0.16000 0.18338 0.20461 Eigenvalues --- 0.20851 0.21074 0.21801 0.25968 0.27464 Eigenvalues --- 0.28001 0.28485 0.29765 0.29828 0.31399 Eigenvalues --- 0.31456 0.31535 0.31582 0.36749 0.37059 Eigenvalues --- 0.37230 0.37230 0.42235 0.48761 0.65038 Eigenvalues --- 0.86259 RFO step: Lambda=-1.29037124D-01 EMin= 2.29849261D-03 Quartic linear search produced a step of 0.80413. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.790 Iteration 1 RMS(Cart)= 0.06472910 RMS(Int)= 0.04273551 Iteration 2 RMS(Cart)= 0.03192471 RMS(Int)= 0.02042795 Iteration 3 RMS(Cart)= 0.03046909 RMS(Int)= 0.00233658 Iteration 4 RMS(Cart)= 0.00121864 RMS(Int)= 0.00219624 Iteration 5 RMS(Cart)= 0.00000061 RMS(Int)= 0.00219624 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84512 0.00703 -0.02098 0.02669 0.00531 2.85043 R2 2.65563 -0.01705 -0.11923 0.02763 -0.09153 2.56410 R3 2.07540 -0.00255 -0.02185 0.00668 -0.01516 2.06023 R4 2.82902 0.01440 -0.02965 0.05111 0.02112 2.85014 R5 2.10157 -0.00193 -0.00902 0.00064 -0.00839 2.09318 R6 2.84703 -0.01635 -0.01990 -0.03101 -0.05155 2.79548 R7 2.86595 -0.00317 -0.00974 -0.00387 -0.01314 2.85281 R8 2.85783 -0.01066 -0.01434 -0.01419 -0.02970 2.82814 R9 2.14619 -0.00492 0.01489 -0.01951 -0.00462 2.14157 R10 3.19368 0.08206 0.16622 0.05661 0.22454 3.41822 R11 2.07821 -0.00342 -0.02034 0.00371 -0.01663 2.06158 R12 2.71997 0.01070 -0.08511 0.07933 -0.00771 2.71226 R13 2.72022 -0.08386 -0.32905 0.00911 -0.31995 2.40027 R14 3.29467 -0.14339 -0.15347 -0.45280 -0.60627 2.68840 R15 2.06332 0.01315 0.02215 0.01517 0.03732 2.10064 R16 1.99829 -0.00782 -0.01271 -0.00922 -0.02194 1.97635 R17 2.01572 0.00730 -0.00337 0.01768 0.01431 2.03002 R18 2.01023 0.00616 -0.00631 0.01690 0.01058 2.02081 R19 2.98327 0.04483 0.05690 0.04112 0.09966 3.08293 R20 2.75954 -0.01885 -0.01296 -0.01588 -0.02884 2.73070 A1 1.97476 0.00775 0.03024 0.00025 0.02849 2.00325 A2 1.97299 0.00685 0.03278 0.01036 0.03910 2.01209 A3 1.94114 0.00695 0.00778 0.02871 0.03025 1.97139 A4 1.87674 -0.00414 -0.01399 0.00729 -0.00515 1.87159 A5 1.96541 0.01105 0.02551 0.01701 0.04191 2.00732 A6 1.88354 -0.00691 -0.01091 -0.02280 -0.03444 1.84910 A7 1.93565 0.00155 0.00941 0.00051 0.00848 1.94413 A8 1.90642 0.00536 0.00128 0.00744 0.00752 1.91394 A9 1.89480 -0.00704 -0.01197 -0.00998 -0.02030 1.87450 A10 1.88063 0.00133 -0.01202 0.01597 0.00461 1.88524 A11 1.94487 0.00815 0.01453 0.01840 0.03257 1.97745 A12 1.87210 -0.01408 -0.01708 -0.03373 -0.05103 1.82107 A13 1.90607 -0.00283 -0.00638 -0.00202 -0.00907 1.89700 A14 1.91362 0.00260 0.00532 0.00037 0.00553 1.91916 A15 1.94517 0.00465 0.01490 0.00111 0.01646 1.96163 A16 1.94743 0.00973 0.01582 0.01588 0.03082 1.97825 A17 1.95114 0.00585 0.01350 0.02688 0.03488 1.98602 A18 1.97454 0.00705 0.03362 0.00700 0.03565 2.01019 A19 1.96556 -0.00260 0.02559 -0.02744 -0.00282 1.96275 A20 2.10463 -0.00120 -0.01135 0.00871 -0.00331 2.10132 A21 2.00429 0.00755 -0.01182 0.04621 0.03512 2.03941 A22 1.93578 0.00952 0.00944 0.02177 0.02994 1.96573 A23 2.06636 -0.00614 -0.00224 -0.01202 -0.01340 2.05296 A24 2.12590 -0.00385 -0.01350 0.00203 -0.01097 2.11493 A25 1.31637 0.05916 0.15432 0.10145 0.26188 1.57825 A26 2.61570 -0.01491 0.01749 -0.07111 -0.05178 2.56392 A27 1.79944 -0.02597 -0.05998 -0.01986 -0.07265 1.72679 A28 2.03263 0.01283 0.00252 0.05413 0.05240 2.08502 A29 2.10583 0.00329 -0.01443 0.03456 0.01590 2.12173 A30 1.97270 -0.00045 0.03320 -0.01917 0.00932 1.98202 A31 1.98380 0.01739 0.03576 0.02465 0.06133 2.04514 A32 1.78354 -0.02714 -0.07163 -0.01242 -0.08278 1.70076 A33 2.05986 -0.00620 0.00002 -0.03474 -0.03654 2.02332 A34 2.24599 0.01639 0.03452 0.01181 0.03643 2.28243 D1 -0.97351 0.00987 0.03517 0.00488 0.03999 -0.93352 D2 -3.11105 0.00373 0.01674 -0.01170 0.00496 -3.10609 D3 1.08108 0.01033 0.02304 0.00548 0.02855 1.10963 D4 3.08333 -0.01244 -0.02451 -0.04421 -0.07018 3.01315 D5 0.94579 -0.01858 -0.04294 -0.06080 -0.10521 0.84058 D6 -1.14527 -0.01198 -0.03663 -0.04361 -0.08162 -1.22688 D7 -0.01415 -0.00005 -0.00824 0.00256 -0.00626 -0.02041 D8 -2.24495 -0.02222 -0.07430 -0.04159 -0.11694 -2.36189 D9 2.22875 0.02178 0.06441 0.04154 0.10596 2.33471 D10 -0.00205 -0.00039 -0.00166 -0.00261 -0.00472 -0.00677 D11 0.97908 -0.01007 -0.03141 -0.00546 -0.03614 0.94294 D12 -1.47820 -0.01829 -0.03147 -0.06133 -0.09222 -1.57042 D13 3.13491 0.00189 -0.00308 0.02087 0.01849 -3.12979 D14 0.67763 -0.00634 -0.00314 -0.03500 -0.03760 0.64003 D15 -1.06061 -0.00245 -0.01123 0.01359 0.00342 -1.05720 D16 2.76530 -0.01067 -0.01128 -0.04229 -0.05267 2.71263 D17 -0.99804 0.00747 0.02213 0.00821 0.03123 -0.96681 D18 1.03734 0.00161 -0.00002 0.00827 0.01035 1.04769 D19 -3.13313 0.00243 0.00494 0.00728 0.01276 -3.12037 D20 0.99931 -0.00831 -0.02069 -0.01474 -0.03521 0.96410 D21 -3.06571 0.01356 0.03447 0.04084 0.07663 -2.98907 D22 3.09004 -0.00610 -0.02738 0.00386 -0.02350 3.06654 D23 -0.97498 0.01577 0.02778 0.05944 0.08835 -0.88663 D24 -1.05976 -0.00462 -0.01112 -0.00571 -0.01779 -1.07755 D25 1.15841 0.01725 0.04404 0.04987 0.09406 1.25247 D26 -0.98129 0.01446 0.03097 0.02720 0.05780 -0.92349 D27 1.60152 0.01272 0.01644 0.04762 0.06400 1.66552 D28 -3.09642 0.00545 0.02442 -0.00349 0.02085 -3.07557 D29 -0.51361 0.00372 0.00988 0.01694 0.02705 -0.48657 D30 1.05082 -0.00015 0.00668 -0.00380 0.00277 1.05359 D31 -2.64956 -0.00189 -0.00786 0.01662 0.00897 -2.64059 D32 1.04158 0.00265 0.00159 0.01224 0.01214 1.05372 D33 -2.67473 -0.01326 -0.04079 -0.02677 -0.06348 -2.73821 D34 -0.99590 0.00753 0.02269 0.01187 0.03159 -0.96431 D35 1.57097 -0.00838 -0.01969 -0.02714 -0.04402 1.52695 D36 -3.10839 0.00630 0.01762 0.01343 0.02835 -3.08004 D37 -0.54152 -0.00961 -0.02476 -0.02558 -0.04726 -0.58879 D38 -0.00651 -0.00506 -0.00386 -0.01573 -0.01901 -0.02553 D39 -2.56720 -0.00263 0.00676 -0.03208 -0.02526 -2.59246 D40 2.49201 -0.00066 -0.00473 0.02342 0.01976 2.51177 D41 -0.06868 0.00178 0.00588 0.00707 0.01352 -0.05516 D42 -0.66120 0.01495 0.02903 0.06864 0.09877 -0.56243 D43 3.11899 -0.01087 -0.01734 -0.03949 -0.05750 3.06149 D44 -3.10438 0.01033 0.01551 0.03869 0.05487 -3.04951 D45 0.67581 -0.01549 -0.03086 -0.06943 -0.10139 0.57442 D46 1.01956 -0.03100 -0.06986 -0.10456 -0.17246 0.84709 D47 2.60883 0.02199 0.06518 0.04618 0.10951 2.71835 D48 -2.74413 -0.02867 -0.07812 -0.07607 -0.15235 -2.89647 D49 -1.15485 0.02432 0.05692 0.07466 0.12963 -1.02522 D50 -0.02887 -0.00654 -0.01574 -0.01290 -0.02793 -0.05680 D51 -2.50837 0.02540 0.05253 0.05582 0.11238 -2.39599 Item Value Threshold Converged? Maximum Force 0.143391 0.000450 NO RMS Force 0.022600 0.000300 NO Maximum Displacement 0.418943 0.001800 NO RMS Displacement 0.101817 0.001200 NO Predicted change in Energy=-1.846534D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.856200 0.352663 1.060099 2 6 0 -0.355930 0.231678 0.961284 3 6 0 -1.235001 2.665243 0.961922 4 6 0 -2.326207 1.625448 1.046301 5 1 0 -2.323624 -0.264864 1.827413 6 1 0 -3.094657 1.818954 1.796096 7 6 0 0.075634 1.007794 -0.257796 8 6 0 -0.398970 2.362224 -0.241824 9 1 0 -1.630255 3.723580 0.872491 10 1 0 0.029573 -0.806445 0.936652 11 6 0 -0.707431 3.048797 -1.449043 12 1 0 -0.730363 4.016538 -0.902572 13 1 0 -0.361743 3.392781 -2.374222 14 6 0 0.146104 0.437938 -1.390767 15 1 0 0.413786 -0.601063 -1.443890 16 1 0 0.379450 0.985441 -2.279213 17 8 0 0.184755 0.875603 2.178393 18 16 0 -0.262870 2.417613 2.467102 19 8 0 0.506485 3.555196 2.916647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508380 0.000000 3 C 2.396571 2.587470 0.000000 4 C 1.356864 2.414915 1.509644 0.000000 5 H 1.090228 2.206480 3.243409 2.045342 0.000000 6 H 2.055597 3.273680 2.206892 1.090941 2.222109 7 C 2.428585 1.508231 2.439798 2.801965 3.424061 8 C 2.803009 2.447151 1.496587 2.432354 3.858449 9 H 3.383686 3.718220 1.133270 2.217367 4.159366 10 H 2.216960 1.107664 3.694916 3.387599 2.573773 11 C 3.858057 3.724163 2.497638 3.297438 4.932301 12 H 4.306224 4.235484 2.357329 3.473059 5.321814 13 H 4.823928 4.595455 3.524451 4.322333 5.906022 14 C 3.165950 2.413861 3.521858 3.669033 4.117059 15 H 3.511750 2.659095 4.378948 4.320413 4.278770 16 H 4.068113 3.407311 3.991634 4.334655 5.072894 17 O 2.385277 1.479302 2.588111 2.854616 2.777736 18 S 2.963508 2.656023 1.808846 2.627463 3.442615 19 O 4.391500 3.951325 2.765092 3.904647 4.877377 6 7 8 9 10 6 H 0.000000 7 C 3.863573 0.000000 8 C 3.422716 1.435265 0.000000 9 H 2.573930 3.400456 2.147335 0.000000 10 H 4.170393 2.172623 3.407774 4.824963 0.000000 11 C 4.212159 2.489569 1.422641 2.587751 4.593213 12 H 4.207383 3.180866 1.811950 2.011586 5.217415 13 H 5.228509 3.218497 2.368661 3.501385 5.361764 14 C 4.750351 1.270167 2.306524 4.367291 2.641770 15 H 5.353799 2.027211 3.299486 5.314721 2.420078 16 H 5.419622 2.044243 2.579229 4.633525 3.697980 17 O 3.433745 2.442212 2.899695 3.620858 2.096495 18 S 2.971137 3.086624 2.712908 2.473474 3.580832 19 O 4.151914 4.092919 3.495564 2.961854 4.813703 11 12 13 14 15 11 C 0.000000 12 H 1.111611 0.000000 13 H 1.045841 1.640338 0.000000 14 C 2.747455 3.716572 3.155343 0.000000 15 H 3.818198 4.787937 4.173458 1.074243 0.000000 16 H 2.475466 3.509184 2.520650 1.069367 1.793304 17 O 4.321696 4.493914 5.230789 3.596102 3.918409 18 S 3.991518 3.758965 4.939549 4.355402 4.986595 19 O 4.559526 4.040924 5.364093 5.329258 6.024729 16 17 18 19 16 H 0.000000 17 O 4.463208 0.000000 18 S 4.999120 1.631416 0.000000 19 O 5.797994 2.797990 1.445023 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 -0.483169 -1.499395 1.163796 2 6 0 -0.526801 -1.426798 -0.342205 3 6 0 0.292758 0.740285 0.809782 4 6 0 -0.068319 -0.361866 1.776174 5 1 0 -0.018503 -2.396529 1.573470 6 1 0 0.652470 -0.531136 2.577399 7 6 0 -1.357594 -0.222220 -0.707629 8 6 0 -0.886014 0.979678 -0.080700 9 1 0 0.564823 1.714029 1.321743 10 1 0 -0.898462 -2.341355 -0.844574 11 6 0 -1.783151 2.023603 0.278847 12 1 0 -0.928470 2.719382 0.424069 13 1 0 -2.500414 2.712585 -0.044604 14 6 0 -2.612980 -0.331659 -0.866854 15 1 0 -3.018702 -1.248366 -1.252906 16 1 0 -3.229912 0.521384 -1.054627 17 8 0 0.870917 -1.218687 -0.779707 18 16 0 1.665465 0.060605 -0.152316 19 8 0 2.539253 1.027507 -0.776565 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6422049 1.0010476 0.8635700 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9975931173 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\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\exo\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999497 -0.009809 0.002997 0.029993 Ang= -3.63 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) = 0.135295513119 A.U. after 16 cycles NFock= 15 Conv=0.60D-08 -V/T= 1.0039 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 0.009425693 0.014543484 0.041602277 2 6 0.013030106 -0.012678467 0.001056170 3 6 -0.024747528 0.030777226 -0.036996854 4 6 0.029894619 0.001500959 0.043083699 5 1 -0.007827078 -0.022716519 -0.019638398 6 1 -0.020743843 0.011616035 -0.021438465 7 6 -0.033470536 0.022381582 0.078857867 8 6 -0.036202926 0.026395800 -0.082206517 9 1 0.000604676 -0.008446380 0.006538552 10 1 0.001069508 0.000765533 0.009132357 11 6 0.054017142 0.027492115 0.112496786 12 1 -0.030401226 0.027987768 -0.020403522 13 1 -0.000188645 -0.029532507 -0.015327738 14 6 0.058847366 -0.059962520 -0.084583802 15 1 -0.007129523 -0.012928938 -0.010490034 16 1 -0.007340312 0.000386903 -0.016861306 17 8 0.001103440 -0.023842230 -0.021605995 18 16 -0.003265284 0.010777841 0.057768531 19 8 0.003324352 -0.004517688 -0.020983608 ------------------------------------------------------------------- Cartesian Forces: Max 0.112496786 RMS 0.034091621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.134835565 RMS 0.019603590 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= -1.57D-01 DEPred=-1.85D-01 R= 8.50D-01 TightC=F SS= 1.41D+00 RLast= 9.43D-01 DXNew= 8.4853D-01 2.8276D+00 Trust test= 8.50D-01 RLast= 9.43D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00553 0.00682 0.01052 Eigenvalues --- 0.01086 0.01429 0.01524 0.02116 0.02239 Eigenvalues --- 0.03162 0.05091 0.05397 0.05617 0.07011 Eigenvalues --- 0.07337 0.08592 0.09822 0.10115 0.10485 Eigenvalues --- 0.11538 0.12157 0.13252 0.15372 0.15999 Eigenvalues --- 0.15999 0.16248 0.17007 0.17186 0.20671 Eigenvalues --- 0.20990 0.21581 0.25543 0.26996 0.27892 Eigenvalues --- 0.28273 0.29510 0.29766 0.30079 0.31446 Eigenvalues --- 0.31486 0.31580 0.31664 0.36733 0.37117 Eigenvalues --- 0.37230 0.37354 0.45916 0.62250 0.68345 Eigenvalues --- 0.86180 RFO step: Lambda=-1.14612596D-01 EMin= 2.30000027D-03 Quartic linear search produced a step of 0.18320. Iteration 1 RMS(Cart)= 0.07578331 RMS(Int)= 0.01726773 Iteration 2 RMS(Cart)= 0.02131362 RMS(Int)= 0.00186041 Iteration 3 RMS(Cart)= 0.00121447 RMS(Int)= 0.00149420 Iteration 4 RMS(Cart)= 0.00000344 RMS(Int)= 0.00149420 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00149420 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85043 0.00653 0.00097 -0.00049 0.00041 2.85083 R2 2.56410 0.02332 -0.01677 -0.01558 -0.03203 2.53207 R3 2.06023 0.00240 -0.00278 -0.00554 -0.00832 2.05191 R4 2.85014 0.01979 0.00387 0.01974 0.02350 2.87364 R5 2.09318 -0.00055 -0.00154 -0.00514 -0.00668 2.08651 R6 2.79548 -0.01108 -0.00944 -0.03308 -0.04321 2.75226 R7 2.85281 -0.00273 -0.00241 -0.01312 -0.01518 2.83764 R8 2.82814 0.01239 -0.00544 0.02385 0.01795 2.84608 R9 2.14157 -0.00861 -0.00085 -0.00935 -0.01020 2.13137 R10 3.41822 0.02507 0.04114 0.10024 0.14227 3.56049 R11 2.06158 0.00194 -0.00305 -0.00534 -0.00839 2.05319 R12 2.71226 0.05434 -0.00141 0.06564 0.06350 2.77576 R13 2.40027 0.13484 -0.05861 0.29437 0.23576 2.63603 R14 2.68840 -0.05770 -0.11107 -0.17731 -0.28838 2.40003 R15 2.10064 0.01496 0.00684 0.03625 0.04309 2.14373 R16 1.97635 0.00378 -0.00402 0.00224 -0.00178 1.97457 R17 2.03002 0.01125 0.00262 0.01628 0.01890 2.04893 R18 2.02081 0.01260 0.00194 0.01753 0.01947 2.04029 R19 3.08293 0.02236 0.01826 0.04894 0.06745 3.15038 R20 2.73070 -0.00831 -0.00528 -0.01274 -0.01802 2.71268 A1 2.00325 0.00070 0.00522 0.01452 0.01892 2.02218 A2 2.01209 0.00335 0.00716 0.03078 0.03404 2.04613 A3 1.97139 0.00665 0.00554 0.03247 0.03347 2.00487 A4 1.87159 0.00567 -0.00094 0.01137 0.01111 1.88270 A5 2.00732 0.00542 0.00768 0.02398 0.03098 2.03830 A6 1.84910 -0.00839 -0.00631 -0.02493 -0.03140 1.81769 A7 1.94413 -0.00426 0.00155 -0.00336 -0.00281 1.94132 A8 1.91394 0.00412 0.00138 0.00486 0.00609 1.92003 A9 1.87450 -0.00267 -0.00372 -0.01338 -0.01634 1.85816 A10 1.88524 0.00739 0.00084 0.01361 0.01462 1.89986 A11 1.97745 0.00476 0.00597 0.01874 0.02433 2.00178 A12 1.82107 -0.01312 -0.00935 -0.03857 -0.04736 1.77371 A13 1.89700 -0.00410 -0.00166 -0.00909 -0.01115 1.88584 A14 1.91916 0.00125 0.00101 0.00146 0.00258 1.92174 A15 1.96163 0.00394 0.00301 0.01351 0.01646 1.97809 A16 1.97825 0.00545 0.00565 0.01742 0.02252 2.00077 A17 1.98602 0.00460 0.00639 0.03157 0.03332 2.01933 A18 2.01019 0.00265 0.00653 0.03185 0.03388 2.04408 A19 1.96275 -0.00795 -0.00052 -0.00513 -0.00637 1.95638 A20 2.10132 -0.00301 -0.00061 -0.00752 -0.00951 2.09181 A21 2.03941 0.01660 0.00643 0.04336 0.04991 2.08932 A22 1.96573 -0.00190 0.00549 -0.00264 0.00240 1.96813 A23 2.05296 0.00164 -0.00245 0.01347 0.01122 2.06418 A24 2.11493 0.00340 -0.00201 0.00768 0.00529 2.12022 A25 1.57825 0.06155 0.04798 0.26863 0.31432 1.89257 A26 2.56392 -0.02088 -0.00949 -0.03648 -0.04769 2.51624 A27 1.72679 -0.01979 -0.01331 -0.05136 -0.06724 1.65955 A28 2.08502 0.01175 0.00960 0.03419 0.03976 2.12479 A29 2.12173 0.00893 0.00291 0.02206 0.02095 2.14268 A30 1.98202 -0.01082 0.00171 -0.00934 -0.01186 1.97017 A31 2.04514 0.00787 0.01124 0.02879 0.04014 2.08528 A32 1.70076 -0.00219 -0.01517 -0.02665 -0.04190 1.65886 A33 2.02332 -0.01346 -0.00669 -0.04536 -0.05371 1.96961 A34 2.28243 0.00215 0.00667 0.00509 0.00508 2.28750 D1 -0.93352 -0.00020 0.00733 0.01675 0.02439 -0.90914 D2 -3.10609 -0.00283 0.00091 -0.00442 -0.00362 -3.10970 D3 1.10963 0.00312 0.00523 0.01548 0.02107 1.13070 D4 3.01315 -0.01498 -0.01286 -0.08341 -0.09685 2.91629 D5 0.84058 -0.01761 -0.01927 -0.10459 -0.12486 0.71573 D6 -1.22688 -0.01166 -0.01495 -0.08469 -0.10018 -1.32706 D7 -0.02041 0.00042 -0.00115 -0.00438 -0.00577 -0.02617 D8 -2.36189 -0.01394 -0.02142 -0.10271 -0.12528 -2.48717 D9 2.33471 0.01342 0.01941 0.09291 0.11304 2.44776 D10 -0.00677 -0.00093 -0.00087 -0.00542 -0.00647 -0.01324 D11 0.94294 -0.00362 -0.00662 -0.02260 -0.02903 0.91391 D12 -1.57042 -0.01823 -0.01690 -0.08577 -0.10178 -1.67220 D13 -3.12979 0.00445 0.00339 0.01375 0.01703 -3.11276 D14 0.64003 -0.01016 -0.00689 -0.04942 -0.05572 0.58431 D15 -1.05720 0.00113 0.00063 -0.00183 -0.00107 -1.05827 D16 2.71263 -0.01348 -0.00965 -0.06500 -0.07383 2.63880 D17 -0.96681 0.00266 0.00572 0.01921 0.02510 -0.94171 D18 1.04769 0.00684 0.00190 0.02160 0.02431 1.07200 D19 -3.12037 0.00245 0.00234 0.01224 0.01455 -3.10582 D20 0.96410 -0.00187 -0.00645 -0.01549 -0.02225 0.94184 D21 -2.98907 0.01365 0.01404 0.08401 0.09868 -2.89039 D22 3.06654 0.00108 -0.00431 -0.00571 -0.01009 3.05645 D23 -0.88663 0.01660 0.01618 0.09379 0.11085 -0.77579 D24 -1.07755 -0.00015 -0.00326 -0.00423 -0.00828 -1.08583 D25 1.25247 0.01537 0.01723 0.09528 0.11265 1.36512 D26 -0.92349 0.00734 0.01059 0.03222 0.04255 -0.88093 D27 1.66552 0.01364 0.01172 0.06524 0.07684 1.74237 D28 -3.07557 -0.00053 0.00382 0.00650 0.01052 -3.06505 D29 -0.48657 0.00577 0.00496 0.03953 0.04481 -0.44175 D30 1.05359 -0.00355 0.00051 -0.00526 -0.00425 1.04934 D31 -2.64059 0.00275 0.00164 0.02777 0.03004 -2.61054 D32 1.05372 0.00292 0.00222 0.00897 0.01042 1.06414 D33 -2.73821 -0.00771 -0.01163 -0.04866 -0.05769 -2.79590 D34 -0.96431 0.00068 0.00579 0.01279 0.01685 -0.94746 D35 1.52695 -0.00995 -0.00806 -0.04483 -0.05126 1.47568 D36 -3.08004 0.00237 0.00519 0.01425 0.01808 -3.06196 D37 -0.58879 -0.00826 -0.00866 -0.04337 -0.05004 -0.63882 D38 -0.02553 -0.00293 -0.00348 -0.00852 -0.01168 -0.03721 D39 -2.59246 -0.00878 -0.00463 -0.04475 -0.04928 -2.64174 D40 2.51177 0.00393 0.00362 0.03332 0.03802 2.54979 D41 -0.05516 -0.00191 0.00248 -0.00291 0.00042 -0.05474 D42 -0.56243 0.01361 0.01809 0.07897 0.09797 -0.46446 D43 3.06149 -0.00716 -0.01053 -0.03107 -0.04180 3.01969 D44 -3.04951 0.00714 0.01005 0.03071 0.04096 -3.00855 D45 0.57442 -0.01363 -0.01857 -0.07933 -0.09881 0.47561 D46 0.84709 -0.03144 -0.03160 -0.19355 -0.22580 0.62129 D47 2.71835 0.02000 0.02006 0.12362 0.14415 2.86250 D48 -2.89647 -0.02638 -0.02791 -0.16071 -0.18909 -3.08556 D49 -1.02522 0.02506 0.02375 0.15646 0.18086 -0.84435 D50 -0.05680 -0.00412 -0.00512 -0.01941 -0.02410 -0.08090 D51 -2.39599 0.01902 0.02059 0.08631 0.10832 -2.28767 Item Value Threshold Converged? Maximum Force 0.134836 0.000450 NO RMS Force 0.019604 0.000300 NO Maximum Displacement 0.418117 0.001800 NO RMS Displacement 0.087723 0.001200 NO Predicted change in Energy=-1.054462D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.851870 0.389981 1.112496 2 6 0 -0.358285 0.238200 0.964074 3 6 0 -1.255944 2.704018 0.979284 4 6 0 -2.315462 1.647103 1.102541 5 1 0 -2.352192 -0.275743 1.809280 6 1 0 -3.141199 1.850140 1.778869 7 6 0 0.070504 1.022521 -0.266130 8 6 0 -0.413079 2.409123 -0.233523 9 1 0 -1.649380 3.756731 0.883884 10 1 0 0.037078 -0.792415 0.939014 11 6 0 -0.649388 3.054388 -1.301601 12 1 0 -0.951621 4.111608 -1.022623 13 1 0 -0.264772 3.312142 -2.238321 14 6 0 0.215451 0.369513 -1.490217 15 1 0 0.451763 -0.687055 -1.548606 16 1 0 0.409588 0.894762 -2.413319 17 8 0 0.183669 0.859140 2.164875 18 16 0 -0.253254 2.421391 2.549216 19 8 0 0.540928 3.559571 2.915879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508597 0.000000 3 C 2.393249 2.624173 0.000000 4 C 1.339914 2.415517 1.501612 0.000000 5 H 1.085826 2.225798 3.281711 2.048942 0.000000 6 H 2.058759 3.317658 2.218701 1.086502 2.267782 7 C 2.448721 1.520665 2.477489 2.820672 3.444165 8 C 2.821138 2.479949 1.506083 2.446386 3.891235 9 H 3.380572 3.748789 1.127873 2.223063 4.196564 10 H 2.235237 1.104132 3.728079 3.392998 2.594788 11 C 3.791159 3.626147 2.386023 3.245944 4.864863 12 H 4.384027 4.393439 2.466081 3.528480 5.406489 13 H 4.720792 4.439955 3.421289 4.258995 5.797699 14 C 3.323905 2.523878 3.703154 3.841893 4.230345 15 H 3.680787 2.797469 4.561344 4.487137 4.393943 16 H 4.219048 3.525264 4.190126 4.511450 5.179561 17 O 2.339024 1.456435 2.623297 2.827560 2.800893 18 S 2.957426 2.700006 1.884132 2.635355 3.496796 19 O 4.361648 3.955962 2.776891 3.886476 4.929943 6 7 8 9 10 6 H 0.000000 7 C 3.896410 0.000000 8 C 3.435816 1.468870 0.000000 9 H 2.581010 3.428766 2.143149 0.000000 10 H 4.217808 2.178872 3.439089 4.852001 0.000000 11 C 4.141091 2.391428 1.270039 2.503920 4.504385 12 H 4.213888 3.340581 1.952220 2.060965 5.373546 13 H 5.152582 3.040446 2.203781 3.444265 5.199419 14 C 4.913886 1.394926 2.476759 4.537311 2.698713 15 H 5.515326 2.170887 3.473285 5.484436 2.524146 16 H 5.576314 2.177549 2.778772 4.827189 3.771401 17 O 3.490821 2.439115 2.917339 3.660197 2.062004 18 S 3.043023 3.160353 2.787353 2.550614 3.606327 19 O 4.215805 4.096718 3.486029 2.994216 4.806417 11 12 13 14 15 11 C 0.000000 12 H 1.134411 0.000000 13 H 1.044897 1.608984 0.000000 14 C 2.827026 3.947654 3.073977 0.000000 15 H 3.907933 5.027257 4.121007 1.084246 0.000000 16 H 2.649779 3.759657 2.515772 1.079673 1.803234 17 O 4.186831 4.693355 5.060281 3.687877 4.031442 18 S 3.922551 4.012804 4.869711 4.554877 5.191496 19 O 4.411259 4.247853 5.222658 5.449411 6.162256 16 17 18 19 16 H 0.000000 17 O 4.583902 0.000000 18 S 5.234186 1.667108 0.000000 19 O 5.959765 2.825591 1.435486 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 -0.449112 -1.464592 1.192681 2 6 0 -0.583163 -1.409768 -0.308948 3 6 0 0.332894 0.768410 0.832394 4 6 0 0.001309 -0.347884 1.780434 5 1 0 -0.079178 -2.389344 1.625117 6 1 0 0.669769 -0.496178 2.624031 7 6 0 -1.403657 -0.178392 -0.659553 8 6 0 -0.865447 1.039205 -0.038775 9 1 0 0.629431 1.736388 1.329567 10 1 0 -0.982496 -2.311144 -0.806103 11 6 0 -1.616185 2.019452 0.258729 12 1 0 -0.968356 2.856660 0.666513 13 1 0 -2.367778 2.650377 -0.100230 14 6 0 -2.777156 -0.296733 -0.872425 15 1 0 -3.223636 -1.223853 -1.214029 16 1 0 -3.422110 0.557330 -1.014914 17 8 0 0.784596 -1.248741 -0.782770 18 16 0 1.716508 -0.000028 -0.189892 19 8 0 2.520819 0.978994 -0.864592 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6277977 0.9758947 0.8510200 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 351.1833824871 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\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\exo\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999814 0.005080 -0.013127 0.013218 Ang= 2.21 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) = 0.709075222437E-01 A.U. after 16 cycles NFock= 15 Conv=0.81D-08 -V/T= 1.0021 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 0.010771245 -0.005973524 0.030979621 2 6 0.011847808 -0.000016680 -0.014462113 3 6 -0.011109760 0.018025820 -0.008892358 4 6 0.018919811 0.017897212 0.035762862 5 1 -0.005401853 -0.020157540 -0.017197545 6 1 -0.017018111 0.010810866 -0.018187328 7 6 -0.017354459 -0.045886472 -0.059633722 8 6 0.001560442 -0.078365107 0.060645380 9 1 0.001252364 -0.008884766 0.009510538 10 1 -0.000477896 -0.001222894 0.007077601 11 6 0.006865530 0.125915179 -0.049238162 12 1 -0.017829195 -0.002448874 -0.012133111 13 1 0.005226215 -0.024506400 -0.020524617 14 6 0.027700168 0.022628723 0.058935141 15 1 -0.006884962 0.002018938 0.000243435 16 1 -0.006806622 0.000483121 0.000782974 17 8 0.007359664 -0.007210892 -0.005372436 18 16 -0.016363016 -0.003949550 0.015912063 19 8 0.007742631 0.000842840 -0.014208222 ------------------------------------------------------------------- Cartesian Forces: Max 0.125915179 RMS 0.028731418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.120218644 RMS 0.015745408 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= -6.44D-02 DEPred=-1.05D-01 R= 6.11D-01 TightC=F SS= 1.41D+00 RLast= 7.90D-01 DXNew= 1.4270D+00 2.3690D+00 Trust test= 6.11D-01 RLast= 7.90D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00549 0.00618 0.00646 Eigenvalues --- 0.00963 0.01165 0.01343 0.01599 0.01788 Eigenvalues --- 0.03092 0.04931 0.05366 0.05936 0.07132 Eigenvalues --- 0.07604 0.08514 0.10393 0.11012 0.11191 Eigenvalues --- 0.12165 0.12571 0.13921 0.15816 0.15965 Eigenvalues --- 0.15999 0.16588 0.16774 0.20576 0.21285 Eigenvalues --- 0.21637 0.25083 0.25943 0.27790 0.28034 Eigenvalues --- 0.29428 0.29682 0.30064 0.31371 0.31436 Eigenvalues --- 0.31498 0.31584 0.32259 0.36810 0.37223 Eigenvalues --- 0.37233 0.37310 0.45610 0.63919 0.71203 Eigenvalues --- 0.86193 RFO step: Lambda=-8.79637196D-02 EMin= 2.30002103D-03 Quartic linear search produced a step of -0.03651. Iteration 1 RMS(Cart)= 0.08404548 RMS(Int)= 0.01110450 Iteration 2 RMS(Cart)= 0.01418098 RMS(Int)= 0.00148698 Iteration 3 RMS(Cart)= 0.00017609 RMS(Int)= 0.00148277 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00148277 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85083 0.00441 -0.00001 0.01700 0.01700 2.86784 R2 2.53207 0.03184 0.00117 0.07713 0.07833 2.61040 R3 2.05191 0.00381 0.00030 0.00948 0.00978 2.06169 R4 2.87364 -0.00010 -0.00086 0.02134 0.02039 2.89403 R5 2.08651 0.00081 0.00024 0.00096 0.00120 2.08771 R6 2.75226 -0.00290 0.00158 -0.02456 -0.02338 2.72889 R7 2.83764 -0.00391 0.00055 -0.01288 -0.01231 2.82532 R8 2.84608 0.01477 -0.00066 0.03690 0.03641 2.88249 R9 2.13137 -0.00953 0.00037 -0.02716 -0.02678 2.10459 R10 3.56049 -0.00093 -0.00519 0.02557 0.02068 3.58117 R11 2.05319 0.00363 0.00031 0.00831 0.00862 2.06181 R12 2.77576 0.02065 -0.00232 0.09322 0.09101 2.86677 R13 2.63603 -0.06293 -0.00861 -0.04483 -0.05344 2.58259 R14 2.40003 0.12022 0.01053 0.27349 0.28402 2.68405 R15 2.14373 -0.00052 -0.00157 0.01270 0.01113 2.15485 R16 1.97457 0.01428 0.00007 0.02358 0.02365 1.99822 R17 2.04893 -0.00348 -0.00069 0.00527 0.00458 2.05351 R18 2.04029 -0.00166 -0.00071 0.00894 0.00822 2.04851 R19 3.15038 0.00663 -0.00246 0.02576 0.02309 3.17347 R20 2.71268 0.00132 0.00066 -0.00484 -0.00418 2.70849 A1 2.02218 -0.00469 -0.00069 -0.00706 -0.00766 2.01451 A2 2.04613 0.00066 -0.00124 0.02395 0.01952 2.06566 A3 2.00487 0.00987 -0.00122 0.05927 0.05547 2.06034 A4 1.88270 0.00475 -0.00041 0.02031 0.02020 1.90289 A5 2.03830 -0.00009 -0.00113 0.01291 0.01106 2.04936 A6 1.81769 -0.00090 0.00115 -0.01775 -0.01641 1.80128 A7 1.94132 -0.00106 0.00010 -0.00115 -0.00146 1.93986 A8 1.92003 -0.00162 -0.00022 -0.00469 -0.00472 1.91531 A9 1.85816 -0.00138 0.00060 -0.01242 -0.01176 1.84640 A10 1.89986 0.00655 -0.00053 0.02719 0.02696 1.92682 A11 2.00178 0.00090 -0.00089 0.01840 0.01669 2.01847 A12 1.77371 -0.00568 0.00173 -0.03759 -0.03529 1.73841 A13 1.88584 -0.00034 0.00041 0.00040 0.00021 1.88606 A14 1.92174 -0.00302 -0.00009 -0.01058 -0.01055 1.91119 A15 1.97809 0.00152 -0.00060 0.00131 0.00060 1.97869 A16 2.00077 0.00084 -0.00082 0.01190 0.01033 2.01111 A17 2.01933 0.00620 -0.00122 0.05203 0.04729 2.06662 A18 2.04408 0.00092 -0.00124 0.02531 0.02004 2.06412 A19 1.95638 0.00516 0.00023 0.00025 -0.00003 1.95635 A20 2.09181 -0.00420 0.00035 -0.00231 -0.00428 2.08754 A21 2.08932 0.00331 -0.00182 0.04877 0.04613 2.13545 A22 1.96813 -0.00676 -0.00009 -0.00956 -0.00971 1.95841 A23 2.06418 0.00777 -0.00041 0.03008 0.02853 2.09271 A24 2.12022 0.00308 -0.00019 0.01871 0.01684 2.13707 A25 1.89257 0.03054 -0.01148 0.21920 0.20172 2.09430 A26 2.51624 -0.02428 0.00174 -0.08136 -0.08531 2.43092 A27 1.65955 0.00274 0.00245 0.01895 0.01501 1.67456 A28 2.12479 0.00144 -0.00145 0.03121 0.02645 2.15124 A29 2.14268 -0.00021 -0.00076 0.01899 0.01491 2.15759 A30 1.97017 0.00162 0.00043 -0.00610 -0.00903 1.96114 A31 2.08528 -0.00243 -0.00147 0.00791 0.00640 2.09168 A32 1.65886 0.00678 0.00153 0.01239 0.01343 1.67229 A33 1.96961 -0.01252 0.00196 -0.06941 -0.06891 1.90070 A34 2.28750 -0.00559 -0.00019 -0.02867 -0.03100 2.25650 D1 -0.90914 0.00098 -0.00089 0.00797 0.00702 -0.90211 D2 -3.10970 -0.00159 0.00013 -0.01781 -0.01775 -3.12745 D3 1.13070 0.00081 -0.00077 0.00300 0.00239 1.13308 D4 2.91629 -0.01104 0.00354 -0.12197 -0.11845 2.79785 D5 0.71573 -0.01361 0.00456 -0.14775 -0.14322 0.57251 D6 -1.32706 -0.01121 0.00366 -0.12694 -0.12308 -1.45014 D7 -0.02617 0.00207 0.00021 0.00793 0.00820 -0.01798 D8 -2.48717 -0.00885 0.00457 -0.12046 -0.11759 -2.60476 D9 2.44776 0.01036 -0.00413 0.12169 0.11927 2.56703 D10 -0.01324 -0.00056 0.00024 -0.00670 -0.00651 -0.01975 D11 0.91391 -0.00081 0.00106 -0.01184 -0.01058 0.90333 D12 -1.67220 -0.00947 0.00372 -0.10830 -0.10342 -1.77562 D13 -3.11276 0.00192 -0.00062 0.01965 0.01878 -3.09398 D14 0.58431 -0.00673 0.00203 -0.07682 -0.07405 0.51026 D15 -1.05827 -0.00146 0.00004 0.00062 0.00048 -1.05779 D16 2.63880 -0.01012 0.00270 -0.09584 -0.09235 2.54645 D17 -0.94171 -0.00111 -0.00092 0.00717 0.00577 -0.93594 D18 1.07200 0.00317 -0.00089 0.01925 0.01844 1.09044 D19 -3.10582 0.00016 -0.00053 0.00782 0.00720 -3.09862 D20 0.94184 -0.00327 0.00081 -0.02293 -0.02227 0.91957 D21 -2.89039 0.00995 -0.00360 0.11810 0.11440 -2.77600 D22 3.05645 0.00178 0.00037 0.01028 0.01095 3.06740 D23 -0.77579 0.01500 -0.00405 0.15131 0.14762 -0.62817 D24 -1.08583 0.00027 0.00030 -0.00368 -0.00346 -1.08929 D25 1.36512 0.01349 -0.00411 0.13736 0.13321 1.49833 D26 -0.88093 0.00158 -0.00155 0.02501 0.02337 -0.85756 D27 1.74237 0.00969 -0.00281 0.10111 0.09819 1.84056 D28 -3.06505 -0.00349 -0.00038 -0.01535 -0.01565 -3.08070 D29 -0.44175 0.00462 -0.00164 0.06075 0.05917 -0.38258 D30 1.04934 -0.00322 0.00016 -0.01044 -0.00981 1.03953 D31 -2.61054 0.00489 -0.00110 0.06566 0.06501 -2.54553 D32 1.06414 0.00436 -0.00038 0.01631 0.01629 1.08043 D33 -2.79590 -0.00531 0.00211 -0.05305 -0.04989 -2.84580 D34 -0.94746 0.00096 -0.00062 0.00847 0.00710 -0.94035 D35 1.47568 -0.00871 0.00187 -0.06088 -0.05908 1.41661 D36 -3.06196 0.00254 -0.00066 0.01473 0.01401 -3.04795 D37 -0.63882 -0.00713 0.00183 -0.05463 -0.05217 -0.69099 D38 -0.03721 -0.00053 0.00043 -0.00809 -0.00765 -0.04485 D39 -2.64174 -0.01037 0.00180 -0.09035 -0.08827 -2.73001 D40 2.54979 0.00545 -0.00139 0.07013 0.06969 2.61948 D41 -0.05474 -0.00439 -0.00002 -0.01213 -0.01093 -0.06568 D42 -0.46446 0.01007 -0.00358 0.12229 0.11952 -0.34495 D43 3.01969 -0.00064 0.00153 -0.03750 -0.03565 2.98405 D44 -3.00855 0.00044 -0.00150 0.03540 0.03358 -2.97497 D45 0.47561 -0.01027 0.00361 -0.12439 -0.12159 0.35402 D46 0.62129 -0.01999 0.00824 -0.24122 -0.23475 0.38654 D47 2.86250 0.01135 -0.00526 0.12358 0.11842 2.98092 D48 -3.08556 -0.01397 0.00690 -0.16639 -0.15960 3.03802 D49 -0.84435 0.01738 -0.00660 0.19840 0.19358 -0.65078 D50 -0.08090 -0.00266 0.00088 -0.01691 -0.01581 -0.09671 D51 -2.28767 0.01287 -0.00395 0.09632 0.09189 -2.19578 Item Value Threshold Converged? Maximum Force 0.120219 0.000450 NO RMS Force 0.015745 0.000300 NO Maximum Displacement 0.515154 0.001800 NO RMS Displacement 0.092221 0.001200 NO Predicted change in Energy=-6.900818D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.861694 0.356409 1.179855 2 6 0 -0.366343 0.201296 0.972597 3 6 0 -1.277657 2.710496 1.034361 4 6 0 -2.326086 1.657247 1.197989 5 1 0 -2.378828 -0.381548 1.794896 6 1 0 -3.199369 1.888173 1.809928 7 6 0 0.051845 1.001035 -0.264691 8 6 0 -0.437613 2.435850 -0.208853 9 1 0 -1.651701 3.757763 0.973946 10 1 0 0.038731 -0.825976 0.938802 11 6 0 -0.621271 3.224272 -1.375908 12 1 0 -1.086280 4.262316 -1.295231 13 1 0 -0.165259 3.381368 -2.316914 14 6 0 0.275967 0.350201 -1.445330 15 1 0 0.480216 -0.715195 -1.509059 16 1 0 0.435159 0.857927 -2.389778 17 8 0 0.195433 0.806459 2.157294 18 16 0 -0.242853 2.370130 2.585050 19 8 0 0.590137 3.506897 2.846117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517594 0.000000 3 C 2.429814 2.670280 0.000000 4 C 1.381365 2.451772 1.495096 0.000000 5 H 1.091001 2.250773 3.369233 2.125033 0.000000 6 H 2.129006 3.401869 2.229506 1.091063 2.413534 7 C 2.482718 1.531452 2.525346 2.867857 3.472983 8 C 2.877603 2.528663 1.525348 2.480274 3.964979 9 H 3.414045 3.781614 1.113699 2.217467 4.282122 10 H 2.251167 1.104769 3.774738 3.438885 2.602883 11 C 4.036733 3.836515 2.550334 3.462211 5.113213 12 H 4.688650 4.706723 2.805668 3.813090 5.725823 13 H 4.925004 4.579757 3.594237 4.471723 5.997200 14 C 3.385444 2.506213 3.759469 3.932707 4.252347 15 H 3.723324 2.777631 4.614593 4.564200 4.381960 16 H 4.274265 3.518400 4.253291 4.597332 5.192911 17 O 2.321574 1.444064 2.656376 2.828810 2.858236 18 S 2.941138 2.705383 1.895073 2.602307 3.571899 19 O 4.325908 3.918154 2.721280 3.826472 5.003981 6 7 8 9 10 6 H 0.000000 7 C 3.957455 0.000000 8 C 3.464495 1.517031 0.000000 9 H 2.567004 3.469271 2.149530 0.000000 10 H 4.314018 2.187815 3.490491 4.885638 0.000000 11 C 4.310603 2.575009 1.420336 2.620728 4.711474 12 H 4.443390 3.604622 2.221928 2.392371 5.669856 13 H 5.335380 3.150355 2.326392 3.630557 5.323818 14 C 5.004000 1.366647 2.527450 4.602204 2.669037 15 H 5.597548 2.162729 3.530160 5.542358 2.489820 16 H 5.648781 2.164117 2.829842 4.907003 3.751284 17 O 3.579868 2.434027 2.941822 3.677284 2.043066 18 S 3.094201 3.175263 2.801454 2.550692 3.606178 19 O 4.249036 4.030661 3.396506 2.931518 4.766098 11 12 13 14 15 11 C 0.000000 12 H 1.140298 0.000000 13 H 1.057411 1.633458 0.000000 14 C 3.011667 4.145225 3.184699 0.000000 15 H 4.092725 5.222572 4.225056 1.086668 0.000000 16 H 2.782726 3.886217 2.594912 1.084025 1.803444 17 O 4.358480 5.050314 5.174823 3.632293 3.979783 18 S 4.069637 4.398672 5.005783 4.537978 5.177237 19 O 4.401464 4.531203 5.219508 5.336661 6.066770 16 17 18 19 16 H 0.000000 17 O 4.553678 0.000000 18 S 5.243603 1.679327 0.000000 19 O 5.869894 2.814718 1.433271 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 -0.318273 -1.511789 1.227984 2 6 0 -0.528716 -1.464219 -0.274195 3 6 0 0.349148 0.793640 0.849112 4 6 0 0.123957 -0.335915 1.802373 5 1 0 0.000509 -2.453648 1.676940 6 1 0 0.756226 -0.397225 2.689445 7 6 0 -1.415154 -0.263190 -0.616398 8 6 0 -0.893070 1.023609 -0.005694 9 1 0 0.634531 1.765528 1.312057 10 1 0 -0.895341 -2.383091 -0.765902 11 6 0 -1.731975 2.140749 0.250420 12 1 0 -1.319061 3.049008 0.802549 13 1 0 -2.554158 2.642360 -0.186065 14 6 0 -2.739851 -0.457969 -0.890189 15 1 0 -3.152399 -1.419096 -1.184955 16 1 0 -3.454902 0.349234 -1.000804 17 8 0 0.803808 -1.248827 -0.787330 18 16 0 1.720623 0.037926 -0.218246 19 8 0 2.368470 1.085155 -0.951645 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5183840 0.9810511 0.8380250 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.0042687964 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\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\exo\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999696 0.007131 -0.010366 -0.021216 Ang= 2.83 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) = 0.363624610146E-01 A.U. after 16 cycles NFock= 15 Conv=0.38D-08 -V/T= 1.0011 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 -0.003921125 0.035925374 0.024273066 2 6 0.001509948 0.010752356 -0.015024901 3 6 0.001848465 0.003021645 -0.027818161 4 6 0.027923415 -0.030713705 0.026876614 5 1 -0.001772838 -0.007985456 -0.018282994 6 1 -0.007625489 0.004763102 -0.017609323 7 6 -0.028219658 0.001785765 -0.036463321 8 6 -0.023514630 0.013181572 -0.078562069 9 1 0.000088209 -0.004584153 0.007173624 10 1 -0.001943195 -0.001268065 0.005496359 11 6 0.014986478 0.007941494 0.090886654 12 1 -0.000553047 -0.025575097 0.007293861 13 1 0.007228139 -0.026020188 -0.004605625 14 6 0.014767022 0.017532411 0.033270173 15 1 -0.003654729 0.003534419 0.001317552 16 1 -0.003312623 0.000502931 0.002885083 17 8 0.010586175 -0.001499401 0.002023924 18 16 -0.015608886 -0.004557728 0.005259515 19 8 0.011188370 0.003262725 -0.008390030 ------------------------------------------------------------------- Cartesian Forces: Max 0.090886654 RMS 0.022044989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.103921109 RMS 0.013133771 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= -3.45D-02 DEPred=-6.90D-02 R= 5.01D-01 TightC=F SS= 1.41D+00 RLast= 7.36D-01 DXNew= 2.4000D+00 2.2065D+00 Trust test= 5.01D-01 RLast= 7.36D-01 DXMaxT set to 2.21D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00231 0.00355 0.00543 0.00598 Eigenvalues --- 0.00790 0.00858 0.01124 0.01288 0.01586 Eigenvalues --- 0.03107 0.04799 0.05135 0.06229 0.07343 Eigenvalues --- 0.07810 0.08374 0.10485 0.11232 0.12119 Eigenvalues --- 0.12350 0.12784 0.14323 0.15384 0.15999 Eigenvalues --- 0.16064 0.16610 0.17316 0.20722 0.21757 Eigenvalues --- 0.22250 0.25817 0.26542 0.27809 0.28241 Eigenvalues --- 0.29456 0.29737 0.29957 0.31359 0.31462 Eigenvalues --- 0.31577 0.31621 0.36452 0.37059 0.37137 Eigenvalues --- 0.37231 0.44663 0.54457 0.64247 0.73903 Eigenvalues --- 0.86247 RFO step: Lambda=-4.59100461D-02 EMin= 2.30002317D-03 Quartic linear search produced a step of -0.13619. Iteration 1 RMS(Cart)= 0.06524542 RMS(Int)= 0.00389326 Iteration 2 RMS(Cart)= 0.00496987 RMS(Int)= 0.00094616 Iteration 3 RMS(Cart)= 0.00002651 RMS(Int)= 0.00094580 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00094580 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86784 -0.00254 -0.00232 -0.00434 -0.00661 2.86123 R2 2.61040 -0.02592 -0.01067 -0.02245 -0.03276 2.57764 R3 2.06169 -0.00407 -0.00133 -0.00470 -0.00603 2.05567 R4 2.89403 -0.00849 -0.00278 -0.02049 -0.02335 2.87067 R5 2.08771 0.00030 -0.00016 0.00114 0.00097 2.08868 R6 2.72889 0.00171 0.00318 0.00181 0.00484 2.73373 R7 2.82532 -0.00528 0.00168 -0.01588 -0.01394 2.81138 R8 2.88249 -0.01777 -0.00496 -0.01572 -0.02049 2.86200 R9 2.10459 -0.00473 0.00365 -0.01633 -0.01268 2.09190 R10 3.58117 -0.00341 -0.00282 0.00502 0.00207 3.58324 R11 2.06181 -0.00276 -0.00117 -0.00208 -0.00325 2.05856 R12 2.86677 -0.03221 -0.01239 -0.04232 -0.05460 2.81218 R13 2.58259 -0.04137 0.00728 -0.12113 -0.11386 2.46873 R14 2.68405 -0.10392 -0.03868 -0.12396 -0.16264 2.52141 R15 2.15485 -0.02254 -0.00152 -0.03692 -0.03844 2.11641 R16 1.99822 0.00335 -0.00322 0.01798 0.01476 2.01298 R17 2.05351 -0.00423 -0.00062 -0.00970 -0.01033 2.04318 R18 2.04851 -0.00276 -0.00112 -0.00560 -0.00672 2.04179 R19 3.17347 -0.00333 -0.00314 0.00197 -0.00165 3.17182 R20 2.70849 0.00756 0.00057 0.00636 0.00693 2.71542 A1 2.01451 0.00010 0.00104 -0.00404 -0.00320 2.01131 A2 2.06566 -0.00054 -0.00266 0.01837 0.01244 2.07810 A3 2.06034 0.00531 -0.00755 0.05776 0.04754 2.10788 A4 1.90289 -0.00322 -0.00275 -0.00174 -0.00407 1.89882 A5 2.04936 -0.00024 -0.00151 -0.00631 -0.00802 2.04134 A6 1.80128 0.00543 0.00224 0.02061 0.02298 1.82426 A7 1.93986 0.00243 0.00020 0.00818 0.00815 1.94801 A8 1.91531 -0.00005 0.00064 -0.00394 -0.00314 1.91217 A9 1.84640 -0.00415 0.00160 -0.01673 -0.01528 1.83112 A10 1.92682 -0.00126 -0.00367 0.00749 0.00424 1.93105 A11 2.01847 0.00175 -0.00227 0.01399 0.01131 2.02978 A12 1.73841 0.00209 0.00481 -0.00070 0.00439 1.74280 A13 1.88606 0.00192 -0.00003 0.01532 0.01476 1.90082 A14 1.91119 -0.00211 0.00144 -0.01862 -0.01704 1.89416 A15 1.97869 -0.00275 -0.00008 -0.02068 -0.02093 1.95776 A16 2.01111 0.00113 -0.00141 0.00489 0.00280 2.01390 A17 2.06662 0.00355 -0.00644 0.05096 0.04088 2.10750 A18 2.06412 0.00079 -0.00273 0.02647 0.01983 2.08394 A19 1.95635 0.00047 0.00000 0.00634 0.00606 1.96240 A20 2.08754 0.00423 0.00058 0.02232 0.02106 2.10860 A21 2.13545 -0.00232 -0.00628 0.01988 0.01148 2.14694 A22 1.95841 0.00546 0.00132 0.00346 0.00450 1.96291 A23 2.09271 -0.00034 -0.00389 0.03068 0.02452 2.11722 A24 2.13707 -0.00347 -0.00229 0.01461 0.00988 2.14695 A25 2.09430 0.00012 -0.02747 0.06170 0.03186 2.12616 A26 2.43092 -0.02229 0.01162 -0.09113 -0.08185 2.34907 A27 1.67456 0.02356 -0.00204 0.10976 0.10529 1.77985 A28 2.15124 -0.00019 -0.00360 0.00135 -0.00213 2.14911 A29 2.15759 -0.00178 -0.00203 -0.00183 -0.00374 2.15385 A30 1.96114 0.00255 0.00123 0.01089 0.01224 1.97338 A31 2.09168 -0.00836 -0.00087 -0.02533 -0.02601 2.06567 A32 1.67229 -0.00015 -0.00183 0.00974 0.00756 1.67985 A33 1.90070 -0.00378 0.00938 -0.03667 -0.02770 1.87300 A34 2.25650 -0.00546 0.00422 -0.03947 -0.03539 2.22111 D1 -0.90211 0.00166 -0.00096 -0.00542 -0.00675 -0.90886 D2 -3.12745 0.00141 0.00242 -0.01002 -0.00779 -3.13524 D3 1.13308 0.00293 -0.00033 -0.00031 -0.00050 1.13258 D4 2.79785 -0.00869 0.01613 -0.15164 -0.13557 2.66228 D5 0.57251 -0.00894 0.01951 -0.15625 -0.13661 0.43590 D6 -1.45014 -0.00743 0.01676 -0.14653 -0.12932 -1.57946 D7 -0.01798 0.00137 -0.00112 0.01914 0.01800 0.00003 D8 -2.60476 -0.00859 0.01601 -0.13528 -0.12067 -2.72543 D9 2.56703 0.00974 -0.01624 0.15181 0.13711 2.70413 D10 -0.01975 -0.00021 0.00089 -0.00261 -0.00156 -0.02132 D11 0.90333 0.00001 0.00144 0.00101 0.00282 0.90615 D12 -1.77562 -0.00416 0.01408 -0.10466 -0.09052 -1.86614 D13 -3.09398 -0.00100 -0.00256 -0.00233 -0.00474 -3.09871 D14 0.51026 -0.00517 0.01009 -0.10800 -0.09808 0.41218 D15 -1.05779 -0.00468 -0.00007 -0.02040 -0.02057 -1.07836 D16 2.54645 -0.00885 0.01258 -0.12607 -0.11391 2.43254 D17 -0.93594 0.00152 -0.00079 0.00076 -0.00051 -0.93645 D18 1.09044 0.00059 -0.00251 0.00764 0.00532 1.09576 D19 -3.09862 0.00105 -0.00098 0.00560 0.00461 -3.09401 D20 0.91957 -0.00365 0.00303 -0.02471 -0.02139 0.89818 D21 -2.77600 0.00722 -0.01558 0.13766 0.12242 -2.65358 D22 3.06740 -0.00077 -0.00149 0.01254 0.01104 3.07844 D23 -0.62817 0.01009 -0.02010 0.17492 0.15485 -0.47332 D24 -1.08929 -0.00184 0.00047 -0.00611 -0.00587 -1.09516 D25 1.49833 0.00903 -0.01814 0.15627 0.13794 1.63627 D26 -0.85756 0.00288 -0.00318 0.01457 0.01098 -0.84659 D27 1.84056 0.00566 -0.01337 0.12431 0.11078 1.95134 D28 -3.08070 0.00014 0.00213 -0.01943 -0.01755 -3.09825 D29 -0.38258 0.00293 -0.00806 0.09032 0.08225 -0.30033 D30 1.03953 0.00363 0.00134 0.00795 0.00950 1.04903 D31 -2.54553 0.00641 -0.00885 0.11769 0.10930 -2.43623 D32 1.08043 0.00027 -0.00222 -0.00112 -0.00294 1.07749 D33 -2.84580 -0.00801 0.00680 -0.05920 -0.05206 -2.89786 D34 -0.94035 0.00145 -0.00097 -0.00249 -0.00363 -0.94398 D35 1.41661 -0.00683 0.00805 -0.06057 -0.05275 1.36386 D36 -3.04795 0.00234 -0.00191 0.00504 0.00306 -3.04489 D37 -0.69099 -0.00594 0.00711 -0.05303 -0.04606 -0.73705 D38 -0.04485 -0.00205 0.00104 -0.00629 -0.00534 -0.05020 D39 -2.73001 -0.00591 0.01202 -0.12384 -0.11135 -2.84136 D40 2.61948 0.00428 -0.00949 0.10332 0.09324 2.71272 D41 -0.06568 0.00042 0.00149 -0.01422 -0.01276 -0.07844 D42 -0.34495 0.00506 -0.01628 0.09497 0.07907 -0.26588 D43 2.98405 0.00065 0.00485 0.02071 0.02595 3.00999 D44 -2.97497 -0.00057 -0.00457 -0.01835 -0.02331 -2.99828 D45 0.35402 -0.00497 0.01656 -0.09262 -0.07643 0.27759 D46 0.38654 -0.00836 0.03197 -0.19746 -0.16615 0.22039 D47 2.98092 0.00448 -0.01613 0.09524 0.07890 3.05983 D48 3.03802 -0.00287 0.02174 -0.07840 -0.05646 2.98156 D49 -0.65078 0.00997 -0.02636 0.21430 0.18859 -0.46219 D50 -0.09671 -0.00079 0.00215 0.00062 0.00279 -0.09392 D51 -2.19578 0.00798 -0.01251 0.06648 0.05366 -2.14212 Item Value Threshold Converged? Maximum Force 0.103921 0.000450 NO RMS Force 0.013134 0.000300 NO Maximum Displacement 0.304105 0.001800 NO RMS Displacement 0.066416 0.001200 NO Predicted change in Energy=-3.729288D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.870394 0.365792 1.203956 2 6 0 -0.383560 0.219725 0.958034 3 6 0 -1.300746 2.702350 1.030782 4 6 0 -2.330761 1.649300 1.239254 5 1 0 -2.401172 -0.430292 1.721506 6 1 0 -3.249212 1.897202 1.769970 7 6 0 -0.012123 1.014956 -0.281840 8 6 0 -0.495371 2.421115 -0.220617 9 1 0 -1.667052 3.746347 0.994565 10 1 0 0.019017 -0.808848 0.917727 11 6 0 -0.589166 3.205003 -1.296259 12 1 0 -1.093704 4.204091 -1.256642 13 1 0 -0.092794 3.245194 -2.237904 14 6 0 0.277396 0.410060 -1.402979 15 1 0 0.504260 -0.645333 -1.463624 16 1 0 0.431617 0.930566 -2.337166 17 8 0 0.236787 0.817094 2.120381 18 16 0 -0.199310 2.382448 2.540736 19 8 0 0.668824 3.518350 2.685192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514097 0.000000 3 C 2.411223 2.647631 0.000000 4 C 1.364029 2.431946 1.487719 0.000000 5 H 1.087811 2.253036 3.391384 2.135937 0.000000 6 H 2.136990 3.418353 2.234096 1.089343 2.477650 7 C 2.466207 1.519094 2.496162 2.844679 3.436524 8 C 2.853848 2.499568 1.514504 2.468922 3.941376 9 H 3.393133 3.753099 1.106988 2.213141 4.302522 10 H 2.243118 1.105284 3.752741 3.415746 2.578116 11 C 3.994213 3.746465 2.484779 3.447055 5.060202 12 H 4.624968 4.613488 2.744157 3.779783 5.661832 13 H 4.826719 4.410446 3.526774 4.432381 5.874924 14 C 3.378027 2.459161 3.697069 3.914025 4.200396 15 H 3.711784 2.720474 4.548307 4.539629 4.316577 16 H 4.261193 3.468163 4.181312 4.575815 5.133172 17 O 2.341735 1.446627 2.665600 2.839235 2.945149 18 S 2.940477 2.686310 1.896169 2.602776 3.664811 19 O 4.310489 3.869304 2.698542 3.818585 5.093657 6 7 8 9 10 6 H 0.000000 7 C 3.932814 0.000000 8 C 3.438105 1.488140 0.000000 9 H 2.554177 3.439259 2.146100 0.000000 10 H 4.327857 2.183160 3.463102 4.857832 0.000000 11 C 4.264733 2.481599 1.334273 2.588971 4.624134 12 H 4.373595 3.505801 2.147173 2.367739 5.576341 13 H 5.276657 2.967601 2.215992 3.630193 5.138654 14 C 4.971535 1.306397 2.457537 4.545317 2.634040 15 H 5.568588 2.102338 3.456506 5.481255 2.435781 16 H 5.599237 2.104375 2.749694 4.840813 3.713506 17 O 3.666281 2.423174 2.930736 3.670503 2.034081 18 S 3.182994 3.141975 2.777448 2.530836 3.586948 19 O 4.337829 3.941313 3.317077 2.892494 4.719197 11 12 13 14 15 11 C 0.000000 12 H 1.119957 0.000000 13 H 1.065221 1.698287 0.000000 14 C 2.928144 4.036831 2.978612 0.000000 15 H 4.006081 5.110112 4.011507 1.081203 0.000000 16 H 2.701582 3.769628 2.375365 1.080471 1.803279 17 O 4.249440 4.964498 4.999894 3.547025 3.880119 18 S 3.943490 4.305624 4.857064 4.435138 5.069257 19 O 4.187204 4.372047 4.989143 5.150516 5.880137 16 17 18 19 16 H 0.000000 17 O 4.463245 0.000000 18 S 5.128348 1.678456 0.000000 19 O 5.654818 2.793287 1.436940 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 -0.329705 -1.581477 1.158985 2 6 0 -0.552547 -1.428559 -0.330796 3 6 0 0.359303 0.717213 0.923853 4 6 0 0.140104 -0.469436 1.793981 5 1 0 -0.149356 -2.573492 1.567292 6 1 0 0.687542 -0.553171 2.732048 7 6 0 -1.414298 -0.201280 -0.573323 8 6 0 -0.877694 1.011831 0.101198 9 1 0 0.681107 1.645986 1.433015 10 1 0 -0.938942 -2.310903 -0.872848 11 6 0 -1.608398 2.107401 0.315860 12 1 0 -1.237124 2.948998 0.954746 13 1 0 -2.454265 2.547131 -0.159368 14 6 0 -2.664699 -0.321825 -0.931983 15 1 0 -3.086537 -1.245386 -1.303586 16 1 0 -3.346833 0.513221 -1.001326 17 8 0 0.769595 -1.207098 -0.874511 18 16 0 1.700004 0.031510 -0.228445 19 8 0 2.271898 1.147128 -0.930678 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5181326 1.0174224 0.8741170 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 350.7836361987 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\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\exo\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999564 -0.028581 -0.001999 0.007127 Ang= -3.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.161360954462E-02 A.U. after 15 cycles NFock= 14 Conv=0.72D-08 -V/T= 1.0000 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 -0.002756110 0.018340789 0.020825642 2 6 0.001508347 0.002552395 -0.003215175 3 6 0.000351370 0.003571195 -0.012978735 4 6 0.013436695 -0.018522421 0.020189089 5 1 -0.000880717 -0.004726433 -0.014520589 6 1 -0.004428736 0.003405185 -0.013814292 7 6 -0.026856788 0.019932223 0.026000089 8 6 -0.012805318 -0.010174154 -0.008414342 9 1 -0.001736546 -0.001491615 0.006207785 10 1 -0.001597613 -0.002065508 0.005028859 11 6 0.002409961 0.041156121 0.011498394 12 1 0.001502379 -0.014238850 0.003819426 13 1 0.003741788 -0.016626859 -0.003315853 14 6 0.025524632 -0.018519038 -0.030903362 15 1 -0.001073855 -0.002100659 -0.002445552 16 1 -0.000953175 -0.000385657 -0.003243910 17 8 0.007735462 -0.001710874 -0.000092050 18 16 -0.013734829 -0.000441685 0.006422390 19 8 0.010613053 0.002045845 -0.007047814 ------------------------------------------------------------------- Cartesian Forces: Max 0.041156121 RMS 0.012813766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046337139 RMS 0.006161822 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= -3.47D-02 DEPred=-3.73D-02 R= 9.32D-01 TightC=F SS= 1.41D+00 RLast= 6.35D-01 DXNew= 3.7109D+00 1.9046D+00 Trust test= 9.32D-01 RLast= 6.35D-01 DXMaxT set to 2.21D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00230 0.00300 0.00513 0.00520 Eigenvalues --- 0.00539 0.00690 0.00932 0.01320 0.01422 Eigenvalues --- 0.03133 0.04824 0.05006 0.06037 0.07456 Eigenvalues --- 0.07834 0.08245 0.10452 0.11398 0.12293 Eigenvalues --- 0.12859 0.13309 0.14791 0.15141 0.15421 Eigenvalues --- 0.16002 0.16163 0.17857 0.20889 0.22471 Eigenvalues --- 0.23207 0.25718 0.27188 0.27904 0.28267 Eigenvalues --- 0.29651 0.29835 0.30371 0.31356 0.31457 Eigenvalues --- 0.31581 0.31768 0.35900 0.37012 0.37135 Eigenvalues --- 0.37231 0.45026 0.59634 0.64014 0.73197 Eigenvalues --- 0.86209 RFO step: Lambda=-2.54197423D-02 EMin= 2.28704329D-03 Quartic linear search produced a step of 0.33570. Iteration 1 RMS(Cart)= 0.07012363 RMS(Int)= 0.00566225 Iteration 2 RMS(Cart)= 0.00596578 RMS(Int)= 0.00231175 Iteration 3 RMS(Cart)= 0.00004847 RMS(Int)= 0.00231124 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00231124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86123 0.00149 -0.00222 -0.00184 -0.00367 2.85756 R2 2.57764 -0.01025 -0.01100 -0.05578 -0.06564 2.51201 R3 2.05567 -0.00302 -0.00202 -0.01146 -0.01349 2.04218 R4 2.87067 0.00430 -0.00784 0.01017 0.00221 2.87288 R5 2.08868 0.00116 0.00033 0.00304 0.00336 2.09205 R6 2.73373 0.00162 0.00163 0.00441 0.00563 2.73936 R7 2.81138 0.00101 -0.00468 0.00174 -0.00234 2.80904 R8 2.86200 -0.00348 -0.00688 -0.01320 -0.01994 2.84206 R9 2.09190 -0.00104 -0.00426 -0.00001 -0.00426 2.08764 R10 3.58324 -0.00131 0.00070 0.01083 0.01126 3.59450 R11 2.05856 -0.00222 -0.00109 -0.00900 -0.01009 2.04847 R12 2.81218 -0.00096 -0.01833 -0.01716 -0.03546 2.77671 R13 2.46873 0.04634 -0.03822 0.11732 0.07910 2.54783 R14 2.52141 -0.00417 -0.05460 0.04256 -0.01203 2.50938 R15 2.11641 -0.01324 -0.01290 -0.03332 -0.04622 2.07019 R16 2.01298 0.00405 0.00495 0.00895 0.01391 2.02688 R17 2.04318 0.00196 -0.00347 0.00359 0.00012 2.04330 R18 2.04179 0.00248 -0.00225 0.00418 0.00192 2.04372 R19 3.17182 0.00075 -0.00055 0.00811 0.00640 3.17822 R20 2.71542 0.00732 0.00233 0.00782 0.01015 2.72557 A1 2.01131 0.00105 -0.00107 0.00833 0.00631 2.01762 A2 2.07810 -0.00151 0.00418 0.01560 0.00974 2.08783 A3 2.10788 0.00289 0.01596 0.03733 0.04415 2.15202 A4 1.89882 -0.00031 -0.00137 -0.00184 -0.00169 1.89713 A5 2.04134 -0.00045 -0.00269 -0.00646 -0.01018 2.03116 A6 1.82426 0.00190 0.00772 0.00892 0.01708 1.84135 A7 1.94801 0.00080 0.00274 0.01666 0.01877 1.96679 A8 1.91217 0.00023 -0.00105 -0.00957 -0.01048 1.90169 A9 1.83112 -0.00211 -0.00513 -0.00934 -0.01476 1.81636 A10 1.93105 0.00041 0.00142 0.00292 0.00525 1.93631 A11 2.02978 0.00138 0.00380 0.00827 0.01095 2.04073 A12 1.74280 0.00050 0.00147 0.00653 0.00904 1.75185 A13 1.90082 0.00018 0.00495 0.00896 0.01293 1.91375 A14 1.89416 -0.00111 -0.00572 -0.01905 -0.02452 1.86964 A15 1.95776 -0.00154 -0.00703 -0.01051 -0.01809 1.93967 A16 2.01390 0.00092 0.00094 0.00838 0.00798 2.02189 A17 2.10750 0.00237 0.01372 0.03357 0.03731 2.14480 A18 2.08394 -0.00091 0.00666 0.01595 0.01209 2.09604 A19 1.96240 -0.00333 0.00203 -0.00688 -0.00616 1.95625 A20 2.10860 0.00226 0.00707 0.02199 0.02448 2.13308 A21 2.14694 0.00263 0.00385 0.02116 0.02044 2.16738 A22 1.96291 0.00198 0.00151 0.00851 0.00972 1.97263 A23 2.11722 -0.00165 0.00823 0.00446 0.00825 2.12547 A24 2.14695 0.00087 0.00332 0.01558 0.01466 2.16161 A25 2.12616 0.00226 0.01069 0.00548 0.01399 2.14014 A26 2.34907 -0.01534 -0.02748 -0.07430 -0.10396 2.24511 A27 1.77985 0.01397 0.03534 0.07381 0.10694 1.88679 A28 2.14911 0.00186 -0.00071 0.00848 0.00683 2.15593 A29 2.15385 0.00095 -0.00126 0.00058 -0.00162 2.15224 A30 1.97338 -0.00246 0.00411 -0.00264 0.00053 1.97391 A31 2.06567 -0.00353 -0.00873 -0.00633 -0.01464 2.05103 A32 1.67985 0.00131 0.00254 -0.00251 -0.00109 1.67875 A33 1.87300 -0.00238 -0.00930 -0.01796 -0.02875 1.84426 A34 2.22111 -0.00516 -0.01188 -0.04246 -0.05532 2.16579 D1 -0.90886 -0.00056 -0.00227 0.00583 0.00272 -0.90614 D2 -3.13524 -0.00102 -0.00262 -0.01037 -0.01345 3.13449 D3 1.13258 0.00053 -0.00017 -0.00149 -0.00138 1.13120 D4 2.66228 -0.00704 -0.04551 -0.14785 -0.19318 2.46910 D5 0.43590 -0.00750 -0.04586 -0.16405 -0.20935 0.22655 D6 -1.57946 -0.00594 -0.04341 -0.15517 -0.19728 -1.77674 D7 0.00003 0.00039 0.00604 0.00050 0.00640 0.00642 D8 -2.72543 -0.00539 -0.04051 -0.14970 -0.19354 -2.91897 D9 2.70413 0.00581 0.04603 0.15107 0.20068 2.90481 D10 -0.02132 0.00003 -0.00052 0.00086 0.00074 -0.02057 D11 0.90615 -0.00001 0.00095 -0.00186 -0.00012 0.90603 D12 -1.86614 -0.00472 -0.03039 -0.10413 -0.13356 -1.99970 D13 -3.09871 -0.00024 -0.00159 0.00115 -0.00025 -3.09897 D14 0.41218 -0.00495 -0.03292 -0.10113 -0.13369 0.27849 D15 -1.07836 -0.00221 -0.00691 -0.00638 -0.01391 -1.09227 D16 2.43254 -0.00692 -0.03824 -0.10866 -0.14734 2.28519 D17 -0.93645 0.00134 -0.00017 0.00743 0.00588 -0.93057 D18 1.09576 0.00208 0.00179 0.00552 0.00791 1.10367 D19 -3.09401 0.00195 0.00155 0.01499 0.01647 -3.07753 D20 0.89818 -0.00050 -0.00718 -0.01210 -0.01863 0.87954 D21 -2.65358 0.00602 0.04110 0.14046 0.18179 -2.47179 D22 3.07844 0.00121 0.00371 0.00940 0.01315 3.09159 D23 -0.47332 0.00773 0.05198 0.16196 0.21357 -0.25974 D24 -1.09516 0.00035 -0.00197 0.00512 0.00270 -1.09247 D25 1.63627 0.00687 0.04631 0.15768 0.20312 1.83938 D26 -0.84659 0.00184 0.00368 0.02396 0.02660 -0.81999 D27 1.95134 0.00562 0.03719 0.11132 0.14743 2.09877 D28 -3.09825 -0.00040 -0.00589 0.00418 -0.00207 -3.10033 D29 -0.30033 0.00338 0.02761 0.09154 0.11876 -0.18157 D30 1.04903 0.00206 0.00319 0.02329 0.02712 1.07615 D31 -2.43623 0.00584 0.03669 0.11066 0.14796 -2.28827 D32 1.07749 -0.00093 -0.00099 -0.01429 -0.01443 1.06306 D33 -2.89786 -0.00711 -0.01748 -0.07143 -0.08788 -2.98574 D34 -0.94398 -0.00122 -0.00122 -0.01375 -0.01558 -0.95956 D35 1.36386 -0.00740 -0.01771 -0.07089 -0.08904 1.27482 D36 -3.04489 0.00026 0.00103 -0.00561 -0.00484 -3.04973 D37 -0.73705 -0.00592 -0.01546 -0.06275 -0.07830 -0.81535 D38 -0.05020 -0.00124 -0.00179 -0.01389 -0.01546 -0.06566 D39 -2.84136 -0.00453 -0.03738 -0.10041 -0.13771 -2.97907 D40 2.71272 0.00346 0.03130 0.09099 0.12189 2.83461 D41 -0.07844 0.00018 -0.00428 0.00447 -0.00036 -0.07880 D42 -0.26588 0.00365 0.02654 0.08614 0.11399 -0.15189 D43 3.00999 0.00046 0.00871 0.02377 0.03376 3.04375 D44 -2.99828 -0.00030 -0.00782 -0.02126 -0.03036 -3.02864 D45 0.27759 -0.00349 -0.02566 -0.08362 -0.11059 0.16700 D46 0.22039 -0.00439 -0.05578 -0.00302 -0.05953 0.16086 D47 3.05983 0.00296 0.02649 0.03706 0.06309 3.12291 D48 2.98156 -0.00007 -0.01895 0.09196 0.07347 3.05503 D49 -0.46219 0.00728 0.06331 0.13204 0.19609 -0.26610 D50 -0.09392 -0.00024 0.00094 0.00352 0.00477 -0.08916 D51 -2.14212 0.00446 0.01801 0.05217 0.06916 -2.07296 Item Value Threshold Converged? Maximum Force 0.046337 0.000450 NO RMS Force 0.006162 0.000300 NO Maximum Displacement 0.380671 0.001800 NO RMS Displacement 0.070121 0.001200 NO Predicted change in Energy=-2.306234D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.884174 0.376143 1.276289 2 6 0 -0.409100 0.231856 0.976363 3 6 0 -1.343310 2.690222 1.048272 4 6 0 -2.343338 1.623044 1.314167 5 1 0 -2.438151 -0.471851 1.652952 6 1 0 -3.319177 1.879164 1.710654 7 6 0 -0.089187 1.017409 -0.285289 8 6 0 -0.572549 2.403005 -0.210818 9 1 0 -1.715220 3.730254 1.027092 10 1 0 -0.011570 -0.801000 0.948618 11 6 0 -0.579223 3.240475 -1.241318 12 1 0 -1.016562 4.243283 -1.184520 13 1 0 -0.062508 3.154711 -2.177308 14 6 0 0.317849 0.417216 -1.421900 15 1 0 0.575801 -0.630969 -1.484427 16 1 0 0.465772 0.946812 -2.353169 17 8 0 0.275950 0.843113 2.098159 18 16 0 -0.154247 2.416631 2.507506 19 8 0 0.755478 3.535602 2.483749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512157 0.000000 3 C 2.387360 2.630871 0.000000 4 C 1.329296 2.406406 1.486481 0.000000 5 H 1.080675 2.251671 3.400444 2.124229 0.000000 6 H 2.122964 3.423646 2.236206 1.084002 2.511336 7 C 2.464088 1.520264 2.479821 2.829532 3.390030 8 C 2.835493 2.479919 1.503953 2.463658 3.901141 9 H 3.367597 3.734610 1.104732 2.217494 4.309526 10 H 2.235997 1.107065 3.737927 3.383306 2.548082 11 C 4.030588 3.741501 2.475647 3.501241 5.061005 12 H 4.665095 4.596735 2.739366 3.856090 5.683718 13 H 4.792310 4.313797 3.501510 4.442813 5.785025 14 C 3.482932 2.512862 3.745365 4.002749 4.223823 15 H 3.832402 2.787469 4.596505 4.629695 4.353432 16 H 4.361293 3.516013 4.228719 4.668806 5.147269 17 O 2.357895 1.449605 2.671343 2.843167 3.048554 18 S 2.944849 2.680035 1.902128 2.616478 3.780186 19 O 4.290444 3.813554 2.679584 3.824717 5.191259 6 7 8 9 10 6 H 0.000000 7 C 3.893488 0.000000 8 C 3.392702 1.469374 0.000000 9 H 2.542926 3.424304 2.144693 0.000000 10 H 4.324840 2.198901 3.453207 4.841575 0.000000 11 C 4.251430 2.469037 1.327905 2.583806 4.631584 12 H 4.390117 3.474896 2.128818 2.375405 5.568221 13 H 5.229643 2.854558 2.166169 3.651149 5.041989 14 C 5.017783 1.348256 2.490560 4.594252 2.685502 15 H 5.628513 2.144129 3.485081 5.529627 2.508710 16 H 5.631144 2.142216 2.790749 4.891875 3.766232 17 O 3.761449 2.417546 2.912831 3.667087 2.026628 18 S 3.307662 3.124382 2.750354 2.520689 3.578217 19 O 4.465901 3.836969 3.210471 2.874733 4.663808 11 12 13 14 15 11 C 0.000000 12 H 1.095498 0.000000 13 H 1.072580 1.755232 0.000000 14 C 2.967851 4.059039 2.865169 0.000000 15 H 4.047377 5.136526 3.901139 1.081268 0.000000 16 H 2.754835 3.798655 2.277021 1.081488 1.804498 17 O 4.198900 4.899767 4.872130 3.545978 3.885583 18 S 3.861736 4.208480 4.743486 4.434047 5.075073 19 O 3.967953 4.134868 4.747592 5.016966 5.756650 16 17 18 19 16 H 0.000000 17 O 4.456580 0.000000 18 S 5.115756 1.681841 0.000000 19 O 5.493773 2.761906 1.442311 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 -0.292596 -1.679025 1.072415 2 6 0 -0.562485 -1.405152 -0.390039 3 6 0 0.393728 0.606698 1.009817 4 6 0 0.194319 -0.656239 1.768008 5 1 0 -0.287970 -2.697710 1.433134 6 1 0 0.616773 -0.767081 2.760131 7 6 0 -1.419072 -0.154146 -0.501600 8 6 0 -0.846919 0.975451 0.243860 9 1 0 0.751516 1.481955 1.581084 10 1 0 -0.961734 -2.250352 -0.983192 11 6 0 -1.483831 2.121529 0.454042 12 1 0 -1.070740 2.920709 1.079168 13 1 0 -2.360202 2.500094 -0.034927 14 6 0 -2.680007 -0.186513 -0.977827 15 1 0 -3.123089 -1.059931 -1.436038 16 1 0 -3.334982 0.674062 -0.983733 17 8 0 0.734857 -1.141842 -0.980739 18 16 0 1.689986 0.041448 -0.262306 19 8 0 2.129121 1.241777 -0.930610 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4783187 1.0395111 0.8940909 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 351.3350023199 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\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\exo\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999269 -0.036387 -0.010248 0.005612 Ang= -4.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.187616847371E-01 A.U. after 16 cycles NFock= 15 Conv=0.34D-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 0.006982520 -0.019843130 0.009878153 2 6 0.006051083 -0.000608978 -0.002824834 3 6 0.001667852 0.005009801 -0.000502343 4 6 -0.006239003 0.017741229 0.010361488 5 1 -0.000358372 -0.004788664 -0.007373948 6 1 -0.003168862 0.003765948 -0.006708773 7 6 -0.001705206 -0.016567243 -0.019671830 8 6 -0.008943812 -0.005420014 -0.002152835 9 1 -0.002894885 -0.000894360 0.005322024 10 1 -0.001201183 -0.000875351 0.003090638 11 6 0.006154855 0.027836160 -0.001739646 12 1 -0.000906254 -0.005289910 0.000704425 13 1 0.000585150 -0.008050201 -0.001890907 14 6 0.002591729 0.006091973 0.016105098 15 1 -0.000484859 0.000794497 0.000526064 16 1 -0.000478074 0.000008980 0.000604191 17 8 0.005193649 -0.001986729 -0.001758114 18 16 -0.011727358 0.002975123 0.002929180 19 8 0.008881030 0.000100868 -0.004898032 ------------------------------------------------------------------- Cartesian Forces: Max 0.027836160 RMS 0.007901908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025553121 RMS 0.004276074 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= -2.04D-02 DEPred=-2.31D-02 R= 8.83D-01 TightC=F SS= 1.41D+00 RLast= 7.90D-01 DXNew= 3.7109D+00 2.3715D+00 Trust test= 8.83D-01 RLast= 7.90D-01 DXMaxT set to 2.37D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00236 0.00246 0.00449 0.00465 Eigenvalues --- 0.00477 0.00513 0.00763 0.01246 0.01397 Eigenvalues --- 0.03050 0.04552 0.04818 0.05301 0.07563 Eigenvalues --- 0.07858 0.08113 0.10431 0.11539 0.12114 Eigenvalues --- 0.12979 0.14517 0.14848 0.15168 0.15783 Eigenvalues --- 0.16005 0.16163 0.18186 0.20895 0.23591 Eigenvalues --- 0.24165 0.25573 0.27510 0.28176 0.28329 Eigenvalues --- 0.29694 0.29855 0.31346 0.31452 0.31490 Eigenvalues --- 0.31581 0.35385 0.36877 0.37071 0.37230 Eigenvalues --- 0.38202 0.45502 0.63800 0.64979 0.75361 Eigenvalues --- 0.85943 RFO step: Lambda=-1.65513375D-02 EMin= 2.29991285D-03 Quartic linear search produced a step of 0.54098. Iteration 1 RMS(Cart)= 0.09079464 RMS(Int)= 0.00866698 Iteration 2 RMS(Cart)= 0.00970691 RMS(Int)= 0.00320947 Iteration 3 RMS(Cart)= 0.00013828 RMS(Int)= 0.00320658 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00320658 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85756 0.00287 -0.00198 0.00946 0.00810 2.86566 R2 2.51201 0.02555 -0.03551 0.10433 0.06978 2.58178 R3 2.04218 0.00137 -0.00730 0.00500 -0.00229 2.03989 R4 2.87288 0.00120 0.00120 0.00524 0.00656 2.87945 R5 2.09205 0.00031 0.00182 0.00025 0.00207 2.09412 R6 2.73936 0.00062 0.00304 -0.00308 -0.00071 2.73865 R7 2.80904 0.00253 -0.00127 0.01152 0.01046 2.81950 R8 2.84206 0.00509 -0.01079 0.02302 0.01279 2.85484 R9 2.08764 0.00003 -0.00231 -0.00018 -0.00249 2.08515 R10 3.59450 -0.00139 0.00609 0.00279 0.00845 3.60295 R11 2.04847 0.00129 -0.00546 0.00476 -0.00070 2.04776 R12 2.77671 0.01083 -0.01918 0.04916 0.03089 2.80761 R13 2.54783 -0.01711 0.04279 -0.07284 -0.03005 2.51779 R14 2.50938 0.01138 -0.00651 0.01164 0.00513 2.51450 R15 2.07019 -0.00444 -0.02500 -0.00917 -0.03417 2.03602 R16 2.02688 0.00258 0.00752 0.00802 0.01554 2.04242 R17 2.04330 -0.00092 0.00007 -0.00181 -0.00174 2.04155 R18 2.04372 -0.00058 0.00104 -0.00044 0.00060 2.04432 R19 3.17822 0.00459 0.00346 0.00839 0.00998 3.18820 R20 2.72557 0.00576 0.00549 0.00718 0.01267 2.73825 A1 2.01762 -0.00224 0.00341 -0.00944 -0.00730 2.01032 A2 2.08783 -0.00168 0.00527 -0.00848 -0.01560 2.07223 A3 2.15202 0.00438 0.02388 0.03558 0.04753 2.19955 A4 1.89713 0.00156 -0.00092 0.00081 0.00166 1.89879 A5 2.03116 -0.00208 -0.00551 -0.00955 -0.01670 2.01446 A6 1.84135 0.00174 0.00924 0.01222 0.02256 1.86391 A7 1.96679 0.00099 0.01016 0.01218 0.02175 1.98853 A8 1.90169 -0.00265 -0.00567 -0.01035 -0.01583 1.88586 A9 1.81636 0.00023 -0.00798 -0.00615 -0.01458 1.80178 A10 1.93631 0.00129 0.00284 -0.00059 0.00368 1.93999 A11 2.04073 -0.00151 0.00592 -0.00849 -0.00399 2.03674 A12 1.75185 0.00158 0.00489 0.01525 0.02172 1.77357 A13 1.91375 0.00166 0.00700 0.02090 0.02672 1.94047 A14 1.86964 -0.00373 -0.01326 -0.02193 -0.03503 1.83462 A15 1.93967 0.00033 -0.00978 -0.00851 -0.01905 1.92062 A16 2.02189 -0.00236 0.00432 -0.00765 -0.00473 2.01715 A17 2.14480 0.00451 0.02018 0.03325 0.04191 2.18671 A18 2.09604 -0.00174 0.00654 -0.01195 -0.01716 2.07887 A19 1.95625 0.00107 -0.00333 0.00590 0.00074 1.95699 A20 2.13308 -0.00295 0.01325 -0.00747 -0.00285 2.13023 A21 2.16738 0.00265 0.01106 0.02379 0.02658 2.19396 A22 1.97263 0.00003 0.00526 -0.00222 0.00224 1.97487 A23 2.12547 -0.00081 0.00446 0.00863 0.00452 2.12999 A24 2.16161 0.00151 0.00793 0.01602 0.01548 2.17708 A25 2.14014 0.00224 0.00757 0.03032 0.03585 2.17599 A26 2.24511 -0.00767 -0.05624 -0.05110 -0.10939 2.13572 A27 1.88679 0.00595 0.05785 0.02779 0.08360 1.97039 A28 2.15593 -0.00043 0.00369 -0.00498 -0.00241 2.15353 A29 2.15224 -0.00019 -0.00087 -0.00220 -0.00420 2.14803 A30 1.97391 0.00064 0.00029 0.00240 0.00156 1.97546 A31 2.05103 -0.00004 -0.00792 0.00534 -0.00241 2.04862 A32 1.67875 0.00360 -0.00059 0.01465 0.01284 1.69159 A33 1.84426 -0.00059 -0.01555 -0.00481 -0.02204 1.82222 A34 2.16579 -0.00632 -0.02993 -0.05128 -0.08152 2.08427 D1 -0.90614 -0.00038 0.00147 -0.00750 -0.00751 -0.91365 D2 3.13449 -0.00145 -0.00728 -0.01725 -0.02532 3.10917 D3 1.13120 -0.00180 -0.00075 -0.01278 -0.01331 1.11788 D4 2.46910 -0.00305 -0.10451 -0.09134 -0.19423 2.27487 D5 0.22655 -0.00412 -0.11326 -0.10109 -0.21204 0.01451 D6 -1.77674 -0.00447 -0.10673 -0.09661 -0.20003 -1.97678 D7 0.00642 0.00016 0.00346 0.00259 0.00588 0.01231 D8 -2.91897 -0.00169 -0.10470 -0.06667 -0.17762 -3.09659 D9 2.90481 0.00199 0.10857 0.08300 0.19820 3.10301 D10 -0.02057 0.00014 0.00040 0.01373 0.01469 -0.00588 D11 0.90603 0.00173 -0.00007 0.01138 0.01267 0.91870 D12 -1.99970 -0.00206 -0.07225 -0.08934 -0.15866 -2.15835 D13 -3.09897 0.00104 -0.00014 0.00896 0.00908 -3.08989 D14 0.27849 -0.00275 -0.07232 -0.09177 -0.16224 0.11625 D15 -1.09227 0.00024 -0.00752 0.00197 -0.00645 -1.09871 D16 2.28519 -0.00355 -0.07971 -0.09875 -0.17777 2.10742 D17 -0.93057 -0.00139 0.00318 -0.01318 -0.01104 -0.94161 D18 1.10367 0.00006 0.00428 -0.01083 -0.00516 1.09851 D19 -3.07753 0.00004 0.00891 -0.00508 0.00465 -3.07288 D20 0.87954 -0.00060 -0.01008 0.00160 -0.00721 0.87233 D21 -2.47179 0.00202 0.09834 0.07479 0.17198 -2.29981 D22 3.09159 0.00162 0.00712 0.02328 0.03080 3.12239 D23 -0.25974 0.00425 0.11554 0.09646 0.21000 -0.04975 D24 -1.09247 0.00236 0.00146 0.01908 0.02036 -1.07211 D25 1.83938 0.00499 0.10988 0.09226 0.19955 2.03894 D26 -0.81999 -0.00122 0.01439 -0.00895 0.00404 -0.81596 D27 2.09877 0.00239 0.07976 0.09779 0.17570 2.27447 D28 -3.10033 -0.00157 -0.00112 -0.01408 -0.01601 -3.11633 D29 -0.18157 0.00203 0.06425 0.09266 0.15566 -0.02591 D30 1.07615 -0.00069 0.01467 -0.00262 0.01307 1.08923 D31 -2.28827 0.00292 0.08004 0.10412 0.18474 -2.10353 D32 1.06306 0.00076 -0.00780 -0.01271 -0.02011 1.04296 D33 -2.98574 -0.00480 -0.04754 -0.06428 -0.11081 -3.09655 D34 -0.95956 -0.00003 -0.00843 -0.01089 -0.02070 -0.98026 D35 1.27482 -0.00559 -0.04817 -0.06246 -0.11141 1.16341 D36 -3.04973 0.00008 -0.00262 -0.01779 -0.02140 -3.07113 D37 -0.81535 -0.00548 -0.04236 -0.06936 -0.11211 -0.92745 D38 -0.06566 -0.00029 -0.00836 -0.00007 -0.00836 -0.07401 D39 -2.97907 -0.00363 -0.07450 -0.10821 -0.18376 3.12036 D40 2.83461 0.00269 0.06594 0.09794 0.16560 3.00021 D41 -0.07880 -0.00065 -0.00019 -0.01019 -0.00980 -0.08860 D42 -0.15189 0.00208 0.06167 -0.00622 0.05709 -0.09480 D43 3.04375 0.00171 0.01826 0.11048 0.13027 -3.10916 D44 -3.02864 -0.00182 -0.01642 -0.11615 -0.13411 3.12044 D45 0.16700 -0.00220 -0.05983 0.00055 -0.06092 0.10607 D46 0.16086 -0.00373 -0.03221 -0.04565 -0.07899 0.08187 D47 3.12291 0.00105 0.03413 0.01359 0.04667 -3.11360 D48 3.05503 0.00004 0.03974 0.07038 0.11118 -3.11698 D49 -0.26610 0.00482 0.10608 0.12962 0.23684 -0.02926 D50 -0.08916 0.00018 0.00258 0.01439 0.01742 -0.07174 D51 -2.07296 0.00073 0.03741 0.03029 0.06626 -2.00670 Item Value Threshold Converged? Maximum Force 0.025553 0.000450 NO RMS Force 0.004276 0.000300 NO Maximum Displacement 0.516531 0.001800 NO RMS Displacement 0.091075 0.001200 NO Predicted change in Energy=-1.290137D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.906177 0.343508 1.342747 2 6 0 -0.440263 0.219779 0.974804 3 6 0 -1.401448 2.693661 1.069627 4 6 0 -2.386231 1.621489 1.396361 5 1 0 -2.459436 -0.552913 1.578482 6 1 0 -3.394255 1.900181 1.680039 7 6 0 -0.189767 0.997032 -0.311627 8 6 0 -0.681289 2.396397 -0.224697 9 1 0 -1.774398 3.731957 1.088991 10 1 0 -0.038687 -0.812977 0.961523 11 6 0 -0.570386 3.300604 -1.194572 12 1 0 -0.907821 4.321277 -1.122544 13 1 0 -0.078466 3.085577 -2.132610 14 6 0 0.339386 0.424459 -1.392057 15 1 0 0.702862 -0.592779 -1.408100 16 1 0 0.551201 0.966868 -2.303777 17 8 0 0.313214 0.855104 2.037302 18 16 0 -0.094222 2.443311 2.434768 19 8 0 0.868719 3.502585 2.210413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516441 0.000000 3 C 2.419208 2.655741 0.000000 4 C 1.366222 2.435014 1.492014 0.000000 5 H 1.079462 2.244668 3.452321 2.183243 0.000000 6 H 2.179765 3.470904 2.230132 1.083630 2.627142 7 C 2.471863 1.523737 2.500917 2.851600 3.335601 8 C 2.858598 2.496910 1.510719 2.476922 3.887376 9 H 3.400492 3.758770 1.103415 2.218759 4.366806 10 H 2.229418 1.108162 3.763684 3.409790 2.511632 11 C 4.119070 3.770226 2.487095 3.581851 5.109592 12 H 4.785083 4.630309 2.774601 3.977365 5.784529 13 H 4.789318 4.242607 3.486861 4.463516 5.716627 14 C 3.539528 2.500356 3.773549 4.078866 4.196756 15 H 3.905237 2.764998 4.622547 4.723397 4.349872 16 H 4.441218 3.505743 4.263157 4.769493 5.142528 17 O 2.381142 1.449231 2.693836 2.878395 3.143345 18 S 2.980749 2.682412 1.906600 2.647071 3.912138 19 O 4.293327 3.743926 2.666348 3.846545 5.284223 6 7 8 9 10 6 H 0.000000 7 C 3.879581 0.000000 8 C 3.351780 1.485723 0.000000 9 H 2.515686 3.457253 2.168959 0.000000 10 H 4.374623 2.218078 3.481398 4.866761 0.000000 11 C 4.266005 2.496178 1.330619 2.617321 4.674718 12 H 4.460776 3.496254 2.136026 2.447272 5.608858 13 H 5.189981 2.773154 2.116245 3.697662 4.977345 14 C 5.055255 1.332356 2.508594 4.643622 2.685801 15 H 5.704193 2.127566 3.500212 5.574551 2.492688 16 H 5.684055 2.125701 2.808052 4.956309 3.765368 17 O 3.868482 2.406367 2.912261 3.678818 2.015845 18 S 3.428531 3.105404 2.723895 2.508928 3.574485 19 O 4.584969 3.709296 3.091268 2.880325 4.583359 11 12 13 14 15 11 C 0.000000 12 H 1.077415 0.000000 13 H 1.080804 1.798615 0.000000 14 C 3.023061 4.100409 2.793666 0.000000 15 H 4.101851 5.179168 3.829581 1.080344 0.000000 16 H 2.816845 3.843971 2.216913 1.081807 1.804920 17 O 4.148039 4.846639 4.745165 3.456392 3.757524 18 S 3.759493 4.104042 4.612341 4.348375 4.961936 19 O 3.702126 3.864577 4.464628 4.767897 5.467462 16 17 18 19 16 H 0.000000 17 O 4.349034 0.000000 18 S 5.005023 1.687123 0.000000 19 O 5.187349 2.710665 1.449018 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 -0.281554 -1.812099 0.966589 2 6 0 -0.598542 -1.386596 -0.453995 3 6 0 0.459687 0.486718 1.102864 4 6 0 0.270105 -0.841945 1.754647 5 1 0 -0.461461 -2.837026 1.253634 6 1 0 0.595591 -0.977746 2.779279 7 6 0 -1.438372 -0.115956 -0.409994 8 6 0 -0.807020 0.943744 0.418137 9 1 0 0.886657 1.289266 1.728274 10 1 0 -1.016352 -2.179296 -1.105980 11 6 0 -1.313029 2.159608 0.608338 12 1 0 -0.843692 2.934526 1.191475 13 1 0 -2.232293 2.483341 0.141124 14 6 0 -2.632509 -0.037010 -0.995637 15 1 0 -3.048243 -0.824977 -1.606716 16 1 0 -3.229576 0.865099 -0.999676 17 8 0 0.665305 -1.067848 -1.087525 18 16 0 1.660945 0.052165 -0.312505 19 8 0 1.937402 1.322021 -0.953355 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4079949 1.0776910 0.9231840 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 351.4698205374 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\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\exo\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999140 -0.037434 -0.015132 0.009432 Ang= -4.75 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) = -0.286947965603E-01 A.U. after 16 cycles NFock= 15 Conv=0.28D-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 -0.006575441 0.023542906 0.001209698 2 6 -0.001648656 0.003434513 0.001656570 3 6 0.003923059 -0.006131663 0.002845043 4 6 0.010982877 -0.021855147 -0.002349045 5 1 -0.000536749 0.001597401 -0.001126274 6 1 0.001154161 -0.001220241 -0.001110184 7 6 -0.006088120 0.000989645 0.000251260 8 6 -0.005065113 -0.005755414 0.006305301 9 1 -0.002480966 -0.001492829 0.002697193 10 1 -0.000883274 -0.000124260 0.000943289 11 6 0.005436459 0.003144180 -0.004882231 12 1 -0.001833036 0.000461890 0.000302825 13 1 0.000349306 0.001021409 -0.001285534 14 6 0.009000818 0.002684945 0.002215446 15 1 -0.002077643 -0.001131605 -0.001200487 16 1 -0.002456942 -0.001024395 -0.001513657 17 8 0.001778522 -0.001415997 -0.001228555 18 16 -0.009071987 0.004825867 -0.001594238 19 8 0.006092725 -0.001551204 -0.002136420 ------------------------------------------------------------------- Cartesian Forces: Max 0.023542906 RMS 0.005590494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024199098 RMS 0.003009772 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= -9.93D-03 DEPred=-1.29D-02 R= 7.70D-01 TightC=F SS= 1.41D+00 RLast= 8.68D-01 DXNew= 3.9883D+00 2.6029D+00 Trust test= 7.70D-01 RLast= 8.68D-01 DXMaxT set to 2.60D+00 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00236 0.00284 0.00387 0.00408 Eigenvalues --- 0.00443 0.00475 0.00717 0.01213 0.01372 Eigenvalues --- 0.02901 0.04193 0.04764 0.05070 0.07743 Eigenvalues --- 0.07909 0.08133 0.10482 0.11999 0.12132 Eigenvalues --- 0.13161 0.14437 0.15060 0.15966 0.16003 Eigenvalues --- 0.16058 0.16206 0.18268 0.20816 0.24652 Eigenvalues --- 0.24936 0.25946 0.27567 0.28219 0.28419 Eigenvalues --- 0.29694 0.29883 0.31346 0.31452 0.31557 Eigenvalues --- 0.31586 0.35371 0.36969 0.37103 0.37230 Eigenvalues --- 0.45227 0.46888 0.63740 0.65357 0.76231 Eigenvalues --- 0.85648 RFO step: Lambda=-6.77120893D-03 EMin= 2.29889756D-03 Quartic linear search produced a step of 0.03397. Iteration 1 RMS(Cart)= 0.04788495 RMS(Int)= 0.00965960 Iteration 2 RMS(Cart)= 0.00791526 RMS(Int)= 0.00454373 Iteration 3 RMS(Cart)= 0.00021799 RMS(Int)= 0.00453836 Iteration 4 RMS(Cart)= 0.00000403 RMS(Int)= 0.00453836 Iteration 5 RMS(Cart)= 0.00000009 RMS(Int)= 0.00453836 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86566 -0.00108 0.00027 -0.00505 -0.00482 2.86084 R2 2.58178 -0.02420 0.00237 -0.05078 -0.04861 2.53317 R3 2.03989 -0.00130 -0.00008 -0.00429 -0.00437 2.03552 R4 2.87945 -0.00162 0.00022 -0.00161 -0.00142 2.87803 R5 2.09412 -0.00022 0.00007 0.00039 0.00046 2.09458 R6 2.73865 -0.00178 -0.00002 0.00021 0.00023 2.73888 R7 2.81950 -0.00290 0.00036 -0.00490 -0.00467 2.81483 R8 2.85484 -0.00195 0.00043 -0.00309 -0.00248 2.85236 R9 2.08515 -0.00052 -0.00008 0.00138 0.00130 2.08645 R10 3.60295 -0.00470 0.00029 -0.01526 -0.01500 3.58795 R11 2.04776 -0.00168 -0.00002 -0.00484 -0.00487 2.04290 R12 2.80761 -0.00467 0.00105 -0.00394 -0.00271 2.80490 R13 2.51779 0.00195 -0.00102 -0.00950 -0.01052 2.50726 R14 2.51450 0.00775 0.00017 0.02349 0.02367 2.53817 R15 2.03602 0.00103 -0.00116 -0.01451 -0.01567 2.02035 R16 2.04242 0.00107 0.00053 0.00621 0.00674 2.04916 R17 2.04155 0.00038 -0.00006 -0.00136 -0.00142 2.04014 R18 2.04432 0.00028 0.00002 -0.00109 -0.00107 2.04325 R19 3.18820 -0.00138 0.00034 -0.00332 -0.00296 3.18524 R20 2.73825 0.00325 0.00043 0.01085 0.01128 2.74953 A1 2.01032 0.00252 -0.00025 0.00364 0.00320 2.01352 A2 2.07223 -0.00010 -0.00053 -0.00604 -0.00694 2.06529 A3 2.19955 -0.00241 0.00161 0.00339 0.00464 2.20419 A4 1.89879 -0.00148 0.00006 -0.00400 -0.00363 1.89516 A5 2.01446 0.00080 -0.00057 -0.01624 -0.01691 1.99755 A6 1.86391 0.00064 0.00077 0.02367 0.02442 1.88833 A7 1.98853 0.00003 0.00074 0.01486 0.01543 2.00397 A8 1.88586 0.00147 -0.00054 -0.00863 -0.00921 1.87665 A9 1.80178 -0.00127 -0.00050 -0.00858 -0.00887 1.79291 A10 1.93999 -0.00121 0.00012 -0.00623 -0.00569 1.93430 A11 2.03674 0.00029 -0.00014 -0.01678 -0.01692 2.01982 A12 1.77357 0.00134 0.00074 0.03080 0.03150 1.80507 A13 1.94047 0.00012 0.00091 0.02123 0.02182 1.96229 A14 1.83462 0.00117 -0.00119 -0.01478 -0.01595 1.81866 A15 1.92062 -0.00154 -0.00065 -0.01477 -0.01513 1.90549 A16 2.01715 0.00225 -0.00016 0.00276 0.00241 2.01957 A17 2.18671 -0.00193 0.00142 0.00596 0.00712 2.19383 A18 2.07887 -0.00032 -0.00058 -0.00829 -0.00913 2.06974 A19 1.95699 -0.00181 0.00003 -0.00660 -0.00667 1.95032 A20 2.13023 0.00127 -0.00010 0.00337 0.00200 2.13223 A21 2.19396 0.00053 0.00090 0.00705 0.00668 2.20063 A22 1.97487 -0.00106 0.00008 -0.00534 -0.00577 1.96910 A23 2.12999 0.00117 0.00015 0.00332 0.00143 2.13142 A24 2.17708 -0.00011 0.00053 0.00628 0.00473 2.18181 A25 2.17599 -0.00193 0.00122 -0.02793 -0.02926 2.14672 A26 2.13572 0.00230 -0.00372 -0.00747 -0.01373 2.12198 A27 1.97039 -0.00033 0.00284 0.04087 0.04115 2.01154 A28 2.15353 0.00041 -0.00008 0.01309 -0.01295 2.14058 A29 2.14803 0.00069 -0.00014 0.01702 -0.00908 2.13896 A30 1.97546 -0.00063 0.00005 0.01467 -0.01242 1.96305 A31 2.04862 -0.00210 -0.00008 -0.01053 -0.01086 2.03776 A32 1.69159 -0.00135 0.00044 0.00022 0.00032 1.69191 A33 1.82222 0.00347 -0.00075 0.01947 0.01851 1.84074 A34 2.08427 -0.00225 -0.00277 -0.05667 -0.05911 2.02516 D1 -0.91365 -0.00120 -0.00025 -0.01221 -0.01263 -0.92628 D2 3.10917 -0.00059 -0.00086 -0.01568 -0.01672 3.09245 D3 1.11788 0.00012 -0.00045 -0.01179 -0.01230 1.10558 D4 2.27487 -0.00124 -0.00660 -0.03384 -0.04036 2.23451 D5 0.01451 -0.00064 -0.00720 -0.03732 -0.04446 -0.02995 D6 -1.97678 0.00007 -0.00679 -0.03343 -0.04004 -2.01682 D7 0.01231 -0.00002 0.00020 0.00484 0.00509 0.01740 D8 -3.09659 -0.00008 -0.00603 -0.01067 -0.01690 -3.11349 D9 3.10301 0.00012 0.00673 0.02801 0.03502 3.13803 D10 -0.00588 0.00005 0.00050 0.01250 0.01303 0.00714 D11 0.91870 -0.00130 0.00043 -0.00256 -0.00205 0.91665 D12 -2.15835 -0.00103 -0.00539 -0.06391 -0.06902 -2.22737 D13 -3.08989 -0.00146 0.00031 -0.01605 -0.01574 -3.10562 D14 0.11625 -0.00119 -0.00551 -0.07740 -0.08271 0.03354 D15 -1.09871 -0.00206 -0.00022 -0.02379 -0.02400 -1.12271 D16 2.10742 -0.00180 -0.00604 -0.08513 -0.09098 2.01645 D17 -0.94161 0.00199 -0.00037 -0.00481 -0.00528 -0.94689 D18 1.09851 0.00134 -0.00018 -0.00154 -0.00157 1.09694 D19 -3.07288 0.00141 0.00016 0.00704 0.00730 -3.06558 D20 0.87233 0.00120 -0.00025 0.00919 0.00913 0.88146 D21 -2.29981 0.00123 0.00584 0.02395 0.02978 -2.27003 D22 3.12239 0.00048 0.00105 0.01859 0.01977 -3.14102 D23 -0.04975 0.00051 0.00713 0.03336 0.04041 -0.00933 D24 -1.07211 -0.00034 0.00069 0.01300 0.01382 -1.05829 D25 2.03894 -0.00031 0.00678 0.02777 0.03446 2.07340 D26 -0.81596 0.00055 0.00014 -0.01314 -0.01309 -0.82905 D27 2.27447 0.00064 0.00597 0.07479 0.08047 2.35494 D28 -3.11633 0.00109 -0.00054 -0.00300 -0.00363 -3.11997 D29 -0.02591 0.00117 0.00529 0.08493 0.08993 0.06402 D30 1.08923 0.00218 0.00044 0.01227 0.01272 1.10195 D31 -2.10353 0.00226 0.00628 0.10020 0.10629 -1.99725 D32 1.04296 -0.00262 -0.00068 -0.03013 -0.03088 1.01208 D33 -3.09655 -0.00448 -0.00376 -0.08511 -0.08890 3.09773 D34 -0.98026 -0.00225 -0.00070 -0.03030 -0.03122 -1.01148 D35 1.16341 -0.00411 -0.00378 -0.08528 -0.08924 1.07417 D36 -3.07113 -0.00226 -0.00073 -0.03928 -0.04023 -3.11136 D37 -0.92745 -0.00412 -0.00381 -0.09425 -0.09825 -1.02570 D38 -0.07401 0.00014 -0.00028 0.01144 0.01108 -0.06293 D39 3.12036 0.00001 -0.00624 -0.07915 -0.08554 3.03482 D40 3.00021 -0.00011 0.00562 0.07528 0.08099 3.08120 D41 -0.08860 -0.00024 -0.00033 -0.01531 -0.01563 -0.10423 D42 -0.09480 0.00203 0.00194 0.24460 0.24345 0.14865 D43 -3.10916 -0.00278 0.00442 -0.21695 -0.20895 2.96507 D44 3.12044 0.00242 -0.00456 0.17514 0.16701 -2.99573 D45 0.10607 -0.00239 -0.00207 -0.28640 -0.28539 -0.17931 D46 0.08187 -0.00122 -0.00268 -0.19809 -0.20093 -0.11906 D47 -3.11360 -0.00014 0.00159 -0.06210 -0.06083 3.10875 D48 -3.11698 -0.00115 0.00378 -0.10006 -0.09596 3.07025 D49 -0.02926 -0.00006 0.00804 0.03594 0.04413 0.01487 D50 -0.07174 0.00100 0.00059 0.02309 0.02354 -0.04820 D51 -2.00670 -0.00151 0.00225 0.01916 0.02113 -1.98557 Item Value Threshold Converged? Maximum Force 0.024199 0.000450 NO RMS Force 0.003010 0.000300 NO Maximum Displacement 0.220644 0.001800 NO RMS Displacement 0.050526 0.001200 NO Predicted change in Energy=-4.703467D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.910004 0.347106 1.338859 2 6 0 -0.441965 0.233423 0.986998 3 6 0 -1.420692 2.679008 1.072251 4 6 0 -2.393071 1.596468 1.390576 5 1 0 -2.459188 -0.557588 1.539313 6 1 0 -3.406425 1.870787 1.648531 7 6 0 -0.191374 1.001514 -0.304021 8 6 0 -0.703951 2.392236 -0.224803 9 1 0 -1.818178 3.708177 1.115325 10 1 0 -0.046761 -0.802088 0.996480 11 6 0 -0.521963 3.335201 -1.163809 12 1 0 -0.959081 4.309016 -1.103464 13 1 0 0.020470 3.127544 -2.079508 14 6 0 0.418536 0.451593 -1.346115 15 1 0 0.652545 -0.601197 -1.395076 16 1 0 0.459660 0.929648 -2.315063 17 8 0 0.325562 0.877691 2.034110 18 16 0 -0.080188 2.472047 2.400835 19 8 0 0.928601 3.474533 2.093653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513891 0.000000 3 C 2.397556 2.635537 0.000000 4 C 1.340498 2.414038 1.489545 0.000000 5 H 1.077151 2.236054 3.431060 2.160197 0.000000 6 H 2.157957 3.450595 2.220012 1.081054 2.608868 7 C 2.465967 1.522987 2.493859 2.841320 3.312349 8 C 2.842915 2.489493 1.509405 2.468972 3.859330 9 H 3.369748 3.739565 1.104102 2.205807 4.334445 10 H 2.215749 1.108404 3.743187 3.378395 2.484804 11 C 4.137477 3.775367 2.497652 3.612357 5.119913 12 H 4.750361 4.609544 2.757489 3.954046 5.737457 13 H 4.810697 4.241844 3.494526 4.495649 5.729290 14 C 3.555573 2.496293 3.767310 4.087218 4.198266 15 H 3.865274 2.751150 4.598452 4.676042 4.277315 16 H 4.393838 3.493031 4.250868 4.723821 5.058434 17 O 2.400551 1.449352 2.686879 2.884743 3.171700 18 S 2.998565 2.672312 1.898663 2.671458 3.947221 19 O 4.290477 3.688892 2.682406 3.880071 5.295508 6 7 8 9 10 6 H 0.000000 7 C 3.860653 0.000000 8 C 3.329362 1.484291 0.000000 9 H 2.486532 3.462233 2.183837 0.000000 10 H 4.342438 2.228272 3.482404 4.847116 0.000000 11 C 4.286477 2.508908 1.343143 2.648345 4.691463 12 H 4.416777 3.488273 2.123953 2.453992 5.600488 13 H 5.217405 2.777991 2.122591 3.731583 4.990814 14 C 5.060863 1.326787 2.506674 4.654773 2.697400 15 H 5.643535 2.114542 3.488591 5.565725 2.499785 16 H 5.616265 2.115018 2.803986 4.967527 3.771165 17 O 3.881061 2.397793 2.907995 3.667621 2.009218 18 S 3.462850 3.080759 2.699894 2.490214 3.562764 19 O 4.643553 3.622017 3.035100 2.925152 4.521571 11 12 13 14 15 11 C 0.000000 12 H 1.069125 0.000000 13 H 1.084370 1.818806 0.000000 14 C 3.038580 4.103220 2.803041 0.000000 15 H 4.114388 5.176154 3.843368 1.079595 0.000000 16 H 2.841770 3.860171 2.253691 1.081244 1.796404 17 O 4.121206 4.823761 4.698593 3.408244 3.748779 18 S 3.694169 4.053025 4.529159 4.286093 4.938691 19 O 3.568558 3.805425 4.284901 4.607639 5.372059 16 17 18 19 16 H 0.000000 17 O 4.351550 0.000000 18 S 4.991004 1.685554 0.000000 19 O 5.112056 2.666607 1.454989 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 -0.302532 -1.864094 0.889443 2 6 0 -0.600149 -1.360136 -0.506737 3 6 0 0.473443 0.389883 1.145802 4 6 0 0.254096 -0.968260 1.716836 5 1 0 -0.532754 -2.890237 1.122430 6 1 0 0.556628 -1.155220 2.737717 7 6 0 -1.427347 -0.086104 -0.396845 8 6 0 -0.787003 0.909793 0.498290 9 1 0 0.932416 1.127772 1.826908 10 1 0 -1.014454 -2.126158 -1.192391 11 6 0 -1.224865 2.164497 0.693298 12 1 0 -0.775738 2.835640 1.393928 13 1 0 -2.115232 2.538360 0.200011 14 6 0 -2.574625 0.069309 -1.044891 15 1 0 -3.056636 -0.736799 -1.577227 16 1 0 -3.244288 0.896062 -0.852229 17 8 0 0.656344 -1.011446 -1.139398 18 16 0 1.648217 0.070910 -0.311277 19 8 0 1.845215 1.367282 -0.941837 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3854289 1.1033515 0.9436230 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.3274724953 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\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\exo\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999658 -0.025523 -0.002729 0.004911 Ang= -3.00 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) = -0.281841920818E-01 A.U. after 14 cycles NFock= 13 Conv=0.47D-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 0.002370761 -0.002689096 0.000544313 2 6 0.003150305 -0.000094394 0.002030275 3 6 0.003094065 -0.000547444 0.000592836 4 6 -0.000098186 0.003543728 -0.000093444 5 1 -0.001317886 -0.000862718 0.000271020 6 1 -0.001328142 -0.000321607 0.000069636 7 6 -0.000774979 0.007339812 0.008841979 8 6 0.004071921 0.007738085 -0.001867491 9 1 -0.001689286 -0.001114890 0.000559305 10 1 0.000183227 -0.000167373 -0.000460659 11 6 -0.004665928 -0.016169155 0.001796001 12 1 0.001810104 0.005923711 0.000180398 13 1 0.000184118 0.003304360 0.001270680 14 6 -0.018325612 -0.009634454 -0.013881750 15 1 0.008601432 0.000221205 0.001679300 16 1 0.008733564 0.003059084 0.000555136 17 8 -0.001247106 -0.003691920 -0.000560376 18 16 -0.004149324 0.007336608 -0.000760728 19 8 0.001396951 -0.003173543 -0.000766428 ------------------------------------------------------------------- Cartesian Forces: Max 0.018325612 RMS 0.005117906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011326384 RMS 0.002361417 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 10 9 DE= 5.11D-04 DEPred=-4.70D-03 R=-1.09D-01 Trust test=-1.09D-01 RLast= 6.21D-01 DXMaxT set to 1.30D+00 ITU= -1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.53241. Iteration 1 RMS(Cart)= 0.02703050 RMS(Int)= 0.00163833 Iteration 2 RMS(Cart)= 0.00133136 RMS(Int)= 0.00110973 Iteration 3 RMS(Cart)= 0.00000160 RMS(Int)= 0.00110973 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00110973 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86084 0.00042 0.00257 0.00000 0.00258 2.86342 R2 2.53317 0.00354 0.02588 0.00000 0.02593 2.55911 R3 2.03552 0.00145 0.00232 0.00000 0.00232 2.03785 R4 2.87803 0.00200 0.00075 0.00000 0.00076 2.87879 R5 2.09458 0.00022 -0.00024 0.00000 -0.00024 2.09434 R6 2.73888 -0.00165 -0.00012 0.00000 -0.00014 2.73874 R7 2.81483 0.00012 0.00248 0.00000 0.00251 2.81735 R8 2.85236 -0.00030 0.00132 0.00000 0.00128 2.85365 R9 2.08645 -0.00041 -0.00069 0.00000 -0.00069 2.08576 R10 3.58795 -0.00260 0.00799 0.00000 0.00799 3.59594 R11 2.04290 0.00118 0.00259 0.00000 0.00259 2.04549 R12 2.80490 -0.00020 0.00144 0.00000 0.00140 2.80631 R13 2.50726 0.01133 0.00560 0.00000 0.00560 2.51287 R14 2.53817 -0.00751 -0.01260 0.00000 -0.01260 2.52557 R15 2.02035 0.00467 0.00834 0.00000 0.00834 2.02869 R16 2.04916 -0.00161 -0.00359 0.00000 -0.00359 2.04558 R17 2.04014 0.00157 0.00075 0.00000 0.00075 2.04089 R18 2.04325 0.00119 0.00057 0.00000 0.00057 2.04382 R19 3.18524 0.00326 0.00158 0.00000 0.00156 3.18680 R20 2.74953 -0.00106 -0.00601 0.00000 -0.00601 2.74352 A1 2.01352 -0.00024 -0.00170 0.00000 -0.00166 2.01186 A2 2.06529 0.00080 0.00369 0.00000 0.00372 2.06901 A3 2.20419 -0.00056 -0.00247 0.00000 -0.00244 2.20174 A4 1.89516 -0.00024 0.00193 0.00000 0.00187 1.89703 A5 1.99755 0.00010 0.00900 0.00000 0.00902 2.00657 A6 1.88833 -0.00079 -0.01300 0.00000 -0.01299 1.87534 A7 2.00397 0.00021 -0.00822 0.00000 -0.00818 1.99579 A8 1.87665 0.00031 0.00490 0.00000 0.00491 1.88156 A9 1.79291 0.00038 0.00472 0.00000 0.00467 1.79758 A10 1.93430 0.00007 0.00303 0.00000 0.00293 1.93723 A11 2.01982 -0.00052 0.00901 0.00000 0.00900 2.02882 A12 1.80507 -0.00011 -0.01677 0.00000 -0.01675 1.78832 A13 1.96229 0.00015 -0.01161 0.00000 -0.01154 1.95075 A14 1.81866 0.00024 0.00849 0.00000 0.00849 1.82715 A15 1.90549 0.00025 0.00806 0.00000 0.00798 1.91347 A16 2.01957 -0.00023 -0.00129 0.00000 -0.00125 2.01832 A17 2.19383 -0.00052 -0.00379 0.00000 -0.00379 2.19005 A18 2.06974 0.00075 0.00486 0.00000 0.00487 2.07461 A19 1.95032 -0.00013 0.00355 0.00000 0.00356 1.95388 A20 2.13223 0.00099 -0.00107 0.00000 -0.00080 2.13143 A21 2.20063 -0.00086 -0.00355 0.00000 -0.00329 2.19734 A22 1.96910 0.00093 0.00307 0.00000 0.00319 1.97229 A23 2.13142 0.00047 -0.00076 0.00000 -0.00030 2.13111 A24 2.18181 -0.00138 -0.00252 0.00000 -0.00206 2.17975 A25 2.14672 0.00106 0.01558 0.00000 0.01621 2.16294 A26 2.12198 0.00241 0.00731 0.00000 0.00795 2.12993 A27 2.01154 -0.00314 -0.02191 0.00000 -0.02128 1.99026 A28 2.14058 0.00274 0.00689 0.00000 0.01340 2.15398 A29 2.13896 0.00268 0.00483 0.00000 0.01134 2.15030 A30 1.96305 -0.00143 0.00661 0.00000 0.01314 1.97618 A31 2.03776 0.00003 0.00578 0.00000 0.00584 2.04360 A32 1.69191 0.00019 -0.00017 0.00000 -0.00009 1.69182 A33 1.84074 0.00165 -0.00986 0.00000 -0.00981 1.83092 A34 2.02516 -0.00246 0.03147 0.00000 0.03139 2.05655 D1 -0.92628 0.00045 0.00672 0.00000 0.00676 -0.91952 D2 3.09245 0.00029 0.00890 0.00000 0.00895 3.10139 D3 1.10558 0.00027 0.00655 0.00000 0.00656 1.11215 D4 2.23451 0.00012 0.02149 0.00000 0.02148 2.25599 D5 -0.02995 -0.00004 0.02367 0.00000 0.02367 -0.00628 D6 -2.01682 -0.00006 0.02132 0.00000 0.02129 -1.99552 D7 0.01740 -0.00013 -0.00271 0.00000 -0.00272 0.01467 D8 -3.11349 -0.00043 0.00900 0.00000 0.00900 -3.10449 D9 3.13803 0.00026 -0.01864 0.00000 -0.01867 3.11936 D10 0.00714 -0.00005 -0.00694 0.00000 -0.00694 0.00020 D11 0.91665 0.00020 0.00109 0.00000 0.00108 0.91773 D12 -2.22737 -0.00046 0.03675 0.00000 0.03670 -2.19067 D13 -3.10562 0.00030 0.00838 0.00000 0.00838 -3.09725 D14 0.03354 -0.00037 0.04404 0.00000 0.04400 0.07754 D15 -1.12271 0.00108 0.01278 0.00000 0.01277 -1.10994 D16 2.01645 0.00042 0.04844 0.00000 0.04840 2.06485 D17 -0.94689 -0.00085 0.00281 0.00000 0.00283 -0.94406 D18 1.09694 -0.00138 0.00084 0.00000 0.00081 1.09775 D19 -3.06558 -0.00080 -0.00389 0.00000 -0.00390 -3.06949 D20 0.88146 -0.00013 -0.00486 0.00000 -0.00490 0.87656 D21 -2.27003 0.00015 -0.01585 0.00000 -0.01586 -2.28589 D22 -3.14102 -0.00032 -0.01052 0.00000 -0.01056 3.13161 D23 -0.00933 -0.00004 -0.02152 0.00000 -0.02151 -0.03085 D24 -1.05829 -0.00037 -0.00736 0.00000 -0.00739 -1.06568 D25 2.07340 -0.00010 -0.01835 0.00000 -0.01834 2.05505 D26 -0.82905 0.00012 0.00697 0.00000 0.00699 -0.82206 D27 2.35494 -0.00015 -0.04284 0.00000 -0.04279 2.31215 D28 -3.11997 0.00066 0.00193 0.00000 0.00195 -3.11801 D29 0.06402 0.00039 -0.04788 0.00000 -0.04782 0.01620 D30 1.10195 0.00014 -0.00677 0.00000 -0.00677 1.09518 D31 -1.99725 -0.00013 -0.05659 0.00000 -0.05654 -2.05379 D32 1.01208 0.00019 0.01644 0.00000 0.01646 1.02853 D33 3.09773 -0.00191 0.04733 0.00000 0.04734 -3.13811 D34 -1.01148 0.00006 0.01662 0.00000 0.01667 -0.99482 D35 1.07417 -0.00204 0.04751 0.00000 0.04755 1.12172 D36 -3.11136 -0.00037 0.02142 0.00000 0.02147 -3.08989 D37 -1.02570 -0.00246 0.05231 0.00000 0.05235 -0.97335 D38 -0.06293 -0.00035 -0.00590 0.00000 -0.00588 -0.06881 D39 3.03482 -0.00002 0.04554 0.00000 0.04558 3.08040 D40 3.08120 0.00034 -0.04312 0.00000 -0.04313 3.03807 D41 -0.10423 0.00067 0.00832 0.00000 0.00833 -0.09590 D42 0.14865 -0.00700 -0.12962 0.00000 -0.12946 0.01919 D43 2.96507 0.00829 0.11125 0.00000 0.11098 3.07606 D44 -2.99573 -0.00776 -0.08892 0.00000 -0.08866 -3.08439 D45 -0.17931 0.00753 0.15194 0.00000 0.15179 -0.02753 D46 -0.11906 0.00327 0.10698 0.00000 0.10703 -0.01203 D47 3.10875 -0.00135 0.03239 0.00000 0.03245 3.14119 D48 3.07025 0.00290 0.05109 0.00000 0.05103 3.12128 D49 0.01487 -0.00171 -0.02350 0.00000 -0.02355 -0.00868 D50 -0.04820 0.00054 -0.01253 0.00000 -0.01250 -0.06069 D51 -1.98557 -0.00070 -0.01125 0.00000 -0.01119 -1.99676 Item Value Threshold Converged? Maximum Force 0.011326 0.000450 NO RMS Force 0.002361 0.000300 NO Maximum Displacement 0.117695 0.001800 NO RMS Displacement 0.027032 0.001200 NO Predicted change in Energy=-1.618924D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.908287 0.345274 1.341402 2 6 0 -0.441320 0.226062 0.981126 3 6 0 -1.410731 2.686923 1.071017 4 6 0 -2.389776 1.609920 1.393885 5 1 0 -2.459861 -0.555037 1.560745 6 1 0 -3.400396 1.886644 1.665395 7 6 0 -0.190733 0.998860 -0.307559 8 6 0 -0.692077 2.394234 -0.224446 9 1 0 -1.795210 3.721087 1.101244 10 1 0 -0.042745 -0.808059 0.978671 11 6 0 -0.547740 3.316650 -1.180730 12 1 0 -0.932330 4.316555 -1.111691 13 1 0 -0.032053 3.105749 -2.108811 14 6 0 0.376700 0.436245 -1.370444 15 1 0 0.681303 -0.599370 -1.403704 16 1 0 0.509472 0.950370 -2.312667 17 8 0 0.318716 0.865722 2.036395 18 16 0 -0.087772 2.456956 2.419309 19 8 0 0.897375 3.490334 2.155935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515257 0.000000 3 C 2.409147 2.646446 0.000000 4 C 1.354221 2.425266 1.490875 0.000000 5 H 1.078381 2.240666 3.442501 2.172509 0.000000 6 H 2.169604 3.461486 2.225420 1.082425 2.618657 7 C 2.469057 1.523391 2.497684 2.846770 3.324771 8 C 2.851189 2.493442 1.510084 2.473121 3.874296 9 H 3.386233 3.750020 1.103736 2.212730 4.351798 10 H 2.223061 1.108275 3.754306 3.395230 2.499057 11 C 4.128113 3.773153 2.492324 3.596481 5.114866 12 H 4.768776 4.620942 2.765643 3.965846 5.762610 13 H 4.800463 4.243560 3.491056 4.479424 5.723744 14 C 3.547330 2.498643 3.771100 4.083188 4.197689 15 H 3.890236 2.762071 4.615254 4.705210 4.319356 16 H 4.423112 3.503955 4.260529 4.751755 5.107495 17 O 2.390277 1.449280 2.690672 2.881420 3.156785 18 S 2.989207 2.677733 1.902891 2.658606 3.928873 19 O 4.292622 3.718569 2.673924 3.862906 5.290588 6 7 8 9 10 6 H 0.000000 7 C 3.870742 0.000000 8 C 3.341277 1.485033 0.000000 9 H 2.502013 3.459710 2.175981 0.000000 10 H 4.359683 2.222891 3.481925 4.857914 0.000000 11 C 4.275861 2.502405 1.336475 2.631949 4.683082 12 H 4.439371 3.493378 2.130784 2.448718 5.605590 13 H 5.203515 2.776449 2.119603 3.713733 4.985032 14 C 5.058303 1.329752 2.507851 4.649368 2.691202 15 H 5.679780 2.125163 3.498355 5.574426 2.498701 16 H 5.655850 2.124404 2.808759 4.964193 3.772256 17 O 3.874495 2.402371 2.910233 3.673731 2.012704 18 S 3.444868 3.093938 2.712666 2.500133 3.569004 19 O 4.613381 3.668818 3.064964 2.900971 4.554773 11 12 13 14 15 11 C 0.000000 12 H 1.073539 0.000000 13 H 1.082472 1.808535 0.000000 14 C 3.031058 4.103330 2.799735 0.000000 15 H 4.110411 5.182219 3.838484 1.079994 0.000000 16 H 2.828119 3.853872 2.231695 1.081544 1.804836 17 O 4.136145 4.835681 4.724774 3.434292 3.756627 18 S 3.729736 4.079135 4.574703 4.319865 4.954597 19 O 3.640310 3.835080 4.381757 4.694029 5.426177 16 17 18 19 16 H 0.000000 17 O 4.354066 0.000000 18 S 5.001809 1.686382 0.000000 19 O 5.154637 2.690302 1.451810 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 -0.290358 -1.836817 0.931633 2 6 0 -0.598622 -1.375070 -0.478249 3 6 0 0.466219 0.442356 1.123861 4 6 0 0.263351 -0.900699 1.738481 5 1 0 -0.493363 -2.862962 1.193780 6 1 0 0.578198 -1.060043 2.761773 7 6 0 -1.433136 -0.102764 -0.403792 8 6 0 -0.797926 0.928191 0.455837 9 1 0 0.907931 1.215737 1.775785 10 1 0 -1.014462 -2.155891 -1.145833 11 6 0 -1.273287 2.162484 0.647460 12 1 0 -0.810684 2.890149 1.286982 13 1 0 -2.179400 2.509726 0.167744 14 6 0 -2.606137 0.010501 -1.019811 15 1 0 -3.054934 -0.785535 -1.595393 16 1 0 -3.239922 0.882390 -0.931134 17 8 0 0.661593 -1.042044 -1.111783 18 16 0 1.655087 0.061420 -0.312271 19 8 0 1.893984 1.343871 -0.949452 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3969990 1.0892307 0.9325421 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 351.8435553943 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\exo\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999928 -0.011779 -0.001304 0.002089 Ang= -1.38 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999901 0.013746 0.001431 -0.002824 Ang= 1.62 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) = -0.302703458053E-01 A.U. after 12 cycles NFock= 11 Conv=0.45D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002637336 0.011794010 0.000923222 2 6 0.000587040 0.001808324 0.001727123 3 6 0.003558387 -0.003585289 0.001808489 4 6 0.006078158 -0.010475593 -0.001300723 5 1 -0.000896445 0.000474339 -0.000464171 6 1 0.000014467 -0.000807152 -0.000549102 7 6 -0.003179097 0.003577789 0.003683872 8 6 -0.000859313 0.000656244 0.002052964 9 1 -0.002096605 -0.001340164 0.001684864 10 1 -0.000391518 -0.000127954 0.000278714 11 6 0.000711467 -0.005894056 -0.001290334 12 1 -0.000002738 0.002880678 0.000144554 13 1 0.000277268 0.002088194 -0.000031784 14 6 -0.003925874 -0.002908539 -0.005503094 15 1 0.002686550 0.000057880 0.000344380 16 1 0.002649416 0.000617873 0.000160360 17 8 0.000375440 -0.002454187 -0.000935041 18 16 -0.006859473 0.006047807 -0.001155247 19 8 0.003910206 -0.002410203 -0.001579049 ------------------------------------------------------------------- Cartesian Forces: Max 0.011794010 RMS 0.003293233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011764313 RMS 0.001740882 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 9 11 ITU= 0 -1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00226 0.00230 0.00307 0.00401 0.00417 Eigenvalues --- 0.00444 0.00710 0.00997 0.01235 0.02421 Eigenvalues --- 0.02794 0.04283 0.04775 0.04955 0.07669 Eigenvalues --- 0.07921 0.08075 0.10150 0.11369 0.12048 Eigenvalues --- 0.13261 0.14440 0.14797 0.15984 0.16005 Eigenvalues --- 0.16054 0.16213 0.18294 0.20669 0.24654 Eigenvalues --- 0.25013 0.25718 0.27398 0.28262 0.28389 Eigenvalues --- 0.29694 0.29898 0.31349 0.31403 0.31453 Eigenvalues --- 0.31580 0.35206 0.36968 0.37095 0.37230 Eigenvalues --- 0.38268 0.45260 0.64188 0.64995 0.75612 Eigenvalues --- 0.85646 RFO step: Lambda=-5.34654215D-03 EMin= 2.26353614D-03 Quartic linear search produced a step of 0.00173. Iteration 1 RMS(Cart)= 0.07202799 RMS(Int)= 0.00551607 Iteration 2 RMS(Cart)= 0.00590292 RMS(Int)= 0.00222153 Iteration 3 RMS(Cart)= 0.00005128 RMS(Int)= 0.00222107 Iteration 4 RMS(Cart)= 0.00000028 RMS(Int)= 0.00222107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86342 -0.00038 0.00000 -0.00836 -0.00839 2.85503 R2 2.55911 -0.01176 -0.00004 -0.11199 -0.11226 2.44685 R3 2.03785 -0.00003 0.00000 -0.00282 -0.00282 2.03502 R4 2.87879 -0.00004 0.00000 0.00472 0.00475 2.88354 R5 2.09434 -0.00002 0.00000 -0.00018 -0.00018 2.09416 R6 2.73874 -0.00173 0.00000 -0.01101 -0.01091 2.72783 R7 2.81735 -0.00149 0.00000 -0.01751 -0.01770 2.79965 R8 2.85365 -0.00122 0.00000 -0.00806 -0.00804 2.84561 R9 2.08576 -0.00048 0.00000 -0.00545 -0.00545 2.08031 R10 3.59594 -0.00378 -0.00001 -0.01568 -0.01570 3.58024 R11 2.04549 -0.00036 0.00000 -0.00546 -0.00546 2.04003 R12 2.80631 -0.00273 0.00000 -0.00085 -0.00078 2.80553 R13 2.51287 0.00554 -0.00001 -0.00215 -0.00216 2.51071 R14 2.52557 0.00031 0.00002 0.02827 0.02829 2.55386 R15 2.02869 0.00269 -0.00001 0.00195 0.00193 2.03063 R16 2.04558 -0.00025 0.00001 0.00586 0.00586 2.05144 R17 2.04089 0.00069 0.00000 0.00242 0.00241 2.04331 R18 2.04382 0.00048 0.00000 0.00210 0.00210 2.04592 R19 3.18680 0.00072 0.00000 0.00396 0.00412 3.19092 R20 2.74352 0.00122 0.00001 0.00931 0.00932 2.75285 A1 2.01186 0.00127 0.00000 0.00813 0.00802 2.01988 A2 2.06901 0.00030 -0.00001 0.00165 0.00135 2.07036 A3 2.20174 -0.00157 0.00000 -0.00852 -0.00881 2.19294 A4 1.89703 -0.00088 0.00000 -0.00387 -0.00351 1.89351 A5 2.00657 0.00050 -0.00001 -0.01342 -0.01356 1.99301 A6 1.87534 -0.00005 0.00002 0.01849 0.01825 1.89359 A7 1.99579 0.00009 0.00001 0.01348 0.01328 2.00907 A8 1.88156 0.00094 -0.00001 -0.00207 -0.00199 1.87957 A9 1.79758 -0.00050 -0.00001 -0.01145 -0.01122 1.78636 A10 1.93723 -0.00059 0.00000 -0.00121 -0.00077 1.93646 A11 2.02882 -0.00006 -0.00001 -0.02526 -0.02532 2.00350 A12 1.78832 0.00064 0.00003 0.03146 0.03151 1.81983 A13 1.95075 0.00010 0.00002 0.02284 0.02265 1.97340 A14 1.82715 0.00075 -0.00001 -0.01421 -0.01455 1.81260 A15 1.91347 -0.00071 -0.00001 -0.01309 -0.01267 1.90081 A16 2.01832 0.00112 0.00000 0.01297 0.01278 2.03110 A17 2.19005 -0.00129 0.00001 -0.00692 -0.00709 2.18295 A18 2.07461 0.00017 -0.00001 -0.00536 -0.00556 2.06905 A19 1.95388 -0.00102 -0.00001 -0.01399 -0.01437 1.93951 A20 2.13143 0.00113 0.00000 0.00640 0.00501 2.13644 A21 2.19734 -0.00010 0.00001 0.01020 0.00879 2.20613 A22 1.97229 -0.00018 0.00000 -0.01112 -0.01128 1.96101 A23 2.13111 0.00082 0.00000 0.00895 0.00773 2.13884 A24 2.17975 -0.00064 0.00000 0.00269 0.00147 2.18122 A25 2.16294 -0.00068 -0.00002 -0.01083 -0.01086 2.15208 A26 2.12993 0.00231 -0.00001 0.00395 0.00393 2.13386 A27 1.99026 -0.00161 0.00003 0.00684 0.00687 1.99713 A28 2.15398 0.00047 0.00000 0.01261 -0.00021 2.15377 A29 2.15030 0.00050 0.00000 0.01408 0.00127 2.15156 A30 1.97618 -0.00067 0.00000 -0.00592 -0.01902 1.95716 A31 2.04360 -0.00116 -0.00001 -0.01094 -0.01128 2.03232 A32 1.69182 -0.00066 0.00000 -0.00954 -0.01010 1.68172 A33 1.83092 0.00260 0.00002 0.02635 0.02567 1.85659 A34 2.05655 -0.00234 -0.00005 -0.07691 -0.07648 1.98007 D1 -0.91952 -0.00042 -0.00001 -0.01164 -0.01188 -0.93140 D2 3.10139 -0.00018 -0.00001 -0.01572 -0.01592 3.08548 D3 1.11215 0.00020 -0.00001 -0.00621 -0.00628 1.10587 D4 2.25599 -0.00061 -0.00003 -0.04908 -0.04930 2.20669 D5 -0.00628 -0.00037 -0.00004 -0.05316 -0.05334 -0.05962 D6 -1.99552 0.00001 -0.00003 -0.04365 -0.04370 -2.03923 D7 0.01467 -0.00007 0.00000 0.00345 0.00353 0.01821 D8 -3.10449 -0.00025 -0.00001 -0.03313 -0.03288 -3.13736 D9 3.11936 0.00019 0.00003 0.04445 0.04422 -3.11960 D10 0.00020 0.00000 0.00001 0.00787 0.00781 0.00801 D11 0.91773 -0.00065 0.00000 -0.00470 -0.00474 0.91298 D12 -2.19067 -0.00079 -0.00006 -0.08584 -0.08557 -2.27625 D13 -3.09725 -0.00066 -0.00001 -0.01541 -0.01557 -3.11281 D14 0.07754 -0.00081 -0.00007 -0.09654 -0.09639 -0.01885 D15 -1.10994 -0.00063 -0.00002 -0.02336 -0.02335 -1.13329 D16 2.06485 -0.00078 -0.00007 -0.10449 -0.10418 1.96067 D17 -0.94406 0.00068 0.00000 -0.00815 -0.00850 -0.95256 D18 1.09775 0.00011 0.00000 -0.00412 -0.00409 1.09366 D19 -3.06949 0.00039 0.00001 0.00450 0.00446 -3.06503 D20 0.87656 0.00057 0.00001 0.01027 0.01040 0.88696 D21 -2.28589 0.00072 0.00002 0.04424 0.04428 -2.24161 D22 3.13161 0.00010 0.00002 0.01915 0.01934 -3.13223 D23 -0.03085 0.00025 0.00003 0.05312 0.05322 0.02238 D24 -1.06568 -0.00037 0.00001 0.01126 0.01150 -1.05418 D25 2.05505 -0.00022 0.00003 0.04523 0.04538 2.10043 D26 -0.82206 0.00040 -0.00001 -0.00099 -0.00112 -0.82319 D27 2.31215 0.00028 0.00007 0.07282 0.07279 2.38495 D28 -3.11801 0.00092 0.00000 0.01518 0.01501 -3.10300 D29 0.01620 0.00080 0.00007 0.08899 0.08893 0.10513 D30 1.09518 0.00126 0.00001 0.02752 0.02741 1.12259 D31 -2.05379 0.00115 0.00009 0.10133 0.10133 -1.95246 D32 1.02853 -0.00132 -0.00002 -0.04154 -0.04146 0.98707 D33 -3.13811 -0.00330 -0.00007 -0.12016 -0.12037 3.02471 D34 -0.99482 -0.00120 -0.00003 -0.04746 -0.04754 -1.04236 D35 1.12172 -0.00319 -0.00007 -0.12607 -0.12645 0.99527 D36 -3.08989 -0.00138 -0.00003 -0.05968 -0.05967 3.13362 D37 -0.97335 -0.00337 -0.00008 -0.13829 -0.13858 -1.11193 D38 -0.06881 -0.00010 0.00001 0.00376 0.00374 -0.06507 D39 3.08040 0.00002 -0.00007 -0.07249 -0.07233 3.00807 D40 3.03807 0.00008 0.00007 0.08848 0.08842 3.12649 D41 -0.09590 0.00019 -0.00001 0.01222 0.01234 -0.08356 D42 0.01919 -0.00213 0.00020 -0.12028 -0.11857 -0.09938 D43 3.07606 0.00234 -0.00017 0.20151 0.20056 -3.00657 D44 -3.08439 -0.00228 0.00014 -0.21270 -0.21179 2.98701 D45 -0.02753 0.00219 -0.00023 0.10909 0.10734 0.07981 D46 -0.01203 0.00085 -0.00016 -0.09928 -0.09972 -0.11175 D47 3.14119 -0.00067 -0.00005 -0.09378 -0.09410 3.04709 D48 3.12128 0.00072 -0.00008 -0.01651 -0.01632 3.10496 D49 -0.00868 -0.00080 0.00004 -0.01101 -0.01070 -0.01938 D50 -0.06069 0.00077 0.00002 0.03306 0.03296 -0.02774 D51 -1.99676 -0.00112 0.00002 0.03338 0.03262 -1.96414 Item Value Threshold Converged? Maximum Force 0.011764 0.000450 NO RMS Force 0.001741 0.000300 NO Maximum Displacement 0.372171 0.001800 NO RMS Displacement 0.072864 0.001200 NO Predicted change in Energy=-3.534997D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.941268 0.373859 1.367479 2 6 0 -0.487967 0.230591 0.980226 3 6 0 -1.430961 2.661348 1.079947 4 6 0 -2.390994 1.586743 1.424094 5 1 0 -2.512122 -0.517119 1.567404 6 1 0 -3.400992 1.862189 1.687587 7 6 0 -0.259253 0.982606 -0.327654 8 6 0 -0.755503 2.378822 -0.235903 9 1 0 -1.837740 3.682181 1.145557 10 1 0 -0.115043 -0.812866 0.994149 11 6 0 -0.564128 3.332233 -1.174401 12 1 0 -0.963552 4.326659 -1.095278 13 1 0 -0.001621 3.145435 -2.083887 14 6 0 0.361750 0.433167 -1.365764 15 1 0 0.825481 -0.543081 -1.333477 16 1 0 0.639231 0.987477 -2.253394 17 8 0 0.320901 0.861138 1.996024 18 16 0 -0.041105 2.471261 2.353371 19 8 0 1.007421 3.402475 1.958990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510819 0.000000 3 C 2.361291 2.609169 0.000000 4 C 1.294816 2.378588 1.481511 0.000000 5 H 1.076887 2.236304 3.392517 2.112214 0.000000 6 H 2.109121 3.412945 2.211086 1.079535 2.542763 7 C 2.464391 1.525905 2.484434 2.824521 3.303913 8 C 2.827853 2.483031 1.505830 2.461261 3.837200 9 H 3.317373 3.709811 1.100851 2.185070 4.273975 10 H 2.209703 1.108182 3.716068 3.335105 2.482353 11 C 4.136382 3.777354 2.506706 3.624411 5.111721 12 H 4.758753 4.616457 2.779089 3.986473 5.740221 13 H 4.832783 4.256952 3.505310 4.521565 5.748813 14 C 3.574636 2.503342 3.762991 4.085540 4.214933 15 H 3.973769 2.770728 4.602663 4.741947 4.422147 16 H 4.488454 3.507100 4.265993 4.802634 5.176228 17 O 2.397899 1.443504 2.673756 2.864957 3.179518 18 S 2.996949 2.665674 1.894582 2.677294 3.956525 19 O 4.268158 3.640744 2.695867 3.890016 5.282400 6 7 8 9 10 6 H 0.000000 7 C 3.834760 0.000000 8 C 3.311395 1.484622 0.000000 9 H 2.459659 3.456830 2.185958 0.000000 10 H 4.293511 2.234206 3.479955 4.816228 0.000000 11 C 4.289499 2.516084 1.351443 2.669599 4.699589 12 H 4.445117 3.502567 2.139130 2.490160 5.612520 13 H 5.237028 2.797956 2.138009 3.753497 5.015508 14 C 5.052057 1.328608 2.512054 4.658388 2.710925 15 H 5.724965 2.125100 3.498813 5.575947 2.524918 16 H 5.711379 2.125035 2.819822 4.994965 3.789023 17 O 3.866488 2.398085 2.905771 3.652575 1.999023 18 S 3.478948 3.074342 2.687610 2.480532 3.555059 19 O 4.677633 3.562158 2.995550 2.972348 4.467655 11 12 13 14 15 11 C 0.000000 12 H 1.074562 0.000000 13 H 1.085574 1.816025 0.000000 14 C 3.049337 4.121755 2.829159 0.000000 15 H 4.119997 5.193432 3.853876 1.081272 0.000000 16 H 2.847838 3.880758 2.257478 1.082655 1.795423 17 O 4.115967 4.818278 4.686972 3.389166 3.648563 18 S 3.668788 4.023256 4.488355 4.260057 4.840462 19 O 3.506115 3.750654 4.174816 4.504184 5.142067 16 17 18 19 16 H 0.000000 17 O 4.263197 0.000000 18 S 4.887408 1.688562 0.000000 19 O 4.869492 2.632693 1.456744 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 -0.212843 -1.907315 0.830709 2 6 0 -0.551064 -1.361192 -0.536745 3 6 0 0.476669 0.325750 1.167881 4 6 0 0.307279 -1.060923 1.661155 5 1 0 -0.419907 -2.943571 1.038033 6 1 0 0.608405 -1.289168 2.672403 7 6 0 -1.429048 -0.125644 -0.360810 8 6 0 -0.804960 0.845765 0.572452 9 1 0 0.929404 1.021016 1.891421 10 1 0 -0.942058 -2.119068 -1.244428 11 6 0 -1.266049 2.092706 0.815213 12 1 0 -0.811299 2.762850 1.521465 13 1 0 -2.143623 2.493167 0.317251 14 6 0 -2.567941 0.039038 -1.024890 15 1 0 -2.910373 -0.636997 -1.796165 16 1 0 -3.139851 0.958086 -1.004590 17 8 0 0.672458 -0.942203 -1.177953 18 16 0 1.632413 0.152980 -0.323377 19 8 0 1.702345 1.469313 -0.943441 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3700726 1.1217476 0.9595861 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 353.1434008987 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\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\exo\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999234 -0.035992 -0.007178 -0.013606 Ang= -4.49 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) = -0.264251850650E-01 A.U. after 15 cycles NFock= 14 Conv=0.82D-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 0.020693012 -0.063936483 -0.002014221 2 6 0.004958494 -0.006318753 -0.002202609 3 6 0.006749105 0.009630458 -0.000022034 4 6 -0.027635301 0.058407642 0.004087160 5 1 -0.000733964 -0.005068883 0.001073733 6 1 -0.004574945 0.002989713 0.001516076 7 6 -0.001776931 0.004496937 0.005010369 8 6 0.004873850 0.013764231 -0.013809174 9 1 -0.001550922 0.001660919 -0.000461196 10 1 0.000389719 -0.000806455 -0.001588130 11 6 -0.003346887 -0.018592980 0.010171208 12 1 0.001501289 0.002112380 0.000546522 13 1 -0.002338613 0.001343830 0.001890017 14 6 0.015653815 0.003287178 0.000876382 15 1 -0.005106233 -0.002901989 -0.002111625 16 1 -0.005152763 -0.001411210 -0.002676310 17 8 -0.000106634 -0.003085853 0.000980386 18 16 -0.002235540 0.006678602 -0.001230726 19 8 -0.000260551 -0.002249283 -0.000035826 ------------------------------------------------------------------- Cartesian Forces: Max 0.063936483 RMS 0.013453317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065425663 RMS 0.007451867 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 9 12 11 DE= 3.85D-03 DEPred=-3.53D-03 R=-1.09D+00 Trust test=-1.09D+00 RLast= 5.47D-01 DXMaxT set to 6.51D-01 ITU= -1 0 -1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.69994. Iteration 1 RMS(Cart)= 0.05092530 RMS(Int)= 0.00253618 Iteration 2 RMS(Cart)= 0.00281796 RMS(Int)= 0.00046054 Iteration 3 RMS(Cart)= 0.00001072 RMS(Int)= 0.00046044 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85503 0.00223 0.00587 0.00000 0.00587 2.86091 R2 2.44685 0.06543 0.07858 0.00000 0.07862 2.52547 R3 2.03502 0.00478 0.00198 0.00000 0.00198 2.03700 R4 2.88354 0.00401 -0.00333 0.00000 -0.00333 2.88021 R5 2.09416 0.00087 0.00012 0.00000 0.00012 2.09428 R6 2.72783 0.00223 0.00764 0.00000 0.00762 2.73545 R7 2.79965 0.00690 0.01239 0.00000 0.01242 2.81207 R8 2.84561 0.00331 0.00563 0.00000 0.00562 2.85123 R9 2.08031 0.00209 0.00382 0.00000 0.00382 2.08412 R10 3.58024 -0.00051 0.01099 0.00000 0.01099 3.59123 R11 2.04003 0.00541 0.00382 0.00000 0.00382 2.04385 R12 2.80553 0.00579 0.00054 0.00000 0.00053 2.80606 R13 2.51071 0.00600 0.00151 0.00000 0.00151 2.51222 R14 2.55386 -0.02003 -0.01980 0.00000 -0.01980 2.53406 R15 2.03063 0.00144 -0.00135 0.00000 -0.00135 2.02927 R16 2.05144 -0.00303 -0.00410 0.00000 -0.00410 2.04733 R17 2.04331 0.00037 -0.00169 0.00000 -0.00169 2.04162 R18 2.04592 0.00015 -0.00147 0.00000 -0.00147 2.04445 R19 3.19092 0.00972 -0.00288 0.00000 -0.00292 3.18800 R20 2.75285 -0.00162 -0.00653 0.00000 -0.00653 2.74632 A1 2.01988 -0.00691 -0.00561 0.00000 -0.00559 2.01429 A2 2.07036 0.00138 -0.00094 0.00000 -0.00088 2.06948 A3 2.19294 0.00553 0.00616 0.00000 0.00623 2.19916 A4 1.89351 0.00286 0.00246 0.00000 0.00238 1.89590 A5 1.99301 -0.00370 0.00949 0.00000 0.00952 2.00253 A6 1.89359 0.00083 -0.01278 0.00000 -0.01272 1.88087 A7 2.00907 0.00182 -0.00930 0.00000 -0.00925 1.99982 A8 1.87957 -0.00571 0.00140 0.00000 0.00138 1.88095 A9 1.78636 0.00354 0.00786 0.00000 0.00781 1.79416 A10 1.93646 0.00157 0.00054 0.00000 0.00044 1.93691 A11 2.00350 -0.00325 0.01772 0.00000 0.01773 2.02123 A12 1.81983 0.00104 -0.02206 0.00000 -0.02207 1.79776 A13 1.97340 0.00225 -0.01585 0.00000 -0.01581 1.95759 A14 1.81260 -0.00477 0.01019 0.00000 0.01025 1.82285 A15 1.90081 0.00295 0.00887 0.00000 0.00878 1.90958 A16 2.03110 -0.00687 -0.00894 0.00000 -0.00890 2.02220 A17 2.18295 0.00510 0.00496 0.00000 0.00500 2.18796 A18 2.06905 0.00177 0.00389 0.00000 0.00393 2.07298 A19 1.93951 0.00496 0.01006 0.00000 0.01014 1.94965 A20 2.13644 -0.00158 -0.00351 0.00000 -0.00321 2.13323 A21 2.20613 -0.00342 -0.00615 0.00000 -0.00586 2.20027 A22 1.96101 0.00481 0.00790 0.00000 0.00793 1.96894 A23 2.13884 -0.00179 -0.00541 0.00000 -0.00515 2.13369 A24 2.18122 -0.00311 -0.00103 0.00000 -0.00077 2.18045 A25 2.15208 0.00013 0.00760 0.00000 0.00760 2.15968 A26 2.13386 0.00106 -0.00275 0.00000 -0.00275 2.13111 A27 1.99713 -0.00117 -0.00481 0.00000 -0.00481 1.99233 A28 2.15377 0.00089 0.00015 0.00000 0.00284 2.15660 A29 2.15156 0.00070 -0.00089 0.00000 0.00180 2.15337 A30 1.95716 0.00026 0.01332 0.00000 0.01601 1.97317 A31 2.03232 0.00275 0.00789 0.00000 0.00796 2.04029 A32 1.68172 0.00512 0.00707 0.00000 0.00719 1.68891 A33 1.85659 -0.00056 -0.01797 0.00000 -0.01782 1.83877 A34 1.98007 -0.00518 0.05353 0.00000 0.05343 2.03350 D1 -0.93140 0.00320 0.00832 0.00000 0.00837 -0.92303 D2 3.08548 0.00124 0.01114 0.00000 0.01118 3.09666 D3 1.10587 -0.00157 0.00439 0.00000 0.00441 1.11028 D4 2.20669 0.00275 0.03451 0.00000 0.03455 2.24124 D5 -0.05962 0.00079 0.03733 0.00000 0.03736 -0.02225 D6 -2.03923 -0.00203 0.03059 0.00000 0.03059 -2.00863 D7 0.01821 -0.00006 -0.00247 0.00000 -0.00249 0.01572 D8 -3.13736 -0.00051 0.02301 0.00000 0.02296 -3.11441 D9 -3.11960 0.00044 -0.03095 0.00000 -0.03090 3.13268 D10 0.00801 -0.00001 -0.00547 0.00000 -0.00545 0.00256 D11 0.91298 0.00355 0.00332 0.00000 0.00333 0.91631 D12 -2.27625 0.00277 0.05990 0.00000 0.05983 -2.21641 D13 -3.11281 0.00247 0.01090 0.00000 0.01092 -3.10189 D14 -0.01885 0.00169 0.06747 0.00000 0.06743 0.04857 D15 -1.13329 0.00414 0.01634 0.00000 0.01634 -1.11695 D16 1.96067 0.00336 0.07292 0.00000 0.07284 2.03351 D17 -0.95256 -0.00625 0.00595 0.00000 0.00602 -0.94653 D18 1.09366 -0.00552 0.00286 0.00000 0.00285 1.09652 D19 -3.06503 -0.00422 -0.00312 0.00000 -0.00311 -3.06814 D20 0.88696 -0.00282 -0.00728 0.00000 -0.00731 0.87965 D21 -2.24161 -0.00244 -0.03099 0.00000 -0.03100 -2.27261 D22 -3.13223 -0.00107 -0.01354 0.00000 -0.01358 3.13738 D23 0.02238 -0.00068 -0.03725 0.00000 -0.03727 -0.01489 D24 -1.05418 0.00148 -0.00805 0.00000 -0.00809 -1.06228 D25 2.10043 0.00186 -0.03176 0.00000 -0.03179 2.06864 D26 -0.82319 -0.00351 0.00079 0.00000 0.00081 -0.82237 D27 2.38495 -0.00199 -0.05095 0.00000 -0.05093 2.33401 D28 -3.10300 -0.00234 -0.01051 0.00000 -0.01047 -3.11347 D29 0.10513 -0.00082 -0.06224 0.00000 -0.06222 0.04291 D30 1.12259 -0.00409 -0.01918 0.00000 -0.01916 1.10343 D31 -1.95246 -0.00257 -0.07092 0.00000 -0.07091 -2.02337 D32 0.98707 0.00462 0.02902 0.00000 0.02899 1.01607 D33 3.02471 0.00086 0.08425 0.00000 0.08428 3.10899 D34 -1.04236 0.00440 0.03328 0.00000 0.03329 -1.00907 D35 0.99527 0.00064 0.08851 0.00000 0.08858 1.08385 D36 3.13362 0.00293 0.04177 0.00000 0.04176 -3.10781 D37 -1.11193 -0.00083 0.09700 0.00000 0.09704 -1.01489 D38 -0.06507 0.00084 -0.00262 0.00000 -0.00262 -0.06769 D39 3.00807 -0.00065 0.05063 0.00000 0.05058 3.05865 D40 3.12649 0.00158 -0.06189 0.00000 -0.06186 3.06463 D41 -0.08356 0.00009 -0.00864 0.00000 -0.00867 -0.09223 D42 -0.09938 0.00561 0.08299 0.00000 0.08290 -0.01647 D43 -3.00657 -0.00476 -0.14038 0.00000 -0.14045 3.13617 D44 2.98701 0.00496 0.14824 0.00000 0.14831 3.13531 D45 0.07981 -0.00541 -0.07513 0.00000 -0.07504 0.00477 D46 -0.11175 0.00112 0.06979 0.00000 0.06985 -0.04190 D47 3.04709 -0.00009 0.06586 0.00000 0.06592 3.11302 D48 3.10496 0.00252 0.01142 0.00000 0.01137 3.11633 D49 -0.01938 0.00131 0.00749 0.00000 0.00743 -0.01195 D50 -0.02774 -0.00006 -0.02307 0.00000 -0.02304 -0.05078 D51 -1.96414 -0.00055 -0.02283 0.00000 -0.02267 -1.98681 Item Value Threshold Converged? Maximum Force 0.065426 0.000450 NO RMS Force 0.007452 0.000300 NO Maximum Displacement 0.261973 0.001800 NO RMS Displacement 0.050988 0.001200 NO Predicted change in Energy=-1.018286D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.918686 0.353897 1.349496 2 6 0 -0.455706 0.227427 0.981156 3 6 0 -1.417214 2.679435 1.074043 4 6 0 -2.390578 1.603075 1.403298 5 1 0 -2.476048 -0.543735 1.562904 6 1 0 -3.401040 1.879409 1.672326 7 6 0 -0.211574 0.994089 -0.313307 8 6 0 -0.711395 2.389715 -0.227638 9 1 0 -1.808686 3.709688 1.114690 10 1 0 -0.064884 -0.809619 0.983471 11 6 0 -0.553050 3.321730 -1.178672 12 1 0 -0.942190 4.319960 -1.106195 13 1 0 -0.023165 3.118439 -2.101524 14 6 0 0.372230 0.435250 -1.368864 15 1 0 0.726530 -0.585254 -1.384904 16 1 0 0.550218 0.960168 -2.297971 17 8 0 0.319186 0.864448 2.024760 18 16 0 -0.073775 2.461482 2.400384 19 8 0 0.932361 3.465512 2.097620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513928 0.000000 3 C 2.394885 2.635426 0.000000 4 C 1.336422 2.411295 1.488085 0.000000 5 H 1.077933 2.239398 3.427673 2.154431 0.000000 6 H 2.151459 3.446991 2.221159 1.081558 2.595998 7 C 2.467588 1.524141 2.493732 2.840010 3.318572 8 C 2.844197 2.490391 1.508805 2.469496 3.863311 9 H 3.365794 3.738252 1.102870 2.204475 4.328727 10 H 2.219082 1.108247 3.743060 3.377307 2.494023 11 C 4.130935 3.774791 2.496807 3.605115 5.114292 12 H 4.765881 4.619797 2.769550 3.972008 5.756070 13 H 4.810949 4.248289 3.495758 4.492744 5.732032 14 C 3.555896 2.500252 3.769121 4.084337 4.203138 15 H 3.918688 2.767015 4.615220 4.720087 4.352907 16 H 4.446017 3.507345 4.265811 4.770849 5.130923 17 O 2.392637 1.447536 2.685727 2.876562 3.163799 18 S 2.991651 2.674150 1.900398 2.664323 3.937463 19 O 4.286059 3.695729 2.680696 3.872038 5.289351 6 7 8 9 10 6 H 0.000000 7 C 3.859951 0.000000 8 C 3.332336 1.484901 0.000000 9 H 2.489271 3.458962 2.179041 0.000000 10 H 4.339968 2.226323 3.481451 4.845844 0.000000 11 C 4.280131 2.506666 1.340966 2.643225 4.688412 12 H 4.440992 3.496267 2.133301 2.460808 5.607936 13 H 5.214132 2.783178 2.125123 3.725814 4.994855 14 C 5.056876 1.329409 2.509297 4.652567 2.697081 15 H 5.697196 2.126660 3.501048 5.578693 2.507164 16 H 5.676328 2.126115 2.814524 4.977001 3.778671 17 O 3.872265 2.401056 2.908923 3.667623 2.008555 18 S 3.455368 3.088098 2.705219 2.494182 3.564803 19 O 4.634109 3.637181 3.044027 2.922176 4.529081 11 12 13 14 15 11 C 0.000000 12 H 1.073846 0.000000 13 H 1.083403 1.810783 0.000000 14 C 3.037117 4.109460 2.809383 0.000000 15 H 4.116356 5.188779 3.846158 1.080377 0.000000 16 H 2.836724 3.864687 2.241761 1.081877 1.803637 17 O 4.130497 4.830581 4.714223 3.421068 3.727381 18 S 3.712058 4.062534 4.549872 4.302530 4.924580 19 O 3.600168 3.808996 4.320452 4.638183 5.345938 16 17 18 19 16 H 0.000000 17 O 4.329958 0.000000 18 S 4.971704 1.687018 0.000000 19 O 5.073854 2.673355 1.453290 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 -0.270721 -1.858008 0.903047 2 6 0 -0.586514 -1.370682 -0.495083 3 6 0 0.469360 0.407445 1.138582 4 6 0 0.273957 -0.949331 1.717697 5 1 0 -0.476845 -2.887024 1.149176 6 1 0 0.583840 -1.129378 2.738149 7 6 0 -1.432049 -0.106883 -0.390734 8 6 0 -0.798963 0.906192 0.491202 9 1 0 0.915084 1.157704 1.812945 10 1 0 -0.996066 -2.144576 -1.174471 11 6 0 -1.268045 2.145438 0.697164 12 1 0 -0.806594 2.855830 1.357128 13 1 0 -2.164933 2.509822 0.210772 14 6 0 -2.594520 0.022479 -1.022601 15 1 0 -3.015655 -0.740786 -1.660791 16 1 0 -3.211803 0.908609 -0.957847 17 8 0 0.663806 -1.014410 -1.131582 18 16 0 1.649137 0.085651 -0.316096 19 8 0 1.840161 1.379346 -0.950064 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3884955 1.0984194 0.9404585 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.2047513840 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\exo\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 -0.010561 -0.002012 -0.003207 Ang= -1.29 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999609 0.025441 0.005135 0.010404 Ang= 3.20 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) = -0.310763466108E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-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 0.003512634 -0.008278210 0.000218795 2 6 0.001856738 -0.000524049 0.000526777 3 6 0.004492856 0.000237398 0.001316261 4 6 -0.003191165 0.007575716 0.000080834 5 1 -0.000818031 -0.001106515 -0.000002711 6 1 -0.001300083 0.000281331 0.000054280 7 6 -0.002631491 0.003748625 0.003875898 8 6 0.000798347 0.004682328 -0.002900198 9 1 -0.001901465 -0.000470247 0.001023008 10 1 -0.000150858 -0.000307550 -0.000284536 11 6 -0.000410827 -0.009824195 0.002366007 12 1 0.000456175 0.002644957 0.000259322 13 1 -0.000503952 0.001872065 0.000588532 14 6 0.002141523 -0.001279427 -0.003916382 15 1 0.000161411 -0.000469848 -0.000207163 16 1 0.000165996 0.000011512 -0.000291771 17 8 0.000241618 -0.002642970 -0.000392075 18 16 -0.005558271 0.006344142 -0.001113359 19 8 0.002638844 -0.002495063 -0.001201518 ------------------------------------------------------------------- Cartesian Forces: Max 0.009824195 RMS 0.002901977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008877536 RMS 0.001493397 Search for a local minimum. Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 9 12 11 13 ITU= 0 -1 0 -1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00250 0.00315 0.00406 0.00441 Eigenvalues --- 0.00449 0.00711 0.01202 0.01436 0.02437 Eigenvalues --- 0.04287 0.04476 0.04779 0.04924 0.07570 Eigenvalues --- 0.07935 0.08089 0.09828 0.11374 0.11991 Eigenvalues --- 0.13310 0.14461 0.14686 0.15996 0.16006 Eigenvalues --- 0.16064 0.16246 0.18313 0.20654 0.24851 Eigenvalues --- 0.24999 0.26682 0.27669 0.28312 0.28456 Eigenvalues --- 0.29695 0.30110 0.31341 0.31452 0.31538 Eigenvalues --- 0.31590 0.35256 0.36977 0.37120 0.37230 Eigenvalues --- 0.45149 0.57738 0.64126 0.72668 0.75006 Eigenvalues --- 0.85677 RFO step: Lambda=-1.47602255D-03 EMin= 2.30141214D-03 Quartic linear search produced a step of -0.00076. Iteration 1 RMS(Cart)= 0.03682513 RMS(Int)= 0.00288696 Iteration 2 RMS(Cart)= 0.00262330 RMS(Int)= 0.00137884 Iteration 3 RMS(Cart)= 0.00000829 RMS(Int)= 0.00137881 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00137881 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86091 0.00053 0.00000 -0.00175 -0.00173 2.85918 R2 2.52547 0.00888 0.00003 -0.00095 -0.00085 2.52462 R3 2.03700 0.00134 0.00000 0.00362 0.00362 2.04062 R4 2.88021 0.00105 0.00000 0.00361 0.00358 2.88379 R5 2.09428 0.00023 0.00000 0.00036 0.00036 2.09464 R6 2.73545 -0.00060 0.00000 -0.00588 -0.00588 2.72957 R7 2.81207 0.00110 0.00000 -0.00129 -0.00124 2.81084 R8 2.85123 0.00006 0.00000 -0.00219 -0.00221 2.84901 R9 2.08412 0.00027 0.00000 -0.00212 -0.00212 2.08200 R10 3.59123 -0.00290 0.00000 -0.00701 -0.00701 3.58422 R11 2.04385 0.00130 0.00000 0.00272 0.00272 2.04657 R12 2.80606 -0.00047 0.00000 -0.00366 -0.00373 2.80233 R13 2.51222 0.00532 0.00000 0.00486 0.00487 2.51708 R14 2.53406 -0.00602 -0.00001 -0.00567 -0.00567 2.52839 R15 2.02927 0.00231 0.00000 0.00868 0.00868 2.03795 R16 2.04733 -0.00110 0.00000 0.00043 0.00043 2.04777 R17 2.04162 0.00050 0.00000 0.00126 0.00126 2.04288 R18 2.04445 0.00028 0.00000 0.00088 0.00088 2.04533 R19 3.18800 0.00322 0.00000 0.00684 0.00683 3.19483 R20 2.74632 0.00035 0.00000 0.00283 0.00283 2.74915 A1 2.01429 -0.00092 0.00000 -0.00241 -0.00246 2.01183 A2 2.06948 0.00052 0.00000 0.00293 0.00254 2.07202 A3 2.19916 0.00040 0.00000 0.00040 0.00001 2.19918 A4 1.89590 0.00020 0.00000 0.00022 0.00028 1.89618 A5 2.00253 -0.00062 0.00000 -0.00320 -0.00322 1.99931 A6 1.88087 0.00014 0.00000 -0.00010 -0.00016 1.88071 A7 1.99982 0.00052 0.00000 0.00251 0.00247 2.00229 A8 1.88095 -0.00091 0.00000 -0.00040 -0.00038 1.88056 A9 1.79416 0.00063 0.00000 0.00099 0.00104 1.79520 A10 1.93691 0.00003 0.00000 0.00034 0.00046 1.93737 A11 2.02123 -0.00090 0.00001 -0.01526 -0.01530 2.00593 A12 1.79776 0.00071 -0.00001 0.01181 0.01182 1.80958 A13 1.95759 0.00065 -0.00001 0.01021 0.01017 1.96776 A14 1.82285 -0.00078 0.00000 -0.00922 -0.00928 1.81357 A15 1.90958 0.00030 0.00000 0.00270 0.00280 1.91239 A16 2.02220 -0.00103 0.00000 0.00222 0.00207 2.02427 A17 2.18796 0.00048 0.00000 -0.00151 -0.00201 2.18594 A18 2.07298 0.00055 0.00000 -0.00021 -0.00072 2.07226 A19 1.94965 0.00060 0.00000 0.00314 0.00309 1.95274 A20 2.13323 0.00036 0.00000 -0.00006 -0.00008 2.13315 A21 2.20027 -0.00095 0.00000 -0.00296 -0.00298 2.19729 A22 1.96894 0.00117 0.00000 -0.00257 -0.00264 1.96630 A23 2.13369 0.00007 0.00000 0.00615 0.00607 2.13976 A24 2.18045 -0.00124 0.00000 -0.00388 -0.00395 2.17650 A25 2.15968 -0.00044 0.00000 0.00718 -0.00082 2.15886 A26 2.13111 0.00193 0.00000 0.00832 0.00030 2.13142 A27 1.99233 -0.00148 0.00000 -0.01291 -0.02111 1.97121 A28 2.15660 0.00014 0.00000 0.00182 0.00142 2.15802 A29 2.15337 0.00011 0.00000 0.00173 0.00132 2.15469 A30 1.97317 -0.00025 0.00000 -0.00307 -0.00348 1.96969 A31 2.04029 -0.00011 0.00000 -0.00082 -0.00103 2.03925 A32 1.68891 0.00087 0.00000 -0.00011 -0.00033 1.68858 A33 1.83877 0.00163 -0.00001 0.01439 0.01433 1.85311 A34 2.03350 -0.00305 0.00002 -0.04462 -0.04449 1.98900 D1 -0.92303 0.00061 0.00000 -0.00183 -0.00187 -0.92490 D2 3.09666 0.00023 0.00000 -0.00284 -0.00286 3.09379 D3 1.11028 -0.00029 0.00000 -0.00223 -0.00226 1.10802 D4 2.24124 0.00033 0.00001 -0.04277 -0.04279 2.19845 D5 -0.02225 -0.00004 0.00001 -0.04379 -0.04378 -0.06603 D6 -2.00863 -0.00056 0.00001 -0.04318 -0.04318 -2.05181 D7 0.01572 -0.00007 0.00000 0.00818 0.00820 0.02391 D8 -3.11441 -0.00031 0.00001 -0.04459 -0.04449 3.12429 D9 3.13268 0.00023 -0.00001 0.05266 0.05259 -3.09791 D10 0.00256 -0.00002 0.00000 -0.00010 -0.00009 0.00247 D11 0.91631 0.00040 0.00000 -0.00716 -0.00711 0.90920 D12 -2.21641 0.00018 0.00002 -0.02157 -0.02154 -2.23796 D13 -3.10189 0.00015 0.00000 -0.00930 -0.00926 -3.11115 D14 0.04857 -0.00008 0.00002 -0.02371 -0.02369 0.02489 D15 -1.11695 0.00062 0.00001 -0.00695 -0.00687 -1.12382 D16 2.03351 0.00040 0.00002 -0.02136 -0.02130 2.01221 D17 -0.94653 -0.00122 0.00000 -0.02693 -0.02696 -0.97349 D18 1.09652 -0.00139 0.00000 -0.02693 -0.02691 1.06960 D19 -3.06814 -0.00089 0.00000 -0.02373 -0.02372 -3.09186 D20 0.87965 -0.00041 0.00000 -0.00222 -0.00219 0.87746 D21 -2.27261 -0.00018 -0.00001 0.04687 0.04686 -2.22575 D22 3.13738 -0.00025 0.00000 -0.00097 -0.00091 3.13646 D23 -0.01489 -0.00002 -0.00001 0.04811 0.04815 0.03326 D24 -1.06228 0.00012 0.00000 0.00225 0.00229 -1.05998 D25 2.06864 0.00035 -0.00001 0.05133 0.05135 2.12000 D26 -0.82237 -0.00059 0.00000 -0.00725 -0.00732 -0.82969 D27 2.33401 -0.00032 -0.00002 0.01413 0.01413 2.34814 D28 -3.11347 0.00007 0.00000 0.00473 0.00468 -3.10879 D29 0.04291 0.00033 -0.00002 0.02612 0.02613 0.06904 D30 1.10343 -0.00015 -0.00001 0.00182 0.00176 1.10519 D31 -2.02337 0.00011 -0.00002 0.02321 0.02321 -2.00016 D32 1.01607 0.00032 0.00001 -0.02507 -0.02500 0.99107 D33 3.10899 -0.00215 0.00003 -0.06897 -0.06898 3.04001 D34 -1.00907 0.00030 0.00001 -0.02664 -0.02661 -1.03568 D35 1.08385 -0.00217 0.00003 -0.07054 -0.07058 1.01326 D36 -3.10781 -0.00018 0.00001 -0.03484 -0.03475 3.14063 D37 -1.01489 -0.00265 0.00003 -0.07874 -0.07873 -1.09361 D38 -0.06769 0.00018 0.00000 0.01181 0.01180 -0.05589 D39 3.05865 -0.00008 0.00002 -0.01015 -0.01008 3.04857 D40 3.06463 0.00042 -0.00002 0.02691 0.02689 3.09151 D41 -0.09223 0.00016 0.00000 0.00495 0.00501 -0.08722 D42 -0.01647 0.00019 0.00003 0.04542 0.04543 0.02896 D43 3.13617 0.00018 -0.00005 -0.01135 -0.01139 3.12478 D44 3.13531 -0.00007 0.00005 0.02882 0.02887 -3.11901 D45 0.00477 -0.00009 -0.00002 -0.02795 -0.02796 -0.02318 D46 -0.04190 0.00096 0.00002 0.17847 0.17773 0.13583 D47 3.11302 -0.00046 0.00002 -0.07450 -0.07376 3.03925 D48 3.11633 0.00124 0.00000 0.20249 0.20178 -2.96508 D49 -0.01195 -0.00019 0.00000 -0.05048 -0.04971 -0.06166 D50 -0.05078 0.00050 -0.00001 0.03341 0.03342 -0.01736 D51 -1.98681 -0.00093 -0.00001 0.03093 0.03085 -1.95596 Item Value Threshold Converged? Maximum Force 0.008878 0.000450 NO RMS Force 0.001493 0.000300 NO Maximum Displacement 0.207088 0.001800 NO RMS Displacement 0.036972 0.001200 NO Predicted change in Energy=-8.121230D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.917394 0.345485 1.367528 2 6 0 -0.455868 0.232607 0.992816 3 6 0 -1.439595 2.674488 1.074526 4 6 0 -2.397989 1.590891 1.420571 5 1 0 -2.478040 -0.559504 1.548470 6 1 0 -3.421136 1.856449 1.656218 7 6 0 -0.225012 0.997967 -0.307074 8 6 0 -0.744989 2.384703 -0.231806 9 1 0 -1.855285 3.693839 1.118964 10 1 0 -0.057417 -0.801721 0.998808 11 6 0 -0.588792 3.309653 -1.185859 12 1 0 -0.832604 4.351903 -1.054322 13 1 0 -0.008488 3.121361 -2.081433 14 6 0 0.382247 0.447537 -1.357047 15 1 0 0.729907 -0.575836 -1.379316 16 1 0 0.542884 0.966550 -2.293150 17 8 0 0.315611 0.880250 2.028066 18 16 0 -0.067503 2.490781 2.371075 19 8 0 0.971997 3.437717 1.998037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513013 0.000000 3 C 2.395495 2.633852 0.000000 4 C 1.335972 2.408266 1.487430 0.000000 5 H 1.079848 2.241734 3.429533 2.155683 0.000000 6 H 2.151185 3.445255 2.221274 1.082996 2.595741 7 C 2.468640 1.526036 2.488927 2.838688 3.308307 8 C 2.844435 2.492951 1.507633 2.468379 3.852428 9 H 3.358141 3.735559 1.101748 2.192688 4.320095 10 H 2.216202 1.108438 3.741681 3.373538 2.494035 11 C 4.131738 3.772599 2.497328 3.608437 5.100607 12 H 4.805571 4.615333 2.777437 4.024763 5.796888 13 H 4.821280 4.242176 3.493972 4.507337 5.729193 14 C 3.566802 2.504094 3.767091 4.092938 4.199691 15 H 3.924562 2.772481 4.614400 4.724173 4.343169 16 H 4.454128 3.511944 4.264800 4.778102 5.119850 17 O 2.389266 1.444426 2.685010 2.870138 3.179213 18 S 3.005244 2.673906 1.896687 2.672906 3.973866 19 O 4.278787 3.649931 2.692799 3.886006 5.299306 6 7 8 9 10 6 H 0.000000 7 C 3.847950 0.000000 8 C 3.317446 1.482929 0.000000 9 H 2.473162 3.458193 2.184302 0.000000 10 H 4.337357 2.229864 3.484317 4.843225 0.000000 11 C 4.267480 2.499698 1.337964 2.657784 4.685993 12 H 4.502757 3.489475 2.134030 2.490402 5.601437 13 H 5.216916 2.775614 2.122786 3.739109 4.988071 14 C 5.052774 1.331983 2.507876 4.655713 2.702592 15 H 5.688730 2.130359 3.500985 5.581644 2.515229 16 H 5.665941 2.129588 2.814057 4.983156 3.784723 17 O 3.880015 2.399794 2.914666 3.668179 2.006876 18 S 3.487155 3.070144 2.691697 2.492247 3.567042 19 O 4.681546 3.563530 3.004843 2.971850 4.475599 11 12 13 14 15 11 C 0.000000 12 H 1.078439 0.000000 13 H 1.083632 1.802320 0.000000 14 C 3.027199 4.100193 2.797632 0.000000 15 H 4.107727 5.179737 3.835032 1.081044 0.000000 16 H 2.827882 3.858403 2.234289 1.082343 1.802506 17 O 4.129075 4.782457 4.692079 3.413309 3.728550 18 S 3.687015 3.972720 4.497326 4.275046 4.909729 19 O 3.548191 3.661860 4.207553 4.532722 5.251069 16 17 18 19 16 H 0.000000 17 O 4.328049 0.000000 18 S 4.944780 1.690633 0.000000 19 O 4.970421 2.640526 1.454788 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 -0.249592 -1.902033 0.842351 2 6 0 -0.566852 -1.362482 -0.535125 3 6 0 0.475430 0.358212 1.164886 4 6 0 0.293328 -1.022093 1.688379 5 1 0 -0.488343 -2.931569 1.063993 6 1 0 0.568754 -1.230122 2.714900 7 6 0 -1.418199 -0.105234 -0.382416 8 6 0 -0.798223 0.872974 0.543768 9 1 0 0.919664 1.070637 1.878298 10 1 0 -0.972337 -2.113891 -1.241949 11 6 0 -1.272700 2.100611 0.784447 12 1 0 -0.731610 2.853880 1.334753 13 1 0 -2.136571 2.496757 0.263818 14 6 0 -2.571562 0.054349 -1.029306 15 1 0 -3.000592 -0.693014 -1.682023 16 1 0 -3.198287 0.930512 -0.924325 17 8 0 0.679581 -0.977577 -1.155301 18 16 0 1.642319 0.127401 -0.312449 19 8 0 1.746973 1.429147 -0.953473 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3757369 1.1131953 0.9522870 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.6376718156 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\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\exo\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999851 -0.016303 -0.002757 -0.004904 Ang= -1.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.304974136501E-01 A.U. after 15 cycles NFock= 14 Conv=0.36D-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 0.001984379 -0.008983177 -0.001946786 2 6 0.001956023 -0.001024997 0.000063620 3 6 0.004641659 0.001572119 0.003051549 4 6 -0.005220409 0.006555721 -0.002144298 5 1 0.000161253 -0.000240662 0.001332925 6 1 -0.000265380 0.000331192 0.001493606 7 6 -0.001855107 -0.000424144 0.000703114 8 6 -0.000912395 0.002597679 -0.001853273 9 1 -0.001301074 0.000606876 0.000292429 10 1 0.000089339 -0.000225455 -0.000645268 11 6 0.013964244 -0.000266240 0.006891023 12 1 -0.006119216 -0.000632808 -0.002555670 13 1 -0.004550164 0.000065785 -0.001949410 14 6 -0.002765478 -0.001935717 -0.002907412 15 1 0.001519215 0.000471337 0.000731962 16 1 0.000972757 0.000458079 0.000491826 17 8 0.000587454 -0.002183297 0.000959906 18 16 -0.003941725 0.004745968 -0.001261016 19 8 0.001054626 -0.001488258 -0.000748826 ------------------------------------------------------------------- Cartesian Forces: Max 0.013964244 RMS 0.003268171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008797390 RMS 0.001555431 Search for a local minimum. Step number 14 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 9 12 11 14 13 DE= 5.79D-04 DEPred=-8.12D-04 R=-7.13D-01 Trust test=-7.13D-01 RLast= 3.63D-01 DXMaxT set to 3.25D-01 ITU= -1 0 -1 0 -1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.64116. Iteration 1 RMS(Cart)= 0.02372450 RMS(Int)= 0.00109451 Iteration 2 RMS(Cart)= 0.00107113 RMS(Int)= 0.00031428 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00031428 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85918 0.00094 0.00111 0.00000 0.00110 2.86028 R2 2.52462 0.00880 0.00054 0.00000 0.00053 2.52515 R3 2.04062 0.00034 -0.00232 0.00000 -0.00232 2.03830 R4 2.88379 0.00060 -0.00230 0.00000 -0.00229 2.88150 R5 2.09464 0.00024 -0.00023 0.00000 -0.00023 2.09441 R6 2.72957 0.00086 0.00377 0.00000 0.00377 2.73334 R7 2.81084 0.00212 0.00079 0.00000 0.00078 2.81162 R8 2.84901 0.00085 0.00142 0.00000 0.00143 2.85044 R9 2.08200 0.00106 0.00136 0.00000 0.00136 2.08336 R10 3.58422 -0.00266 0.00450 0.00000 0.00450 3.58872 R11 2.04657 0.00066 -0.00174 0.00000 -0.00174 2.04482 R12 2.80233 0.00198 0.00239 0.00000 0.00240 2.80473 R13 2.51708 0.00162 -0.00312 0.00000 -0.00312 2.51396 R14 2.52839 -0.00189 0.00364 0.00000 0.00364 2.53202 R15 2.03795 0.00046 -0.00557 0.00000 -0.00557 2.03239 R16 2.04777 -0.00084 -0.00028 0.00000 -0.00028 2.04749 R17 2.04288 0.00003 -0.00081 0.00000 -0.00081 2.04207 R18 2.04533 -0.00006 -0.00056 0.00000 -0.00056 2.04477 R19 3.19483 0.00331 -0.00438 0.00000 -0.00438 3.19045 R20 2.74915 -0.00002 -0.00181 0.00000 -0.00181 2.74734 A1 2.01183 -0.00072 0.00158 0.00000 0.00159 2.01342 A2 2.07202 0.00035 -0.00163 0.00000 -0.00154 2.07048 A3 2.19918 0.00038 -0.00001 0.00000 0.00008 2.19926 A4 1.89618 0.00003 -0.00018 0.00000 -0.00020 1.89598 A5 1.99931 -0.00043 0.00207 0.00000 0.00207 2.00138 A6 1.88071 0.00004 0.00010 0.00000 0.00012 1.88083 A7 2.00229 0.00025 -0.00158 0.00000 -0.00157 2.00071 A8 1.88056 -0.00057 0.00025 0.00000 0.00024 1.88081 A9 1.79520 0.00068 -0.00066 0.00000 -0.00067 1.79453 A10 1.93737 -0.00027 -0.00029 0.00000 -0.00032 1.93704 A11 2.00593 -0.00051 0.00981 0.00000 0.00982 2.01575 A12 1.80958 0.00057 -0.00758 0.00000 -0.00758 1.80200 A13 1.96776 0.00051 -0.00652 0.00000 -0.00651 1.96125 A14 1.81357 -0.00052 0.00595 0.00000 0.00597 1.81954 A15 1.91239 0.00024 -0.00180 0.00000 -0.00182 1.91057 A16 2.02427 -0.00086 -0.00133 0.00000 -0.00130 2.02297 A17 2.18594 0.00050 0.00129 0.00000 0.00141 2.18735 A18 2.07226 0.00039 0.00046 0.00000 0.00058 2.07284 A19 1.95274 0.00066 -0.00198 0.00000 -0.00197 1.95077 A20 2.13315 -0.00030 0.00005 0.00000 0.00006 2.13320 A21 2.19729 -0.00036 0.00191 0.00000 0.00192 2.19920 A22 1.96630 0.00067 0.00169 0.00000 0.00171 1.96801 A23 2.13976 -0.00080 -0.00389 0.00000 -0.00388 2.13589 A24 2.17650 0.00015 0.00253 0.00000 0.00255 2.17905 A25 2.15886 0.00021 0.00053 0.00000 0.00238 2.16123 A26 2.13142 0.00245 -0.00020 0.00000 0.00165 2.13307 A27 1.97121 -0.00083 0.01354 0.00000 0.01539 1.98660 A28 2.15802 -0.00004 -0.00091 0.00000 -0.00081 2.15721 A29 2.15469 -0.00006 -0.00084 0.00000 -0.00075 2.15393 A30 1.96969 0.00019 0.00223 0.00000 0.00232 1.97201 A31 2.03925 -0.00027 0.00066 0.00000 0.00071 2.03996 A32 1.68858 0.00126 0.00021 0.00000 0.00026 1.68884 A33 1.85311 0.00039 -0.00919 0.00000 -0.00918 1.84393 A34 1.98900 -0.00182 0.02853 0.00000 0.02850 2.01751 D1 -0.92490 0.00021 0.00120 0.00000 0.00121 -0.92369 D2 3.09379 0.00019 0.00184 0.00000 0.00184 3.09564 D3 1.10802 -0.00043 0.00145 0.00000 0.00145 1.10947 D4 2.19845 0.00071 0.02743 0.00000 0.02744 2.22590 D5 -0.06603 0.00070 0.02807 0.00000 0.02808 -0.03796 D6 -2.05181 0.00007 0.02768 0.00000 0.02769 -2.02412 D7 0.02391 -0.00023 -0.00526 0.00000 -0.00526 0.01865 D8 3.12429 0.00052 0.02852 0.00000 0.02850 -3.13039 D9 -3.09791 -0.00078 -0.03372 0.00000 -0.03371 -3.13162 D10 0.00247 -0.00003 0.00006 0.00000 0.00006 0.00253 D11 0.90920 0.00091 0.00456 0.00000 0.00455 0.91375 D12 -2.23796 0.00046 0.01381 0.00000 0.01381 -2.22415 D13 -3.11115 0.00055 0.00594 0.00000 0.00593 -3.10522 D14 0.02489 0.00010 0.01519 0.00000 0.01519 0.04007 D15 -1.12382 0.00115 0.00440 0.00000 0.00438 -1.11943 D16 2.01221 0.00070 0.01365 0.00000 0.01364 2.02586 D17 -0.97349 -0.00088 0.01729 0.00000 0.01729 -0.95620 D18 1.06960 -0.00113 0.01726 0.00000 0.01725 1.08685 D19 -3.09186 -0.00076 0.01521 0.00000 0.01521 -3.07665 D20 0.87746 -0.00010 0.00141 0.00000 0.00140 0.87886 D21 -2.22575 -0.00081 -0.03005 0.00000 -0.03005 -2.25580 D22 3.13646 -0.00008 0.00058 0.00000 0.00057 3.13703 D23 0.03326 -0.00079 -0.03087 0.00000 -0.03088 0.00238 D24 -1.05998 0.00032 -0.00147 0.00000 -0.00148 -1.06146 D25 2.12000 -0.00038 -0.03292 0.00000 -0.03293 2.08706 D26 -0.82969 -0.00035 0.00469 0.00000 0.00471 -0.82498 D27 2.34814 -0.00079 -0.00906 0.00000 -0.00906 2.33908 D28 -3.10879 0.00015 -0.00300 0.00000 -0.00299 -3.11178 D29 0.06904 -0.00028 -0.01675 0.00000 -0.01676 0.05228 D30 1.10519 -0.00008 -0.00113 0.00000 -0.00112 1.10407 D31 -2.00016 -0.00052 -0.01488 0.00000 -0.01489 -2.01505 D32 0.99107 0.00016 0.01603 0.00000 0.01602 1.00708 D33 3.04001 -0.00120 0.04423 0.00000 0.04423 3.08424 D34 -1.03568 0.00045 0.01706 0.00000 0.01706 -1.01862 D35 1.01326 -0.00092 0.04526 0.00000 0.04527 1.05854 D36 3.14063 0.00002 0.02228 0.00000 0.02227 -3.12029 D37 -1.09361 -0.00135 0.05048 0.00000 0.05048 -1.04313 D38 -0.05589 -0.00021 -0.00756 0.00000 -0.00756 -0.06345 D39 3.04857 0.00022 0.00646 0.00000 0.00645 3.05502 D40 3.09151 0.00026 -0.01724 0.00000 -0.01724 3.07427 D41 -0.08722 0.00068 -0.00321 0.00000 -0.00322 -0.09044 D42 0.02896 -0.00123 -0.02913 0.00000 -0.02913 -0.00017 D43 3.12478 0.00125 0.00730 0.00000 0.00731 3.13208 D44 -3.11901 -0.00174 -0.01851 0.00000 -0.01851 -3.13752 D45 -0.02318 0.00074 0.01792 0.00000 0.01792 -0.00526 D46 0.13583 -0.00544 -0.11395 0.00000 -0.11389 0.02194 D47 3.03925 0.00432 0.04729 0.00000 0.04725 3.08650 D48 -2.96508 -0.00594 -0.12937 0.00000 -0.12932 -3.09440 D49 -0.06166 0.00382 0.03187 0.00000 0.03181 -0.02985 D50 -0.01736 0.00030 -0.02143 0.00000 -0.02143 -0.03879 D51 -1.95596 -0.00026 -0.01978 0.00000 -0.01976 -1.97572 Item Value Threshold Converged? Maximum Force 0.008797 0.000450 NO RMS Force 0.001555 0.000300 NO Maximum Displacement 0.134365 0.001800 NO RMS Displacement 0.023716 0.001200 NO Predicted change in Energy=-2.638934D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.918274 0.350700 1.356017 2 6 0 -0.455785 0.229041 0.985479 3 6 0 -1.425236 2.677512 1.074158 4 6 0 -2.393264 1.598538 1.409447 5 1 0 -2.476920 -0.549640 1.557818 6 1 0 -3.408410 1.871134 1.666456 7 6 0 -0.216338 0.995188 -0.310968 8 6 0 -0.723379 2.387694 -0.229158 9 1 0 -1.825448 3.703920 1.116023 10 1 0 -0.062257 -0.807051 0.989189 11 6 0 -0.565745 3.317107 -1.181337 12 1 0 -0.903706 4.333796 -1.087462 13 1 0 -0.017800 3.120667 -2.095180 14 6 0 0.375936 0.439197 -1.364472 15 1 0 0.727803 -0.582367 -1.382636 16 1 0 0.547756 0.961953 -2.296150 17 8 0 0.317886 0.869906 2.026082 18 16 0 -0.071450 2.471903 2.390002 19 8 0 0.947168 3.455921 2.061764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513597 0.000000 3 C 2.395117 2.634903 0.000000 4 C 1.336251 2.410207 1.487845 0.000000 5 H 1.078620 2.240291 3.428480 2.154920 0.000000 6 H 2.151417 3.446476 2.221270 1.082074 2.596079 7 C 2.467953 1.524825 2.492032 2.839518 3.314979 8 C 2.844274 2.491331 1.508387 2.469071 3.859549 9 H 3.363078 3.737352 1.102468 2.200260 4.325779 10 H 2.218051 1.108316 3.742607 3.375954 2.494032 11 C 4.131231 3.774034 2.497011 3.606310 5.109530 12 H 4.781735 4.620252 2.772701 3.991863 5.772387 13 H 4.816147 4.247798 3.495993 4.499124 5.732610 14 C 3.559816 2.501638 3.768447 4.087440 4.201947 15 H 3.920786 2.768976 4.615000 4.721560 4.349436 16 H 4.448961 3.509037 4.265538 4.773498 5.127050 17 O 2.391438 1.446420 2.685530 2.874278 3.169435 18 S 2.996562 2.674103 1.899067 2.667410 3.950764 19 O 4.283834 3.679596 2.685067 3.877354 5.293662 6 7 8 9 10 6 H 0.000000 7 C 3.855750 0.000000 8 C 3.327098 1.484202 0.000000 9 H 2.483515 3.458723 2.180945 0.000000 10 H 4.339136 2.227603 3.482506 4.844975 0.000000 11 C 4.275688 2.504183 1.339889 2.648460 4.687575 12 H 4.463441 3.495957 2.134600 2.470161 5.607925 13 H 5.216078 2.782174 2.125354 3.730898 4.994224 14 C 5.055516 1.330333 2.508798 4.653747 2.699049 15 H 5.694285 2.128040 3.501100 5.579842 2.510027 16 H 5.672751 2.127414 2.814423 4.979297 3.780865 17 O 3.875186 2.400603 2.911017 3.667931 2.007945 18 S 3.466950 3.081707 2.700389 2.493471 3.565655 19 O 4.651761 3.610930 3.029878 2.939954 4.510243 11 12 13 14 15 11 C 0.000000 12 H 1.075494 0.000000 13 H 1.083485 1.808869 0.000000 14 C 3.033589 4.108786 2.806999 0.000000 15 H 4.113354 5.188218 3.843969 1.080617 0.000000 16 H 2.833626 3.864841 2.240600 1.082044 1.803288 17 O 4.130028 4.815078 4.707803 3.418295 3.727800 18 S 3.703128 4.031383 4.532177 4.292798 4.919366 19 O 3.581324 3.756864 4.280624 4.600655 5.312230 16 17 18 19 16 H 0.000000 17 O 4.329319 0.000000 18 S 4.962195 1.688316 0.000000 19 O 5.036946 2.661718 1.453828 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 -0.264132 -1.873880 0.881802 2 6 0 -0.579989 -1.367859 -0.509296 3 6 0 0.471466 0.389847 1.148299 4 6 0 0.280139 -0.975469 1.707753 5 1 0 -0.482464 -2.903123 1.119310 6 1 0 0.577448 -1.165411 2.730697 7 6 0 -1.427095 -0.105808 -0.387934 8 6 0 -0.798455 0.894901 0.509979 9 1 0 0.916800 1.126704 1.836888 10 1 0 -0.988287 -2.133759 -1.198537 11 6 0 -1.269013 2.130328 0.728148 12 1 0 -0.777455 2.857098 1.350131 13 1 0 -2.153905 2.507764 0.229703 14 6 0 -2.586171 0.034587 -1.025600 15 1 0 -3.010323 -0.722978 -1.668968 16 1 0 -3.206519 0.917622 -0.946622 17 8 0 0.669195 -1.001875 -1.139950 18 16 0 1.646874 0.099823 -0.314833 19 8 0 1.807584 1.396754 -0.951823 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3837157 1.1036505 0.9446429 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.3508175805 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\exo\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.005772 -0.000936 -0.001539 Ang= -0.69 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 0.010532 0.001818 0.003365 Ang= 1.28 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) = -0.313408520716E-01 A.U. after 11 cycles NFock= 10 Conv=0.69D-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 0.002958357 -0.008537699 -0.000547278 2 6 0.001890833 -0.000692437 0.000355681 3 6 0.004550272 0.000718809 0.001945897 4 6 -0.003938399 0.007223134 -0.000711711 5 1 -0.000457827 -0.000784836 0.000467650 6 1 -0.000912712 0.000290336 0.000563458 7 6 -0.002364179 0.002268676 0.002699553 8 6 0.000255658 0.004025168 -0.002701248 9 1 -0.001679624 -0.000094755 0.000763918 10 1 -0.000064946 -0.000277219 -0.000414247 11 6 0.004614328 -0.006136716 0.004018159 12 1 -0.001768205 0.001161402 -0.000730832 13 1 -0.002009301 0.001141806 -0.000163623 14 6 0.000382410 -0.001496863 -0.003540431 15 1 0.000647056 -0.000123334 0.000129534 16 1 0.000453421 0.000164314 0.000001140 17 8 0.000371540 -0.002474912 0.000084410 18 16 -0.004996610 0.005792688 -0.001173734 19 8 0.002067928 -0.002167562 -0.001046295 ------------------------------------------------------------------- Cartesian Forces: Max 0.008537699 RMS 0.002662855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008847760 RMS 0.001363863 Search for a local minimum. Step number 15 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 9 12 11 14 13 15 ITU= 0 -1 0 -1 0 -1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00245 0.00401 0.00436 0.00446 Eigenvalues --- 0.00693 0.01000 0.01215 0.01708 0.03798 Eigenvalues --- 0.04332 0.04374 0.04762 0.04839 0.07149 Eigenvalues --- 0.07942 0.08064 0.09148 0.11223 0.11961 Eigenvalues --- 0.13234 0.14443 0.14534 0.16001 0.16005 Eigenvalues --- 0.16069 0.16206 0.18306 0.20607 0.24835 Eigenvalues --- 0.24950 0.26382 0.27617 0.28253 0.28425 Eigenvalues --- 0.29712 0.30022 0.31326 0.31453 0.31562 Eigenvalues --- 0.31603 0.35105 0.36983 0.37096 0.37230 Eigenvalues --- 0.45143 0.56276 0.61450 0.67903 0.75158 Eigenvalues --- 0.85650 RFO step: Lambda=-2.35871515D-03 EMin= 2.30079389D-03 Quartic linear search produced a step of 0.00080. Iteration 1 RMS(Cart)= 0.05237540 RMS(Int)= 0.00278053 Iteration 2 RMS(Cart)= 0.00262950 RMS(Int)= 0.00039300 Iteration 3 RMS(Cart)= 0.00000542 RMS(Int)= 0.00039297 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039297 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86028 0.00068 0.00000 -0.00213 -0.00209 2.85819 R2 2.52515 0.00885 0.00000 0.01748 0.01750 2.54265 R3 2.03830 0.00098 0.00000 0.00693 0.00693 2.04522 R4 2.88150 0.00088 0.00000 0.00863 0.00863 2.89013 R5 2.09441 0.00023 0.00000 0.00243 0.00243 2.09684 R6 2.73334 -0.00008 0.00000 -0.00230 -0.00216 2.73118 R7 2.81162 0.00146 0.00000 0.00841 0.00840 2.82002 R8 2.85044 0.00033 0.00000 -0.01072 -0.01087 2.83957 R9 2.08336 0.00055 0.00000 0.00177 0.00177 2.08513 R10 3.58872 -0.00284 0.00000 -0.02897 -0.02902 3.55970 R11 2.04482 0.00106 0.00000 0.00619 0.00619 2.05101 R12 2.80473 0.00038 0.00000 -0.02064 -0.02084 2.78389 R13 2.51396 0.00397 0.00000 0.02748 0.02749 2.54145 R14 2.53202 -0.00478 0.00000 -0.01695 -0.01696 2.51507 R15 2.03239 0.00159 0.00000 0.00775 0.00775 2.04014 R16 2.04749 -0.00109 0.00000 -0.00242 -0.00242 2.04507 R17 2.04207 0.00033 0.00000 0.00167 0.00167 2.04374 R18 2.04477 0.00015 0.00000 0.00025 0.00025 2.04502 R19 3.19045 0.00324 0.00000 0.00912 0.00931 3.19977 R20 2.74734 0.00022 0.00000 0.00830 0.00830 2.75564 A1 2.01342 -0.00084 0.00000 -0.00792 -0.00810 2.00532 A2 2.07048 0.00045 0.00000 0.00523 0.00521 2.07569 A3 2.19926 0.00039 0.00000 0.00285 0.00283 2.20209 A4 1.89598 0.00014 0.00000 -0.00467 -0.00441 1.89157 A5 2.00138 -0.00056 0.00000 -0.01003 -0.01002 1.99136 A6 1.88083 0.00010 0.00000 0.00171 0.00136 1.88219 A7 2.00071 0.00042 0.00000 0.00762 0.00742 2.00813 A8 1.88081 -0.00079 0.00000 -0.00168 -0.00174 1.87906 A9 1.79453 0.00065 0.00000 0.00799 0.00825 1.80277 A10 1.93704 -0.00008 0.00000 -0.00381 -0.00346 1.93358 A11 2.01575 -0.00076 0.00000 -0.03302 -0.03306 1.98269 A12 1.80200 0.00066 0.00000 0.03197 0.03177 1.83377 A13 1.96125 0.00061 0.00000 0.02332 0.02319 1.98443 A14 1.81954 -0.00070 0.00000 -0.02360 -0.02378 1.79576 A15 1.91057 0.00028 0.00000 0.00669 0.00734 1.91790 A16 2.02297 -0.00097 0.00000 0.00071 0.00047 2.02344 A17 2.18735 0.00049 0.00000 -0.00047 -0.00049 2.18686 A18 2.07284 0.00049 0.00000 -0.00041 -0.00044 2.07240 A19 1.95077 0.00061 0.00000 0.00879 0.00868 1.95945 A20 2.13320 0.00012 0.00000 0.00414 0.00418 2.13738 A21 2.19920 -0.00074 0.00000 -0.01290 -0.01287 2.18633 A22 1.96801 0.00100 0.00000 0.00032 0.00010 1.96811 A23 2.13589 -0.00023 0.00000 0.00693 0.00704 2.14292 A24 2.17905 -0.00077 0.00000 -0.00717 -0.00706 2.17198 A25 2.16123 -0.00058 0.00000 -0.02751 -0.02945 2.13178 A26 2.13307 0.00188 0.00000 0.03392 0.03197 2.16504 A27 1.98660 -0.00115 0.00000 0.00089 -0.00106 1.98554 A28 2.15721 0.00006 0.00000 0.00021 0.00006 2.15727 A29 2.15393 0.00004 0.00000 0.00107 0.00092 2.15485 A30 1.97201 -0.00009 0.00000 -0.00104 -0.00119 1.97083 A31 2.03996 -0.00017 0.00000 -0.00304 -0.00397 2.03600 A32 1.68884 0.00102 0.00000 0.00478 0.00386 1.69270 A33 1.84393 0.00119 0.00000 0.03949 0.03970 1.88363 A34 2.01751 -0.00262 -0.00001 -0.09421 -0.09363 1.92388 D1 -0.92369 0.00047 0.00000 -0.00096 -0.00108 -0.92477 D2 3.09564 0.00022 0.00000 0.00091 0.00075 3.09638 D3 1.10947 -0.00034 0.00000 -0.00448 -0.00472 1.10475 D4 2.22590 0.00047 -0.00001 -0.02239 -0.02236 2.20353 D5 -0.03796 0.00022 -0.00001 -0.02053 -0.02054 -0.05850 D6 -2.02412 -0.00033 -0.00001 -0.02592 -0.02600 -2.05013 D7 0.01865 -0.00013 0.00000 0.00850 0.00861 0.02727 D8 -3.13039 -0.00002 -0.00001 -0.01796 -0.01773 3.13506 D9 -3.13162 -0.00013 0.00002 0.03176 0.03170 -3.09992 D10 0.00253 -0.00002 0.00000 0.00530 0.00535 0.00788 D11 0.91375 0.00058 0.00000 -0.00081 -0.00068 0.91307 D12 -2.22415 0.00027 -0.00001 -0.01167 -0.01173 -2.23588 D13 -3.10522 0.00029 0.00000 -0.01241 -0.01223 -3.11744 D14 0.04007 -0.00002 -0.00001 -0.02328 -0.02328 0.01679 D15 -1.11943 0.00081 0.00000 0.00054 0.00096 -1.11847 D16 2.02586 0.00050 -0.00001 -0.01032 -0.01009 2.01576 D17 -0.95620 -0.00110 -0.00001 -0.05867 -0.05850 -1.01470 D18 1.08685 -0.00130 -0.00001 -0.06414 -0.06388 1.02298 D19 -3.07665 -0.00084 -0.00001 -0.05207 -0.05188 -3.12853 D20 0.87886 -0.00031 0.00000 0.00060 0.00060 0.87947 D21 -2.25580 -0.00041 0.00001 0.02523 0.02513 -2.23067 D22 3.13703 -0.00019 0.00000 0.00086 0.00124 3.13827 D23 0.00238 -0.00030 0.00001 0.02548 0.02576 0.02814 D24 -1.06146 0.00019 0.00000 0.01305 0.01333 -1.04814 D25 2.08706 0.00009 0.00001 0.03767 0.03785 2.12491 D26 -0.82498 -0.00050 0.00000 -0.01104 -0.01117 -0.83615 D27 2.33908 -0.00049 0.00000 -0.01483 -0.01485 2.32423 D28 -3.11178 0.00010 0.00000 0.01785 0.01775 -3.09403 D29 0.05228 0.00011 0.00001 0.01405 0.01407 0.06635 D30 1.10407 -0.00013 0.00000 0.01220 0.01185 1.11592 D31 -2.01505 -0.00011 0.00001 0.00840 0.00816 -2.00689 D32 1.00708 0.00027 -0.00001 -0.05428 -0.05441 0.95267 D33 3.08424 -0.00182 -0.00002 -0.14255 -0.14295 2.94129 D34 -1.01862 0.00036 -0.00001 -0.05369 -0.05356 -1.07219 D35 1.05854 -0.00173 -0.00002 -0.14196 -0.14210 0.91643 D36 -3.12029 -0.00010 -0.00001 -0.07123 -0.07102 3.09187 D37 -1.04313 -0.00219 -0.00002 -0.15950 -0.15956 -1.20270 D38 -0.06345 0.00004 0.00000 0.01194 0.01201 -0.05144 D39 3.05502 0.00003 0.00000 0.01607 0.01598 3.07100 D40 3.07427 0.00036 0.00001 0.02335 0.02348 3.09775 D41 -0.09044 0.00035 0.00000 0.02747 0.02745 -0.06299 D42 -0.00017 -0.00032 0.00001 -0.01737 -0.01732 -0.01749 D43 3.13208 0.00057 0.00000 0.01723 0.01725 -3.13385 D44 -3.13752 -0.00067 0.00001 -0.02989 -0.02991 3.11576 D45 -0.00526 0.00021 -0.00001 0.00471 0.00467 -0.00059 D46 0.02194 -0.00134 0.00005 -0.00791 -0.00790 0.01404 D47 3.08650 0.00126 -0.00002 0.11536 0.11523 -3.08145 D48 -3.09440 -0.00135 0.00006 -0.01231 -0.01215 -3.10655 D49 -0.02985 0.00126 -0.00001 0.11096 0.11099 0.08114 D50 -0.03879 0.00043 0.00001 0.07017 0.07026 0.03147 D51 -1.97572 -0.00069 0.00001 0.05130 0.05136 -1.92436 Item Value Threshold Converged? Maximum Force 0.008848 0.000450 NO RMS Force 0.001364 0.000300 NO Maximum Displacement 0.233576 0.001800 NO RMS Displacement 0.052364 0.001200 NO Predicted change in Energy=-1.379987D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.934553 0.347115 1.355370 2 6 0 -0.467564 0.230916 1.005986 3 6 0 -1.426949 2.684174 1.083149 4 6 0 -2.405989 1.606181 1.409244 5 1 0 -2.505773 -0.556587 1.523812 6 1 0 -3.430212 1.883103 1.637860 7 6 0 -0.216287 1.010311 -0.285696 8 6 0 -0.723263 2.391529 -0.211876 9 1 0 -1.854553 3.699987 1.135855 10 1 0 -0.082047 -0.809556 1.009599 11 6 0 -0.565295 3.303536 -1.168238 12 1 0 -0.925234 4.315775 -1.061716 13 1 0 -0.110066 3.101413 -2.129005 14 6 0 0.407987 0.467906 -1.346250 15 1 0 0.790260 -0.543644 -1.362880 16 1 0 0.600340 1.006299 -2.265078 17 8 0 0.290129 0.869655 2.058007 18 16 0 -0.053147 2.500232 2.358767 19 8 0 1.064751 3.336774 1.938161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512491 0.000000 3 C 2.406992 2.635309 0.000000 4 C 1.345511 2.410697 1.492289 0.000000 5 H 1.082286 2.245574 3.443919 2.168097 0.000000 6 H 2.162419 3.450547 2.227663 1.085350 2.611452 7 C 2.466853 1.529392 2.478156 2.832433 3.312286 8 C 2.846597 2.493356 1.502633 2.465030 3.857635 9 H 3.361002 3.738323 1.103403 2.182395 4.323542 10 H 2.211158 1.109602 3.744372 3.375826 2.490553 11 C 4.121151 3.765342 2.488936 3.593408 5.090495 12 H 4.755134 4.601188 2.741220 3.954767 5.737855 13 H 4.801643 4.265645 3.496599 4.475063 5.697671 14 C 3.577825 2.521065 3.765742 4.099619 4.216259 15 H 3.950561 2.791700 4.617129 4.745779 4.381437 16 H 4.468540 3.527251 4.258614 4.785240 5.142591 17 O 2.390806 1.445279 2.681638 2.869218 3.183802 18 S 3.030249 2.674239 1.883711 2.690127 4.007077 19 O 4.274755 3.586543 2.713946 3.914172 5.298923 6 7 8 9 10 6 H 0.000000 7 C 3.845926 0.000000 8 C 3.317770 1.473172 0.000000 9 H 2.456782 3.455296 2.192773 0.000000 10 H 4.342273 2.237795 3.485700 4.847029 0.000000 11 C 4.254359 2.481848 1.330916 2.669869 4.679106 12 H 4.413675 3.468559 2.113230 2.464173 5.591988 13 H 5.166907 2.789584 2.134322 3.749778 5.014708 14 C 5.063543 1.344877 2.503369 4.661145 2.724347 15 H 5.718909 2.142017 3.497256 5.589911 2.541709 16 H 5.678650 2.141226 2.808278 4.984857 3.806112 17 O 3.878729 2.401913 2.914692 3.668896 2.014305 18 S 3.507866 3.039682 2.658773 2.485958 3.574324 19 O 4.733713 3.463961 2.951803 3.049255 4.401071 11 12 13 14 15 11 C 0.000000 12 H 1.079597 0.000000 13 H 1.082202 1.810602 0.000000 14 C 3.003292 4.082221 2.795790 0.000000 15 H 4.083651 5.162128 3.831967 1.081500 0.000000 16 H 2.799833 3.837720 2.216461 1.082179 1.803428 17 O 4.130881 4.804740 4.761509 3.429906 3.734971 18 S 3.653403 3.969438 4.528218 4.250899 4.881308 19 O 3.508257 3.730650 4.239980 4.410113 5.101946 16 17 18 19 16 H 0.000000 17 O 4.336354 0.000000 18 S 4.902940 1.693245 0.000000 19 O 4.828459 2.588644 1.458220 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 -0.193886 -1.942333 0.796215 2 6 0 -0.496269 -1.373116 -0.572064 3 6 0 0.464029 0.340111 1.185075 4 6 0 0.313072 -1.060618 1.677109 5 1 0 -0.406415 -2.986137 0.987645 6 1 0 0.584357 -1.285221 2.703726 7 6 0 -1.383005 -0.139534 -0.395957 8 6 0 -0.812813 0.826056 0.559425 9 1 0 0.879500 1.030689 1.938721 10 1 0 -0.870909 -2.120974 -1.301153 11 6 0 -1.343448 2.015050 0.835210 12 1 0 -0.876623 2.707656 1.519243 13 1 0 -2.287979 2.363775 0.438457 14 6 0 -2.541474 0.017598 -1.060754 15 1 0 -2.923985 -0.699305 -1.774462 16 1 0 -3.177731 0.886423 -0.953832 17 8 0 0.751731 -0.936367 -1.155655 18 16 0 1.633502 0.218792 -0.286653 19 8 0 1.611583 1.499259 -0.984026 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3640024 1.1249246 0.9675793 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 353.0297265044 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\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\exo\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999445 -0.023728 0.000276 -0.023374 Ang= -3.82 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) = -0.314015382867E-01 A.U. after 15 cycles NFock= 14 Conv=0.92D-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 -0.002549707 0.002870185 -0.000791708 2 6 0.001980416 -0.000792455 -0.001802137 3 6 0.000716784 0.001768355 0.006009275 4 6 0.000471164 -0.003545034 -0.001420980 5 1 0.000808452 0.001620757 0.000966513 6 1 0.001564004 -0.000366460 0.000728213 7 6 0.008682962 -0.014201459 -0.010937130 8 6 -0.001151412 -0.000822121 -0.000341677 9 1 0.000016937 0.000683980 -0.000584092 10 1 0.000751454 0.001042411 -0.000811065 11 6 -0.004417125 0.005242381 -0.006042280 12 1 0.000797664 0.001748002 -0.001806353 13 1 0.002083942 0.001129733 0.002135521 14 6 -0.005290875 0.004147393 0.011664252 15 1 -0.000908497 0.000618616 0.000516485 16 1 -0.000622144 0.000042237 0.000821372 17 8 -0.001598017 -0.004518245 0.000057225 18 16 0.001281434 0.003633725 0.001533996 19 8 -0.002617435 -0.000301999 0.000104568 ------------------------------------------------------------------- Cartesian Forces: Max 0.014201459 RMS 0.003789483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015358981 RMS 0.002298918 Search for a local minimum. Step number 16 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 12 11 14 13 15 16 DE= -6.07D-05 DEPred=-1.38D-03 R= 4.40D-02 Trust test= 4.40D-02 RLast= 3.89D-01 DXMaxT set to 1.63D-01 ITU= -1 0 -1 0 -1 0 -1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00279 0.00401 0.00443 0.00472 Eigenvalues --- 0.00690 0.01201 0.01372 0.01584 0.03384 Eigenvalues --- 0.04351 0.04454 0.04833 0.04864 0.07189 Eigenvalues --- 0.07931 0.08108 0.09389 0.11396 0.11806 Eigenvalues --- 0.13273 0.14448 0.14730 0.15991 0.16008 Eigenvalues --- 0.16074 0.16213 0.18318 0.20582 0.24874 Eigenvalues --- 0.25077 0.27382 0.28019 0.28260 0.28829 Eigenvalues --- 0.29694 0.31313 0.31446 0.31518 0.31598 Eigenvalues --- 0.31909 0.34884 0.37028 0.37181 0.37233 Eigenvalues --- 0.45126 0.60105 0.61829 0.66969 0.82668 Eigenvalues --- 0.85608 RFO step: Lambda=-7.38189638D-04 EMin= 2.30541303D-03 Quartic linear search produced a step of -0.48537. Iteration 1 RMS(Cart)= 0.03689122 RMS(Int)= 0.00339274 Iteration 2 RMS(Cart)= 0.00353159 RMS(Int)= 0.00017875 Iteration 3 RMS(Cart)= 0.00003879 RMS(Int)= 0.00017468 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00017468 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85819 0.00070 0.00101 0.00172 0.00273 2.86092 R2 2.54265 -0.00311 -0.00849 0.01815 0.00964 2.55229 R3 2.04522 -0.00163 -0.00336 0.00062 -0.00275 2.04248 R4 2.89013 -0.00190 -0.00419 0.00210 -0.00209 2.88804 R5 2.09684 -0.00072 -0.00118 -0.00017 -0.00135 2.09550 R6 2.73118 -0.00059 0.00105 -0.00225 -0.00126 2.72992 R7 2.82002 0.00004 -0.00408 0.00638 0.00229 2.82231 R8 2.83957 0.00466 0.00528 0.00432 0.00967 2.84924 R9 2.08513 0.00060 -0.00086 0.00222 0.00136 2.08649 R10 3.55970 -0.00023 0.01408 -0.00400 0.01010 3.56979 R11 2.05101 -0.00142 -0.00300 0.00122 -0.00179 2.04923 R12 2.78389 0.00843 0.01012 0.00712 0.01734 2.80123 R13 2.54145 -0.01536 -0.01334 0.00204 -0.01130 2.53015 R14 2.51507 0.00949 0.00823 -0.00931 -0.00108 2.51399 R15 2.04014 0.00119 -0.00376 0.00811 0.00435 2.04449 R16 2.04507 -0.00123 0.00118 -0.00471 -0.00353 2.04153 R17 2.04374 -0.00091 -0.00081 0.00071 -0.00010 2.04364 R18 2.04502 -0.00079 -0.00012 0.00020 0.00007 2.04509 R19 3.19977 0.00390 -0.00452 0.01078 0.00616 3.20593 R20 2.75564 -0.00221 -0.00403 -0.00046 -0.00449 2.75115 A1 2.00532 0.00106 0.00393 -0.00273 0.00121 2.00653 A2 2.07569 -0.00013 -0.00253 0.00390 0.00118 2.07687 A3 2.20209 -0.00093 -0.00138 -0.00089 -0.00246 2.19964 A4 1.89157 0.00002 0.00214 -0.00127 0.00079 1.89235 A5 1.99136 0.00140 0.00486 0.00485 0.00969 2.00104 A6 1.88219 -0.00189 -0.00066 -0.00928 -0.00973 1.87246 A7 2.00813 -0.00138 -0.00360 -0.00400 -0.00751 2.00062 A8 1.87906 0.00186 0.00084 0.00558 0.00641 1.88548 A9 1.80277 -0.00004 -0.00400 0.00395 -0.00015 1.80262 A10 1.93358 -0.00078 0.00168 -0.00467 -0.00312 1.93046 A11 1.98269 0.00083 0.01605 -0.00865 0.00740 1.99009 A12 1.83377 -0.00135 -0.01542 0.00393 -0.01138 1.82239 A13 1.98443 -0.00051 -0.01125 0.00398 -0.00723 1.97721 A14 1.79576 0.00194 0.01154 -0.00028 0.01134 1.80710 A15 1.91790 -0.00010 -0.00356 0.00698 0.00314 1.92104 A16 2.02344 0.00142 -0.00023 0.00147 0.00137 2.02481 A17 2.18686 -0.00079 0.00024 -0.00220 -0.00203 2.18483 A18 2.07240 -0.00061 0.00021 0.00090 0.00105 2.07345 A19 1.95945 0.00028 -0.00421 0.00576 0.00157 1.96102 A20 2.13738 -0.00233 -0.00203 -0.00377 -0.00585 2.13153 A21 2.18633 0.00205 0.00625 -0.00213 0.00406 2.19039 A22 1.96811 -0.00251 -0.00005 -0.00183 -0.00184 1.96627 A23 2.14292 -0.00028 -0.00342 0.00086 -0.00270 2.14022 A24 2.17198 0.00278 0.00343 0.00061 0.00389 2.17588 A25 2.13178 0.00303 0.01429 0.01002 0.02350 2.15528 A26 2.16504 -0.00125 -0.01552 0.00719 -0.00915 2.15590 A27 1.98554 -0.00168 0.00051 -0.01515 -0.01545 1.97009 A28 2.15727 -0.00051 -0.00003 -0.00056 -0.00065 2.15661 A29 2.15485 -0.00037 -0.00044 -0.00128 -0.00178 2.15307 A30 1.97083 0.00090 0.00058 0.00089 0.00141 1.97223 A31 2.03600 0.00040 0.00193 0.00349 0.00586 2.04185 A32 1.69270 -0.00032 -0.00187 -0.00031 -0.00177 1.69093 A33 1.88363 -0.00141 -0.01927 0.00738 -0.01193 1.87170 A34 1.92388 0.00118 0.04545 -0.02820 0.01693 1.94081 D1 -0.92477 -0.00097 0.00052 -0.00503 -0.00445 -0.92922 D2 3.09638 -0.00023 -0.00036 -0.00240 -0.00271 3.09368 D3 1.10475 0.00023 0.00229 -0.00405 -0.00164 1.10311 D4 2.20353 -0.00034 0.01085 0.01561 0.02648 2.23001 D5 -0.05850 0.00039 0.00997 0.01824 0.02822 -0.03028 D6 -2.05013 0.00085 0.01262 0.01659 0.02929 -2.02084 D7 0.02727 -0.00024 -0.00418 0.01143 0.00721 0.03447 D8 3.13506 0.00048 0.00861 0.01752 0.02599 -3.12213 D9 -3.09992 -0.00093 -0.01539 -0.01099 -0.02628 -3.12620 D10 0.00788 -0.00020 -0.00260 -0.00490 -0.00749 0.00039 D11 0.91307 -0.00075 0.00033 -0.00865 -0.00835 0.90472 D12 -2.23588 -0.00056 0.00569 -0.02969 -0.02391 -2.25979 D13 -3.11744 0.00007 0.00593 -0.00635 -0.00050 -3.11795 D14 0.01679 0.00026 0.01130 -0.02739 -0.01606 0.00073 D15 -1.11847 0.00047 -0.00047 -0.00003 -0.00072 -1.11919 D16 2.01576 0.00067 0.00490 -0.02108 -0.01628 1.99949 D17 -1.01470 0.00064 0.02839 -0.03047 -0.00218 -1.01688 D18 1.02298 0.00065 0.03100 -0.03387 -0.00300 1.01998 D19 -3.12853 -0.00007 0.02518 -0.03375 -0.00867 -3.13720 D20 0.87947 0.00076 -0.00029 -0.00342 -0.00368 0.87578 D21 -2.23067 0.00010 -0.01220 -0.00902 -0.02114 -2.25181 D22 3.13827 0.00008 -0.00060 -0.00937 -0.01014 3.12813 D23 0.02814 -0.00058 -0.01250 -0.01497 -0.02760 0.00054 D24 -1.04814 -0.00046 -0.00647 -0.00308 -0.00968 -1.05782 D25 2.12491 -0.00112 -0.01837 -0.00868 -0.02714 2.09777 D26 -0.83615 0.00005 0.00542 -0.01290 -0.00739 -0.84354 D27 2.32423 0.00034 0.00721 0.00820 0.01540 2.33963 D28 -3.09403 0.00002 -0.00862 -0.00020 -0.00877 -3.10280 D29 0.06635 0.00031 -0.00683 0.02090 0.01402 0.08037 D30 1.11592 -0.00082 -0.00575 -0.01041 -0.01598 1.09994 D31 -2.00689 -0.00053 -0.00396 0.01068 0.00681 -2.00008 D32 0.95267 -0.00051 0.02641 -0.02204 0.00444 0.95711 D33 2.94129 0.00024 0.06938 -0.05078 0.01880 2.96009 D34 -1.07219 0.00007 0.02600 -0.01828 0.00770 -1.06449 D35 0.91643 0.00083 0.06897 -0.04701 0.02206 0.93849 D36 3.09187 -0.00038 0.03447 -0.02619 0.00817 3.10004 D37 -1.20270 0.00037 0.07745 -0.05493 0.02253 -1.18017 D38 -0.05144 0.00053 -0.00583 0.01834 0.01248 -0.03896 D39 3.07100 0.00020 -0.00776 -0.00316 -0.01094 3.06006 D40 3.09775 0.00035 -0.01140 0.04010 0.02871 3.12647 D41 -0.06299 0.00002 -0.01332 0.01859 0.00529 -0.05770 D42 -0.01749 0.00024 0.00841 -0.00546 0.00294 -0.01456 D43 -3.13385 -0.00030 -0.00837 0.04403 0.03564 -3.09820 D44 3.11576 0.00045 0.01452 -0.02928 -0.01476 3.10100 D45 -0.00059 -0.00009 -0.00227 0.02021 0.01795 0.01736 D46 0.01404 0.00022 0.00383 -0.10882 -0.10500 -0.09096 D47 -3.08145 -0.00271 -0.05593 -0.16651 -0.22240 2.97933 D48 -3.10655 0.00061 0.00590 -0.08521 -0.07935 3.09728 D49 0.08114 -0.00232 -0.05387 -0.14290 -0.19676 -0.11562 D50 0.03147 0.00014 -0.03410 0.03468 0.00051 0.03198 D51 -1.92436 0.00151 -0.02493 0.03462 0.00973 -1.91463 Item Value Threshold Converged? Maximum Force 0.015359 0.000450 NO RMS Force 0.002299 0.000300 NO Maximum Displacement 0.251181 0.001800 NO RMS Displacement 0.038397 0.001200 NO Predicted change in Energy=-9.555235D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.937910 0.344721 1.357557 2 6 0 -0.474027 0.222191 0.991452 3 6 0 -1.428601 2.687498 1.081809 4 6 0 -2.405243 1.610228 1.422708 5 1 0 -2.505174 -0.553511 1.556529 6 1 0 -3.419607 1.888905 1.686031 7 6 0 -0.232878 0.999816 -0.301917 8 6 0 -0.745111 2.388910 -0.228535 9 1 0 -1.848460 3.707411 1.132631 10 1 0 -0.083914 -0.815796 0.986132 11 6 0 -0.586706 3.305123 -1.179995 12 1 0 -1.002813 4.302220 -1.123791 13 1 0 0.022854 3.153329 -2.058924 14 6 0 0.399582 0.458742 -1.350667 15 1 0 0.792884 -0.548632 -1.357084 16 1 0 0.615377 1.002755 -2.260984 17 8 0 0.286031 0.857039 2.043203 18 16 0 -0.047737 2.490753 2.355792 19 8 0 1.053988 3.343418 1.933124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513935 0.000000 3 C 2.413304 2.645205 0.000000 4 C 1.350612 2.417068 1.493503 0.000000 5 H 1.080833 2.246460 3.447971 2.170176 0.000000 6 H 2.165139 3.454969 2.228663 1.084405 2.611198 7 C 2.467821 1.528286 2.488518 2.840089 3.321141 8 C 2.849064 2.501304 1.507751 2.467587 3.865503 9 H 3.371391 3.749100 1.104123 2.189139 4.332023 10 H 2.218571 1.108889 3.753719 3.385965 2.501329 11 C 4.126610 3.772579 2.491186 3.599140 5.104718 12 H 4.763748 4.626068 2.766459 3.962106 5.746244 13 H 4.837894 4.259490 3.491121 4.516478 5.762212 14 C 3.579294 2.510911 3.771809 4.109084 4.232499 15 H 3.952796 2.777563 4.621226 4.755622 4.400722 16 H 4.477290 3.517730 4.265029 4.802370 5.170416 17 O 2.382959 1.444611 2.686042 2.862737 3.165016 18 S 3.028973 2.681327 1.889053 2.683990 3.993164 19 O 4.274917 3.600504 2.705220 3.902659 5.291079 6 7 8 9 10 6 H 0.000000 7 C 3.859749 0.000000 8 C 3.326935 1.482346 0.000000 9 H 2.466114 3.463973 2.192851 0.000000 10 H 4.351105 2.231077 3.490378 4.857416 0.000000 11 C 4.271429 2.492119 1.330345 2.664977 4.682615 12 H 4.422678 3.489148 2.128062 2.482007 5.611616 13 H 5.241564 2.791074 2.127072 3.740969 5.003771 14 C 5.084595 1.338896 2.508995 4.666296 2.705336 15 H 5.739967 2.136178 3.502600 5.593683 2.516111 16 H 5.713606 2.134827 2.811264 4.990219 3.786805 17 O 3.863169 2.406084 2.927572 3.675570 2.013116 18 S 3.490029 3.052963 2.678702 2.493789 3.579182 19 O 4.710596 3.484810 2.969952 3.032736 4.414825 11 12 13 14 15 11 C 0.000000 12 H 1.081899 0.000000 13 H 1.080333 1.801781 0.000000 14 C 3.017247 4.097623 2.811469 0.000000 15 H 4.097079 5.177810 3.845782 1.081448 0.000000 16 H 2.813262 3.846845 2.239840 1.082218 1.804257 17 O 4.140507 4.853890 4.708467 3.419048 3.714130 18 S 3.668171 4.037459 4.464718 4.250529 4.871340 19 O 3.519213 3.807159 4.127448 4.419603 5.103107 16 17 18 19 16 H 0.000000 17 O 4.319228 0.000000 18 S 4.895761 1.696507 0.000000 19 O 4.823031 2.604603 1.455844 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 -0.178863 -1.934913 0.817066 2 6 0 -0.505040 -1.382479 -0.554219 3 6 0 0.472642 0.360453 1.178823 4 6 0 0.341275 -1.038996 1.683635 5 1 0 -0.357344 -2.982171 1.016053 6 1 0 0.649496 -1.258903 2.699792 7 6 0 -1.397414 -0.154031 -0.380318 8 6 0 -0.824722 0.828959 0.570001 9 1 0 0.888545 1.067667 1.917715 10 1 0 -0.886892 -2.132539 -1.276185 11 6 0 -1.351787 2.021455 0.834523 12 1 0 -0.939385 2.708440 1.561491 13 1 0 -2.197605 2.431380 0.301913 14 6 0 -2.546605 -0.007975 -1.051638 15 1 0 -2.917763 -0.730200 -1.765894 16 1 0 -3.174089 0.870280 -0.973364 17 8 0 0.738285 -0.951212 -1.150080 18 16 0 1.631889 0.217952 -0.305887 19 8 0 1.607703 1.499208 -0.996743 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3594304 1.1218385 0.9646615 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.7248874907 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\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\exo\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.005048 -0.003139 -0.001727 Ang= 0.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.315754041376E-01 A.U. after 14 cycles NFock= 13 Conv=0.98D-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 -0.003200143 0.008600819 0.000876232 2 6 -0.001135920 0.000911221 -0.001661623 3 6 -0.001577930 -0.002442925 0.002147440 4 6 0.003480656 -0.008206603 -0.001159659 5 1 0.000317501 0.001206245 0.000035406 6 1 0.001152460 -0.000487097 0.000022705 7 6 0.006016869 -0.004377462 -0.003701990 8 6 -0.000207093 -0.003964176 0.004287973 9 1 0.000163319 -0.000203264 -0.000082753 10 1 0.000099629 0.000505596 -0.000232862 11 6 0.002559834 0.007509254 -0.003227228 12 1 0.000945308 -0.000247955 0.000041527 13 1 -0.002674220 -0.001143199 -0.002161104 14 6 -0.000645384 0.003285399 0.006631021 15 1 -0.001401783 0.000050079 -0.000178867 16 1 -0.001455904 -0.000461417 -0.000135278 17 8 -0.000287920 -0.002360702 0.000325339 18 16 -0.001704902 0.001843244 -0.001698596 19 8 -0.000444377 -0.000017059 -0.000127685 ------------------------------------------------------------------- Cartesian Forces: Max 0.008600819 RMS 0.002817900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009284866 RMS 0.001635684 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 -- RFO/linear search Update second derivatives using D2CorX and points 10 12 11 14 13 15 16 17 DE= -1.74D-04 DEPred=-9.56D-04 R= 1.82D-01 Trust test= 1.82D-01 RLast= 3.48D-01 DXMaxT set to 1.63D-01 ITU= 0 -1 0 -1 0 -1 0 -1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00382 0.00415 0.00444 0.00609 Eigenvalues --- 0.00963 0.01198 0.01360 0.01649 0.03693 Eigenvalues --- 0.04397 0.04580 0.04834 0.04860 0.07125 Eigenvalues --- 0.07944 0.08147 0.09360 0.11466 0.11752 Eigenvalues --- 0.12998 0.14288 0.14683 0.16002 0.16009 Eigenvalues --- 0.16077 0.16241 0.18309 0.20589 0.24852 Eigenvalues --- 0.25063 0.27307 0.27935 0.28238 0.28649 Eigenvalues --- 0.29695 0.31049 0.31367 0.31456 0.31577 Eigenvalues --- 0.31605 0.34871 0.36985 0.37150 0.37231 Eigenvalues --- 0.44644 0.60310 0.64655 0.68092 0.85553 Eigenvalues --- 0.87508 RFO step: Lambda=-6.64323194D-04 EMin= 2.30245037D-03 Quartic linear search produced a step of -0.44756. Iteration 1 RMS(Cart)= 0.02888994 RMS(Int)= 0.00159250 Iteration 2 RMS(Cart)= 0.00161857 RMS(Int)= 0.00009369 Iteration 3 RMS(Cart)= 0.00000407 RMS(Int)= 0.00009362 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009362 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86092 -0.00013 -0.00122 0.00150 0.00028 2.86120 R2 2.55229 -0.00928 -0.00431 -0.00519 -0.00950 2.54279 R3 2.04248 -0.00116 0.00123 -0.00221 -0.00098 2.04150 R4 2.88804 -0.00170 0.00094 -0.00167 -0.00073 2.88731 R5 2.09550 -0.00044 0.00060 -0.00129 -0.00069 2.09481 R6 2.72992 -0.00071 0.00057 -0.00221 -0.00165 2.72826 R7 2.82231 -0.00107 -0.00103 -0.00051 -0.00152 2.82079 R8 2.84924 0.00062 -0.00433 0.00715 0.00282 2.85206 R9 2.08649 -0.00025 -0.00061 0.00020 -0.00041 2.08609 R10 3.56979 -0.00275 -0.00452 0.00175 -0.00277 3.56702 R11 2.04923 -0.00120 0.00080 -0.00184 -0.00104 2.04818 R12 2.80123 0.00086 -0.00776 0.01557 0.00781 2.80904 R13 2.53015 -0.00776 0.00506 -0.01371 -0.00865 2.52150 R14 2.51399 0.00814 0.00048 0.00415 0.00464 2.51862 R15 2.04449 -0.00059 -0.00195 0.00460 0.00266 2.04715 R16 2.04153 0.00041 0.00158 -0.00276 -0.00118 2.04036 R17 2.04364 -0.00056 0.00004 -0.00005 -0.00001 2.04363 R18 2.04509 -0.00041 -0.00003 0.00008 0.00005 2.04514 R19 3.20593 0.00084 -0.00276 0.00533 0.00256 3.20849 R20 2.75115 -0.00031 0.00201 -0.00288 -0.00087 2.75027 A1 2.00653 0.00105 -0.00054 0.00155 0.00102 2.00755 A2 2.07687 -0.00010 -0.00053 0.00205 0.00156 2.07842 A3 2.19964 -0.00095 0.00110 -0.00413 -0.00299 2.19664 A4 1.89235 0.00005 -0.00035 0.00138 0.00102 1.89337 A5 2.00104 0.00066 -0.00433 0.00668 0.00236 2.00340 A6 1.87246 -0.00068 0.00435 -0.00791 -0.00357 1.86889 A7 2.00062 -0.00063 0.00336 -0.00645 -0.00309 1.99753 A8 1.88548 0.00093 -0.00287 0.00599 0.00313 1.88861 A9 1.80262 -0.00033 0.00007 0.00006 0.00011 1.80273 A10 1.93046 -0.00005 0.00140 -0.00229 -0.00093 1.92954 A11 1.99009 0.00044 -0.00331 0.00218 -0.00113 1.98897 A12 1.82239 -0.00024 0.00509 -0.00585 -0.00075 1.82164 A13 1.97721 -0.00047 0.00323 -0.00391 -0.00067 1.97653 A14 1.80710 0.00075 -0.00508 0.00791 0.00285 1.80995 A15 1.92104 -0.00040 -0.00141 0.00250 0.00107 1.92211 A16 2.02481 0.00121 -0.00061 0.00282 0.00220 2.02701 A17 2.18483 -0.00081 0.00091 -0.00330 -0.00240 2.18244 A18 2.07345 -0.00039 -0.00047 0.00077 0.00029 2.07374 A19 1.96102 -0.00034 -0.00070 -0.00013 -0.00083 1.96018 A20 2.13153 -0.00036 0.00262 -0.00404 -0.00143 2.13010 A21 2.19039 0.00071 -0.00182 0.00429 0.00246 2.19285 A22 1.96627 -0.00134 0.00082 -0.00374 -0.00290 1.96337 A23 2.14022 0.00017 0.00121 -0.00057 0.00064 2.14087 A24 2.17588 0.00120 -0.00174 0.00439 0.00266 2.17854 A25 2.15528 0.00026 -0.01052 0.01463 0.00466 2.15994 A26 2.15590 0.00020 0.00409 -0.00186 0.00278 2.15868 A27 1.97009 -0.00032 0.00692 -0.01330 -0.00584 1.96425 A28 2.15661 -0.00021 0.00029 0.00018 0.00053 2.15714 A29 2.15307 -0.00005 0.00080 0.00016 0.00101 2.15408 A30 1.97223 0.00037 -0.00063 -0.00059 -0.00117 1.97107 A31 2.04185 -0.00110 -0.00262 0.00195 -0.00067 2.04118 A32 1.69093 -0.00025 0.00079 -0.00123 -0.00044 1.69049 A33 1.87170 -0.00023 0.00534 -0.00530 0.00004 1.87174 A34 1.94081 0.00077 -0.00758 0.00615 -0.00143 1.93938 D1 -0.92922 -0.00021 0.00199 -0.00406 -0.00208 -0.93130 D2 3.09368 0.00007 0.00121 -0.00186 -0.00065 3.09303 D3 1.10311 0.00054 0.00074 -0.00050 0.00023 1.10334 D4 2.23001 -0.00026 -0.01185 0.02622 0.01437 2.24438 D5 -0.03028 0.00002 -0.01263 0.02842 0.01580 -0.01448 D6 -2.02084 0.00049 -0.01311 0.02978 0.01668 -2.00416 D7 0.03447 -0.00014 -0.00323 0.00594 0.00271 0.03719 D8 -3.12213 -0.00004 -0.01163 0.02911 0.01747 -3.10466 D9 -3.12620 -0.00008 0.01176 -0.02673 -0.01496 -3.14116 D10 0.00039 0.00003 0.00335 -0.00356 -0.00021 0.00018 D11 0.90472 -0.00099 0.00374 -0.00934 -0.00561 0.89911 D12 -2.25979 -0.00013 0.01070 -0.00378 0.00688 -2.25291 D13 -3.11795 -0.00055 0.00022 -0.00424 -0.00401 -3.12196 D14 0.00073 0.00031 0.00719 0.00132 0.00848 0.00921 D15 -1.11919 -0.00071 0.00032 -0.00392 -0.00359 -1.12278 D16 1.99949 0.00015 0.00728 0.00164 0.00890 2.00838 D17 -1.01688 0.00059 0.00098 -0.00629 -0.00531 -1.02219 D18 1.01998 0.00077 0.00134 -0.00573 -0.00438 1.01559 D19 -3.13720 0.00031 0.00388 -0.01028 -0.00640 3.13958 D20 0.87578 0.00025 0.00165 -0.00110 0.00054 0.87633 D21 -2.25181 0.00016 0.00946 -0.02268 -0.01322 -2.26503 D22 3.12813 -0.00006 0.00454 -0.00669 -0.00215 3.12598 D23 0.00054 -0.00016 0.01235 -0.02826 -0.01591 -0.01537 D24 -1.05782 -0.00047 0.00433 -0.00630 -0.00196 -1.05978 D25 2.09777 -0.00056 0.01215 -0.02787 -0.01573 2.08204 D26 -0.84354 0.00068 0.00331 -0.00766 -0.00437 -0.84791 D27 2.33963 -0.00015 -0.00689 -0.00962 -0.01650 2.32313 D28 -3.10280 0.00051 0.00392 -0.00538 -0.00146 -3.10426 D29 0.08037 -0.00032 -0.00628 -0.00734 -0.01359 0.06678 D30 1.09994 0.00075 0.00715 -0.01133 -0.00419 1.09575 D31 -2.00008 -0.00007 -0.00305 -0.01329 -0.01631 -2.01639 D32 0.95711 -0.00079 -0.00199 -0.00293 -0.00492 0.95220 D33 2.96009 -0.00012 -0.00841 0.00178 -0.00663 2.95346 D34 -1.06449 -0.00094 -0.00345 -0.00128 -0.00474 -1.06923 D35 0.93849 -0.00027 -0.00987 0.00342 -0.00646 0.93203 D36 3.10004 -0.00063 -0.00366 -0.00248 -0.00614 3.09390 D37 -1.18017 0.00004 -0.01008 0.00222 -0.00785 -1.18802 D38 -0.03896 0.00007 -0.00559 0.01284 0.00726 -0.03171 D39 3.06006 0.00088 0.00490 0.01470 0.01963 3.07969 D40 3.12647 -0.00081 -0.01285 0.00719 -0.00571 3.12076 D41 -0.05770 0.00000 -0.00237 0.00905 0.00667 -0.05103 D42 -0.01456 0.00059 -0.00131 0.00126 -0.00006 -0.01462 D43 -3.09820 -0.00172 -0.01595 0.00668 -0.00928 -3.10748 D44 3.10100 0.00155 0.00660 0.00749 0.01410 3.11511 D45 0.01736 -0.00076 -0.00803 0.01291 0.00489 0.02225 D46 -0.09096 0.00104 0.04699 0.05678 0.10381 0.01285 D47 2.97933 0.00349 0.09954 0.04639 0.14595 3.12528 D48 3.09728 0.00018 0.03551 0.05480 0.09030 -3.09560 D49 -0.11562 0.00264 0.08806 0.04441 0.13244 0.01683 D50 0.03198 0.00032 -0.00023 0.00757 0.00735 0.03933 D51 -1.91463 0.00047 -0.00436 0.01228 0.00791 -1.90671 Item Value Threshold Converged? Maximum Force 0.009285 0.000450 NO RMS Force 0.001636 0.000300 NO Maximum Displacement 0.207254 0.001800 NO RMS Displacement 0.028892 0.001200 NO Predicted change in Energy=-6.756626D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.938530 0.347223 1.346202 2 6 0 -0.471956 0.223075 0.990963 3 6 0 -1.426374 2.687460 1.082603 4 6 0 -2.403100 1.608273 1.413519 5 1 0 -2.506673 -0.548312 1.551892 6 1 0 -3.415159 1.885000 1.685354 7 6 0 -0.218146 1.002931 -0.298175 8 6 0 -0.736470 2.394312 -0.227326 9 1 0 -1.849135 3.705911 1.134034 10 1 0 -0.081696 -0.814460 0.983945 11 6 0 -0.589936 3.310673 -1.183968 12 1 0 -0.939177 4.332470 -1.097313 13 1 0 -0.086821 3.123221 -2.120724 14 6 0 0.413186 0.460560 -1.341086 15 1 0 0.798088 -0.550043 -1.348096 16 1 0 0.631719 1.001392 -2.252673 17 8 0 0.276394 0.851940 2.053447 18 16 0 -0.055348 2.487754 2.364550 19 8 0 1.051668 3.335740 1.947925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514083 0.000000 3 C 2.410083 2.644334 0.000000 4 C 1.345587 2.413844 1.492697 0.000000 5 H 1.080313 2.247165 3.443472 2.163500 0.000000 6 H 2.158754 3.450597 2.227671 1.083852 2.600801 7 C 2.468532 1.527898 2.490783 2.840838 3.326629 8 C 2.848072 2.503690 1.509244 2.467364 3.867592 9 H 3.366570 3.747964 1.103909 2.187481 4.324971 10 H 2.220038 1.108526 3.752510 3.382763 2.504778 11 C 4.123409 3.778558 2.495068 3.596201 5.103976 12 H 4.780341 4.633176 2.774068 3.983541 5.770387 13 H 4.811919 4.271039 3.499371 4.488997 5.729219 14 C 3.572803 2.505658 3.770587 4.103237 4.232342 15 H 3.943780 2.771628 4.619302 4.746836 4.396746 16 H 4.470572 3.513552 4.266455 4.797853 5.169700 17 O 2.379248 1.443735 2.685347 2.856787 3.155586 18 S 3.027422 2.681245 1.887586 2.681397 3.985863 19 O 4.270197 3.595259 2.703653 3.899378 5.282470 6 7 8 9 10 6 H 0.000000 7 C 3.864366 0.000000 8 C 3.330634 1.486479 0.000000 9 H 2.464164 3.466619 2.193539 0.000000 10 H 4.346382 2.228309 3.491722 4.855936 0.000000 11 C 4.271702 2.499706 1.332799 2.667382 4.687736 12 H 4.456886 3.499191 2.134109 2.489881 5.617632 13 H 5.205503 2.799028 2.130331 3.746829 5.014412 14 C 5.083758 1.334319 2.510292 4.666541 2.697471 15 H 5.734345 2.132322 3.504315 5.593023 2.506462 16 H 5.715422 2.131276 2.813219 4.993880 3.779150 17 O 3.851009 2.407798 2.933723 3.675369 2.012200 18 S 3.480367 3.053081 2.681507 2.493140 3.579298 19 O 4.703842 3.478417 2.969081 3.035474 4.408846 11 12 13 14 15 11 C 0.000000 12 H 1.083304 0.000000 13 H 1.079711 1.798935 0.000000 14 C 3.025571 4.108527 2.819149 0.000000 15 H 4.105932 5.188441 3.856538 1.081443 0.000000 16 H 2.822649 3.859877 2.244074 1.082242 1.803577 17 O 4.156531 4.849638 4.765957 3.419757 3.715941 18 S 3.681706 4.021022 4.530176 4.249796 4.872402 19 O 3.536135 3.772321 4.230275 4.414964 5.101703 16 17 18 19 16 H 0.000000 17 O 4.323339 0.000000 18 S 4.898987 1.697859 0.000000 19 O 4.823957 2.604121 1.455383 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 -0.171814 -1.920552 0.839905 2 6 0 -0.493047 -1.390043 -0.541332 3 6 0 0.466363 0.379419 1.173614 4 6 0 0.338977 -1.014124 1.693185 5 1 0 -0.332512 -2.967847 1.050685 6 1 0 0.655971 -1.224288 2.708115 7 6 0 -1.392843 -0.164237 -0.392206 8 6 0 -0.832655 0.835099 0.554968 9 1 0 0.874396 1.095955 1.907575 10 1 0 -0.868089 -2.150343 -1.255558 11 6 0 -1.377281 2.022656 0.818490 12 1 0 -0.932572 2.755076 1.481319 13 1 0 -2.297683 2.371134 0.374420 14 6 0 -2.538083 -0.040508 -1.065647 15 1 0 -2.903375 -0.779348 -1.765787 16 1 0 -3.176828 0.830692 -1.000357 17 8 0 0.753553 -0.965356 -1.132940 18 16 0 1.634012 0.224613 -0.301383 19 8 0 1.601297 1.493970 -1.012579 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3602750 1.1200018 0.9642713 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.7092396743 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\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\exo\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.005857 0.001776 -0.003770 Ang= 0.82 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) = -0.322047875628E-01 A.U. after 14 cycles NFock= 13 Conv=0.37D-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 -0.001001779 0.002954442 0.001323284 2 6 -0.000964064 0.000829371 -0.001633118 3 6 0.001217536 -0.001116863 0.001674914 4 6 0.001400217 -0.002972483 -0.000374953 5 1 0.000224258 0.000432013 -0.000422702 6 1 0.000471837 -0.000009318 -0.000384491 7 6 0.000052200 -0.000215379 -0.000617839 8 6 0.000461257 -0.003028057 0.002349413 9 1 0.000228783 -0.000015818 -0.000165885 10 1 -0.000026773 0.000178251 -0.000073435 11 6 -0.000056074 0.004170705 -0.001885181 12 1 -0.000345553 -0.001675243 -0.000090283 13 1 0.000430365 -0.000348931 -0.000321267 14 6 0.001514430 0.001337736 0.001970301 15 1 -0.000811651 0.000005103 -0.000132618 16 1 -0.001150871 -0.000347499 -0.000260369 17 8 0.000044129 -0.001727824 0.000566772 18 16 -0.001576819 0.001211376 -0.001311209 19 8 -0.000111428 0.000338418 -0.000211336 ------------------------------------------------------------------- Cartesian Forces: Max 0.004170705 RMS 0.001271000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003479016 RMS 0.000665160 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 Update second derivatives using D2CorX and points 10 12 11 14 13 15 16 17 18 DE= -6.29D-04 DEPred=-6.76D-04 R= 9.32D-01 TightC=F SS= 1.41D+00 RLast= 2.50D-01 DXNew= 2.7360D-01 7.4981D-01 Trust test= 9.32D-01 RLast= 2.50D-01 DXMaxT set to 2.74D-01 ITU= 1 0 -1 0 -1 0 -1 0 -1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00392 0.00443 0.00476 0.00699 Eigenvalues --- 0.01157 0.01362 0.01390 0.01927 0.04120 Eigenvalues --- 0.04422 0.04756 0.04838 0.04920 0.07233 Eigenvalues --- 0.07947 0.08163 0.09417 0.11436 0.11713 Eigenvalues --- 0.13147 0.14612 0.14896 0.16001 0.16007 Eigenvalues --- 0.16081 0.16246 0.18312 0.20593 0.24871 Eigenvalues --- 0.25058 0.27500 0.28168 0.28311 0.28728 Eigenvalues --- 0.29742 0.31332 0.31449 0.31534 0.31579 Eigenvalues --- 0.32402 0.35730 0.36942 0.37107 0.37230 Eigenvalues --- 0.43945 0.58473 0.64486 0.69485 0.77858 Eigenvalues --- 0.85628 RFO step: Lambda=-2.69708671D-04 EMin= 2.32556363D-03 Quartic linear search produced a step of -0.05107. Iteration 1 RMS(Cart)= 0.01884528 RMS(Int)= 0.00028799 Iteration 2 RMS(Cart)= 0.00035517 RMS(Int)= 0.00005704 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00005704 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86120 -0.00034 -0.00001 0.00011 0.00010 2.86130 R2 2.54279 -0.00348 0.00048 -0.00417 -0.00368 2.53911 R3 2.04150 -0.00056 0.00005 -0.00126 -0.00121 2.04028 R4 2.88731 -0.00087 0.00004 -0.00151 -0.00148 2.88583 R5 2.09481 -0.00018 0.00004 -0.00048 -0.00044 2.09437 R6 2.72826 -0.00006 0.00008 0.00013 0.00020 2.72846 R7 2.82079 -0.00065 0.00008 -0.00132 -0.00124 2.81955 R8 2.85206 -0.00036 -0.00014 0.00054 0.00043 2.85248 R9 2.08609 -0.00011 0.00002 -0.00047 -0.00045 2.08564 R10 3.56702 -0.00216 0.00014 -0.00719 -0.00705 3.55997 R11 2.04818 -0.00054 0.00005 -0.00112 -0.00107 2.04712 R12 2.80904 -0.00142 -0.00040 0.00230 0.00193 2.81097 R13 2.52150 -0.00185 0.00044 -0.00374 -0.00330 2.51820 R14 2.51862 0.00313 -0.00024 0.00656 0.00632 2.52494 R15 2.04715 -0.00148 -0.00014 -0.00319 -0.00332 2.04382 R16 2.04036 0.00054 0.00006 0.00048 0.00054 2.04090 R17 2.04363 -0.00029 0.00000 -0.00056 -0.00056 2.04307 R18 2.04514 -0.00019 0.00000 -0.00024 -0.00024 2.04490 R19 3.20849 0.00090 -0.00013 0.00217 0.00201 3.21049 R20 2.75027 0.00017 0.00004 0.00027 0.00032 2.75059 A1 2.00755 0.00015 -0.00005 -0.00050 -0.00061 2.00694 A2 2.07842 -0.00009 -0.00008 0.00046 0.00024 2.07866 A3 2.19664 -0.00005 0.00015 0.00091 0.00092 2.19756 A4 1.89337 0.00001 -0.00005 0.00339 0.00336 1.89673 A5 2.00340 0.00012 -0.00012 0.00017 0.00004 2.00344 A6 1.86889 -0.00015 0.00018 -0.00408 -0.00389 1.86500 A7 1.99753 -0.00013 0.00016 -0.00291 -0.00277 1.99476 A8 1.88861 0.00033 -0.00016 0.00277 0.00263 1.89124 A9 1.80273 -0.00018 -0.00001 0.00048 0.00046 1.80320 A10 1.92954 -0.00020 0.00005 -0.00121 -0.00113 1.92840 A11 1.98897 0.00019 0.00006 -0.00071 -0.00065 1.98832 A12 1.82164 0.00018 0.00004 0.00204 0.00207 1.82371 A13 1.97653 -0.00019 0.00003 -0.00160 -0.00160 1.97493 A14 1.80995 0.00039 -0.00015 0.00115 0.00103 1.81099 A15 1.92211 -0.00031 -0.00005 0.00087 0.00080 1.92291 A16 2.02701 0.00044 -0.00011 0.00087 0.00076 2.02778 A17 2.18244 -0.00007 0.00012 0.00075 0.00081 2.18325 A18 2.07374 -0.00037 -0.00001 -0.00163 -0.00170 2.07204 A19 1.96018 -0.00002 0.00004 -0.00013 -0.00007 1.96012 A20 2.13010 0.00012 0.00007 -0.00066 -0.00075 2.12934 A21 2.19285 -0.00010 -0.00013 0.00105 0.00076 2.19361 A22 1.96337 -0.00018 0.00015 -0.00201 -0.00194 1.96143 A23 2.14087 -0.00014 -0.00003 -0.00001 -0.00036 2.14051 A24 2.17854 0.00033 -0.00014 0.00312 0.00267 2.18120 A25 2.15994 -0.00028 -0.00024 -0.00123 -0.00145 2.15849 A26 2.15868 -0.00017 -0.00014 -0.00261 -0.00274 2.15594 A27 1.96425 0.00047 0.00030 0.00386 0.00417 1.96842 A28 2.15714 -0.00010 -0.00003 0.00033 0.00027 2.15741 A29 2.15408 -0.00004 -0.00005 0.00122 0.00113 2.15521 A30 1.97107 0.00020 0.00006 -0.00093 -0.00090 1.97016 A31 2.04118 -0.00088 0.00003 -0.00398 -0.00396 2.03722 A32 1.69049 -0.00007 0.00002 0.00184 0.00184 1.69233 A33 1.87174 -0.00033 0.00000 -0.00192 -0.00192 1.86982 A34 1.93938 0.00036 0.00007 -0.00239 -0.00230 1.93708 D1 -0.93130 0.00015 0.00011 0.00465 0.00474 -0.92656 D2 3.09303 0.00022 0.00003 0.00554 0.00557 3.09859 D3 1.10334 0.00047 -0.00001 0.00748 0.00747 1.11081 D4 2.24438 -0.00024 -0.00073 -0.02126 -0.02200 2.22238 D5 -0.01448 -0.00017 -0.00081 -0.02037 -0.02117 -0.03565 D6 -2.00416 0.00008 -0.00085 -0.01843 -0.01927 -2.02343 D7 0.03719 -0.00020 -0.00014 -0.00541 -0.00554 0.03165 D8 -3.10466 -0.00038 -0.00089 -0.02185 -0.02274 -3.12740 D9 -3.14116 0.00021 0.00076 0.02251 0.02329 -3.11787 D10 0.00018 0.00003 0.00001 0.00608 0.00609 0.00627 D11 0.89911 -0.00035 0.00029 -0.00597 -0.00566 0.89345 D12 -2.25291 0.00003 -0.00035 0.02042 0.02008 -2.23282 D13 -3.12196 -0.00029 0.00020 -0.00515 -0.00494 -3.12690 D14 0.00921 0.00010 -0.00043 0.02124 0.02080 0.03002 D15 -1.12278 -0.00036 0.00018 -0.00442 -0.00425 -1.12703 D16 2.00838 0.00002 -0.00045 0.02197 0.02150 2.02988 D17 -1.02219 -0.00004 0.00027 -0.00908 -0.00882 -1.03101 D18 1.01559 0.00007 0.00022 -0.00584 -0.00559 1.01000 D19 3.13958 -0.00001 0.00033 -0.00762 -0.00729 3.13230 D20 0.87633 0.00010 -0.00003 0.00586 0.00587 0.88219 D21 -2.26503 0.00027 0.00068 0.02121 0.02191 -2.24312 D22 3.12598 -0.00019 0.00011 0.00200 0.00213 3.12811 D23 -0.01537 -0.00002 0.00081 0.01736 0.01817 0.00280 D24 -1.05978 -0.00035 0.00010 0.00403 0.00413 -1.05566 D25 2.08204 -0.00018 0.00080 0.01939 0.02017 2.10221 D26 -0.84791 0.00011 0.00022 -0.00587 -0.00567 -0.85358 D27 2.32313 -0.00021 0.00084 -0.04528 -0.04441 2.27872 D28 -3.10426 0.00020 0.00007 -0.00252 -0.00247 -3.10672 D29 0.06678 -0.00013 0.00069 -0.04194 -0.04121 0.02558 D30 1.09575 0.00043 0.00021 -0.00346 -0.00325 1.09250 D31 -2.01639 0.00010 0.00083 -0.04288 -0.04199 -2.05838 D32 0.95220 -0.00023 0.00025 -0.00579 -0.00554 0.94666 D33 2.95346 0.00004 0.00034 -0.00817 -0.00782 2.94563 D34 -1.06923 -0.00024 0.00024 -0.00572 -0.00552 -1.07475 D35 0.93203 0.00004 0.00033 -0.00811 -0.00781 0.92422 D36 3.09390 -0.00007 0.00031 -0.00494 -0.00464 3.08926 D37 -1.18802 0.00020 0.00040 -0.00733 -0.00692 -1.19495 D38 -0.03171 0.00015 -0.00037 0.00693 0.00657 -0.02514 D39 3.07969 0.00047 -0.00100 0.04728 0.04632 3.12600 D40 3.12076 -0.00025 0.00029 -0.02058 -0.02030 3.10046 D41 -0.05103 0.00007 -0.00034 0.01977 0.01945 -0.03159 D42 -0.01462 0.00042 0.00000 -0.04869 -0.04869 -0.06331 D43 -3.10748 -0.00125 0.00047 -0.06534 -0.06487 3.11083 D44 3.11511 0.00086 -0.00072 -0.01866 -0.01938 3.09573 D45 0.02225 -0.00081 -0.00025 -0.03531 -0.03555 -0.01331 D46 0.01285 -0.00049 -0.00530 0.00630 0.00103 0.01387 D47 3.12528 0.00005 -0.00745 0.00718 -0.00025 3.12503 D48 -3.09560 -0.00084 -0.00461 -0.03796 -0.04260 -3.13820 D49 0.01683 -0.00030 -0.00676 -0.03708 -0.04388 -0.02705 D50 0.03933 0.00017 -0.00038 0.00878 0.00839 0.04772 D51 -1.90671 0.00046 -0.00040 0.01072 0.01031 -1.89640 Item Value Threshold Converged? Maximum Force 0.003479 0.000450 NO RMS Force 0.000665 0.000300 NO Maximum Displacement 0.089414 0.001800 NO RMS Displacement 0.018849 0.001200 NO Predicted change in Energy=-1.402914D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.935999 0.353223 1.343060 2 6 0 -0.468020 0.224913 0.994952 3 6 0 -1.412641 2.690601 1.091124 4 6 0 -2.395644 1.614079 1.408911 5 1 0 -2.513668 -0.541469 1.520588 6 1 0 -3.412465 1.894123 1.656226 7 6 0 -0.199290 1.008985 -0.287660 8 6 0 -0.717127 2.401648 -0.217030 9 1 0 -1.832690 3.709872 1.143432 10 1 0 -0.082254 -0.814012 0.983512 11 6 0 -0.604219 3.310978 -1.189473 12 1 0 -0.986492 4.319918 -1.114323 13 1 0 -0.097044 3.124492 -2.124563 14 6 0 0.416558 0.460811 -1.334556 15 1 0 0.816501 -0.543641 -1.335108 16 1 0 0.594617 0.985112 -2.264275 17 8 0 0.272606 0.842824 2.069352 18 16 0 -0.052411 2.481628 2.377595 19 8 0 1.062215 3.321034 1.963307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514135 0.000000 3 C 2.408466 2.642191 0.000000 4 C 1.343639 2.411820 1.492040 0.000000 5 H 1.079672 2.246845 3.441362 2.161663 0.000000 6 H 2.156941 3.448666 2.225536 1.083288 2.599680 7 C 2.470917 1.527114 2.490201 2.840504 3.321146 8 C 2.848784 2.503822 1.509470 2.466043 3.861193 9 H 3.364167 3.745572 1.103672 2.186263 4.322022 10 H 2.219929 1.108292 3.750176 3.380586 2.504897 11 C 4.115298 3.783393 2.497907 3.583333 5.082497 12 H 4.761824 4.635399 2.774937 3.959039 5.736559 13 H 4.804800 4.275109 3.501385 4.477762 5.706704 14 C 3.565913 2.502946 3.768536 4.094524 4.212201 15 H 3.943756 2.769450 4.616925 4.743762 4.386916 16 H 4.451536 3.511362 4.265733 4.778029 5.130017 17 O 2.375951 1.443840 2.685380 2.854921 3.159229 18 S 3.024611 2.679029 1.883853 2.679876 3.991411 19 O 4.264023 3.586822 2.698715 3.895875 5.282222 6 7 8 9 10 6 H 0.000000 7 C 3.858323 0.000000 8 C 3.321372 1.487499 0.000000 9 H 2.460811 3.465662 2.192439 0.000000 10 H 4.344749 2.225509 3.490678 4.853363 0.000000 11 C 4.241666 2.505276 1.336142 2.666590 4.691466 12 H 4.409736 3.502191 2.134820 2.487100 5.619235 13 H 5.176890 2.803576 2.132062 3.746322 5.017187 14 C 5.065627 1.332575 2.510171 4.664327 2.692105 15 H 5.724939 2.130640 3.503832 5.590506 2.501372 16 H 5.679202 2.130227 2.813976 4.992856 3.774006 17 O 3.854302 2.409522 2.938885 3.675536 2.012480 18 S 3.486473 3.048579 2.679612 2.490208 3.578492 19 O 4.706711 3.464652 2.960607 3.033787 4.400956 11 12 13 14 15 11 C 0.000000 12 H 1.081545 0.000000 13 H 1.079999 1.800207 0.000000 14 C 3.030922 4.112148 2.825437 0.000000 15 H 4.110687 5.191699 3.861736 1.081147 0.000000 16 H 2.828792 3.865647 2.252745 1.082115 1.802684 17 O 4.180974 4.879683 4.788692 3.428301 3.715973 18 S 3.703551 4.055282 4.548043 4.252494 4.867384 19 O 3.566107 3.829723 4.253608 4.412896 5.086809 16 17 18 19 16 H 0.000000 17 O 4.347903 0.000000 18 S 4.919875 1.698920 0.000000 19 O 4.852589 2.603124 1.455551 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 -0.165291 -1.901660 0.869249 2 6 0 -0.473929 -1.399230 -0.525352 3 6 0 0.455240 0.406651 1.164799 4 6 0 0.326398 -0.976172 1.710129 5 1 0 -0.343071 -2.940293 1.104467 6 1 0 0.614134 -1.159138 2.738353 7 6 0 -1.380016 -0.174964 -0.414649 8 6 0 -0.839320 0.844602 0.523853 9 1 0 0.849808 1.138856 1.890253 10 1 0 -0.838812 -2.174421 -1.228383 11 6 0 -1.417842 2.017717 0.796602 12 1 0 -1.004045 2.745591 1.481227 13 1 0 -2.335637 2.351682 0.335608 14 6 0 -2.526555 -0.081801 -1.087349 15 1 0 -2.868384 -0.825881 -1.793306 16 1 0 -3.199759 0.761480 -1.005814 17 8 0 0.780445 -0.985431 -1.108440 18 16 0 1.638828 0.231165 -0.290270 19 8 0 1.598605 1.484509 -1.029283 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3626224 1.1163918 0.9645823 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.7129165822 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\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\exo\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 0.007952 0.004676 -0.004461 Ang= 1.17 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) = -0.322282455165E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-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 -0.000709981 0.000992200 -0.001258995 2 6 0.000851346 0.000740251 0.000292982 3 6 0.001785772 -0.000310261 0.001367337 4 6 -0.000009825 -0.001330780 -0.000938478 5 1 0.000293770 0.000098121 0.000538076 6 1 0.000216065 0.000083613 0.000418390 7 6 -0.001910031 0.001741150 0.000577200 8 6 -0.001744120 -0.001754317 -0.001992671 9 1 0.000151149 0.000283010 -0.000074585 10 1 -0.000024098 -0.000072932 0.000066613 11 6 0.000556951 0.000239703 0.001559200 12 1 0.000081466 -0.000891846 0.000136264 13 1 0.000042290 -0.000302038 -0.000203020 14 6 0.001807131 0.000444481 -0.000201784 15 1 -0.001120981 -0.000442316 -0.000306333 16 1 0.000238121 0.000242064 0.000223033 17 8 0.000144761 -0.001282875 0.000465909 18 16 -0.000701306 0.001097797 -0.000633383 19 8 0.000051521 0.000424974 -0.000035756 ------------------------------------------------------------------- Cartesian Forces: Max 0.001992671 RMS 0.000870676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002101914 RMS 0.000424885 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 12 11 14 13 15 16 17 18 19 DE= -2.35D-05 DEPred=-1.40D-04 R= 1.67D-01 Trust test= 1.67D-01 RLast= 1.63D-01 DXMaxT set to 2.74D-01 ITU= 0 1 0 -1 0 -1 0 -1 0 -1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00240 0.00398 0.00443 0.00602 0.00977 Eigenvalues --- 0.01280 0.01335 0.01523 0.01886 0.04071 Eigenvalues --- 0.04413 0.04595 0.04842 0.04899 0.07236 Eigenvalues --- 0.07959 0.08444 0.09418 0.11555 0.11595 Eigenvalues --- 0.13040 0.14606 0.14970 0.16001 0.16014 Eigenvalues --- 0.16085 0.16285 0.18304 0.20591 0.24781 Eigenvalues --- 0.25060 0.27504 0.27724 0.28316 0.28815 Eigenvalues --- 0.29791 0.31345 0.31369 0.31461 0.31577 Eigenvalues --- 0.32971 0.36155 0.36908 0.37083 0.37236 Eigenvalues --- 0.42464 0.52864 0.67016 0.69252 0.75335 Eigenvalues --- 0.85625 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 RFO step: Lambda=-4.89729508D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.54709 0.45291 Iteration 1 RMS(Cart)= 0.02466345 RMS(Int)= 0.00091087 Iteration 2 RMS(Cart)= 0.00096625 RMS(Int)= 0.00003156 Iteration 3 RMS(Cart)= 0.00000159 RMS(Int)= 0.00003153 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86130 -0.00016 -0.00005 0.00045 0.00040 2.86170 R2 2.53911 -0.00119 0.00167 -0.00441 -0.00274 2.53637 R3 2.04028 -0.00015 0.00055 -0.00180 -0.00125 2.03904 R4 2.88583 -0.00016 0.00067 -0.00186 -0.00119 2.88463 R5 2.09437 0.00006 0.00020 -0.00070 -0.00050 2.09387 R6 2.72846 0.00022 -0.00009 -0.00032 -0.00041 2.72805 R7 2.81955 0.00011 0.00056 -0.00039 0.00018 2.81972 R8 2.85248 -0.00035 -0.00019 0.00128 0.00107 2.85355 R9 2.08564 0.00020 0.00020 0.00031 0.00052 2.08615 R10 3.55997 -0.00097 0.00319 -0.01020 -0.00699 3.55297 R11 2.04712 -0.00009 0.00048 -0.00146 -0.00098 2.04614 R12 2.81097 -0.00210 -0.00087 0.00143 0.00053 2.81149 R13 2.51820 0.00055 0.00149 -0.00555 -0.00406 2.51414 R14 2.52494 -0.00168 -0.00286 0.00587 0.00301 2.52795 R15 2.04382 -0.00085 0.00151 -0.00244 -0.00093 2.04289 R16 2.04090 0.00025 -0.00025 -0.00044 -0.00068 2.04022 R17 2.04307 0.00000 0.00025 -0.00047 -0.00021 2.04286 R18 2.04490 -0.00004 0.00011 -0.00027 -0.00017 2.04474 R19 3.21049 0.00084 -0.00091 0.00608 0.00518 3.21568 R20 2.75059 0.00029 -0.00014 0.00016 0.00001 2.75061 A1 2.00694 0.00003 0.00028 -0.00113 -0.00086 2.00609 A2 2.07866 -0.00010 -0.00011 0.00114 0.00109 2.07975 A3 2.19756 0.00008 -0.00041 0.00001 -0.00035 2.19721 A4 1.89673 -0.00049 -0.00152 0.00321 0.00169 1.89842 A5 2.00344 0.00002 -0.00002 0.00192 0.00191 2.00535 A6 1.86500 0.00032 0.00176 -0.00716 -0.00542 1.85957 A7 1.99476 0.00025 0.00125 -0.00434 -0.00308 1.99168 A8 1.89124 0.00020 -0.00119 0.00557 0.00438 1.89562 A9 1.80320 -0.00024 -0.00021 0.00061 0.00043 1.80362 A10 1.92840 -0.00060 0.00051 -0.00448 -0.00400 1.92441 A11 1.98832 0.00016 0.00030 -0.00198 -0.00169 1.98663 A12 1.82371 0.00051 -0.00094 0.00426 0.00333 1.82704 A13 1.97493 0.00010 0.00072 -0.00206 -0.00133 1.97361 A14 1.81099 0.00033 -0.00047 0.00373 0.00324 1.81422 A15 1.92291 -0.00046 -0.00036 0.00172 0.00138 1.92429 A16 2.02778 -0.00001 -0.00035 0.00127 0.00091 2.02868 A17 2.18325 0.00009 -0.00037 0.00039 0.00005 2.18330 A18 2.07204 -0.00008 0.00077 -0.00168 -0.00088 2.07116 A19 1.96012 0.00016 0.00003 0.00137 0.00134 1.96146 A20 2.12934 0.00030 0.00034 -0.00140 -0.00097 2.12837 A21 2.19361 -0.00046 -0.00034 -0.00024 -0.00049 2.19312 A22 1.96143 0.00027 0.00088 -0.00310 -0.00223 1.95920 A23 2.14051 -0.00002 0.00016 -0.00039 -0.00006 2.14045 A24 2.18120 -0.00025 -0.00121 0.00329 0.00224 2.18344 A25 2.15849 -0.00021 0.00066 0.00072 0.00135 2.15984 A26 2.15594 -0.00012 0.00124 -0.00028 0.00093 2.15687 A27 1.96842 0.00034 -0.00189 -0.00010 -0.00202 1.96640 A28 2.15741 -0.00003 -0.00012 0.00048 0.00035 2.15776 A29 2.15521 -0.00016 -0.00051 0.00109 0.00057 2.15578 A30 1.97016 0.00020 0.00041 -0.00106 -0.00066 1.96951 A31 2.03722 -0.00044 0.00179 -0.00468 -0.00295 2.03427 A32 1.69233 -0.00017 -0.00083 0.00119 0.00031 1.69264 A33 1.86982 -0.00006 0.00087 -0.00015 0.00072 1.87054 A34 1.93708 0.00026 0.00104 -0.00714 -0.00609 1.93099 D1 -0.92656 -0.00017 -0.00215 0.00202 -0.00012 -0.92668 D2 3.09859 -0.00010 -0.00252 0.00358 0.00106 3.09965 D3 1.11081 -0.00002 -0.00338 0.00638 0.00298 1.11379 D4 2.22238 0.00014 0.00996 -0.00042 0.00955 2.23193 D5 -0.03565 0.00021 0.00959 0.00114 0.01073 -0.02492 D6 -2.02343 0.00029 0.00873 0.00394 0.01266 -2.01078 D7 0.03165 0.00002 0.00251 -0.00009 0.00242 0.03407 D8 -3.12740 0.00024 0.01030 -0.00098 0.00932 -3.11807 D9 -3.11787 -0.00031 -0.01055 0.00255 -0.00800 -3.12587 D10 0.00627 -0.00009 -0.00276 0.00166 -0.00110 0.00517 D11 0.89345 0.00017 0.00256 -0.01327 -0.01072 0.88273 D12 -2.23282 0.00000 -0.00910 0.00522 -0.00389 -2.23671 D13 -3.12690 -0.00003 0.00224 -0.01139 -0.00915 -3.13605 D14 0.03002 -0.00019 -0.00942 0.00710 -0.00232 0.02770 D15 -1.12703 -0.00005 0.00192 -0.00950 -0.00756 -1.13459 D16 2.02988 -0.00022 -0.00974 0.00899 -0.00072 2.02916 D17 -1.03101 -0.00006 0.00399 -0.02114 -0.01713 -1.04813 D18 1.01000 -0.00036 0.00253 -0.01832 -0.01579 0.99421 D19 3.13230 -0.00010 0.00330 -0.02033 -0.01702 3.11528 D20 0.88219 0.00019 -0.00266 0.00609 0.00340 0.88560 D21 -2.24312 -0.00001 -0.00992 0.00690 -0.00304 -2.24616 D22 3.12811 -0.00005 -0.00096 -0.00228 -0.00325 3.12486 D23 0.00280 -0.00026 -0.00823 -0.00147 -0.00969 -0.00689 D24 -1.05566 -0.00018 -0.00187 0.00156 -0.00029 -1.05595 D25 2.10221 -0.00039 -0.00913 0.00238 -0.00673 2.09548 D26 -0.85358 -0.00038 0.00257 -0.01613 -0.01355 -0.86713 D27 2.27872 0.00003 0.02011 -0.03854 -0.01842 2.26030 D28 -3.10672 -0.00017 0.00112 -0.00789 -0.00677 -3.11350 D29 0.02558 0.00023 0.01866 -0.03029 -0.01164 0.01393 D30 1.09250 0.00013 0.00147 -0.01124 -0.00978 1.08272 D31 -2.05838 0.00053 0.01902 -0.03364 -0.01465 -2.07303 D32 0.94666 -0.00020 0.00251 -0.01437 -0.01186 0.93480 D33 2.94563 -0.00001 0.00354 -0.02166 -0.01813 2.92750 D34 -1.07475 0.00013 0.00250 -0.01261 -0.01009 -1.08484 D35 0.92422 0.00032 0.00354 -0.01990 -0.01636 0.90787 D36 3.08926 0.00005 0.00210 -0.01322 -0.01111 3.07815 D37 -1.19495 0.00025 0.00314 -0.02051 -0.01738 -1.21233 D38 -0.02514 0.00018 -0.00298 0.02005 0.01708 -0.00806 D39 3.12600 -0.00023 -0.02098 0.04310 0.02211 -3.13507 D40 3.10046 0.00036 0.00919 0.00073 0.00994 3.11040 D41 -0.03159 -0.00005 -0.00881 0.02378 0.01497 -0.01662 D42 -0.06331 0.00115 0.02205 0.07008 0.09214 0.02883 D43 3.11083 0.00041 0.02938 0.04935 0.07873 -3.09362 D44 3.09573 0.00095 0.00878 0.09114 0.09991 -3.08755 D45 -0.01331 0.00022 0.01610 0.07040 0.08650 0.07319 D46 0.01387 -0.00035 -0.00046 -0.00882 -0.00930 0.00457 D47 3.12503 -0.00011 0.00011 0.00640 0.00650 3.13153 D48 -3.13820 0.00011 0.01929 -0.03414 -0.01484 3.13014 D49 -0.02705 0.00035 0.01987 -0.01892 0.00096 -0.02609 D50 0.04772 0.00014 -0.00380 0.02291 0.01911 0.06683 D51 -1.89640 0.00021 -0.00467 0.02455 0.01988 -1.87652 Item Value Threshold Converged? Maximum Force 0.002102 0.000450 NO RMS Force 0.000425 0.000300 NO Maximum Displacement 0.160480 0.001800 NO RMS Displacement 0.024650 0.001200 NO Predicted change in Energy=-1.386767D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.937025 0.355596 1.338573 2 6 0 -0.467881 0.225450 0.995163 3 6 0 -1.406928 2.691845 1.094638 4 6 0 -2.392595 1.616217 1.407603 5 1 0 -2.515783 -0.536950 1.519319 6 1 0 -3.406912 1.898605 1.660207 7 6 0 -0.190486 1.013008 -0.282707 8 6 0 -0.716673 2.403077 -0.216988 9 1 0 -1.827555 3.711168 1.147079 10 1 0 -0.082769 -0.813378 0.979308 11 6 0 -0.620460 3.309120 -1.196462 12 1 0 -1.020231 4.311269 -1.128984 13 1 0 -0.122878 3.122073 -2.136166 14 6 0 0.431827 0.467775 -1.324573 15 1 0 0.758784 -0.562186 -1.354813 16 1 0 0.679540 1.013763 -2.225306 17 8 0 0.263518 0.835305 2.080143 18 16 0 -0.048630 2.481452 2.377500 19 8 0 1.075673 3.301910 1.951538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514348 0.000000 3 C 2.408022 2.640987 0.000000 4 C 1.342191 2.410158 1.492133 0.000000 5 H 1.079012 2.247197 3.440208 2.159580 0.000000 6 H 2.155203 3.446685 2.224643 1.082770 2.597286 7 C 2.472072 1.526482 2.489037 2.840826 3.325157 8 C 2.846263 2.504650 1.510034 2.463161 3.859445 9 H 3.362814 3.744599 1.103946 2.185398 4.319575 10 H 2.221224 1.108028 3.748772 3.379596 2.507504 11 C 4.108899 3.786228 2.499740 3.575966 5.075427 12 H 4.751494 4.637996 2.777870 3.947272 5.723234 13 H 4.797743 4.279565 3.503138 4.469622 5.698861 14 C 3.566005 2.499874 3.765646 4.094028 4.217297 15 H 3.919698 2.765405 4.612899 4.723089 4.357070 16 H 4.469992 3.508480 4.265130 4.795726 5.161105 17 O 2.371168 1.443624 2.684838 2.849047 3.149940 18 S 3.027320 2.678838 1.880152 2.680206 3.991750 19 O 4.258267 3.572369 2.696250 3.894394 5.274677 6 7 8 9 10 6 H 0.000000 7 C 3.860647 0.000000 8 C 3.318997 1.487778 0.000000 9 H 2.458262 3.464730 2.192222 0.000000 10 H 4.343778 2.222605 3.489778 4.852211 0.000000 11 C 4.232544 2.508377 1.337736 2.666628 4.692342 12 H 4.392810 3.504738 2.136604 2.488444 5.620119 13 H 5.166644 2.808565 2.133727 3.746018 5.019519 14 C 5.068739 1.330427 2.508225 4.661917 2.685896 15 H 5.700778 2.128793 3.502057 5.586606 2.493879 16 H 5.707824 2.128529 2.812996 4.993445 3.766844 17 O 3.844348 2.412625 2.948813 3.676110 2.012438 18 S 3.483142 3.041900 2.680259 2.488114 3.579388 19 O 4.706135 3.440071 2.953458 3.040293 4.384384 11 12 13 14 15 11 C 0.000000 12 H 1.081052 0.000000 13 H 1.079638 1.798290 0.000000 14 C 3.032649 4.113292 2.830491 0.000000 15 H 4.112711 5.192924 3.868023 1.081035 0.000000 16 H 2.831463 3.868422 2.257608 1.082027 1.802124 17 O 4.199680 4.901921 4.812055 3.428629 3.741282 18 S 3.712846 4.072795 4.559505 4.241589 4.883217 19 O 3.575867 3.860212 4.263589 4.379471 5.095451 16 17 18 19 16 H 0.000000 17 O 4.329181 0.000000 18 S 4.885710 1.701664 0.000000 19 O 4.778971 2.600053 1.455559 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 -0.140828 -1.898251 0.877659 2 6 0 -0.449219 -1.406975 -0.521196 3 6 0 0.448987 0.419016 1.162191 4 6 0 0.336312 -0.962883 1.713661 5 1 0 -0.298935 -2.938593 1.116319 6 1 0 0.629538 -1.137615 2.741221 7 6 0 -1.369220 -0.192790 -0.423723 8 6 0 -0.853799 0.834139 0.521393 9 1 0 0.829544 1.159006 1.887649 10 1 0 -0.803495 -2.188262 -1.222484 11 6 0 -1.460351 1.992324 0.804660 12 1 0 -1.070706 2.719122 1.503671 13 1 0 -2.386825 2.308237 0.349180 14 6 0 -2.508970 -0.116604 -1.105779 15 1 0 -2.876044 -0.904703 -1.748268 16 1 0 -3.158493 0.748629 -1.089203 17 8 0 0.807015 -0.988180 -1.096120 18 16 0 1.635924 0.258419 -0.287071 19 8 0 1.560880 1.499632 -1.043648 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3601656 1.1176226 0.9678465 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.7993780801 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\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\exo\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.001758 0.001315 -0.008109 Ang= 0.96 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) = -0.321509389303E-01 A.U. after 13 cycles NFock= 12 Conv=0.66D-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 -0.000118230 -0.000512664 -0.000914215 2 6 -0.000702167 -0.000139714 0.000453629 3 6 0.001200525 0.000108826 0.000160378 4 6 -0.000644644 0.000121279 -0.000185731 5 1 0.000088331 -0.000307984 0.000304534 6 1 -0.000183388 0.000179666 0.000225655 7 6 -0.003262790 0.003463707 0.002291469 8 6 0.000367085 0.000392768 -0.002406754 9 1 0.000241918 0.000331293 0.000004744 10 1 -0.000109705 -0.000304711 0.000241371 11 6 -0.000412381 -0.001764981 0.002744961 12 1 0.000278723 -0.000700812 0.000502013 13 1 0.000424735 -0.000418999 -0.000096099 14 6 0.002515894 -0.000995008 -0.002698868 15 1 0.001056227 0.000131924 0.000471134 16 1 -0.001121086 -0.000115192 -0.000568752 17 8 0.000247370 -0.000312712 -0.000242467 18 16 -0.000047917 0.000071503 -0.000372010 19 8 0.000181498 0.000771812 0.000085009 ------------------------------------------------------------------- Cartesian Forces: Max 0.003463707 RMS 0.001099851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004239951 RMS 0.000692668 Search for a local minimum. Step number 20 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 11 14 13 15 16 17 18 19 20 DE= 7.73D-05 DEPred=-1.39D-04 R=-5.57D-01 Trust test=-5.57D-01 RLast= 1.97D-01 DXMaxT set to 1.37D-01 ITU= -1 0 1 0 -1 0 -1 0 -1 0 -1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00277 0.00442 0.00469 0.00795 0.01180 Eigenvalues --- 0.01271 0.01425 0.01764 0.01944 0.04105 Eigenvalues --- 0.04369 0.04446 0.04855 0.04945 0.07184 Eigenvalues --- 0.07963 0.08450 0.09406 0.11549 0.11725 Eigenvalues --- 0.13100 0.14604 0.14884 0.15999 0.16017 Eigenvalues --- 0.16084 0.16311 0.18314 0.20587 0.24745 Eigenvalues --- 0.25061 0.27490 0.27556 0.28316 0.28814 Eigenvalues --- 0.29851 0.31281 0.31407 0.31459 0.31576 Eigenvalues --- 0.32830 0.35609 0.36899 0.37092 0.37233 Eigenvalues --- 0.42261 0.52091 0.69076 0.69424 0.78768 Eigenvalues --- 0.85638 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 RFO step: Lambda=-9.65600006D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.30415 0.42464 0.27121 Iteration 1 RMS(Cart)= 0.01745930 RMS(Int)= 0.00043763 Iteration 2 RMS(Cart)= 0.00048111 RMS(Int)= 0.00001910 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00001910 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86170 0.00005 -0.00031 0.00029 -0.00002 2.86168 R2 2.53637 0.00060 0.00290 -0.00199 0.00090 2.53727 R3 2.03904 0.00026 0.00120 -0.00086 0.00034 2.03938 R4 2.88463 0.00054 0.00123 -0.00096 0.00028 2.88491 R5 2.09387 0.00024 0.00047 -0.00017 0.00030 2.09417 R6 2.72805 0.00008 0.00023 0.00008 0.00031 2.72836 R7 2.81972 0.00062 0.00021 0.00028 0.00049 2.82021 R8 2.85355 -0.00055 -0.00086 -0.00011 -0.00095 2.85260 R9 2.08615 0.00021 -0.00024 0.00055 0.00032 2.08647 R10 3.55297 -0.00028 0.00678 -0.00400 0.00277 3.55574 R11 2.04614 0.00027 0.00097 -0.00066 0.00031 2.04645 R12 2.81149 -0.00223 -0.00089 -0.00344 -0.00431 2.80718 R13 2.51414 0.00374 0.00372 -0.00112 0.00260 2.51674 R14 2.52795 -0.00424 -0.00381 0.00061 -0.00320 2.52475 R15 2.04289 -0.00072 0.00155 -0.00210 -0.00055 2.04234 R16 2.04022 0.00035 0.00033 0.00028 0.00061 2.04083 R17 2.04286 0.00018 0.00030 -0.00017 0.00013 2.04299 R18 2.04474 0.00016 0.00018 -0.00013 0.00005 2.04479 R19 3.21568 0.00036 -0.00415 0.00333 -0.00082 3.21486 R20 2.75061 0.00055 -0.00010 0.00028 0.00018 2.75079 A1 2.00609 -0.00026 0.00076 -0.00062 0.00016 2.00624 A2 2.07975 -0.00007 -0.00082 -0.00009 -0.00095 2.07880 A3 2.19721 0.00032 -0.00001 0.00045 0.00040 2.19761 A4 1.89842 -0.00016 -0.00209 0.00106 -0.00103 1.89739 A5 2.00535 -0.00025 -0.00134 0.00082 -0.00053 2.00482 A6 1.85957 0.00058 0.00483 -0.00227 0.00260 1.86217 A7 1.99168 0.00040 0.00289 -0.00088 0.00201 1.99369 A8 1.89562 -0.00048 -0.00376 0.00173 -0.00204 1.89358 A9 1.80362 -0.00009 -0.00042 -0.00060 -0.00103 1.80259 A10 1.92441 -0.00029 0.00309 -0.00321 -0.00011 1.92430 A11 1.98663 0.00000 0.00135 0.00017 0.00153 1.98815 A12 1.82704 0.00064 -0.00288 0.00282 -0.00006 1.82698 A13 1.97361 0.00022 0.00136 -0.00130 0.00007 1.97367 A14 1.81422 -0.00022 -0.00253 0.00243 -0.00009 1.81413 A15 1.92429 -0.00035 -0.00118 -0.00035 -0.00154 1.92275 A16 2.02868 -0.00026 -0.00084 -0.00007 -0.00089 2.02780 A17 2.18330 0.00024 -0.00025 0.00094 0.00067 2.18396 A18 2.07116 0.00003 0.00107 -0.00079 0.00027 2.07142 A19 1.96146 0.00005 -0.00091 0.00095 0.00009 1.96154 A20 2.12837 0.00052 0.00088 0.00021 0.00106 2.12943 A21 2.19312 -0.00057 0.00014 -0.00102 -0.00092 2.19220 A22 1.95920 0.00062 0.00208 -0.00071 0.00141 1.96061 A23 2.14045 -0.00002 0.00014 -0.00006 0.00002 2.14047 A24 2.18344 -0.00060 -0.00228 0.00094 -0.00140 2.18204 A25 2.15984 -0.00038 -0.00054 0.00034 -0.00018 2.15965 A26 2.15687 -0.00027 0.00009 -0.00084 -0.00073 2.15614 A27 1.96640 0.00065 0.00027 0.00059 0.00088 1.96728 A28 2.15776 0.00005 -0.00031 0.00025 -0.00003 2.15773 A29 2.15578 -0.00017 -0.00070 -0.00002 -0.00069 2.15510 A30 1.96951 0.00012 0.00070 0.00006 0.00080 1.97030 A31 2.03427 0.00002 0.00313 -0.00216 0.00104 2.03531 A32 1.69264 -0.00023 -0.00071 -0.00029 -0.00095 1.69169 A33 1.87054 -0.00005 0.00002 -0.00007 -0.00006 1.87048 A34 1.93099 0.00039 0.00486 -0.00133 0.00351 1.93450 D1 -0.92668 0.00006 -0.00120 -0.00071 -0.00191 -0.92859 D2 3.09965 -0.00014 -0.00225 -0.00109 -0.00333 3.09632 D3 1.11379 -0.00027 -0.00410 0.00065 -0.00344 1.11035 D4 2.23193 0.00026 -0.00068 0.01452 0.01382 2.24576 D5 -0.02492 0.00006 -0.00173 0.01413 0.01240 -0.01252 D6 -2.01078 -0.00007 -0.00358 0.01587 0.01229 -1.99849 D7 0.03407 0.00003 -0.00018 0.00321 0.00302 0.03709 D8 -3.11807 0.00013 -0.00032 0.01296 0.01264 -3.10543 D9 -3.12587 -0.00019 -0.00075 -0.01321 -0.01396 -3.13984 D10 0.00517 -0.00009 -0.00089 -0.00345 -0.00434 0.00083 D11 0.88273 0.00023 0.00900 -0.00872 0.00029 0.88301 D12 -2.23671 -0.00004 -0.00274 -0.01513 -0.01786 -2.25457 D13 -3.13605 0.00007 0.00771 -0.00740 0.00031 -3.13575 D14 0.02770 -0.00020 -0.00403 -0.01381 -0.01785 0.00985 D15 -1.13459 -0.00012 0.00641 -0.00753 -0.00114 -1.13573 D16 2.02916 -0.00039 -0.00533 -0.01394 -0.01929 2.00987 D17 -1.04813 -0.00010 0.01431 -0.01076 0.00352 -1.04461 D18 0.99421 -0.00022 0.01251 -0.00985 0.00266 0.99686 D19 3.11528 -0.00003 0.01382 -0.01036 0.00345 3.11872 D20 0.88560 -0.00004 -0.00396 0.00149 -0.00246 0.88313 D21 -2.24616 -0.00013 -0.00383 -0.00762 -0.01143 -2.25759 D22 3.12486 0.00001 0.00168 -0.00289 -0.00121 3.12365 D23 -0.00689 -0.00008 0.00182 -0.01200 -0.01018 -0.01708 D24 -1.05595 0.00001 -0.00092 -0.00134 -0.00228 -1.05823 D25 2.09548 -0.00008 -0.00079 -0.01045 -0.01125 2.08423 D26 -0.86713 -0.00030 0.01097 -0.01128 -0.00031 -0.86744 D27 2.26030 0.00009 0.02486 0.00080 0.02564 2.28594 D28 -3.11350 -0.00024 0.00538 -0.00774 -0.00235 -3.11584 D29 0.01393 0.00015 0.01928 0.00433 0.02360 0.03754 D30 1.08272 0.00020 0.00769 -0.00817 -0.00047 1.08226 D31 -2.07303 0.00059 0.02158 0.00390 0.02548 -2.04755 D32 0.93480 -0.00004 0.00976 -0.00729 0.00248 0.93728 D33 2.92750 0.00027 0.01474 -0.00886 0.00589 2.93339 D34 -1.08484 0.00011 0.00852 -0.00586 0.00266 -1.08218 D35 0.90787 0.00042 0.01350 -0.00743 0.00607 0.91393 D36 3.07815 0.00016 0.00899 -0.00556 0.00343 3.08158 D37 -1.21233 0.00047 0.01397 -0.00714 0.00684 -1.20549 D38 -0.00806 0.00016 -0.01367 0.01416 0.00049 -0.00756 D39 -3.13507 -0.00025 -0.02795 0.00175 -0.02621 3.12191 D40 3.11040 0.00046 -0.00141 0.02087 0.01946 3.12985 D41 -0.01662 0.00006 -0.01569 0.00846 -0.00724 -0.02386 D42 0.02883 -0.00082 -0.05091 0.00526 -0.04565 -0.01683 D43 -3.09362 -0.00090 -0.03719 -0.01552 -0.05272 3.13685 D44 -3.08755 -0.00114 -0.06426 -0.00206 -0.06632 3.12932 D45 0.07319 -0.00122 -0.05055 -0.02284 -0.07338 -0.00019 D46 0.00457 -0.00004 0.00619 -0.01377 -0.00758 -0.00301 D47 3.13153 -0.00039 -0.00445 -0.00549 -0.00995 3.12158 D48 3.13014 0.00041 0.02188 -0.00013 0.02175 -3.13129 D49 -0.02609 0.00006 0.01123 0.00815 0.01939 -0.00670 D50 0.06683 -0.00002 -0.01558 0.01222 -0.00336 0.06348 D51 -1.87652 0.00003 -0.01663 0.01280 -0.00383 -1.88035 Item Value Threshold Converged? Maximum Force 0.004240 0.000450 NO RMS Force 0.000693 0.000300 NO Maximum Displacement 0.103933 0.001800 NO RMS Displacement 0.017456 0.001200 NO Predicted change in Energy=-1.860250D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.942943 0.353671 1.338611 2 6 0 -0.474806 0.223095 0.991130 3 6 0 -1.412940 2.689487 1.090774 4 6 0 -2.398105 1.614826 1.409812 5 1 0 -2.517405 -0.538656 1.534570 6 1 0 -3.408715 1.898516 1.676143 7 6 0 -0.202559 1.009649 -0.288640 8 6 0 -0.728052 2.397512 -0.222375 9 1 0 -1.831132 3.709983 1.143379 10 1 0 -0.089905 -0.816005 0.976909 11 6 0 -0.610120 3.309134 -1.191932 12 1 0 -0.992913 4.317118 -1.117902 13 1 0 -0.107724 3.121606 -2.129345 14 6 0 0.434410 0.470492 -1.326558 15 1 0 0.813783 -0.541816 -1.336136 16 1 0 0.636140 1.004274 -2.245917 17 8 0 0.262958 0.835321 2.070671 18 16 0 -0.048781 2.480768 2.369834 19 8 0 1.071344 3.306147 1.942045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514338 0.000000 3 C 2.407979 2.640665 0.000000 4 C 1.342667 2.410661 1.492391 0.000000 5 H 1.079191 2.246731 3.440597 2.160390 0.000000 6 H 2.156145 3.447332 2.225177 1.082934 2.598901 7 C 2.471273 1.526630 2.487903 2.841021 3.328642 8 C 2.844279 2.502962 1.509530 2.462866 3.861311 9 H 3.363844 3.744488 1.104113 2.186807 4.321451 10 H 2.220973 1.108188 3.748581 3.379960 2.506125 11 C 4.112764 3.782553 2.497846 3.582826 5.086948 12 H 4.758774 4.634380 2.775583 3.958066 5.739184 13 H 4.801689 4.274750 3.501355 4.476814 5.712124 14 C 3.573315 2.501911 3.765652 4.101264 4.232924 15 H 3.944072 2.767981 4.614056 4.744213 4.397474 16 H 4.463608 3.510402 4.262885 4.789966 5.159221 17 O 2.373583 1.443788 2.684541 2.850547 3.147321 18 S 3.029161 2.679442 1.881618 2.681571 3.988571 19 O 4.262297 3.577713 2.697517 3.896270 5.275194 6 7 8 9 10 6 H 0.000000 7 C 3.863922 0.000000 8 C 3.322548 1.485495 0.000000 9 H 2.460492 3.463341 2.191951 0.000000 10 H 4.344198 2.224257 3.488869 4.852232 0.000000 11 C 4.248275 2.503931 1.336041 2.665564 4.689485 12 H 4.415023 3.500241 2.134715 2.486889 5.617171 13 H 5.184037 2.803132 2.132055 3.745270 5.015368 14 C 5.081838 1.331801 2.506780 4.661285 2.689970 15 H 5.732237 2.130081 3.501053 5.587608 2.498401 16 H 5.704655 2.129408 2.810135 4.989552 3.771892 17 O 3.842814 2.411108 2.946286 3.675427 2.011891 18 S 3.479854 3.042256 2.681024 2.488360 3.579196 19 O 4.703516 3.445676 2.957729 3.037321 4.390003 11 12 13 14 15 11 C 0.000000 12 H 1.080761 0.000000 13 H 1.079959 1.798841 0.000000 14 C 3.027714 4.108202 2.822549 0.000000 15 H 4.108298 5.188547 3.859925 1.081103 0.000000 16 H 2.824257 3.860204 2.247225 1.082054 1.802680 17 O 4.186478 4.885399 4.796315 3.421061 3.715676 18 S 3.699658 4.053131 4.544971 4.235327 4.859449 19 O 3.556564 3.827074 4.242697 4.373830 5.061584 16 17 18 19 16 H 0.000000 17 O 4.335982 0.000000 18 S 4.894314 1.701228 0.000000 19 O 4.798651 2.602886 1.455655 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 -0.135763 -1.910375 0.861909 2 6 0 -0.454603 -1.404177 -0.529249 3 6 0 0.454347 0.404174 1.166861 4 6 0 0.348886 -0.984048 1.704399 5 1 0 -0.279375 -2.956297 1.085686 6 1 0 0.660522 -1.171535 2.724437 7 6 0 -1.375005 -0.192018 -0.410379 8 6 0 -0.853880 0.822971 0.540895 9 1 0 0.840043 1.138272 1.895835 10 1 0 -0.811869 -2.178887 -1.236543 11 6 0 -1.445663 1.987981 0.819370 12 1 0 -1.042914 2.716090 1.509076 13 1 0 -2.371890 2.309918 0.366853 14 6 0 -2.511760 -0.098718 -1.097966 15 1 0 -2.855646 -0.853375 -1.791521 16 1 0 -3.183497 0.746756 -1.028797 17 8 0 0.795152 -0.974969 -1.110984 18 16 0 1.631026 0.261492 -0.294494 19 8 0 1.553456 1.513773 -1.032537 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3581068 1.1204645 0.9687753 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8428429718 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\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\exo\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.005076 -0.002714 0.000361 Ang= -0.66 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) = -0.323370788852E-01 A.U. after 13 cycles NFock= 12 Conv=0.70D-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 0.000137723 0.000025228 0.000320219 2 6 -0.000010436 0.000132188 -0.000076992 3 6 0.000555307 -0.000109632 0.000308041 4 6 -0.000135700 -0.000103264 0.000245729 5 1 -0.000036276 -0.000200013 -0.000231494 6 1 -0.000156384 0.000086255 -0.000169218 7 6 -0.001398325 0.001345580 0.001203244 8 6 0.000291140 0.000236440 -0.000760432 9 1 0.000152376 0.000155775 0.000003262 10 1 -0.000144337 -0.000199440 0.000087059 11 6 -0.000464896 -0.000219664 0.000800988 12 1 0.000064214 -0.000505241 0.000303425 13 1 0.000280567 -0.000292942 -0.000150704 14 6 0.000990687 -0.000746024 -0.001653261 15 1 -0.000048272 -0.000091043 0.000063891 16 1 0.000103763 0.000182424 0.000048581 17 8 0.000098246 -0.000347465 0.000209599 18 16 -0.000309830 0.000126266 -0.000600693 19 8 0.000030431 0.000524575 0.000048758 ------------------------------------------------------------------- Cartesian Forces: Max 0.001653261 RMS 0.000487686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001966174 RMS 0.000290680 Search for a local minimum. Step number 21 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 12 11 14 13 15 16 17 18 19 20 21 DE= -1.86D-04 DEPred=-1.86D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.46D-01 DXNew= 2.3007D-01 4.3706D-01 Trust test= 1.00D+00 RLast= 1.46D-01 DXMaxT set to 2.30D-01 ITU= 1 -1 0 1 0 -1 0 -1 0 -1 0 -1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00352 0.00444 0.00600 0.01086 0.01167 Eigenvalues --- 0.01395 0.01527 0.01814 0.01981 0.04055 Eigenvalues --- 0.04329 0.04435 0.04874 0.04951 0.07180 Eigenvalues --- 0.07990 0.08447 0.09407 0.11559 0.11687 Eigenvalues --- 0.13241 0.14559 0.14891 0.15988 0.16010 Eigenvalues --- 0.16083 0.16289 0.18256 0.20594 0.24713 Eigenvalues --- 0.25073 0.27431 0.27514 0.28352 0.28815 Eigenvalues --- 0.29791 0.31322 0.31452 0.31501 0.31578 Eigenvalues --- 0.32907 0.35112 0.37019 0.37146 0.37234 Eigenvalues --- 0.42982 0.51865 0.67646 0.69098 0.82560 Eigenvalues --- 0.85668 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 RFO step: Lambda=-1.28039880D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.87262 0.02110 0.02291 0.08336 Iteration 1 RMS(Cart)= 0.00264780 RMS(Int)= 0.00000843 Iteration 2 RMS(Cart)= 0.00000782 RMS(Int)= 0.00000363 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000363 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86168 -0.00006 -0.00005 -0.00002 -0.00007 2.86161 R2 2.53727 0.00008 0.00048 -0.00044 0.00004 2.53731 R3 2.03938 0.00014 0.00019 0.00012 0.00031 2.03969 R4 2.88491 0.00024 0.00021 -0.00015 0.00006 2.88498 R5 2.09417 0.00014 0.00005 0.00030 0.00035 2.09452 R6 2.72836 0.00023 -0.00001 0.00121 0.00120 2.72956 R7 2.82021 0.00026 0.00002 0.00053 0.00055 2.82076 R8 2.85260 -0.00012 -0.00003 -0.00001 -0.00004 2.85256 R9 2.08647 0.00009 -0.00006 0.00039 0.00033 2.08680 R10 3.55574 -0.00059 0.00098 -0.00108 -0.00010 3.55564 R11 2.04645 0.00013 0.00015 0.00009 0.00025 2.04669 R12 2.80718 -0.00068 0.00033 -0.00227 -0.00193 2.80524 R13 2.51674 0.00197 0.00038 0.00162 0.00200 2.51874 R14 2.52475 -0.00140 -0.00044 -0.00035 -0.00079 2.52396 R15 2.04234 -0.00047 0.00045 -0.00188 -0.00144 2.04091 R16 2.04083 0.00031 -0.00005 0.00097 0.00092 2.04175 R17 2.04299 0.00007 0.00005 -0.00018 -0.00013 2.04286 R18 2.04479 0.00007 0.00003 -0.00014 -0.00011 2.04468 R19 3.21486 0.00041 -0.00061 -0.00022 -0.00084 3.21402 R20 2.75079 0.00031 -0.00005 0.00038 0.00033 2.75112 A1 2.00624 -0.00004 0.00012 0.00012 0.00024 2.00649 A2 2.07880 -0.00010 -0.00001 -0.00087 -0.00089 2.07791 A3 2.19761 0.00015 -0.00009 0.00091 0.00082 2.19843 A4 1.89739 0.00000 -0.00033 0.00007 -0.00026 1.89713 A5 2.00482 -0.00018 -0.00014 -0.00137 -0.00151 2.00331 A6 1.86217 0.00012 0.00057 0.00090 0.00147 1.86364 A7 1.99369 0.00013 0.00030 0.00090 0.00120 1.99489 A8 1.89358 -0.00013 -0.00042 -0.00059 -0.00102 1.89256 A9 1.80259 0.00005 0.00005 0.00014 0.00019 1.80277 A10 1.92430 -0.00008 0.00053 -0.00026 0.00028 1.92458 A11 1.98815 0.00001 0.00004 0.00127 0.00131 1.98947 A12 1.82698 0.00026 -0.00052 0.00097 0.00045 1.82744 A13 1.97367 0.00005 0.00027 -0.00062 -0.00035 1.97332 A14 1.81413 -0.00005 -0.00042 -0.00006 -0.00048 1.81365 A15 1.92275 -0.00017 -0.00002 -0.00134 -0.00136 1.92139 A16 2.02780 -0.00009 -0.00005 -0.00068 -0.00072 2.02708 A17 2.18396 0.00011 -0.00016 0.00093 0.00077 2.18474 A18 2.07142 -0.00002 0.00020 -0.00026 -0.00006 2.07137 A19 1.96154 -0.00004 -0.00015 -0.00020 -0.00034 1.96120 A20 2.12943 0.00020 0.00003 0.00064 0.00066 2.13009 A21 2.19220 -0.00016 0.00011 -0.00042 -0.00032 2.19189 A22 1.96061 0.00022 0.00022 0.00043 0.00066 1.96127 A23 2.14047 -0.00008 0.00003 -0.00038 -0.00035 2.14013 A24 2.18204 -0.00013 -0.00028 -0.00002 -0.00029 2.18175 A25 2.15965 -0.00029 0.00000 -0.00252 -0.00251 2.15714 A26 2.15614 -0.00015 0.00022 -0.00087 -0.00065 2.15549 A27 1.96728 0.00044 -0.00025 0.00338 0.00314 1.97042 A28 2.15773 -0.00004 -0.00006 -0.00060 -0.00065 2.15708 A29 2.15510 -0.00010 -0.00007 -0.00081 -0.00086 2.15424 A30 1.97030 0.00014 0.00004 0.00146 0.00152 1.97183 A31 2.03531 -0.00018 0.00051 -0.00053 -0.00001 2.03530 A32 1.69169 0.00001 -0.00007 0.00005 -0.00001 1.69168 A33 1.87048 -0.00011 0.00009 -0.00081 -0.00072 1.86975 A34 1.93450 0.00031 0.00039 0.00488 0.00526 1.93976 D1 -0.92859 0.00005 -0.00014 0.00056 0.00042 -0.92817 D2 3.09632 0.00001 -0.00015 0.00039 0.00023 3.09655 D3 1.11035 -0.00003 -0.00050 0.00037 -0.00013 1.11023 D4 2.24576 -0.00008 -0.00094 -0.00446 -0.00540 2.24036 D5 -0.01252 -0.00012 -0.00095 -0.00463 -0.00559 -0.01810 D6 -1.99849 -0.00016 -0.00130 -0.00465 -0.00595 -2.00443 D7 0.03709 -0.00005 -0.00018 -0.00140 -0.00158 0.03551 D8 -3.10543 -0.00014 -0.00071 -0.00343 -0.00413 -3.10956 D9 -3.13984 0.00009 0.00069 0.00398 0.00467 -3.13517 D10 0.00083 -0.00001 0.00016 0.00195 0.00211 0.00294 D11 0.88301 0.00007 0.00157 0.00072 0.00229 0.88531 D12 -2.25457 0.00001 0.00101 -0.00578 -0.00477 -2.25934 D13 -3.13575 -0.00006 0.00135 -0.00036 0.00098 -3.13476 D14 0.00985 -0.00012 0.00079 -0.00686 -0.00607 0.00378 D15 -1.13573 -0.00001 0.00130 -0.00006 0.00124 -1.13449 D16 2.00987 -0.00007 0.00074 -0.00656 -0.00582 2.00405 D17 -1.04461 -0.00009 0.00211 0.00140 0.00350 -1.04111 D18 0.99686 -0.00008 0.00181 0.00165 0.00345 1.00032 D19 3.11872 0.00003 0.00198 0.00248 0.00445 3.12317 D20 0.88313 -0.00001 -0.00054 0.00093 0.00039 0.88353 D21 -2.25759 0.00008 -0.00005 0.00282 0.00277 -2.25482 D22 3.12365 -0.00001 0.00032 0.00091 0.00123 3.12488 D23 -0.01708 0.00008 0.00081 0.00279 0.00361 -0.01347 D24 -1.05823 -0.00004 -0.00002 0.00062 0.00060 -1.05763 D25 2.08423 0.00005 0.00047 0.00251 0.00298 2.08720 D26 -0.86744 -0.00003 0.00195 -0.00005 0.00190 -0.86554 D27 2.28594 -0.00003 0.00239 -0.00259 -0.00020 2.28574 D28 -3.11584 -0.00001 0.00122 -0.00106 0.00017 -3.11567 D29 0.03754 -0.00002 0.00167 -0.00360 -0.00194 0.03560 D30 1.08226 0.00020 0.00137 0.00093 0.00230 1.08455 D31 -2.04755 0.00020 0.00181 -0.00162 0.00019 -2.04736 D32 0.93728 -0.00006 0.00141 0.00101 0.00242 0.93970 D33 2.93339 0.00025 0.00183 0.00608 0.00791 2.94130 D34 -1.08218 -0.00005 0.00119 0.00093 0.00213 -1.08005 D35 0.91393 0.00026 0.00162 0.00600 0.00762 0.92155 D36 3.08158 0.00002 0.00113 0.00239 0.00353 3.08511 D37 -1.20549 0.00032 0.00155 0.00746 0.00902 -1.19648 D38 -0.00756 0.00002 -0.00243 -0.00077 -0.00320 -0.01076 D39 3.12191 0.00002 -0.00287 0.00184 -0.00104 3.12087 D40 3.12985 0.00008 -0.00184 0.00600 0.00416 3.13401 D41 -0.02386 0.00008 -0.00229 0.00861 0.00632 -0.01754 D42 -0.01683 0.00007 0.00008 0.00915 0.00924 -0.00759 D43 3.13685 0.00017 0.00376 0.00353 0.00729 -3.13905 D44 3.12932 0.00001 -0.00056 0.00177 0.00121 3.13053 D45 -0.00019 0.00011 0.00312 -0.00385 -0.00073 -0.00092 D46 -0.00301 0.00003 0.00187 -0.00158 0.00029 -0.00272 D47 3.12158 -0.00008 0.00060 -0.00209 -0.00149 3.12009 D48 -3.13129 0.00002 0.00236 -0.00445 -0.00210 -3.13338 D49 -0.00670 -0.00008 0.00109 -0.00496 -0.00387 -0.01057 D50 0.06348 0.00006 -0.00230 -0.00168 -0.00398 0.05950 D51 -1.88035 0.00008 -0.00248 -0.00216 -0.00465 -1.88500 Item Value Threshold Converged? Maximum Force 0.001966 0.000450 NO RMS Force 0.000291 0.000300 YES Maximum Displacement 0.014902 0.001800 NO RMS Displacement 0.002647 0.001200 NO Predicted change in Energy=-1.390621D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.942982 0.353796 1.340549 2 6 0 -0.475446 0.222765 0.990875 3 6 0 -1.412358 2.689011 1.090983 4 6 0 -2.398298 1.614957 1.411041 5 1 0 -2.517756 -0.539280 1.533052 6 1 0 -3.409426 1.899430 1.675094 7 6 0 -0.205488 1.008391 -0.289990 8 6 0 -0.727948 2.396230 -0.222215 9 1 0 -1.828421 3.710563 1.143645 10 1 0 -0.092104 -0.817120 0.977469 11 6 0 -0.610234 3.307410 -1.191638 12 1 0 -0.993221 4.314316 -1.115056 13 1 0 -0.106712 3.119330 -2.128898 14 6 0 0.434767 0.470481 -1.327891 15 1 0 0.810948 -0.542930 -1.338696 16 1 0 0.639958 1.006983 -2.244830 17 8 0 0.266208 0.836228 2.067894 18 16 0 -0.047288 2.480525 2.369027 19 8 0 1.068336 3.314032 1.944657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514300 0.000000 3 C 2.407711 2.640112 0.000000 4 C 1.342687 2.410830 1.492684 0.000000 5 H 1.079356 2.246264 3.440813 2.160994 0.000000 6 H 2.156702 3.447840 2.225512 1.083064 2.600492 7 C 2.471039 1.526663 2.487590 2.840748 3.326463 8 C 2.844305 2.501858 1.509512 2.463328 3.860258 9 H 3.364487 3.744144 1.104287 2.188110 4.322960 10 H 2.220050 1.108373 3.748187 3.379573 2.503928 11 C 4.112423 3.781081 2.497235 3.582669 5.085234 12 H 4.755813 4.630748 2.771985 3.954991 5.735336 13 H 4.801783 4.273060 3.501074 4.477240 5.710380 14 C 3.576013 2.503303 3.766257 4.103393 4.233438 15 H 3.945453 2.769115 4.614311 4.745186 4.396273 16 H 4.466897 3.511255 4.262495 4.792288 5.160860 17 O 2.375351 1.444422 2.684165 2.852625 3.150958 18 S 3.028927 2.679571 1.881563 2.682200 3.990150 19 O 4.265674 3.584535 2.696897 3.897327 5.279914 6 7 8 9 10 6 H 0.000000 7 C 3.862736 0.000000 8 C 3.322186 1.484472 0.000000 9 H 2.462157 3.462795 2.191822 0.000000 10 H 4.344071 2.225264 3.488432 4.852043 0.000000 11 C 4.246886 2.502455 1.335623 2.664593 4.688842 12 H 4.410744 3.497199 2.132273 2.482701 5.614473 13 H 5.183284 2.801322 2.131724 3.744779 5.014516 14 C 5.083073 1.332858 2.506578 4.661398 2.692618 15 H 5.732330 2.130615 3.500485 5.587529 2.501060 16 H 5.706117 2.129831 2.809296 4.988386 3.774450 17 O 3.846424 2.410757 2.943900 3.674711 2.012703 18 S 3.481837 3.043448 2.680474 2.487366 3.579512 19 O 4.703628 3.454310 2.960461 3.031510 4.398692 11 12 13 14 15 11 C 0.000000 12 H 1.080001 0.000000 13 H 1.080446 1.800489 0.000000 14 C 3.026344 4.106033 2.819789 0.000000 15 H 4.106885 5.186316 3.857288 1.081033 0.000000 16 H 2.822084 3.857734 2.243428 1.081996 1.803482 17 O 4.183233 4.880002 4.792148 3.419581 3.715329 18 S 3.698511 4.049249 4.543449 4.235546 4.860561 19 O 3.557245 3.822621 4.244113 4.381411 5.071766 16 17 18 19 16 H 0.000000 17 O 4.332254 0.000000 18 S 4.891963 1.700786 0.000000 19 O 4.801852 2.607318 1.455829 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 -0.143179 -1.911664 0.859568 2 6 0 -0.462118 -1.402112 -0.530302 3 6 0 0.456665 0.399846 1.166454 4 6 0 0.345614 -0.988553 1.703224 5 1 0 -0.295420 -2.956717 1.082496 6 1 0 0.654712 -1.177506 2.723902 7 6 0 -1.377906 -0.186780 -0.407816 8 6 0 -0.849984 0.825003 0.541526 9 1 0 0.846689 1.132801 1.894538 10 1 0 -0.822976 -2.175709 -1.237281 11 6 0 -1.435950 1.992093 0.821583 12 1 0 -1.027406 2.715506 1.511632 13 1 0 -2.360700 2.319000 0.368447 14 6 0 -2.513798 -0.084820 -1.097643 15 1 0 -2.863257 -0.838594 -1.789261 16 1 0 -3.177977 0.766639 -1.029838 17 8 0 0.787804 -0.975134 -1.114888 18 16 0 1.631392 0.253925 -0.296080 19 8 0 1.565696 1.511849 -1.025977 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3583619 1.1199863 0.9680736 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8154954271 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\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\exo\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000895 -0.000164 0.002368 Ang= -0.29 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) = -0.323534750714E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-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 0.000045969 0.000034129 0.000077334 2 6 0.000006909 0.000030028 0.000009311 3 6 0.000483412 -0.000099309 0.000462273 4 6 0.000001979 0.000052517 0.000102895 5 1 -0.000012643 -0.000068583 -0.000054936 6 1 -0.000037462 0.000038344 -0.000093387 7 6 0.000018067 0.000416984 0.000558043 8 6 -0.000198002 0.000075771 -0.000480607 9 1 0.000043346 0.000017933 -0.000003154 10 1 -0.000052971 -0.000032618 0.000043870 11 6 -0.000137367 -0.000082233 0.000365119 12 1 0.000019156 -0.000031137 0.000057737 13 1 0.000070669 -0.000128614 -0.000014179 14 6 0.000127006 -0.000344203 -0.000593059 15 1 0.000043236 -0.000024415 0.000065434 16 1 0.000054334 0.000097721 0.000018097 17 8 -0.000075069 -0.000507735 -0.000155609 18 16 -0.000315406 0.000389351 -0.000351854 19 8 -0.000085163 0.000166068 -0.000013326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000593059 RMS 0.000215972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000613977 RMS 0.000115443 Search for a local minimum. Step number 22 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 12 11 14 13 15 16 17 18 19 20 21 22 DE= -1.64D-05 DEPred=-1.39D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-02 DXNew= 3.8692D-01 9.0100D-02 Trust test= 1.18D+00 RLast= 3.00D-02 DXMaxT set to 2.30D-01 ITU= 1 1 -1 0 1 0 -1 0 -1 0 -1 0 -1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00369 0.00447 0.00673 0.01057 0.01180 Eigenvalues --- 0.01264 0.01531 0.01837 0.01994 0.04083 Eigenvalues --- 0.04420 0.04580 0.04881 0.04961 0.06815 Eigenvalues --- 0.07940 0.08453 0.09153 0.11267 0.11657 Eigenvalues --- 0.12787 0.14266 0.14956 0.15966 0.16010 Eigenvalues --- 0.16088 0.16189 0.18181 0.20587 0.24604 Eigenvalues --- 0.25084 0.27371 0.27548 0.28418 0.29046 Eigenvalues --- 0.29913 0.31268 0.31459 0.31481 0.31579 Eigenvalues --- 0.33217 0.34768 0.36950 0.37103 0.37233 Eigenvalues --- 0.44377 0.50378 0.65276 0.69293 0.74902 Eigenvalues --- 0.85662 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-2.94807978D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.25481 -0.17144 -0.02737 -0.04165 -0.01434 Iteration 1 RMS(Cart)= 0.00336570 RMS(Int)= 0.00000736 Iteration 2 RMS(Cart)= 0.00000812 RMS(Int)= 0.00000521 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000521 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86161 -0.00002 0.00000 0.00044 0.00045 2.86206 R2 2.53731 0.00005 -0.00012 -0.00021 -0.00033 2.53698 R3 2.03969 0.00005 0.00002 0.00010 0.00012 2.03981 R4 2.88498 0.00004 -0.00005 -0.00011 -0.00016 2.88482 R5 2.09452 0.00001 0.00008 0.00007 0.00015 2.09467 R6 2.72956 -0.00017 0.00031 -0.00047 -0.00016 2.72940 R7 2.82076 -0.00001 0.00017 -0.00032 -0.00014 2.82062 R8 2.85256 -0.00001 -0.00002 0.00035 0.00033 2.85289 R9 2.08680 0.00000 0.00013 0.00014 0.00027 2.08707 R10 3.55564 -0.00056 -0.00029 -0.00168 -0.00196 3.55367 R11 2.04669 0.00002 0.00002 0.00000 0.00002 2.04671 R12 2.80524 -0.00004 -0.00080 -0.00022 -0.00101 2.80423 R13 2.51874 0.00061 0.00045 0.00118 0.00163 2.52037 R14 2.52396 -0.00047 -0.00021 -0.00085 -0.00106 2.52291 R15 2.04091 -0.00003 -0.00051 -0.00058 -0.00110 2.03981 R16 2.04175 0.00007 0.00025 0.00044 0.00070 2.04244 R17 2.04286 0.00004 -0.00004 -0.00001 -0.00005 2.04280 R18 2.04468 0.00004 -0.00004 0.00003 0.00000 2.04467 R19 3.21402 0.00044 0.00004 0.00111 0.00114 3.21516 R20 2.75112 0.00003 0.00010 0.00015 0.00026 2.75138 A1 2.00649 -0.00001 0.00002 0.00042 0.00043 2.00692 A2 2.07791 -0.00003 -0.00024 -0.00071 -0.00096 2.07696 A3 2.19843 0.00004 0.00024 0.00029 0.00052 2.19896 A4 1.89713 0.00003 -0.00001 0.00126 0.00125 1.89839 A5 2.00331 -0.00004 -0.00032 -0.00079 -0.00111 2.00220 A6 1.86364 0.00002 0.00023 0.00032 0.00056 1.86420 A7 1.99489 0.00004 0.00026 0.00052 0.00078 1.99568 A8 1.89256 -0.00007 -0.00015 -0.00174 -0.00188 1.89067 A9 1.80277 0.00002 -0.00001 0.00022 0.00021 1.80298 A10 1.92458 -0.00004 -0.00018 -0.00127 -0.00145 1.92313 A11 1.98947 -0.00001 0.00036 0.00040 0.00076 1.99023 A12 1.82744 0.00011 0.00033 0.00074 0.00107 1.82851 A13 1.97332 0.00001 -0.00018 -0.00057 -0.00075 1.97257 A14 1.81365 0.00000 0.00007 0.00140 0.00146 1.81511 A15 1.92139 -0.00007 -0.00039 -0.00050 -0.00089 1.92050 A16 2.02708 0.00000 -0.00020 -0.00067 -0.00087 2.02620 A17 2.18474 0.00004 0.00027 0.00083 0.00109 2.18583 A18 2.07137 -0.00004 -0.00007 -0.00019 -0.00026 2.07111 A19 1.96120 -0.00003 -0.00001 -0.00015 -0.00018 1.96102 A20 2.13009 0.00003 0.00019 0.00011 0.00029 2.13038 A21 2.19189 0.00000 -0.00017 0.00007 -0.00012 2.19177 A22 1.96127 0.00005 0.00013 0.00005 0.00015 1.96142 A23 2.14013 -0.00007 -0.00009 -0.00044 -0.00055 2.13957 A24 2.18175 0.00001 -0.00003 0.00032 0.00028 2.18203 A25 2.15714 0.00002 -0.00060 -0.00012 -0.00073 2.15642 A26 2.15549 -0.00014 -0.00021 -0.00143 -0.00165 2.15385 A27 1.97042 0.00012 0.00082 0.00158 0.00240 1.97282 A28 2.15708 -0.00003 -0.00014 -0.00049 -0.00064 2.15644 A29 2.15424 -0.00005 -0.00023 -0.00074 -0.00097 2.15326 A30 1.97183 0.00008 0.00040 0.00119 0.00159 1.97342 A31 2.03530 -0.00007 -0.00014 -0.00074 -0.00088 2.03442 A32 1.69168 0.00000 -0.00004 0.00018 0.00013 1.69181 A33 1.86975 -0.00012 -0.00018 -0.00079 -0.00097 1.86878 A34 1.93976 0.00015 0.00126 0.00233 0.00360 1.94336 D1 -0.92817 0.00002 0.00001 -0.00132 -0.00131 -0.92948 D2 3.09655 -0.00002 -0.00008 -0.00249 -0.00257 3.09399 D3 1.11023 -0.00004 -0.00005 -0.00254 -0.00259 1.10764 D4 2.24036 -0.00001 0.00000 -0.00123 -0.00123 2.23912 D5 -0.01810 -0.00005 -0.00009 -0.00240 -0.00249 -0.02059 D6 -2.00443 -0.00007 -0.00006 -0.00245 -0.00251 -2.00694 D7 0.03551 -0.00002 -0.00009 0.00421 0.00411 0.03962 D8 -3.10956 -0.00006 0.00020 -0.00354 -0.00335 -3.11291 D9 -3.13517 0.00001 -0.00009 0.00409 0.00400 -3.13117 D10 0.00294 -0.00003 0.00020 -0.00366 -0.00346 -0.00052 D11 0.88531 -0.00006 -0.00007 -0.00762 -0.00769 0.87762 D12 -2.25934 0.00000 -0.00263 0.00282 0.00018 -2.25915 D13 -3.13476 -0.00006 -0.00031 -0.00718 -0.00749 3.14094 D14 0.00378 -0.00001 -0.00287 0.00326 0.00039 0.00417 D15 -1.13449 -0.00005 -0.00026 -0.00774 -0.00800 -1.14249 D16 2.00405 0.00000 -0.00282 0.00270 -0.00013 2.00393 D17 -1.04111 0.00000 0.00010 -0.00209 -0.00199 -1.04311 D18 1.00032 0.00000 0.00014 -0.00132 -0.00119 0.99912 D19 3.12317 0.00002 0.00036 -0.00145 -0.00108 3.12209 D20 0.88353 0.00001 0.00017 -0.00093 -0.00077 0.88276 D21 -2.25482 0.00005 -0.00010 0.00628 0.00618 -2.24865 D22 3.12488 -0.00002 0.00006 -0.00247 -0.00241 3.12247 D23 -0.01347 0.00002 -0.00021 0.00475 0.00453 -0.00894 D24 -1.05763 -0.00003 0.00000 -0.00237 -0.00236 -1.05999 D25 2.08720 0.00001 -0.00027 0.00485 0.00458 2.09179 D26 -0.86554 -0.00006 -0.00038 -0.00802 -0.00840 -0.87394 D27 2.28574 -0.00002 0.00042 -0.00032 0.00009 2.28583 D28 -3.11567 -0.00002 -0.00057 -0.00703 -0.00760 -3.12328 D29 0.03560 0.00003 0.00023 0.00067 0.00090 0.03650 D30 1.08455 0.00005 -0.00005 -0.00700 -0.00705 1.07750 D31 -2.04736 0.00010 0.00075 0.00070 0.00145 -2.04591 D32 0.93970 -0.00003 0.00008 -0.00163 -0.00154 0.93815 D33 2.94130 0.00009 0.00138 0.00075 0.00213 2.94343 D34 -1.08005 -0.00003 0.00012 -0.00109 -0.00097 -1.08102 D35 0.92155 0.00009 0.00142 0.00129 0.00271 0.92426 D36 3.08511 -0.00001 0.00050 -0.00097 -0.00048 3.08463 D37 -1.19648 0.00011 0.00180 0.00141 0.00320 -1.19328 D38 -0.01076 0.00009 0.00028 0.01099 0.01126 0.00050 D39 3.12087 0.00004 -0.00055 0.00307 0.00252 3.12339 D40 3.13401 0.00003 0.00295 0.00011 0.00306 3.13707 D41 -0.01754 -0.00001 0.00212 -0.00781 -0.00569 -0.02323 D42 -0.00759 -0.00008 0.00301 -0.00761 -0.00461 -0.01220 D43 -3.13905 0.00004 0.00094 -0.00269 -0.00175 -3.14079 D44 3.13053 -0.00002 0.00010 0.00425 0.00435 3.13488 D45 -0.00092 0.00010 -0.00197 0.00918 0.00721 0.00628 D46 -0.00272 0.00000 -0.00106 -0.00587 -0.00693 -0.00965 D47 3.12009 -0.00004 -0.00085 -0.00389 -0.00474 3.11535 D48 -3.13338 0.00005 -0.00016 0.00283 0.00266 -3.13072 D49 -0.01057 0.00001 0.00005 0.00480 0.00486 -0.00572 D50 0.05950 0.00003 -0.00010 0.00352 0.00342 0.06292 D51 -1.88500 0.00012 -0.00024 0.00366 0.00342 -1.88158 Item Value Threshold Converged? Maximum Force 0.000614 0.000450 NO RMS Force 0.000115 0.000300 YES Maximum Displacement 0.012181 0.001800 NO RMS Displacement 0.003367 0.001200 NO Predicted change in Energy=-6.274587D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.944632 0.355080 1.339351 2 6 0 -0.476814 0.222193 0.990539 3 6 0 -1.410584 2.688925 1.092612 4 6 0 -2.397926 1.616564 1.413670 5 1 0 -2.520570 -0.538081 1.528321 6 1 0 -3.409326 1.902804 1.674789 7 6 0 -0.202646 1.009351 -0.288391 8 6 0 -0.730996 2.394495 -0.222918 9 1 0 -1.824147 3.711625 1.145709 10 1 0 -0.096049 -0.818720 0.976893 11 6 0 -0.614091 3.305689 -1.191656 12 1 0 -0.999667 4.310966 -1.114845 13 1 0 -0.109905 3.116583 -2.128778 14 6 0 0.438404 0.471630 -1.327008 15 1 0 0.815484 -0.541425 -1.337066 16 1 0 0.644559 1.009850 -2.242721 17 8 0 0.265617 0.833564 2.068098 18 16 0 -0.044067 2.479538 2.367428 19 8 0 1.069889 3.314487 1.941046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514535 0.000000 3 C 2.406848 2.639529 0.000000 4 C 1.342512 2.411220 1.492609 0.000000 5 H 1.079422 2.245921 3.440273 2.161176 0.000000 6 H 2.157150 3.448518 2.225284 1.083073 2.601780 7 C 2.472272 1.526580 2.487419 2.843408 3.326824 8 C 2.841269 2.501196 1.509684 2.462164 3.856088 9 H 3.364284 3.743731 1.104431 2.188677 4.323355 10 H 2.219558 1.108453 3.747662 3.379351 2.502225 11 C 4.108824 3.780049 2.496533 3.580913 5.080109 12 H 4.750270 4.628615 2.769970 3.950736 5.728239 13 H 4.797920 4.271095 3.500287 4.475939 5.704581 14 C 3.577976 2.504170 3.766924 4.106940 4.234140 15 H 3.947806 2.769637 4.614529 4.748628 4.397694 16 H 4.468095 3.511674 4.262318 4.795207 5.160900 17 O 2.375966 1.444338 2.683950 2.852336 3.152079 18 S 3.030249 2.679310 1.880524 2.682355 3.992893 19 O 4.267020 3.585811 2.695165 3.897025 5.282425 6 7 8 9 10 6 H 0.000000 7 C 3.864599 0.000000 8 C 3.319112 1.483935 0.000000 9 H 2.462632 3.462397 2.191563 0.000000 10 H 4.344140 2.225793 3.488188 4.851685 0.000000 11 C 4.242398 2.501668 1.335064 2.663137 4.688468 12 H 4.403153 3.495558 2.130864 2.479734 5.612983 13 H 5.179436 2.799295 2.130603 3.743657 5.013182 14 C 5.085673 1.333722 2.506775 4.661655 2.694180 15 H 5.735377 2.131013 3.500365 5.587509 2.502438 16 H 5.707735 2.130062 2.808736 4.987540 3.775989 17 O 3.847489 2.408986 2.945928 3.674391 2.012852 18 S 3.483869 3.039732 2.681230 2.485824 3.579776 19 O 4.703946 3.450128 2.961808 3.027494 4.401409 11 12 13 14 15 11 C 0.000000 12 H 1.079421 0.000000 13 H 1.080815 1.801745 0.000000 14 C 3.026211 4.105309 2.817668 0.000000 15 H 4.106716 5.185543 3.855409 1.081005 0.000000 16 H 2.821314 3.856546 2.240652 1.081994 1.804407 17 O 4.184649 4.881024 4.792386 3.418713 3.713232 18 S 3.697909 4.048891 4.541589 4.232414 4.856781 19 O 3.556640 3.822891 4.241998 4.377303 5.067425 16 17 18 19 16 H 0.000000 17 O 4.331032 0.000000 18 S 4.887501 1.701392 0.000000 19 O 4.795431 2.611125 1.455966 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 -0.142965 -1.911524 0.860587 2 6 0 -0.461603 -1.402749 -0.529893 3 6 0 0.458118 0.399006 1.165662 4 6 0 0.348995 -0.989236 1.703024 5 1 0 -0.298201 -2.956108 1.083966 6 1 0 0.655775 -1.176475 2.724726 7 6 0 -1.375435 -0.185772 -0.410210 8 6 0 -0.851492 0.821819 0.544938 9 1 0 0.848549 1.133231 1.892467 10 1 0 -0.822633 -2.177609 -1.235526 11 6 0 -1.437408 1.987924 0.826541 12 1 0 -1.029792 2.708528 1.519165 13 1 0 -2.362387 2.314106 0.372470 14 6 0 -2.511774 -0.083027 -1.100856 15 1 0 -2.859882 -0.835995 -1.793988 16 1 0 -3.174549 0.769515 -1.032931 17 8 0 0.788091 -0.976492 -1.115283 18 16 0 1.629988 0.255627 -0.298077 19 8 0 1.562496 1.515508 -1.024700 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3575219 1.1202728 0.9689286 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8292777355 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\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\exo\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000448 -0.000129 -0.000349 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) = -0.323527705234E-01 A.U. after 11 cycles NFock= 10 Conv=0.78D-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 0.000211011 -0.000202257 0.000190334 2 6 0.000225530 0.000029166 0.000069394 3 6 0.000169077 -0.000000942 0.000306752 4 6 -0.000201278 0.000141814 -0.000363623 5 1 -0.000026144 -0.000017546 -0.000000411 6 1 0.000017033 -0.000026391 0.000101397 7 6 -0.000430016 -0.000704713 -0.000714272 8 6 0.000672034 0.000185078 0.000542371 9 1 -0.000033437 -0.000029551 0.000018558 10 1 -0.000025317 0.000021056 -0.000015763 11 6 -0.000137381 -0.000028371 -0.000391880 12 1 -0.000005189 0.000290364 -0.000074405 13 1 -0.000043603 0.000065175 0.000029054 14 6 -0.000156831 0.000207895 0.000445463 15 1 0.000048107 0.000023006 0.000020819 16 1 0.000040599 0.000003042 0.000008300 17 8 -0.000068396 -0.000171178 -0.000038418 18 16 -0.000152777 0.000292822 -0.000120636 19 8 -0.000103021 -0.000078470 -0.000013034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000714272 RMS 0.000236896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000524252 RMS 0.000105311 Search for a local minimum. Step number 23 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 12 11 14 13 15 16 17 18 19 20 21 22 23 DE= 7.05D-07 DEPred=-6.27D-06 R=-1.12D-01 Trust test=-1.12D-01 RLast= 3.20D-02 DXMaxT set to 1.15D-01 ITU= -1 1 1 -1 0 1 0 -1 0 -1 0 -1 0 -1 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00303 0.00448 0.00840 0.01120 0.01215 Eigenvalues --- 0.01481 0.01773 0.01918 0.02003 0.03881 Eigenvalues --- 0.04405 0.04470 0.04844 0.04956 0.06420 Eigenvalues --- 0.07875 0.08370 0.09072 0.11022 0.11642 Eigenvalues --- 0.12713 0.14137 0.14903 0.15969 0.16008 Eigenvalues --- 0.16089 0.16158 0.18114 0.20597 0.24469 Eigenvalues --- 0.25081 0.27052 0.27605 0.28453 0.28795 Eigenvalues --- 0.29805 0.31168 0.31447 0.31482 0.31584 Eigenvalues --- 0.32638 0.34551 0.36892 0.37105 0.37233 Eigenvalues --- 0.42222 0.49605 0.66744 0.69326 0.75666 Eigenvalues --- 0.85630 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-2.68006669D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.42583 0.77769 -0.17703 -0.00731 -0.01918 Iteration 1 RMS(Cart)= 0.00244886 RMS(Int)= 0.00000477 Iteration 2 RMS(Cart)= 0.00000619 RMS(Int)= 0.00000282 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000282 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86206 -0.00008 -0.00026 0.00002 -0.00024 2.86182 R2 2.53698 0.00020 0.00017 -0.00002 0.00015 2.53713 R3 2.03981 0.00003 -0.00002 0.00002 0.00000 2.03981 R4 2.88482 0.00001 0.00009 -0.00010 -0.00002 2.88480 R5 2.09467 -0.00003 -0.00002 -0.00006 -0.00008 2.09459 R6 2.72940 -0.00005 0.00034 -0.00058 -0.00025 2.72916 R7 2.82062 0.00008 0.00021 -0.00001 0.00020 2.82082 R8 2.85289 0.00011 -0.00020 0.00031 0.00011 2.85300 R9 2.08707 -0.00001 -0.00007 0.00008 0.00001 2.08708 R10 3.55367 -0.00027 0.00105 -0.00230 -0.00126 3.55242 R11 2.04671 0.00000 0.00003 -0.00007 -0.00004 2.04667 R12 2.80423 0.00030 0.00008 0.00018 0.00027 2.80450 R13 2.52037 -0.00050 -0.00054 -0.00004 -0.00058 2.51979 R14 2.52291 0.00052 0.00042 -0.00006 0.00036 2.52326 R15 2.03981 0.00027 0.00030 -0.00002 0.00029 2.04010 R16 2.04244 -0.00006 -0.00021 0.00011 -0.00010 2.04235 R17 2.04280 0.00000 0.00000 -0.00001 -0.00001 2.04279 R18 2.04467 0.00000 -0.00002 0.00003 0.00001 2.04468 R19 3.21516 0.00019 -0.00075 0.00155 0.00080 3.21597 R20 2.75138 -0.00012 -0.00008 0.00003 -0.00005 2.75133 A1 2.00692 0.00000 -0.00021 -0.00004 -0.00025 2.00667 A2 2.07696 0.00001 0.00037 -0.00016 0.00020 2.07716 A3 2.19896 -0.00001 -0.00013 0.00023 0.00009 2.19905 A4 1.89839 0.00001 -0.00077 0.00077 0.00001 1.89840 A5 2.00220 -0.00002 0.00035 -0.00030 0.00006 2.00226 A6 1.86420 -0.00005 -0.00006 -0.00094 -0.00100 1.86320 A7 1.99568 -0.00001 -0.00021 0.00007 -0.00014 1.99553 A8 1.89067 0.00003 0.00090 0.00008 0.00098 1.89166 A9 1.80298 0.00004 -0.00010 0.00020 0.00010 1.80308 A10 1.92313 -0.00001 0.00081 -0.00124 -0.00043 1.92270 A11 1.99023 0.00000 -0.00016 -0.00031 -0.00046 1.98976 A12 1.82851 0.00000 -0.00046 0.00160 0.00113 1.82964 A13 1.97257 0.00000 0.00033 -0.00034 -0.00001 1.97256 A14 1.81511 0.00003 -0.00088 0.00060 -0.00027 1.81484 A15 1.92050 -0.00001 0.00022 -0.00006 0.00016 1.92066 A16 2.02620 0.00001 0.00035 -0.00009 0.00026 2.02647 A17 2.18583 -0.00004 -0.00045 0.00033 -0.00012 2.18570 A18 2.07111 0.00003 0.00013 -0.00023 -0.00010 2.07101 A19 1.96102 0.00002 0.00006 0.00019 0.00026 1.96128 A20 2.13038 -0.00006 -0.00002 -0.00013 -0.00016 2.13022 A21 2.19177 0.00004 -0.00003 -0.00005 -0.00009 2.19168 A22 1.96142 -0.00006 0.00004 -0.00045 -0.00040 1.96103 A23 2.13957 0.00002 0.00025 -0.00010 0.00014 2.13971 A24 2.18203 0.00004 -0.00022 0.00058 0.00035 2.18239 A25 2.15642 0.00013 -0.00007 0.00060 0.00052 2.15694 A26 2.15385 0.00000 0.00081 -0.00094 -0.00013 2.15372 A27 1.97282 -0.00013 -0.00075 0.00033 -0.00043 1.97239 A28 2.15644 -0.00001 0.00024 -0.00034 -0.00009 2.15635 A29 2.15326 0.00002 0.00038 -0.00044 -0.00006 2.15320 A30 1.97342 -0.00001 -0.00060 0.00076 0.00016 1.97358 A31 2.03442 0.00001 0.00048 -0.00047 0.00000 2.03443 A32 1.69181 0.00004 -0.00010 -0.00003 -0.00013 1.69168 A33 1.86878 -0.00007 0.00042 -0.00091 -0.00049 1.86829 A34 1.94336 0.00000 -0.00102 0.00048 -0.00053 1.94283 D1 -0.92948 0.00001 0.00078 0.00157 0.00235 -0.92712 D2 3.09399 0.00003 0.00145 0.00105 0.00250 3.09648 D3 1.10764 0.00003 0.00142 0.00156 0.00298 1.11062 D4 2.23912 -0.00002 0.00016 0.00038 0.00054 2.23966 D5 -0.02059 0.00000 0.00083 -0.00014 0.00068 -0.01991 D6 -2.00694 -0.00001 0.00080 0.00037 0.00117 -2.00577 D7 0.03962 -0.00010 -0.00256 -0.00175 -0.00431 0.03531 D8 -3.11291 0.00001 0.00159 -0.00047 0.00113 -3.11179 D9 -3.13117 -0.00006 -0.00187 -0.00047 -0.00235 -3.13352 D10 -0.00052 0.00005 0.00228 0.00081 0.00309 0.00257 D11 0.87762 0.00011 0.00468 -0.00274 0.00195 0.87956 D12 -2.25915 -0.00004 -0.00162 -0.00497 -0.00659 -2.26575 D13 3.14094 0.00009 0.00433 -0.00241 0.00192 -3.14033 D14 0.00417 -0.00006 -0.00198 -0.00465 -0.00662 -0.00246 D15 -1.14249 0.00015 0.00467 -0.00208 0.00259 -1.13990 D16 2.00393 0.00000 -0.00164 -0.00431 -0.00595 1.99798 D17 -1.04311 0.00000 0.00162 -0.00270 -0.00108 -1.04418 D18 0.99912 0.00000 0.00116 -0.00225 -0.00109 0.99803 D19 3.12209 0.00002 0.00129 -0.00203 -0.00073 3.12136 D20 0.88276 0.00008 0.00052 0.00253 0.00305 0.88581 D21 -2.24865 -0.00002 -0.00334 0.00133 -0.00201 -2.25065 D22 3.12247 0.00006 0.00154 0.00075 0.00229 3.12476 D23 -0.00894 -0.00004 -0.00232 -0.00045 -0.00277 -0.01171 D24 -1.05999 0.00005 0.00141 0.00157 0.00298 -1.05701 D25 2.09179 -0.00005 -0.00245 0.00038 -0.00208 2.08971 D26 -0.87394 0.00008 0.00494 -0.00360 0.00134 -0.87260 D27 2.28583 -0.00005 0.00023 -0.00564 -0.00541 2.28042 D28 -3.12328 0.00009 0.00421 -0.00186 0.00235 -3.12093 D29 0.03650 -0.00003 -0.00051 -0.00390 -0.00441 0.03209 D30 1.07750 0.00009 0.00432 -0.00199 0.00233 1.07983 D31 -2.04591 -0.00004 -0.00040 -0.00403 -0.00443 -2.05034 D32 0.93815 -0.00001 0.00122 -0.00220 -0.00099 0.93717 D33 2.94343 -0.00002 0.00020 -0.00194 -0.00175 2.94169 D34 -1.08102 -0.00001 0.00087 -0.00172 -0.00085 -1.08187 D35 0.92426 -0.00002 -0.00016 -0.00146 -0.00162 0.92264 D36 3.08463 -0.00002 0.00087 -0.00164 -0.00077 3.08386 D37 -1.19328 -0.00003 -0.00015 -0.00138 -0.00153 -1.19481 D38 0.00050 -0.00012 -0.00678 0.00385 -0.00292 -0.00242 D39 3.12339 0.00001 -0.00193 0.00595 0.00402 3.12741 D40 3.13707 0.00004 -0.00020 0.00618 0.00598 -3.14014 D41 -0.02323 0.00017 0.00465 0.00827 0.01293 -0.01030 D42 -0.01220 0.00004 0.00508 0.00002 0.00510 -0.00709 D43 -3.14079 0.00012 0.00260 0.00157 0.00417 -3.13662 D44 3.13488 -0.00013 -0.00209 -0.00252 -0.00461 3.13027 D45 0.00628 -0.00005 -0.00457 -0.00097 -0.00554 0.00074 D46 -0.00965 0.00012 0.00366 0.00271 0.00637 -0.00328 D47 3.11535 0.00007 0.00228 0.00176 0.00404 3.11939 D48 -3.13072 -0.00002 -0.00166 0.00042 -0.00125 -3.13197 D49 -0.00572 -0.00006 -0.00304 -0.00054 -0.00358 -0.00930 D50 0.06292 -0.00002 -0.00250 0.00305 0.00056 0.06348 D51 -1.88158 0.00004 -0.00263 0.00394 0.00131 -1.88027 Item Value Threshold Converged? Maximum Force 0.000524 0.000450 NO RMS Force 0.000105 0.000300 YES Maximum Displacement 0.010971 0.001800 NO RMS Displacement 0.002449 0.001200 NO Predicted change in Energy=-6.134606D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.945331 0.355293 1.340232 2 6 0 -0.478117 0.221503 0.989780 3 6 0 -1.409481 2.689056 1.093199 4 6 0 -2.398116 1.617171 1.412349 5 1 0 -2.521694 -0.537366 1.530279 6 1 0 -3.408822 1.904248 1.675143 7 6 0 -0.204866 1.008622 -0.289359 8 6 0 -0.729824 2.395138 -0.222474 9 1 0 -1.822720 3.711865 1.146821 10 1 0 -0.098035 -0.819605 0.975432 11 6 0 -0.616750 3.305368 -1.192834 12 1 0 -1.000633 4.311423 -1.115583 13 1 0 -0.115710 3.115295 -2.131388 14 6 0 0.441037 0.472861 -1.325587 15 1 0 0.818971 -0.539875 -1.335161 16 1 0 0.649996 1.012195 -2.240015 17 8 0 0.264652 0.831765 2.067560 18 16 0 -0.043329 2.478436 2.367221 19 8 0 1.071307 3.311725 1.939458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514409 0.000000 3 C 2.407200 2.639499 0.000000 4 C 1.342591 2.410985 1.492713 0.000000 5 H 1.079422 2.245936 3.440619 2.161298 0.000000 6 H 2.157135 3.448244 2.225297 1.083052 2.601818 7 C 2.472170 1.526572 2.487253 2.841917 3.326990 8 C 2.842618 2.501521 1.509741 2.461926 3.857788 9 H 3.364375 3.743694 1.104436 2.188453 4.323375 10 H 2.219452 1.108410 3.747594 3.379223 2.502327 11 C 4.109075 3.780641 2.496840 3.579141 5.080430 12 H 4.751257 4.629581 2.770911 3.949986 5.729308 13 H 4.797632 4.271658 3.500498 4.473458 5.704253 14 C 3.579828 2.503787 3.766493 4.106888 4.237253 15 H 3.949737 2.769022 4.613993 4.748822 4.401227 16 H 4.470504 3.511325 4.261880 4.795492 5.164870 17 O 2.374880 1.444208 2.683586 2.852454 3.150701 18 S 3.029861 2.679577 1.879857 2.683016 3.992221 19 O 4.266107 3.584980 2.694101 3.896954 5.281344 6 7 8 9 10 6 H 0.000000 7 C 3.863515 0.000000 8 C 3.319481 1.484076 0.000000 9 H 2.462179 3.462309 2.191611 0.000000 10 H 4.343994 2.225652 3.488368 4.851611 0.000000 11 C 4.240766 2.502190 1.335254 2.663379 4.688907 12 H 4.402501 3.496338 2.131462 2.480679 5.613775 13 H 5.176958 2.799837 2.130661 3.743852 5.013590 14 C 5.086715 1.333416 2.506576 4.661389 2.693651 15 H 5.736715 2.130678 3.500163 5.587133 2.501597 16 H 5.709485 2.129755 2.808363 4.987303 3.775465 17 O 3.846898 2.409729 2.945738 3.674215 2.012786 18 S 3.483562 3.040373 2.680435 2.485347 3.580104 19 O 4.703447 3.449714 2.959418 3.027173 4.400522 11 12 13 14 15 11 C 0.000000 12 H 1.079574 0.000000 13 H 1.080765 1.801574 0.000000 14 C 3.026489 4.105737 2.818109 0.000000 15 H 4.107000 5.185968 3.855888 1.081000 0.000000 16 H 2.821325 3.856660 2.240789 1.081999 1.804504 17 O 4.186377 4.882762 4.794826 3.416632 3.710415 18 S 3.699544 4.050456 4.544042 4.230104 4.854009 19 O 3.558206 3.824343 4.244924 4.372289 5.061781 16 17 18 19 16 H 0.000000 17 O 4.328539 0.000000 18 S 4.884382 1.701816 0.000000 19 O 4.788876 2.610998 1.455942 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 -0.137078 -1.911770 0.861673 2 6 0 -0.458348 -1.404497 -0.528612 3 6 0 0.457661 0.401008 1.164916 4 6 0 0.350248 -0.986811 1.704001 5 1 0 -0.288527 -2.956785 1.085634 6 1 0 0.658988 -1.172678 2.725340 7 6 0 -1.375619 -0.190150 -0.408629 8 6 0 -0.852747 0.820848 0.543721 9 1 0 0.846440 1.136391 1.891443 10 1 0 -0.817839 -2.180573 -1.233625 11 6 0 -1.443787 1.983855 0.828308 12 1 0 -1.037572 2.706744 1.519612 13 1 0 -2.371218 2.306115 0.376566 14 6 0 -2.508850 -0.087873 -1.103846 15 1 0 -2.854135 -0.841441 -1.797728 16 1 0 -3.172165 0.764472 -1.038692 17 8 0 0.790308 -0.976029 -1.114283 18 16 0 1.629298 0.259487 -0.298334 19 8 0 1.556989 1.518317 -1.026267 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3569629 1.1205385 0.9694098 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8399273014 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\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\exo\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000215 0.000060 -0.001259 Ang= 0.15 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) = -0.323583213790E-01 A.U. after 12 cycles NFock= 11 Conv=0.55D-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 -0.000005849 -0.000093511 -0.000108144 2 6 -0.000004498 -0.000059539 0.000113413 3 6 0.000120700 0.000033543 0.000121228 4 6 -0.000043117 0.000085201 0.000137562 5 1 -0.000029421 -0.000004788 0.000005761 6 1 -0.000020720 -0.000022552 -0.000018862 7 6 0.000184539 -0.000152800 -0.000080597 8 6 -0.000034316 0.000057148 0.000045706 9 1 -0.000026042 0.000000302 0.000008885 10 1 -0.000009935 -0.000005226 -0.000017758 11 6 0.000062955 -0.000098241 -0.000096529 12 1 -0.000028686 0.000167892 -0.000043265 13 1 -0.000032702 0.000046566 0.000013307 14 6 -0.000145813 0.000005851 0.000063453 15 1 0.000041224 -0.000005040 -0.000014689 16 1 0.000044151 -0.000009874 -0.000018996 17 8 0.000054040 -0.000005611 -0.000050507 18 16 -0.000092365 0.000087506 -0.000076597 19 8 -0.000034142 -0.000026828 0.000016626 ------------------------------------------------------------------- Cartesian Forces: Max 0.000184539 RMS 0.000070810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000189516 RMS 0.000041473 Search for a local minimum. Step number 24 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 12 11 14 13 15 16 17 18 19 20 21 22 23 24 DE= -5.55D-06 DEPred=-6.13D-06 R= 9.05D-01 TightC=F SS= 1.41D+00 RLast= 2.71D-02 DXNew= 1.9346D-01 8.1228D-02 Trust test= 9.05D-01 RLast= 2.71D-02 DXMaxT set to 1.15D-01 ITU= 1 -1 1 1 -1 0 1 0 -1 0 -1 0 -1 0 -1 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00313 0.00452 0.01084 0.01148 0.01244 Eigenvalues --- 0.01476 0.01818 0.01975 0.02157 0.04067 Eigenvalues --- 0.04334 0.04449 0.04909 0.05001 0.06872 Eigenvalues --- 0.07878 0.08356 0.09178 0.11083 0.11654 Eigenvalues --- 0.12762 0.14296 0.15088 0.15995 0.16015 Eigenvalues --- 0.16097 0.16219 0.18068 0.20599 0.24527 Eigenvalues --- 0.25092 0.26970 0.27599 0.28470 0.28930 Eigenvalues --- 0.29809 0.31200 0.31461 0.31484 0.31587 Eigenvalues --- 0.33798 0.35433 0.36913 0.37106 0.37235 Eigenvalues --- 0.40092 0.49993 0.67519 0.68899 0.75808 Eigenvalues --- 0.85612 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-3.22471925D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.93039 0.03794 0.00322 0.01940 0.00905 Iteration 1 RMS(Cart)= 0.00089524 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86182 0.00004 0.00000 0.00006 0.00007 2.86188 R2 2.53713 0.00010 -0.00001 0.00012 0.00011 2.53724 R3 2.03981 0.00002 -0.00002 0.00009 0.00007 2.03988 R4 2.88480 0.00005 0.00000 0.00004 0.00005 2.88485 R5 2.09459 0.00000 -0.00001 0.00001 0.00000 2.09459 R6 2.72916 0.00001 -0.00001 0.00013 0.00012 2.72927 R7 2.82082 0.00007 -0.00003 0.00024 0.00022 2.82103 R8 2.85300 0.00010 -0.00001 0.00035 0.00034 2.85334 R9 2.08708 0.00001 -0.00002 0.00009 0.00007 2.08715 R10 3.55242 -0.00012 0.00013 -0.00066 -0.00053 3.55188 R11 2.04667 0.00001 -0.00001 0.00004 0.00003 2.04670 R12 2.80450 0.00019 0.00011 0.00026 0.00036 2.80486 R13 2.51979 -0.00005 -0.00009 -0.00001 -0.00010 2.51969 R14 2.52326 0.00017 0.00006 0.00017 0.00023 2.52349 R15 2.04010 0.00016 0.00006 0.00040 0.00046 2.04056 R16 2.04235 -0.00003 -0.00005 -0.00008 -0.00013 2.04222 R17 2.04279 0.00002 0.00000 0.00004 0.00005 2.04284 R18 2.04468 0.00002 0.00000 0.00004 0.00004 2.04473 R19 3.21597 0.00007 -0.00006 0.00027 0.00021 3.21617 R20 2.75133 -0.00005 -0.00002 -0.00004 -0.00006 2.75127 A1 2.00667 0.00000 0.00000 -0.00002 -0.00003 2.00664 A2 2.07716 0.00002 0.00005 0.00014 0.00019 2.07734 A3 2.19905 -0.00002 -0.00005 -0.00015 -0.00020 2.19885 A4 1.89840 0.00002 -0.00002 -0.00028 -0.00030 1.89809 A5 2.00226 0.00000 0.00008 -0.00014 -0.00006 2.00220 A6 1.86320 0.00000 -0.00001 0.00040 0.00039 1.86359 A7 1.99553 -0.00002 -0.00007 -0.00007 -0.00014 1.99539 A8 1.89166 -0.00003 0.00004 -0.00017 -0.00013 1.89153 A9 1.80308 0.00003 -0.00001 0.00032 0.00031 1.80339 A10 1.92270 0.00001 0.00007 -0.00005 0.00002 1.92272 A11 1.98976 -0.00001 -0.00004 -0.00019 -0.00023 1.98953 A12 1.82964 0.00000 -0.00013 0.00003 -0.00010 1.82954 A13 1.97256 0.00000 0.00003 -0.00002 0.00001 1.97257 A14 1.81484 0.00000 -0.00001 0.00020 0.00018 1.81503 A15 1.92066 0.00001 0.00007 0.00008 0.00015 1.92081 A16 2.02647 0.00000 0.00004 -0.00006 -0.00002 2.02645 A17 2.18570 -0.00003 -0.00005 -0.00014 -0.00019 2.18551 A18 2.07101 0.00002 0.00001 0.00018 0.00020 2.07120 A19 1.96128 -0.00001 0.00000 -0.00010 -0.00010 1.96118 A20 2.13022 -0.00002 -0.00003 0.00005 0.00003 2.13025 A21 2.19168 0.00004 0.00003 0.00005 0.00007 2.19175 A22 1.96103 -0.00003 -0.00001 0.00000 -0.00001 1.96102 A23 2.13971 0.00002 0.00002 0.00004 0.00006 2.13977 A24 2.18239 0.00000 -0.00001 -0.00003 -0.00004 2.18234 A25 2.15694 0.00006 0.00006 0.00003 0.00009 2.15703 A26 2.15372 0.00002 0.00009 0.00039 0.00047 2.15419 A27 1.97239 -0.00007 -0.00014 -0.00042 -0.00057 1.97182 A28 2.15635 0.00001 0.00005 -0.00002 0.00002 2.15637 A29 2.15320 0.00003 0.00007 0.00005 0.00012 2.15332 A30 1.97358 -0.00004 -0.00011 -0.00004 -0.00015 1.97343 A31 2.03443 0.00000 0.00002 0.00013 0.00015 2.03458 A32 1.69168 0.00004 0.00001 -0.00010 -0.00008 1.69160 A33 1.86829 -0.00001 0.00009 0.00005 0.00013 1.86842 A34 1.94283 0.00000 -0.00026 0.00037 0.00011 1.94294 D1 -0.92712 -0.00003 -0.00012 -0.00156 -0.00168 -0.92880 D2 3.09648 -0.00001 -0.00007 -0.00111 -0.00118 3.09531 D3 1.11062 -0.00005 -0.00009 -0.00169 -0.00178 1.10885 D4 2.23966 -0.00001 0.00003 -0.00028 -0.00025 2.23941 D5 -0.01991 0.00001 0.00008 0.00017 0.00025 -0.01966 D6 -2.00577 -0.00003 0.00006 -0.00041 -0.00035 -2.00612 D7 0.03531 0.00002 0.00019 0.00196 0.00214 0.03746 D8 -3.11179 0.00001 0.00003 -0.00047 -0.00044 -3.11222 D9 -3.13352 0.00000 0.00003 0.00058 0.00061 -3.13291 D10 0.00257 -0.00002 -0.00013 -0.00185 -0.00197 0.00060 D11 0.87956 0.00000 0.00004 -0.00010 -0.00006 0.87950 D12 -2.26575 0.00001 0.00075 -0.00082 -0.00007 -2.26582 D13 -3.14033 -0.00001 0.00007 -0.00059 -0.00052 -3.14085 D14 -0.00246 0.00000 0.00078 -0.00131 -0.00052 -0.00298 D15 -1.13990 0.00000 0.00005 -0.00034 -0.00029 -1.14019 D16 1.99798 0.00001 0.00076 -0.00106 -0.00030 1.99768 D17 -1.04418 0.00002 0.00001 0.00002 0.00003 -1.04415 D18 0.99803 0.00003 -0.00001 -0.00017 -0.00018 0.99785 D19 3.12136 0.00001 -0.00007 -0.00016 -0.00024 3.12112 D20 0.88581 -0.00001 -0.00018 -0.00114 -0.00132 0.88449 D21 -2.25065 0.00001 -0.00003 0.00112 0.00109 -2.24957 D22 3.12476 -0.00001 -0.00011 -0.00137 -0.00148 3.12328 D23 -0.01171 0.00001 0.00004 0.00089 0.00093 -0.01078 D24 -1.05701 -0.00001 -0.00013 -0.00136 -0.00149 -1.05850 D25 2.08971 0.00001 0.00002 0.00090 0.00092 2.09063 D26 -0.87260 0.00000 0.00012 -0.00049 -0.00037 -0.87296 D27 2.28042 0.00000 0.00015 -0.00146 -0.00131 2.27911 D28 -3.12093 0.00001 0.00009 -0.00017 -0.00008 -3.12101 D29 0.03209 0.00000 0.00012 -0.00114 -0.00102 0.03107 D30 1.07983 0.00000 0.00000 -0.00038 -0.00038 1.07945 D31 -2.05034 0.00000 0.00003 -0.00135 -0.00132 -2.05166 D32 0.93717 0.00000 0.00003 -0.00011 -0.00008 0.93709 D33 2.94169 0.00001 -0.00022 0.00027 0.00004 2.94173 D34 -1.08187 -0.00001 0.00001 -0.00014 -0.00014 -1.08201 D35 0.92264 0.00000 -0.00025 0.00023 -0.00001 0.92263 D36 3.08386 -0.00002 -0.00006 -0.00027 -0.00033 3.08353 D37 -1.19481 -0.00001 -0.00031 0.00011 -0.00021 -1.19501 D38 -0.00242 0.00001 -0.00007 0.00085 0.00079 -0.00164 D39 3.12741 0.00002 -0.00009 0.00185 0.00176 3.12917 D40 -3.14014 0.00000 -0.00081 0.00160 0.00079 -3.13935 D41 -0.01030 0.00000 -0.00083 0.00260 0.00176 -0.00854 D42 -0.00709 -0.00003 -0.00006 -0.00046 -0.00052 -0.00761 D43 -3.13662 0.00002 0.00003 0.00059 0.00062 -3.13600 D44 3.13027 -0.00002 0.00075 -0.00128 -0.00053 3.12974 D45 0.00074 0.00003 0.00084 -0.00023 0.00061 0.00136 D46 -0.00328 0.00001 -0.00016 0.00122 0.00106 -0.00223 D47 3.11939 0.00001 0.00000 0.00081 0.00082 3.12020 D48 -3.13197 0.00001 -0.00013 0.00013 -0.00001 -3.13197 D49 -0.00930 0.00001 0.00003 -0.00028 -0.00025 -0.00955 D50 0.06348 -0.00001 0.00000 0.00038 0.00038 0.06386 D51 -1.88027 -0.00002 -0.00003 0.00027 0.00024 -1.88003 Item Value Threshold Converged? Maximum Force 0.000190 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.004205 0.001800 NO RMS Displacement 0.000895 0.001200 YES Predicted change in Energy=-4.388788D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.945738 0.355457 1.339371 2 6 0 -0.478312 0.221321 0.989788 3 6 0 -1.408883 2.689275 1.093747 4 6 0 -2.397779 1.617565 1.413208 5 1 0 -2.522664 -0.537000 1.528876 6 1 0 -3.408663 1.904660 1.675363 7 6 0 -0.204548 1.008523 -0.289220 8 6 0 -0.729628 2.395198 -0.222307 9 1 0 -1.822110 3.712127 1.147441 10 1 0 -0.098645 -0.819932 0.975188 11 6 0 -0.617855 3.305022 -1.193365 12 1 0 -1.001783 4.311328 -1.116215 13 1 0 -0.117936 3.115068 -2.132463 14 6 0 0.441724 0.472866 -1.325204 15 1 0 0.820085 -0.539739 -1.334563 16 1 0 0.651581 1.012358 -2.239361 17 8 0 0.264462 0.831423 2.067739 18 16 0 -0.042825 2.478339 2.367401 19 8 0 1.072051 3.311258 1.939648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514444 0.000000 3 C 2.407333 2.639615 0.000000 4 C 1.342651 2.411045 1.492827 0.000000 5 H 1.079460 2.246117 3.440740 2.161279 0.000000 6 H 2.157097 3.448274 2.225537 1.083067 2.601568 7 C 2.471952 1.526596 2.487559 2.842438 3.326826 8 C 2.842236 2.501614 1.509923 2.462184 3.857382 9 H 3.364425 3.743844 1.104475 2.188428 4.323349 10 H 2.219442 1.108409 3.747709 3.379242 2.502497 11 C 4.108280 3.780852 2.497149 3.579087 5.079372 12 H 4.750776 4.630057 2.771411 3.950082 5.728514 13 H 4.796868 4.272247 3.500896 4.473475 5.703132 14 C 3.579626 2.503783 3.766768 4.107556 4.237121 15 H 3.949820 2.769053 4.614274 4.749617 4.401506 16 H 4.470448 3.511382 4.262297 4.796471 5.164876 17 O 2.375300 1.444270 2.683349 2.852010 3.151353 18 S 3.030602 2.679849 1.879575 2.682764 3.993118 19 O 4.266632 3.585188 2.693965 3.896853 5.282026 6 7 8 9 10 6 H 0.000000 7 C 3.863806 0.000000 8 C 3.319489 1.484268 0.000000 9 H 2.462273 3.462654 2.191810 0.000000 10 H 4.343946 2.225577 3.488438 4.851759 0.000000 11 C 4.240191 2.502440 1.335375 2.663707 4.689078 12 H 4.402049 3.496860 2.131829 2.481153 5.614220 13 H 5.176245 2.800460 2.130980 3.744123 5.014189 14 C 5.087132 1.333364 2.506752 4.661730 2.693535 15 H 5.737338 2.130664 3.500368 5.587477 2.501504 16 H 5.710240 2.129794 2.808646 4.987818 3.775374 17 O 3.846770 2.409687 2.945831 3.674124 2.013079 18 S 3.483803 3.040419 2.680522 2.485235 3.580497 19 O 4.703739 3.449660 2.959606 3.027286 4.400846 11 12 13 14 15 11 C 0.000000 12 H 1.079817 0.000000 13 H 1.080697 1.801384 0.000000 14 C 3.026746 4.106236 2.818885 0.000000 15 H 4.107286 5.186496 3.856701 1.081025 0.000000 16 H 2.821681 3.857237 2.241646 1.082023 1.804455 17 O 4.187120 4.883716 4.796140 3.416438 3.710049 18 S 3.700422 4.051547 4.545309 4.229898 4.853652 19 O 3.559719 3.826125 4.246957 4.371847 5.061040 16 17 18 19 16 H 0.000000 17 O 4.328245 0.000000 18 S 4.884010 1.701926 0.000000 19 O 4.788096 2.611166 1.455911 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 -0.138050 -1.911382 0.862461 2 6 0 -0.458284 -1.404743 -0.528333 3 6 0 0.457879 0.401366 1.164647 4 6 0 0.350735 -0.986461 1.704079 5 1 0 -0.289969 -2.956223 1.087099 6 1 0 0.658624 -1.172073 2.725738 7 6 0 -1.375474 -0.190227 -0.409134 8 6 0 -0.852817 0.820950 0.543443 9 1 0 0.846520 1.136836 1.891219 10 1 0 -0.817861 -2.181073 -1.233022 11 6 0 -1.444826 1.983380 0.828941 12 1 0 -1.038832 2.706576 1.520434 13 1 0 -2.372666 2.305466 0.378077 14 6 0 -2.508253 -0.087914 -1.104981 15 1 0 -2.853062 -0.841358 -1.799275 16 1 0 -3.171283 0.764760 -1.040870 17 8 0 0.790606 -0.976455 -1.113787 18 16 0 1.629440 0.259611 -0.298280 19 8 0 1.557150 1.518142 -1.026669 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3568486 1.1202973 0.9694069 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8291333172 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\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\exo\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000069 0.000083 -0.000024 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323586433466E-01 A.U. after 10 cycles NFock= 9 Conv=0.43D-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 0.000042326 -0.000009287 0.000107214 2 6 -0.000025339 -0.000009385 0.000055706 3 6 0.000109641 -0.000001361 0.000079506 4 6 -0.000036586 0.000025629 -0.000124236 5 1 -0.000008841 0.000002635 -0.000023401 6 1 0.000014938 -0.000002128 0.000029704 7 6 0.000109068 -0.000000899 -0.000024625 8 6 -0.000082080 0.000070069 -0.000060215 9 1 -0.000006108 -0.000012743 -0.000003356 10 1 0.000001682 0.000009759 0.000014223 11 6 0.000017577 -0.000079410 0.000081468 12 1 -0.000007961 0.000042949 -0.000021949 13 1 -0.000011249 0.000000596 0.000018222 14 6 -0.000045051 0.000016375 0.000038608 15 1 0.000011403 -0.000006755 -0.000020515 16 1 0.000012089 -0.000016028 -0.000016340 17 8 -0.000003274 -0.000040909 -0.000089727 18 16 -0.000080929 0.000029233 -0.000042542 19 8 -0.000011306 -0.000018339 0.000002256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124236 RMS 0.000046563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087637 RMS 0.000019375 Search for a local minimum. Step number 25 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 12 11 14 13 15 16 17 18 19 20 21 22 23 24 25 DE= -3.22D-07 DEPred=-4.39D-07 R= 7.34D-01 Trust test= 7.34D-01 RLast= 6.67D-03 DXMaxT set to 1.15D-01 ITU= 0 1 -1 1 1 -1 0 1 0 -1 0 -1 0 -1 0 -1 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00342 0.00500 0.01090 0.01177 0.01425 Eigenvalues --- 0.01714 0.01852 0.01993 0.02182 0.04169 Eigenvalues --- 0.04297 0.04445 0.04959 0.05261 0.06902 Eigenvalues --- 0.07858 0.08275 0.09217 0.11003 0.11667 Eigenvalues --- 0.12775 0.14094 0.14420 0.15975 0.16009 Eigenvalues --- 0.16099 0.16259 0.17970 0.20603 0.24520 Eigenvalues --- 0.25021 0.26519 0.27715 0.28566 0.28980 Eigenvalues --- 0.29203 0.31140 0.31466 0.31510 0.31592 Eigenvalues --- 0.33264 0.34492 0.36538 0.36990 0.37188 Eigenvalues --- 0.37250 0.50034 0.67907 0.70139 0.76287 Eigenvalues --- 0.85580 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-9.62287458D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.76706 0.30181 -0.02235 -0.09947 0.05295 Iteration 1 RMS(Cart)= 0.00024014 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86188 -0.00001 -0.00001 0.00003 0.00003 2.86191 R2 2.53724 0.00001 -0.00003 0.00007 0.00004 2.53728 R3 2.03988 0.00000 -0.00003 0.00005 0.00002 2.03991 R4 2.88485 0.00003 -0.00002 0.00019 0.00017 2.88502 R5 2.09459 -0.00001 -0.00002 0.00000 -0.00001 2.09458 R6 2.72927 -0.00008 -0.00012 -0.00006 -0.00017 2.72910 R7 2.82103 -0.00001 -0.00007 0.00011 0.00004 2.82108 R8 2.85334 -0.00003 -0.00006 0.00010 0.00004 2.85338 R9 2.08715 -0.00001 -0.00002 0.00003 0.00001 2.08716 R10 3.55188 -0.00009 -0.00005 -0.00023 -0.00027 3.55161 R11 2.04670 -0.00001 -0.00002 0.00002 0.00000 2.04670 R12 2.80486 0.00004 -0.00001 0.00025 0.00024 2.80510 R13 2.51969 -0.00001 -0.00005 -0.00001 -0.00006 2.51964 R14 2.52349 -0.00008 -0.00004 -0.00005 -0.00009 2.52341 R15 2.04056 0.00004 -0.00006 0.00029 0.00023 2.04079 R16 2.04222 -0.00002 0.00001 -0.00007 -0.00006 2.04216 R17 2.04284 0.00001 -0.00001 0.00005 0.00004 2.04288 R18 2.04473 0.00001 0.00000 0.00004 0.00003 2.04476 R19 3.21617 0.00002 0.00010 0.00002 0.00012 3.21629 R20 2.75127 -0.00002 0.00000 -0.00004 -0.00003 2.75124 A1 2.00664 0.00000 0.00000 0.00004 0.00004 2.00668 A2 2.07734 0.00001 -0.00003 0.00010 0.00008 2.07742 A3 2.19885 0.00000 0.00003 -0.00011 -0.00007 2.19878 A4 1.89809 0.00001 0.00014 0.00001 0.00015 1.89825 A5 2.00220 0.00000 0.00005 -0.00010 -0.00005 2.00214 A6 1.86359 0.00000 -0.00021 0.00021 -0.00001 1.86358 A7 1.99539 0.00000 -0.00001 0.00001 0.00001 1.99540 A8 1.89153 -0.00001 0.00006 -0.00024 -0.00017 1.89136 A9 1.80339 0.00000 -0.00007 0.00011 0.00005 1.80344 A10 1.92272 0.00000 -0.00012 -0.00012 -0.00023 1.92248 A11 1.98953 -0.00001 -0.00001 -0.00014 -0.00015 1.98938 A12 1.82954 0.00000 0.00013 0.00008 0.00020 1.82975 A13 1.97257 0.00000 -0.00002 0.00004 0.00002 1.97259 A14 1.81503 0.00000 0.00003 0.00012 0.00015 1.81518 A15 1.92081 0.00001 0.00001 0.00005 0.00006 1.92087 A16 2.02645 0.00000 0.00002 -0.00004 -0.00002 2.02643 A17 2.18551 0.00000 0.00005 -0.00011 -0.00006 2.18545 A18 2.07120 0.00000 -0.00006 0.00015 0.00009 2.07129 A19 1.96118 -0.00002 0.00005 -0.00008 -0.00003 1.96115 A20 2.13025 0.00000 -0.00004 0.00003 -0.00001 2.13024 A21 2.19175 0.00002 -0.00001 0.00005 0.00004 2.19179 A22 1.96102 0.00001 -0.00005 -0.00001 -0.00006 1.96096 A23 2.13977 0.00000 -0.00001 0.00008 0.00006 2.13984 A24 2.18234 -0.00001 0.00006 -0.00007 -0.00001 2.18233 A25 2.15703 0.00004 0.00011 0.00012 0.00023 2.15726 A26 2.15419 -0.00002 -0.00016 0.00018 0.00002 2.15421 A27 1.97182 -0.00002 0.00005 -0.00030 -0.00025 1.97157 A28 2.15637 0.00001 -0.00001 0.00007 0.00006 2.15643 A29 2.15332 0.00002 -0.00003 0.00014 0.00011 2.15343 A30 1.97343 -0.00003 0.00004 -0.00022 -0.00018 1.97325 A31 2.03458 0.00000 -0.00008 0.00004 -0.00003 2.03454 A32 1.69160 0.00001 0.00002 0.00005 0.00007 1.69167 A33 1.86842 -0.00001 -0.00007 0.00001 -0.00006 1.86836 A34 1.94294 -0.00001 -0.00017 0.00014 -0.00003 1.94291 D1 -0.92880 0.00002 0.00047 0.00018 0.00065 -0.92815 D2 3.09531 0.00000 0.00031 0.00024 0.00055 3.09586 D3 1.10885 0.00001 0.00051 0.00002 0.00053 1.10937 D4 2.23941 0.00000 0.00032 -0.00144 -0.00111 2.23830 D5 -0.01966 -0.00001 0.00017 -0.00138 -0.00121 -0.02088 D6 -2.00612 -0.00001 0.00036 -0.00160 -0.00124 -2.00736 D7 0.03746 -0.00002 -0.00052 -0.00041 -0.00093 0.03652 D8 -3.11222 0.00001 0.00024 0.00066 0.00090 -3.11132 D9 -3.13291 0.00000 -0.00036 0.00134 0.00097 -3.13193 D10 0.00060 0.00003 0.00040 0.00241 0.00281 0.00341 D11 0.87950 -0.00001 -0.00033 0.00005 -0.00028 0.87922 D12 -2.26582 0.00000 -0.00018 0.00055 0.00037 -2.26545 D13 -3.14085 0.00000 -0.00015 -0.00007 -0.00021 -3.14106 D14 -0.00298 0.00001 0.00001 0.00043 0.00044 -0.00255 D15 -1.14019 -0.00001 -0.00019 -0.00007 -0.00026 -1.14045 D16 1.99768 0.00000 -0.00004 0.00042 0.00039 1.99806 D17 -1.04415 0.00001 -0.00036 0.00062 0.00026 -1.04389 D18 0.99785 0.00002 -0.00027 0.00062 0.00035 0.99820 D19 3.12112 0.00001 -0.00028 0.00058 0.00030 3.12142 D20 0.88449 0.00003 0.00046 0.00040 0.00086 0.88536 D21 -2.24957 0.00000 -0.00025 -0.00060 -0.00085 -2.25041 D22 3.12328 0.00002 0.00032 0.00025 0.00057 3.12385 D23 -0.01078 -0.00001 -0.00039 -0.00075 -0.00114 -0.01192 D24 -1.05850 0.00002 0.00041 0.00028 0.00069 -1.05781 D25 2.09063 -0.00001 -0.00030 -0.00072 -0.00102 2.08961 D26 -0.87296 -0.00001 -0.00031 -0.00011 -0.00042 -0.87339 D27 2.27911 0.00000 -0.00005 0.00002 -0.00004 2.27908 D28 -3.12101 0.00000 -0.00018 0.00014 -0.00004 -3.12105 D29 0.03107 0.00001 0.00008 0.00027 0.00035 0.03142 D30 1.07945 -0.00001 -0.00020 -0.00001 -0.00022 1.07924 D31 -2.05166 0.00000 0.00006 0.00011 0.00017 -2.05148 D32 0.93709 0.00000 -0.00025 0.00031 0.00006 0.93715 D33 2.94173 0.00000 -0.00045 0.00049 0.00004 2.94177 D34 -1.08201 0.00000 -0.00018 0.00036 0.00018 -1.08184 D35 0.92263 -0.00001 -0.00039 0.00054 0.00015 0.92278 D36 3.08353 0.00000 -0.00018 0.00022 0.00003 3.08356 D37 -1.19501 -0.00001 -0.00039 0.00039 0.00001 -1.19501 D38 -0.00164 0.00001 0.00031 -0.00005 0.00026 -0.00138 D39 3.12917 0.00000 0.00004 -0.00018 -0.00014 3.12903 D40 -3.13935 0.00000 0.00015 -0.00057 -0.00042 -3.13976 D41 -0.00854 -0.00001 -0.00012 -0.00070 -0.00082 -0.00936 D42 -0.00761 -0.00001 -0.00023 -0.00040 -0.00063 -0.00825 D43 -3.13600 -0.00001 -0.00032 0.00023 -0.00009 -3.13609 D44 3.12974 0.00001 -0.00006 0.00016 0.00011 3.12985 D45 0.00136 0.00001 -0.00015 0.00080 0.00065 0.00200 D46 -0.00223 -0.00001 -0.00015 0.00005 -0.00010 -0.00232 D47 3.12020 0.00000 -0.00005 0.00003 -0.00002 3.12018 D48 -3.13197 0.00000 0.00015 0.00019 0.00034 -3.13163 D49 -0.00955 0.00001 0.00024 0.00018 0.00042 -0.00913 D50 0.06386 -0.00001 0.00032 -0.00066 -0.00034 0.06352 D51 -1.88003 -0.00001 0.00044 -0.00073 -0.00029 -1.88032 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001217 0.001800 YES RMS Displacement 0.000240 0.001200 YES Predicted change in Energy=-1.996361D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5144 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3427 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0795 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5266 -DE/DX = 0.0 ! ! R5 R(2,10) 1.1084 -DE/DX = 0.0 ! ! R6 R(2,17) 1.4443 -DE/DX = -0.0001 ! ! R7 R(3,4) 1.4928 -DE/DX = 0.0 ! ! R8 R(3,8) 1.5099 -DE/DX = 0.0 ! ! R9 R(3,9) 1.1045 -DE/DX = 0.0 ! ! R10 R(3,18) 1.8796 -DE/DX = -0.0001 ! ! R11 R(4,6) 1.0831 -DE/DX = 0.0 ! ! R12 R(7,8) 1.4843 -DE/DX = 0.0 ! ! R13 R(7,14) 1.3334 -DE/DX = 0.0 ! ! R14 R(8,11) 1.3354 -DE/DX = -0.0001 ! ! R15 R(11,12) 1.0798 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0807 -DE/DX = 0.0 ! ! R17 R(14,15) 1.081 -DE/DX = 0.0 ! ! R18 R(14,16) 1.082 -DE/DX = 0.0 ! ! R19 R(17,18) 1.7019 -DE/DX = 0.0 ! ! R20 R(18,19) 1.4559 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.9721 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.0231 -DE/DX = 0.0 ! ! A3 A(4,1,5) 125.9849 -DE/DX = 0.0 ! ! A4 A(1,2,7) 108.7528 -DE/DX = 0.0 ! ! A5 A(1,2,10) 114.7175 -DE/DX = 0.0 ! ! A6 A(1,2,17) 106.7756 -DE/DX = 0.0 ! ! A7 A(7,2,10) 114.3276 -DE/DX = 0.0 ! ! A8 A(7,2,17) 108.3765 -DE/DX = 0.0 ! ! A9 A(10,2,17) 103.3268 -DE/DX = 0.0 ! ! A10 A(4,3,8) 110.1635 -DE/DX = 0.0 ! ! A11 A(4,3,9) 113.9919 -DE/DX = 0.0 ! ! A12 A(4,3,18) 104.8252 -DE/DX = 0.0 ! ! A13 A(8,3,9) 113.02 -DE/DX = 0.0 ! ! A14 A(8,3,18) 103.9935 -DE/DX = 0.0 ! ! A15 A(9,3,18) 110.0543 -DE/DX = 0.0 ! ! A16 A(1,4,3) 116.1068 -DE/DX = 0.0 ! ! A17 A(1,4,6) 125.2205 -DE/DX = 0.0 ! ! A18 A(3,4,6) 118.6711 -DE/DX = 0.0 ! ! A19 A(2,7,8) 112.3673 -DE/DX = 0.0 ! ! A20 A(2,7,14) 122.0542 -DE/DX = 0.0 ! ! A21 A(8,7,14) 125.5781 -DE/DX = 0.0 ! ! A22 A(3,8,7) 112.3581 -DE/DX = 0.0 ! ! A23 A(3,8,11) 122.5999 -DE/DX = 0.0 ! ! A24 A(7,8,11) 125.039 -DE/DX = 0.0 ! ! A25 A(8,11,12) 123.5887 -DE/DX = 0.0 ! ! A26 A(8,11,13) 123.4263 -DE/DX = 0.0 ! ! A27 A(12,11,13) 112.9771 -DE/DX = 0.0 ! ! A28 A(7,14,15) 123.5509 -DE/DX = 0.0 ! ! A29 A(7,14,16) 123.3762 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.0691 -DE/DX = 0.0 ! ! A31 A(2,17,18) 116.5727 -DE/DX = 0.0 ! ! A32 A(3,18,17) 96.9216 -DE/DX = 0.0 ! ! A33 A(3,18,19) 107.0528 -DE/DX = 0.0 ! ! A34 A(17,18,19) 111.3223 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -53.2165 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) 177.348 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 63.5322 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 128.3089 -DE/DX = 0.0 ! ! D5 D(5,1,2,10) -1.1266 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -114.9424 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 2.1461 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -178.3173 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -179.5023 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0342 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 50.3917 -DE/DX = 0.0 ! ! D12 D(1,2,7,14) -129.8219 -DE/DX = 0.0 ! ! D13 D(10,2,7,8) -179.9574 -DE/DX = 0.0 ! ! D14 D(10,2,7,14) -0.1709 -DE/DX = 0.0 ! ! D15 D(17,2,7,8) -65.328 -DE/DX = 0.0 ! ! D16 D(17,2,7,14) 114.4585 -DE/DX = 0.0 ! ! D17 D(1,2,17,18) -59.8255 -DE/DX = 0.0 ! ! D18 D(7,2,17,18) 57.1725 -DE/DX = 0.0 ! ! D19 D(10,2,17,18) 178.8271 -DE/DX = 0.0 ! ! D20 D(8,3,4,1) 50.6778 -DE/DX = 0.0 ! ! D21 D(8,3,4,6) -128.8907 -DE/DX = 0.0 ! ! D22 D(9,3,4,1) 178.9507 -DE/DX = 0.0 ! ! D23 D(9,3,4,6) -0.6178 -DE/DX = 0.0 ! ! D24 D(18,3,4,1) -60.6474 -DE/DX = 0.0 ! ! D25 D(18,3,4,6) 119.7841 -DE/DX = 0.0 ! ! D26 D(4,3,8,7) -50.0172 -DE/DX = 0.0 ! ! D27 D(4,3,8,11) 130.5836 -DE/DX = 0.0 ! ! D28 D(9,3,8,7) -178.8207 -DE/DX = 0.0 ! ! D29 D(9,3,8,11) 1.7801 -DE/DX = 0.0 ! ! D30 D(18,3,8,7) 61.848 -DE/DX = 0.0 ! ! D31 D(18,3,8,11) -117.5512 -DE/DX = 0.0 ! ! D32 D(4,3,18,17) 53.6911 -DE/DX = 0.0 ! ! D33 D(4,3,18,19) 168.5487 -DE/DX = 0.0 ! ! D34 D(8,3,18,17) -61.9947 -DE/DX = 0.0 ! ! D35 D(8,3,18,19) 52.8628 -DE/DX = 0.0 ! ! D36 D(9,3,18,17) 176.6732 -DE/DX = 0.0 ! ! D37 D(9,3,18,19) -68.4692 -DE/DX = 0.0 ! ! D38 D(2,7,8,3) -0.0938 -DE/DX = 0.0 ! ! D39 D(2,7,8,11) 179.2881 -DE/DX = 0.0 ! ! D40 D(14,7,8,3) -179.8713 -DE/DX = 0.0 ! ! D41 D(14,7,8,11) -0.4894 -DE/DX = 0.0 ! ! D42 D(2,7,14,15) -0.4362 -DE/DX = 0.0 ! ! D43 D(2,7,14,16) -179.6795 -DE/DX = 0.0 ! ! D44 D(8,7,14,15) 179.321 -DE/DX = 0.0 ! ! D45 D(8,7,14,16) 0.0777 -DE/DX = 0.0 ! ! D46 D(3,8,11,12) -0.1275 -DE/DX = 0.0 ! ! D47 D(3,8,11,13) 178.7744 -DE/DX = 0.0 ! ! D48 D(7,8,11,12) -179.4489 -DE/DX = 0.0 ! ! D49 D(7,8,11,13) -0.547 -DE/DX = 0.0 ! ! D50 D(2,17,18,3) 3.6588 -DE/DX = 0.0 ! ! D51 D(2,17,18,19) -107.7178 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.945738 0.355457 1.339371 2 6 0 -0.478312 0.221321 0.989788 3 6 0 -1.408883 2.689275 1.093747 4 6 0 -2.397779 1.617565 1.413208 5 1 0 -2.522664 -0.537000 1.528876 6 1 0 -3.408663 1.904660 1.675363 7 6 0 -0.204548 1.008523 -0.289220 8 6 0 -0.729628 2.395198 -0.222307 9 1 0 -1.822110 3.712127 1.147441 10 1 0 -0.098645 -0.819932 0.975188 11 6 0 -0.617855 3.305022 -1.193365 12 1 0 -1.001783 4.311328 -1.116215 13 1 0 -0.117936 3.115068 -2.132463 14 6 0 0.441724 0.472866 -1.325204 15 1 0 0.820085 -0.539739 -1.334563 16 1 0 0.651581 1.012358 -2.239361 17 8 0 0.264462 0.831423 2.067739 18 16 0 -0.042825 2.478339 2.367401 19 8 0 1.072051 3.311258 1.939648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514444 0.000000 3 C 2.407333 2.639615 0.000000 4 C 1.342651 2.411045 1.492827 0.000000 5 H 1.079460 2.246117 3.440740 2.161279 0.000000 6 H 2.157097 3.448274 2.225537 1.083067 2.601568 7 C 2.471952 1.526596 2.487559 2.842438 3.326826 8 C 2.842236 2.501614 1.509923 2.462184 3.857382 9 H 3.364425 3.743844 1.104475 2.188428 4.323349 10 H 2.219442 1.108409 3.747709 3.379242 2.502497 11 C 4.108280 3.780852 2.497149 3.579087 5.079372 12 H 4.750776 4.630057 2.771411 3.950082 5.728514 13 H 4.796868 4.272247 3.500896 4.473475 5.703132 14 C 3.579626 2.503783 3.766768 4.107556 4.237121 15 H 3.949820 2.769053 4.614274 4.749617 4.401506 16 H 4.470448 3.511382 4.262297 4.796471 5.164876 17 O 2.375300 1.444270 2.683349 2.852010 3.151353 18 S 3.030602 2.679849 1.879575 2.682764 3.993118 19 O 4.266632 3.585188 2.693965 3.896853 5.282026 6 7 8 9 10 6 H 0.000000 7 C 3.863806 0.000000 8 C 3.319489 1.484268 0.000000 9 H 2.462273 3.462654 2.191810 0.000000 10 H 4.343946 2.225577 3.488438 4.851759 0.000000 11 C 4.240191 2.502440 1.335375 2.663707 4.689078 12 H 4.402049 3.496860 2.131829 2.481153 5.614220 13 H 5.176245 2.800460 2.130980 3.744123 5.014189 14 C 5.087132 1.333364 2.506752 4.661730 2.693535 15 H 5.737338 2.130664 3.500368 5.587477 2.501504 16 H 5.710240 2.129794 2.808646 4.987818 3.775374 17 O 3.846770 2.409687 2.945831 3.674124 2.013079 18 S 3.483803 3.040419 2.680522 2.485235 3.580497 19 O 4.703739 3.449660 2.959606 3.027286 4.400846 11 12 13 14 15 11 C 0.000000 12 H 1.079817 0.000000 13 H 1.080697 1.801384 0.000000 14 C 3.026746 4.106236 2.818885 0.000000 15 H 4.107286 5.186496 3.856701 1.081025 0.000000 16 H 2.821681 3.857237 2.241646 1.082023 1.804455 17 O 4.187120 4.883716 4.796140 3.416438 3.710049 18 S 3.700422 4.051547 4.545309 4.229898 4.853652 19 O 3.559719 3.826125 4.246957 4.371847 5.061040 16 17 18 19 16 H 0.000000 17 O 4.328245 0.000000 18 S 4.884010 1.701926 0.000000 19 O 4.788096 2.611166 1.455911 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 -0.138050 -1.911382 0.862461 2 6 0 -0.458284 -1.404743 -0.528333 3 6 0 0.457879 0.401366 1.164647 4 6 0 0.350735 -0.986461 1.704079 5 1 0 -0.289969 -2.956223 1.087099 6 1 0 0.658624 -1.172073 2.725738 7 6 0 -1.375474 -0.190227 -0.409134 8 6 0 -0.852817 0.820950 0.543443 9 1 0 0.846520 1.136836 1.891219 10 1 0 -0.817861 -2.181073 -1.233022 11 6 0 -1.444826 1.983380 0.828941 12 1 0 -1.038832 2.706576 1.520434 13 1 0 -2.372666 2.305466 0.378077 14 6 0 -2.508253 -0.087914 -1.104981 15 1 0 -2.853062 -0.841358 -1.799275 16 1 0 -3.171283 0.764760 -1.040870 17 8 0 0.790606 -0.976455 -1.113787 18 16 0 1.629440 0.259611 -0.298280 19 8 0 1.557150 1.518142 -1.026669 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3568486 1.1202973 0.9694069 ********************************************************************** 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 -- -1.17307 -1.11264 -1.03891 -1.01202 -0.98348 Alpha occ. eigenvalues -- -0.90309 -0.86572 -0.79888 -0.78175 -0.71129 Alpha occ. eigenvalues -- -0.64586 -0.63744 -0.61303 -0.59766 -0.55690 Alpha occ. eigenvalues -- -0.54778 -0.52783 -0.51910 -0.50483 -0.49431 Alpha occ. eigenvalues -- -0.47266 -0.46706 -0.45292 -0.43332 -0.40920 Alpha occ. eigenvalues -- -0.39727 -0.38787 -0.36009 -0.32185 Alpha virt. eigenvalues -- -0.00886 -0.00174 0.01789 0.03445 0.04163 Alpha virt. eigenvalues -- 0.06333 0.11377 0.11651 0.12699 0.13549 Alpha virt. eigenvalues -- 0.13606 0.14836 0.18334 0.18882 0.20157 Alpha virt. eigenvalues -- 0.20266 0.20384 0.20430 0.20697 0.20983 Alpha virt. eigenvalues -- 0.21186 0.21350 0.22115 0.22386 0.22820 Alpha virt. eigenvalues -- 0.23226 0.23516 0.26766 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17307 -1.11264 -1.03891 -1.01202 -0.98348 1 1 C 1S 0.17478 -0.27806 0.00489 0.27680 -0.30046 2 1PX 0.01774 -0.01208 0.01521 0.06690 0.02344 3 1PY 0.08758 -0.09799 -0.02356 0.08492 -0.02180 4 1PZ -0.02624 0.03714 -0.06053 0.12409 0.02418 5 2 C 1S 0.22341 -0.33406 0.13863 -0.14187 -0.26746 6 1PX 0.06385 -0.04638 0.18654 0.03321 0.13100 7 1PY 0.07651 -0.04939 -0.00382 -0.08532 0.04361 8 1PZ 0.03639 -0.04567 -0.08110 0.13521 -0.07848 9 3 C 1S 0.28073 -0.14223 -0.20741 0.26637 0.19894 10 1PX -0.00428 0.07507 0.09092 0.02391 -0.04861 11 1PY -0.04006 0.08377 -0.03690 -0.11077 0.09279 12 1PZ -0.09240 -0.01357 -0.00230 0.05628 -0.02585 13 4 C 1S 0.19191 -0.24197 -0.09617 0.42540 -0.11809 14 1PX -0.01450 0.03870 0.01895 -0.01327 0.04359 15 1PY 0.03311 0.01107 -0.05241 -0.00764 0.12820 16 1PZ -0.08719 0.08992 0.00058 -0.06071 0.04416 17 5 H 1S 0.04185 -0.08237 0.00584 0.09554 -0.12746 18 6 H 1S 0.04957 -0.06934 -0.03817 0.16656 -0.03876 19 7 C 1S 0.17646 -0.24565 -0.24642 -0.37337 -0.20937 20 1PX 0.07432 -0.05255 0.06653 0.10892 0.06512 21 1PY -0.00747 0.03892 -0.10338 -0.02029 0.14317 22 1PZ 0.03173 -0.02203 -0.04869 0.09227 0.09325 23 8 C 1S 0.20700 -0.17610 -0.39829 -0.10701 0.30646 24 1PX 0.06400 0.00078 0.04215 0.13477 0.01770 25 1PY -0.05378 0.06569 -0.04437 -0.02507 0.15533 26 1PZ -0.01208 0.01203 -0.01089 0.10164 0.08512 27 9 H 1S 0.08796 -0.03198 -0.09515 0.10519 0.10479 28 10 H 1S 0.05776 -0.11220 0.05467 -0.08316 -0.13209 29 11 C 1S 0.06488 -0.06309 -0.30864 -0.12908 0.35027 30 1PX 0.02938 -0.01300 -0.04963 0.01613 0.06931 31 1PY -0.04172 0.04181 0.11155 0.04089 -0.07957 32 1PZ -0.00973 0.00964 0.02898 0.04086 -0.00382 33 12 H 1S 0.02278 -0.01772 -0.11012 -0.03075 0.14835 34 13 H 1S 0.01769 -0.02297 -0.11710 -0.07394 0.11969 35 14 C 1S 0.04780 -0.10524 -0.19787 -0.38441 -0.23486 36 1PX 0.03652 -0.05629 -0.05604 -0.10643 -0.06217 37 1PY -0.00325 0.01251 -0.02146 0.00551 0.05228 38 1PZ 0.01947 -0.03237 -0.05850 -0.06062 -0.01988 39 15 H 1S 0.01494 -0.03803 -0.05868 -0.14601 -0.11125 40 16 H 1S 0.01419 -0.03215 -0.08935 -0.14878 -0.06575 41 17 O 1S 0.30085 -0.21555 0.60746 -0.26031 0.34519 42 1PX -0.03896 0.12731 -0.06879 0.07617 0.07517 43 1PY 0.09024 0.06132 0.01341 -0.00368 0.07380 44 1PZ 0.11808 -0.08197 0.09928 -0.00176 0.02974 45 18 S 1S 0.52365 0.27526 0.06843 0.03627 0.07442 46 1PX -0.16444 0.03637 -0.04435 -0.00550 -0.08396 47 1PY 0.11602 0.25326 -0.13568 0.00459 -0.14273 48 1PZ -0.07549 -0.14125 -0.08491 0.10358 0.03360 49 1D 0 -0.00738 -0.00602 -0.00680 0.00882 0.00350 50 1D+1 -0.00525 0.00463 0.01419 -0.01370 0.00082 51 1D-1 -0.03229 -0.04491 0.01448 -0.00075 0.03589 52 1D+2 -0.03515 -0.04620 -0.00455 0.00586 0.01428 53 1D-2 0.01154 -0.00758 0.01863 -0.00313 0.01029 54 19 O 1S 0.39635 0.50352 -0.06036 -0.05301 -0.24211 55 1PX -0.01717 0.01600 -0.00396 -0.00010 -0.02216 56 1PY -0.20291 -0.19116 -0.00575 0.01454 0.03559 57 1PZ 0.11900 0.11175 -0.02591 0.01022 -0.02474 6 7 8 9 10 O O O O O Eigenvalues -- -0.90309 -0.86572 -0.79888 -0.78175 -0.71129 1 1 C 1S 0.24459 0.25752 0.20444 0.09813 0.25374 2 1PX -0.04529 0.09333 -0.03753 -0.03839 -0.04283 3 1PY -0.05207 -0.00886 -0.04214 -0.10097 -0.18152 4 1PZ -0.10960 0.22474 -0.01624 -0.16446 -0.06096 5 2 C 1S 0.29094 -0.27943 -0.07817 0.18771 -0.12156 6 1PX 0.05524 0.08620 -0.09405 -0.02399 0.15196 7 1PY -0.10883 -0.05128 0.04010 -0.19315 -0.17694 8 1PZ 0.03268 0.04366 0.22741 0.01304 0.11051 9 3 C 1S -0.25418 -0.25358 -0.26006 0.11385 0.14313 10 1PX -0.09737 0.02558 -0.01009 0.20719 -0.15378 11 1PY 0.07353 -0.09293 -0.00730 0.09530 0.20613 12 1PZ -0.00913 0.07608 -0.23567 -0.02925 -0.08239 13 4 C 1S -0.12203 0.29834 -0.19074 -0.15821 -0.23650 14 1PX -0.06755 -0.02316 -0.07379 0.05031 -0.09723 15 1PY -0.14734 -0.21911 -0.18217 0.02657 -0.05534 16 1PZ -0.03710 0.03159 -0.12960 -0.05568 -0.15021 17 5 H 1S 0.13036 0.14178 0.11743 0.08670 0.22415 18 6 H 1S -0.07019 0.16998 -0.15501 -0.09683 -0.21101 19 7 C 1S -0.13207 -0.09602 0.13906 -0.23060 -0.18985 20 1PX 0.15598 -0.21682 0.08145 -0.10634 -0.08218 21 1PY -0.04159 0.10663 0.06992 -0.15823 0.15122 22 1PZ 0.09481 -0.06620 0.12704 -0.15702 0.06394 23 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32 1PZ 1.09082 33 12 H 1S 0.83921 34 13 H 1S 0.83723 35 14 C 1S 1.12116 36 1PX 1.03339 37 1PY 1.12288 38 1PZ 1.03417 39 15 H 1S 0.84309 40 16 H 1S 0.83929 41 17 O 1S 1.88041 42 1PX 1.42544 43 1PY 1.61676 44 1PZ 1.64974 45 18 S 1S 1.85374 46 1PX 1.03409 47 1PY 0.76771 48 1PZ 0.80312 49 1D 0 0.06490 50 1D+1 0.05155 51 1D-1 0.07003 52 1D+2 0.08336 53 1D-2 0.09418 54 19 O 1S 1.88302 55 1PX 1.73953 56 1PY 1.41129 57 1PZ 1.61890 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.250101 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.843464 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.414484 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.095701 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.835816 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850328 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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0.000000 8 C 0.000000 3.912308 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.821123 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851086 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.360091 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839213 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.837232 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.311603 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.843094 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839295 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.572347 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.822684 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.652744 Mulliken charges: 1 1 C -0.250101 2 C 0.156536 3 C -0.414484 4 C -0.095701 5 H 0.164184 6 H 0.149672 7 C -0.047286 8 C 0.087692 9 H 0.178877 10 H 0.148914 11 C -0.360091 12 H 0.160787 13 H 0.162768 14 C -0.311603 15 H 0.156906 16 H 0.160705 17 O -0.572347 18 S 1.177316 19 O -0.652744 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.085917 2 C 0.305450 3 C -0.235607 4 C 0.053971 7 C -0.047286 8 C 0.087692 11 C -0.036536 14 C 0.006009 17 O -0.572347 18 S 1.177316 19 O -0.652744 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7535 Y= -1.5149 Z= 3.4983 Tot= 3.8860 N-N= 3.528291333172D+02 E-N=-6.337306447290D+02 KE=-3.453666983239D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173069 -0.998786 2 O -1.112639 -0.981497 3 O -1.038913 -0.956314 4 O -1.012018 -1.000951 5 O -0.983484 -0.946062 6 O -0.903093 -0.878566 7 O -0.865722 -0.847412 8 O -0.798883 -0.728318 9 O -0.781749 -0.749403 10 O -0.711294 -0.715802 11 O -0.645857 -0.621704 12 O -0.637439 -0.551005 13 O -0.613031 -0.595412 14 O -0.597663 -0.544878 15 O -0.556903 -0.514806 16 O -0.547776 -0.455863 17 O -0.527825 -0.491509 18 O -0.519100 -0.510267 19 O -0.504831 -0.471510 20 O -0.494309 -0.421215 21 O -0.472657 -0.400515 22 O -0.467063 -0.398248 23 O -0.452916 -0.421703 24 O -0.433323 -0.421738 25 O -0.409202 -0.345638 26 O -0.397272 -0.289708 27 O -0.387866 -0.366378 28 O -0.360090 -0.364126 29 O -0.321849 -0.279000 30 V -0.008858 -0.212909 31 V -0.001742 -0.250284 32 V 0.017887 -0.189981 33 V 0.034449 -0.195118 34 V 0.041632 -0.142538 35 V 0.063328 -0.236715 36 V 0.113770 -0.216475 37 V 0.116512 -0.147312 38 V 0.126990 -0.229992 39 V 0.135485 -0.201797 40 V 0.136059 -0.215846 41 V 0.148362 -0.241084 42 V 0.183339 -0.238066 43 V 0.188820 -0.256810 44 V 0.201568 -0.213001 45 V 0.202659 -0.185820 46 V 0.203844 -0.173683 47 V 0.204295 -0.194662 48 V 0.206966 -0.168971 49 V 0.209827 -0.164432 50 V 0.211856 -0.214883 51 V 0.213496 -0.223854 52 V 0.221154 -0.246446 53 V 0.223860 -0.241728 54 V 0.228197 -0.129159 55 V 0.232257 -0.122747 56 V 0.235159 -0.246451 57 V 0.267665 -0.036077 Total kinetic energy from orbitals=-3.453666983239D+01 1|1| IMPERIAL COLLEGE-CHWS-286|FOpt|RPM6|ZDO|C8H8O2S1|PS4615|07-Feb-20 18|0||# opt=noeigen freq pm6 geom=connectivity gfprint integral=grid=u ltrafine pop=full||Title Card Required||0,1|C,-1.9457380716,0.35545699 08,1.3393711338|C,-0.4783119371,0.2213214627,0.9897884244|C,-1.4088834 852,2.6892753366,1.0937469995|C,-2.3977792695,1.6175652842,1.413207775 1|H,-2.5226637048,-0.5369998231,1.5288755435|H,-3.4086625667,1.9046602 005,1.6753631462|C,-0.204548261,1.0085230933,-0.2892201516|C,-0.729628 4228,2.3951975695,-0.2223074881|H,-1.8221101647,3.7121268422,1.1474407 085|H,-0.0986445056,-0.8199321429,0.9751884109|C,-0.617855108,3.305022 045,-1.1933652023|H,-1.0017828891,4.3113284797,-1.1162153426|H,-0.1179 35552,3.1150684157,-2.1324625259|C,0.4417236441,0.4728664874,-1.325204 2304|H,0.8200854117,-0.5397392027,-1.3345626098|H,0.651580686,1.012357 584,-2.2393609491|O,0.2644619914,0.8314233559,2.0677390942|S,-0.042825 2053,2.4783385699,2.3674008583|O,1.0720513904,3.3112584612,1.939648275 1||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0323586|RMSD=4.336e-009|RM SF=4.656e-005|Dipole=-1.5073867,-0.1621144,-0.1973425|PG=C01 [X(C8H8O2 S1)]||@ BETTER TO HUNT IN FIELDS, FOR HEALTH UNBOUGHT THAN FEE THE DOCTOR FOR A NAUSEOUS DRAUGHT. THE WISE, FOR CURE, ON EXERCISE DEPEND; GOD NEVER MADE HIS WORK FOR MAN TO MEND. -- JOHN DRYDEN (1631-1700) Job cpu time: 0 days 0 hours 0 minutes 44.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 10:41:34 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\exo\product_min_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.9457380716,0.3554569908,1.3393711338 C,0,-0.4783119371,0.2213214627,0.9897884244 C,0,-1.4088834852,2.6892753366,1.0937469995 C,0,-2.3977792695,1.6175652842,1.4132077751 H,0,-2.5226637048,-0.5369998231,1.5288755435 H,0,-3.4086625667,1.9046602005,1.6753631462 C,0,-0.204548261,1.0085230933,-0.2892201516 C,0,-0.7296284228,2.3951975695,-0.2223074881 H,0,-1.8221101647,3.7121268422,1.1474407085 H,0,-0.0986445056,-0.8199321429,0.9751884109 C,0,-0.617855108,3.305022045,-1.1933652023 H,0,-1.0017828891,4.3113284797,-1.1162153426 H,0,-0.117935552,3.1150684157,-2.1324625259 C,0,0.4417236441,0.4728664874,-1.3252042304 H,0,0.8200854117,-0.5397392027,-1.3345626098 H,0,0.651580686,1.012357584,-2.2393609491 O,0,0.2644619914,0.8314233559,2.0677390942 S,0,-0.0428252053,2.4783385699,2.3674008583 O,0,1.0720513904,3.3112584612,1.9396482751 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5144 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3427 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0795 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.5266 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.1084 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.4443 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4928 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.5099 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.1045 calculate D2E/DX2 analytically ! ! R10 R(3,18) 1.8796 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0831 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.4843 calculate D2E/DX2 analytically ! ! R13 R(7,14) 1.3334 calculate D2E/DX2 analytically ! ! R14 R(8,11) 1.3354 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0798 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0807 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.081 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.082 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.7019 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.4559 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.9721 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.0231 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 125.9849 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 108.7528 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 114.7175 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 106.7756 calculate D2E/DX2 analytically ! ! A7 A(7,2,10) 114.3276 calculate D2E/DX2 analytically ! ! A8 A(7,2,17) 108.3765 calculate D2E/DX2 analytically ! ! A9 A(10,2,17) 103.3268 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 110.1635 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 113.9919 calculate D2E/DX2 analytically ! ! A12 A(4,3,18) 104.8252 calculate D2E/DX2 analytically ! ! A13 A(8,3,9) 113.02 calculate D2E/DX2 analytically ! ! A14 A(8,3,18) 103.9935 calculate D2E/DX2 analytically ! ! A15 A(9,3,18) 110.0543 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 116.1068 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 125.2205 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 118.6711 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 112.3673 calculate D2E/DX2 analytically ! ! A20 A(2,7,14) 122.0542 calculate D2E/DX2 analytically ! ! A21 A(8,7,14) 125.5781 calculate D2E/DX2 analytically ! ! A22 A(3,8,7) 112.3581 calculate D2E/DX2 analytically ! ! A23 A(3,8,11) 122.5999 calculate D2E/DX2 analytically ! ! A24 A(7,8,11) 125.039 calculate D2E/DX2 analytically ! ! A25 A(8,11,12) 123.5887 calculate D2E/DX2 analytically ! ! A26 A(8,11,13) 123.4263 calculate D2E/DX2 analytically ! ! A27 A(12,11,13) 112.9771 calculate D2E/DX2 analytically ! ! A28 A(7,14,15) 123.5509 calculate D2E/DX2 analytically ! ! A29 A(7,14,16) 123.3762 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.0691 calculate D2E/DX2 analytically ! ! A31 A(2,17,18) 116.5727 calculate D2E/DX2 analytically ! ! A32 A(3,18,17) 96.9216 calculate D2E/DX2 analytically ! ! A33 A(3,18,19) 107.0528 calculate D2E/DX2 analytically ! ! A34 A(17,18,19) 111.3223 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -53.2165 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) 177.348 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 63.5322 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 128.3089 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,10) -1.1266 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) -114.9424 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 2.1461 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -178.3173 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -179.5023 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0342 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 50.3917 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,14) -129.8219 calculate D2E/DX2 analytically ! ! D13 D(10,2,7,8) -179.9574 calculate D2E/DX2 analytically ! ! D14 D(10,2,7,14) -0.1709 calculate D2E/DX2 analytically ! ! D15 D(17,2,7,8) -65.328 calculate D2E/DX2 analytically ! ! D16 D(17,2,7,14) 114.4585 calculate D2E/DX2 analytically ! ! D17 D(1,2,17,18) -59.8255 calculate D2E/DX2 analytically ! ! D18 D(7,2,17,18) 57.1725 calculate D2E/DX2 analytically ! ! D19 D(10,2,17,18) 178.8271 calculate D2E/DX2 analytically ! ! D20 D(8,3,4,1) 50.6778 calculate D2E/DX2 analytically ! ! D21 D(8,3,4,6) -128.8907 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,1) 178.9507 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,6) -0.6178 calculate D2E/DX2 analytically ! ! D24 D(18,3,4,1) -60.6474 calculate D2E/DX2 analytically ! ! D25 D(18,3,4,6) 119.7841 calculate D2E/DX2 analytically ! ! D26 D(4,3,8,7) -50.0172 calculate D2E/DX2 analytically ! ! D27 D(4,3,8,11) 130.5836 calculate D2E/DX2 analytically ! ! D28 D(9,3,8,7) -178.8207 calculate D2E/DX2 analytically ! ! D29 D(9,3,8,11) 1.7801 calculate D2E/DX2 analytically ! ! D30 D(18,3,8,7) 61.848 calculate D2E/DX2 analytically ! ! D31 D(18,3,8,11) -117.5512 calculate D2E/DX2 analytically ! ! D32 D(4,3,18,17) 53.6911 calculate D2E/DX2 analytically ! ! D33 D(4,3,18,19) 168.5487 calculate D2E/DX2 analytically ! ! D34 D(8,3,18,17) -61.9947 calculate D2E/DX2 analytically ! ! D35 D(8,3,18,19) 52.8628 calculate D2E/DX2 analytically ! ! D36 D(9,3,18,17) 176.6732 calculate D2E/DX2 analytically ! ! D37 D(9,3,18,19) -68.4692 calculate D2E/DX2 analytically ! ! D38 D(2,7,8,3) -0.0938 calculate D2E/DX2 analytically ! ! D39 D(2,7,8,11) 179.2881 calculate D2E/DX2 analytically ! ! D40 D(14,7,8,3) -179.8713 calculate D2E/DX2 analytically ! ! D41 D(14,7,8,11) -0.4894 calculate D2E/DX2 analytically ! ! D42 D(2,7,14,15) -0.4362 calculate D2E/DX2 analytically ! ! D43 D(2,7,14,16) -179.6795 calculate D2E/DX2 analytically ! ! D44 D(8,7,14,15) 179.321 calculate D2E/DX2 analytically ! ! D45 D(8,7,14,16) 0.0777 calculate D2E/DX2 analytically ! ! D46 D(3,8,11,12) -0.1275 calculate D2E/DX2 analytically ! ! D47 D(3,8,11,13) 178.7744 calculate D2E/DX2 analytically ! ! D48 D(7,8,11,12) -179.4489 calculate D2E/DX2 analytically ! ! D49 D(7,8,11,13) -0.547 calculate D2E/DX2 analytically ! ! D50 D(2,17,18,3) 3.6588 calculate D2E/DX2 analytically ! ! D51 D(2,17,18,19) -107.7178 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 -1.945738 0.355457 1.339371 2 6 0 -0.478312 0.221321 0.989788 3 6 0 -1.408883 2.689275 1.093747 4 6 0 -2.397779 1.617565 1.413208 5 1 0 -2.522664 -0.537000 1.528876 6 1 0 -3.408663 1.904660 1.675363 7 6 0 -0.204548 1.008523 -0.289220 8 6 0 -0.729628 2.395198 -0.222307 9 1 0 -1.822110 3.712127 1.147441 10 1 0 -0.098645 -0.819932 0.975188 11 6 0 -0.617855 3.305022 -1.193365 12 1 0 -1.001783 4.311328 -1.116215 13 1 0 -0.117936 3.115068 -2.132463 14 6 0 0.441724 0.472866 -1.325204 15 1 0 0.820085 -0.539739 -1.334563 16 1 0 0.651581 1.012358 -2.239361 17 8 0 0.264462 0.831423 2.067739 18 16 0 -0.042825 2.478339 2.367401 19 8 0 1.072051 3.311258 1.939648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514444 0.000000 3 C 2.407333 2.639615 0.000000 4 C 1.342651 2.411045 1.492827 0.000000 5 H 1.079460 2.246117 3.440740 2.161279 0.000000 6 H 2.157097 3.448274 2.225537 1.083067 2.601568 7 C 2.471952 1.526596 2.487559 2.842438 3.326826 8 C 2.842236 2.501614 1.509923 2.462184 3.857382 9 H 3.364425 3.743844 1.104475 2.188428 4.323349 10 H 2.219442 1.108409 3.747709 3.379242 2.502497 11 C 4.108280 3.780852 2.497149 3.579087 5.079372 12 H 4.750776 4.630057 2.771411 3.950082 5.728514 13 H 4.796868 4.272247 3.500896 4.473475 5.703132 14 C 3.579626 2.503783 3.766768 4.107556 4.237121 15 H 3.949820 2.769053 4.614274 4.749617 4.401506 16 H 4.470448 3.511382 4.262297 4.796471 5.164876 17 O 2.375300 1.444270 2.683349 2.852010 3.151353 18 S 3.030602 2.679849 1.879575 2.682764 3.993118 19 O 4.266632 3.585188 2.693965 3.896853 5.282026 6 7 8 9 10 6 H 0.000000 7 C 3.863806 0.000000 8 C 3.319489 1.484268 0.000000 9 H 2.462273 3.462654 2.191810 0.000000 10 H 4.343946 2.225577 3.488438 4.851759 0.000000 11 C 4.240191 2.502440 1.335375 2.663707 4.689078 12 H 4.402049 3.496860 2.131829 2.481153 5.614220 13 H 5.176245 2.800460 2.130980 3.744123 5.014189 14 C 5.087132 1.333364 2.506752 4.661730 2.693535 15 H 5.737338 2.130664 3.500368 5.587477 2.501504 16 H 5.710240 2.129794 2.808646 4.987818 3.775374 17 O 3.846770 2.409687 2.945831 3.674124 2.013079 18 S 3.483803 3.040419 2.680522 2.485235 3.580497 19 O 4.703739 3.449660 2.959606 3.027286 4.400846 11 12 13 14 15 11 C 0.000000 12 H 1.079817 0.000000 13 H 1.080697 1.801384 0.000000 14 C 3.026746 4.106236 2.818885 0.000000 15 H 4.107286 5.186496 3.856701 1.081025 0.000000 16 H 2.821681 3.857237 2.241646 1.082023 1.804455 17 O 4.187120 4.883716 4.796140 3.416438 3.710049 18 S 3.700422 4.051547 4.545309 4.229898 4.853652 19 O 3.559719 3.826125 4.246957 4.371847 5.061040 16 17 18 19 16 H 0.000000 17 O 4.328245 0.000000 18 S 4.884010 1.701926 0.000000 19 O 4.788096 2.611166 1.455911 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 -0.138050 -1.911382 0.862461 2 6 0 -0.458284 -1.404743 -0.528333 3 6 0 0.457879 0.401366 1.164647 4 6 0 0.350735 -0.986461 1.704079 5 1 0 -0.289969 -2.956223 1.087099 6 1 0 0.658624 -1.172073 2.725738 7 6 0 -1.375474 -0.190227 -0.409134 8 6 0 -0.852817 0.820950 0.543443 9 1 0 0.846520 1.136836 1.891219 10 1 0 -0.817861 -2.181073 -1.233022 11 6 0 -1.444826 1.983380 0.828941 12 1 0 -1.038832 2.706576 1.520434 13 1 0 -2.372666 2.305466 0.378077 14 6 0 -2.508253 -0.087914 -1.104981 15 1 0 -2.853062 -0.841358 -1.799275 16 1 0 -3.171283 0.764760 -1.040870 17 8 0 0.790606 -0.976455 -1.113787 18 16 0 1.629440 0.259611 -0.298280 19 8 0 1.557150 1.518142 -1.026669 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3568486 1.1202973 0.9694069 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.260877141488 -3.611988411600 1.629814517527 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 -0.866031981222 -2.654580281414 -0.998404827192 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 0.865265299085 0.758472434791 2.200863050003 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 0.662792152308 -1.864141471954 3.220242763456 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 -0.547961125229 -5.586451715207 2.054319652354 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 1.244618456742 -2.214896279788 5.150897989842 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 -2.599268721806 -0.359476039960 -0.773151828523 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 23 - 26 -1.611591356715 1.551371475368 1.026958961329 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 27 - 27 1.599690711496 2.148308666231 3.573885202024 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -1.545533201846 -4.121630969881 -2.330073726054 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 29 - 32 -2.730325718932 3.748045770029 1.566472175831 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 33 - 33 -1.963107992769 5.114688169534 2.873203211696 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 34 - 34 -4.483689832913 4.356699863744 0.714461861308 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 35 - 38 -4.739910596297 -0.166134102983 -2.088111472722 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 39 - 39 -5.391506084011 -1.589936712680 -3.400137065671 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 -5.992856235754 1.445187199080 -1.966960088329 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O17 Shell 17 SP 6 bf 41 - 44 1.494028637286 -1.845231815076 -2.104753306668 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 S18 Shell 18 SPD 6 bf 45 - 53 3.079194733451 0.490593242835 -0.563667348397 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 O19 Shell 19 SP 6 bf 54 - 57 2.942586107647 2.868872272569 -1.940124130967 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 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8291333172 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\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\exo\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323586433491E-01 A.U. after 2 cycles NFock= 1 Conv=0.11D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.46D-01 Max=1.95D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.42D-02 Max=5.49D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.52D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.40D-03 Max=3.03D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.24D-03 Max=8.04D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.56D-04 Max=1.73D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=6.92D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=1.82D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=5.53D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=1.08D-06 Max=8.81D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.78D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=4.63D-08 Max=4.00D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.14D-09 Max=5.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 93.04 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 -- -1.17307 -1.11264 -1.03891 -1.01202 -0.98348 Alpha occ. eigenvalues -- -0.90309 -0.86572 -0.79888 -0.78175 -0.71129 Alpha occ. eigenvalues -- -0.64586 -0.63744 -0.61303 -0.59766 -0.55690 Alpha occ. eigenvalues -- -0.54778 -0.52783 -0.51910 -0.50483 -0.49431 Alpha occ. eigenvalues -- -0.47266 -0.46706 -0.45292 -0.43332 -0.40920 Alpha occ. eigenvalues -- -0.39727 -0.38787 -0.36009 -0.32185 Alpha virt. eigenvalues -- -0.00886 -0.00174 0.01789 0.03445 0.04163 Alpha virt. eigenvalues -- 0.06333 0.11377 0.11651 0.12699 0.13549 Alpha virt. eigenvalues -- 0.13606 0.14836 0.18334 0.18882 0.20157 Alpha virt. eigenvalues -- 0.20266 0.20384 0.20430 0.20697 0.20983 Alpha virt. eigenvalues -- 0.21186 0.21350 0.22115 0.22386 0.22820 Alpha virt. eigenvalues -- 0.23226 0.23516 0.26766 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17307 -1.11264 -1.03891 -1.01202 -0.98348 1 1 C 1S 0.17478 -0.27806 0.00489 0.27680 -0.30046 2 1PX 0.01774 -0.01208 0.01521 0.06690 0.02344 3 1PY 0.08758 -0.09799 -0.02356 0.08492 -0.02180 4 1PZ -0.02624 0.03714 -0.06053 0.12409 0.02418 5 2 C 1S 0.22341 -0.33406 0.13863 -0.14187 -0.26746 6 1PX 0.06385 -0.04638 0.18654 0.03321 0.13100 7 1PY 0.07651 -0.04939 -0.00382 -0.08532 0.04361 8 1PZ 0.03639 -0.04567 -0.08110 0.13521 -0.07848 9 3 C 1S 0.28073 -0.14223 -0.20741 0.26637 0.19894 10 1PX -0.00428 0.07507 0.09092 0.02391 -0.04861 11 1PY -0.04006 0.08377 -0.03690 -0.11077 0.09279 12 1PZ -0.09240 -0.01357 -0.00230 0.05628 -0.02585 13 4 C 1S 0.19191 -0.24197 -0.09617 0.42540 -0.11809 14 1PX -0.01450 0.03870 0.01895 -0.01327 0.04359 15 1PY 0.03311 0.01107 -0.05241 -0.00764 0.12820 16 1PZ -0.08719 0.08992 0.00058 -0.06071 0.04416 17 5 H 1S 0.04185 -0.08237 0.00584 0.09554 -0.12746 18 6 H 1S 0.04957 -0.06934 -0.03817 0.16656 -0.03876 19 7 C 1S 0.17646 -0.24565 -0.24642 -0.37337 -0.20937 20 1PX 0.07432 -0.05255 0.06653 0.10892 0.06512 21 1PY -0.00747 0.03892 -0.10338 -0.02029 0.14317 22 1PZ 0.03173 -0.02203 -0.04869 0.09227 0.09325 23 8 C 1S 0.20700 -0.17610 -0.39829 -0.10701 0.30646 24 1PX 0.06400 0.00078 0.04215 0.13477 0.01770 25 1PY -0.05378 0.06569 -0.04437 -0.02507 0.15533 26 1PZ -0.01208 0.01203 -0.01089 0.10164 0.08512 27 9 H 1S 0.08796 -0.03198 -0.09515 0.10519 0.10479 28 10 H 1S 0.05776 -0.11220 0.05467 -0.08316 -0.13209 29 11 C 1S 0.06488 -0.06309 -0.30864 -0.12908 0.35027 30 1PX 0.02938 -0.01300 -0.04963 0.01613 0.06931 31 1PY -0.04172 0.04181 0.11155 0.04089 -0.07957 32 1PZ -0.00973 0.00964 0.02898 0.04086 -0.00382 33 12 H 1S 0.02278 -0.01772 -0.11012 -0.03075 0.14835 34 13 H 1S 0.01769 -0.02297 -0.11710 -0.07394 0.11969 35 14 C 1S 0.04780 -0.10524 -0.19787 -0.38441 -0.23486 36 1PX 0.03652 -0.05629 -0.05604 -0.10643 -0.06217 37 1PY -0.00325 0.01251 -0.02146 0.00551 0.05228 38 1PZ 0.01947 -0.03237 -0.05850 -0.06062 -0.01988 39 15 H 1S 0.01494 -0.03803 -0.05868 -0.14601 -0.11125 40 16 H 1S 0.01419 -0.03215 -0.08935 -0.14878 -0.06575 41 17 O 1S 0.30085 -0.21555 0.60746 -0.26031 0.34519 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8 C 1S 0.13922 -0.08713 0.10121 -0.23427 0.21437 24 1PX -0.10260 -0.17611 -0.08185 0.05791 0.15815 25 1PY 0.16691 0.16049 -0.08158 0.21367 -0.01237 26 1PZ 0.03964 0.00598 -0.14289 0.11817 0.08626 27 9 H 1S -0.10479 -0.11202 -0.21350 0.12147 0.08069 28 10 H 1S 0.14420 -0.12923 -0.11497 0.16642 -0.05014 29 11 C 1S 0.35750 0.25592 -0.04419 0.23120 -0.22789 30 1PX 0.01900 -0.05855 -0.02282 -0.01676 0.15222 31 1PY -0.02911 0.02642 -0.05066 0.15022 -0.18538 32 1PZ -0.00137 -0.01490 -0.05673 0.06258 -0.01165 33 12 H 1S 0.15744 0.11024 -0.06700 0.18565 -0.15585 34 13 H 1S 0.14674 0.15820 -0.00976 0.13265 -0.20942 35 14 C 1S -0.34285 0.26848 -0.15582 0.18045 0.19702 36 1PX -0.02572 -0.05549 0.06129 -0.10994 -0.19190 37 1PY 0.00342 0.04794 0.02970 -0.05134 0.06727 38 1PZ -0.01158 -0.00382 0.06936 -0.10103 -0.07668 39 15 H 1S -0.14972 0.11609 -0.12203 0.16320 0.13548 40 16 H 1S -0.14253 0.16713 -0.07967 0.10309 0.18459 41 17 O 1S -0.03095 0.24634 -0.15889 -0.17771 0.10957 42 1PX -0.16334 0.16512 0.24911 0.01019 0.05313 43 1PY -0.14740 0.05516 0.23791 -0.00765 -0.10416 44 1PZ -0.00918 -0.02201 0.10382 0.08509 -0.01863 45 18 S 1S -0.21766 -0.00725 0.33577 0.32391 -0.13890 46 1PX 0.08080 0.04410 -0.05992 -0.02775 -0.02146 47 1PY 0.12352 -0.07278 -0.15272 -0.02199 0.03159 48 1PZ -0.08699 -0.13915 -0.05463 0.14786 0.01518 49 1D 0 -0.01270 -0.00580 -0.00593 0.00957 -0.00409 50 1D+1 0.00627 0.02018 0.01358 -0.01445 -0.00830 51 1D-1 -0.03081 0.00423 0.03083 0.01175 0.00710 52 1D+2 -0.01373 -0.01995 0.00456 0.00802 -0.00040 53 1D-2 -0.01016 0.01281 0.01621 -0.00275 -0.00904 54 19 O 1S 0.26591 0.06985 -0.32389 -0.28636 0.10058 55 1PX 0.01777 0.01654 -0.01936 -0.00482 -0.01580 56 1PY 0.00712 -0.02063 -0.10723 -0.07467 0.07157 57 1PZ -0.00611 -0.03374 0.01856 0.08742 -0.01627 11 12 13 14 15 O O O O O Eigenvalues -- -0.64586 -0.63744 -0.61303 -0.59766 -0.55690 1 1 C 1S -0.07387 0.04112 0.12621 0.07904 -0.01367 2 1PX 0.09091 -0.13070 -0.02207 0.11038 -0.12009 3 1PY 0.35210 0.07519 -0.15504 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H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.652744 Mulliken charges: 1 1 C -0.250101 2 C 0.156536 3 C -0.414484 4 C -0.095701 5 H 0.164184 6 H 0.149672 7 C -0.047286 8 C 0.087692 9 H 0.178877 10 H 0.148914 11 C -0.360091 12 H 0.160787 13 H 0.162768 14 C -0.311603 15 H 0.156906 16 H 0.160705 17 O -0.572347 18 S 1.177316 19 O -0.652744 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.085917 2 C 0.305450 3 C -0.235607 4 C 0.053971 7 C -0.047286 8 C 0.087692 11 C -0.036536 14 C 0.006009 17 O -0.572347 18 S 1.177316 19 O -0.652744 APT charges: 1 1 C -0.365442 2 C 0.368422 3 C -0.546740 4 C -0.051706 5 H 0.202670 6 H 0.173213 7 C -0.047046 8 C 0.177664 9 H 0.170724 10 H 0.104674 11 C -0.468757 12 H 0.205905 13 H 0.175469 14 C -0.393038 15 H 0.202077 16 H 0.170055 17 O -0.772816 18 S 1.409303 19 O -0.714625 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.162773 2 C 0.473097 3 C -0.376016 4 C 0.121507 7 C -0.047046 8 C 0.177664 11 C -0.087383 14 C -0.020905 17 O -0.772816 18 S 1.409303 19 O -0.714625 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7535 Y= -1.5149 Z= 3.4983 Tot= 3.8860 N-N= 3.528291333172D+02 E-N=-6.337306447550D+02 KE=-3.453666983132D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173069 -0.998786 2 O -1.112639 -0.981497 3 O -1.038913 -0.956314 4 O -1.012018 -1.000951 5 O -0.983484 -0.946062 6 O -0.903093 -0.878566 7 O -0.865722 -0.847412 8 O -0.798883 -0.728318 9 O -0.781749 -0.749403 10 O -0.711294 -0.715802 11 O -0.645857 -0.621704 12 O -0.637439 -0.551005 13 O -0.613031 -0.595412 14 O -0.597663 -0.544878 15 O -0.556903 -0.514806 16 O -0.547776 -0.455863 17 O -0.527825 -0.491509 18 O -0.519100 -0.510267 19 O -0.504831 -0.471510 20 O -0.494309 -0.421215 21 O -0.472657 -0.400515 22 O -0.467063 -0.398248 23 O -0.452916 -0.421703 24 O -0.433323 -0.421738 25 O -0.409202 -0.345638 26 O -0.397272 -0.289708 27 O -0.387866 -0.366378 28 O -0.360090 -0.364126 29 O -0.321849 -0.279000 30 V -0.008858 -0.212909 31 V -0.001742 -0.250284 32 V 0.017887 -0.189981 33 V 0.034449 -0.195118 34 V 0.041632 -0.142538 35 V 0.063328 -0.236715 36 V 0.113770 -0.216475 37 V 0.116512 -0.147312 38 V 0.126990 -0.229992 39 V 0.135485 -0.201797 40 V 0.136059 -0.215846 41 V 0.148362 -0.241084 42 V 0.183339 -0.238066 43 V 0.188820 -0.256810 44 V 0.201568 -0.213002 45 V 0.202659 -0.185820 46 V 0.203844 -0.173684 47 V 0.204295 -0.194662 48 V 0.206966 -0.168971 49 V 0.209827 -0.164432 50 V 0.211856 -0.214883 51 V 0.213496 -0.223854 52 V 0.221154 -0.246446 53 V 0.223860 -0.241728 54 V 0.228197 -0.129159 55 V 0.232257 -0.122747 56 V 0.235159 -0.246451 57 V 0.267665 -0.036077 Total kinetic energy from orbitals=-3.453666983132D+01 Exact polarizability: 89.143 7.439 110.088 9.806 12.806 79.887 Approx polarizability: 63.238 7.771 92.981 9.989 9.855 63.920 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 --- -0.1937 -0.0773 -0.0195 1.1397 2.6742 3.4945 Low frequencies --- 55.7196 111.2683 177.5575 Diagonal vibrational polarizability: 31.2159476 11.5821391 24.4100166 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 55.7193 111.2682 177.5575 Red. masses -- 4.0861 6.3227 5.3492 Frc consts -- 0.0075 0.0461 0.0994 IR Inten -- 0.3202 4.3160 5.0023 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.08 -0.04 -0.09 -0.01 0.16 -0.04 0.08 2 6 -0.01 -0.02 0.06 0.02 -0.03 0.00 -0.08 -0.08 0.13 3 6 0.04 0.02 0.00 0.02 -0.11 0.09 -0.01 -0.01 0.02 4 6 0.03 0.04 0.04 -0.02 -0.13 0.02 0.16 0.00 0.04 5 1 -0.04 0.04 0.11 -0.07 -0.09 -0.04 0.31 -0.06 0.10 6 1 0.06 0.06 0.03 -0.04 -0.17 0.02 0.30 0.02 0.00 7 6 0.06 0.04 -0.03 0.07 0.00 0.00 -0.06 -0.07 0.08 8 6 -0.01 -0.01 0.06 0.10 -0.01 0.00 -0.03 -0.05 0.03 9 1 0.07 0.04 -0.04 0.03 -0.16 0.14 0.00 0.04 -0.04 10 1 -0.04 -0.03 0.10 0.03 0.01 -0.04 -0.11 -0.14 0.21 11 6 -0.11 -0.10 0.23 0.27 0.12 -0.18 0.05 0.03 -0.13 12 1 -0.16 -0.15 0.30 0.33 0.13 -0.22 0.11 0.10 -0.24 13 1 -0.16 -0.14 0.30 0.37 0.24 -0.31 0.07 0.03 -0.17 14 6 0.19 0.16 -0.23 0.09 0.06 -0.02 0.11 0.06 -0.18 15 1 0.24 0.21 -0.30 0.07 0.08 -0.04 0.16 0.08 -0.23 16 1 0.26 0.23 -0.33 0.12 0.09 -0.02 0.21 0.15 -0.36 17 8 0.02 -0.09 0.05 0.08 -0.07 0.09 -0.22 0.07 -0.09 18 16 -0.02 0.00 -0.05 -0.05 0.07 0.00 -0.09 -0.04 -0.06 19 8 -0.12 -0.05 -0.12 -0.41 0.07 0.02 0.09 0.12 0.21 4 5 6 A A A Frequencies -- 226.4553 293.3171 302.8107 Red. masses -- 7.0700 6.4297 3.2772 Frc consts -- 0.2136 0.3259 0.1771 IR Inten -- 14.5539 5.3202 5.5042 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 -0.06 -0.10 -0.20 -0.10 0.07 0.02 0.05 0.00 2 6 0.02 0.04 -0.02 -0.06 -0.05 0.07 0.05 0.03 -0.01 3 6 -0.11 0.01 0.13 0.00 -0.10 0.00 0.00 0.01 0.01 4 6 0.10 -0.08 -0.02 -0.02 -0.12 -0.01 -0.13 0.06 0.07 5 1 0.46 -0.13 -0.23 -0.40 -0.06 0.11 0.01 0.05 -0.01 6 1 0.21 -0.15 -0.07 0.03 -0.12 -0.03 -0.32 0.10 0.13 7 6 -0.04 0.00 0.08 -0.10 -0.08 0.04 0.02 0.03 0.01 8 6 -0.09 0.00 0.11 -0.03 -0.10 0.04 0.00 0.05 0.00 9 1 -0.17 -0.03 0.20 -0.05 -0.16 0.08 0.05 0.02 -0.03 10 1 -0.01 0.07 -0.04 0.07 -0.02 -0.03 0.01 0.01 0.03 11 6 -0.01 0.09 -0.09 0.18 -0.01 0.07 0.13 0.08 0.15 12 1 -0.02 0.13 -0.13 0.38 -0.08 0.04 0.28 -0.04 0.20 13 1 0.05 0.11 -0.21 0.20 0.16 0.16 0.14 0.24 0.26 14 6 0.04 0.09 -0.04 0.00 -0.12 -0.12 0.06 -0.22 -0.09 15 1 0.10 0.15 -0.14 0.14 -0.16 -0.15 0.27 -0.37 -0.03 16 1 0.05 0.10 -0.03 -0.04 -0.14 -0.26 -0.10 -0.35 -0.25 17 8 -0.07 0.15 -0.07 -0.04 0.08 0.17 -0.06 0.09 -0.15 18 16 -0.04 0.02 0.19 -0.02 0.19 -0.03 -0.01 -0.05 0.01 19 8 -0.01 -0.27 -0.31 0.24 0.09 -0.22 -0.07 -0.05 0.01 7 8 9 A A A Frequencies -- 345.4608 363.7137 392.4829 Red. masses -- 3.5147 6.8602 2.6570 Frc consts -- 0.2471 0.5347 0.2411 IR Inten -- 0.8893 34.9957 2.5051 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.05 -0.16 0.10 0.10 -0.13 0.00 -0.02 2 6 -0.09 0.06 -0.01 -0.05 0.02 0.03 -0.03 0.08 0.00 3 6 -0.04 0.04 -0.06 0.17 -0.01 -0.05 0.06 -0.02 0.06 4 6 0.23 0.00 -0.13 0.13 0.02 0.02 0.06 -0.08 -0.05 5 1 0.13 0.01 -0.07 -0.51 0.18 0.22 -0.30 0.02 -0.03 6 1 0.60 -0.06 -0.26 0.19 0.02 -0.01 0.18 -0.18 -0.10 7 6 -0.09 0.08 -0.07 -0.11 -0.06 -0.06 0.05 0.11 0.10 8 6 -0.07 0.05 -0.05 0.11 -0.13 -0.11 0.05 0.08 0.13 9 1 -0.11 0.06 -0.04 0.03 0.06 -0.04 0.13 -0.10 0.09 10 1 -0.09 0.07 -0.02 0.11 -0.05 0.03 -0.09 0.14 -0.04 11 6 0.05 0.08 0.09 0.03 -0.19 -0.07 -0.14 0.04 -0.08 12 1 0.19 -0.03 0.14 0.01 -0.11 -0.15 -0.37 0.22 -0.13 13 1 0.06 0.24 0.19 -0.06 -0.32 0.00 -0.13 -0.20 -0.27 14 6 -0.09 -0.10 -0.10 -0.10 0.02 -0.07 0.10 -0.12 0.00 15 1 0.02 -0.21 -0.05 -0.17 0.01 -0.03 0.35 -0.25 0.01 16 1 -0.20 -0.18 -0.20 0.00 0.10 -0.14 -0.10 -0.27 -0.14 17 8 0.04 -0.10 0.13 -0.16 0.26 -0.04 -0.02 0.01 0.00 18 16 0.01 -0.03 0.05 0.19 -0.01 0.10 0.02 -0.02 -0.03 19 8 -0.04 -0.02 0.07 -0.19 -0.07 0.01 0.00 0.00 0.00 10 11 12 A A A Frequencies -- 445.3503 470.6888 512.1374 Red. masses -- 3.3241 2.9827 3.6191 Frc consts -- 0.3884 0.3893 0.5593 IR Inten -- 12.2403 7.9646 10.0493 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.04 -0.11 0.17 0.02 0.08 0.08 0.03 2 6 -0.01 -0.04 0.00 0.07 0.02 -0.10 -0.01 0.16 0.05 3 6 0.02 0.00 0.09 0.01 0.05 0.05 -0.04 -0.10 0.14 4 6 0.09 -0.03 0.02 0.12 0.05 0.02 0.00 -0.05 0.21 5 1 -0.10 0.04 0.07 -0.44 0.24 0.13 0.24 0.01 -0.19 6 1 0.24 -0.09 -0.03 0.20 -0.02 -0.02 -0.02 -0.13 0.20 7 6 0.15 0.08 -0.17 0.01 -0.05 -0.01 -0.08 0.11 -0.12 8 6 0.15 0.05 -0.14 -0.08 -0.13 0.12 -0.02 -0.09 0.05 9 1 -0.04 -0.02 0.13 0.01 0.11 -0.02 -0.01 -0.04 0.04 10 1 -0.05 -0.09 0.08 0.07 -0.05 -0.03 0.02 0.10 0.08 11 6 0.01 -0.07 0.01 0.06 -0.03 -0.02 0.01 -0.05 -0.03 12 1 -0.28 -0.29 0.42 0.18 0.01 -0.13 -0.24 -0.22 0.28 13 1 0.18 0.05 -0.24 0.09 0.04 -0.03 0.27 0.13 -0.45 14 6 0.01 -0.03 0.05 0.00 0.01 0.00 -0.14 0.00 -0.07 15 1 -0.23 -0.23 0.38 0.19 0.27 -0.36 -0.02 0.01 -0.14 16 1 0.12 0.06 -0.09 -0.18 -0.16 0.40 -0.31 -0.14 0.04 17 8 -0.06 0.00 -0.05 0.08 -0.06 -0.11 0.05 0.03 0.04 18 16 -0.13 0.03 0.05 -0.09 -0.01 0.02 0.04 -0.03 -0.10 19 8 0.05 -0.01 -0.02 0.03 -0.01 0.01 0.01 0.01 -0.02 13 14 15 A A A Frequencies -- 561.9621 614.5493 618.2460 Red. masses -- 2.7374 1.8417 1.2967 Frc consts -- 0.5093 0.4098 0.2920 IR Inten -- 9.0337 6.3024 5.1836 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.08 -0.11 0.00 0.03 -0.07 -0.02 0.06 -0.02 2 6 -0.10 0.04 -0.06 -0.06 -0.06 -0.05 0.02 0.03 -0.03 3 6 0.14 0.06 0.07 0.04 0.10 0.02 -0.02 0.00 0.04 4 6 -0.06 0.06 0.00 -0.04 0.09 -0.10 0.02 0.00 0.02 5 1 0.32 0.02 -0.19 0.08 0.04 0.01 -0.10 0.07 -0.03 6 1 -0.24 -0.02 0.04 -0.12 0.05 -0.08 0.02 -0.05 0.01 7 6 -0.05 0.03 0.02 -0.01 -0.07 0.07 -0.05 -0.03 0.04 8 6 0.15 -0.05 0.00 0.00 -0.05 0.06 -0.03 -0.03 0.05 9 1 0.14 0.04 0.08 0.05 0.10 0.00 -0.01 0.02 0.02 10 1 -0.13 0.06 -0.07 -0.01 -0.02 -0.12 0.05 0.04 -0.05 11 6 0.06 -0.12 -0.03 0.03 -0.03 0.00 0.01 0.00 0.00 12 1 0.16 0.16 -0.39 -0.28 -0.29 0.45 0.07 0.05 -0.10 13 1 -0.21 -0.48 0.25 0.38 0.27 -0.52 -0.02 -0.02 0.04 14 6 -0.03 -0.02 -0.04 0.04 -0.01 0.01 -0.01 0.00 -0.01 15 1 0.12 -0.07 -0.07 0.03 -0.01 0.01 -0.34 -0.29 0.47 16 1 -0.14 -0.11 -0.10 0.09 0.03 -0.05 0.34 0.32 -0.54 17 8 -0.02 -0.05 0.09 -0.03 0.02 0.07 0.06 -0.01 -0.03 18 16 -0.07 0.01 0.02 0.02 -0.01 -0.01 0.00 -0.01 -0.01 19 8 0.02 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 630.5113 697.7809 751.2564 Red. masses -- 6.4279 3.5344 4.8014 Frc consts -- 1.5056 1.0139 1.5966 IR Inten -- 59.6023 47.3076 3.1128 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.02 -0.06 0.05 -0.03 -0.03 0.05 -0.02 2 6 0.07 0.00 0.00 -0.09 -0.11 -0.04 0.04 0.02 -0.01 3 6 -0.07 0.04 0.06 -0.15 0.10 0.28 -0.05 0.01 0.15 4 6 0.02 0.02 -0.05 -0.04 0.03 0.00 0.01 -0.04 0.06 5 1 -0.07 0.02 0.01 0.27 -0.01 -0.04 -0.13 0.05 -0.06 6 1 0.25 -0.07 -0.13 0.34 -0.26 -0.16 0.25 -0.22 -0.05 7 6 0.09 -0.06 -0.05 0.10 -0.03 -0.09 -0.21 -0.17 0.27 8 6 0.00 0.02 -0.07 -0.03 -0.02 -0.01 0.18 0.17 -0.28 9 1 -0.04 0.06 0.00 -0.30 0.07 0.34 -0.16 -0.04 0.23 10 1 0.47 0.05 -0.25 -0.09 -0.15 0.01 0.08 0.05 -0.06 11 6 0.00 0.00 0.01 0.01 0.00 0.01 -0.02 0.00 0.02 12 1 0.24 0.05 -0.17 0.28 0.06 -0.20 -0.21 -0.19 0.34 13 1 -0.16 -0.04 0.33 -0.14 -0.01 0.32 -0.03 0.02 0.07 14 6 0.06 -0.01 0.04 0.05 -0.03 0.03 -0.02 0.01 -0.04 15 1 -0.05 0.10 -0.01 -0.04 0.03 0.02 0.20 0.22 -0.37 16 1 0.11 0.03 0.23 0.07 -0.02 0.18 -0.02 0.01 -0.02 17 8 0.10 0.37 0.26 -0.09 -0.04 -0.03 0.10 -0.03 -0.07 18 16 -0.12 -0.15 -0.12 0.12 0.01 -0.05 -0.01 0.00 -0.02 19 8 0.00 -0.09 0.03 -0.01 0.03 -0.02 0.01 0.00 -0.01 19 20 21 A A A Frequencies -- 821.3899 837.5152 864.4887 Red. masses -- 2.3161 3.9199 1.8669 Frc consts -- 0.9207 1.6200 0.8220 IR Inten -- 14.1001 3.1012 15.0681 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.10 0.00 0.09 0.20 -0.12 -0.07 0.03 0.03 2 6 0.05 -0.10 0.00 -0.08 -0.07 -0.16 -0.01 -0.11 -0.05 3 6 0.07 0.08 0.14 0.03 -0.14 -0.06 0.09 -0.04 -0.03 4 6 0.07 -0.01 -0.07 0.13 -0.09 0.18 -0.05 0.00 0.06 5 1 -0.51 0.06 0.33 -0.35 0.25 -0.12 0.51 -0.08 -0.08 6 1 -0.52 0.03 0.12 -0.42 -0.13 0.32 0.41 -0.12 -0.10 7 6 -0.06 0.00 -0.09 0.05 -0.08 0.00 -0.03 -0.06 -0.05 8 6 0.02 0.06 0.05 -0.06 0.08 -0.05 0.02 0.07 0.07 9 1 0.06 -0.03 0.23 0.04 -0.08 -0.12 0.33 -0.07 -0.11 10 1 0.12 -0.14 0.01 -0.05 -0.12 -0.12 0.19 -0.18 -0.05 11 6 -0.02 0.08 0.04 -0.08 0.10 0.00 0.00 0.09 0.05 12 1 -0.13 0.20 -0.02 0.02 0.01 0.05 -0.27 0.27 0.00 13 1 -0.04 -0.03 -0.01 -0.08 0.24 0.14 -0.02 -0.13 -0.12 14 6 -0.12 0.00 -0.08 0.08 -0.05 0.02 -0.05 -0.03 -0.06 15 1 -0.20 0.07 -0.10 -0.09 0.09 -0.03 -0.24 0.10 -0.09 16 1 -0.12 0.00 -0.01 0.22 0.07 0.18 0.06 0.06 0.07 17 8 0.00 0.00 0.00 -0.11 -0.02 0.12 0.03 0.03 -0.02 18 16 0.00 -0.01 -0.02 0.02 0.01 0.00 -0.01 0.01 0.01 19 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 932.1026 948.8020 966.8596 Red. masses -- 1.7892 1.5848 1.5878 Frc consts -- 0.9159 0.8406 0.8745 IR Inten -- 7.2585 9.8290 3.2182 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.00 -0.06 -0.01 0.03 0.12 -0.04 -0.05 2 6 0.03 0.15 0.09 0.00 -0.05 -0.01 0.02 0.02 0.00 3 6 0.08 0.05 0.03 0.12 0.02 0.05 0.06 0.02 0.01 4 6 0.01 -0.02 -0.04 0.03 -0.03 0.01 -0.14 0.02 0.05 5 1 0.13 -0.10 -0.26 0.30 -0.08 -0.03 -0.53 0.09 0.12 6 1 -0.18 -0.05 0.01 -0.12 -0.10 0.05 0.63 -0.19 -0.23 7 6 0.01 -0.05 -0.02 -0.01 0.01 0.00 0.00 0.01 -0.01 8 6 -0.02 0.00 0.00 -0.03 0.01 -0.01 -0.01 0.00 0.01 9 1 0.12 -0.01 0.05 0.26 -0.02 -0.01 0.26 0.00 -0.09 10 1 -0.11 0.15 0.11 0.09 -0.07 -0.03 -0.05 0.03 0.01 11 6 -0.04 0.00 -0.02 -0.11 0.00 -0.08 -0.04 -0.01 -0.03 12 1 0.12 -0.10 0.02 0.37 -0.33 0.06 0.14 -0.13 0.02 13 1 -0.01 0.19 0.08 -0.05 0.52 0.26 -0.01 0.19 0.09 14 6 0.03 -0.12 -0.05 -0.02 0.06 0.02 -0.01 -0.01 -0.01 15 1 -0.47 0.26 -0.15 0.21 -0.13 0.07 -0.06 0.02 -0.01 16 1 0.41 0.20 0.38 -0.21 -0.09 -0.19 0.02 0.01 0.03 17 8 -0.02 -0.03 -0.01 0.03 0.01 -0.02 -0.03 -0.02 0.02 18 16 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 1029.5312 1035.5268 1041.9284 Red. masses -- 1.3861 3.1766 1.4097 Frc consts -- 0.8656 2.0070 0.9017 IR Inten -- 14.6845 69.7353 130.5641 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.05 0.00 0.01 -0.01 0.01 -0.01 2 6 -0.03 -0.01 0.01 0.29 0.08 -0.07 0.06 0.01 0.01 3 6 0.01 -0.01 -0.01 0.04 0.06 -0.01 0.01 0.01 -0.01 4 6 0.00 0.00 0.00 -0.01 -0.03 0.01 -0.01 0.00 -0.01 5 1 -0.01 0.02 0.04 0.09 -0.11 -0.44 0.01 -0.01 -0.11 6 1 0.01 0.00 0.00 0.09 -0.04 -0.03 0.02 -0.05 -0.03 7 6 -0.01 0.00 0.02 -0.03 -0.06 0.01 0.02 0.01 -0.04 8 6 0.03 0.03 -0.04 -0.02 0.00 -0.02 0.00 0.01 -0.01 9 1 -0.05 -0.04 0.06 -0.15 0.06 0.09 -0.05 -0.03 0.06 10 1 -0.03 0.01 0.00 0.45 -0.13 0.00 0.09 -0.10 0.10 11 6 -0.09 -0.07 0.12 0.01 0.01 0.03 -0.02 -0.02 0.04 12 1 0.34 0.28 -0.50 -0.08 0.11 -0.03 0.08 0.11 -0.15 13 1 0.34 0.30 -0.49 0.04 -0.05 -0.09 0.10 0.07 -0.16 14 6 0.03 0.02 -0.04 0.02 0.10 -0.04 -0.08 -0.05 0.12 15 1 -0.10 -0.07 0.12 0.00 -0.26 0.32 0.37 0.26 -0.45 16 1 -0.08 -0.08 0.15 -0.32 -0.20 0.05 0.28 0.27 -0.52 17 8 0.02 0.01 -0.01 -0.20 -0.08 0.08 -0.04 -0.01 0.02 18 16 0.00 -0.01 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 19 8 0.00 0.01 -0.01 0.00 -0.03 0.02 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1060.8576 1073.9682 1091.8488 Red. masses -- 2.0648 2.3438 1.9623 Frc consts -- 1.3691 1.5928 1.3783 IR Inten -- 9.5203 138.4510 118.7955 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.12 -0.10 0.01 -0.03 0.08 -0.01 -0.04 -0.01 2 6 0.01 -0.02 0.15 0.01 0.01 -0.12 -0.03 -0.02 0.02 3 6 0.01 -0.09 -0.03 0.02 -0.06 -0.02 -0.06 0.06 0.04 4 6 -0.03 0.04 -0.09 -0.01 0.04 0.01 0.03 -0.04 0.03 5 1 0.00 0.13 -0.01 0.14 0.02 0.32 -0.11 -0.06 -0.20 6 1 -0.08 -0.27 -0.13 0.16 0.39 0.03 -0.11 -0.17 0.04 7 6 0.00 -0.02 0.00 -0.01 0.03 0.02 0.01 -0.01 -0.01 8 6 -0.01 0.00 0.01 0.03 0.01 0.03 0.00 0.00 -0.03 9 1 -0.05 -0.35 0.27 -0.23 -0.34 0.42 0.45 0.43 -0.64 10 1 0.02 -0.44 0.60 -0.10 0.26 -0.33 -0.11 0.02 0.03 11 6 0.00 0.01 -0.01 -0.03 -0.01 -0.02 0.01 -0.01 0.03 12 1 -0.02 -0.02 0.04 0.10 -0.09 0.00 0.01 0.08 -0.08 13 1 -0.03 0.00 0.04 0.00 0.13 0.05 0.05 -0.06 -0.09 14 6 0.01 0.03 -0.01 -0.01 -0.04 -0.01 0.00 0.01 0.01 15 1 0.01 -0.08 0.10 -0.10 0.08 -0.08 0.05 -0.01 -0.01 16 1 -0.10 -0.07 0.06 0.11 0.07 0.01 -0.02 -0.01 -0.03 17 8 0.03 0.01 -0.01 -0.02 -0.01 0.00 0.01 0.00 -0.01 18 16 0.00 0.05 -0.02 0.00 0.09 -0.06 0.01 0.09 -0.04 19 8 0.00 -0.10 0.05 0.01 -0.17 0.10 0.00 -0.15 0.09 31 32 33 A A A Frequencies -- 1118.3540 1145.9561 1195.5214 Red. masses -- 1.7396 1.1677 1.4508 Frc consts -- 1.2819 0.9035 1.2217 IR Inten -- 51.9420 3.5792 5.7438 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.00 0.01 -0.02 0.02 0.01 0.00 -0.02 2 6 0.08 0.03 -0.01 -0.06 0.01 -0.03 -0.03 -0.01 0.01 3 6 -0.14 -0.10 0.06 -0.05 0.03 0.01 -0.04 0.00 -0.04 4 6 0.02 0.06 -0.08 0.01 -0.01 0.00 0.00 -0.02 0.00 5 1 0.17 0.10 0.39 -0.22 -0.09 -0.51 0.01 0.01 0.08 6 1 -0.09 0.08 -0.03 0.12 0.62 0.08 -0.04 -0.10 0.00 7 6 -0.01 0.02 0.01 0.00 -0.02 -0.01 -0.03 0.11 0.04 8 6 0.04 0.02 0.00 0.05 0.01 0.04 0.09 0.02 0.07 9 1 0.73 -0.29 -0.21 0.22 -0.21 0.10 -0.32 0.31 -0.18 10 1 0.16 0.04 -0.08 0.12 -0.30 0.22 0.71 -0.29 -0.06 11 6 -0.01 -0.03 -0.01 -0.01 -0.01 -0.01 -0.02 -0.03 -0.03 12 1 0.12 -0.07 -0.03 0.06 -0.06 0.01 0.15 -0.14 0.01 13 1 0.00 -0.01 0.00 0.00 0.04 0.03 0.00 0.10 0.06 14 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.02 15 1 -0.04 0.03 -0.03 0.01 -0.01 0.01 -0.14 0.08 -0.05 16 1 0.03 0.02 0.01 -0.01 -0.01 -0.01 0.11 0.06 0.12 17 8 -0.06 -0.03 0.02 0.02 0.01 0.00 -0.01 -0.03 -0.01 18 16 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.01 0.00 19 8 0.00 0.03 -0.02 0.00 0.00 0.00 0.00 -0.01 0.01 34 35 36 A A A Frequencies -- 1198.5822 1225.4836 1258.0862 Red. masses -- 1.5090 2.2713 1.8266 Frc consts -- 1.2773 2.0097 1.7034 IR Inten -- 20.6950 14.0081 41.9089 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.01 0.03 -0.08 0.06 0.01 -0.01 0.06 2 6 -0.10 0.02 0.13 -0.13 0.21 -0.13 -0.01 -0.02 -0.05 3 6 0.02 0.00 0.00 0.05 0.01 0.03 -0.08 0.19 -0.13 4 6 0.00 0.03 0.00 -0.01 -0.02 -0.01 0.02 -0.04 0.07 5 1 -0.11 0.01 -0.16 0.12 0.03 0.54 -0.01 -0.03 -0.02 6 1 -0.03 -0.02 0.00 -0.04 -0.13 -0.01 -0.14 -0.61 0.00 7 6 0.03 -0.07 -0.05 0.02 -0.09 -0.02 -0.01 0.04 0.02 8 6 -0.05 -0.01 -0.03 -0.06 -0.01 -0.05 0.01 0.00 0.02 9 1 0.14 -0.22 0.16 0.06 0.02 -0.01 0.27 -0.47 0.34 10 1 0.60 0.30 -0.58 0.33 -0.45 0.35 -0.01 -0.05 0.01 11 6 0.01 0.02 0.02 0.02 0.02 0.02 0.02 -0.02 0.00 12 1 -0.08 0.07 -0.01 -0.13 0.12 -0.01 0.17 -0.16 0.04 13 1 0.00 -0.05 -0.02 0.00 -0.02 -0.02 0.02 -0.21 -0.13 14 6 0.01 0.02 0.02 0.03 0.02 0.03 0.00 -0.01 -0.01 15 1 0.15 -0.07 0.03 0.23 -0.14 0.08 -0.06 0.04 -0.01 16 1 -0.03 -0.02 -0.02 0.10 0.05 0.06 0.02 0.01 0.01 17 8 -0.01 -0.04 -0.04 0.01 -0.01 0.00 0.01 0.01 0.00 18 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 37 38 39 A A A Frequencies -- 1311.3979 1312.8320 1330.4832 Red. masses -- 2.2547 2.4226 1.1565 Frc consts -- 2.2845 2.4601 1.2062 IR Inten -- 16.4284 0.2490 18.1759 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 0.18 0.00 -0.01 0.02 0.00 0.01 -0.01 2 6 -0.03 0.01 -0.09 0.02 -0.08 -0.03 0.02 -0.02 0.01 3 6 -0.01 -0.13 0.02 0.09 -0.04 0.08 -0.03 0.03 -0.02 4 6 0.02 0.20 -0.07 0.00 0.04 -0.01 0.00 -0.01 0.01 5 1 -0.22 -0.13 -0.59 -0.05 -0.05 -0.20 0.01 0.00 0.00 6 1 -0.18 -0.60 -0.12 0.04 0.10 0.00 -0.01 -0.03 0.00 7 6 0.00 0.00 0.00 -0.06 0.20 0.08 -0.04 0.02 -0.01 8 6 0.03 0.00 0.02 -0.18 -0.03 -0.14 0.04 -0.03 0.01 9 1 -0.09 0.03 -0.06 0.16 -0.07 0.04 0.05 -0.07 0.04 10 1 -0.04 -0.01 -0.03 0.13 -0.15 0.02 -0.06 0.04 -0.02 11 6 -0.01 -0.01 -0.01 0.02 0.01 0.02 0.02 -0.04 -0.01 12 1 -0.08 0.06 -0.03 0.14 -0.11 0.03 -0.39 0.27 -0.10 13 1 0.00 0.15 0.10 -0.03 -0.42 -0.26 0.05 0.43 0.28 14 6 0.00 0.00 0.00 0.01 -0.03 -0.02 -0.04 0.00 -0.03 15 1 -0.04 0.02 -0.01 0.24 -0.17 0.06 0.38 -0.29 0.08 16 1 -0.01 -0.02 -0.03 0.37 0.26 0.41 0.28 0.23 0.33 17 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1350.8974 1736.9421 1790.6177 Red. masses -- 1.4526 8.5749 9.7439 Frc consts -- 1.5618 15.2422 18.4072 IR Inten -- 40.1559 6.4351 6.4843 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.21 0.37 0.40 0.00 0.01 0.00 2 6 0.01 0.02 0.01 -0.02 -0.03 -0.02 -0.02 0.00 -0.01 3 6 -0.01 -0.02 -0.01 0.02 0.03 0.03 0.04 -0.03 0.02 4 6 0.00 0.01 -0.01 -0.21 -0.44 -0.33 0.00 -0.02 0.00 5 1 0.00 0.00 0.00 0.03 0.30 -0.12 0.00 0.01 0.00 6 1 -0.02 -0.04 -0.01 -0.06 0.11 -0.29 0.00 0.01 0.01 7 6 -0.01 -0.10 -0.07 0.00 0.01 0.00 0.25 -0.07 0.12 8 6 0.07 0.06 0.08 0.00 -0.01 -0.01 -0.29 0.54 0.12 9 1 -0.14 0.11 -0.06 -0.03 0.16 -0.17 -0.09 0.07 -0.03 10 1 -0.13 0.10 -0.03 -0.02 0.16 -0.15 0.02 -0.04 -0.01 11 6 -0.05 0.06 0.00 0.00 0.01 0.00 0.23 -0.44 -0.11 12 1 0.44 -0.30 0.12 0.00 0.01 0.00 -0.11 -0.18 -0.18 13 1 -0.05 -0.32 -0.22 0.00 -0.01 0.00 0.23 -0.07 0.12 14 6 -0.06 0.02 -0.03 0.00 0.00 0.00 -0.21 0.03 -0.12 15 1 0.42 -0.33 0.09 0.00 0.00 0.00 -0.02 -0.12 -0.08 16 1 0.21 0.20 0.27 0.00 0.00 0.00 -0.08 0.11 0.01 17 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1803.3148 2705.4550 2720.2366 Red. masses -- 9.9234 1.0676 1.0704 Frc consts -- 19.0132 4.6040 4.6668 IR Inten -- 0.5049 55.6597 40.4889 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 -0.03 0.03 -0.01 -0.02 -0.05 -0.05 0.00 0.00 0.00 3 6 -0.03 0.01 -0.02 0.00 0.00 0.00 -0.03 -0.05 -0.04 4 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 5 1 0.00 0.02 0.00 -0.01 -0.05 0.01 0.00 0.02 0.00 6 1 0.00 0.00 -0.01 0.00 0.00 0.02 -0.03 0.02 -0.10 7 6 0.54 -0.01 0.35 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.08 -0.28 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.03 -0.06 -0.01 0.02 0.03 0.03 0.34 0.63 0.62 10 1 0.09 -0.04 0.03 0.34 0.70 0.62 -0.01 -0.03 -0.03 11 6 -0.09 0.19 0.05 0.00 0.00 0.00 0.02 0.01 0.02 12 1 0.01 0.10 0.07 0.00 0.00 0.00 -0.07 -0.15 -0.13 13 1 -0.10 0.03 -0.05 0.00 0.00 0.00 -0.15 0.06 -0.07 14 6 -0.42 0.03 -0.26 0.00 0.01 0.00 0.00 0.00 0.00 15 1 -0.10 -0.18 -0.18 -0.03 -0.06 -0.06 -0.01 -0.01 -0.01 16 1 -0.16 0.22 0.02 0.04 -0.04 0.00 0.02 -0.02 0.00 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2723.8250 2729.4694 2757.8382 Red. masses -- 1.0944 1.0934 1.0723 Frc consts -- 4.7839 4.7995 4.8050 IR Inten -- 78.4813 75.4645 100.4036 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 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 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.06 5 1 0.00 0.01 0.00 0.00 0.00 0.00 0.07 0.45 -0.09 6 1 0.00 0.00 0.01 -0.01 0.01 -0.04 0.25 -0.14 0.83 7 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 9 1 -0.03 -0.06 -0.06 0.10 0.18 0.18 0.03 0.06 0.06 10 1 -0.03 -0.07 -0.06 -0.01 -0.02 -0.01 0.00 0.01 0.01 11 6 0.01 0.00 0.01 -0.06 -0.02 -0.05 0.00 0.00 0.00 12 1 -0.03 -0.07 -0.06 0.20 0.45 0.40 0.00 0.00 0.00 13 1 -0.11 0.04 -0.05 0.60 -0.25 0.27 0.02 -0.01 0.01 14 6 -0.02 0.08 0.04 0.00 0.01 0.01 0.00 0.00 0.00 15 1 -0.25 -0.43 -0.43 -0.05 -0.08 -0.08 0.00 0.00 0.00 16 1 0.47 -0.54 -0.01 0.08 -0.09 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2772.9872 2781.0554 2789.7711 Red. masses -- 1.0819 1.0554 1.0549 Frc consts -- 4.9017 4.8094 4.8370 IR Inten -- 157.4720 169.6179 124.2485 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.13 0.85 -0.17 0.01 0.06 -0.01 0.01 0.07 -0.01 6 1 -0.13 0.07 -0.42 -0.01 0.00 -0.03 -0.02 0.01 -0.05 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.02 -0.04 -0.04 0.00 0.01 0.01 -0.02 -0.03 -0.03 10 1 0.02 0.04 0.04 0.01 0.02 0.02 0.01 0.01 0.01 11 6 0.00 0.00 0.00 0.01 -0.03 -0.01 -0.02 0.05 0.01 12 1 0.01 0.02 0.02 0.12 0.22 0.21 -0.24 -0.44 -0.42 13 1 -0.03 0.01 -0.02 -0.25 0.09 -0.12 0.52 -0.18 0.25 14 6 0.01 0.00 0.00 -0.05 0.00 -0.03 -0.02 0.00 -0.02 15 1 -0.02 -0.05 -0.05 0.21 0.46 0.42 0.10 0.22 0.20 16 1 -0.05 0.06 0.00 0.37 -0.48 -0.04 0.19 -0.24 -0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 16 and mass 31.97207 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1330.097741610.948471861.69619 X 0.99511 -0.07538 0.06385 Y 0.07204 0.99599 0.05303 Z -0.06759 -0.04817 0.99655 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06512 0.05377 0.04652 Rotational constants (GHZ): 1.35685 1.12030 0.96941 Zero-point vibrational energy 353108.9 (Joules/Mol) 84.39505 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 80.17 160.09 255.47 325.82 422.02 (Kelvin) 435.68 497.04 523.30 564.69 640.76 677.22 736.85 808.54 884.20 889.52 907.16 1003.95 1080.89 1181.80 1205.00 1243.80 1341.09 1365.11 1391.09 1481.26 1489.89 1499.10 1526.34 1545.20 1570.92 1609.06 1648.77 1720.09 1724.49 1763.20 1810.10 1886.81 1888.87 1914.27 1943.64 2499.07 2576.30 2594.56 3892.54 3913.81 3918.97 3927.09 3967.91 3989.71 4001.31 4013.85 Zero-point correction= 0.134492 (Hartree/Particle) Thermal correction to Energy= 0.144085 Thermal correction to Enthalpy= 0.145029 Thermal correction to Gibbs Free Energy= 0.099664 Sum of electronic and zero-point Energies= 0.102133 Sum of electronic and thermal Energies= 0.111726 Sum of electronic and thermal Enthalpies= 0.112671 Sum of electronic and thermal Free Energies= 0.067305 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.415 37.976 95.479 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.768 Vibrational 88.637 32.014 24.446 Vibration 1 0.596 1.975 4.603 Vibration 2 0.607 1.940 3.247 Vibration 3 0.628 1.870 2.354 Vibration 4 0.650 1.801 1.907 Vibration 5 0.688 1.686 1.455 Vibration 6 0.694 1.668 1.401 Vibration 7 0.724 1.585 1.187 Vibration 8 0.737 1.547 1.106 Vibration 9 0.760 1.486 0.991 Vibration 10 0.805 1.371 0.810 Vibration 11 0.828 1.315 0.736 Vibration 12 0.867 1.223 0.628 Vibration 13 0.918 1.114 0.520 Vibration 14 0.974 1.001 0.425 Vibration 15 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.143812D-45 -45.842204 -105.555575 Total V=0 0.104646D+17 16.019721 36.886770 Vib (Bot) 0.234963D-59 -59.629001 -137.300849 Vib (Bot) 1 0.370791D+01 0.569129 1.310467 Vib (Bot) 2 0.184020D+01 0.264866 0.609876 Vib (Bot) 3 0.113213D+01 0.053898 0.124105 Vib (Bot) 4 0.871085D+00 -0.059939 -0.138016 Vib (Bot) 5 0.650783D+00 -0.186563 -0.429578 Vib (Bot) 6 0.627042D+00 -0.202704 -0.466742 Vib (Bot) 7 0.535634D+00 -0.271132 -0.624304 Vib (Bot) 8 0.502692D+00 -0.298698 -0.687778 Vib (Bot) 9 0.456610D+00 -0.340455 -0.783926 Vib (Bot) 10 0.386511D+00 -0.412838 -0.950595 Vib (Bot) 11 0.358148D+00 -0.445937 -1.026808 Vib (Bot) 12 0.317443D+00 -0.498334 -1.147457 Vib (Bot) 13 0.276042D+00 -0.559024 -1.287201 Vib (Bot) 14 0.239332D+00 -0.620999 -1.429904 Vib (Bot) 15 0.236979D+00 -0.625290 -1.439784 Vib (V=0) 0.170971D+03 2.232923 5.141495 Vib (V=0) 1 0.424147D+01 0.627516 1.444909 Vib (V=0) 2 0.240692D+01 0.381462 0.878349 Vib (V=0) 3 0.173763D+01 0.239957 0.552522 Vib (V=0) 4 0.150438D+01 0.177359 0.408384 Vib (V=0) 5 0.132068D+01 0.120798 0.278148 Vib (V=0) 6 0.130199D+01 0.114606 0.263891 Vib (V=0) 7 0.123274D+01 0.090871 0.209237 Vib (V=0) 8 0.120901D+01 0.082431 0.189804 Vib (V=0) 9 0.117712D+01 0.070821 0.163071 Vib (V=0) 10 0.113197D+01 0.053836 0.123963 Vib (V=0) 11 0.111504D+01 0.047289 0.108887 Vib (V=0) 12 0.109226D+01 0.038325 0.088248 Vib (V=0) 13 0.107114D+01 0.029846 0.068722 Vib (V=0) 14 0.105433D+01 0.022976 0.052904 Vib (V=0) 15 0.105332D+01 0.022559 0.051944 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.714963D+06 5.854283 13.479986 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000042326 -0.000009286 0.000107216 2 6 -0.000025337 -0.000009384 0.000055706 3 6 0.000109640 -0.000001362 0.000079506 4 6 -0.000036587 0.000025630 -0.000124238 5 1 -0.000008842 0.000002634 -0.000023402 6 1 0.000014939 -0.000002128 0.000029704 7 6 0.000109069 -0.000000900 -0.000024624 8 6 -0.000082081 0.000070068 -0.000060217 9 1 -0.000006108 -0.000012743 -0.000003356 10 1 0.000001681 0.000009759 0.000014223 11 6 0.000017578 -0.000079410 0.000081468 12 1 -0.000007962 0.000042949 -0.000021949 13 1 -0.000011249 0.000000596 0.000018222 14 6 -0.000045051 0.000016375 0.000038607 15 1 0.000011403 -0.000006755 -0.000020514 16 1 0.000012090 -0.000016028 -0.000016340 17 8 -0.000003274 -0.000040913 -0.000089728 18 16 -0.000080930 0.000029238 -0.000042541 19 8 -0.000011304 -0.000018339 0.000002255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124238 RMS 0.000046564 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000087635 RMS 0.000019375 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00220 0.00757 0.01020 0.01126 0.01405 Eigenvalues --- 0.01798 0.01973 0.02050 0.02262 0.02893 Eigenvalues --- 0.03556 0.03867 0.04374 0.04507 0.04940 Eigenvalues --- 0.05621 0.05749 0.08014 0.08482 0.08547 Eigenvalues --- 0.08720 0.09495 0.09668 0.09931 0.10449 Eigenvalues --- 0.10645 0.10692 0.13704 0.14381 0.15110 Eigenvalues --- 0.15566 0.16561 0.20010 0.25077 0.25907 Eigenvalues --- 0.26105 0.26828 0.26917 0.27070 0.27925 Eigenvalues --- 0.28086 0.28585 0.30255 0.32568 0.34542 Eigenvalues --- 0.36386 0.43382 0.48688 0.64547 0.77276 Eigenvalues --- 0.78133 Angle between quadratic step and forces= 66.81 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00088184 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86188 -0.00001 0.00000 0.00000 0.00000 2.86189 R2 2.53724 0.00001 0.00000 0.00000 0.00000 2.53725 R3 2.03988 0.00000 0.00000 0.00000 0.00000 2.03988 R4 2.88485 0.00003 0.00000 0.00019 0.00019 2.88504 R5 2.09459 -0.00001 0.00000 0.00000 0.00000 2.09459 R6 2.72927 -0.00008 0.00000 -0.00036 -0.00036 2.72892 R7 2.82103 -0.00001 0.00000 0.00005 0.00005 2.82109 R8 2.85334 -0.00003 0.00000 -0.00004 -0.00004 2.85330 R9 2.08715 -0.00001 0.00000 0.00003 0.00003 2.08719 R10 3.55188 -0.00009 0.00000 -0.00073 -0.00073 3.55116 R11 2.04670 -0.00001 0.00000 -0.00004 -0.00004 2.04666 R12 2.80486 0.00004 0.00000 0.00016 0.00016 2.80502 R13 2.51969 -0.00001 0.00000 -0.00007 -0.00007 2.51962 R14 2.52349 -0.00008 0.00000 -0.00014 -0.00014 2.52336 R15 2.04056 0.00004 0.00000 0.00014 0.00014 2.04070 R16 2.04222 -0.00002 0.00000 -0.00003 -0.00003 2.04219 R17 2.04284 0.00001 0.00000 0.00005 0.00005 2.04289 R18 2.04473 0.00001 0.00000 0.00003 0.00003 2.04475 R19 3.21617 0.00002 0.00000 0.00039 0.00039 3.21656 R20 2.75127 -0.00002 0.00000 -0.00002 -0.00002 2.75125 A1 2.00664 0.00000 0.00000 0.00005 0.00005 2.00670 A2 2.07734 0.00001 0.00000 0.00003 0.00003 2.07737 A3 2.19885 0.00000 0.00000 -0.00005 -0.00005 2.19880 A4 1.89809 0.00001 0.00000 0.00000 0.00000 1.89809 A5 2.00220 0.00000 0.00000 -0.00004 -0.00004 2.00216 A6 1.86359 0.00000 0.00000 0.00031 0.00031 1.86389 A7 1.99539 0.00000 0.00000 0.00002 0.00002 1.99541 A8 1.89153 -0.00001 0.00000 -0.00020 -0.00020 1.89132 A9 1.80339 0.00000 0.00000 -0.00007 -0.00007 1.80332 A10 1.92272 0.00000 0.00000 -0.00014 -0.00014 1.92258 A11 1.98953 -0.00001 0.00000 -0.00019 -0.00019 1.98935 A12 1.82954 0.00000 0.00000 -0.00004 -0.00004 1.82951 A13 1.97257 0.00000 0.00000 -0.00012 -0.00012 1.97246 A14 1.81503 0.00000 0.00000 0.00038 0.00038 1.81540 A15 1.92081 0.00001 0.00000 0.00017 0.00017 1.92098 A16 2.02645 0.00000 0.00000 -0.00006 -0.00006 2.02638 A17 2.18551 0.00000 0.00000 0.00002 0.00002 2.18553 A18 2.07120 0.00000 0.00000 0.00005 0.00005 2.07125 A19 1.96118 -0.00002 0.00000 -0.00012 -0.00012 1.96106 A20 2.13025 0.00000 0.00000 0.00001 0.00001 2.13025 A21 2.19175 0.00002 0.00000 0.00012 0.00012 2.19187 A22 1.96102 0.00001 0.00000 0.00002 0.00002 1.96104 A23 2.13977 0.00000 0.00000 0.00005 0.00005 2.13983 A24 2.18234 -0.00001 0.00000 -0.00008 -0.00008 2.18226 A25 2.15703 0.00004 0.00000 0.00035 0.00035 2.15738 A26 2.15419 -0.00002 0.00000 -0.00012 -0.00012 2.15408 A27 1.97182 -0.00002 0.00000 -0.00023 -0.00023 1.97159 A28 2.15637 0.00001 0.00000 0.00016 0.00016 2.15653 A29 2.15332 0.00002 0.00000 0.00022 0.00022 2.15355 A30 1.97343 -0.00003 0.00000 -0.00038 -0.00038 1.97305 A31 2.03458 0.00000 0.00000 -0.00012 -0.00012 2.03446 A32 1.69160 0.00001 0.00000 0.00012 0.00012 1.69172 A33 1.86842 -0.00001 0.00000 0.00019 0.00019 1.86861 A34 1.94294 -0.00001 0.00000 -0.00052 -0.00052 1.94242 D1 -0.92880 0.00002 0.00000 0.00058 0.00058 -0.92822 D2 3.09531 0.00000 0.00000 0.00059 0.00059 3.09590 D3 1.10885 0.00001 0.00000 0.00051 0.00051 1.10935 D4 2.23941 0.00000 0.00000 -0.00060 -0.00060 2.23882 D5 -0.01966 -0.00001 0.00000 -0.00059 -0.00059 -0.02025 D6 -2.00612 -0.00001 0.00000 -0.00067 -0.00067 -2.00680 D7 0.03746 -0.00002 0.00000 -0.00115 -0.00115 0.03630 D8 -3.11222 0.00001 0.00000 0.00014 0.00014 -3.11209 D9 -3.13291 0.00000 0.00000 0.00012 0.00012 -3.13278 D10 0.00060 0.00003 0.00000 0.00142 0.00142 0.00201 D11 0.87950 -0.00001 0.00000 0.00040 0.00040 0.87990 D12 -2.26582 0.00000 0.00000 0.00109 0.00109 -2.26472 D13 -3.14085 0.00000 0.00000 0.00036 0.00036 -3.14049 D14 -0.00298 0.00001 0.00000 0.00105 0.00105 -0.00193 D15 -1.14019 -0.00001 0.00000 0.00015 0.00015 -1.14004 D16 1.99768 0.00000 0.00000 0.00084 0.00084 1.99852 D17 -1.04415 0.00001 0.00000 0.00136 0.00136 -1.04280 D18 0.99785 0.00002 0.00000 0.00141 0.00141 0.99926 D19 3.12112 0.00001 0.00000 0.00130 0.00130 3.12242 D20 0.88449 0.00003 0.00000 0.00090 0.00090 0.88540 D21 -2.24957 0.00000 0.00000 -0.00030 -0.00030 -2.24987 D22 3.12328 0.00002 0.00000 0.00047 0.00047 3.12375 D23 -0.01078 -0.00001 0.00000 -0.00073 -0.00073 -0.01152 D24 -1.05850 0.00002 0.00000 0.00055 0.00055 -1.05795 D25 2.09063 -0.00001 0.00000 -0.00066 -0.00066 2.08997 D26 -0.87296 -0.00001 0.00000 0.00014 0.00014 -0.87282 D27 2.27911 0.00000 0.00000 0.00069 0.00069 2.27981 D28 -3.12101 0.00000 0.00000 0.00061 0.00061 -3.12040 D29 0.03107 0.00001 0.00000 0.00116 0.00116 0.03223 D30 1.07945 -0.00001 0.00000 0.00023 0.00023 1.07968 D31 -2.05166 0.00000 0.00000 0.00078 0.00078 -2.05088 D32 0.93709 0.00000 0.00000 0.00098 0.00098 0.93807 D33 2.94173 0.00000 0.00000 0.00052 0.00052 2.94225 D34 -1.08201 0.00000 0.00000 0.00099 0.00099 -1.08102 D35 0.92263 -0.00001 0.00000 0.00053 0.00053 0.92316 D36 3.08353 0.00000 0.00000 0.00082 0.00082 3.08435 D37 -1.19501 -0.00001 0.00000 0.00036 0.00036 -1.19465 D38 -0.00164 0.00001 0.00000 -0.00063 -0.00063 -0.00226 D39 3.12917 0.00000 0.00000 -0.00119 -0.00119 3.12798 D40 -3.13935 0.00000 0.00000 -0.00135 -0.00135 -3.14070 D41 -0.00854 -0.00001 0.00000 -0.00192 -0.00192 -0.01046 D42 -0.00761 -0.00001 0.00000 -0.00046 -0.00046 -0.00808 D43 -3.13600 -0.00001 0.00000 -0.00035 -0.00035 -3.13635 D44 3.12974 0.00001 0.00000 0.00033 0.00033 3.13007 D45 0.00136 0.00001 0.00000 0.00044 0.00044 0.00180 D46 -0.00223 -0.00001 0.00000 -0.00042 -0.00042 -0.00265 D47 3.12020 0.00000 0.00000 -0.00024 -0.00024 3.11996 D48 -3.13197 0.00000 0.00000 0.00020 0.00020 -3.13177 D49 -0.00955 0.00001 0.00000 0.00038 0.00038 -0.00917 D50 0.06386 -0.00001 0.00000 -0.00168 -0.00168 0.06218 D51 -1.88003 -0.00001 0.00000 -0.00180 -0.00180 -1.88183 Item Value Threshold Converged? 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THE WISE, FOR CURE, ON EXERCISE DEPEND; GOD NEVER MADE HIS WORK FOR MAN TO MEND. -- JOHN DRYDEN (1631-1700) Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 10:41:38 2018.