Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1384. 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 15-Dec-2017 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Exo_extra\init_exo_xtr a.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=f ull ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.63391 0.88151 0.10139 H 3.44439 0.16606 -0.02827 C 1.02256 0.4057 -0.22912 H 1.00677 -0.68386 -0.26356 C 2.58286 3.00149 -0.12754 H 3.34136 3.73104 -0.40681 C 1.03291 3.38482 -0.11232 H 0.99486 4.41566 0.24054 C -0.32196 0.82644 -0.29064 C -0.35231 3.03073 -0.16197 C -1.24138 -0.15334 -0.28724 H -0.991 -1.20251 -0.24222 C -1.21082 4.06424 -0.17358 H -2.28471 3.95083 -0.18101 H -2.30582 0.02396 -0.32823 H -0.89677 5.09711 -0.17731 O 1.21936 1.10452 -1.55314 S 1.12549 3.13204 -1.93252 O -0.01381 3.9065 -1.65894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0888 estimate D2E/DX2 ! ! R2 R(1,3) 1.7123 estimate D2E/DX2 ! ! R3 R(1,5) 2.1329 estimate D2E/DX2 ! ! R4 R(3,4) 1.0902 estimate D2E/DX2 ! ! R5 R(3,9) 1.4102 estimate D2E/DX2 ! ! R6 R(3,17) 1.51 estimate D2E/DX2 ! ! R7 R(5,6) 1.0888 estimate D2E/DX2 ! ! R8 R(5,7) 1.5967 estimate D2E/DX2 ! ! R9 R(7,8) 1.0902 estimate D2E/DX2 ! ! R10 R(7,10) 1.4306 estimate D2E/DX2 ! ! R11 R(7,18) 1.84 estimate D2E/DX2 ! ! R12 R(9,10) 2.2082 estimate D2E/DX2 ! ! R13 R(9,11) 1.3436 estimate D2E/DX2 ! ! R14 R(10,13) 1.3436 estimate D2E/DX2 ! ! R15 R(11,12) 1.0796 estimate D2E/DX2 ! ! R16 R(11,15) 1.0799 estimate D2E/DX2 ! ! R17 R(13,14) 1.0799 estimate D2E/DX2 ! ! R18 R(13,16) 1.0796 estimate D2E/DX2 ! ! R19 R(17,18) 2.0648 estimate D2E/DX2 ! ! R20 R(18,19) 1.4045 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.6623 estimate D2E/DX2 ! ! A2 A(2,1,5) 131.1579 estimate D2E/DX2 ! ! A3 A(3,1,5) 103.4705 estimate D2E/DX2 ! ! A4 A(1,3,4) 107.3037 estimate D2E/DX2 ! ! A5 A(1,3,9) 145.36 estimate D2E/DX2 ! ! A6 A(1,3,17) 85.2964 estimate D2E/DX2 ! ! A7 A(4,3,9) 106.4389 estimate D2E/DX2 ! ! A8 A(4,3,17) 115.8937 estimate D2E/DX2 ! ! A9 A(9,3,17) 87.0153 estimate D2E/DX2 ! ! A10 A(1,5,6) 132.5956 estimate D2E/DX2 ! ! A11 A(1,5,7) 105.1197 estimate D2E/DX2 ! ! A12 A(6,5,7) 121.1845 estimate D2E/DX2 ! ! A13 A(5,7,8) 105.3053 estimate D2E/DX2 ! ! A14 A(5,7,10) 151.66 estimate D2E/DX2 ! ! A15 A(5,7,18) 84.7645 estimate D2E/DX2 ! ! A16 A(8,7,10) 102.2086 estimate D2E/DX2 ! ! A17 A(8,7,18) 116.8616 estimate D2E/DX2 ! ! A18 A(10,7,18) 88.8761 estimate D2E/DX2 ! ! A19 A(3,9,10) 107.9624 estimate D2E/DX2 ! ! A20 A(3,9,11) 115.7695 estimate D2E/DX2 ! ! A21 A(10,9,11) 135.9185 estimate D2E/DX2 ! ! A22 A(7,10,9) 103.6377 estimate D2E/DX2 ! ! A23 A(7,10,13) 115.3778 estimate D2E/DX2 ! ! A24 A(9,10,13) 140.9048 estimate D2E/DX2 ! ! A25 A(9,11,12) 123.3725 estimate D2E/DX2 ! ! A26 A(9,11,15) 123.6883 estimate D2E/DX2 ! ! A27 A(12,11,15) 112.9392 estimate D2E/DX2 ! ! A28 A(10,13,14) 123.6886 estimate D2E/DX2 ! ! A29 A(10,13,16) 123.3727 estimate D2E/DX2 ! ! A30 A(14,13,16) 112.9387 estimate D2E/DX2 ! ! A31 A(3,17,18) 127.5612 estimate D2E/DX2 ! ! A32 A(7,18,17) 87.4452 estimate D2E/DX2 ! ! A33 A(7,18,19) 71.9852 estimate D2E/DX2 ! ! A34 A(17,18,19) 122.856 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 16.1571 estimate D2E/DX2 ! ! D2 D(2,1,3,9) -177.3398 estimate D2E/DX2 ! ! D3 D(2,1,3,17) -99.5211 estimate D2E/DX2 ! ! D4 D(5,1,3,4) 172.3956 estimate D2E/DX2 ! ! D5 D(5,1,3,9) -21.1013 estimate D2E/DX2 ! ! D6 D(5,1,3,17) 56.7174 estimate D2E/DX2 ! ! D7 D(2,1,5,6) -0.134 estimate D2E/DX2 ! ! D8 D(2,1,5,7) 167.5592 estimate D2E/DX2 ! ! D9 D(3,1,5,6) -152.4211 estimate D2E/DX2 ! ! D10 D(3,1,5,7) 15.2721 estimate D2E/DX2 ! ! D11 D(1,3,9,10) 11.7341 estimate D2E/DX2 ! ! D12 D(1,3,9,11) -162.5685 estimate D2E/DX2 ! ! D13 D(4,3,9,10) 178.3 estimate D2E/DX2 ! ! D14 D(4,3,9,11) 3.9974 estimate D2E/DX2 ! ! D15 D(17,3,9,10) -65.5611 estimate D2E/DX2 ! ! D16 D(17,3,9,11) 120.1363 estimate D2E/DX2 ! ! D17 D(1,3,17,18) -79.4523 estimate D2E/DX2 ! ! D18 D(4,3,17,18) 173.5816 estimate D2E/DX2 ! ! D19 D(9,3,17,18) 66.7422 estimate D2E/DX2 ! ! D20 D(1,5,7,8) 154.0184 estimate D2E/DX2 ! ! D21 D(1,5,7,10) -11.7404 estimate D2E/DX2 ! ! D22 D(1,5,7,18) -89.5366 estimate D2E/DX2 ! ! D23 D(6,5,7,8) -36.55 estimate D2E/DX2 ! ! D24 D(6,5,7,10) 157.6911 estimate D2E/DX2 ! ! D25 D(6,5,7,18) 79.8949 estimate D2E/DX2 ! ! D26 D(5,7,10,9) 1.8895 estimate D2E/DX2 ! ! D27 D(5,7,10,13) -175.5501 estimate D2E/DX2 ! ! D28 D(8,7,10,9) -164.0604 estimate D2E/DX2 ! ! D29 D(8,7,10,13) 18.4999 estimate D2E/DX2 ! ! D30 D(18,7,10,9) 78.6726 estimate D2E/DX2 ! ! D31 D(18,7,10,13) -98.767 estimate D2E/DX2 ! ! D32 D(5,7,18,17) 73.5219 estimate D2E/DX2 ! ! D33 D(5,7,18,19) -160.6344 estimate D2E/DX2 ! ! D34 D(8,7,18,17) 178.0418 estimate D2E/DX2 ! ! D35 D(8,7,18,19) -56.1145 estimate D2E/DX2 ! ! D36 D(10,7,18,17) -78.8284 estimate D2E/DX2 ! ! D37 D(10,7,18,19) 47.0153 estimate D2E/DX2 ! ! D38 D(3,9,10,7) 2.4806 estimate D2E/DX2 ! ! D39 D(3,9,10,13) 178.811 estimate D2E/DX2 ! ! D40 D(11,9,10,7) 175.0972 estimate D2E/DX2 ! ! D41 D(11,9,10,13) -8.5725 estimate D2E/DX2 ! ! D42 D(3,9,11,12) -0.0806 estimate D2E/DX2 ! ! D43 D(3,9,11,15) 179.8651 estimate D2E/DX2 ! ! D44 D(10,9,11,12) -172.2789 estimate D2E/DX2 ! ! D45 D(10,9,11,15) 7.6668 estimate D2E/DX2 ! ! D46 D(7,10,13,14) -178.1769 estimate D2E/DX2 ! ! D47 D(7,10,13,16) 1.8772 estimate D2E/DX2 ! ! D48 D(9,10,13,14) 5.7706 estimate D2E/DX2 ! ! D49 D(9,10,13,16) -174.1753 estimate D2E/DX2 ! ! D50 D(3,17,18,7) 8.5059 estimate D2E/DX2 ! ! D51 D(3,17,18,19) -58.0823 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 2.633914 0.881513 0.101388 2 1 0 3.444393 0.166057 -0.028268 3 6 0 1.022561 0.405701 -0.229118 4 1 0 1.006766 -0.683859 -0.263558 5 6 0 2.582856 3.001486 -0.127538 6 1 0 3.341359 3.731038 -0.406805 7 6 0 1.032910 3.384824 -0.112324 8 1 0 0.994863 4.415655 0.240544 9 6 0 -0.321962 0.826442 -0.290640 10 6 0 -0.352315 3.030725 -0.161973 11 6 0 -1.241381 -0.153344 -0.287237 12 1 0 -0.991001 -1.202513 -0.242221 13 6 0 -1.210822 4.064239 -0.173582 14 1 0 -2.284708 3.950829 -0.181006 15 1 0 -2.305820 0.023958 -0.328234 16 1 0 -0.896767 5.097114 -0.177309 17 8 0 1.219361 1.104518 -1.553136 18 16 0 1.125493 3.132043 -1.932525 19 8 0 -0.013806 3.906505 -1.658941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088836 0.000000 3 C 1.712335 2.441934 0.000000 4 H 2.287179 2.592247 1.090219 0.000000 5 C 2.132908 2.965089 3.030336 4.010527 0.000000 6 H 2.979686 3.586502 4.057864 4.996215 1.088836 7 C 2.979169 4.022781 2.981429 4.071576 1.596719 8 H 3.898206 4.912386 4.037460 5.124383 2.158027 9 C 2.982268 3.832803 1.410160 2.011781 3.632545 10 C 3.688636 4.758066 2.964041 3.956710 2.935518 11 C 4.029872 4.703781 2.332669 2.310015 4.960165 12 H 4.195383 4.646663 2.577005 2.064105 5.518986 13 C 4.998734 6.073546 4.286722 5.241204 3.939994 14 H 5.804592 6.868073 4.848533 5.685151 4.959565 15 H 5.031993 5.759785 3.351667 3.387981 5.727574 16 H 5.505875 6.571392 5.069108 6.086913 4.062254 17 O 2.188182 2.855994 1.510000 2.215062 2.736774 18 S 3.387775 4.219072 3.216385 4.166612 2.323560 19 O 4.388594 5.348755 3.920979 4.905109 3.147524 6 7 8 9 10 6 H 0.000000 7 C 2.352768 0.000000 8 H 2.528597 1.090219 0.000000 9 C 4.676547 2.900481 3.859875 0.000000 10 C 3.767440 1.430629 1.973560 2.208243 0.000000 11 C 6.008679 4.209706 5.114205 1.343623 3.308236 12 H 6.567827 5.015650 5.978338 2.136964 4.281899 13 C 4.570313 2.345142 2.271572 3.359628 1.343622 14 H 5.634884 3.366255 3.339065 3.691366 2.140350 15 H 6.755683 4.742274 5.523135 2.140347 3.589495 16 H 4.458759 2.580661 2.053594 4.310670 2.136966 17 O 3.565888 2.703793 3.772441 2.011691 2.848819 18 S 2.756207 1.840000 2.527242 3.179105 2.308470 19 O 3.585494 1.939018 2.210134 3.384375 1.767057 11 12 13 14 15 11 C 0.000000 12 H 1.079570 0.000000 13 C 4.219225 5.271784 0.000000 14 H 4.236042 5.313601 1.079883 0.000000 15 H 1.079883 1.800105 4.188891 3.929687 0.000000 16 H 5.262903 6.300665 1.079571 1.800101 5.267364 17 O 3.039732 3.453489 4.070492 4.718339 3.885215 18 S 4.370679 5.111267 3.069403 3.920166 4.899781 19 O 4.457677 5.391109 1.914162 2.709844 4.700881 16 17 18 19 16 H 0.000000 17 O 4.723527 0.000000 18 S 3.321418 2.064850 0.000000 19 O 2.095806 3.063172 1.404507 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 1.619847 -1.866289 -0.734018 2 1 0 2.347922 -2.651851 -0.538155 3 6 0 1.931511 -0.269621 -0.199597 4 1 0 2.994463 -0.207757 0.034673 5 6 0 -0.506112 -1.930766 -0.893516 6 1 0 -1.227007 -2.742630 -0.811356 7 6 0 -0.972786 -0.404139 -0.859809 8 1 0 -1.924417 -0.382320 -1.391315 9 6 0 1.426714 1.044257 -0.113257 10 6 0 -0.716938 0.986198 -0.640253 11 6 0 2.334445 2.003773 0.133068 12 1 0 3.387877 1.805753 0.261681 13 6 0 -1.785485 1.793046 -0.752157 14 1 0 -1.739810 2.866311 -0.641867 15 1 0 2.089184 3.051638 0.222364 16 1 0 -2.781703 1.433601 -0.961499 17 8 0 1.020535 -0.611122 0.955219 18 16 0 -1.044071 -0.641795 0.963385 19 8 0 -1.824102 0.480775 0.640851 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4278774 1.0779354 0.7920924 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 3.061066405685 -3.526774494842 -1.387093696729 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 H2 Shell 2 S 6 bf 5 - 5 4.436929999686 -5.011271589053 -1.016966276295 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 C3 Shell 3 SP 6 bf 6 - 9 3.650027260574 -0.509509385320 -0.377182990841 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 H4 Shell 4 S 6 bf 10 - 10 5.658715449489 -0.392603548244 0.065523314712 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 C5 Shell 5 SP 6 bf 11 - 14 -0.956412671834 -3.648619139993 -1.688501406548 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 H6 Shell 6 S 6 bf 15 - 15 -2.318707083979 -5.182820350236 -1.533239792432 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 16 - 19 -1.838299053204 -0.763712690454 -1.624803947374 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -3.636621700846 -0.722479166866 -2.629204858206 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 C9 Shell 9 SP 6 bf 21 - 24 2.696098227002 1.973360103230 -0.214024507202 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 C10 Shell 10 SP 6 bf 25 - 28 -1.354816582919 1.863643338539 -1.209903116745 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 29 - 32 4.411462082194 3.786583058337 0.251461275897 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 6.402159451035 3.412378942314 0.494504613551 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 C13 Shell 13 SP 6 bf 34 - 37 -3.374078479067 3.388365725685 -1.421371467133 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 H14 Shell 14 S 6 bf 38 - 38 -3.287764683029 5.416542934947 -1.212952968176 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 H15 Shell 15 S 6 bf 39 - 39 3.947985829055 5.766760559418 0.420207779234 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 -5.256657125214 2.709114141705 -1.816970077885 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 1.928530771800 -1.154852622108 1.805101785262 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 -1.973008956005 -1.212817656127 1.820534211823 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 -3.447053268139 0.908532807477 1.211031966787 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 347.0179058299 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) = 0.716059307704 A.U. after 42 cycles NFock= 41 Conv=0.43D-08 -V/T= 1.0213 ********************************************************************** 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 -- -1.25831 -1.05166 -1.01994 -0.94771 -0.91341 Alpha occ. eigenvalues -- -0.84430 -0.78170 -0.75099 -0.74935 -0.67475 Alpha occ. eigenvalues -- -0.63210 -0.59789 -0.59063 -0.55913 -0.54276 Alpha occ. eigenvalues -- -0.52668 -0.51698 -0.50272 -0.48746 -0.47849 Alpha occ. eigenvalues -- -0.44314 -0.40693 -0.39007 -0.37914 -0.34431 Alpha occ. eigenvalues -- -0.33324 -0.33194 -0.29713 -0.26408 Alpha virt. eigenvalues -- -0.05352 -0.02406 -0.00432 0.00533 0.01694 Alpha virt. eigenvalues -- 0.02848 0.04891 0.07067 0.08186 0.12017 Alpha virt. eigenvalues -- 0.12278 0.16666 0.17254 0.19085 0.19681 Alpha virt. eigenvalues -- 0.20287 0.20605 0.20932 0.21712 0.22137 Alpha virt. eigenvalues -- 0.22382 0.22945 0.23211 0.23441 0.23618 Alpha virt. eigenvalues -- 0.24953 0.25074 0.25467 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.25831 -1.05166 -1.01994 -0.94771 -0.91341 1 1 C 1S 0.00532 0.13230 -0.01310 0.13929 -0.05365 2 1PX -0.00642 0.01222 -0.01209 -0.01726 -0.04319 3 1PY 0.00512 0.08535 -0.00982 0.03770 -0.02546 4 1PZ 0.00131 0.04323 -0.00576 0.04010 -0.02778 5 2 H 1S -0.00006 0.04635 -0.00738 0.05351 -0.03317 6 3 C 1S 0.01340 0.52565 -0.09479 0.04143 -0.09702 7 1PX -0.01520 -0.07145 -0.01025 -0.13042 0.04154 8 1PY 0.00371 0.10859 -0.02961 -0.18270 0.08690 9 1PZ 0.00077 0.10904 -0.01887 0.08954 -0.08065 10 4 H 1S 0.00107 0.23066 -0.05255 -0.04656 -0.02484 11 5 C 1S 0.06147 0.03880 0.06787 0.15638 0.29980 12 1PX -0.02398 0.01017 -0.02337 -0.01191 -0.08629 13 1PY 0.05135 0.02483 0.04971 0.05626 0.10668 14 1PZ 0.02539 0.00910 0.00029 0.03414 0.04128 15 6 H 1S 0.02223 0.00928 0.02498 0.06239 0.13793 16 7 C 1S 0.27784 0.08523 0.33826 0.15161 0.37893 17 1PX -0.03844 0.02583 -0.03516 0.03479 0.01288 18 1PY 0.06556 0.01946 0.14889 -0.08988 -0.14606 19 1PZ 0.13644 0.00685 -0.02712 0.04364 0.05065 20 8 H 1S 0.11201 0.02918 0.18935 0.03689 0.14317 21 9 C 1S 0.01925 0.45383 -0.08352 -0.28468 0.12326 22 1PX -0.01765 0.13104 -0.06471 -0.15313 0.05772 23 1PY -0.01120 -0.12168 0.00988 -0.15933 0.09998 24 1PZ 0.00071 0.03241 -0.01526 -0.00227 -0.00694 25 10 C 1S 0.22094 0.09470 0.47108 -0.08565 -0.08024 26 1PX -0.08024 0.01861 -0.18265 0.06548 0.11994 27 1PY -0.10413 -0.02256 -0.01042 -0.09907 -0.19179 28 1PZ 0.06332 -0.00067 -0.05091 -0.00322 -0.02612 29 11 C 1S -0.00027 0.28627 -0.08370 -0.41853 0.21603 30 1PX -0.00244 -0.05508 0.00895 0.05519 -0.02687 31 1PY -0.00165 -0.13685 0.03256 0.07769 -0.02309 32 1PZ 0.00045 -0.01687 0.00358 0.02850 -0.01489 33 12 H 1S -0.00049 0.12644 -0.03837 -0.17602 0.08888 34 13 C 1S 0.09978 0.04296 0.44511 -0.18314 -0.30801 35 1PX 0.03533 0.01658 0.09232 -0.02516 -0.02865 36 1PY -0.07700 -0.01670 -0.13342 0.02183 0.01334 37 1PZ 0.02438 0.00020 0.00621 -0.01630 -0.03655 38 14 H 1S 0.01845 0.01305 0.14393 -0.07607 -0.13872 39 15 H 1S -0.00002 0.07895 -0.02425 -0.16171 0.09088 40 16 H 1S 0.04664 0.01635 0.18990 -0.07617 -0.12664 41 17 O 1S 0.02053 0.38550 -0.03437 0.55202 -0.30239 42 1PX -0.03091 0.11815 -0.02822 -0.00433 -0.10868 43 1PY 0.01154 0.08412 -0.01802 -0.01503 -0.01399 44 1PZ -0.01685 -0.17957 0.01769 -0.10731 0.05538 45 18 S 1S 0.49294 -0.01565 -0.15488 0.16516 0.23970 46 1PX -0.13417 0.06879 0.12139 0.10239 0.05640 47 1PY 0.24790 -0.02693 -0.10678 -0.06230 -0.13128 48 1PZ -0.17603 -0.03463 -0.09530 -0.06779 -0.14415 49 1D 0 -0.02004 0.01237 0.04596 0.01448 0.03850 50 1D+1 0.01914 -0.00559 -0.00591 -0.00648 -0.00747 51 1D-1 -0.03360 0.00186 -0.00169 0.00838 0.01370 52 1D+2 -0.02458 0.00200 0.00733 0.00967 0.01254 53 1D-2 -0.06126 0.01502 0.05316 0.00982 0.02217 54 19 O 1S 0.58634 -0.10520 -0.29307 -0.19204 -0.37805 55 1PX 0.19209 0.00160 -0.01150 0.02049 0.02288 56 1PY -0.20875 0.03644 0.18086 -0.05497 -0.12091 57 1PZ -0.01752 -0.04078 -0.23919 0.01326 -0.00912 6 7 8 9 10 O O O O O Eigenvalues -- -0.84430 -0.78170 -0.75099 -0.74935 -0.67475 1 1 C 1S -0.46390 0.46552 0.19766 -0.18121 0.18509 2 1PX -0.09409 0.05781 0.08476 -0.06648 -0.06987 3 1PY -0.04316 -0.10069 -0.03419 0.04925 -0.12776 4 1PZ -0.02498 0.02566 0.00765 -0.01421 -0.04292 5 2 H 1S -0.25564 0.31079 0.15283 -0.14448 0.12819 6 3 C 1S -0.36940 -0.16591 0.00148 0.11102 -0.15543 7 1PX -0.12000 0.03165 0.00591 0.01533 -0.25201 8 1PY 0.12050 -0.25126 -0.03886 0.13288 0.14227 9 1PZ 0.12386 -0.02045 -0.08682 -0.01537 -0.08035 10 4 H 1S -0.20955 -0.04988 -0.00440 0.05533 -0.24646 11 5 C 1S -0.09926 0.21270 -0.38645 0.21450 0.30580 12 1PX -0.02531 0.01193 0.15177 -0.08035 0.01187 13 1PY -0.00903 -0.03531 0.00057 -0.04302 -0.10402 14 1PZ 0.00515 0.02759 0.03753 0.05361 0.01667 15 6 H 1S -0.04065 0.12306 -0.25477 0.15929 0.21000 16 7 C 1S -0.06033 -0.07808 -0.17010 -0.18215 -0.11024 17 1PX 0.00615 -0.01453 0.11678 0.00938 0.19873 18 1PY 0.03036 -0.15700 0.22904 -0.25184 -0.03665 19 1PZ 0.03266 0.00406 0.17636 0.07671 0.03732 20 8 H 1S -0.04089 -0.02060 -0.20114 -0.09808 -0.17233 21 9 C 1S 0.07110 -0.14994 0.04110 0.07527 0.33287 22 1PX 0.00205 0.05168 -0.05868 0.02198 -0.12665 23 1PY 0.16980 0.24849 0.02462 -0.12207 0.02727 24 1PZ 0.06294 0.03811 -0.02582 -0.01593 -0.02909 25 10 C 1S 0.02426 -0.11073 0.21303 -0.14454 0.18378 26 1PX 0.00800 -0.07118 0.06662 -0.02932 0.11544 27 1PY 0.02668 0.13413 0.01025 0.25667 0.08174 28 1PZ 0.01869 -0.00003 0.03510 0.00595 0.10806 29 11 C 1S 0.25904 0.34281 0.00575 -0.16388 -0.10324 30 1PX -0.03881 0.04744 -0.02209 -0.02489 -0.24536 31 1PY 0.02884 0.12531 0.00950 -0.08752 -0.11130 32 1PZ 0.00700 0.01697 -0.00900 -0.01318 -0.05275 33 12 H 1S 0.09504 0.17843 -0.00947 -0.08476 -0.19387 34 13 C 1S 0.02498 0.19669 0.00179 0.39247 -0.06040 35 1PX 0.01549 -0.04918 0.13466 -0.07685 0.16168 36 1PY 0.00945 0.07077 0.01706 0.20411 -0.01892 37 1PZ 0.00339 -0.00452 -0.01136 -0.03602 0.09440 38 14 H 1S 0.01686 0.13064 0.00902 0.29608 -0.03039 39 15 H 1S 0.13987 0.22304 0.01083 -0.12232 -0.08485 40 16 H 1S 0.00013 0.10631 -0.08434 0.19139 -0.12977 41 17 O 1S 0.52534 0.17874 -0.08554 -0.10734 -0.03369 42 1PX -0.11906 -0.04893 -0.15072 -0.05605 -0.13994 43 1PY 0.03106 -0.13085 -0.01628 0.04550 0.06415 44 1PZ 0.09102 0.04350 0.00773 -0.01477 -0.02018 45 18 S 1S 0.10076 0.09314 0.39282 0.36245 -0.11779 46 1PX 0.09604 0.01046 0.11845 -0.01516 0.14157 47 1PY 0.01511 -0.05116 0.05069 -0.08007 0.04761 48 1PZ 0.02931 0.01376 0.06422 0.04003 0.00326 49 1D 0 -0.00582 -0.00587 -0.00429 -0.00569 -0.00916 50 1D+1 0.00062 0.00021 -0.00842 -0.00677 -0.01543 51 1D-1 -0.00079 0.01254 -0.01329 0.02598 0.00587 52 1D+2 0.00658 0.00526 -0.00585 0.00793 -0.02065 53 1D-2 0.00439 -0.00725 0.01298 -0.00276 0.00968 54 19 O 1S -0.05705 0.02946 -0.38796 -0.18019 0.15433 55 1PX 0.04004 -0.03698 0.23722 0.00458 0.07224 56 1PY 0.00430 0.00480 -0.11915 -0.10320 0.21220 57 1PZ 0.01159 0.03269 0.06096 0.12973 0.01759 11 12 13 14 15 O O O O O Eigenvalues -- -0.63210 -0.59789 -0.59063 -0.55913 -0.54276 1 1 C 1S 0.15379 -0.01231 -0.02582 0.01960 0.04082 2 1PX 0.08223 -0.02855 0.15535 -0.02022 0.02014 3 1PY -0.17893 0.04035 -0.24273 0.04949 -0.26983 4 1PZ -0.01893 0.01406 -0.01608 -0.05712 -0.05230 5 2 H 1S 0.21229 -0.04132 0.18818 -0.03065 0.18048 6 3 C 1S -0.15879 -0.00645 -0.05866 0.04580 -0.07542 7 1PX -0.16806 -0.10876 0.38872 0.14419 -0.22042 8 1PY 0.13050 -0.09199 0.15166 0.06325 0.30459 9 1PZ -0.00804 0.09966 0.04268 -0.20011 0.06187 10 4 H 1S -0.19549 -0.06835 0.24367 0.10707 -0.15549 11 5 C 1S -0.22950 0.09794 0.05024 0.02908 0.04294 12 1PX 0.05568 -0.04677 -0.13082 0.07096 -0.01559 13 1PY 0.13733 -0.07580 -0.20449 0.25277 -0.16604 14 1PZ -0.04991 -0.08074 -0.02100 -0.09139 -0.02529 15 6 H 1S -0.21555 0.11294 0.18245 -0.14537 0.11887 16 7 C 1S 0.15809 0.04045 -0.07063 0.21665 -0.03989 17 1PX -0.16471 -0.01142 -0.18133 0.18509 0.00236 18 1PY 0.00481 0.07143 0.06164 -0.06634 0.13640 19 1PZ -0.13856 -0.25490 -0.07676 -0.25368 -0.02631 20 8 H 1S 0.22278 0.10029 0.09041 0.07899 -0.00490 21 9 C 1S 0.25996 0.00161 0.00469 -0.03622 -0.07234 22 1PX 0.01456 -0.10991 0.16607 0.01870 -0.01293 23 1PY 0.06249 0.03478 0.07320 -0.06661 -0.37922 24 1PZ 0.01011 0.00553 0.02481 -0.10129 0.02138 25 10 C 1S -0.18373 0.26270 0.06602 0.03405 -0.01111 26 1PX 0.04912 0.09224 -0.12562 0.11432 -0.00481 27 1PY -0.09696 0.14189 0.08527 -0.06108 -0.11299 28 1PZ -0.12958 -0.24733 -0.04956 -0.08628 -0.03698 29 11 C 1S -0.08802 0.03323 -0.10350 -0.00859 0.02687 30 1PX -0.25525 -0.03906 -0.02028 0.15307 0.48141 31 1PY -0.17015 0.11696 -0.27421 -0.03205 0.02081 32 1PZ -0.05676 0.01676 -0.04173 -0.03137 0.11733 33 12 H 1S -0.19372 -0.01949 -0.03032 0.10139 0.33249 34 13 C 1S 0.08103 0.00966 -0.06394 0.03294 0.01306 35 1PX -0.25962 0.33047 0.16129 0.00963 -0.12535 36 1PY 0.09337 0.06076 -0.16565 0.18070 -0.03361 37 1PZ -0.12219 -0.15458 -0.01918 -0.02144 -0.05928 38 14 H 1S 0.08659 0.03845 -0.13949 0.13807 -0.02391 39 15 H 1S -0.11504 0.09579 -0.22362 -0.04772 -0.03484 40 16 H 1S 0.19730 -0.18110 -0.09040 -0.02650 0.09638 41 17 O 1S 0.05760 -0.02189 0.19918 0.08583 -0.05739 42 1PX -0.01125 0.25221 -0.04880 -0.29662 -0.02593 43 1PY 0.05208 0.02114 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0.00000 0.00000 0.00000 0.82662 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.82062 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 1.93323 42 1PX 0.00000 1.47500 43 1PY 0.00000 0.00000 1.83779 44 1PZ 0.00000 0.00000 0.00000 1.45132 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 1.88529 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 0.79935 47 1PY 0.00000 0.81886 48 1PZ 0.00000 0.00000 1.01010 49 1D 0 0.00000 0.00000 0.00000 0.06289 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.04126 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 0.07991 52 1D+2 0.00000 0.08889 53 1D-2 0.00000 0.00000 0.08283 54 19 O 1S 0.00000 0.00000 0.00000 1.89334 55 1PX 0.00000 0.00000 0.00000 0.00000 1.54740 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 1.51536 57 1PZ 0.00000 1.67101 Gross orbital populations: 1 1 1 C 1S 1.43351 2 1PX 1.02837 3 1PY 0.92016 4 1PZ 0.44974 5 2 H 1S 0.90385 6 3 C 1S 1.14192 7 1PX 0.99423 8 1PY 0.97707 9 1PZ 0.88147 10 4 H 1S 0.85871 11 5 C 1S 1.20922 12 1PX 0.68800 13 1PY 0.91248 14 1PZ 1.58925 15 6 H 1S 0.83401 16 7 C 1S 1.13374 17 1PX 1.14122 18 1PY 0.98961 19 1PZ 1.02873 20 8 H 1S 0.82051 21 9 C 1S 1.18914 22 1PX 0.92028 23 1PY 0.88076 24 1PZ 0.86639 25 10 C 1S 1.18689 26 1PX 0.85517 27 1PY 0.87880 28 1PZ 0.87018 29 11 C 1S 1.11716 30 1PX 1.07978 31 1PY 1.11552 32 1PZ 1.19909 33 12 H 1S 0.83090 34 13 C 1S 1.11631 35 1PX 1.04961 36 1PY 1.11154 37 1PZ 1.11706 38 14 H 1S 0.83854 39 15 H 1S 0.82662 40 16 H 1S 0.82062 41 17 O 1S 1.93323 42 1PX 1.47500 43 1PY 1.83779 44 1PZ 1.45132 45 18 S 1S 1.88529 46 1PX 0.79935 47 1PY 0.81886 48 1PZ 1.01010 49 1D 0 0.06289 50 1D+1 0.04126 51 1D-1 0.07991 52 1D+2 0.08889 53 1D-2 0.08283 54 19 O 1S 1.89334 55 1PX 1.54740 56 1PY 1.51536 57 1PZ 1.67101 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.831776 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.903854 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.994697 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.858708 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.398947 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834014 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.293298 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.820514 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.856576 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.791039 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.511558 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.830898 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.394518 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838537 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.826617 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.820615 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.697341 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.869384 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 H 0.000000 3 C 0.000000 4 H 0.000000 5 C 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.627108 Mulliken charges: 1 1 C 0.168224 2 H 0.096146 3 C 0.005303 4 H 0.141292 5 C -0.398947 6 H 0.165986 7 C -0.293298 8 H 0.179486 9 C 0.143424 10 C 0.208961 11 C -0.511558 12 H 0.169102 13 C -0.394518 14 H 0.161463 15 H 0.173383 16 H 0.179385 17 O -0.697341 18 S 1.130616 19 O -0.627108 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.264370 3 C 0.146594 5 C -0.232961 7 C -0.113812 9 C 0.143424 10 C 0.208961 11 C -0.169073 13 C -0.053671 17 O -0.697341 18 S 1.130616 19 O -0.627108 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2538 Y= -2.5196 Z= -0.1003 Tot= 2.5343 N-N= 3.470179058299D+02 E-N=-6.237939886526D+02 KE=-3.357580994063D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.258307 -1.038163 2 O -1.051665 -1.019302 3 O -1.019944 -0.977960 4 O -0.947706 -0.899210 5 O -0.913411 -0.877416 6 O -0.844302 -0.814706 7 O -0.781699 -0.796805 8 O -0.750993 -0.710733 9 O -0.749352 -0.747994 10 O -0.674747 -0.685066 11 O -0.632101 -0.645048 12 O -0.597887 -0.524444 13 O -0.590634 -0.576101 14 O -0.559134 -0.482404 15 O -0.542763 -0.527788 16 O -0.526680 -0.499289 17 O -0.516985 -0.484815 18 O -0.502723 -0.467675 19 O -0.487458 -0.472145 20 O -0.478487 -0.444656 21 O -0.443142 -0.410131 22 O -0.406928 -0.396262 23 O -0.390069 -0.357009 24 O -0.379140 -0.355052 25 O -0.344305 -0.371846 26 O -0.333242 -0.324583 27 O -0.331937 -0.308020 28 O -0.297130 -0.271989 29 O -0.264078 -0.301296 30 V -0.053516 -0.230012 31 V -0.024059 -0.253075 32 V -0.004323 -0.287422 33 V 0.005330 -0.250118 34 V 0.016937 -0.261022 35 V 0.028481 -0.243333 36 V 0.048906 -0.216838 37 V 0.070671 -0.245365 38 V 0.081863 -0.255181 39 V 0.120172 -0.169185 40 V 0.122778 -0.254776 41 V 0.166662 -0.196922 42 V 0.172539 -0.199114 43 V 0.190851 -0.232335 44 V 0.196814 -0.244200 45 V 0.202868 -0.122385 46 V 0.206051 -0.190503 47 V 0.209320 -0.145001 48 V 0.217116 -0.142136 49 V 0.221365 -0.182551 50 V 0.223818 -0.175906 51 V 0.229453 -0.146684 52 V 0.232113 -0.239069 53 V 0.234406 -0.232808 54 V 0.236177 -0.228677 55 V 0.249533 -0.101020 56 V 0.250738 -0.188546 57 V 0.254668 -0.253135 Total kinetic energy from orbitals=-3.357580994063D+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 -0.096083779 0.100334568 -0.023875415 2 1 -0.013861921 0.012521564 -0.002450786 3 6 0.130504060 0.055211906 -0.041030819 4 1 0.018008381 -0.011305342 -0.008856188 5 6 -0.074647338 -0.079519240 -0.005533583 6 1 -0.005658460 -0.031017857 0.026997545 7 6 0.175417713 -0.030851934 0.054580814 8 1 0.018068997 0.019844523 0.011009612 9 6 -0.070263128 0.063663749 0.062293148 10 6 -0.041532761 -0.112808463 0.074131726 11 6 -0.012253012 0.038673294 -0.001128386 12 1 -0.001172130 0.001228304 -0.000296919 13 6 -0.063173395 -0.023489721 0.046324007 14 1 0.000199159 -0.000354166 -0.003041740 15 1 0.001406107 0.000008143 -0.003244717 16 1 -0.001793717 0.003684416 0.003230930 17 8 0.029823791 -0.009559763 -0.010844111 18 16 0.092254869 -0.079348134 -0.008983404 19 8 -0.085243436 0.083084153 -0.169281713 ------------------------------------------------------------------- Cartesian Forces: Max 0.175417713 RMS 0.057996837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.240094643 RMS 0.053850522 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 --- 0.00268 0.00393 0.00560 0.01184 0.01443 Eigenvalues --- 0.01725 0.01903 0.02827 0.02835 0.02835 Eigenvalues --- 0.02835 0.02835 0.03355 0.03829 0.04028 Eigenvalues --- 0.06652 0.07315 0.08287 0.10281 0.10825 Eigenvalues --- 0.11916 0.13049 0.14400 0.15241 0.15859 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16795 Eigenvalues --- 0.18619 0.20575 0.20906 0.23414 0.23679 Eigenvalues --- 0.24644 0.24909 0.29746 0.34787 0.34787 Eigenvalues --- 0.34947 0.34947 0.36008 0.36008 0.36046 Eigenvalues --- 0.36046 0.39135 0.42511 0.56401 0.56401 Eigenvalues --- 1.19497 RFO step: Lambda=-4.68321734D-01 EMin= 2.67906215D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.406 Iteration 1 RMS(Cart)= 0.08040048 RMS(Int)= 0.00507763 Iteration 2 RMS(Cart)= 0.00614862 RMS(Int)= 0.00033780 Iteration 3 RMS(Cart)= 0.00004607 RMS(Int)= 0.00033620 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00033620 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05760 -0.01825 0.00000 -0.00905 -0.00905 2.04855 R2 3.23584 -0.10356 0.00000 -0.06484 -0.06485 3.17100 R3 4.03061 -0.12937 0.00000 -0.09357 -0.09362 3.93699 R4 2.06021 0.01132 0.00000 0.00562 0.00562 2.06584 R5 2.66482 0.06477 0.00000 0.02918 0.02922 2.69404 R6 2.85349 -0.01967 0.00000 -0.01135 -0.01117 2.84232 R7 2.05760 -0.03165 0.00000 -0.01570 -0.01570 2.04191 R8 3.01736 -0.09139 0.00000 -0.05105 -0.05109 2.96627 R9 2.06021 0.02170 0.00000 0.01078 0.01078 2.07100 R10 2.70350 0.11751 0.00000 0.05392 0.05384 2.75733 R11 3.47710 0.19585 0.00000 0.11298 0.11287 3.58996 R12 4.17298 -0.10314 0.00000 -0.07975 -0.07981 4.09317 R13 2.53908 -0.02089 0.00000 -0.00821 -0.00821 2.53087 R14 2.53908 0.02547 0.00000 0.01001 0.01001 2.54909 R15 2.04009 -0.00148 0.00000 -0.00072 -0.00072 2.03937 R16 2.04068 -0.00126 0.00000 -0.00062 -0.00062 2.04007 R17 2.04068 -0.00014 0.00000 -0.00007 -0.00007 2.04062 R18 2.04009 0.00299 0.00000 0.00146 0.00146 2.04156 R19 3.90200 -0.02157 0.00000 -0.01816 -0.01800 3.88400 R20 2.65413 0.08199 0.00000 0.01999 0.01999 2.67413 A1 2.08850 -0.01854 0.00000 -0.01040 -0.01040 2.07810 A2 2.28914 -0.01242 0.00000 -0.00774 -0.00772 2.28142 A3 1.80590 0.03015 0.00000 0.01709 0.01708 1.82298 A4 1.87280 -0.00598 0.00000 -0.00354 -0.00395 1.86885 A5 2.53701 -0.01114 0.00000 -0.00947 -0.00922 2.52779 A6 1.48870 -0.09321 0.00000 -0.05329 -0.05333 1.43537 A7 1.85771 0.01524 0.00000 0.01139 0.01147 1.86918 A8 2.02273 -0.01660 0.00000 -0.01331 -0.01425 2.00847 A9 1.51870 0.10704 0.00000 0.06469 0.06486 1.58356 A10 2.31423 -0.01774 0.00000 -0.01202 -0.01203 2.30220 A11 1.83469 -0.00107 0.00000 0.00066 0.00055 1.83524 A12 2.11507 0.02246 0.00000 0.01409 0.01412 2.12919 A13 1.83792 0.00826 0.00000 0.00385 0.00369 1.84162 A14 2.64697 -0.01290 0.00000 -0.01048 -0.01023 2.63673 A15 1.47942 -0.09240 0.00000 -0.05837 -0.05786 1.42156 A16 1.78388 0.00131 0.00000 0.00381 0.00355 1.78743 A17 2.03962 0.00678 0.00000 0.00465 0.00409 2.04371 A18 1.55118 0.09869 0.00000 0.06419 0.06373 1.61491 A19 1.88430 -0.00858 0.00000 -0.00240 -0.00262 1.88168 A20 2.02056 0.04881 0.00000 0.02656 0.02667 2.04723 A21 2.37223 -0.04080 0.00000 -0.02465 -0.02454 2.34769 A22 1.80882 -0.00232 0.00000 0.00008 -0.00034 1.80848 A23 2.01372 0.07966 0.00000 0.04434 0.04456 2.05829 A24 2.45925 -0.07741 0.00000 -0.04438 -0.04419 2.41507 A25 2.15326 0.00140 0.00000 0.00090 0.00090 2.15416 A26 2.15877 -0.00104 0.00000 -0.00067 -0.00067 2.15810 A27 1.97116 -0.00036 0.00000 -0.00023 -0.00023 1.97093 A28 2.15877 -0.00236 0.00000 -0.00152 -0.00152 2.15725 A29 2.15326 0.00400 0.00000 0.00258 0.00258 2.15584 A30 1.97115 -0.00164 0.00000 -0.00106 -0.00106 1.97010 A31 2.22636 0.03113 0.00000 0.01273 0.01307 2.23943 A32 1.52621 -0.05057 0.00000 -0.02802 -0.02850 1.49771 A33 1.25638 0.24009 0.00000 0.15760 0.15652 1.41290 A34 2.14424 0.07873 0.00000 0.05243 0.05107 2.19531 D1 0.28199 -0.00814 0.00000 -0.00460 -0.00455 0.27744 D2 -3.09516 -0.01963 0.00000 -0.01469 -0.01478 -3.10995 D3 -1.73697 0.03815 0.00000 0.02588 0.02596 -1.71101 D4 3.00887 -0.01159 0.00000 -0.00790 -0.00785 3.00102 D5 -0.36829 -0.02309 0.00000 -0.01799 -0.01808 -0.38637 D6 0.98991 0.03470 0.00000 0.02258 0.02266 1.01256 D7 -0.00234 -0.00782 0.00000 -0.00649 -0.00642 -0.00876 D8 2.92446 0.01586 0.00000 0.01085 0.01081 2.93527 D9 -2.66025 -0.00385 0.00000 -0.00300 -0.00293 -2.66318 D10 0.26655 0.01983 0.00000 0.01435 0.01430 0.28085 D11 0.20480 0.00153 0.00000 0.00242 0.00224 0.20703 D12 -2.83736 0.00932 0.00000 0.00822 0.00808 -2.82927 D13 3.11192 -0.01144 0.00000 -0.00868 -0.00912 3.10280 D14 0.06977 -0.00364 0.00000 -0.00288 -0.00327 0.06650 D15 -1.14426 0.00497 0.00000 -0.00201 -0.00148 -1.14574 D16 2.09677 0.01276 0.00000 0.00379 0.00437 2.10114 D17 -1.38670 -0.04271 0.00000 -0.02307 -0.02267 -1.40937 D18 3.02957 0.00994 0.00000 0.00741 0.00684 3.03641 D19 1.16487 -0.05813 0.00000 -0.03586 -0.03617 1.12870 D20 2.68813 -0.01125 0.00000 -0.00919 -0.00938 2.67875 D21 -0.20491 0.01486 0.00000 0.01280 0.01268 -0.19223 D22 -1.56271 -0.02797 0.00000 -0.01941 -0.01947 -1.58218 D23 -0.63792 0.00342 0.00000 0.00199 0.00197 -0.63595 D24 2.75223 0.02953 0.00000 0.02397 0.02403 2.77626 D25 1.39443 -0.01330 0.00000 -0.00823 -0.00812 1.38631 D26 0.03298 -0.03114 0.00000 -0.02560 -0.02550 0.00748 D27 -3.06393 -0.02701 0.00000 -0.02456 -0.02450 -3.08843 D28 -2.86339 -0.00590 0.00000 -0.00398 -0.00381 -2.86721 D29 0.32288 -0.00176 0.00000 -0.00294 -0.00282 0.32007 D30 1.37310 -0.03600 0.00000 -0.02408 -0.02465 1.34845 D31 -1.72381 -0.03187 0.00000 -0.02304 -0.02365 -1.74746 D32 1.28320 -0.00342 0.00000 -0.00260 -0.00328 1.27992 D33 -2.80360 0.03477 0.00000 0.02103 0.02128 -2.78232 D34 3.10742 -0.04005 0.00000 -0.02727 -0.02775 3.07966 D35 -0.97938 -0.00187 0.00000 -0.00364 -0.00319 -0.98257 D36 -1.37581 0.01296 0.00000 0.01057 0.01053 -1.36528 D37 0.82057 0.05114 0.00000 0.03420 0.03510 0.85567 D38 0.04330 0.01666 0.00000 0.01274 0.01270 0.05599 D39 3.12084 0.01926 0.00000 0.01611 0.01597 3.13681 D40 3.05602 0.01504 0.00000 0.01015 0.01022 3.06625 D41 -0.14962 0.01765 0.00000 0.01352 0.01349 -0.13612 D42 -0.00141 -0.00284 0.00000 -0.00245 -0.00245 -0.00386 D43 3.13924 0.00013 0.00000 -0.00002 -0.00003 3.13921 D44 -3.00683 0.00247 0.00000 0.00215 0.00215 -3.00468 D45 0.13381 0.00545 0.00000 0.00458 0.00458 0.13839 D46 -3.10977 -0.00251 0.00000 -0.00102 -0.00109 -3.11087 D47 0.03276 -0.00270 0.00000 -0.00118 -0.00126 0.03151 D48 0.10072 -0.00266 0.00000 -0.00320 -0.00313 0.09759 D49 -3.03993 -0.00286 0.00000 -0.00336 -0.00329 -3.04322 D50 0.14846 0.03078 0.00000 0.01410 0.01474 0.16319 D51 -1.01373 -0.20328 0.00000 -0.14305 -0.14417 -1.15790 Item Value Threshold Converged? Maximum Force 0.240095 0.000450 NO RMS Force 0.053851 0.000300 NO Maximum Displacement 0.585189 0.001800 NO RMS Displacement 0.083646 0.001200 NO Predicted change in Energy=-1.799020D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.607160 0.909135 0.093289 2 1 0 3.413120 0.196336 -0.038998 3 6 0 1.032386 0.428417 -0.230357 4 1 0 1.031658 -0.664111 -0.268518 5 6 0 2.574542 2.980334 -0.129142 6 1 0 3.342968 3.688990 -0.402775 7 6 0 1.055016 3.372602 -0.096386 8 1 0 1.026722 4.405762 0.268070 9 6 0 -0.328570 0.850321 -0.277235 10 6 0 -0.358239 3.010635 -0.123085 11 6 0 -1.267991 -0.104221 -0.273858 12 1 0 -1.043325 -1.159263 -0.241333 13 6 0 -1.266334 4.007975 -0.107032 14 1 0 -2.333648 3.844261 -0.096594 15 1 0 -2.327739 0.099318 -0.304635 16 1 0 -1.002040 5.055489 -0.103970 17 8 0 1.309531 1.111898 -1.541208 18 16 0 1.241401 3.120817 -1.970106 19 8 0 0.079275 3.928238 -1.968610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084046 0.000000 3 C 1.678020 2.399662 0.000000 4 H 2.255707 2.542521 1.093194 0.000000 5 C 2.083364 2.908949 2.983416 3.960038 0.000000 6 H 2.918061 3.512248 3.999981 4.930483 1.080530 7 C 2.917841 3.956339 2.947318 4.040449 1.569683 8 H 3.841189 4.848552 4.008458 5.098192 2.141348 9 C 2.959605 3.805877 1.425623 2.035632 3.603741 10 C 3.640977 4.706432 2.934824 3.931503 2.932944 11 C 4.022248 4.696626 2.361637 2.366831 4.929552 12 H 4.209072 4.662456 2.613317 2.133417 5.498892 13 C 4.964563 6.035769 4.255885 5.209148 3.976036 14 H 5.750008 6.807056 4.797506 5.628521 4.983749 15 H 5.016709 5.747820 3.377019 3.445239 5.688884 16 H 5.500680 6.565762 5.056150 6.072629 4.135074 17 O 2.096791 2.742257 1.504089 2.202535 2.661811 18 S 3.318799 4.122879 3.212387 4.155126 2.277311 19 O 4.444841 5.363303 4.022274 4.988689 3.241685 6 7 8 9 10 6 H 0.000000 7 C 2.329957 0.000000 8 H 2.515709 1.095924 0.000000 9 C 4.642628 2.882520 3.843870 0.000000 10 C 3.773238 1.459118 2.004370 2.166010 0.000000 11 C 5.972102 4.185231 5.089140 1.339280 3.248493 12 H 6.539968 4.996183 5.959370 2.133211 4.227455 13 C 4.629782 2.406757 2.357338 3.298355 1.348918 14 H 5.686987 3.421331 3.426419 3.607858 2.144265 15 H 6.712100 4.711771 5.488703 2.135750 3.519610 16 H 4.564613 2.657752 2.162506 4.262279 2.143892 17 O 3.474521 2.695008 3.768688 2.085527 2.897884 18 S 2.682523 1.899726 2.589711 3.238174 2.445910 19 O 3.627777 2.183123 2.475565 3.535628 2.106983 11 12 13 14 15 11 C 0.000000 12 H 1.079187 0.000000 13 C 4.115579 5.173791 0.000000 14 H 4.093599 5.169248 1.079847 0.000000 15 H 1.079556 1.799375 4.055024 3.750721 0.000000 16 H 5.169352 6.216407 1.080346 1.800086 5.134333 17 O 3.119092 3.519059 4.132699 4.777601 3.972928 18 S 4.424384 5.150506 3.247588 4.100536 4.964071 19 O 4.576902 5.488751 2.298368 3.055110 4.819041 16 17 18 19 16 H 0.000000 17 O 4.791756 0.000000 18 S 3.501207 2.055322 0.000000 19 O 2.432451 3.102898 1.415086 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 1.517460 -1.865187 -0.772173 2 1 0 2.190414 -2.693879 -0.583607 3 6 0 1.903220 -0.348009 -0.167929 4 1 0 2.960888 -0.371561 0.107493 5 6 0 -0.552416 -1.821228 -1.004739 6 1 0 -1.297654 -2.603387 -0.984950 7 6 0 -0.940048 -0.301424 -0.942748 8 1 0 -1.868629 -0.211995 -1.517890 9 6 0 1.470505 1.005569 -0.053970 10 6 0 -0.603908 1.092228 -0.671140 11 6 0 2.395180 1.921478 0.261876 12 1 0 3.433524 1.683055 0.434046 13 6 0 -1.580740 2.013914 -0.797133 14 1 0 -1.427176 3.071987 -0.645580 15 1 0 2.181443 2.973883 0.372337 16 1 0 -2.600076 1.770831 -1.059834 17 8 0 0.951718 -0.764012 0.920128 18 16 0 -1.102843 -0.710050 0.905355 19 8 0 -1.899563 0.458739 0.864877 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3583362 1.0724060 0.7880234 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 344.0017172347 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Exo_extra\init_exo_xtra.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999241 -0.028737 0.011166 0.023806 Ang= -4.46 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) = 0.564968132709 A.U. after 29 cycles NFock= 28 Conv=0.50D-08 -V/T= 1.0169 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 -0.096427070 0.105512632 -0.037424295 2 1 -0.010399510 0.011716011 -0.000552442 3 6 0.107712316 0.051341023 -0.039434068 4 1 0.014535809 -0.009950723 -0.007830584 5 6 -0.073747095 -0.083811818 -0.009896097 6 1 -0.002551086 -0.028719768 0.025273468 7 6 0.096424328 -0.019345714 0.003881147 8 1 0.011852027 0.013274800 0.005061106 9 6 -0.055758673 0.072838660 0.060280004 10 6 -0.009158848 -0.075050992 0.041083055 11 6 -0.006655306 0.035025974 -0.000537830 12 1 -0.000741739 0.000378719 -0.000758069 13 6 -0.011218423 -0.048284026 0.016424384 14 1 0.000911357 -0.000647125 -0.004009577 15 1 0.000587901 0.000446704 -0.002823234 16 1 0.001196412 -0.001346414 0.000338799 17 8 0.038262646 -0.016729534 -0.002242706 18 16 0.031390500 -0.046003129 0.053231261 19 8 -0.036215545 0.039354722 -0.100064321 ------------------------------------------------------------------- Cartesian Forces: Max 0.107712316 RMS 0.043192957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.126661805 RMS 0.034244616 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= -1.51D-01 DEPred=-1.80D-01 R= 8.40D-01 TightC=F SS= 1.41D+00 RLast= 3.48D-01 DXNew= 5.0454D-01 1.0455D+00 Trust test= 8.40D-01 RLast= 3.48D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.553 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.84922. Iteration 1 RMS(Cart)= 0.13921171 RMS(Int)= 0.01644627 Iteration 2 RMS(Cart)= 0.02668203 RMS(Int)= 0.00232982 Iteration 3 RMS(Cart)= 0.00129394 RMS(Int)= 0.00203403 Iteration 4 RMS(Cart)= 0.00000671 RMS(Int)= 0.00203402 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00203402 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04855 -0.01537 -0.01674 0.00000 -0.01674 2.03181 R2 3.17100 -0.10000 -0.11991 0.00000 -0.12018 3.05081 R3 3.93699 -0.12666 -0.17313 0.00000 -0.17386 3.76313 R4 2.06584 0.01021 0.01040 0.00000 0.01040 2.07624 R5 2.69404 0.04558 0.05404 0.00000 0.05436 2.74840 R6 2.84232 -0.02664 -0.02065 0.00000 -0.01984 2.82248 R7 2.04191 -0.02705 -0.02902 0.00000 -0.02902 2.01288 R8 2.96627 -0.08420 -0.09448 0.00000 -0.09476 2.87151 R9 2.07100 0.01389 0.01994 0.00000 0.01994 2.09093 R10 2.75733 0.03473 0.09955 0.00000 0.09910 2.85643 R11 3.58996 0.06484 0.20872 0.00000 0.20844 3.79840 R12 4.09317 -0.10647 -0.14759 0.00000 -0.14770 3.94547 R13 2.53087 -0.02079 -0.01518 0.00000 -0.01518 2.51570 R14 2.54909 -0.03089 0.01851 0.00000 0.01851 2.56759 R15 2.03937 -0.00055 -0.00134 0.00000 -0.00134 2.03803 R16 2.04007 -0.00041 -0.00114 0.00000 -0.00114 2.03892 R17 2.04062 -0.00084 -0.00013 0.00000 -0.00013 2.04049 R18 2.04156 -0.00101 0.00271 0.00000 0.00271 2.04427 R19 3.88400 -0.02207 -0.03329 0.00000 -0.03227 3.85173 R20 2.67413 0.05209 0.03697 0.00000 0.03697 2.71109 A1 2.07810 -0.01598 -0.01923 0.00000 -0.01908 2.05902 A2 2.28142 -0.01327 -0.01427 0.00000 -0.01409 2.26733 A3 1.82298 0.03142 0.03159 0.00000 0.03137 1.85435 A4 1.86885 0.00055 -0.00730 0.00000 -0.00968 1.85917 A5 2.52779 -0.01929 -0.01705 0.00000 -0.01533 2.51246 A6 1.43537 -0.06142 -0.09862 0.00000 -0.09832 1.33706 A7 1.86918 0.01715 0.02122 0.00000 0.02148 1.89066 A8 2.00847 -0.01690 -0.02635 0.00000 -0.03114 1.97734 A9 1.58356 0.06994 0.11994 0.00000 0.12020 1.70376 A10 2.30220 -0.01965 -0.02225 0.00000 -0.02218 2.28002 A11 1.83524 -0.00054 0.00102 0.00000 0.00032 1.83556 A12 2.12919 0.02243 0.02610 0.00000 0.02627 2.15546 A13 1.84162 0.01009 0.00683 0.00000 0.00566 1.84727 A14 2.63673 -0.01584 -0.01892 0.00000 -0.01724 2.61950 A15 1.42156 -0.05167 -0.10699 0.00000 -0.10398 1.31759 A16 1.78743 0.00378 0.00657 0.00000 0.00518 1.79262 A17 2.04371 0.00199 0.00757 0.00000 0.00425 2.04796 A18 1.61491 0.05229 0.11785 0.00000 0.11533 1.73025 A19 1.88168 -0.01210 -0.00484 0.00000 -0.00616 1.87552 A20 2.04723 0.04428 0.04931 0.00000 0.04995 2.09718 A21 2.34769 -0.03198 -0.04538 0.00000 -0.04472 2.30296 A22 1.80848 0.01363 -0.00062 0.00000 -0.00305 1.80544 A23 2.05829 0.04331 0.08241 0.00000 0.08368 2.14196 A24 2.41507 -0.05706 -0.08171 0.00000 -0.08055 2.33452 A25 2.15416 0.00131 0.00167 0.00000 0.00166 2.15582 A26 2.15810 -0.00128 -0.00124 0.00000 -0.00124 2.15686 A27 1.97093 -0.00003 -0.00043 0.00000 -0.00043 1.97050 A28 2.15725 -0.00009 -0.00282 0.00000 -0.00282 2.15443 A29 2.15584 -0.00147 0.00477 0.00000 0.00477 2.16061 A30 1.97010 0.00156 -0.00195 0.00000 -0.00195 1.96814 A31 2.23943 0.00149 0.02416 0.00000 0.02658 2.26601 A32 1.49771 -0.01924 -0.05270 0.00000 -0.05598 1.44173 A33 1.41290 0.12600 0.28944 0.00000 0.28219 1.69509 A34 2.19531 0.03978 0.09443 0.00000 0.08418 2.27949 D1 0.27744 -0.00610 -0.00841 0.00000 -0.00816 0.26928 D2 -3.10995 -0.01335 -0.02734 0.00000 -0.02784 -3.13779 D3 -1.71101 0.02851 0.04800 0.00000 0.04833 -1.66268 D4 3.00102 -0.00427 -0.01451 0.00000 -0.01422 2.98680 D5 -0.38637 -0.01152 -0.03344 0.00000 -0.03390 -0.42027 D6 1.01256 0.03034 0.04190 0.00000 0.04227 1.05484 D7 -0.00876 -0.00321 -0.01188 0.00000 -0.01163 -0.02040 D8 2.93527 0.01325 0.01999 0.00000 0.01976 2.95503 D9 -2.66318 -0.00673 -0.00542 0.00000 -0.00526 -2.66844 D10 0.28085 0.00973 0.02645 0.00000 0.02613 0.30699 D11 0.20703 0.00352 0.00413 0.00000 0.00307 0.21011 D12 -2.82927 0.00460 0.01495 0.00000 0.01414 -2.81513 D13 3.10280 -0.00501 -0.01686 0.00000 -0.01928 3.08352 D14 0.06650 -0.00393 -0.00605 0.00000 -0.00821 0.05828 D15 -1.14574 0.00447 -0.00273 0.00000 0.00003 -1.14571 D16 2.10114 0.00555 0.00808 0.00000 0.01109 2.11224 D17 -1.40937 -0.01894 -0.04192 0.00000 -0.04024 -1.44961 D18 3.03641 0.00774 0.01265 0.00000 0.00888 3.04529 D19 1.12870 -0.04344 -0.06689 0.00000 -0.06898 1.05972 D20 2.67875 -0.00239 -0.01735 0.00000 -0.01849 2.66025 D21 -0.19223 0.00938 0.02345 0.00000 0.02282 -0.16941 D22 -1.58218 -0.01282 -0.03600 0.00000 -0.03685 -1.61902 D23 -0.63595 0.00646 0.00364 0.00000 0.00351 -0.63244 D24 2.77626 0.01823 0.04444 0.00000 0.04482 2.82108 D25 1.38631 -0.00398 -0.01501 0.00000 -0.01484 1.37147 D26 0.00748 -0.01270 -0.04715 0.00000 -0.04661 -0.03913 D27 -3.08843 -0.00860 -0.04531 0.00000 -0.04499 -3.13342 D28 -2.86721 -0.00165 -0.00705 0.00000 -0.00604 -2.87325 D29 0.32007 0.00245 -0.00521 0.00000 -0.00442 0.31565 D30 1.34845 -0.01869 -0.04558 0.00000 -0.04812 1.30033 D31 -1.74746 -0.01459 -0.04373 0.00000 -0.04650 -1.79396 D32 1.27992 -0.00962 -0.00607 0.00000 -0.00963 1.27028 D33 -2.78232 0.00962 0.03935 0.00000 0.04149 -2.74084 D34 3.07966 -0.02369 -0.05132 0.00000 -0.05391 3.02576 D35 -0.98257 -0.00445 -0.00590 0.00000 -0.00279 -0.98536 D36 -1.36528 0.00935 0.01948 0.00000 0.01919 -1.34609 D37 0.85567 0.02859 0.06490 0.00000 0.07031 0.92597 D38 0.05599 0.00146 0.02348 0.00000 0.02320 0.07920 D39 3.13681 0.00131 0.02953 0.00000 0.02888 -3.11750 D40 3.06625 0.00728 0.01891 0.00000 0.01917 3.08541 D41 -0.13612 0.00713 0.02495 0.00000 0.02484 -0.11129 D42 -0.00386 0.00061 -0.00454 0.00000 -0.00462 -0.00848 D43 3.13921 0.00363 -0.00005 0.00000 -0.00013 3.13908 D44 -3.00468 -0.00185 0.00398 0.00000 0.00407 -3.00061 D45 0.13839 0.00117 0.00847 0.00000 0.00856 0.14695 D46 -3.11087 -0.00414 -0.00202 0.00000 -0.00233 -3.11320 D47 0.03151 -0.00105 -0.00232 0.00000 -0.00263 0.02888 D48 0.09759 -0.00265 -0.00578 0.00000 -0.00548 0.09211 D49 -3.04322 0.00044 -0.00608 0.00000 -0.00577 -3.04899 D50 0.16319 0.02473 0.02725 0.00000 0.03049 0.19369 D51 -1.15790 -0.10900 -0.26661 0.00000 -0.27263 -1.43053 Item Value Threshold Converged? Maximum Force 0.126662 0.000450 NO RMS Force 0.034245 0.000300 NO Maximum Displacement 1.043310 0.001800 NO RMS Displacement 0.160158 0.001200 NO Predicted change in Energy=-8.153906D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.551824 0.968253 0.068261 2 1 0 3.350174 0.261684 -0.071114 3 6 0 1.044504 0.477896 -0.238163 4 1 0 1.075863 -0.619454 -0.282615 5 6 0 2.547083 2.948478 -0.142002 6 1 0 3.330379 3.619765 -0.407353 7 6 0 1.083665 3.352020 -0.074475 8 1 0 1.073708 4.388373 0.313026 9 6 0 -0.348250 0.896561 -0.252567 10 6 0 -0.379824 2.974520 -0.052038 11 6 0 -1.320203 -0.013096 -0.244962 12 1 0 -1.140618 -1.076480 -0.235899 13 6 0 -1.375158 3.896442 0.021905 14 1 0 -2.422899 3.638811 0.064219 15 1 0 -2.370133 0.235352 -0.252578 16 1 0 -1.205484 4.964597 0.044304 17 8 0 1.461355 1.132836 -1.514133 18 16 0 1.447406 3.103200 -2.035596 19 8 0 0.382500 3.933176 -2.520706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075187 0.000000 3 C 1.614422 2.321802 0.000000 4 H 2.195994 2.448189 1.098698 0.000000 5 C 1.991363 2.805146 2.893228 3.861917 0.000000 6 H 2.804082 3.374931 3.889112 4.803060 1.065171 7 C 2.803250 3.832395 2.879048 3.976932 1.519539 8 H 3.733893 4.728575 3.949240 5.043127 2.109783 9 C 2.918647 3.756905 1.454391 2.080217 3.550429 10 C 3.554453 4.612236 2.880362 3.884435 2.928405 11 C 4.006713 4.681682 2.415152 2.471886 4.872107 12 H 4.231734 4.688821 2.681576 2.263590 5.459692 13 C 4.898737 5.962288 4.196291 5.147189 4.038499 14 H 5.646217 6.689669 4.701670 5.522178 5.021933 15 H 4.986556 5.723245 3.423271 3.550561 5.617143 16 H 5.485317 6.548643 5.027198 6.040947 4.263942 17 O 1.928777 2.531570 1.493590 2.176181 2.521528 18 S 3.194363 3.943847 3.207073 4.131481 2.195205 19 O 4.494384 5.318594 4.193711 5.120180 3.363523 6 7 8 9 10 6 H 0.000000 7 C 2.286967 0.000000 8 H 2.490435 1.106474 0.000000 9 C 4.579532 2.848048 3.812429 0.000000 10 C 3.782617 1.511558 2.060341 2.087852 0.000000 11 C 5.903555 4.139040 5.041338 1.331249 3.138054 12 H 6.486441 4.958336 5.921923 2.126267 4.125919 13 C 4.733169 2.520217 2.514695 3.182635 1.358712 14 H 5.772603 3.521005 3.584691 3.453181 2.151500 15 H 6.631292 4.655540 5.424715 2.127253 3.391841 16 H 4.752538 2.802626 2.366212 4.167961 2.156711 17 O 3.301973 2.672086 3.753305 2.218569 2.986546 18 S 2.542361 2.010029 2.703211 3.357503 2.699968 19 O 3.640670 2.610254 2.952120 3.859985 2.755809 11 12 13 14 15 11 C 0.000000 12 H 1.078480 0.000000 13 C 3.919021 4.985120 0.000000 14 H 3.827265 4.895741 1.079780 0.000000 15 H 1.078952 1.798024 3.803800 3.418578 0.000000 16 H 4.987410 6.047919 1.081779 1.800057 4.879580 17 O 3.265122 3.644890 4.247674 4.884520 4.132469 18 S 4.536224 5.235121 3.581817 4.435692 5.096794 19 O 4.863257 5.712870 3.091211 3.826062 5.137635 16 17 18 19 16 H 0.000000 17 O 4.921701 0.000000 18 S 3.850793 2.038247 0.000000 19 O 3.188228 3.165283 1.434649 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 0.981935 -2.035196 -0.847248 2 1 0 1.367104 -3.026144 -0.686952 3 6 0 1.714866 -0.807444 -0.097719 4 1 0 2.685147 -1.188026 0.249912 5 6 0 -0.880073 -1.432123 -1.214337 6 1 0 -1.780616 -1.989938 -1.325929 7 6 0 -0.842110 0.080847 -1.078397 8 1 0 -1.647475 0.463277 -1.733697 9 6 0 1.693233 0.633922 0.095282 10 6 0 -0.112244 1.342399 -0.677659 11 6 0 2.772019 1.263284 0.556095 12 1 0 3.690985 0.760285 0.812240 13 6 0 -0.663118 2.578782 -0.795950 14 1 0 -0.143204 3.489085 -0.537176 15 1 0 2.817599 2.329090 0.717707 16 1 0 -1.666661 2.758257 -1.157799 17 8 0 0.584849 -1.146835 0.818080 18 16 0 -1.370400 -0.575586 0.746492 19 8 0 -2.007790 0.630165 1.191595 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2557570 1.0467726 0.7738291 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 339.9632922955 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Exo_extra\init_exo_xtra.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.988643 -0.058744 0.034152 0.134042 Ang= -17.29 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) = 0.424602885915 A.U. after 27 cycles NFock= 26 Conv=0.62D-08 -V/T= 1.0127 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 -0.092381591 0.111239883 -0.064254534 2 1 -0.003338524 0.010791690 0.001910818 3 6 0.064867841 0.038528818 -0.033158223 4 1 0.007446187 -0.007931639 -0.005829683 5 6 -0.067965125 -0.088425640 -0.013184138 6 1 0.005385049 -0.020804370 0.024326878 7 6 0.016071102 -0.000312220 -0.034524491 8 1 0.004816730 0.006162078 -0.001665522 9 6 -0.024482621 0.082589810 0.053790754 10 6 0.025570087 -0.056828120 0.005001643 11 6 -0.001032203 0.028012506 -0.000162028 12 1 -0.000275001 -0.000901525 -0.001104004 13 6 0.025723851 -0.054058565 -0.000030993 14 1 0.001814127 -0.000928821 -0.003411564 15 1 -0.000720426 0.000923276 -0.001948090 16 1 0.002392299 -0.003442512 0.000489155 17 8 0.046920471 -0.037361592 0.024102556 18 16 -0.016657816 -0.013106453 0.076306156 19 8 0.005845564 0.005853396 -0.026654690 ------------------------------------------------------------------- Cartesian Forces: Max 0.111239883 RMS 0.036791211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.116907742 RMS 0.025582840 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. Linear search step of 1.095 exceeds DXMaxT= 0.505 scaled by 0.922 Quartic linear search produced a step of 1.84361. Iteration 1 RMS(Cart)= 0.22190226 RMS(Int)= 0.05359764 Iteration 2 RMS(Cart)= 0.07758646 RMS(Int)= 0.01836375 Iteration 3 RMS(Cart)= 0.02291969 RMS(Int)= 0.00901143 Iteration 4 RMS(Cart)= 0.00112022 RMS(Int)= 0.00894494 Iteration 5 RMS(Cart)= 0.00001709 RMS(Int)= 0.00894492 Iteration 6 RMS(Cart)= 0.00000062 RMS(Int)= 0.00894492 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03181 -0.00982 -0.03086 0.00000 -0.03086 2.00095 R2 3.05081 -0.08913 -0.22157 0.00000 -0.22419 2.82663 R3 3.76313 -0.11691 -0.32052 0.00000 -0.32584 3.43729 R4 2.07624 0.00837 0.01917 0.00000 0.01917 2.09541 R5 2.74840 0.01459 0.10023 0.00000 0.10164 2.85004 R6 2.82248 -0.04205 -0.03658 0.00000 -0.03457 2.78791 R7 2.01288 -0.01521 -0.05351 0.00000 -0.05351 1.95937 R8 2.87151 -0.06535 -0.17470 0.00000 -0.17654 2.69497 R9 2.09093 0.00514 0.03676 0.00000 0.03676 2.12769 R10 2.85643 -0.03755 0.18270 0.00000 0.18087 3.03730 R11 3.79840 -0.03617 0.38428 0.00000 0.38600 4.18440 R12 3.94547 -0.10387 -0.27230 0.00000 -0.27269 3.67278 R13 2.51570 -0.01769 -0.02798 0.00000 -0.02798 2.48772 R14 2.56759 -0.06173 0.03412 0.00000 0.03412 2.60171 R15 2.03803 0.00083 -0.00247 0.00000 -0.00247 2.03557 R16 2.03892 0.00093 -0.00211 0.00000 -0.00211 2.03682 R17 2.04049 -0.00167 -0.00023 0.00000 -0.00023 2.04026 R18 2.04427 -0.00301 0.00499 0.00000 0.00499 2.04926 R19 3.85173 -0.01127 -0.05949 0.00000 -0.05400 3.79773 R20 2.71109 0.00806 0.06816 0.00000 0.06816 2.77925 A1 2.05902 -0.01214 -0.03518 0.00000 -0.03352 2.02550 A2 2.26733 -0.01429 -0.02598 0.00000 -0.02510 2.24223 A3 1.85435 0.03290 0.05784 0.00000 0.05593 1.91028 A4 1.85917 0.01135 -0.01785 0.00000 -0.02685 1.83232 A5 2.51246 -0.02901 -0.02826 0.00000 -0.01925 2.49321 A6 1.33706 -0.04607 -0.18126 0.00000 -0.17618 1.16088 A7 1.89066 0.01667 0.03960 0.00000 0.03826 1.92892 A8 1.97734 -0.01624 -0.05741 0.00000 -0.07165 1.90569 A9 1.70376 0.04813 0.22161 0.00000 0.21760 1.92136 A10 2.28002 -0.02061 -0.04089 0.00000 -0.03958 2.24044 A11 1.83556 0.00100 0.00060 0.00000 -0.00344 1.83212 A12 2.15546 0.02101 0.04844 0.00000 0.04953 2.20498 A13 1.84727 0.01378 0.01043 0.00000 0.00430 1.85158 A14 2.61950 -0.01991 -0.03178 0.00000 -0.02320 2.59630 A15 1.31759 -0.03412 -0.19169 0.00000 -0.18137 1.13621 A16 1.79262 0.00524 0.00956 0.00000 0.00397 1.79658 A17 2.04796 0.00071 0.00784 0.00000 -0.00573 2.04223 A18 1.73025 0.02924 0.21263 0.00000 0.20533 1.93558 A19 1.87552 -0.00732 -0.01136 0.00000 -0.01706 1.85846 A20 2.09718 0.03232 0.09209 0.00000 0.09499 2.19217 A21 2.30296 -0.02433 -0.08245 0.00000 -0.07974 2.22322 A22 1.80544 0.02375 -0.00562 0.00000 -0.01530 1.79013 A23 2.14196 0.01578 0.15426 0.00000 0.15923 2.30119 A24 2.33452 -0.03950 -0.14849 0.00000 -0.14372 2.19080 A25 2.15582 0.00108 0.00307 0.00000 0.00305 2.15887 A26 2.15686 -0.00132 -0.00229 0.00000 -0.00230 2.15455 A27 1.97050 0.00022 -0.00080 0.00000 -0.00081 1.96969 A28 2.15443 -0.00004 -0.00520 0.00000 -0.00520 2.14923 A29 2.16061 -0.00292 0.00880 0.00000 0.00880 2.16941 A30 1.96814 0.00295 -0.00360 0.00000 -0.00360 1.96454 A31 2.26601 -0.02126 0.04900 0.00000 0.06200 2.32801 A32 1.44173 0.00534 -0.10320 0.00000 -0.11898 1.32275 A33 1.69509 0.02971 0.52024 0.00000 0.48654 2.18163 A34 2.27949 0.00996 0.15520 0.00000 0.09394 2.37343 D1 0.26928 -0.00531 -0.01505 0.00000 -0.01445 0.25483 D2 -3.13779 -0.00597 -0.05132 0.00000 -0.05303 3.09237 D3 -1.66268 0.02387 0.08911 0.00000 0.08922 -1.57346 D4 2.98680 0.00411 -0.02622 0.00000 -0.02499 2.96181 D5 -0.42027 0.00345 -0.06250 0.00000 -0.06357 -0.48384 D6 1.05484 0.03329 0.07794 0.00000 0.07868 1.13351 D7 -0.02040 0.00258 -0.02145 0.00000 -0.02154 -0.04194 D8 2.95503 0.01483 0.03642 0.00000 0.03511 2.99014 D9 -2.66844 -0.01159 -0.00969 0.00000 -0.01084 -2.67928 D10 0.30699 0.00066 0.04818 0.00000 0.04582 0.35280 D11 0.21011 0.00009 0.00566 0.00000 0.00156 0.21167 D12 -2.81513 -0.00281 0.02607 0.00000 0.02297 -2.79216 D13 3.08352 -0.00117 -0.03555 0.00000 -0.04419 3.03933 D14 0.05828 -0.00407 -0.01514 0.00000 -0.02278 0.03550 D15 -1.14571 0.00772 0.00005 0.00000 0.00843 -1.13728 D16 2.11224 0.00482 0.02045 0.00000 0.02984 2.14208 D17 -1.44961 0.00109 -0.07418 0.00000 -0.06934 -1.51895 D18 3.04529 0.00409 0.01636 0.00000 0.00034 3.04562 D19 1.05972 -0.03493 -0.12717 0.00000 -0.13459 0.92513 D20 2.66025 0.00445 -0.03409 0.00000 -0.03887 2.62139 D21 -0.16941 0.00533 0.04207 0.00000 0.04000 -0.12941 D22 -1.61902 -0.00351 -0.06793 0.00000 -0.07433 -1.69336 D23 -0.63244 0.01076 0.00648 0.00000 0.00565 -0.62679 D24 2.82108 0.01164 0.08264 0.00000 0.08451 2.90560 D25 1.37147 0.00280 -0.02736 0.00000 -0.02981 1.34166 D26 -0.03913 0.00212 -0.08593 0.00000 -0.08375 -0.12287 D27 -3.13342 0.00283 -0.08294 0.00000 -0.08220 3.06757 D28 -2.87325 0.00212 -0.01113 0.00000 -0.00625 -2.87949 D29 0.31565 0.00283 -0.00814 0.00000 -0.00470 0.31095 D30 1.30033 -0.01083 -0.08871 0.00000 -0.09421 1.20613 D31 -1.79396 -0.01011 -0.08572 0.00000 -0.09266 -1.88662 D32 1.27028 -0.01141 -0.01776 0.00000 -0.02803 1.24225 D33 -2.74084 -0.00298 0.07648 0.00000 0.08660 -2.65424 D34 3.02576 -0.01215 -0.09938 0.00000 -0.10623 2.91953 D35 -0.98536 -0.00371 -0.00514 0.00000 0.00840 -0.97696 D36 -1.34609 0.01199 0.03538 0.00000 0.03534 -1.31075 D37 0.92597 0.02043 0.12962 0.00000 0.14998 1.07595 D38 0.07920 -0.00905 0.04278 0.00000 0.04073 0.11993 D39 -3.11750 -0.00723 0.05323 0.00000 0.05113 -3.06637 D40 3.08541 -0.00013 0.03533 0.00000 0.03512 3.12053 D41 -0.11129 0.00168 0.04579 0.00000 0.04552 -0.06577 D42 -0.00848 0.00240 -0.00852 0.00000 -0.00903 -0.01751 D43 3.13908 0.00498 -0.00024 0.00000 -0.00075 3.13834 D44 -3.00061 -0.00429 0.00750 0.00000 0.00801 -2.99260 D45 0.14695 -0.00170 0.01578 0.00000 0.01629 0.16324 D46 -3.11320 -0.00190 -0.00430 0.00000 -0.00463 -3.11783 D47 0.02888 0.00031 -0.00484 0.00000 -0.00518 0.02370 D48 0.09211 -0.00371 -0.01009 0.00000 -0.00976 0.08235 D49 -3.04899 -0.00150 -0.01064 0.00000 -0.01031 -3.05930 D50 0.19369 0.01334 0.05622 0.00000 0.06283 0.25651 D51 -1.43053 -0.02959 -0.50262 0.00000 -0.51405 -1.94459 Item Value Threshold Converged? Maximum Force 0.116908 0.000450 NO RMS Force 0.025583 0.000300 NO Maximum Displacement 1.669669 0.001800 NO RMS Displacement 0.303177 0.001200 NO Predicted change in Energy=-8.528012D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.433100 1.104025 -0.012385 2 1 0 3.219082 0.412042 -0.169111 3 6 0 1.050081 0.597436 -0.273162 4 1 0 1.153736 -0.505329 -0.325096 5 6 0 2.462251 2.912424 -0.205705 6 1 0 3.262408 3.519278 -0.463666 7 6 0 1.102062 3.319341 -0.071088 8 1 0 1.128627 4.358399 0.361759 9 6 0 -0.405018 0.989375 -0.212656 10 6 0 -0.446991 2.912628 0.064333 11 6 0 -1.422789 0.154998 -0.181404 12 1 0 -1.318119 -0.916646 -0.211878 13 6 0 -1.581119 3.667903 0.261321 14 1 0 -2.567501 3.238692 0.353442 15 1 0 -2.451300 0.474016 -0.135284 16 1 0 -1.588855 4.749349 0.341209 17 8 0 1.688458 1.200813 -1.458454 18 16 0 1.801730 3.081245 -2.158395 19 8 0 1.266051 3.812945 -3.316266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.058855 0.000000 3 C 1.495787 2.179396 0.000000 4 H 2.079563 2.265294 1.108843 0.000000 5 C 1.818936 2.612670 2.712552 3.661625 0.000000 6 H 2.593232 3.121467 3.669855 4.545675 1.036854 7 C 2.585097 3.597745 2.729890 3.833444 1.426119 8 H 3.525987 4.497284 3.814988 4.912052 2.047294 9 C 2.847483 3.670056 1.508174 2.162521 3.452447 10 C 3.401742 4.443819 2.777632 3.794261 2.921747 11 C 3.974557 4.649000 2.513814 2.663674 4.764192 12 H 4.265507 4.727942 2.811507 2.508399 5.380800 13 C 4.770988 5.816170 4.078805 5.023861 4.139770 14 H 5.449462 6.461235 4.522804 5.322190 5.071242 15 H 4.926396 5.670822 3.506268 3.740512 5.485779 16 H 5.439626 6.495300 4.957803 5.964680 4.481614 17 O 1.629409 2.151134 1.475298 2.116919 2.257819 18 S 2.985529 3.618119 3.207550 4.079754 2.068281 19 O 4.428982 5.028425 4.432450 5.254255 3.452162 6 7 8 9 10 6 H 0.000000 7 C 2.204810 0.000000 8 H 2.436898 1.125924 0.000000 9 C 4.462446 2.778501 3.745976 0.000000 10 C 3.795582 1.607271 2.159001 1.943550 0.000000 11 C 5.774870 4.049705 4.947053 1.316443 2.935489 12 H 6.381382 4.880644 5.843092 2.113450 3.936813 13 C 4.899739 2.726069 2.798141 2.963508 1.376768 14 H 5.893575 3.694918 3.862017 3.171155 2.164824 15 H 6.482894 4.552623 5.305786 2.111600 3.162900 16 H 5.069088 3.075053 2.745537 3.980658 2.180380 17 O 2.973584 2.599386 3.687403 2.445273 3.131986 18 S 2.279816 2.214289 2.904370 3.609924 3.166337 19 O 3.494139 3.286597 3.720789 4.516349 3.895321 11 12 13 14 15 11 C 0.000000 12 H 1.077175 0.000000 13 C 3.544231 4.616403 0.000000 14 H 3.332505 4.375771 1.079657 0.000000 15 H 1.077838 1.795525 3.333980 2.809944 0.000000 16 H 4.626961 5.699360 1.084420 1.799995 4.387406 17 O 3.521995 3.882923 4.442330 5.054612 4.406428 18 S 4.782148 5.431898 4.200340 5.042250 5.383203 19 O 5.517046 6.219662 4.574553 5.337849 5.923326 16 17 18 19 16 H 0.000000 17 O 5.154772 0.000000 18 S 4.530635 2.009670 0.000000 19 O 4.733335 3.233130 1.470715 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 -0.154249 -1.917536 -0.980534 2 1 0 -0.467016 -2.927528 -0.923382 3 6 0 0.935968 -1.513179 -0.039630 4 1 0 1.358182 -2.466897 0.336788 5 6 0 -1.132596 -0.454179 -1.438738 6 1 0 -2.123752 -0.411238 -1.740124 7 6 0 -0.287151 0.658340 -1.153535 8 1 0 -0.574733 1.464389 -1.885168 9 6 0 1.817750 -0.353824 0.351452 10 6 0 1.079032 1.219015 -0.519101 11 6 0 2.954431 -0.443366 1.009449 12 1 0 3.372272 -1.373524 1.356611 13 6 0 1.630575 2.480236 -0.494390 14 1 0 2.584282 2.698569 -0.037846 15 1 0 3.559530 0.410050 1.268814 16 1 0 1.164627 3.359495 -0.925392 17 8 0 -0.418317 -1.329674 0.516016 18 16 0 -1.752965 0.170514 0.432810 19 8 0 -2.317748 1.137852 1.385847 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3060269 0.8890910 0.7152858 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 336.7969905648 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Exo_extra\init_exo_xtra.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.949253 -0.085969 0.086348 0.289953 Ang= -36.66 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) = 0.315951668399 A.U. after 27 cycles NFock= 26 Conv=0.61D-08 -V/T= 1.0094 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 -0.029123300 0.121211098 -0.071367336 2 1 0.016199871 0.005044931 0.014482345 3 6 -0.027564413 -0.002001589 -0.014233835 4 1 -0.006674012 -0.007717640 -0.003404622 5 6 -0.048045430 -0.100170510 0.026639804 6 1 0.026005666 -0.001064807 0.025840791 7 6 -0.044946339 0.032941569 -0.004190643 8 1 -0.005983458 -0.000275968 -0.012757029 9 6 0.029834311 0.101138081 0.041530717 10 6 0.035556103 -0.060013627 -0.017849015 11 6 0.000238188 0.011323360 -0.000676044 12 1 -0.000092695 -0.002895936 -0.001929376 13 6 0.066340411 -0.045385926 -0.010402594 14 1 0.003360212 -0.001810075 -0.002571362 15 1 -0.002409093 0.001470334 -0.000120125 16 1 0.004156085 -0.004985136 0.000393646 17 8 0.022329974 -0.055032465 0.011258796 18 16 -0.062340486 0.016757602 0.003123165 19 8 0.023158406 -0.008533297 0.016232716 ------------------------------------------------------------------- Cartesian Forces: Max 0.121211098 RMS 0.035895893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.101417933 RMS 0.022700065 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00241 0.00373 0.00532 0.01294 0.01535 Eigenvalues --- 0.01826 0.02091 0.02446 0.02565 0.02832 Eigenvalues --- 0.02835 0.02835 0.02835 0.03074 0.04004 Eigenvalues --- 0.05380 0.06966 0.08043 0.09360 0.10851 Eigenvalues --- 0.11828 0.12354 0.12827 0.13939 0.14950 Eigenvalues --- 0.15776 0.15999 0.16000 0.16000 0.16001 Eigenvalues --- 0.17084 0.18839 0.21454 0.23138 0.24378 Eigenvalues --- 0.24756 0.28536 0.31815 0.34767 0.34794 Eigenvalues --- 0.34947 0.35980 0.36008 0.36028 0.36046 Eigenvalues --- 0.36276 0.38756 0.46473 0.56385 0.57528 Eigenvalues --- 1.17608 RFO step: Lambda=-1.75617871D-01 EMin= 2.41347372D-03 Quartic linear search produced a step of 0.34668. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.738 Iteration 1 RMS(Cart)= 0.10812965 RMS(Int)= 0.02721709 Iteration 2 RMS(Cart)= 0.03911628 RMS(Int)= 0.00418850 Iteration 3 RMS(Cart)= 0.00018458 RMS(Int)= 0.00418584 Iteration 4 RMS(Cart)= 0.00000075 RMS(Int)= 0.00418584 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.00095 0.00658 -0.01070 0.01310 0.00240 2.00335 R2 2.82663 -0.00304 -0.07772 0.02208 -0.05706 2.76957 R3 3.43729 -0.09393 -0.11296 -0.26718 -0.38170 3.05559 R4 2.09541 0.00721 0.00665 0.00937 0.01601 2.11142 R5 2.85004 -0.03369 0.03523 -0.04882 -0.01330 2.83674 R6 2.78791 -0.02213 -0.01198 -0.03646 -0.04798 2.73993 R7 1.95937 0.01302 -0.01855 0.02496 0.00641 1.96578 R8 2.69497 -0.01733 -0.06120 -0.01787 -0.07895 2.61603 R9 2.12769 -0.00530 0.01274 -0.01052 0.00222 2.12991 R10 3.03730 -0.09207 0.06270 -0.13316 -0.07105 2.96625 R11 4.18440 -0.02404 0.13382 -0.04506 0.08961 4.27401 R12 3.67278 -0.10142 -0.09454 -0.31173 -0.40683 3.26594 R13 2.48772 -0.00459 -0.00970 -0.00191 -0.01161 2.47611 R14 2.60171 -0.09127 0.01183 -0.09635 -0.08452 2.51719 R15 2.03557 0.00293 -0.00085 0.00448 0.00362 2.03919 R16 2.03682 0.00273 -0.00073 0.00415 0.00342 2.04024 R17 2.04026 -0.00257 -0.00008 -0.00370 -0.00378 2.03648 R18 2.04926 -0.00497 0.00173 -0.00737 -0.00564 2.04362 R19 3.79773 0.01401 -0.01872 0.03056 0.01347 3.81120 R20 2.77925 -0.02546 0.02363 -0.01918 0.00445 2.78370 A1 2.02550 0.00358 -0.01162 0.02514 0.01363 2.03913 A2 2.24223 -0.01443 -0.00870 -0.03260 -0.04339 2.19884 A3 1.91028 0.02168 0.01939 0.05017 0.06746 1.97775 A4 1.83232 0.02270 -0.00931 0.06078 0.04794 1.88026 A5 2.49321 -0.03768 -0.00667 -0.08545 -0.08788 2.40533 A6 1.16088 -0.00134 -0.06108 -0.00370 -0.05769 1.10319 A7 1.92892 0.01342 0.01326 0.02104 0.03294 1.96187 A8 1.90569 -0.00950 -0.02484 -0.02077 -0.04860 1.85709 A9 1.92136 0.00454 0.07544 0.01332 0.08684 2.00820 A10 2.24044 -0.02158 -0.01372 -0.04726 -0.06118 2.17926 A11 1.83212 0.00803 -0.00119 0.02309 0.02107 1.85319 A12 2.20498 0.01427 0.01717 0.02671 0.04362 2.24860 A13 1.85158 0.00931 0.00149 0.02522 0.02429 1.87587 A14 2.59630 -0.02567 -0.00804 -0.06243 -0.06801 2.52829 A15 1.13621 0.01914 -0.06288 0.06092 0.00119 1.13740 A16 1.79658 0.01417 0.00137 0.03101 0.03060 1.82718 A17 2.04223 0.00327 -0.00199 0.00523 -0.00094 2.04130 A18 1.93558 -0.02195 0.07119 -0.06171 0.00898 1.94456 A19 1.85846 0.00396 -0.00591 0.02502 0.01689 1.87535 A20 2.19217 0.01104 0.03293 0.00483 0.03867 2.23084 A21 2.22322 -0.01435 -0.02765 -0.02793 -0.05436 2.16886 A22 1.79013 0.03413 -0.00531 0.07002 0.06144 1.85158 A23 2.30119 -0.01428 0.05520 -0.03961 0.01714 2.31833 A24 2.19080 -0.01968 -0.04983 -0.02977 -0.07799 2.11281 A25 2.15887 0.00085 0.00106 0.00174 0.00279 2.16166 A26 2.15455 -0.00114 -0.00080 -0.00242 -0.00324 2.15131 A27 1.96969 0.00027 -0.00028 0.00062 0.00032 1.97001 A28 2.14923 -0.00170 -0.00180 -0.00408 -0.00588 2.14335 A29 2.16941 -0.00325 0.00305 -0.00743 -0.00438 2.16503 A30 1.96454 0.00494 -0.00125 0.01151 0.01026 1.97480 A31 2.32801 -0.02950 0.02149 -0.08227 -0.05479 2.27322 A32 1.32275 0.01058 -0.04125 0.02401 -0.02595 1.29680 A33 2.18163 0.00960 0.16867 0.01506 0.17340 2.35503 A34 2.37343 -0.00148 0.03257 0.00723 0.00827 2.38170 D1 0.25483 -0.00470 -0.00501 -0.02281 -0.03030 0.22453 D2 3.09237 -0.00545 -0.01838 -0.02601 -0.04779 3.04458 D3 -1.57346 0.01459 0.03093 0.02371 0.05568 -1.51779 D4 2.96181 0.01206 -0.00866 0.04962 0.04194 3.00375 D5 -0.48384 0.01131 -0.02204 0.04643 0.02445 -0.45938 D6 1.13351 0.03135 0.02728 0.09614 0.12792 1.26143 D7 -0.04194 0.01148 -0.00747 0.03566 0.02743 -0.01451 D8 2.99014 0.01991 0.01217 0.06306 0.07193 3.06207 D9 -2.67928 -0.01573 -0.00376 -0.07152 -0.07520 -2.75448 D10 0.35280 -0.00730 0.01588 -0.04413 -0.03070 0.32210 D11 0.21167 0.00015 0.00054 -0.00260 -0.00377 0.20789 D12 -2.79216 -0.00322 0.00796 -0.01448 -0.00806 -2.80022 D13 3.03933 -0.00028 -0.01532 -0.00318 -0.02149 3.01784 D14 0.03550 -0.00365 -0.00790 -0.01506 -0.02578 0.00972 D15 -1.13728 -0.00049 0.00292 -0.00680 0.00134 -1.13594 D16 2.14208 -0.00387 0.01035 -0.01868 -0.00295 2.13913 D17 -1.51895 0.01800 -0.02404 0.04464 0.02486 -1.49409 D18 3.04562 -0.01090 0.00012 -0.03088 -0.03583 3.00979 D19 0.92513 -0.02428 -0.04666 -0.05202 -0.10033 0.82480 D20 2.62139 0.00761 -0.01347 0.03133 0.01592 2.63731 D21 -0.12941 0.01016 0.01387 0.04242 0.05430 -0.07511 D22 -1.69336 0.00993 -0.02577 0.03467 0.00589 -1.68747 D23 -0.62679 0.01286 0.00196 0.05189 0.05401 -0.57278 D24 2.90560 0.01541 0.02930 0.06297 0.09239 2.99799 D25 1.34166 0.01518 -0.01034 0.05522 0.04398 1.38563 D26 -0.12287 0.00055 -0.02903 -0.00083 -0.02833 -0.15121 D27 3.06757 -0.00318 -0.02850 -0.01554 -0.04319 3.02437 D28 -2.87949 0.00328 -0.00217 0.01001 0.00949 -2.87000 D29 0.31095 -0.00045 -0.00163 -0.00470 -0.00537 0.30558 D30 1.20613 0.00259 -0.03266 0.01848 -0.01504 1.19109 D31 -1.88662 -0.00114 -0.03212 0.00377 -0.02990 -1.91652 D32 1.24225 -0.01538 -0.00972 -0.03829 -0.05315 1.18910 D33 -2.65424 -0.00571 0.03002 -0.00535 0.03082 -2.62341 D34 2.91953 0.00327 -0.03683 0.01792 -0.02325 2.89628 D35 -0.97696 0.01294 0.00291 0.05086 0.06072 -0.91623 D36 -1.31075 0.00727 0.01225 0.01472 0.02410 -1.28665 D37 1.07595 0.01694 0.05199 0.04765 0.10807 1.18402 D38 0.11993 -0.01202 0.01412 -0.04039 -0.02445 0.09548 D39 -3.06637 -0.00855 0.01773 -0.02757 -0.00883 -3.07520 D40 3.12053 -0.00589 0.01217 -0.02470 -0.01101 3.10952 D41 -0.06577 -0.00241 0.01578 -0.01188 0.00460 -0.06116 D42 -0.01751 0.00149 -0.00313 0.00360 -0.00006 -0.01756 D43 3.13834 0.00327 -0.00026 0.00973 0.00894 -3.13591 D44 -2.99260 -0.00464 0.00278 -0.01563 -0.01232 -3.00493 D45 0.16324 -0.00286 0.00565 -0.00951 -0.00333 0.15991 D46 -3.11783 0.00117 -0.00161 0.00418 0.00202 -3.11581 D47 0.02370 0.00180 -0.00179 0.00578 0.00343 0.02714 D48 0.08235 -0.00458 -0.00338 -0.01562 -0.01845 0.06391 D49 -3.05930 -0.00394 -0.00357 -0.01402 -0.01704 -3.07634 D50 0.25651 0.01412 0.02178 0.02975 0.05091 0.30742 D51 -1.94459 -0.01129 -0.17821 -0.02244 -0.19647 -2.14106 Item Value Threshold Converged? Maximum Force 0.101418 0.000450 NO RMS Force 0.022700 0.000300 NO Maximum Displacement 0.534729 0.001800 NO RMS Displacement 0.137045 0.001200 NO Predicted change in Energy=-1.157778D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.364398 1.245327 -0.077804 2 1 0 3.195269 0.597566 -0.195824 3 6 0 1.037746 0.669761 -0.315879 4 1 0 1.151165 -0.441015 -0.357248 5 6 0 2.392769 2.857821 -0.194362 6 1 0 3.243084 3.425175 -0.387188 7 6 0 1.078759 3.276467 -0.073879 8 1 0 1.092570 4.309790 0.376018 9 6 0 -0.396998 1.094321 -0.194748 10 6 0 -0.411869 2.803491 0.061007 11 6 0 -1.458349 0.328936 -0.126903 12 1 0 -1.425765 -0.748920 -0.166980 13 6 0 -1.552438 3.455492 0.280854 14 1 0 -2.503237 2.955725 0.367798 15 1 0 -2.463057 0.715664 -0.045420 16 1 0 -1.625018 4.529068 0.388905 17 8 0 1.738606 1.196200 -1.470820 18 16 0 1.819979 3.074374 -2.201104 19 8 0 1.508278 3.737691 -3.478908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.060128 0.000000 3 C 1.465593 2.162066 0.000000 4 H 2.096133 2.298493 1.117317 0.000000 5 C 1.616950 2.398492 2.576522 3.528517 0.000000 6 H 2.370558 2.834481 3.530001 4.395958 1.040244 7 C 2.403832 3.416284 2.618237 3.728969 1.384342 8 H 3.348796 4.304527 3.705610 4.807417 2.030779 9 C 2.767993 3.626451 1.501137 2.186428 3.300414 10 C 3.186659 4.235978 2.606958 3.625580 2.816763 11 C 3.931358 4.661874 2.526334 2.730466 4.607702 12 H 4.283726 4.813295 2.846702 2.602225 5.252669 13 C 4.511658 5.561985 3.850381 4.785332 4.018419 14 H 5.178599 6.192863 4.269848 5.041645 4.929146 15 H 4.856533 5.661557 3.511535 3.807590 5.309432 16 H 5.188083 6.247702 4.741443 5.741572 4.390430 17 O 1.527914 2.026288 1.449908 2.065334 2.195054 18 S 2.854856 3.470900 3.154066 4.025553 2.098094 19 O 4.302595 4.846129 4.431518 5.228181 3.513508 6 7 8 9 10 6 H 0.000000 7 C 2.191935 0.000000 8 H 2.447394 1.127101 0.000000 9 C 4.326674 2.637087 3.589405 0.000000 10 C 3.734441 1.569672 2.152093 1.728264 0.000000 11 C 5.635416 3.889430 4.754716 1.310299 2.693299 12 H 6.266555 4.741840 5.676919 2.111083 3.701296 13 C 4.841924 2.661030 2.781178 2.671398 1.332041 14 H 5.814687 3.623347 3.842315 2.866623 2.119225 15 H 6.326002 4.370696 5.073248 2.105774 2.928776 16 H 5.051664 3.015557 2.726451 3.694072 2.134681 17 O 2.899318 2.591207 3.677312 2.489889 3.091023 18 S 2.332076 2.261711 2.949056 3.586233 3.189306 19 O 3.558926 3.462865 3.919255 4.626358 4.134089 11 12 13 14 15 11 C 0.000000 12 H 1.079093 0.000000 13 C 3.154437 4.230092 0.000000 14 H 2.869938 3.895039 1.077657 0.000000 15 H 1.079647 1.798821 2.905571 2.278210 0.000000 16 H 4.234967 5.310919 1.081438 1.801977 3.928486 17 O 3.574742 3.936589 4.359327 4.946684 4.462808 18 S 4.752597 5.412032 4.204588 5.030262 5.343678 19 O 5.626404 6.301361 4.856276 5.612563 6.057474 16 17 18 19 16 H 0.000000 17 O 5.087293 0.000000 18 S 4.548877 2.016798 0.000000 19 O 5.040218 3.247252 1.473068 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 -0.254997 -1.757018 -0.922381 2 1 0 -0.666839 -2.733879 -0.923458 3 6 0 0.812939 -1.490361 0.045281 4 1 0 1.153145 -2.472272 0.455778 5 6 0 -0.987460 -0.416588 -1.452731 6 1 0 -1.942642 -0.383752 -1.863410 7 6 0 -0.129556 0.631202 -1.165435 8 1 0 -0.305628 1.434094 -1.936616 9 6 0 1.756971 -0.372244 0.379990 10 6 0 1.223173 1.030657 -0.476646 11 6 0 2.876599 -0.441623 1.057118 12 1 0 3.263321 -1.352427 1.487610 13 6 0 1.915729 2.167648 -0.432482 14 1 0 2.858584 2.257387 0.081635 15 1 0 3.499933 0.416201 1.260171 16 1 0 1.597518 3.089003 -0.900835 17 8 0 -0.548793 -1.303336 0.506737 18 16 0 -1.766017 0.297991 0.359788 19 8 0 -2.511396 1.161804 1.291543 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4560472 0.8663156 0.7302336 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4733031176 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Exo_extra\init_exo_xtra.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999270 0.007901 0.024503 0.028215 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) = 0.202183991415 A.U. after 25 cycles NFock= 24 Conv=0.40D-08 -V/T= 1.0060 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 0.017112335 0.094316124 -0.043086712 2 1 0.021391458 -0.001357596 0.021332418 3 6 -0.053089307 -0.039437797 -0.000961912 4 1 -0.008963611 -0.004836490 0.001459228 5 6 -0.019930934 -0.084748520 0.037687290 6 1 0.021610898 0.006127368 0.020961184 7 6 -0.053998962 0.054999656 0.015400458 8 1 -0.007140364 0.002318953 -0.015551055 9 6 0.038126477 0.103651465 0.033041623 10 6 0.060429511 -0.086340299 -0.026356278 11 6 -0.008314353 -0.006482898 -0.001868840 12 1 -0.000639991 -0.002468514 -0.001946425 13 6 0.023563236 -0.004500321 -0.002341669 14 1 -0.001172740 -0.000630792 -0.001640935 15 1 -0.002273253 0.000859677 0.000823976 16 1 0.001133232 -0.000497268 0.001037454 17 8 0.005637638 -0.044579099 -0.037885419 18 16 -0.049147005 0.024432620 -0.016641124 19 8 0.015665735 -0.010826270 0.016536739 ------------------------------------------------------------------- Cartesian Forces: Max 0.103651465 RMS 0.034040577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.077039905 RMS 0.018561908 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= -1.14D-01 DEPred=-1.16D-01 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 7.55D-01 DXNew= 8.4853D-01 2.2663D+00 Trust test= 9.83D-01 RLast= 7.55D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00240 0.00352 0.00429 0.01300 0.01586 Eigenvalues --- 0.01831 0.01902 0.02190 0.02474 0.02831 Eigenvalues --- 0.02834 0.02835 0.02836 0.02861 0.03669 Eigenvalues --- 0.05171 0.07151 0.08470 0.09791 0.10953 Eigenvalues --- 0.11602 0.12678 0.12798 0.14308 0.14517 Eigenvalues --- 0.15924 0.15995 0.16000 0.16000 0.16068 Eigenvalues --- 0.16485 0.18985 0.21553 0.22811 0.24366 Eigenvalues --- 0.24835 0.28493 0.34522 0.34743 0.34799 Eigenvalues --- 0.34989 0.35923 0.36012 0.36038 0.36062 Eigenvalues --- 0.36142 0.42007 0.49609 0.56366 0.67116 Eigenvalues --- 1.17356 RFO step: Lambda=-9.72888982D-02 EMin= 2.39789673D-03 Quartic linear search produced a step of 0.71525. Iteration 1 RMS(Cart)= 0.11573764 RMS(Int)= 0.03661809 Iteration 2 RMS(Cart)= 0.04222650 RMS(Int)= 0.01098866 Iteration 3 RMS(Cart)= 0.01782334 RMS(Int)= 0.00371468 Iteration 4 RMS(Cart)= 0.00004707 RMS(Int)= 0.00371456 Iteration 5 RMS(Cart)= 0.00000018 RMS(Int)= 0.00371456 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.00335 0.01522 0.00172 0.03239 0.03411 2.03746 R2 2.76957 0.04824 -0.04081 0.14344 0.10126 2.87083 R3 3.05559 -0.05263 -0.27301 -0.10843 -0.38620 2.66939 R4 2.11142 0.00384 0.01145 0.00271 0.01416 2.12558 R5 2.83674 -0.02369 -0.00951 -0.01952 -0.02842 2.80831 R6 2.73993 0.01699 -0.03432 0.05672 0.02408 2.76401 R7 1.96578 0.01712 0.00458 0.02557 0.03016 1.99593 R8 2.61603 0.01495 -0.05647 0.05883 0.00015 2.61618 R9 2.12991 -0.00417 0.00159 -0.00684 -0.00525 2.12467 R10 2.96625 -0.07113 -0.05082 -0.13470 -0.18473 2.78152 R11 4.27401 -0.00084 0.06410 -0.09587 -0.03267 4.24135 R12 3.26594 -0.07704 -0.29099 -0.23759 -0.52673 2.73921 R13 2.47611 0.01367 -0.00830 0.02891 0.02061 2.49671 R14 2.51719 -0.02338 -0.06045 0.00404 -0.05641 2.46078 R15 2.03919 0.00252 0.00259 0.00388 0.00647 2.04566 R16 2.04024 0.00249 0.00245 0.00417 0.00661 2.04685 R17 2.03648 0.00119 -0.00270 0.00678 0.00408 2.04056 R18 2.04362 -0.00047 -0.00403 0.00322 -0.00081 2.04281 R19 3.81120 0.02111 0.00963 0.04021 0.05311 3.86431 R20 2.78370 -0.02253 0.00318 -0.02633 -0.02315 2.76055 A1 2.03913 0.01122 0.00975 0.03619 0.04452 2.08365 A2 2.19884 -0.00998 -0.03103 -0.01743 -0.05421 2.14463 A3 1.97775 0.00546 0.04825 0.00400 0.04768 2.02542 A4 1.88026 0.02292 0.03429 0.06514 0.09732 1.97758 A5 2.40533 -0.03904 -0.06286 -0.11582 -0.18092 2.22441 A6 1.10319 0.02873 -0.04126 0.11652 0.09044 1.19363 A7 1.96187 0.01315 0.02356 0.03257 0.05522 2.01708 A8 1.85709 -0.00099 -0.03476 0.00828 -0.03119 1.82590 A9 2.00820 -0.02083 0.06211 -0.06960 -0.00109 2.00711 A10 2.17926 -0.01610 -0.04376 -0.03278 -0.07648 2.10278 A11 1.85319 0.01654 0.01507 0.05562 0.06952 1.92270 A12 2.24860 -0.00028 0.03120 -0.02292 0.00825 2.25685 A13 1.87587 0.00679 0.01738 0.02993 0.04743 1.92330 A14 2.52829 -0.02845 -0.04864 -0.09066 -0.13893 2.38936 A15 1.13740 0.03998 0.00085 0.12232 0.11783 1.25524 A16 1.82718 0.01861 0.02189 0.05282 0.07277 1.89996 A17 2.04130 0.00452 -0.00067 0.00196 -0.00142 2.03988 A18 1.94456 -0.04089 0.00642 -0.12005 -0.10468 1.83988 A19 1.87535 0.01493 0.01208 0.05808 0.07098 1.94633 A20 2.23084 -0.00640 0.02766 -0.03834 -0.01142 2.21942 A21 2.16886 -0.00808 -0.03888 -0.01639 -0.05601 2.11285 A22 1.85158 0.03205 0.04395 0.08627 0.13135 1.98293 A23 2.31833 -0.02508 0.01226 -0.08665 -0.07505 2.24328 A24 2.11281 -0.00689 -0.05578 0.00020 -0.05615 2.05666 A25 2.16166 0.00073 0.00199 0.00214 0.00411 2.16577 A26 2.15131 -0.00035 -0.00232 0.00035 -0.00198 2.14933 A27 1.97001 -0.00040 0.00023 -0.00256 -0.00235 1.96766 A28 2.14335 0.00028 -0.00421 0.00955 0.00533 2.14868 A29 2.16503 -0.00111 -0.00313 -0.00198 -0.00512 2.15991 A30 1.97480 0.00082 0.00734 -0.00758 -0.00025 1.97455 A31 2.27322 -0.03132 -0.03919 -0.11615 -0.15436 2.11886 A32 1.29680 0.01836 -0.01856 0.09145 0.06839 1.36519 A33 2.35503 0.00300 0.12402 -0.06783 0.05548 2.41051 A34 2.38170 -0.01248 0.00591 -0.06071 -0.07074 2.31096 D1 0.22453 -0.00260 -0.02167 -0.00971 -0.03297 0.19157 D2 3.04458 -0.00925 -0.03418 -0.07164 -0.10915 2.93543 D3 -1.51779 0.00221 0.03982 -0.01703 0.01335 -1.50444 D4 3.00375 0.01222 0.03000 0.04426 0.07848 3.08223 D5 -0.45938 0.00557 0.01749 -0.01767 0.00230 -0.45709 D6 1.26143 0.01703 0.09150 0.03694 0.12480 1.38623 D7 -0.01451 0.01301 0.01962 0.06054 0.07644 0.06193 D8 3.06207 0.01569 0.05145 0.05889 0.10104 -3.12008 D9 -2.75448 -0.00908 -0.05379 -0.01307 -0.06463 -2.81911 D10 0.32210 -0.00640 -0.02196 -0.01472 -0.04003 0.28207 D11 0.20789 0.00554 -0.00270 0.05633 0.05207 0.25997 D12 -2.80022 0.00225 -0.00577 0.02889 0.02147 -2.77875 D13 3.01784 -0.00068 -0.01537 -0.00514 -0.02163 2.99621 D14 0.00972 -0.00397 -0.01844 -0.03258 -0.05223 -0.04251 D15 -1.13594 -0.00759 0.00096 -0.02178 -0.01955 -1.15549 D16 2.13913 -0.01089 -0.00211 -0.04922 -0.05015 2.08897 D17 -1.49409 0.02110 0.01778 0.09903 0.11156 -1.38253 D18 3.00979 -0.01099 -0.02563 0.00611 -0.02313 2.98667 D19 0.82480 -0.01295 -0.07176 0.00528 -0.06974 0.75505 D20 2.63731 0.00799 0.01139 0.04240 0.05370 2.69101 D21 -0.07511 0.01117 0.03884 0.04604 0.08193 0.00682 D22 -1.68747 0.01654 0.00421 0.05196 0.06304 -1.62443 D23 -0.57278 0.01006 0.03863 0.04036 0.07718 -0.49560 D24 2.99799 0.01324 0.06608 0.04400 0.10541 3.10340 D25 1.38563 0.01861 0.03145 0.04992 0.08652 1.47215 D26 -0.15121 -0.00458 -0.02026 -0.02116 -0.03911 -0.19032 D27 3.02437 -0.00756 -0.03089 -0.01577 -0.04511 2.97927 D28 -2.87000 -0.00022 0.00679 -0.01559 -0.00856 -2.87856 D29 0.30558 -0.00320 -0.00384 -0.01021 -0.01456 0.29102 D30 1.19109 0.00696 -0.01076 0.02083 0.01200 1.20309 D31 -1.91652 0.00398 -0.02139 0.02622 0.00600 -1.91052 D32 1.18910 -0.01484 -0.03802 -0.03284 -0.07061 1.11849 D33 -2.62341 -0.00976 0.02205 -0.07178 -0.04438 -2.66779 D34 2.89628 0.00944 -0.01663 0.05702 0.03713 2.93341 D35 -0.91623 0.01452 0.04343 0.01809 0.06336 -0.85287 D36 -1.28665 0.00449 0.01724 0.03155 0.04948 -1.23717 D37 1.18402 0.00957 0.07730 -0.00739 0.07571 1.25973 D38 0.09548 -0.00912 -0.01748 -0.04030 -0.05562 0.03986 D39 -3.07520 -0.00713 -0.00632 -0.04725 -0.05129 -3.12649 D40 3.10952 -0.00590 -0.00788 -0.01648 -0.02375 3.08578 D41 -0.06116 -0.00391 0.00329 -0.02343 -0.01941 -0.08058 D42 -0.01756 0.00109 -0.00004 0.01121 0.00985 -0.00772 D43 -3.13591 0.00215 0.00639 0.01525 0.02032 -3.11559 D44 -3.00493 -0.00431 -0.00881 -0.02514 -0.03263 -3.03756 D45 0.15991 -0.00325 -0.00238 -0.02110 -0.02216 0.13775 D46 -3.11581 0.00045 0.00145 -0.01325 -0.01202 -3.12783 D47 0.02714 0.00089 0.00245 -0.00437 -0.00213 0.02501 D48 0.06391 -0.00340 -0.01320 -0.00816 -0.02114 0.04277 D49 -3.07634 -0.00296 -0.01219 0.00073 -0.01125 -3.08758 D50 0.30742 0.00583 0.03641 -0.02537 0.00486 0.31228 D51 -2.14106 -0.01288 -0.14053 0.01851 -0.11374 -2.25480 Item Value Threshold Converged? Maximum Force 0.077040 0.000450 NO RMS Force 0.018562 0.000300 NO Maximum Displacement 0.546566 0.001800 NO RMS Displacement 0.150562 0.001200 NO Predicted change in Energy=-1.212832D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.362915 1.363870 -0.072026 2 1 0 3.273872 0.787160 -0.077434 3 6 0 1.044106 0.677211 -0.383713 4 1 0 1.121108 -0.444719 -0.407010 5 6 0 2.349184 2.776072 -0.101687 6 1 0 3.251168 3.318943 -0.187005 7 6 0 1.046112 3.241634 -0.058363 8 1 0 1.017974 4.276320 0.380658 9 6 0 -0.325377 1.222364 -0.194491 10 6 0 -0.302366 2.656320 0.016176 11 6 0 -1.450804 0.537131 -0.097279 12 1 0 -1.510645 -0.542308 -0.152732 13 6 0 -1.439056 3.260285 0.213312 14 1 0 -2.383115 2.738608 0.264416 15 1 0 -2.421010 1.004894 0.017201 16 1 0 -1.538051 4.330163 0.332211 17 8 0 1.722448 1.119100 -1.601882 18 16 0 1.653052 3.069535 -2.212301 19 8 0 1.314377 3.690352 -3.490535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078178 0.000000 3 C 1.519179 2.253387 0.000000 4 H 2.219300 2.502107 1.124811 0.000000 5 C 1.412580 2.193492 2.487565 3.460474 0.000000 6 H 2.150470 2.534254 3.447979 4.330208 1.056202 7 C 2.293502 3.314773 2.584980 3.703563 1.384420 8 H 3.239777 4.180091 3.679474 4.787407 2.062892 9 C 2.694797 3.627354 1.486096 2.217352 3.094494 10 C 2.963432 4.036335 2.426885 3.438285 2.656868 11 C 3.902382 4.731329 2.515202 2.770324 4.410530 12 H 4.317927 4.966363 2.840305 2.645810 5.090435 13 C 4.258261 5.330345 3.632465 4.546020 3.832029 14 H 4.952565 5.993873 4.051577 4.781628 4.746587 15 H 4.798204 5.699828 3.503589 3.850705 5.089789 16 H 4.917299 5.989598 4.530357 5.515168 4.208807 17 O 1.676475 2.200236 1.462651 2.057877 2.321408 18 S 2.827362 3.520504 3.072094 3.986480 2.241743 19 O 4.265929 4.890542 4.336405 5.161811 3.659374 6 7 8 9 10 6 H 0.000000 7 C 2.210157 0.000000 8 H 2.495189 1.124325 0.000000 9 C 4.145765 2.444783 3.385562 0.000000 10 C 3.620491 1.471918 2.121449 1.449530 0.000000 11 C 5.463979 3.681092 4.506087 1.321204 2.413036 12 H 6.130685 4.567727 5.467869 2.126188 3.423403 13 C 4.707642 2.500044 2.664081 2.357903 1.302191 14 H 5.682052 3.480923 3.734364 2.596898 2.097120 15 H 6.129447 4.126700 4.760350 2.117495 2.686235 16 H 4.922272 2.831138 2.557050 3.377337 2.104411 17 O 3.029549 2.710172 3.794046 2.486966 3.013474 18 S 2.591911 2.244425 2.929691 3.376059 2.993412 19 O 3.847390 3.471760 3.926492 4.432117 3.997511 11 12 13 14 15 11 C 0.000000 12 H 1.082518 0.000000 13 C 2.740834 3.820841 0.000000 14 H 2.417960 3.420472 1.079817 0.000000 15 H 1.083147 1.803185 2.467687 1.751661 0.000000 16 H 3.818267 4.896621 1.081007 1.803268 3.454890 17 O 3.559782 3.913209 4.227849 4.791818 4.450024 18 S 4.529935 5.224578 3.934605 4.747029 5.082460 19 O 5.394739 6.085810 4.635173 5.355083 5.785240 16 17 18 19 16 H 0.000000 17 O 4.968148 0.000000 18 S 4.271634 2.044902 0.000000 19 O 4.812388 3.216344 1.460820 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 -0.275915 -1.788824 -0.782287 2 1 0 -0.703019 -2.778033 -0.821231 3 6 0 0.751729 -1.462195 0.287837 4 1 0 1.122157 -2.369022 0.840691 5 6 0 -0.835823 -0.684509 -1.462267 6 1 0 -1.740991 -0.787254 -1.996755 7 6 0 -0.063581 0.445529 -1.254233 8 1 0 -0.192841 1.166458 -2.107262 9 6 0 1.625078 -0.262331 0.365745 10 6 0 1.170292 0.785137 -0.527070 11 6 0 2.752184 -0.138229 1.043839 12 1 0 3.184856 -0.923436 1.650543 13 6 0 1.859245 1.889319 -0.569816 14 1 0 2.766217 2.040958 -0.003766 15 1 0 3.327614 0.778945 1.073486 16 1 0 1.580486 2.748605 -1.163531 17 8 0 -0.613594 -1.265569 0.774230 18 16 0 -1.682264 0.412182 0.300180 19 8 0 -2.427344 1.368631 1.115076 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5114920 0.9257596 0.7932789 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 347.0460127629 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Exo_extra\init_exo_xtra.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997553 0.069240 0.008160 0.005238 Ang= 8.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.121300220977 A.U. after 22 cycles NFock= 21 Conv=0.94D-08 -V/T= 1.0035 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 -0.009194144 -0.025515776 -0.050082456 2 1 0.003882383 -0.005091018 0.010132834 3 6 0.005972866 -0.034719683 -0.012396207 4 1 -0.005282930 0.006000289 0.005682833 5 6 -0.004683127 -0.006692583 0.023025672 6 1 0.009175512 0.013165373 0.011252826 7 6 -0.009900892 0.072956401 0.004104278 8 1 -0.003270730 0.002638693 -0.014912463 9 6 0.024906400 -0.011428493 0.011158117 10 6 0.054570315 -0.016022769 -0.012416728 11 6 -0.010787668 -0.029616716 -0.004759897 12 1 -0.000299591 -0.000287930 -0.001355647 13 6 -0.038240125 0.047778662 0.010539245 14 1 -0.005579809 0.001922943 -0.000357213 15 1 -0.002316890 -0.000983305 0.001339949 16 1 -0.001753581 0.002129319 0.001657266 17 8 0.007783368 -0.014178220 -0.001838625 18 16 -0.018157570 0.007840984 0.007925364 19 8 0.003176213 -0.009896170 0.011300853 ------------------------------------------------------------------- Cartesian Forces: Max 0.072956401 RMS 0.019504340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065613264 RMS 0.013725898 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= -8.09D-02 DEPred=-1.21D-01 R= 6.67D-01 TightC=F SS= 1.41D+00 RLast= 9.20D-01 DXNew= 1.4270D+00 2.7607D+00 Trust test= 6.67D-01 RLast= 9.20D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00303 0.00374 0.01248 0.01438 Eigenvalues --- 0.01737 0.01808 0.02441 0.02833 0.02834 Eigenvalues --- 0.02835 0.02837 0.02915 0.03071 0.03866 Eigenvalues --- 0.07143 0.07797 0.08405 0.10798 0.11040 Eigenvalues --- 0.11842 0.12725 0.13917 0.15034 0.15485 Eigenvalues --- 0.15992 0.16000 0.16001 0.16005 0.16887 Eigenvalues --- 0.18499 0.19215 0.22185 0.23316 0.24868 Eigenvalues --- 0.27555 0.29290 0.34424 0.34771 0.34820 Eigenvalues --- 0.34998 0.35958 0.36013 0.36042 0.36060 Eigenvalues --- 0.36869 0.41736 0.47262 0.56204 0.70224 Eigenvalues --- 1.16974 RFO step: Lambda=-6.83180974D-02 EMin= 2.35344977D-03 Quartic linear search produced a step of -0.08399. Iteration 1 RMS(Cart)= 0.11911941 RMS(Int)= 0.00448297 Iteration 2 RMS(Cart)= 0.00507381 RMS(Int)= 0.00244905 Iteration 3 RMS(Cart)= 0.00001078 RMS(Int)= 0.00244903 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00244903 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03746 0.00595 -0.00286 0.02281 0.01994 2.05740 R2 2.87083 -0.00619 -0.00851 -0.02866 -0.03571 2.83513 R3 2.66939 0.03664 0.03244 0.03740 0.07117 2.74056 R4 2.12558 -0.00646 -0.00119 -0.00930 -0.01048 2.11510 R5 2.80831 0.00180 0.00239 -0.01959 -0.01782 2.79049 R6 2.76401 -0.00140 -0.00202 -0.02262 -0.02536 2.73865 R7 1.99593 0.01369 -0.00253 0.04019 0.03765 2.03359 R8 2.61618 0.01793 -0.00001 0.04710 0.04623 2.66240 R9 2.12467 -0.00331 0.00044 -0.01376 -0.01332 2.11135 R10 2.78152 -0.00175 0.01552 -0.11240 -0.09798 2.68354 R11 4.24135 -0.01463 0.00274 -0.13684 -0.13333 4.10802 R12 2.73921 0.06206 0.04424 0.16428 0.20637 2.94558 R13 2.49671 0.02709 -0.00173 0.04212 0.04039 2.53710 R14 2.46078 0.06561 0.00474 0.04373 0.04847 2.50925 R15 2.04566 0.00037 -0.00054 0.00340 0.00286 2.04852 R16 2.04685 0.00179 -0.00056 0.00616 0.00560 2.05245 R17 2.04056 0.00393 -0.00034 0.00781 0.00747 2.04803 R18 2.04281 0.00245 0.00007 0.00188 0.00194 2.04475 R19 3.86431 0.01446 -0.00446 0.05370 0.05034 3.91465 R20 2.76055 -0.01483 0.00194 -0.03106 -0.02912 2.73143 A1 2.08365 -0.00414 -0.00374 -0.00427 -0.01071 2.07295 A2 2.14463 -0.00149 0.00455 -0.02769 -0.02723 2.11740 A3 2.02542 0.00796 -0.00400 0.07212 0.06342 2.08884 A4 1.97758 0.00625 -0.00817 0.06265 0.05638 2.03396 A5 2.22441 -0.00952 0.01520 -0.10017 -0.08630 2.13810 A6 1.19363 0.00264 -0.00760 -0.00156 -0.00921 1.18442 A7 2.01708 0.00219 -0.00464 0.02656 0.02063 2.03771 A8 1.82590 0.00464 0.00262 0.01146 0.01534 1.84124 A9 2.00711 -0.00445 0.00009 0.00902 0.00882 2.01593 A10 2.10278 -0.00075 0.00642 -0.04087 -0.03268 2.07010 A11 1.92270 0.01328 -0.00584 0.08293 0.07403 1.99673 A12 2.25685 -0.01278 -0.00069 -0.04327 -0.04324 2.21361 A13 1.92330 0.01160 -0.00398 0.06232 0.06057 1.98388 A14 2.38936 -0.02033 0.01167 -0.12722 -0.11558 2.27377 A15 1.25524 0.00445 -0.00990 0.06147 0.04512 1.30035 A16 1.89996 0.00878 -0.00611 0.06508 0.05903 1.95899 A17 2.03988 0.00624 0.00012 0.01266 0.01355 2.05343 A18 1.83988 -0.01389 0.00879 -0.09956 -0.09274 1.74715 A19 1.94633 0.00754 -0.00596 0.04590 0.03906 1.98540 A20 2.21942 -0.03029 0.00096 -0.08543 -0.08469 2.13473 A21 2.11285 0.02318 0.00470 0.04430 0.04903 2.16189 A22 1.98293 0.00290 -0.01103 0.05735 0.04544 2.02837 A23 2.24328 -0.03401 0.00630 -0.13027 -0.12354 2.11974 A24 2.05666 0.03110 0.00472 0.07300 0.07813 2.13479 A25 2.16577 -0.00115 -0.00035 -0.00294 -0.00329 2.16248 A26 2.14933 0.00253 0.00017 0.00791 0.00807 2.15740 A27 1.96766 -0.00139 0.00020 -0.00516 -0.00497 1.96269 A28 2.14868 0.00463 -0.00045 0.01838 0.01793 2.16661 A29 2.15991 -0.00059 0.00043 -0.00790 -0.00747 2.15243 A30 1.97455 -0.00404 0.00002 -0.01052 -0.01050 1.96406 A31 2.11886 -0.00759 0.01296 -0.09816 -0.08467 2.03419 A32 1.36519 0.02332 -0.00574 0.14285 0.13837 1.50356 A33 2.41051 -0.00511 -0.00466 -0.05033 -0.05552 2.35499 A34 2.31096 -0.01462 0.00594 -0.05815 -0.05010 2.26086 D1 0.19157 -0.00076 0.00277 -0.04108 -0.04162 0.14995 D2 2.93543 -0.00293 0.00917 -0.06214 -0.05969 2.87575 D3 -1.50444 -0.00491 -0.00112 -0.03196 -0.03591 -1.54035 D4 3.08223 0.00880 -0.00659 0.12257 0.11460 -3.08635 D5 -0.45709 0.00662 -0.00019 0.10151 0.09654 -0.36055 D6 1.38623 0.00464 -0.01048 0.13170 0.12031 1.50654 D7 0.06193 0.00825 -0.00642 0.07762 0.06620 0.12812 D8 -3.12008 0.00196 -0.00849 0.04828 0.03255 -3.08753 D9 -2.81911 -0.00132 0.00543 -0.09674 -0.09718 -2.91629 D10 0.28207 -0.00761 0.00336 -0.12608 -0.13083 0.15124 D11 0.25997 0.00380 -0.00437 0.02536 0.02070 0.28066 D12 -2.77875 -0.00288 -0.00180 -0.03201 -0.03207 -2.81082 D13 2.99621 0.00229 0.00182 0.00998 0.00942 3.00563 D14 -0.04251 -0.00439 0.00439 -0.04739 -0.04335 -0.08585 D15 -1.15549 0.00682 0.00164 0.05633 0.05764 -1.09785 D16 2.08897 0.00014 0.00421 -0.00104 0.00487 2.09385 D17 -1.38253 0.00281 -0.00937 0.03610 0.03140 -1.35113 D18 2.98667 -0.00281 0.00194 -0.02786 -0.02358 2.96308 D19 0.75505 -0.00626 0.00586 -0.07780 -0.07009 0.68496 D20 2.69101 0.01491 -0.00451 0.15821 0.15235 2.84336 D21 0.00682 0.00989 -0.00688 0.12553 0.11490 0.12172 D22 -1.62443 0.02053 -0.00529 0.17559 0.17166 -1.45277 D23 -0.49560 0.00835 -0.00648 0.12604 0.11612 -0.37948 D24 3.10340 0.00333 -0.00885 0.09336 0.07867 -3.10112 D25 1.47215 0.01397 -0.00727 0.14342 0.13543 1.60757 D26 -0.19032 0.00131 0.00328 0.00268 0.00475 -0.18556 D27 2.97927 0.00155 0.00379 -0.00238 0.00193 2.98120 D28 -2.87856 -0.00428 0.00072 -0.03001 -0.03332 -2.91188 D29 0.29102 -0.00404 0.00122 -0.03507 -0.03614 0.25488 D30 1.20309 -0.00836 -0.00101 -0.02163 -0.02400 1.17909 D31 -1.91052 -0.00812 -0.00050 -0.02669 -0.02682 -1.93734 D32 1.11849 -0.01414 0.00593 -0.09162 -0.08994 1.02854 D33 -2.66779 -0.01064 0.00373 -0.03269 -0.02964 -2.69743 D34 2.93341 -0.00026 -0.00312 0.00391 -0.00302 2.93038 D35 -0.85287 0.00324 -0.00532 0.06284 0.05728 -0.79559 D36 -1.23717 0.00441 -0.00416 0.02002 0.01074 -1.22644 D37 1.25973 0.00792 -0.00636 0.07895 0.07104 1.33077 D38 0.03986 -0.00519 0.00467 -0.07133 -0.06659 -0.02673 D39 -3.12649 -0.00648 0.00431 -0.07038 -0.06723 3.08946 D40 3.08578 -0.00253 0.00199 -0.02677 -0.02192 3.06386 D41 -0.08058 -0.00381 0.00163 -0.02582 -0.02256 -0.10313 D42 -0.00772 0.00188 -0.00083 0.01705 0.01556 0.00784 D43 -3.11559 0.00203 -0.00171 0.02475 0.02239 -3.09321 D44 -3.03756 -0.00415 0.00274 -0.04436 -0.04096 -3.07851 D45 0.13775 -0.00399 0.00186 -0.03665 -0.03413 0.10362 D46 -3.12783 -0.00135 0.00101 -0.01310 -0.01299 -3.14081 D47 0.02501 -0.00140 0.00018 -0.00854 -0.00926 0.01575 D48 0.04277 -0.00066 0.00178 -0.01795 -0.01527 0.02749 D49 -3.08758 -0.00071 0.00094 -0.01338 -0.01154 -3.09913 D50 0.31228 0.00448 -0.00041 0.04421 0.04625 0.35853 D51 -2.25480 -0.00349 0.00955 -0.00459 0.00279 -2.25201 Item Value Threshold Converged? Maximum Force 0.065613 0.000450 NO RMS Force 0.013726 0.000300 NO Maximum Displacement 0.476699 0.001800 NO RMS Displacement 0.120240 0.001200 NO Predicted change in Energy=-4.977505D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.322541 1.331447 -0.134830 2 1 0 3.257548 0.775446 -0.090567 3 6 0 1.054267 0.588659 -0.435828 4 1 0 1.121090 -0.528473 -0.453071 5 6 0 2.299595 2.777511 -0.027222 6 1 0 3.235455 3.308725 -0.021956 7 6 0 1.008465 3.341325 -0.033992 8 1 0 0.975759 4.391741 0.345303 9 6 0 -0.281795 1.171039 -0.198535 10 6 0 -0.266302 2.716652 0.002714 11 6 0 -1.387941 0.415679 -0.106977 12 1 0 -1.390733 -0.665084 -0.191044 13 6 0 -1.378896 3.421881 0.169865 14 1 0 -2.372644 2.990866 0.205232 15 1 0 -2.385788 0.824179 0.023670 16 1 0 -1.390186 4.498950 0.272798 17 8 0 1.724650 1.035265 -1.640568 18 16 0 1.521199 3.039116 -2.124800 19 8 0 1.119608 3.648010 -3.372675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088730 0.000000 3 C 1.500284 2.237977 0.000000 4 H 2.236977 2.529045 1.119263 0.000000 5 C 1.450243 2.220348 2.551249 3.535499 0.000000 6 H 2.180775 2.534304 3.511072 4.402328 1.076127 7 C 2.403450 3.412522 2.782218 3.894053 1.408882 8 H 3.377832 4.298154 3.883266 4.986686 2.120626 9 C 2.610048 3.563018 1.476663 2.218382 3.045270 10 C 2.939356 4.024238 2.542552 3.558572 2.566793 11 C 3.821921 4.659428 2.470313 2.703043 4.379787 12 H 4.216360 4.867415 2.758589 2.529145 5.049437 13 C 4.261852 5.344908 3.783423 4.716278 3.739699 14 H 4.991400 6.057610 4.233825 5.002529 4.682881 15 H 4.738227 5.644702 3.478589 3.788818 5.076505 16 H 4.897303 5.966401 4.665605 5.666426 4.082628 17 O 1.646950 2.195401 1.449231 2.054194 2.443127 18 S 2.741945 3.503885 3.012539 3.960108 2.252593 19 O 4.158984 4.857431 4.241340 5.095792 3.652697 6 7 8 9 10 6 H 0.000000 7 C 2.227261 0.000000 8 H 2.532593 1.117277 0.000000 9 C 4.119700 2.530214 3.500018 0.000000 10 C 3.551543 1.420069 2.113293 1.558736 0.000000 11 C 5.454607 3.782525 4.647656 1.342577 2.562144 12 H 6.100931 4.672486 5.608871 2.145028 3.569036 13 C 4.619722 2.397403 2.552608 2.530936 1.327838 14 H 5.621692 3.407631 3.632338 2.801151 2.133749 15 H 6.146008 4.226145 4.912326 2.143939 2.841498 16 H 4.785402 2.680997 2.369483 3.539163 2.124300 17 O 3.173493 2.900331 3.971203 2.474614 3.080800 18 S 2.726411 2.173868 2.868538 3.232799 2.797402 19 O 3.977341 3.354581 3.794363 4.263153 3.765823 11 12 13 14 15 11 C 0.000000 12 H 1.084031 0.000000 13 C 3.018936 4.102886 0.000000 14 H 2.774654 3.806200 1.083771 0.000000 15 H 1.086112 1.803923 2.789849 2.174321 0.000000 16 H 4.100895 5.184823 1.082036 1.801140 3.815394 17 O 3.524771 3.833786 4.313421 4.900936 4.439588 18 S 4.406487 5.093118 3.717868 4.537994 4.978596 19 O 5.234554 5.918392 4.340881 5.042726 5.638881 16 17 18 19 16 H 0.000000 17 O 5.035900 0.000000 18 S 4.044225 2.071543 0.000000 19 O 4.506955 3.192601 1.445413 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 -0.237585 -1.701214 -0.906513 2 1 0 -0.612612 -2.702477 -1.111847 3 6 0 0.796060 -1.523173 0.166209 4 1 0 1.234462 -2.457972 0.598300 5 6 0 -0.800298 -0.536355 -1.561999 6 1 0 -1.679391 -0.661600 -2.169913 7 6 0 -0.161120 0.677565 -1.241376 8 1 0 -0.386806 1.505817 -1.956480 9 6 0 1.597471 -0.290041 0.299104 10 6 0 1.017604 0.923603 -0.488602 11 6 0 2.748793 -0.253253 0.988754 12 1 0 3.181059 -1.111770 1.489968 13 6 0 1.570094 2.130103 -0.441021 14 1 0 2.468064 2.366216 0.117961 15 1 0 3.332440 0.650708 1.136567 16 1 0 1.159972 2.992238 -0.950260 17 8 0 -0.553107 -1.450081 0.690304 18 16 0 -1.575919 0.322734 0.370500 19 8 0 -2.280467 1.161541 1.313491 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4108515 0.9892671 0.8281369 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 346.5836974023 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Exo_extra\init_exo_xtra.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998137 -0.055557 -0.015971 -0.019513 Ang= -7.00 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) = 0.875543939854E-01 A.U. after 21 cycles NFock= 20 Conv=0.56D-08 -V/T= 1.0026 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 0.004328422 0.004181664 -0.032304603 2 1 0.000779099 -0.000045484 0.007104129 3 6 -0.002009832 -0.019914797 0.000450083 4 1 -0.004345311 0.004515759 0.006731308 5 6 -0.010624579 -0.017411108 0.002482693 6 1 -0.001429165 0.004412402 0.009507584 7 6 0.046456403 0.036104661 -0.003658343 8 1 0.001571371 0.000341407 -0.011363258 9 6 -0.015185563 0.033808485 0.015573642 10 6 -0.018240085 -0.068441296 -0.006541342 11 6 0.008050833 0.007449741 -0.003531663 12 1 0.000780624 0.001885404 -0.000654709 13 6 -0.019206165 0.005483947 0.002369436 14 1 0.001302963 0.000606456 -0.000978480 15 1 0.002726255 -0.000035388 0.001481810 16 1 -0.000743190 -0.000002826 0.001052789 17 8 0.010348471 0.007658337 -0.003493971 18 16 -0.005038773 0.002761972 0.014268322 19 8 0.000478220 -0.003359335 0.001504573 ------------------------------------------------------------------- Cartesian Forces: Max 0.068441296 RMS 0.015342687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043361700 RMS 0.007102215 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= -3.37D-02 DEPred=-4.98D-02 R= 6.78D-01 TightC=F SS= 1.41D+00 RLast= 6.65D-01 DXNew= 2.4000D+00 1.9949D+00 Trust test= 6.78D-01 RLast= 6.65D-01 DXMaxT set to 1.99D+00 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00238 0.00250 0.00346 0.01180 0.01268 Eigenvalues --- 0.01688 0.01759 0.02490 0.02829 0.02835 Eigenvalues --- 0.02836 0.02840 0.03038 0.03141 0.04002 Eigenvalues --- 0.07196 0.08129 0.10167 0.10614 0.11224 Eigenvalues --- 0.12078 0.13032 0.14024 0.15732 0.15955 Eigenvalues --- 0.15996 0.16001 0.16002 0.16025 0.18053 Eigenvalues --- 0.18984 0.19962 0.22290 0.23380 0.24957 Eigenvalues --- 0.28023 0.32947 0.34532 0.34756 0.34815 Eigenvalues --- 0.34947 0.36011 0.36029 0.36051 0.36067 Eigenvalues --- 0.40307 0.42086 0.46776 0.56317 0.65616 Eigenvalues --- 1.16739 RFO step: Lambda=-2.83087602D-02 EMin= 2.37767028D-03 Quartic linear search produced a step of 0.02412. Iteration 1 RMS(Cart)= 0.06008738 RMS(Int)= 0.00314972 Iteration 2 RMS(Cart)= 0.00333378 RMS(Int)= 0.00180800 Iteration 3 RMS(Cart)= 0.00000710 RMS(Int)= 0.00180799 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00180799 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05740 0.00098 0.00048 0.00418 0.00466 2.06206 R2 2.83513 0.00021 -0.00086 -0.02504 -0.02415 2.81097 R3 2.74056 -0.00174 0.00172 0.06815 0.07104 2.81160 R4 2.11510 -0.00487 -0.00025 -0.01582 -0.01607 2.09903 R5 2.79049 0.00872 -0.00043 0.02587 0.02547 2.81596 R6 2.73865 0.00738 -0.00061 0.01239 0.01081 2.74946 R7 2.03359 0.00098 0.00091 0.00766 0.00857 2.04215 R8 2.66240 -0.00432 0.00111 -0.00091 -0.00043 2.66197 R9 2.11135 -0.00358 -0.00032 -0.00902 -0.00935 2.10200 R10 2.68354 0.04336 -0.00236 0.10894 0.10536 2.78890 R11 4.10802 -0.01384 -0.00322 -0.03235 -0.03472 4.07330 R12 2.94558 -0.03630 0.00498 -0.17620 -0.17260 2.77298 R13 2.53710 -0.01494 0.00097 -0.01352 -0.01255 2.52456 R14 2.50925 0.01916 0.00117 0.06244 0.06361 2.57286 R15 2.04852 -0.00183 0.00007 -0.00449 -0.00442 2.04410 R16 2.05245 -0.00234 0.00014 -0.00485 -0.00472 2.04773 R17 2.04803 -0.00147 0.00018 -0.00106 -0.00088 2.04715 R18 2.04475 0.00011 0.00005 0.00225 0.00230 2.04705 R19 3.91465 -0.00151 0.00121 -0.00593 -0.00477 3.90988 R20 2.73143 -0.00285 -0.00070 -0.00144 -0.00215 2.72929 A1 2.07295 0.00239 -0.00026 0.01788 0.00823 2.08118 A2 2.11740 -0.00084 -0.00066 0.00872 -0.00056 2.11683 A3 2.08884 -0.00088 0.00153 -0.00638 -0.01350 2.07534 A4 2.03396 0.00231 0.00136 0.01509 0.01757 2.05152 A5 2.13810 -0.00024 -0.00208 -0.01347 -0.01484 2.12326 A6 1.18442 -0.00580 -0.00022 -0.06999 -0.07070 1.11372 A7 2.03771 -0.00265 0.00050 -0.00950 -0.01113 2.02658 A8 1.84124 0.00472 0.00037 0.05330 0.05387 1.89511 A9 2.01593 0.00260 0.00021 0.02692 0.02623 2.04216 A10 2.07010 0.00238 -0.00079 0.01781 0.01829 2.08839 A11 1.99673 0.00483 0.00179 0.02890 0.02838 2.02511 A12 2.21361 -0.00718 -0.00104 -0.04673 -0.04679 2.16682 A13 1.98388 0.00456 0.00146 0.03602 0.03943 2.02331 A14 2.27377 -0.01071 -0.00279 -0.06769 -0.07176 2.20202 A15 1.30035 -0.00058 0.00109 0.01172 0.01215 1.31250 A16 1.95899 0.00651 0.00142 0.03868 0.04001 1.99900 A17 2.05343 -0.00305 0.00033 -0.04065 -0.04002 2.01341 A18 1.74715 -0.00124 -0.00224 -0.01400 -0.01632 1.73083 A19 1.98540 0.00679 0.00094 0.05195 0.05195 2.03734 A20 2.13473 -0.00214 -0.00204 -0.04095 -0.04282 2.09192 A21 2.16189 -0.00458 0.00118 -0.00944 -0.00808 2.15381 A22 2.02837 0.00099 0.00110 0.02674 0.02585 2.05421 A23 2.11974 0.00651 -0.00298 -0.01087 -0.01286 2.10688 A24 2.13479 -0.00750 0.00188 -0.01580 -0.01293 2.12185 A25 2.16248 -0.00051 -0.00008 -0.00378 -0.00389 2.15859 A26 2.15740 -0.00076 0.00019 -0.00063 -0.00047 2.15693 A27 1.96269 0.00129 -0.00012 0.00488 0.00473 1.96743 A28 2.16661 -0.00068 0.00043 0.00161 0.00204 2.16866 A29 2.15243 0.00119 -0.00018 0.00604 0.00585 2.15829 A30 1.96406 -0.00051 -0.00025 -0.00761 -0.00787 1.95619 A31 2.03419 -0.00326 -0.00204 -0.01695 -0.02055 2.01364 A32 1.50356 0.00406 0.00334 0.03232 0.03584 1.53940 A33 2.35499 0.00130 -0.00134 0.00641 0.00515 2.36014 A34 2.26086 -0.00505 -0.00121 -0.03591 -0.03644 2.22442 D1 0.14995 -0.00120 -0.00100 -0.07997 -0.08206 0.06789 D2 2.87575 -0.00333 -0.00144 -0.10304 -0.10634 2.76941 D3 -1.54035 -0.00329 -0.00087 -0.10534 -0.10706 -1.64741 D4 -3.08635 0.00669 0.00276 0.15923 0.16092 -2.92542 D5 -0.36055 0.00456 0.00233 0.13616 0.13664 -0.22391 D6 1.50654 0.00461 0.00290 0.13386 0.13592 1.64246 D7 0.12812 0.00224 0.00160 0.06597 0.06544 0.19357 D8 -3.08753 0.00225 0.00079 0.06360 0.06162 -3.02590 D9 -2.91629 -0.00604 -0.00234 -0.17996 -0.18315 -3.09944 D10 0.15124 -0.00603 -0.00316 -0.18233 -0.18697 -0.03573 D11 0.28066 -0.00029 0.00050 -0.00250 -0.00252 0.27815 D12 -2.81082 -0.00175 -0.00077 -0.03582 -0.03708 -2.84790 D13 3.00563 -0.00132 0.00023 -0.02016 -0.02007 2.98556 D14 -0.08585 -0.00279 -0.00105 -0.05348 -0.05464 -0.14049 D15 -1.09785 0.00554 0.00139 0.07417 0.07620 -1.02165 D16 2.09385 0.00408 0.00012 0.04085 0.04164 2.13548 D17 -1.35113 -0.00073 0.00076 -0.01672 -0.01444 -1.36557 D18 2.96308 -0.00095 -0.00057 -0.00674 -0.00425 2.95883 D19 0.68496 -0.00346 -0.00169 -0.06079 -0.06195 0.62301 D20 2.84336 0.00583 0.00367 0.16016 0.16369 3.00705 D21 0.12172 0.00257 0.00277 0.12552 0.12747 0.24920 D22 -1.45277 0.00178 0.00414 0.11579 0.12014 -1.33263 D23 -0.37948 0.00639 0.00280 0.16121 0.16315 -0.21633 D24 -3.10112 0.00313 0.00190 0.12656 0.12693 -2.97419 D25 1.60757 0.00235 0.00327 0.11684 0.11960 1.72717 D26 -0.18556 0.00065 0.00011 -0.00754 -0.00738 -0.19294 D27 2.98120 0.00092 0.00005 -0.01004 -0.00962 2.97158 D28 -2.91188 -0.00228 -0.00080 -0.04174 -0.04351 -2.95539 D29 0.25488 -0.00202 -0.00087 -0.04424 -0.04575 0.20912 D30 1.17909 -0.00119 -0.00058 -0.00411 -0.00514 1.17394 D31 -1.93734 -0.00092 -0.00065 -0.00661 -0.00739 -1.94473 D32 1.02854 -0.00430 -0.00217 -0.02155 -0.02663 1.00191 D33 -2.69743 -0.00555 -0.00071 -0.02859 -0.03012 -2.72755 D34 2.93038 0.00096 -0.00007 0.02928 0.02696 2.95735 D35 -0.79559 -0.00029 0.00138 0.02225 0.02348 -0.77211 D36 -1.22644 0.00655 0.00026 0.04567 0.04417 -1.18226 D37 1.33077 0.00530 0.00171 0.03864 0.04069 1.37146 D38 -0.02673 -0.00130 -0.00161 -0.05101 -0.05272 -0.07946 D39 3.08946 -0.00135 -0.00162 -0.04841 -0.05045 3.03901 D40 3.06386 0.00028 -0.00053 -0.01810 -0.01787 3.04599 D41 -0.10313 0.00023 -0.00054 -0.01549 -0.01560 -0.11873 D42 0.00784 0.00037 0.00038 0.00696 0.00679 0.01463 D43 -3.09321 -0.00053 0.00054 -0.00864 -0.00865 -3.10186 D44 -3.07851 -0.00158 -0.00099 -0.03138 -0.03182 -3.11033 D45 0.10362 -0.00247 -0.00082 -0.04698 -0.04726 0.05636 D46 -3.14081 -0.00085 -0.00031 -0.01200 -0.01253 3.12984 D47 0.01575 -0.00091 -0.00022 -0.01481 -0.01525 0.00050 D48 0.02749 -0.00071 -0.00037 -0.01527 -0.01542 0.01207 D49 -3.09913 -0.00077 -0.00028 -0.01808 -0.01814 -3.11727 D50 0.35853 0.00255 0.00112 0.01315 0.01449 0.37302 D51 -2.25201 0.00046 0.00007 -0.00177 -0.00217 -2.25418 Item Value Threshold Converged? Maximum Force 0.043362 0.000450 NO RMS Force 0.007102 0.000300 NO Maximum Displacement 0.274941 0.001800 NO RMS Displacement 0.059862 0.001200 NO Predicted change in Energy=-1.964369D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.330879 1.300397 -0.254286 2 1 0 3.250313 0.723623 -0.141675 3 6 0 1.046378 0.584061 -0.476973 4 1 0 1.066783 -0.526271 -0.453991 5 6 0 2.302389 2.766217 -0.000870 6 1 0 3.230582 3.305483 0.123537 7 6 0 1.032753 3.375313 -0.037346 8 1 0 0.994855 4.440180 0.281876 9 6 0 -0.266792 1.222262 -0.178962 10 6 0 -0.268302 2.679396 -0.005698 11 6 0 -1.362733 0.466876 -0.064790 12 1 0 -1.361830 -0.610254 -0.164017 13 6 0 -1.426624 3.377343 0.151904 14 1 0 -2.411747 2.927181 0.172807 15 1 0 -2.352419 0.869864 0.115057 16 1 0 -1.468653 4.454319 0.260475 17 8 0 1.744868 1.035995 -1.670601 18 16 0 1.546541 3.049121 -2.105145 19 8 0 1.158652 3.641828 -3.363785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091196 0.000000 3 C 1.487504 2.233658 0.000000 4 H 2.230367 2.535267 1.110758 0.000000 5 C 1.487837 2.256230 2.562428 3.545775 0.000000 6 H 2.229930 2.595521 3.540832 4.438232 1.080661 7 C 2.457126 3.458311 2.825693 3.923915 1.408653 8 H 3.454080 4.367984 3.930415 5.021186 2.142836 9 C 2.599937 3.552472 1.490143 2.216174 3.002699 10 C 2.952825 4.027926 2.518117 3.501388 2.572161 11 C 3.791232 4.620825 2.446926 2.653369 4.327144 12 H 4.158706 4.801207 2.706252 2.447304 4.985346 13 C 4.312485 5.385366 3.783339 4.671444 3.781846 14 H 5.032031 6.083871 4.227417 4.941597 4.720080 15 H 4.717526 5.610517 3.461792 3.736836 5.027607 16 H 4.964741 6.028969 4.674197 5.634286 4.139898 17 O 1.555399 2.168307 1.454950 2.092992 2.468299 18 S 2.664376 3.487978 2.996268 3.967355 2.253733 19 O 4.065144 4.824206 4.206688 5.084132 3.658419 6 7 8 9 10 6 H 0.000000 7 C 2.204815 0.000000 8 H 2.512188 1.112332 0.000000 9 C 4.082027 2.518829 3.486993 0.000000 10 C 3.556807 1.475820 2.186006 1.467400 0.000000 11 C 5.402935 3.768038 4.633092 1.335938 2.469112 12 H 6.042014 4.651324 5.591035 2.134818 3.470255 13 C 4.657847 2.466649 2.647655 2.469628 1.361499 14 H 5.655212 3.479881 3.729075 2.762485 2.165091 15 H 6.091159 4.214249 4.896859 2.135526 2.762704 16 H 4.839565 2.740436 2.463642 3.476172 2.159177 17 O 3.252207 2.940584 3.995393 2.511266 3.086345 18 S 2.805127 2.155498 2.817317 3.214929 2.799648 19 O 4.070311 3.339472 3.735644 4.246091 3.773489 11 12 13 14 15 11 C 0.000000 12 H 1.081692 0.000000 13 C 2.919222 4.000617 0.000000 14 H 2.685141 3.705297 1.083305 0.000000 15 H 1.083615 1.802747 2.673183 2.058983 0.000000 16 H 4.002089 5.083454 1.083251 1.797015 3.694660 17 O 3.543969 3.825115 4.343018 4.924651 4.472576 18 S 4.392598 5.061386 3.747228 4.568586 4.988020 19 O 5.226956 5.888255 4.371919 5.076017 5.666899 16 17 18 19 16 H 0.000000 17 O 5.073531 0.000000 18 S 4.081929 2.069018 0.000000 19 O 4.549521 3.162418 1.444277 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 -0.349084 -1.693931 -0.821054 2 1 0 -0.701688 -2.693385 -1.080806 3 6 0 0.733698 -1.544797 0.187911 4 1 0 1.189883 -2.473091 0.592816 5 6 0 -0.788806 -0.496290 -1.586534 6 1 0 -1.600921 -0.582539 -2.294247 7 6 0 -0.156969 0.717462 -1.252033 8 1 0 -0.387306 1.583426 -1.911074 9 6 0 1.574793 -0.316643 0.256651 10 6 0 1.073855 0.866905 -0.451542 11 6 0 2.731086 -0.338974 0.925396 12 1 0 3.117948 -1.216668 1.425443 13 6 0 1.700246 2.072095 -0.357559 14 1 0 2.598810 2.248791 0.221155 15 1 0 3.371677 0.526920 1.044104 16 1 0 1.348032 2.971660 -0.847619 17 8 0 -0.628679 -1.441403 0.688026 18 16 0 -1.564437 0.371453 0.343423 19 8 0 -2.248615 1.203488 1.305479 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4323629 0.9932287 0.8257762 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 346.9712230346 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Exo_extra\init_exo_xtra.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999821 -0.004197 0.001989 0.018356 Ang= -2.17 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) = 0.728607045829E-01 A.U. after 21 cycles NFock= 20 Conv=0.61D-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 0.013144690 0.023402960 -0.005214019 2 1 0.001236680 0.003216724 0.003929276 3 6 -0.015590531 -0.019484892 0.009106013 4 1 -0.003037314 0.002644891 0.002500817 5 6 -0.011712922 -0.018793210 -0.008266674 6 1 -0.002539208 -0.001915052 0.005811291 7 6 0.013976325 0.005100454 -0.000588339 8 1 -0.001066318 -0.004750637 -0.008018930 9 6 0.000737498 -0.005386297 0.001306137 10 6 -0.017229130 0.019310239 0.003737541 11 6 -0.003672889 -0.005245168 -0.001296538 12 1 -0.000377253 0.000047033 -0.000482027 13 6 0.016663888 -0.006686808 -0.001462258 14 1 0.003117907 -0.000228707 -0.000808616 15 1 0.000495010 -0.000244803 0.001359051 16 1 0.001607440 -0.002365269 0.000101325 17 8 0.008287366 0.005726031 -0.010387218 18 16 -0.004733550 0.006462470 0.010614650 19 8 0.000692313 -0.000809958 -0.001941482 ------------------------------------------------------------------- Cartesian Forces: Max 0.023402960 RMS 0.008282134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023206079 RMS 0.004404069 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= -1.47D-02 DEPred=-1.96D-02 R= 7.48D-01 TightC=F SS= 1.41D+00 RLast= 6.37D-01 DXNew= 3.3550D+00 1.9123D+00 Trust test= 7.48D-01 RLast= 6.37D-01 DXMaxT set to 1.99D+00 ITU= 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00244 0.00257 0.00390 0.01159 0.01310 Eigenvalues --- 0.01695 0.01732 0.02534 0.02772 0.02835 Eigenvalues --- 0.02835 0.02838 0.02904 0.03168 0.04026 Eigenvalues --- 0.07754 0.08341 0.09839 0.10508 0.11640 Eigenvalues --- 0.11960 0.13064 0.14372 0.15920 0.15947 Eigenvalues --- 0.15980 0.16001 0.16002 0.16411 0.18634 Eigenvalues --- 0.18963 0.20558 0.22439 0.23119 0.25036 Eigenvalues --- 0.28080 0.32493 0.34458 0.34654 0.34855 Eigenvalues --- 0.35165 0.36003 0.36032 0.36049 0.36159 Eigenvalues --- 0.39399 0.41405 0.47682 0.61115 0.64987 Eigenvalues --- 1.16771 RFO step: Lambda=-1.19389893D-02 EMin= 2.44190045D-03 Quartic linear search produced a step of 0.01321. Iteration 1 RMS(Cart)= 0.04425960 RMS(Int)= 0.00249055 Iteration 2 RMS(Cart)= 0.00226005 RMS(Int)= 0.00098507 Iteration 3 RMS(Cart)= 0.00000483 RMS(Int)= 0.00098505 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00098505 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06206 -0.00025 0.00006 0.00110 0.00116 2.06323 R2 2.81097 0.01447 -0.00032 0.06481 0.06499 2.87596 R3 2.81160 -0.01696 0.00094 -0.14707 -0.14523 2.66637 R4 2.09903 -0.00265 -0.00021 -0.01173 -0.01194 2.08708 R5 2.81596 0.00043 0.00034 0.01083 0.01090 2.82687 R6 2.74946 0.01311 0.00014 0.05053 0.05085 2.80031 R7 2.04215 -0.00247 0.00011 -0.00544 -0.00532 2.03683 R8 2.66197 -0.00902 -0.00001 -0.03276 -0.03234 2.62963 R9 2.10200 -0.00681 -0.00012 -0.02013 -0.02025 2.08175 R10 2.78890 -0.00084 0.00139 0.02918 0.03013 2.81903 R11 4.07330 -0.00856 -0.00046 -0.05600 -0.05672 4.01658 R12 2.77298 0.01101 -0.00228 0.05536 0.05225 2.82524 R13 2.52456 0.00596 -0.00017 0.00418 0.00402 2.52857 R14 2.57286 -0.02321 0.00084 -0.01766 -0.01682 2.55604 R15 2.04410 0.00000 -0.00006 -0.00160 -0.00166 2.04244 R16 2.04773 -0.00032 -0.00006 -0.00263 -0.00269 2.04505 R17 2.04715 -0.00276 -0.00001 -0.00713 -0.00714 2.04001 R18 2.04705 -0.00240 0.00003 -0.00502 -0.00499 2.04205 R19 3.90988 0.00105 -0.00006 0.00304 0.00296 3.91284 R20 2.72929 0.00117 -0.00003 -0.00040 -0.00043 2.72886 A1 2.08118 0.00385 0.00011 0.01070 0.00586 2.08703 A2 2.11683 -0.00403 -0.00001 -0.03745 -0.04063 2.07621 A3 2.07534 -0.00016 -0.00018 0.00804 0.00646 2.08180 A4 2.05152 0.00416 0.00023 0.02026 0.02074 2.07227 A5 2.12326 -0.00281 -0.00020 -0.02260 -0.02289 2.10037 A6 1.11372 -0.00228 -0.00093 -0.03428 -0.03469 1.07903 A7 2.02658 -0.00158 -0.00015 -0.00790 -0.00904 2.01754 A8 1.89511 0.00348 0.00071 0.04292 0.04335 1.93845 A9 2.04216 -0.00022 0.00035 0.00790 0.00821 2.05037 A10 2.08839 -0.00366 0.00024 -0.01558 -0.01804 2.07036 A11 2.02511 0.00766 0.00037 0.06214 0.06209 2.08721 A12 2.16682 -0.00386 -0.00062 -0.03844 -0.04162 2.12520 A13 2.02331 0.00271 0.00052 0.03214 0.03291 2.05621 A14 2.20202 -0.00222 -0.00095 -0.03731 -0.03749 2.16453 A15 1.31250 0.00138 0.00016 0.01200 0.01147 1.32397 A16 1.99900 -0.00036 0.00053 0.01351 0.01329 2.01229 A17 2.01341 -0.00362 -0.00053 -0.04983 -0.05009 1.96332 A18 1.73083 0.00133 -0.00022 0.00366 0.00385 1.73467 A19 2.03734 -0.00415 0.00069 -0.01042 -0.00978 2.02756 A20 2.09192 -0.00091 -0.00057 -0.00697 -0.00752 2.08440 A21 2.15381 0.00506 -0.00011 0.01743 0.01734 2.17115 A22 2.05421 0.00163 0.00034 -0.00237 -0.00233 2.05188 A23 2.10688 -0.00473 -0.00017 -0.00769 -0.00773 2.09915 A24 2.12185 0.00310 -0.00017 0.01010 0.01009 2.13194 A25 2.15859 0.00038 -0.00005 0.00108 0.00095 2.15954 A26 2.15693 -0.00015 -0.00001 -0.00142 -0.00150 2.15544 A27 1.96743 -0.00021 0.00006 0.00079 0.00078 1.96820 A28 2.16866 -0.00115 0.00003 -0.00566 -0.00563 2.16303 A29 2.15829 -0.00094 0.00008 -0.00262 -0.00254 2.15575 A30 1.95619 0.00210 -0.00010 0.00825 0.00815 1.96434 A31 2.01364 -0.00105 -0.00027 -0.00477 -0.00511 2.00853 A32 1.53940 0.00135 0.00047 0.01114 0.01078 1.55019 A33 2.36014 0.00220 0.00007 0.01507 0.01567 2.37581 A34 2.22442 -0.00173 -0.00048 -0.01870 -0.01888 2.20554 D1 0.06789 -0.00126 -0.00108 -0.07352 -0.07571 -0.00782 D2 2.76941 -0.00219 -0.00140 -0.10110 -0.10515 2.66426 D3 -1.64741 -0.00266 -0.00141 -0.10105 -0.10340 -1.75081 D4 -2.92542 0.00160 0.00213 0.06987 0.07212 -2.85331 D5 -0.22391 0.00068 0.00180 0.04229 0.04268 -0.18123 D6 1.64246 0.00020 0.00179 0.04234 0.04443 1.68689 D7 0.19357 -0.00096 0.00086 -0.02927 -0.03141 0.16216 D8 -3.02590 0.00074 0.00081 0.07930 0.07734 -2.94857 D9 -3.09944 -0.00319 -0.00242 -0.17136 -0.17426 3.00948 D10 -0.03573 -0.00148 -0.00247 -0.06279 -0.06551 -0.10124 D11 0.27815 -0.00137 -0.00003 -0.01154 -0.01154 0.26661 D12 -2.84790 -0.00133 -0.00049 -0.01482 -0.01473 -2.86263 D13 2.98556 -0.00091 -0.00027 -0.03200 -0.03287 2.95269 D14 -0.14049 -0.00088 -0.00072 -0.03528 -0.03606 -0.17655 D15 -1.02165 0.00255 0.00101 0.03470 0.03505 -0.98660 D16 2.13548 0.00259 0.00055 0.03142 0.03186 2.16734 D17 -1.36557 0.00377 -0.00019 0.01814 0.01818 -1.34739 D18 2.95883 0.00082 -0.00006 0.01778 0.01845 2.97729 D19 0.62301 -0.00022 -0.00082 -0.02229 -0.02343 0.59958 D20 3.00705 0.00179 0.00216 0.07696 0.08021 3.08726 D21 0.24920 0.00134 0.00168 0.04630 0.04783 0.29703 D22 -1.33263 -0.00192 0.00159 0.02338 0.02594 -1.30669 D23 -0.21633 0.00362 0.00215 0.19242 0.19387 -0.02246 D24 -2.97419 0.00317 0.00168 0.16176 0.16149 -2.81269 D25 1.72717 -0.00009 0.00158 0.13883 0.13960 1.86678 D26 -0.19294 -0.00036 -0.00010 -0.00463 -0.00363 -0.19657 D27 2.97158 -0.00050 -0.00013 -0.00626 -0.00513 2.96644 D28 -2.95539 -0.00140 -0.00057 -0.03865 -0.03937 -2.99475 D29 0.20912 -0.00154 -0.00060 -0.04028 -0.04087 0.16826 D30 1.17394 0.00227 -0.00007 0.01233 0.01201 1.18595 D31 -1.94473 0.00213 -0.00010 0.01070 0.01051 -1.93422 D32 1.00191 -0.00445 -0.00035 -0.05493 -0.05492 0.94699 D33 -2.72755 -0.00239 -0.00040 -0.05129 -0.05102 -2.77856 D34 2.95735 -0.00054 0.00036 -0.00975 -0.01003 2.94732 D35 -0.77211 0.00152 0.00031 -0.00611 -0.00612 -0.77823 D36 -1.18226 -0.00189 0.00058 -0.01571 -0.01569 -1.19795 D37 1.37146 0.00018 0.00054 -0.01207 -0.01178 1.35968 D38 -0.07946 0.00031 -0.00070 -0.01002 -0.00966 -0.08912 D39 3.03901 0.00034 -0.00067 -0.00862 -0.00838 3.03063 D40 3.04599 0.00021 -0.00024 -0.00686 -0.00655 3.03944 D41 -0.11873 0.00024 -0.00021 -0.00547 -0.00527 -0.12400 D42 0.01463 -0.00052 0.00009 -0.01088 -0.01106 0.00357 D43 -3.10186 -0.00129 -0.00011 -0.03481 -0.03520 -3.13706 D44 -3.11033 -0.00039 -0.00042 -0.01411 -0.01425 -3.12459 D45 0.05636 -0.00116 -0.00062 -0.03804 -0.03839 0.01797 D46 3.12984 -0.00042 -0.00017 -0.01397 -0.01422 3.11562 D47 0.00050 -0.00032 -0.00020 -0.01179 -0.01207 -0.01157 D48 0.01207 -0.00054 -0.00020 -0.01549 -0.01561 -0.00354 D49 -3.11727 -0.00044 -0.00024 -0.01330 -0.01346 -3.13073 D50 0.37302 0.00186 0.00019 0.02528 0.02580 0.39882 D51 -2.25418 -0.00189 -0.00003 0.00551 0.00587 -2.24831 Item Value Threshold Converged? Maximum Force 0.023206 0.000450 NO RMS Force 0.004404 0.000300 NO Maximum Displacement 0.221597 0.001800 NO RMS Displacement 0.044568 0.001200 NO Predicted change in Energy=-7.418260D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.331518 1.340701 -0.299787 2 1 0 3.256115 0.798043 -0.093154 3 6 0 1.036206 0.567919 -0.502602 4 1 0 1.060919 -0.534647 -0.443290 5 6 0 2.274196 2.723022 -0.022706 6 1 0 3.185332 3.235020 0.240801 7 6 0 1.048471 3.380793 -0.058962 8 1 0 1.029675 4.448122 0.213082 9 6 0 -0.280330 1.202909 -0.184360 10 6 0 -0.272010 2.688205 -0.014064 11 6 0 -1.367530 0.433453 -0.056508 12 1 0 -1.358333 -0.641647 -0.167123 13 6 0 -1.410217 3.400280 0.150123 14 1 0 -2.397164 2.963251 0.167961 15 1 0 -2.351838 0.822965 0.168346 16 1 0 -1.430585 4.474537 0.265326 17 8 0 1.756867 1.053019 -1.703114 18 16 0 1.532723 3.071755 -2.105340 19 8 0 1.141879 3.655232 -3.367113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091812 0.000000 3 C 1.521894 2.269053 0.000000 4 H 2.269790 2.591822 1.104437 0.000000 5 C 1.410982 2.162099 2.531281 3.501619 0.000000 6 H 2.147015 2.460771 3.504970 4.380810 1.077843 7 C 2.422021 3.397862 2.847670 3.934277 1.391539 8 H 3.407917 4.286478 3.945658 5.025912 2.140187 9 C 2.618027 3.560713 1.495913 2.210225 2.976992 10 C 2.945465 4.003328 2.538840 3.513931 2.546459 11 C 3.816444 4.638143 2.448475 2.642760 4.301795 12 H 4.190741 4.834388 2.703592 2.437313 4.953495 13 C 4.294749 5.348409 3.799118 4.684261 3.750126 14 H 5.021145 6.059363 4.239729 4.956537 4.681418 15 H 4.735085 5.614102 3.463244 3.723455 5.004689 16 H 4.928865 5.967435 4.683635 5.639296 4.108062 17 O 1.543474 2.214662 1.481859 2.142939 2.424935 18 S 2.625765 3.491238 3.014049 3.998893 2.238027 19 O 4.022534 4.832425 4.212848 5.109832 3.651878 6 7 8 9 10 6 H 0.000000 7 C 2.162703 0.000000 8 H 2.473710 1.101613 0.000000 9 C 4.039932 2.554333 3.522142 0.000000 10 C 3.509583 1.491765 2.200747 1.495050 0.000000 11 C 5.354038 3.811021 4.683679 1.338063 2.507165 12 H 5.986638 4.688755 5.634970 2.136533 3.505915 13 C 4.599413 2.467639 2.656127 2.493384 1.352598 14 H 5.589582 3.478252 3.734984 2.775594 2.150596 15 H 6.040158 4.261016 4.957661 2.135393 2.799657 16 H 4.779508 2.728948 2.460957 3.496978 2.147402 17 O 3.252759 2.936596 3.965771 2.545438 3.105329 18 S 2.874396 2.125481 2.742723 3.235724 2.788836 19 O 4.167652 3.320829 3.668660 4.262216 3.765257 11 12 13 14 15 11 C 0.000000 12 H 1.080814 0.000000 13 C 2.974320 4.054690 0.000000 14 H 2.740513 3.766529 1.079526 0.000000 15 H 1.082193 1.801299 2.744000 2.140767 0.000000 16 H 4.054370 5.134936 1.080609 1.796591 3.767240 17 O 3.585671 3.864665 4.355978 4.940232 4.520702 18 S 4.423779 5.089621 3.722357 4.541331 5.031553 19 O 5.257100 5.912205 4.353062 5.049793 5.720775 16 17 18 19 16 H 0.000000 17 O 5.073598 0.000000 18 S 4.045869 2.070585 0.000000 19 O 4.525865 3.149383 1.444048 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 -0.354058 -1.662508 -0.825225 2 1 0 -0.650863 -2.648841 -1.187313 3 6 0 0.769459 -1.543352 0.194418 4 1 0 1.259420 -2.465255 0.554714 5 6 0 -0.749541 -0.520160 -1.552895 6 1 0 -1.457380 -0.639621 -2.356909 7 6 0 -0.194116 0.717709 -1.243759 8 1 0 -0.484194 1.580585 -1.864124 9 6 0 1.600363 -0.301242 0.261632 10 6 0 1.053807 0.896805 -0.446278 11 6 0 2.765185 -0.324314 0.919712 12 1 0 3.157349 -1.201162 1.415196 13 6 0 1.638878 2.113228 -0.359509 14 1 0 2.528014 2.314393 0.218720 15 1 0 3.415557 0.535592 1.013086 16 1 0 1.257517 2.995359 -0.853596 17 8 0 -0.628011 -1.458228 0.679943 18 16 0 -1.567186 0.355086 0.337650 19 8 0 -2.263278 1.157050 1.316213 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4356351 0.9928893 0.8235985 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 347.0096784341 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Exo_extra\init_exo_xtra.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 -0.002731 -0.000780 -0.008020 Ang= -0.97 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) = 0.702688270560E-01 A.U. after 20 cycles NFock= 19 Conv=0.82D-08 -V/T= 1.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002891932 -0.040849444 -0.005585106 2 1 0.000489679 -0.002995537 -0.003262621 3 6 0.001168167 -0.000932414 0.004242148 4 1 0.000019779 0.003539118 -0.001371109 5 6 0.007787947 0.029912173 0.010334398 6 1 0.003371990 0.003617584 0.002528694 7 6 -0.017751367 0.002133745 -0.008208635 8 1 -0.001907905 -0.001716348 -0.002968456 9 6 0.004763682 0.008016377 -0.001217278 10 6 -0.005992235 0.002932385 0.001361238 11 6 0.000242135 0.001344384 0.000577252 12 1 -0.000162862 -0.000125611 -0.000672848 13 6 0.011852064 -0.006948856 -0.001409895 14 1 0.000646687 -0.000527229 -0.000205521 15 1 0.000016669 0.000146127 0.000508022 16 1 0.000748467 -0.000682823 0.000065262 17 8 -0.000677620 -0.002042902 0.000066330 18 16 -0.001009541 0.006772381 0.004961768 19 8 -0.000713804 -0.001593111 0.000256357 ------------------------------------------------------------------- Cartesian Forces: Max 0.040849444 RMS 0.008021626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035132886 RMS 0.004710890 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= -2.59D-03 DEPred=-7.42D-03 R= 3.49D-01 Trust test= 3.49D-01 RLast= 4.97D-01 DXMaxT set to 1.99D+00 ITU= 0 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00249 0.00298 0.00445 0.01150 0.01343 Eigenvalues --- 0.01693 0.01727 0.02409 0.02744 0.02835 Eigenvalues --- 0.02835 0.02838 0.02911 0.03119 0.04098 Eigenvalues --- 0.07314 0.08168 0.10149 0.11291 0.11582 Eigenvalues --- 0.12501 0.13707 0.15059 0.15904 0.15939 Eigenvalues --- 0.16001 0.16002 0.16012 0.18236 0.19106 Eigenvalues --- 0.19722 0.20213 0.22585 0.24958 0.27144 Eigenvalues --- 0.31519 0.32925 0.34427 0.34706 0.34903 Eigenvalues --- 0.36001 0.36020 0.36042 0.36051 0.37956 Eigenvalues --- 0.39409 0.40948 0.46395 0.57164 0.63855 Eigenvalues --- 1.16747 RFO step: Lambda=-5.97763887D-03 EMin= 2.49305676D-03 Quartic linear search produced a step of -0.35957. Iteration 1 RMS(Cart)= 0.03900703 RMS(Int)= 0.00095362 Iteration 2 RMS(Cart)= 0.00096190 RMS(Int)= 0.00030619 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00030619 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06323 0.00129 -0.00042 0.00357 0.00315 2.06637 R2 2.87596 -0.00779 -0.02337 0.02354 0.00008 2.87604 R3 2.66637 0.03513 0.05222 0.07523 0.12731 2.79368 R4 2.08708 -0.00361 0.00429 -0.01493 -0.01064 2.07644 R5 2.82687 -0.00203 -0.00392 -0.00127 -0.00512 2.82175 R6 2.80031 0.00101 -0.01828 0.04053 0.02222 2.82253 R7 2.03683 0.00519 0.00191 0.00487 0.00678 2.04361 R8 2.62963 0.01107 0.01163 -0.00250 0.00906 2.63868 R9 2.08175 -0.00236 0.00728 -0.02322 -0.01594 2.06581 R10 2.81903 -0.00877 -0.01083 -0.01945 -0.03017 2.78885 R11 4.01658 -0.00522 0.02040 -0.10068 -0.08027 3.93631 R12 2.82524 -0.00698 -0.01879 -0.01608 -0.03466 2.79058 R13 2.52857 -0.00082 -0.00144 0.00570 0.00426 2.53283 R14 2.55604 -0.01563 0.00605 -0.04881 -0.04277 2.51327 R15 2.04244 0.00019 0.00060 -0.00020 0.00039 2.04283 R16 2.04505 0.00014 0.00097 -0.00117 -0.00020 2.04485 R17 2.04001 -0.00038 0.00257 -0.00711 -0.00455 2.03546 R18 2.04205 -0.00069 0.00179 -0.00680 -0.00500 2.03705 R19 3.91284 0.00642 -0.00106 0.02137 0.02025 3.93309 R20 2.72886 -0.00067 0.00016 -0.00626 -0.00610 2.72275 A1 2.08703 -0.00071 -0.00211 0.01989 0.01869 2.10573 A2 2.07621 0.00557 0.01461 -0.00095 0.01404 2.09025 A3 2.08180 -0.00466 -0.00232 -0.01750 -0.01928 2.06253 A4 2.07227 -0.00300 -0.00746 0.01643 0.00873 2.08100 A5 2.10037 0.00240 0.00823 -0.01732 -0.00902 2.09135 A6 1.07903 0.00052 0.01247 -0.02143 -0.00887 1.07016 A7 2.01754 0.00120 0.00325 -0.00096 0.00270 2.02025 A8 1.93845 0.00117 -0.01559 0.03074 0.01519 1.95365 A9 2.05037 -0.00331 -0.00295 -0.01055 -0.01371 2.03666 A10 2.07036 0.00508 0.00649 0.00111 0.00695 2.07731 A11 2.08721 -0.00680 -0.02233 0.01345 -0.00941 2.07780 A12 2.12520 0.00175 0.01497 -0.01817 -0.00390 2.12129 A13 2.05621 -0.00042 -0.01183 0.02999 0.01813 2.07435 A14 2.16453 0.00039 0.01348 -0.02762 -0.01423 2.15030 A15 1.32397 0.00120 -0.00412 0.01974 0.01581 1.33978 A16 2.01229 0.00002 -0.00478 0.00422 -0.00053 2.01176 A17 1.96332 0.00016 0.01801 -0.04164 -0.02392 1.93940 A18 1.73467 -0.00119 -0.00138 -0.00225 -0.00354 1.73113 A19 2.02756 0.00496 0.00352 0.01446 0.01797 2.04553 A20 2.08440 -0.00086 0.00270 -0.01369 -0.01102 2.07337 A21 2.17115 -0.00409 -0.00624 -0.00060 -0.00687 2.16428 A22 2.05188 0.00331 0.00084 0.02633 0.02729 2.07917 A23 2.09915 -0.00176 0.00278 -0.02866 -0.02594 2.07321 A24 2.13194 -0.00156 -0.00363 0.00221 -0.00150 2.13044 A25 2.15954 0.00016 -0.00034 0.00206 0.00174 2.16128 A26 2.15544 -0.00024 0.00054 -0.00246 -0.00190 2.15354 A27 1.96820 0.00008 -0.00028 0.00041 0.00015 1.96836 A28 2.16303 -0.00055 0.00202 -0.00717 -0.00514 2.15788 A29 2.15575 -0.00046 0.00091 -0.00648 -0.00557 2.15018 A30 1.96434 0.00101 -0.00293 0.01360 0.01067 1.97501 A31 2.00853 -0.00234 0.00184 -0.00943 -0.00758 2.00095 A32 1.55019 0.00320 -0.00388 0.02186 0.01790 1.56809 A33 2.37581 -0.00129 -0.00564 -0.01832 -0.02415 2.35167 A34 2.20554 -0.00391 0.00679 -0.02262 -0.01631 2.18923 D1 -0.00782 0.00120 0.02722 0.00800 0.03574 0.02792 D2 2.66426 0.00290 0.03781 0.00349 0.04227 2.70652 D3 -1.75081 -0.00182 0.03718 -0.01238 0.02514 -1.72568 D4 -2.85331 -0.00049 -0.02593 0.00276 -0.02294 -2.87624 D5 -0.18123 0.00121 -0.01535 -0.00174 -0.01641 -0.19764 D6 1.68689 -0.00352 -0.01597 -0.01761 -0.03354 1.65335 D7 0.16216 -0.00076 0.01130 -0.15845 -0.14636 0.01580 D8 -2.94857 -0.00188 -0.02781 -0.02762 -0.05426 -3.00282 D9 3.00948 -0.00014 0.06266 -0.14967 -0.08735 2.92213 D10 -0.10124 -0.00125 0.02355 -0.01884 0.00475 -0.09649 D11 0.26661 0.00126 0.00415 0.01165 0.01620 0.28281 D12 -2.86263 0.00049 0.00529 -0.00281 0.00255 -2.86008 D13 2.95269 0.00181 0.01182 0.01193 0.02421 2.97690 D14 -0.17655 0.00104 0.01297 -0.00253 0.01055 -0.16600 D15 -0.98660 0.00125 -0.01260 0.04846 0.03600 -0.95060 D16 2.16734 0.00048 -0.01146 0.03400 0.02235 2.18969 D17 -1.34739 -0.00638 -0.00654 -0.02899 -0.03585 -1.38324 D18 2.97729 -0.00254 -0.00664 -0.03073 -0.03769 2.93959 D19 0.59958 -0.00213 0.00842 -0.05308 -0.04432 0.55526 D20 3.08726 0.00132 -0.02884 0.05325 0.02391 3.11117 D21 0.29703 0.00136 -0.01720 0.02935 0.01201 0.30904 D22 -1.30669 0.00211 -0.00933 0.01260 0.00285 -1.30384 D23 -0.02246 0.00011 -0.06971 0.18795 0.11822 0.09577 D24 -2.81269 0.00016 -0.05807 0.16406 0.10633 -2.70636 D25 1.86678 0.00090 -0.05020 0.14731 0.09717 1.96394 D26 -0.19657 -0.00164 0.00131 -0.02157 -0.02080 -0.21737 D27 2.96644 -0.00106 0.00185 -0.01537 -0.01400 2.95244 D28 -2.99475 -0.00152 0.01415 -0.04982 -0.03584 -3.03059 D29 0.16826 -0.00093 0.01469 -0.04362 -0.02904 0.13921 D30 1.18595 -0.00095 -0.00432 -0.00031 -0.00473 1.18123 D31 -1.93422 -0.00037 -0.00378 0.00589 0.00206 -1.93216 D32 0.94699 0.00424 0.01975 -0.02152 -0.00169 0.94529 D33 -2.77856 -0.00004 0.01834 -0.05677 -0.03832 -2.81688 D34 2.94732 0.00418 0.00360 0.02140 0.02498 2.97230 D35 -0.77823 -0.00010 0.00220 -0.01385 -0.01165 -0.78988 D36 -1.19795 0.00357 0.00564 0.00587 0.01170 -1.18625 D37 1.35968 -0.00071 0.00424 -0.02938 -0.02492 1.33476 D38 -0.08912 -0.00028 0.00347 -0.00088 0.00222 -0.08690 D39 3.03063 -0.00088 0.00301 -0.00760 -0.00511 3.02552 D40 3.03944 0.00056 0.00236 0.01429 0.01663 3.05607 D41 -0.12400 -0.00004 0.00190 0.00757 0.00931 -0.11470 D42 0.00357 -0.00012 0.00398 -0.01144 -0.00738 -0.00381 D43 -3.13706 0.00004 0.01266 -0.02679 -0.01406 3.13207 D44 -3.12459 -0.00103 0.00513 -0.02727 -0.02222 3.13638 D45 0.01797 -0.00087 0.01380 -0.04262 -0.02889 -0.01092 D46 3.11562 -0.00036 0.00511 -0.01784 -0.01270 3.10292 D47 -0.01157 -0.00043 0.00434 -0.01400 -0.00963 -0.02120 D48 -0.00354 0.00019 0.00561 -0.01163 -0.00605 -0.00959 D49 -3.13073 0.00011 0.00484 -0.00779 -0.00298 -3.13371 D50 0.39882 -0.00226 -0.00928 0.02819 0.01913 0.41795 D51 -2.24831 0.00040 -0.00211 0.05824 0.05629 -2.19202 Item Value Threshold Converged? Maximum Force 0.035133 0.000450 NO RMS Force 0.004711 0.000300 NO Maximum Displacement 0.179046 0.001800 NO RMS Displacement 0.038937 0.001200 NO Predicted change in Energy=-4.735053D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.340790 1.301234 -0.291412 2 1 0 3.275414 0.759439 -0.122208 3 6 0 1.034853 0.548558 -0.501890 4 1 0 1.034818 -0.549284 -0.455868 5 6 0 2.273662 2.752306 -0.016821 6 1 0 3.160464 3.261146 0.335548 7 6 0 1.036492 3.397014 -0.075984 8 1 0 0.986144 4.464150 0.155805 9 6 0 -0.264278 1.211350 -0.181539 10 6 0 -0.252062 2.679500 -0.023234 11 6 0 -1.362386 0.453064 -0.056589 12 1 0 -1.369008 -0.621137 -0.177646 13 6 0 -1.370388 3.382100 0.133331 14 1 0 -2.353829 2.942980 0.147737 15 1 0 -2.338761 0.853786 0.182209 16 1 0 -1.383213 4.454356 0.243341 17 8 0 1.770251 1.056828 -1.698447 18 16 0 1.508528 3.085896 -2.080803 19 8 0 1.058403 3.649646 -3.328014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093478 0.000000 3 C 1.521937 2.282267 0.000000 4 H 2.270908 2.616172 1.098807 0.000000 5 C 1.478349 2.232964 2.574188 3.553589 0.000000 6 H 2.214995 2.545838 3.546499 4.434421 1.081434 7 C 2.477881 3.460015 2.880121 3.964540 1.396331 8 H 3.469742 4.363820 3.970742 5.050845 2.148933 9 C 2.608933 3.568916 1.493204 2.205162 2.973688 10 C 2.948630 4.017401 2.534990 3.502611 2.526782 11 C 3.806316 4.648371 2.440116 2.628823 4.302202 12 H 4.179839 4.845587 2.692929 2.420940 4.967397 13 C 4.275892 5.341079 3.770630 4.646284 3.701120 14 H 4.992757 6.043930 4.199813 4.903384 4.634341 15 H 4.724693 5.623213 3.455782 3.709014 4.991838 16 H 4.908802 5.957250 4.653780 5.601087 4.041954 17 O 1.537854 2.199655 1.493618 2.159736 2.440479 18 S 2.660752 3.517155 3.025792 4.009906 2.226373 19 O 4.047284 4.852384 4.195745 5.087317 3.639516 6 7 8 9 10 6 H 0.000000 7 C 2.167735 0.000000 8 H 2.491424 1.093179 0.000000 9 C 4.024662 2.545638 3.501152 0.000000 10 C 3.480283 1.475798 2.179491 1.476711 0.000000 11 C 5.338096 3.797609 4.652904 1.340317 2.488162 12 H 5.987621 4.684261 5.614096 2.139732 3.487925 13 C 4.536975 2.416011 2.593180 2.456579 1.329967 14 H 5.526656 3.427897 3.670074 2.733713 2.125106 15 H 6.005029 4.234030 4.908199 2.136269 2.780244 16 H 4.698643 2.659871 2.370993 3.456823 2.121480 17 O 3.305881 2.940622 3.957641 2.542478 3.086933 18 S 2.932296 2.083005 2.678597 3.203743 2.738325 19 O 4.241613 3.261901 3.578496 4.194649 3.685115 11 12 13 14 15 11 C 0.000000 12 H 1.081021 0.000000 13 C 2.935198 4.015298 0.000000 14 H 2.687822 3.711964 1.077121 0.000000 15 H 1.082087 1.801476 2.707861 2.089533 0.000000 16 H 4.012571 5.092942 1.077960 1.798748 3.725710 17 O 3.587986 3.870833 4.315776 4.896325 4.523502 18 S 4.389919 5.064022 3.643938 4.461459 4.990508 19 O 5.174995 5.835815 4.236923 4.921743 5.628430 16 17 18 19 16 H 0.000000 17 O 5.025741 0.000000 18 S 3.954300 2.081301 0.000000 19 O 4.400412 3.144030 1.440820 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 -0.315193 -1.720829 -0.795646 2 1 0 -0.621967 -2.719688 -1.117926 3 6 0 0.808118 -1.542777 0.215671 4 1 0 1.328620 -2.430315 0.601326 5 6 0 -0.767308 -0.534305 -1.552793 6 1 0 -1.410808 -0.673315 -2.410745 7 6 0 -0.235520 0.716731 -1.233653 8 1 0 -0.550475 1.587572 -1.814584 9 6 0 1.588913 -0.270250 0.242011 10 6 0 1.008571 0.892417 -0.459475 11 6 0 2.760431 -0.244967 0.892670 12 1 0 3.180494 -1.096610 1.409251 13 6 0 1.553911 2.103434 -0.389793 14 1 0 2.439949 2.326890 0.180465 15 1 0 3.390009 0.633136 0.951652 16 1 0 1.141934 2.965802 -0.888386 17 8 0 -0.605059 -1.472855 0.694146 18 16 0 -1.553900 0.344530 0.335502 19 8 0 -2.200802 1.160019 1.331724 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4296721 1.0154838 0.8362831 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 347.7734150180 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Exo_extra\init_exo_xtra.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999930 0.006356 -0.005696 -0.008170 Ang= 1.35 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) = 0.680666955239E-01 A.U. after 19 cycles NFock= 18 Conv=0.57D-08 -V/T= 1.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006449430 0.010622627 -0.004557391 2 1 -0.002663606 0.001367032 -0.000489235 3 6 0.008188510 0.006069062 0.002002865 4 1 0.000978075 0.001557581 -0.002160366 5 6 0.012059109 -0.015910086 0.005505768 6 1 0.000686376 -0.001373545 -0.002241784 7 6 -0.001855249 -0.004317743 -0.012429492 8 1 0.000241308 0.002433156 0.000441518 9 6 0.001809707 -0.006385689 -0.002996878 10 6 0.007437849 -0.004701791 0.000835565 11 6 0.000884268 0.000496054 0.001133191 12 1 -0.000063874 0.000094156 -0.000370496 13 6 -0.015611246 0.007958875 0.002297771 14 1 -0.002674063 0.000256477 0.000353874 15 1 -0.000304184 0.000086132 0.000067364 16 1 -0.001423244 0.002008032 0.000463919 17 8 -0.002931724 -0.003800508 0.007170037 18 16 0.001841881 0.004070036 0.006246318 19 8 -0.000150463 -0.000529857 -0.001272549 ------------------------------------------------------------------- Cartesian Forces: Max 0.015910086 RMS 0.005154416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022339896 RMS 0.003463832 Search for a local minimum. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -2.20D-03 DEPred=-4.74D-03 R= 4.65D-01 Trust test= 4.65D-01 RLast= 3.56D-01 DXMaxT set to 1.99D+00 ITU= 0 0 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00274 0.00330 0.00448 0.01150 0.01401 Eigenvalues --- 0.01689 0.01725 0.02422 0.02778 0.02835 Eigenvalues --- 0.02836 0.02837 0.02906 0.03173 0.04161 Eigenvalues --- 0.07712 0.08175 0.10110 0.11228 0.11362 Eigenvalues --- 0.12583 0.13524 0.15369 0.15734 0.15953 Eigenvalues --- 0.16000 0.16001 0.16059 0.17970 0.19085 Eigenvalues --- 0.19916 0.22181 0.22714 0.25019 0.27558 Eigenvalues --- 0.30310 0.32385 0.34425 0.34690 0.34850 Eigenvalues --- 0.35191 0.36003 0.36033 0.36049 0.36270 Eigenvalues --- 0.39073 0.42207 0.52105 0.61092 0.67931 Eigenvalues --- 1.16751 RFO step: Lambda=-2.74485104D-03 EMin= 2.74409195D-03 Quartic linear search produced a step of -0.32979. Iteration 1 RMS(Cart)= 0.04363235 RMS(Int)= 0.00149812 Iteration 2 RMS(Cart)= 0.00137933 RMS(Int)= 0.00089555 Iteration 3 RMS(Cart)= 0.00000120 RMS(Int)= 0.00089555 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00089555 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06637 -0.00303 -0.00104 -0.00567 -0.00670 2.05967 R2 2.87604 -0.00652 -0.00003 -0.02403 -0.02423 2.85181 R3 2.79368 -0.01319 -0.04198 0.02309 -0.01826 2.77542 R4 2.07644 -0.00165 0.00351 -0.00691 -0.00340 2.07304 R5 2.82175 -0.00091 0.00169 -0.00384 -0.00249 2.81926 R6 2.82253 -0.00808 -0.00733 -0.00775 -0.01540 2.80713 R7 2.04361 -0.00081 -0.00224 0.00084 -0.00140 2.04222 R8 2.63868 0.01051 -0.00299 0.04488 0.04263 2.68131 R9 2.06581 0.00246 0.00526 0.00066 0.00592 2.07173 R10 2.78885 0.00746 0.00995 -0.00478 0.00548 2.79434 R11 3.93631 -0.00550 0.02647 -0.02370 0.00289 3.93920 R12 2.79058 0.00361 0.01143 0.00136 0.01282 2.80340 R13 2.53283 -0.00073 -0.00140 0.00024 -0.00116 2.53167 R14 2.51327 0.02234 0.01410 0.00241 0.01652 2.52979 R15 2.04283 -0.00005 -0.00013 0.00041 0.00028 2.04312 R16 2.04485 0.00032 0.00007 0.00083 0.00089 2.04574 R17 2.03546 0.00234 0.00150 0.00278 0.00427 2.03974 R18 2.03705 0.00206 0.00165 0.00195 0.00360 2.04065 R19 3.93309 -0.00031 -0.00668 0.01630 0.00891 3.94200 R20 2.72275 0.00094 0.00201 0.00158 0.00360 2.72635 A1 2.10573 -0.00217 -0.00616 -0.00709 -0.01317 2.09255 A2 2.09025 -0.00186 -0.00463 0.00503 -0.00020 2.09005 A3 2.06253 0.00385 0.00636 -0.00911 -0.00419 2.05833 A4 2.08100 -0.00123 -0.00288 -0.00458 -0.00739 2.07360 A5 2.09135 0.00310 0.00297 0.02687 0.02883 2.12018 A6 1.07016 -0.00301 0.00293 -0.00858 -0.00556 1.06460 A7 2.02025 -0.00102 -0.00089 0.00055 -0.00071 2.01953 A8 1.95365 -0.00145 -0.00501 -0.01887 -0.02390 1.92975 A9 2.03666 0.00281 0.00452 -0.01239 -0.00834 2.02831 A10 2.07731 -0.00061 -0.00229 0.01409 0.00729 2.08459 A11 2.07780 -0.00241 0.00310 -0.02412 -0.02477 2.05303 A12 2.12129 0.00315 0.00129 0.02619 0.02297 2.14426 A13 2.07435 0.00019 -0.00598 -0.00373 -0.00979 2.06456 A14 2.15030 0.00131 0.00469 0.01033 0.01443 2.16473 A15 1.33978 -0.00236 -0.00521 0.00955 0.00474 1.34452 A16 2.01176 -0.00167 0.00017 -0.01627 -0.01612 1.99565 A17 1.93940 -0.00122 0.00789 -0.01277 -0.00482 1.93458 A18 1.73113 0.00437 0.00117 0.03519 0.03589 1.76702 A19 2.04553 0.00025 -0.00593 0.00259 -0.00415 2.04137 A20 2.07337 0.00038 0.00364 0.00542 0.00941 2.08278 A21 2.16428 -0.00063 0.00227 -0.00800 -0.00536 2.15892 A22 2.07917 -0.00614 -0.00900 -0.01637 -0.02534 2.05384 A23 2.07321 0.00540 0.00855 0.01576 0.02421 2.09742 A24 2.13044 0.00074 0.00050 0.00106 0.00145 2.13189 A25 2.16128 -0.00004 -0.00057 0.00129 0.00071 2.16199 A26 2.15354 0.00005 0.00063 -0.00092 -0.00030 2.15324 A27 1.96836 -0.00002 -0.00005 -0.00034 -0.00040 1.96795 A28 2.15788 0.00088 0.00170 0.00018 0.00187 2.15975 A29 2.15018 0.00100 0.00184 0.00192 0.00375 2.15393 A30 1.97501 -0.00188 -0.00352 -0.00203 -0.00555 1.96946 A31 2.00095 0.00181 0.00250 0.01514 0.01616 2.01711 A32 1.56809 -0.00223 -0.00590 -0.00464 -0.01175 1.55634 A33 2.35167 0.00162 0.00796 -0.00242 0.00617 2.35784 A34 2.18923 0.00088 0.00538 -0.00606 0.00026 2.18949 D1 0.02792 -0.00139 -0.01179 -0.00874 -0.02006 0.00786 D2 2.70652 0.00038 -0.01394 0.04621 0.03324 2.73977 D3 -1.72568 0.00124 -0.00829 0.01645 0.00861 -1.71706 D4 -2.87624 -0.00029 0.00757 0.04336 0.05130 -2.82494 D5 -0.19764 0.00148 0.00541 0.09832 0.10460 -0.09303 D6 1.65335 0.00234 0.01106 0.06855 0.07997 1.73332 D7 0.01580 0.00063 0.04827 0.06593 0.11427 0.13006 D8 -3.00282 -0.00080 0.01789 -0.08161 -0.06195 -3.06477 D9 2.92213 -0.00052 0.02881 0.01262 0.04119 2.96332 D10 -0.09649 -0.00194 -0.00157 -0.13492 -0.13502 -0.23151 D11 0.28281 -0.00052 -0.00534 -0.01622 -0.02156 0.26126 D12 -2.86008 -0.00031 -0.00084 -0.00397 -0.00511 -2.86519 D13 2.97690 0.00109 -0.00798 0.03526 0.02817 3.00507 D14 -0.16600 0.00130 -0.00348 0.04751 0.04461 -0.12138 D15 -0.95060 0.00084 -0.01187 -0.00950 -0.02027 -0.97087 D16 2.18969 0.00106 -0.00737 0.00275 -0.00383 2.18587 D17 -1.38324 0.00007 0.01182 0.04152 0.05484 -1.32840 D18 2.93959 0.00151 0.01243 0.04060 0.05408 2.99367 D19 0.55526 0.00165 0.01462 0.07544 0.09050 0.64577 D20 3.11117 0.00070 -0.00788 0.06250 0.05431 -3.11770 D21 0.30904 0.00160 -0.00396 0.09970 0.09591 0.40495 D22 -1.30384 -0.00190 -0.00094 0.05299 0.05193 -1.25191 D23 0.09577 -0.00048 -0.03899 -0.08789 -0.12708 -0.03131 D24 -2.70636 0.00043 -0.03507 -0.05069 -0.08548 -2.79185 D25 1.96394 -0.00308 -0.03205 -0.09740 -0.12946 1.83448 D26 -0.21737 -0.00031 0.00686 -0.01824 -0.01219 -0.22956 D27 2.95244 -0.00034 0.00462 -0.03587 -0.03181 2.92063 D28 -3.03059 0.00026 0.01182 0.01573 0.02710 -3.00349 D29 0.13921 0.00023 0.00958 -0.00190 0.00749 0.14670 D30 1.18123 -0.00028 0.00156 0.01609 0.01776 1.19898 D31 -1.93216 -0.00032 -0.00068 -0.00154 -0.00186 -1.93401 D32 0.94529 -0.00068 0.00056 0.04180 0.04199 0.98728 D33 -2.81688 -0.00050 0.01264 0.01862 0.03107 -2.78581 D34 2.97230 -0.00113 -0.00824 0.04173 0.03331 3.00561 D35 -0.78988 -0.00095 0.00384 0.01855 0.02239 -0.76748 D36 -1.18625 -0.00116 -0.00386 0.03696 0.03261 -1.15364 D37 1.33476 -0.00098 0.00822 0.01379 0.02169 1.35645 D38 -0.08690 0.00056 -0.00073 -0.02104 -0.02170 -0.10860 D39 3.02552 0.00066 0.00169 -0.00257 -0.00130 3.02421 D40 3.05607 0.00033 -0.00549 -0.03400 -0.03894 3.01713 D41 -0.11470 0.00044 -0.00307 -0.01553 -0.01855 -0.13325 D42 -0.00381 -0.00044 0.00244 -0.02011 -0.01746 -0.02127 D43 3.13207 -0.00011 0.00464 -0.01220 -0.00735 3.12472 D44 3.13638 -0.00021 0.00733 -0.00695 0.00016 3.13654 D45 -0.01092 0.00012 0.00953 0.00095 0.01026 -0.00065 D46 3.10292 0.00010 0.00419 0.01142 0.01561 3.11853 D47 -0.02120 -0.00018 0.00318 0.00550 0.00867 -0.01253 D48 -0.00959 0.00017 0.00199 -0.00647 -0.00448 -0.01407 D49 -3.13371 -0.00010 0.00098 -0.01240 -0.01141 3.13806 D50 0.41795 -0.00079 -0.00631 -0.08458 -0.09064 0.32731 D51 -2.19202 -0.00151 -0.01857 -0.06664 -0.08523 -2.27725 Item Value Threshold Converged? Maximum Force 0.022340 0.000450 NO RMS Force 0.003464 0.000300 NO Maximum Displacement 0.250501 0.001800 NO RMS Displacement 0.043486 0.001200 NO Predicted change in Energy=-2.088596D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.337931 1.307288 -0.335173 2 1 0 3.266878 0.753193 -0.201069 3 6 0 1.034088 0.563380 -0.490151 4 1 0 1.043913 -0.533090 -0.457280 5 6 0 2.279727 2.730212 0.023912 6 1 0 3.187904 3.245119 0.303174 7 6 0 1.024550 3.383888 -0.078469 8 1 0 0.973381 4.451599 0.164987 9 6 0 -0.273322 1.208685 -0.173947 10 6 0 -0.278144 2.685601 -0.034459 11 6 0 -1.361447 0.443525 -0.014842 12 1 0 -1.362119 -0.632497 -0.120236 13 6 0 -1.410721 3.383152 0.116632 14 1 0 -2.392663 2.935389 0.135761 15 1 0 -2.338173 0.840867 0.230225 16 1 0 -1.437725 4.457421 0.223069 17 8 0 1.731577 1.055273 -1.705950 18 16 0 1.569293 3.102709 -2.070824 19 8 0 1.190962 3.701218 -3.327845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089930 0.000000 3 C 1.509114 2.259413 0.000000 4 H 2.253084 2.581035 1.097007 0.000000 5 C 1.468687 2.221191 2.551673 3.522488 0.000000 6 H 2.210233 2.543657 3.529874 4.410199 1.080695 7 C 2.470452 3.458847 2.850410 3.935300 1.418888 8 H 3.463935 4.367188 3.943493 5.023875 2.165552 9 C 2.618083 3.569485 1.491886 2.202083 2.978633 10 C 2.972208 4.040933 2.536420 3.505222 2.558926 11 C 3.812362 4.642410 2.445173 2.633493 4.299836 12 H 4.183220 4.832627 2.703473 2.431557 4.958995 13 C 4.308797 5.375644 3.781056 4.657419 3.748911 14 H 5.025039 6.075018 4.214358 4.918547 4.678231 15 H 4.733199 5.622304 3.459492 3.714691 4.993715 16 H 4.948793 6.002874 4.667129 5.614856 4.103945 17 O 1.519936 2.170960 1.485469 2.134235 2.469476 18 S 2.612819 3.449349 3.038612 4.012305 2.243076 19 O 4.000315 4.772526 4.233573 5.117728 3.655480 6 7 8 9 10 6 H 0.000000 7 C 2.201138 0.000000 8 H 2.525629 1.096310 0.000000 9 C 4.044106 2.534777 3.490793 0.000000 10 C 3.527116 1.478700 2.173671 1.483495 0.000000 11 C 5.352258 3.787185 4.642028 1.339702 2.490148 12 H 5.993153 4.672181 5.602137 2.139700 3.491723 13 C 4.604477 2.443074 2.613018 2.471117 1.338707 14 H 5.591663 3.453172 3.691883 2.751188 2.136015 15 H 6.026880 4.227310 4.899799 2.135944 2.777916 16 H 4.782525 2.702998 2.411813 3.473866 2.133143 17 O 3.309516 2.927632 3.950987 2.527883 3.080719 18 S 2.876813 2.084534 2.678333 3.252799 2.780968 19 O 4.168945 3.269072 3.579146 4.278308 3.746484 11 12 13 14 15 11 C 0.000000 12 H 1.081171 0.000000 13 C 2.942978 4.022922 0.000000 14 H 2.701014 3.722548 1.079383 0.000000 15 H 1.082558 1.801751 2.708557 2.097359 0.000000 16 H 4.021665 5.102043 1.079867 1.798920 3.726972 17 O 3.577832 3.864455 4.314495 4.892453 4.511941 18 S 4.459547 5.133199 3.707303 4.538074 5.067450 19 O 5.301259 5.965573 4.328318 5.042364 5.770291 16 17 18 19 16 H 0.000000 17 O 5.033906 0.000000 18 S 4.017381 2.086016 0.000000 19 O 4.482280 3.150211 1.442722 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 -0.347754 -1.692686 -0.776521 2 1 0 -0.674397 -2.688034 -1.077409 3 6 0 0.806549 -1.537994 0.183208 4 1 0 1.306106 -2.439496 0.558923 5 6 0 -0.738964 -0.524521 -1.576139 6 1 0 -1.445436 -0.646818 -2.384744 7 6 0 -0.211115 0.737477 -1.199336 8 1 0 -0.514011 1.620142 -1.774708 9 6 0 1.609383 -0.281830 0.240072 10 6 0 1.033701 0.914869 -0.421186 11 6 0 2.798738 -0.290381 0.856644 12 1 0 3.218965 -1.159579 1.343302 13 6 0 1.598622 2.124484 -0.322026 14 1 0 2.494082 2.323222 0.246939 15 1 0 3.441185 0.578384 0.923290 16 1 0 1.199080 3.008105 -0.797099 17 8 0 -0.581237 -1.454013 0.706290 18 16 0 -1.583820 0.333249 0.316435 19 8 0 -2.291189 1.125961 1.292491 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4549563 0.9947075 0.8173582 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 347.1991735407 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Exo_extra\init_exo_xtra.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 -0.006934 0.003882 0.000789 Ang= -0.92 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) = 0.671058786922E-01 A.U. after 20 cycles NFock= 19 Conv=0.33D-08 -V/T= 1.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000851526 0.006758043 0.011009838 2 1 0.001021896 0.000414499 0.000626370 3 6 -0.003234376 -0.002762718 0.000085021 4 1 -0.000225883 -0.000745313 -0.000244191 5 6 -0.006694904 -0.000539707 -0.011015326 6 1 -0.002425154 -0.001246393 0.002379833 7 6 0.012301767 -0.006663621 -0.008840007 8 1 0.001288833 0.000788418 0.000009928 9 6 0.000598244 -0.000503984 0.000589380 10 6 0.003242125 -0.004339898 0.001722673 11 6 0.000689518 0.000176384 0.000018165 12 1 0.000068439 0.000125167 0.000000170 13 6 -0.003984599 0.002532613 0.000636252 14 1 -0.000735397 0.000117485 -0.000083857 15 1 -0.000035149 -0.000017811 0.000009899 16 1 -0.000373141 0.000499101 0.000027669 17 8 -0.000604228 0.001477741 -0.005083276 18 16 -0.001793867 0.004810724 0.007215233 19 8 0.000044350 -0.000880732 0.000936228 ------------------------------------------------------------------- Cartesian Forces: Max 0.012301767 RMS 0.003768789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009741940 RMS 0.001924896 Search for a local minimum. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 DE= -9.61D-04 DEPred=-2.09D-03 R= 4.60D-01 Trust test= 4.60D-01 RLast= 4.11D-01 DXMaxT set to 1.99D+00 ITU= 0 0 0 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00286 0.00395 0.00603 0.01172 0.01541 Eigenvalues --- 0.01718 0.01766 0.02443 0.02751 0.02784 Eigenvalues --- 0.02834 0.02836 0.02848 0.03187 0.03808 Eigenvalues --- 0.07424 0.08539 0.09432 0.10474 0.11470 Eigenvalues --- 0.12707 0.13049 0.15049 0.15841 0.15952 Eigenvalues --- 0.16000 0.16001 0.16070 0.17353 0.19298 Eigenvalues --- 0.19878 0.22488 0.24873 0.25628 0.28082 Eigenvalues --- 0.31751 0.33388 0.34453 0.34754 0.34795 Eigenvalues --- 0.36000 0.36030 0.36043 0.36118 0.37175 Eigenvalues --- 0.39455 0.43638 0.52258 0.60647 0.67201 Eigenvalues --- 1.16782 RFO step: Lambda=-1.56112341D-03 EMin= 2.86418179D-03 Quartic linear search produced a step of -0.33754. Iteration 1 RMS(Cart)= 0.02865481 RMS(Int)= 0.00133250 Iteration 2 RMS(Cart)= 0.00113097 RMS(Int)= 0.00052194 Iteration 3 RMS(Cart)= 0.00000250 RMS(Int)= 0.00052194 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05967 0.00074 0.00226 -0.00239 -0.00012 2.05954 R2 2.85181 0.00316 0.00818 -0.01783 -0.00980 2.84201 R3 2.77542 -0.00679 0.00616 -0.01012 -0.00353 2.77188 R4 2.07304 0.00074 0.00115 -0.00644 -0.00529 2.06775 R5 2.81926 -0.00153 0.00084 -0.00862 -0.00804 2.81121 R6 2.80713 0.00415 0.00520 -0.00238 0.00284 2.80997 R7 2.04222 -0.00202 0.00047 0.00181 0.00228 2.04450 R8 2.68131 -0.00974 -0.01439 0.02881 0.01501 2.69632 R9 2.07173 0.00071 -0.00200 0.00155 -0.00044 2.07128 R10 2.79434 0.00225 -0.00185 0.00539 0.00350 2.79784 R11 3.93920 -0.00806 -0.00098 -0.06214 -0.06313 3.87607 R12 2.80340 -0.00045 -0.00433 0.00033 -0.00434 2.79906 R13 2.53167 -0.00075 0.00039 -0.00114 -0.00075 2.53092 R14 2.52979 0.00602 -0.00557 0.02181 0.01624 2.54603 R15 2.04312 -0.00012 -0.00010 -0.00015 -0.00025 2.04287 R16 2.04574 0.00003 -0.00030 0.00065 0.00035 2.04609 R17 2.03974 0.00062 -0.00144 0.00451 0.00307 2.04281 R18 2.04065 0.00051 -0.00122 0.00350 0.00229 2.04294 R19 3.94200 0.00038 -0.00301 0.01686 0.01370 3.95570 R20 2.72635 -0.00119 -0.00121 -0.00252 -0.00374 2.72261 A1 2.09255 0.00048 0.00445 0.00018 0.00383 2.09638 A2 2.09005 -0.00078 0.00007 0.00674 0.00622 2.09627 A3 2.05833 0.00080 0.00141 0.00255 0.00459 2.06293 A4 2.07360 0.00165 0.00250 0.00087 0.00364 2.07724 A5 2.12018 -0.00235 -0.00973 0.00826 -0.00142 2.11876 A6 1.06460 0.00168 0.00188 0.01429 0.01607 1.08067 A7 2.01953 0.00021 0.00024 -0.00194 -0.00161 2.01793 A8 1.92975 0.00084 0.00807 -0.01115 -0.00329 1.92646 A9 2.02831 -0.00124 0.00282 -0.01263 -0.00944 2.01887 A10 2.08459 -0.00081 -0.00246 0.00613 0.00050 2.08510 A11 2.05303 0.00261 0.00836 -0.00809 -0.00043 2.05260 A12 2.14426 -0.00169 -0.00775 0.00688 -0.00398 2.14028 A13 2.06456 -0.00061 0.00330 -0.00505 -0.00214 2.06242 A14 2.16473 -0.00042 -0.00487 0.00238 -0.00188 2.16284 A15 1.34452 0.00220 -0.00160 0.01049 0.00919 1.35371 A16 1.99565 0.00061 0.00544 -0.00642 -0.00110 1.99455 A17 1.93458 -0.00175 0.00163 -0.01128 -0.00996 1.92462 A18 1.76702 0.00047 -0.01212 0.02530 0.01340 1.78042 A19 2.04137 -0.00045 0.00140 0.00419 0.00543 2.04681 A20 2.08278 -0.00009 -0.00318 -0.00348 -0.00656 2.07622 A21 2.15892 0.00054 0.00181 -0.00076 0.00114 2.16006 A22 2.05384 -0.00021 0.00855 -0.01265 -0.00410 2.04974 A23 2.09742 0.00005 -0.00817 0.00598 -0.00217 2.09526 A24 2.13189 0.00016 -0.00049 0.00670 0.00623 2.13812 A25 2.16199 -0.00011 -0.00024 -0.00035 -0.00059 2.16140 A26 2.15324 0.00009 0.00010 0.00005 0.00016 2.15339 A27 1.96795 0.00003 0.00014 0.00027 0.00041 1.96836 A28 2.15975 0.00030 -0.00063 0.00323 0.00260 2.16235 A29 2.15393 0.00022 -0.00127 0.00343 0.00216 2.15609 A30 1.96946 -0.00051 0.00187 -0.00663 -0.00475 1.96471 A31 2.01711 -0.00063 -0.00545 0.00927 0.00446 2.02157 A32 1.55634 0.00020 0.00397 -0.00982 -0.00599 1.55035 A33 2.35784 0.00004 -0.00208 -0.01618 -0.01877 2.33907 A34 2.18949 -0.00002 -0.00009 -0.00979 -0.01107 2.17842 D1 0.00786 -0.00002 0.00677 -0.01300 -0.00647 0.00139 D2 2.73977 -0.00131 -0.01122 0.00660 -0.00510 2.73467 D3 -1.71706 -0.00106 -0.00291 -0.00554 -0.00835 -1.72541 D4 -2.82494 -0.00166 -0.01732 -0.04785 -0.06533 -2.89027 D5 -0.09303 -0.00295 -0.03531 -0.02824 -0.06395 -0.15699 D6 1.73332 -0.00270 -0.02699 -0.04038 -0.06720 1.66612 D7 0.13006 -0.00199 -0.03857 -0.11412 -0.15291 -0.02284 D8 -3.06477 0.00019 0.02091 -0.01341 0.00694 -3.05783 D9 2.96332 -0.00013 -0.01390 -0.08053 -0.09449 2.86883 D10 -0.23151 0.00205 0.04558 0.02019 0.06535 -0.16616 D11 0.26126 0.00066 0.00728 0.01200 0.01910 0.28035 D12 -2.86519 0.00090 0.00173 0.01616 0.01790 -2.84730 D13 3.00507 -0.00026 -0.00951 0.03157 0.02159 3.02666 D14 -0.12138 -0.00001 -0.01506 0.03572 0.02039 -0.10099 D15 -0.97087 -0.00007 0.00684 -0.00184 0.00459 -0.96627 D16 2.18587 0.00018 0.00129 0.00232 0.00339 2.18926 D17 -1.32840 0.00296 -0.01851 -0.00308 -0.02154 -1.34994 D18 2.99367 0.00113 -0.01825 -0.01158 -0.03002 2.96365 D19 0.64577 0.00117 -0.03055 0.01591 -0.01485 0.63092 D20 -3.11770 -0.00138 -0.01833 -0.02214 -0.04041 3.12507 D21 0.40495 -0.00015 -0.03237 0.00792 -0.02443 0.38051 D22 -1.25191 -0.00224 -0.01753 -0.02942 -0.04706 -1.29896 D23 -0.03131 0.00092 0.04289 0.08223 0.12501 0.09370 D24 -2.79185 0.00214 0.02885 0.11229 0.14099 -2.65086 D25 1.83448 0.00005 0.04370 0.07496 0.11837 1.95285 D26 -0.22956 -0.00129 0.00412 -0.02682 -0.02258 -0.25214 D27 2.92063 -0.00106 0.01074 -0.03015 -0.01943 2.90120 D28 -3.00349 0.00012 -0.00915 0.00201 -0.00695 -3.01044 D29 0.14670 0.00035 -0.00253 -0.00132 -0.00381 0.14290 D30 1.19898 0.00163 -0.00599 0.00268 -0.00293 1.19606 D31 -1.93401 0.00187 0.00063 -0.00065 0.00022 -1.93379 D32 0.98728 -0.00086 -0.01417 0.00434 -0.00933 0.97795 D33 -2.78581 -0.00051 -0.01049 -0.05309 -0.06297 -2.84878 D34 3.00561 -0.00071 -0.01124 0.00301 -0.00810 2.99751 D35 -0.76748 -0.00036 -0.00756 -0.05442 -0.06174 -0.82922 D36 -1.15364 -0.00055 -0.01101 0.00466 -0.00649 -1.16013 D37 1.35645 -0.00020 -0.00732 -0.05277 -0.06013 1.29632 D38 -0.10860 0.00087 0.00732 0.01704 0.02439 -0.08421 D39 3.02421 0.00063 0.00044 0.02043 0.02111 3.04532 D40 3.01713 0.00060 0.01315 0.01266 0.02558 3.04271 D41 -0.13325 0.00037 0.00626 0.01605 0.02230 -0.11094 D42 -0.02127 -0.00013 0.00589 -0.01460 -0.00882 -0.03009 D43 3.12472 -0.00014 0.00248 -0.00659 -0.00422 3.12050 D44 3.13654 0.00014 -0.00005 -0.01019 -0.01013 3.12641 D45 -0.00065 0.00013 -0.00346 -0.00218 -0.00554 -0.00619 D46 3.11853 -0.00024 -0.00527 0.00163 -0.00362 3.11491 D47 -0.01253 -0.00008 -0.00293 -0.00183 -0.00474 -0.01727 D48 -0.01407 0.00000 0.00151 -0.00175 -0.00026 -0.01432 D49 3.13806 0.00016 0.00385 -0.00521 -0.00137 3.13669 D50 0.32731 0.00002 0.03059 -0.01790 0.01298 0.34028 D51 -2.27725 -0.00030 0.02877 0.03437 0.06340 -2.21385 Item Value Threshold Converged? Maximum Force 0.009742 0.000450 NO RMS Force 0.001925 0.000300 NO Maximum Displacement 0.157012 0.001800 NO RMS Displacement 0.028658 0.001200 NO Predicted change in Energy=-1.167615D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.341645 1.294664 -0.304401 2 1 0 3.266699 0.736725 -0.160239 3 6 0 1.040218 0.563526 -0.487502 4 1 0 1.039349 -0.530573 -0.472061 5 6 0 2.294222 2.730198 -0.006827 6 1 0 3.177503 3.223803 0.376158 7 6 0 1.031716 3.386278 -0.114019 8 1 0 0.982652 4.455609 0.121576 9 6 0 -0.262920 1.212178 -0.180705 10 6 0 -0.271410 2.687015 -0.043813 11 6 0 -1.349551 0.444238 -0.028241 12 1 0 -1.347557 -0.630889 -0.141148 13 6 0 -1.407122 3.391968 0.124759 14 1 0 -2.392272 2.948381 0.160645 15 1 0 -2.328362 0.838462 0.214347 16 1 0 -1.432267 4.467541 0.230776 17 8 0 1.738865 1.063681 -1.701102 18 16 0 1.556608 3.114628 -2.078154 19 8 0 1.107875 3.685502 -3.322535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089864 0.000000 3 C 1.503928 2.257059 0.000000 4 H 2.248461 2.581543 1.094208 0.000000 5 C 1.466818 2.223327 2.549125 3.524738 0.000000 6 H 2.209840 2.545827 3.520081 4.403013 1.081901 7 C 2.475279 3.466615 2.847365 3.933189 1.426833 8 H 3.466971 4.373373 3.939873 5.021716 2.171116 9 C 2.608805 3.561557 1.487630 2.194989 2.978858 10 C 2.972306 4.041708 2.535041 3.500623 2.566262 11 C 3.797949 4.627390 2.436421 2.618029 4.301529 12 H 4.164687 4.812701 2.692222 2.411822 4.957570 13 C 4.316956 5.382949 3.790042 4.661302 3.762340 14 H 5.035973 6.084271 4.229613 4.927420 4.694559 15 H 4.720824 5.608509 3.451886 3.699579 4.999586 16 H 4.959433 6.012667 4.676585 5.619966 4.118439 17 O 1.538659 2.194410 1.486973 2.131082 2.440547 18 S 2.659840 3.501033 3.050402 4.016788 2.232096 19 O 4.043195 4.832797 4.217668 5.089714 3.648828 6 7 8 9 10 6 H 0.000000 7 C 2.207051 0.000000 8 H 2.529729 1.096075 0.000000 9 C 4.024083 2.531252 3.487501 0.000000 10 C 3.515610 1.480552 2.174384 1.481201 0.000000 11 C 5.327639 3.785946 4.642490 1.339308 2.488510 12 H 5.966777 4.668972 5.601013 2.138901 3.489420 13 C 4.594591 2.450505 2.615790 2.480723 1.347300 14 H 5.580744 3.462787 3.696400 2.768585 2.146666 15 H 6.002548 4.229576 4.904607 2.135832 2.777562 16 H 4.776819 2.712790 2.417416 3.483400 2.143190 17 O 3.324277 2.900577 3.924180 2.518095 3.069695 18 S 2.943274 2.051129 2.639406 3.245044 2.768221 19 O 4.263432 3.223338 3.531380 4.226997 3.694512 11 12 13 14 15 11 C 0.000000 12 H 1.081041 0.000000 13 C 2.952259 4.032075 0.000000 14 H 2.719132 3.740813 1.081008 0.000000 15 H 1.082743 1.802039 2.716082 2.111570 0.000000 16 H 4.032481 5.112680 1.081078 1.798437 3.738111 17 O 3.566579 3.851107 4.318787 4.907595 4.501333 18 S 4.447346 5.120065 3.703166 4.542413 5.052671 19 O 5.234225 5.897593 4.277289 4.992687 5.694111 16 17 18 19 16 H 0.000000 17 O 5.037310 0.000000 18 S 4.011846 2.093268 0.000000 19 O 4.437333 3.146608 1.440744 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 -0.310135 -1.730444 -0.768729 2 1 0 -0.616384 -2.736490 -1.054889 3 6 0 0.819041 -1.533717 0.204955 4 1 0 1.324278 -2.412748 0.616454 5 6 0 -0.760874 -0.573860 -1.550204 6 1 0 -1.380714 -0.730209 -2.423051 7 6 0 -0.244819 0.707403 -1.192568 8 1 0 -0.563241 1.575946 -1.780464 9 6 0 1.599161 -0.267571 0.241447 10 6 0 1.013392 0.910431 -0.439097 11 6 0 2.784898 -0.254189 0.864017 12 1 0 3.207447 -1.109400 1.372658 13 6 0 1.574473 2.133916 -0.380033 14 1 0 2.477458 2.357055 0.170789 15 1 0 3.419838 0.621213 0.917449 16 1 0 1.163872 3.003717 -0.873574 17 8 0 -0.572963 -1.447807 0.720737 18 16 0 -1.588371 0.336526 0.312240 19 8 0 -2.235716 1.159643 1.301770 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4409021 1.0062054 0.8222807 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 347.3951250695 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Exo_extra\init_exo_xtra.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 0.009719 -0.002806 -0.003043 Ang= 1.21 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) = 0.660050816920E-01 A.U. after 20 cycles NFock= 19 Conv=0.48D-08 -V/T= 1.0019 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 0.001124179 0.013640150 0.001956543 2 1 0.000233238 0.000597394 -0.000024136 3 6 -0.001911526 -0.001451523 -0.002706245 4 1 0.000165286 -0.002488566 0.000083031 5 6 -0.006509237 -0.004095007 -0.000117926 6 1 -0.002925708 -0.000696344 -0.002402099 7 6 0.010263362 -0.006177854 -0.013987401 8 1 0.001393664 0.000865443 0.001017493 9 6 -0.002851427 0.000234408 0.001782826 10 6 -0.004920399 0.003009970 0.003623827 11 6 -0.001153416 0.000154583 0.000060102 12 1 -0.000002430 -0.000009499 0.000312611 13 6 0.003979985 -0.003169445 -0.000529898 14 1 0.000865065 -0.000006647 -0.000155250 15 1 0.000016789 -0.000071522 -0.000101014 16 1 0.000372729 -0.000684641 -0.000158516 17 8 0.001031782 -0.000180246 -0.001618552 18 16 0.000793796 0.002171749 0.010640680 19 8 0.000034267 -0.001642405 0.002323923 ------------------------------------------------------------------- Cartesian Forces: Max 0.013987401 RMS 0.003850062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010849897 RMS 0.002206406 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 9 10 11 12 DE= -1.10D-03 DEPred=-1.17D-03 R= 9.43D-01 TightC=F SS= 1.41D+00 RLast= 3.64D-01 DXNew= 3.3550D+00 1.0918D+00 Trust test= 9.43D-01 RLast= 3.64D-01 DXMaxT set to 1.99D+00 ITU= 1 0 0 0 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00240 0.00444 0.00771 0.01076 0.01287 Eigenvalues --- 0.01740 0.01838 0.02319 0.02712 0.02788 Eigenvalues --- 0.02836 0.02838 0.02844 0.03176 0.03367 Eigenvalues --- 0.06548 0.08319 0.09817 0.10799 0.11780 Eigenvalues --- 0.12698 0.13797 0.15318 0.15781 0.15949 Eigenvalues --- 0.16001 0.16001 0.16044 0.17144 0.19133 Eigenvalues --- 0.20593 0.22479 0.24869 0.25878 0.28026 Eigenvalues --- 0.31932 0.33648 0.34559 0.34756 0.34869 Eigenvalues --- 0.36005 0.36031 0.36051 0.36277 0.39038 Eigenvalues --- 0.41998 0.44578 0.55236 0.60701 0.86947 Eigenvalues --- 1.17685 RFO step: Lambda=-2.66666765D-03 EMin= 2.39550338D-03 Quartic linear search produced a step of 0.01341. Iteration 1 RMS(Cart)= 0.03860219 RMS(Int)= 0.00267962 Iteration 2 RMS(Cart)= 0.00319452 RMS(Int)= 0.00098493 Iteration 3 RMS(Cart)= 0.00000653 RMS(Int)= 0.00098492 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00098492 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05954 -0.00011 0.00000 -0.00009 -0.00009 2.05945 R2 2.84201 0.00413 -0.00013 -0.00155 -0.00173 2.84028 R3 2.77188 -0.00874 -0.00005 -0.01994 -0.02045 2.75143 R4 2.06775 0.00249 -0.00007 -0.01484 -0.01491 2.05285 R5 2.81121 0.00255 -0.00011 -0.01849 -0.01868 2.79253 R6 2.80997 0.00020 0.00004 0.00987 0.00941 2.81938 R7 2.04450 -0.00356 0.00003 0.00417 0.00420 2.04870 R8 2.69632 -0.01028 0.00020 0.03307 0.03287 2.72920 R9 2.07128 0.00100 -0.00001 -0.00633 -0.00633 2.06495 R10 2.79784 0.00152 0.00005 -0.00378 -0.00341 2.79442 R11 3.87607 -0.01085 -0.00085 -0.21561 -0.21590 3.66017 R12 2.79906 -0.00030 -0.00006 -0.02328 -0.02306 2.77601 R13 2.53092 0.00091 -0.00001 0.00181 0.00180 2.53273 R14 2.54603 -0.00652 0.00022 0.01405 0.01427 2.56030 R15 2.04287 -0.00002 0.00000 -0.00030 -0.00031 2.04256 R16 2.04609 -0.00006 0.00000 0.00080 0.00081 2.04689 R17 2.04281 -0.00079 0.00004 0.00454 0.00458 2.04739 R18 2.04294 -0.00071 0.00003 0.00254 0.00257 2.04551 R19 3.95570 -0.00210 0.00018 0.03845 0.03874 3.99444 R20 2.72261 -0.00267 -0.00005 -0.01380 -0.01385 2.70877 A1 2.09638 0.00014 0.00005 0.00947 0.00801 2.10439 A2 2.09627 -0.00122 0.00008 0.00856 0.00712 2.10339 A3 2.06293 0.00111 0.00006 0.00204 0.00136 2.06429 A4 2.07724 0.00208 0.00005 0.01909 0.01867 2.09591 A5 2.11876 -0.00217 -0.00002 -0.01070 -0.01071 2.10805 A6 1.08067 -0.00223 0.00022 0.01816 0.01874 1.09941 A7 2.01793 -0.00001 -0.00002 0.00116 0.00125 2.01918 A8 1.92646 -0.00020 -0.00004 -0.00633 -0.00679 1.91968 A9 2.01887 0.00222 -0.00013 -0.02646 -0.02713 1.99174 A10 2.08510 -0.00044 0.00001 0.01574 0.01530 2.10040 A11 2.05260 0.00225 -0.00001 -0.00742 -0.00748 2.04511 A12 2.14028 -0.00178 -0.00005 -0.00406 -0.00455 2.13573 A13 2.06242 -0.00077 -0.00003 -0.00066 -0.00109 2.06133 A14 2.16284 0.00053 -0.00003 -0.02110 -0.02287 2.13997 A15 1.35371 -0.00147 0.00012 0.03159 0.03271 1.38641 A16 1.99455 -0.00005 -0.00001 0.00036 0.00042 1.99497 A17 1.92462 -0.00069 -0.00013 -0.04045 -0.04137 1.88325 A18 1.78042 0.00280 0.00018 0.05807 0.05958 1.84000 A19 2.04681 -0.00252 0.00007 0.01396 0.01354 2.06035 A20 2.07622 0.00219 -0.00009 -0.01364 -0.01349 2.06274 A21 2.16006 0.00033 0.00002 -0.00028 -0.00002 2.16004 A22 2.04974 0.00063 -0.00005 -0.00431 -0.00449 2.04525 A23 2.09526 0.00036 -0.00003 -0.01021 -0.01018 2.08507 A24 2.13812 -0.00100 0.00008 0.01455 0.01470 2.15282 A25 2.16140 0.00005 -0.00001 -0.00007 -0.00008 2.16132 A26 2.15339 0.00004 0.00000 -0.00057 -0.00058 2.15282 A27 1.96836 -0.00009 0.00001 0.00061 0.00061 1.96897 A28 2.16235 -0.00026 0.00003 0.00302 0.00306 2.16541 A29 2.15609 -0.00024 0.00003 0.00271 0.00274 2.15883 A30 1.96471 0.00050 -0.00006 -0.00572 -0.00578 1.95892 A31 2.02157 -0.00123 0.00006 0.00245 0.00207 2.02364 A32 1.55035 0.00131 -0.00008 0.01115 0.00849 1.55884 A33 2.33907 -0.00073 -0.00025 -0.06561 -0.07005 2.26902 A34 2.17842 -0.00085 -0.00015 -0.04763 -0.05453 2.12389 D1 0.00139 -0.00053 -0.00009 0.05496 0.05503 0.05642 D2 2.73467 -0.00076 -0.00007 0.08225 0.08236 2.81703 D3 -1.72541 0.00173 -0.00011 0.06271 0.06236 -1.66305 D4 -2.89027 -0.00046 -0.00088 -0.03544 -0.03605 -2.92632 D5 -0.15699 -0.00070 -0.00086 -0.00815 -0.00872 -0.16570 D6 1.66612 0.00180 -0.00090 -0.02769 -0.02872 1.63740 D7 -0.02284 0.00014 -0.00205 -0.09350 -0.09549 -0.11834 D8 -3.05783 -0.00005 0.00009 -0.13670 -0.13678 3.08857 D9 2.86883 0.00028 -0.00127 -0.00296 -0.00433 2.86449 D10 -0.16616 0.00008 0.00088 -0.04617 -0.04563 -0.21179 D11 0.28035 -0.00046 0.00026 0.03033 0.03072 0.31107 D12 -2.84730 -0.00053 0.00024 0.02669 0.02723 -2.82007 D13 3.02666 -0.00021 0.00029 0.06083 0.06093 3.08759 D14 -0.10099 -0.00028 0.00027 0.05720 0.05744 -0.04356 D15 -0.96627 0.00182 0.00006 0.02435 0.02431 -0.94196 D16 2.18926 0.00175 0.00005 0.02071 0.02082 2.21008 D17 -1.34994 0.00427 -0.00029 0.04107 0.03938 -1.31057 D18 2.96365 0.00219 -0.00040 0.01326 0.01206 2.97571 D19 0.63092 0.00026 -0.00020 0.04372 0.04210 0.67302 D20 3.12507 -0.00016 -0.00054 0.02124 0.02054 -3.13758 D21 0.38051 0.00075 -0.00033 0.08515 0.08450 0.46501 D22 -1.29896 -0.00161 -0.00063 -0.00911 -0.01008 -1.30905 D23 0.09370 -0.00046 0.00168 -0.02472 -0.02295 0.07075 D24 -2.65086 0.00045 0.00189 0.03919 0.04101 -2.60985 D25 1.95285 -0.00191 0.00159 -0.05506 -0.05357 1.89928 D26 -0.25214 -0.00078 -0.00030 -0.06539 -0.06520 -0.31734 D27 2.90120 -0.00041 -0.00026 -0.06860 -0.06843 2.83277 D28 -3.01044 0.00025 -0.00009 -0.00372 -0.00339 -3.01383 D29 0.14290 0.00062 -0.00005 -0.00693 -0.00662 0.13627 D30 1.19606 -0.00067 -0.00004 0.00796 0.00812 1.20418 D31 -1.93379 -0.00030 0.00000 0.00475 0.00489 -1.92890 D32 0.97795 0.00041 -0.00013 0.01796 0.01836 0.99631 D33 -2.84878 0.00001 -0.00084 -0.12672 -0.12520 -2.97399 D34 2.99751 -0.00081 -0.00011 0.02955 0.02893 3.02645 D35 -0.82922 -0.00121 -0.00083 -0.11513 -0.11463 -0.94386 D36 -1.16013 0.00038 -0.00009 0.04348 0.04200 -1.11813 D37 1.29632 -0.00001 -0.00081 -0.10119 -0.10157 1.19476 D38 -0.08421 0.00038 0.00033 0.00662 0.00729 -0.07692 D39 3.04532 0.00001 0.00028 0.00973 0.01047 3.05579 D40 3.04271 0.00047 0.00034 0.01034 0.01088 3.05359 D41 -0.11094 0.00010 0.00030 0.01345 0.01407 -0.09688 D42 -0.03009 0.00029 -0.00012 -0.02275 -0.02297 -0.05306 D43 3.12050 0.00010 -0.00006 -0.01775 -0.01790 3.10259 D44 3.12641 0.00023 -0.00014 -0.02675 -0.02678 3.09962 D45 -0.00619 0.00005 -0.00007 -0.02174 -0.02172 -0.02791 D46 3.11491 -0.00026 -0.00005 -0.00613 -0.00613 3.10878 D47 -0.01727 -0.00014 -0.00006 -0.00840 -0.00841 -0.02567 D48 -0.01432 0.00012 0.00000 -0.00937 -0.00943 -0.02375 D49 3.13669 0.00024 -0.00002 -0.01163 -0.01170 3.12499 D50 0.34028 -0.00001 0.00017 -0.06731 -0.06725 0.27303 D51 -2.21385 0.00039 0.00085 0.07074 0.07078 -2.14307 Item Value Threshold Converged? Maximum Force 0.010850 0.000450 NO RMS Force 0.002206 0.000300 NO Maximum Displacement 0.195113 0.001800 NO RMS Displacement 0.040196 0.001200 NO Predicted change in Energy=-1.576086D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.338408 1.280329 -0.276812 2 1 0 3.275400 0.729049 -0.200419 3 6 0 1.038242 0.553784 -0.478654 4 1 0 1.018443 -0.532196 -0.497310 5 6 0 2.293728 2.706249 0.014178 6 1 0 3.165560 3.211088 0.414644 7 6 0 1.029682 3.378749 -0.174846 8 1 0 0.979959 4.449898 0.035422 9 6 0 -0.250519 1.212987 -0.181537 10 6 0 -0.268638 2.677996 -0.074856 11 6 0 -1.332663 0.440457 -0.012823 12 1 0 -1.328703 -0.634291 -0.127715 13 6 0 -1.403176 3.398227 0.097519 14 1 0 -2.394840 2.965097 0.150717 15 1 0 -2.309930 0.832006 0.241919 16 1 0 -1.421480 4.476409 0.191639 17 8 0 1.721143 1.072485 -1.699522 18 16 0 1.593479 3.158712 -2.014744 19 8 0 1.041798 3.705899 -3.219285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089816 0.000000 3 C 1.503011 2.261197 0.000000 4 H 2.253037 2.602449 1.086321 0.000000 5 C 1.455995 2.217894 2.540125 3.517883 0.000000 6 H 2.211361 2.559469 3.519194 4.410662 1.084124 7 C 2.475183 3.473444 2.841268 3.924233 1.444229 8 H 3.462520 4.378286 3.930315 5.010643 2.183289 9 C 2.591555 3.559025 1.477746 2.180744 2.956574 10 C 2.964954 4.046525 2.526512 3.484305 2.564068 11 C 3.775161 4.620901 2.418890 2.590074 4.276126 12 H 4.139530 4.802265 2.671537 2.378260 4.929640 13 C 4.315677 5.394659 3.792539 4.654706 3.762031 14 H 5.042308 6.105311 4.242239 4.929655 4.697693 15 H 4.698630 5.603764 3.436115 3.672271 4.975773 16 H 4.956928 6.021387 4.678302 5.613733 4.119190 17 O 1.564711 2.186544 1.491953 2.124641 2.435940 18 S 2.665268 3.467549 3.074656 4.031882 2.193534 19 O 4.027747 4.792094 4.176950 5.036978 3.608588 6 7 8 9 10 6 H 0.000000 7 C 2.222067 0.000000 8 H 2.540730 1.092723 0.000000 9 C 4.002178 2.515846 3.469688 0.000000 10 C 3.509631 1.478745 2.170435 1.469000 0.000000 11 C 5.300295 3.773657 4.628841 1.340263 2.478423 12 H 5.939654 4.654964 5.586189 2.139583 3.478186 13 C 4.583550 2.448133 2.605609 2.486315 1.354851 14 H 5.572093 3.464744 3.688793 2.788977 2.157324 15 H 5.972507 4.220497 4.894399 2.136734 2.770360 16 H 4.763581 2.710602 2.406661 3.487167 2.152755 17 O 3.336114 2.849843 3.868630 2.492282 3.029263 18 S 2.894150 1.936881 2.499349 3.247587 2.731617 19 O 4.237999 3.061990 3.339233 4.136739 3.558267 11 12 13 14 15 11 C 0.000000 12 H 1.080878 0.000000 13 C 2.960668 4.039489 0.000000 14 H 2.743861 3.764274 1.083435 0.000000 15 H 1.083169 1.802627 2.725535 2.136727 0.000000 16 H 4.042104 5.121508 1.082437 1.798102 3.751472 17 O 3.545440 3.832130 4.289498 4.893534 4.480688 18 S 4.467539 5.146542 3.674093 4.542400 5.073725 19 O 5.155830 5.832181 4.132039 4.869927 5.610105 16 17 18 19 16 H 0.000000 17 O 5.003925 0.000000 18 S 3.961620 2.113766 0.000000 19 O 4.277363 3.115455 1.433418 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 -0.272677 -1.758954 -0.743375 2 1 0 -0.611467 -2.771504 -0.961689 3 6 0 0.866250 -1.522438 0.208437 4 1 0 1.394457 -2.364980 0.645714 5 6 0 -0.773754 -0.629509 -1.513568 6 1 0 -1.403008 -0.794091 -2.380907 7 6 0 -0.328677 0.686796 -1.119809 8 1 0 -0.698427 1.545726 -1.685112 9 6 0 1.596981 -0.238007 0.209124 10 6 0 0.959300 0.919861 -0.431708 11 6 0 2.807586 -0.198708 0.782879 12 1 0 3.262079 -1.039684 1.287353 13 6 0 1.486898 2.167568 -0.409626 14 1 0 2.408837 2.427813 0.096469 15 1 0 3.429906 0.687678 0.799997 16 1 0 1.029438 3.021572 -0.892409 17 8 0 -0.513799 -1.439013 0.769178 18 16 0 -1.603557 0.307106 0.288034 19 8 0 -2.136994 1.165777 1.304310 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4549674 1.0337634 0.8296687 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 348.7685160190 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Exo_extra\init_exo_xtra.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999868 0.007061 -0.010589 -0.010103 Ang= 1.86 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) = 0.646833781251E-01 A.U. after 20 cycles NFock= 19 Conv=0.64D-08 -V/T= 1.0019 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 0.002670789 0.015798346 -0.001013676 2 1 -0.000656655 -0.000127641 0.003164209 3 6 0.006509516 0.002665715 -0.009280918 4 1 0.001377618 -0.006410157 0.000761032 5 6 0.002342148 -0.005278928 -0.000401396 6 1 -0.005362030 -0.002630784 -0.001264247 7 6 0.008062108 -0.002947636 -0.014641253 8 1 0.001154410 0.004048780 0.006684010 9 6 -0.011930770 -0.005167754 0.004176732 10 6 -0.016742049 0.014689782 0.008904964 11 6 -0.003717572 0.000541629 0.000251613 12 1 0.000043068 -0.000118796 0.001039689 13 6 0.008935270 -0.008445599 -0.001648207 14 1 0.002676294 -0.000068357 -0.000258905 15 1 0.000143383 -0.000238815 -0.000547809 16 1 0.001007610 -0.001868712 -0.000427376 17 8 0.000041361 0.003076733 -0.001096648 18 16 0.004547443 -0.005689004 0.003683545 19 8 -0.001101941 -0.001828802 0.001914640 ------------------------------------------------------------------- Cartesian Forces: Max 0.016742049 RMS 0.005769664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016383537 RMS 0.003184096 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 12 13 DE= -1.32D-03 DEPred=-1.58D-03 R= 8.39D-01 TightC=F SS= 1.41D+00 RLast= 4.52D-01 DXNew= 3.3550D+00 1.3556D+00 Trust test= 8.39D-01 RLast= 4.52D-01 DXMaxT set to 1.99D+00 ITU= 1 1 0 0 0 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00272 0.00499 0.00642 0.01143 0.01364 Eigenvalues --- 0.01733 0.01821 0.02557 0.02782 0.02830 Eigenvalues --- 0.02836 0.02842 0.02876 0.03202 0.04143 Eigenvalues --- 0.07556 0.09014 0.09637 0.10905 0.11595 Eigenvalues --- 0.12742 0.13523 0.15549 0.15856 0.15988 Eigenvalues --- 0.16001 0.16005 0.16067 0.16634 0.19366 Eigenvalues --- 0.20838 0.22486 0.24946 0.26190 0.28555 Eigenvalues --- 0.32142 0.33911 0.34678 0.34863 0.35733 Eigenvalues --- 0.36024 0.36037 0.36168 0.36343 0.39577 Eigenvalues --- 0.40803 0.46248 0.50463 0.60950 0.79594 Eigenvalues --- 1.17039 RFO step: Lambda=-3.89599799D-03 EMin= 2.71707340D-03 Quartic linear search produced a step of -0.11357. Iteration 1 RMS(Cart)= 0.03794942 RMS(Int)= 0.00169483 Iteration 2 RMS(Cart)= 0.00223241 RMS(Int)= 0.00075686 Iteration 3 RMS(Cart)= 0.00000264 RMS(Int)= 0.00075686 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075686 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05945 -0.00028 0.00001 -0.00265 -0.00264 2.05682 R2 2.84028 0.00523 0.00020 0.01172 0.01192 2.85220 R3 2.75143 -0.01017 0.00232 -0.01975 -0.01769 2.73374 R4 2.05285 0.00637 0.00169 0.00207 0.00376 2.05661 R5 2.79253 0.01237 0.00212 0.00456 0.00642 2.79895 R6 2.81938 -0.00100 -0.00107 -0.00121 -0.00275 2.81663 R7 2.04870 -0.00600 -0.00048 -0.01118 -0.01166 2.03704 R8 2.72920 -0.00438 -0.00373 0.01558 0.01158 2.74078 R9 2.06495 0.00520 0.00072 0.01043 0.01115 2.07609 R10 2.79442 0.00720 0.00039 0.01380 0.01464 2.80907 R11 3.66017 -0.00240 0.02452 -0.17938 -0.15441 3.50577 R12 2.77601 0.00557 0.00262 0.01934 0.02220 2.79821 R13 2.53273 0.00284 -0.00020 0.00183 0.00163 2.53436 R14 2.56030 -0.01638 -0.00162 -0.00896 -0.01058 2.54972 R15 2.04256 0.00001 0.00003 -0.00018 -0.00015 2.04242 R16 2.04689 -0.00034 -0.00009 0.00020 0.00011 2.04700 R17 2.04739 -0.00243 -0.00052 0.00023 -0.00029 2.04711 R18 2.04551 -0.00192 -0.00029 -0.00059 -0.00088 2.04463 R19 3.99444 -0.00581 -0.00440 0.00443 0.00001 3.99445 R20 2.70877 -0.00188 0.00157 -0.00981 -0.00824 2.70053 A1 2.10439 -0.00122 -0.00091 -0.01498 -0.01658 2.08781 A2 2.10339 -0.00147 -0.00081 0.00137 -0.00029 2.10310 A3 2.06429 0.00254 -0.00015 0.00393 0.00298 2.06726 A4 2.09591 0.00067 -0.00212 -0.00351 -0.00574 2.09017 A5 2.10805 -0.00092 0.00122 -0.00317 -0.00229 2.10576 A6 1.09941 -0.00163 -0.00213 0.02557 0.02351 1.12292 A7 2.01918 -0.00033 -0.00014 0.00417 0.00450 2.02367 A8 1.91968 -0.00072 0.00077 -0.01208 -0.01106 1.90861 A9 1.99174 0.00350 0.00308 -0.00545 -0.00289 1.98885 A10 2.10040 -0.00043 -0.00174 0.02022 0.01867 2.11907 A11 2.04511 0.00189 0.00085 -0.01948 -0.01905 2.02606 A12 2.13573 -0.00148 0.00052 -0.00151 -0.00082 2.13491 A13 2.06133 -0.00103 0.00012 -0.03339 -0.03483 2.02650 A14 2.13997 0.00122 0.00260 -0.00852 -0.00917 2.13080 A15 1.38641 -0.00246 -0.00371 0.02257 0.01922 1.40563 A16 1.99497 -0.00138 -0.00005 -0.01331 -0.01650 1.97847 A17 1.88325 0.00290 0.00470 0.00177 0.00616 1.88941 A18 1.84000 0.00236 -0.00677 0.09453 0.08784 1.92784 A19 2.06035 -0.00546 -0.00154 -0.00868 -0.01095 2.04940 A20 2.06274 0.00557 0.00153 0.01506 0.01695 2.07969 A21 2.16004 -0.00011 0.00000 -0.00640 -0.00604 2.15401 A22 2.04525 0.00004 0.00051 -0.01433 -0.01385 2.03140 A23 2.08507 0.00269 0.00116 0.01445 0.01558 2.10066 A24 2.15282 -0.00274 -0.00167 -0.00020 -0.00188 2.15094 A25 2.16132 0.00015 0.00001 0.00083 0.00083 2.16215 A26 2.15282 0.00010 0.00007 -0.00025 -0.00019 2.15263 A27 1.96897 -0.00025 -0.00007 -0.00056 -0.00063 1.96834 A28 2.16541 -0.00088 -0.00035 -0.00162 -0.00196 2.16345 A29 2.15883 -0.00058 -0.00031 0.00085 0.00054 2.15937 A30 1.95892 0.00146 0.00066 0.00076 0.00142 1.96034 A31 2.02364 0.00030 -0.00024 0.01269 0.01099 2.03463 A32 1.55884 0.00190 -0.00096 0.00467 0.00173 1.56056 A33 2.26902 -0.00164 0.00796 -0.06872 -0.06322 2.20579 A34 2.12389 -0.00069 0.00619 -0.05710 -0.05425 2.06964 D1 0.05642 -0.00122 -0.00625 -0.08474 -0.09075 -0.03433 D2 2.81703 -0.00306 -0.00935 -0.09149 -0.10037 2.71666 D3 -1.66305 0.00078 -0.00708 -0.08438 -0.09150 -1.75455 D4 -2.92632 -0.00003 0.00409 -0.01634 -0.01249 -2.93881 D5 -0.16570 -0.00187 0.00099 -0.02309 -0.02211 -0.18781 D6 1.63740 0.00197 0.00326 -0.01598 -0.01324 1.62416 D7 -0.11834 0.00081 0.01085 -0.00224 0.00879 -0.10955 D8 3.08857 0.00122 0.01553 0.01082 0.02667 3.11524 D9 2.86449 -0.00035 0.00049 -0.07214 -0.07172 2.79278 D10 -0.21179 0.00006 0.00518 -0.05908 -0.05383 -0.26562 D11 0.31107 0.00050 -0.00349 0.04604 0.04237 0.35345 D12 -2.82007 0.00053 -0.00309 0.04847 0.04528 -2.77479 D13 3.08759 -0.00105 -0.00692 0.03806 0.03104 3.11863 D14 -0.04356 -0.00101 -0.00652 0.04048 0.03394 -0.00961 D15 -0.94196 0.00101 -0.00276 0.01895 0.01628 -0.92567 D16 2.21008 0.00105 -0.00237 0.02137 0.01919 2.22927 D17 -1.31057 0.00399 -0.00447 0.06649 0.06121 -1.24936 D18 2.97571 0.00322 -0.00137 0.06140 0.05953 3.03523 D19 0.67302 0.00124 -0.00478 0.07158 0.06590 0.73892 D20 -3.13758 -0.00146 -0.00233 -0.01558 -0.01710 3.12851 D21 0.46501 0.00186 -0.00960 0.12626 0.11643 0.58145 D22 -1.30905 0.00064 0.00115 -0.00048 0.00060 -1.30844 D23 0.07075 -0.00110 0.00261 -0.00310 0.00019 0.07094 D24 -2.60985 0.00223 -0.00466 0.13874 0.13372 -2.47612 D25 1.89928 0.00101 0.00608 0.01201 0.01789 1.91717 D26 -0.31734 -0.00128 0.00740 -0.10240 -0.09465 -0.41199 D27 2.83277 -0.00073 0.00777 -0.09130 -0.08327 2.74950 D28 -3.01383 0.00188 0.00038 0.03946 0.04006 -2.97377 D29 0.13627 0.00242 0.00075 0.05056 0.05144 0.18772 D30 1.20418 -0.00249 -0.00092 -0.01786 -0.01861 1.18557 D31 -1.92890 -0.00194 -0.00056 -0.00675 -0.00723 -1.93613 D32 0.99631 -0.00004 -0.00209 0.04937 0.04746 1.04377 D33 -2.97399 -0.00017 0.01422 -0.08320 -0.06760 -3.04159 D34 3.02645 -0.00191 -0.00329 0.02020 0.01588 3.04232 D35 -0.94386 -0.00205 0.01302 -0.11236 -0.09918 -1.04304 D36 -1.11813 -0.00067 -0.00477 0.05832 0.05290 -1.06522 D37 1.19476 -0.00081 0.01154 -0.07425 -0.06216 1.13260 D38 -0.07692 0.00035 -0.00083 0.01374 0.01294 -0.06399 D39 3.05579 -0.00019 -0.00119 0.00224 0.00129 3.05708 D40 3.05359 0.00035 -0.00124 0.01130 0.01004 3.06363 D41 -0.09688 -0.00019 -0.00160 -0.00020 -0.00161 -0.09848 D42 -0.05306 0.00084 0.00261 -0.00115 0.00141 -0.05165 D43 3.10259 0.00037 0.00203 -0.00235 -0.00037 3.10223 D44 3.09962 0.00091 0.00304 0.00143 0.00452 3.10415 D45 -0.02791 0.00044 0.00247 0.00023 0.00274 -0.02516 D46 3.10878 -0.00029 0.00070 -0.00943 -0.00872 3.10006 D47 -0.02567 -0.00014 0.00095 -0.00838 -0.00741 -0.03309 D48 -0.02375 0.00028 0.00107 0.00246 0.00352 -0.02023 D49 3.12499 0.00043 0.00133 0.00351 0.00483 3.12982 D50 0.27303 0.00027 0.00764 -0.09893 -0.09154 0.18149 D51 -2.14307 0.00123 -0.00804 0.02875 0.01961 -2.12346 Item Value Threshold Converged? Maximum Force 0.016384 0.000450 NO RMS Force 0.003184 0.000300 NO Maximum Displacement 0.154422 0.001800 NO RMS Displacement 0.037688 0.001200 NO Predicted change in Energy=-2.263175D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.340374 1.288132 -0.293187 2 1 0 3.257793 0.721702 -0.144329 3 6 0 1.038838 0.556027 -0.512446 4 1 0 1.030892 -0.531523 -0.552351 5 6 0 2.293191 2.702001 0.009298 6 1 0 3.123536 3.204147 0.478727 7 6 0 1.033225 3.369337 -0.256563 8 1 0 0.992949 4.440323 -0.015030 9 6 0 -0.254486 1.202199 -0.190642 10 6 0 -0.274211 2.679940 -0.098421 11 6 0 -1.334681 0.434788 0.016419 12 1 0 -1.336835 -0.641571 -0.081445 13 6 0 -1.402812 3.393983 0.093648 14 1 0 -2.389481 2.954951 0.178712 15 1 0 -2.304182 0.832955 0.290126 16 1 0 -1.424914 4.472838 0.172700 17 8 0 1.693452 1.090628 -1.740151 18 16 0 1.655429 3.188646 -1.994917 19 8 0 1.047816 3.723432 -3.172634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088421 0.000000 3 C 1.509321 2.255376 0.000000 4 H 2.256779 2.587690 1.088310 0.000000 5 C 1.446633 2.208086 2.539848 3.516323 0.000000 6 H 2.209141 2.562959 3.512966 4.404260 1.077955 7 C 2.457924 3.459953 2.824929 3.912059 1.450357 8 H 3.439365 4.355959 3.916285 5.000940 2.170941 9 C 2.598307 3.545296 1.481143 2.188338 2.963114 10 C 2.968353 4.038794 2.531111 3.496118 2.569756 11 C 3.785510 4.604235 2.434746 2.617861 4.278056 12 H 4.158179 4.793023 2.695148 2.416608 4.936071 13 C 4.312272 5.377635 3.792492 4.663671 3.761169 14 H 5.037112 6.081403 4.240979 4.938512 4.692558 15 H 4.703120 5.580026 3.449144 3.700579 4.970718 16 H 4.953462 6.008266 4.677703 5.621415 4.121512 17 O 1.597254 2.264932 1.490496 2.116892 2.452913 18 S 2.641398 3.475350 3.083600 4.038651 2.158805 19 O 3.986553 4.802605 4.136319 4.997080 3.566366 6 7 8 9 10 6 H 0.000000 7 C 2.222013 0.000000 8 H 2.512236 1.098622 0.000000 9 C 3.983326 2.521712 3.474533 0.000000 10 C 3.486055 1.486495 2.170621 1.480748 0.000000 11 C 5.268660 3.780618 4.632835 1.341125 2.485657 12 H 5.915932 4.662106 5.590881 2.140769 3.487391 13 C 4.546664 2.461205 2.616545 2.490660 1.349254 14 H 5.526795 3.475068 3.699284 2.786891 2.151000 15 H 5.926065 4.227338 4.896662 2.137459 2.771841 16 H 4.731979 2.728447 2.425358 3.492706 2.147581 17 O 3.381645 2.798115 3.832388 2.491563 3.015442 18 S 2.876542 1.855172 2.434241 3.293805 2.752997 19 O 4.232104 2.937527 3.238426 4.116415 3.505341 11 12 13 14 15 11 C 0.000000 12 H 1.080801 0.000000 13 C 2.960986 4.039889 0.000000 14 H 2.736815 3.756423 1.083283 0.000000 15 H 1.083228 1.802235 2.722119 2.126630 0.000000 16 H 4.042079 5.121477 1.081973 1.798446 3.746418 17 O 3.561637 3.864513 4.272600 4.881401 4.491046 18 S 4.535412 5.223560 3.709057 4.597888 5.142881 19 O 5.163480 5.856215 4.096670 4.861799 5.619738 16 17 18 19 16 H 0.000000 17 O 4.982223 0.000000 18 S 3.979475 2.113771 0.000000 19 O 4.226968 3.066024 1.429058 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 -0.282560 -1.745645 -0.746163 2 1 0 -0.563664 -2.761105 -1.019076 3 6 0 0.862714 -1.520205 0.210693 4 1 0 1.378796 -2.373711 0.646131 5 6 0 -0.781118 -0.617507 -1.502134 6 1 0 -1.354736 -0.755126 -2.404360 7 6 0 -0.373457 0.693580 -1.034804 8 1 0 -0.741403 1.550072 -1.616188 9 6 0 1.614488 -0.244066 0.201290 10 6 0 0.954513 0.931716 -0.410741 11 6 0 2.848747 -0.208933 0.724727 12 1 0 3.324704 -1.053306 1.202881 13 6 0 1.490217 2.170008 -0.398871 14 1 0 2.434554 2.416266 0.071326 15 1 0 3.471605 0.677307 0.721790 16 1 0 1.019930 3.032322 -0.852644 17 8 0 -0.501852 -1.414314 0.800883 18 16 0 -1.635761 0.286325 0.262267 19 8 0 -2.098007 1.155864 1.297852 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4820468 1.0321319 0.8257761 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 349.1722889223 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Exo_extra\init_exo_xtra.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.002510 -0.003598 -0.000622 Ang= -0.51 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) = 0.627459126480E-01 A.U. after 19 cycles NFock= 18 Conv=0.56D-08 -V/T= 1.0018 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 -0.004286557 0.012039696 0.006014686 2 1 -0.000405905 0.000096104 -0.003283735 3 6 0.006250954 0.007159762 -0.010128328 4 1 0.000693809 -0.005067497 0.000893762 5 6 0.008922310 -0.014478609 -0.000598849 6 1 -0.002947193 -0.002107327 -0.000912530 7 6 -0.006099798 0.006599271 -0.004089550 8 1 -0.000669634 0.004222982 0.007291818 9 6 -0.011065399 0.000099696 0.004992626 10 6 -0.010015077 0.005035974 0.004868176 11 6 -0.000675496 0.001450691 -0.000214049 12 1 0.000331989 0.000065667 0.000871035 13 6 0.006770074 -0.005839241 -0.001432170 14 1 0.002247424 0.000036368 0.000005730 15 1 0.000352850 -0.000229701 -0.000571487 16 1 0.000807663 -0.001478839 -0.000347967 17 8 0.006374051 0.004693695 0.002195203 18 16 0.005667648 -0.010474457 -0.006136815 19 8 -0.002253714 -0.001824234 0.000582444 ------------------------------------------------------------------- Cartesian Forces: Max 0.014478609 RMS 0.005213466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012324546 RMS 0.002841310 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 13 14 DE= -1.94D-03 DEPred=-2.26D-03 R= 8.56D-01 TightC=F SS= 1.41D+00 RLast= 4.30D-01 DXNew= 3.3550D+00 1.2903D+00 Trust test= 8.56D-01 RLast= 4.30D-01 DXMaxT set to 1.99D+00 ITU= 1 1 1 0 0 0 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00274 0.00570 0.01150 0.01323 0.01643 Eigenvalues --- 0.01798 0.02093 0.02623 0.02730 0.02832 Eigenvalues --- 0.02838 0.02839 0.02982 0.03186 0.04019 Eigenvalues --- 0.07165 0.08646 0.09403 0.10101 0.11376 Eigenvalues --- 0.12649 0.13484 0.14930 0.15705 0.15967 Eigenvalues --- 0.16000 0.16002 0.16049 0.16830 0.19340 Eigenvalues --- 0.19608 0.22463 0.24940 0.26954 0.28048 Eigenvalues --- 0.31657 0.33134 0.34103 0.34721 0.34870 Eigenvalues --- 0.35996 0.36030 0.36048 0.36273 0.37774 Eigenvalues --- 0.40413 0.46069 0.47147 0.60774 0.71128 Eigenvalues --- 1.16874 RFO step: Lambda=-6.73781071D-03 EMin= 2.74039880D-03 Quartic linear search produced a step of -0.06194. Iteration 1 RMS(Cart)= 0.04153337 RMS(Int)= 0.00146124 Iteration 2 RMS(Cart)= 0.00135051 RMS(Int)= 0.00064627 Iteration 3 RMS(Cart)= 0.00000131 RMS(Int)= 0.00064627 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064627 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05682 -0.00084 0.00016 0.00170 0.00186 2.05868 R2 2.85220 -0.00217 -0.00074 0.03435 0.03382 2.88602 R3 2.73374 -0.01155 0.00110 -0.09163 -0.09058 2.64316 R4 2.05661 0.00503 -0.00023 0.02890 0.02867 2.08528 R5 2.79895 0.00916 -0.00040 0.03752 0.03711 2.83606 R6 2.81663 -0.00116 0.00017 -0.00701 -0.00694 2.80969 R7 2.03704 -0.00365 0.00072 -0.02003 -0.01931 2.01773 R8 2.74078 0.00622 -0.00072 0.00870 0.00779 2.74857 R9 2.07609 0.00574 -0.00069 0.03025 0.02956 2.10566 R10 2.80907 0.00327 -0.00091 0.02167 0.02070 2.82976 R11 3.50577 0.00747 0.00956 0.00893 0.01859 3.52436 R12 2.79821 -0.00061 -0.00138 0.02849 0.02701 2.82522 R13 2.53436 -0.00073 -0.00010 0.00149 0.00139 2.53575 R14 2.54972 -0.01232 0.00066 -0.03622 -0.03557 2.51415 R15 2.04242 -0.00014 0.00001 -0.00021 -0.00020 2.04222 R16 2.04700 -0.00054 -0.00001 -0.00165 -0.00166 2.04534 R17 2.04711 -0.00206 0.00002 -0.00835 -0.00834 2.03877 R18 2.04463 -0.00152 0.00005 -0.00630 -0.00624 2.03839 R19 3.99445 -0.00822 0.00000 -0.06958 -0.06946 3.92499 R20 2.70053 -0.00020 0.00051 -0.00320 -0.00269 2.69784 A1 2.08781 -0.00188 0.00103 -0.01150 -0.01158 2.07623 A2 2.10310 -0.00075 0.00002 0.00534 0.00450 2.10761 A3 2.06726 0.00280 -0.00018 0.02142 0.02070 2.08796 A4 2.09017 -0.00076 0.00036 -0.01249 -0.01288 2.07730 A5 2.10576 0.00059 0.00014 -0.02167 -0.02221 2.08354 A6 1.12292 -0.00180 -0.00146 0.00433 0.00389 1.12681 A7 2.02367 -0.00037 -0.00028 0.00648 0.00449 2.02816 A8 1.90861 -0.00186 0.00069 -0.00084 -0.00084 1.90777 A9 1.98885 0.00466 0.00018 0.05288 0.05292 2.04177 A10 2.11907 -0.00034 -0.00116 0.00623 0.00523 2.12430 A11 2.02606 0.00012 0.00118 0.00483 0.00554 2.03160 A12 2.13491 0.00020 0.00005 -0.01260 -0.01235 2.12256 A13 2.02650 0.00150 0.00216 -0.03349 -0.03345 1.99304 A14 2.13080 -0.00088 0.00057 -0.02435 -0.02522 2.10558 A15 1.40563 -0.00354 -0.00119 0.01550 0.01484 1.42047 A16 1.97847 -0.00166 0.00102 -0.01298 -0.01571 1.96276 A17 1.88941 0.00424 -0.00038 0.07543 0.07532 1.96473 A18 1.92784 0.00130 -0.00544 0.02764 0.02220 1.95004 A19 2.04940 -0.00361 0.00068 -0.02385 -0.02343 2.02597 A20 2.07969 0.00296 -0.00105 0.02749 0.02657 2.10626 A21 2.15401 0.00065 0.00037 -0.00370 -0.00321 2.15080 A22 2.03140 0.00053 0.00086 -0.00018 0.00020 2.03160 A23 2.10066 0.00095 -0.00097 0.01433 0.01340 2.11406 A24 2.15094 -0.00148 0.00012 -0.01470 -0.01453 2.13641 A25 2.16215 -0.00019 -0.00005 -0.00071 -0.00080 2.16135 A26 2.15263 0.00017 0.00001 0.00181 0.00178 2.15441 A27 1.96834 0.00003 0.00004 -0.00094 -0.00094 1.96741 A28 2.16345 -0.00062 0.00012 -0.00620 -0.00608 2.15737 A29 2.15937 -0.00051 -0.00003 -0.00370 -0.00374 2.15563 A30 1.96034 0.00113 -0.00009 0.00990 0.00981 1.97015 A31 2.03463 0.00017 -0.00068 -0.00428 -0.00578 2.02885 A32 1.56056 0.00099 -0.00011 0.01726 0.01657 1.57714 A33 2.20579 -0.00098 0.00392 -0.03974 -0.03638 2.16941 A34 2.06964 -0.00032 0.00336 -0.04967 -0.04679 2.02285 D1 -0.03433 0.00121 0.00562 0.08761 0.09257 0.05824 D2 2.71666 -0.00048 0.00622 0.00760 0.01375 2.73041 D3 -1.75455 0.00408 0.00567 0.08146 0.08655 -1.66800 D4 -2.93881 0.00051 0.00077 0.01569 0.01578 -2.92303 D5 -0.18781 -0.00118 0.00137 -0.06433 -0.06305 -0.25086 D6 1.62416 0.00339 0.00082 0.00953 0.00975 1.63391 D7 -0.10955 -0.00064 -0.00054 -0.08653 -0.08765 -0.19720 D8 3.11524 -0.00041 -0.00165 -0.06563 -0.06813 3.04711 D9 2.79278 -0.00009 0.00444 -0.01629 -0.01164 2.78113 D10 -0.26562 0.00014 0.00333 0.00462 0.00787 -0.25775 D11 0.35345 0.00103 -0.00262 0.03679 0.03333 0.38678 D12 -2.77479 0.00092 -0.00280 0.04133 0.03788 -2.73691 D13 3.11863 -0.00069 -0.00192 -0.04409 -0.04685 3.07178 D14 -0.00961 -0.00081 -0.00210 -0.03955 -0.04230 -0.05191 D15 -0.92567 0.00076 -0.00101 0.01214 0.01141 -0.91426 D16 2.22927 0.00064 -0.00119 0.01669 0.01596 2.24524 D17 -1.24936 -0.00028 -0.00379 -0.00642 -0.01076 -1.26012 D18 3.03523 0.00019 -0.00369 0.00655 0.00271 3.03794 D19 0.73892 -0.00163 -0.00408 -0.04738 -0.05202 0.68690 D20 3.12851 -0.00188 0.00106 -0.06106 -0.05877 3.06973 D21 0.58145 0.00052 -0.00721 0.07256 0.06506 0.64651 D22 -1.30844 0.00116 -0.00004 0.03131 0.03141 -1.27704 D23 0.07094 -0.00162 -0.00001 -0.04093 -0.04020 0.03074 D24 -2.47612 0.00078 -0.00828 0.09268 0.08364 -2.39248 D25 1.91717 0.00142 -0.00111 0.05144 0.04998 1.96716 D26 -0.41199 0.00025 0.00586 -0.08919 -0.08269 -0.49468 D27 2.74950 0.00062 0.00516 -0.05886 -0.05305 2.69645 D28 -2.97377 0.00162 -0.00248 0.04730 0.04458 -2.92919 D29 0.18772 0.00199 -0.00319 0.07764 0.07423 0.26194 D30 1.18557 -0.00367 0.00115 -0.06181 -0.06074 1.12483 D31 -1.93613 -0.00330 0.00045 -0.03147 -0.03109 -1.96722 D32 1.04377 -0.00236 -0.00294 -0.02608 -0.02942 1.01436 D33 -3.04159 -0.00242 0.00419 -0.09812 -0.09419 -3.13578 D34 3.04232 -0.00193 -0.00098 -0.05940 -0.06098 2.98134 D35 -1.04304 -0.00199 0.00614 -0.13144 -0.12575 -1.16880 D36 -1.06522 -0.00027 -0.00328 -0.00606 -0.00852 -1.07374 D37 1.13260 -0.00032 0.00385 -0.07811 -0.07329 1.05931 D38 -0.06399 0.00015 -0.00080 0.03558 0.03437 -0.02961 D39 3.05708 -0.00020 -0.00008 0.00465 0.00466 3.06175 D40 3.06363 0.00029 -0.00062 0.03108 0.02993 3.09357 D41 -0.09848 -0.00006 0.00010 0.00015 0.00022 -0.09826 D42 -0.05165 0.00082 -0.00009 0.03458 0.03437 -0.01728 D43 3.10223 0.00043 0.00002 0.01728 0.01718 3.11940 D44 3.10415 0.00073 -0.00028 0.03955 0.03940 -3.13964 D45 -0.02516 0.00034 -0.00017 0.02225 0.02220 -0.00296 D46 3.10006 0.00004 0.00054 -0.01000 -0.00932 3.09074 D47 -0.03309 -0.00006 0.00046 -0.00952 -0.00892 -0.04201 D48 -0.02023 0.00041 -0.00022 0.02229 0.02193 0.00171 D49 3.12982 0.00031 -0.00030 0.02277 0.02233 -3.13103 D50 0.18149 0.00174 0.00567 0.04495 0.05045 0.23193 D51 -2.12346 0.00239 -0.00121 0.10526 0.10367 -2.01979 Item Value Threshold Converged? Maximum Force 0.012325 0.000450 NO RMS Force 0.002841 0.000300 NO Maximum Displacement 0.226640 0.001800 NO RMS Displacement 0.041665 0.001200 NO Predicted change in Energy=-4.002799D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.337474 1.330848 -0.268680 2 1 0 3.262820 0.769146 -0.146065 3 6 0 1.043804 0.571336 -0.554962 4 1 0 1.064156 -0.531754 -0.576166 5 6 0 2.286868 2.698148 0.021644 6 1 0 3.082839 3.193214 0.532916 7 6 0 1.040477 3.379861 -0.290274 8 1 0 1.014494 4.449295 0.021531 9 6 0 -0.272848 1.203357 -0.209544 10 6 0 -0.275422 2.693657 -0.090572 11 6 0 -1.362272 0.447356 -0.004103 12 1 0 -1.371080 -0.630218 -0.085720 13 6 0 -1.388884 3.390032 0.122308 14 1 0 -2.363979 2.940130 0.225946 15 1 0 -2.328149 0.854086 0.266324 16 1 0 -1.412623 4.465520 0.201640 17 8 0 1.752478 1.099169 -1.750712 18 16 0 1.679047 3.156251 -2.028228 19 8 0 0.996693 3.603499 -3.199767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089407 0.000000 3 C 1.527219 2.265029 0.000000 4 H 2.277097 2.590646 1.103482 0.000000 5 C 1.398699 2.168331 2.530022 3.504949 0.000000 6 H 2.160216 2.523790 3.495051 4.379558 1.067736 7 C 2.425103 3.431536 2.820971 3.922120 1.454481 8 H 3.399884 4.315849 3.920685 5.017027 2.164590 9 C 2.614102 3.562796 1.500778 2.220946 2.973212 10 C 2.952321 4.028148 2.541704 3.526123 2.564750 11 C 3.812962 4.638445 2.471440 2.678332 4.287534 12 H 4.199121 4.840959 2.737806 2.486083 4.946729 13 C 4.275378 5.345972 3.784404 4.678213 3.741656 14 H 4.993807 6.042552 4.223030 4.944641 4.661617 15 H 4.720336 5.606801 3.482029 3.760064 4.975823 16 H 4.910254 5.970246 4.665956 5.631355 4.103929 17 O 1.610066 2.228214 1.486824 2.124442 2.446130 18 S 2.619472 3.427702 3.042340 4.010979 2.186614 19 O 3.943844 4.742782 4.023832 4.897770 3.586322 6 7 8 9 10 6 H 0.000000 7 C 2.209914 0.000000 8 H 2.473318 1.114265 0.000000 9 C 3.971323 2.543326 3.499537 0.000000 10 C 3.451987 1.497447 2.181449 1.495043 0.000000 11 C 5.252345 3.801931 4.654588 1.341860 2.496916 12 H 5.902434 4.683820 5.612835 2.140898 3.499804 13 C 4.494846 2.464167 2.628387 2.477339 1.330433 14 H 5.461328 3.471335 3.705867 2.752973 2.126735 15 H 5.900965 4.246997 4.915152 2.138389 2.779404 16 H 4.683768 2.727330 2.433845 3.479923 2.125585 17 O 3.371919 2.800246 3.861193 2.547154 3.067708 18 S 2.920866 1.865009 2.512988 3.306252 2.790780 19 O 4.295726 2.918405 3.330534 4.039041 3.480400 11 12 13 14 15 11 C 0.000000 12 H 1.080696 0.000000 13 C 2.945511 4.025668 0.000000 14 H 2.696343 3.718920 1.078872 0.000000 15 H 1.082349 1.800854 2.708133 2.086743 0.000000 16 H 4.023743 5.104002 1.078670 1.797911 3.726235 17 O 3.630037 3.939491 4.315601 4.923569 4.558511 18 S 4.548056 5.235834 3.753886 4.634012 5.159706 19 O 5.073286 5.764373 4.095453 4.844553 5.534225 16 17 18 19 16 H 0.000000 17 O 5.016159 0.000000 18 S 4.030499 2.077016 0.000000 19 O 4.256461 2.990425 1.427635 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 -0.375728 -1.680073 -0.804615 2 1 0 -0.734205 -2.674487 -1.068134 3 6 0 0.742686 -1.546459 0.226741 4 1 0 1.201024 -2.460842 0.640868 5 6 0 -0.785122 -0.556580 -1.530231 6 1 0 -1.307322 -0.646778 -2.457178 7 6 0 -0.347403 0.734896 -1.024260 8 1 0 -0.632429 1.598184 -1.668529 9 6 0 1.602499 -0.316397 0.225208 10 6 0 1.013229 0.896597 -0.420208 11 6 0 2.832779 -0.340334 0.760395 12 1 0 3.268927 -1.211780 1.227580 13 6 0 1.627157 2.076897 -0.414126 14 1 0 2.586108 2.248842 0.049351 15 1 0 3.497570 0.513777 0.765788 16 1 0 1.214287 2.965216 -0.865742 17 8 0 -0.637969 -1.403854 0.759752 18 16 0 -1.635518 0.350443 0.268495 19 8 0 -1.960314 1.210042 1.361079 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4771533 1.0267269 0.8352727 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 349.2429554457 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Exo_extra\init_exo_xtra.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999604 -0.006999 0.000880 0.027224 Ang= -3.22 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) = 0.601783805039E-01 A.U. after 18 cycles NFock= 17 Conv=0.86D-08 -V/T= 1.0017 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 -0.002797300 -0.024285242 0.003174283 2 1 -0.000464212 -0.002348962 0.000646687 3 6 0.004657731 0.007431315 0.000405992 4 1 -0.001055901 0.003981163 -0.000296291 5 6 0.003446823 0.008517721 0.008946964 6 1 0.002741073 0.002777608 0.000629164 7 6 -0.009478301 0.008460728 -0.000819744 8 1 -0.000905593 -0.002947089 -0.001473436 9 6 0.002068373 0.002158217 -0.001043127 10 6 0.012618887 -0.012817642 -0.006240716 11 6 0.005756712 0.001867772 -0.000453194 12 1 0.000366183 0.000194317 -0.000437128 13 6 -0.007694496 0.006044740 0.001815109 14 1 -0.001498645 0.000031382 0.000718405 15 1 0.000339469 0.000092064 -0.000066302 16 1 -0.000571956 0.001262025 0.000281360 17 8 -0.005560152 0.009766731 -0.006499281 18 16 0.002809942 -0.007777196 0.002538365 19 8 -0.004778638 -0.002409652 -0.001827111 ------------------------------------------------------------------- Cartesian Forces: Max 0.024285242 RMS 0.005698276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015526105 RMS 0.003630064 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 14 15 DE= -2.57D-03 DEPred=-4.00D-03 R= 6.41D-01 TightC=F SS= 1.41D+00 RLast= 4.22D-01 DXNew= 3.3550D+00 1.2661D+00 Trust test= 6.41D-01 RLast= 4.22D-01 DXMaxT set to 1.99D+00 ITU= 1 1 1 1 0 0 0 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00291 0.00510 0.01148 0.01322 0.01697 Eigenvalues --- 0.01842 0.02125 0.02668 0.02698 0.02832 Eigenvalues --- 0.02838 0.02841 0.02966 0.03292 0.04673 Eigenvalues --- 0.07086 0.07788 0.09010 0.09697 0.11440 Eigenvalues --- 0.12645 0.13663 0.15498 0.15865 0.15979 Eigenvalues --- 0.16000 0.16003 0.16087 0.16710 0.19262 Eigenvalues --- 0.20827 0.22392 0.25022 0.27001 0.30380 Eigenvalues --- 0.32525 0.33838 0.34660 0.34860 0.35663 Eigenvalues --- 0.36023 0.36036 0.36097 0.36473 0.38857 Eigenvalues --- 0.41037 0.44717 0.54039 0.61771 0.78095 Eigenvalues --- 1.17272 RFO step: Lambda=-4.65637640D-03 EMin= 2.91149304D-03 Quartic linear search produced a step of -0.19755. Iteration 1 RMS(Cart)= 0.06176573 RMS(Int)= 0.00338851 Iteration 2 RMS(Cart)= 0.00341091 RMS(Int)= 0.00053796 Iteration 3 RMS(Cart)= 0.00001302 RMS(Int)= 0.00053781 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00053781 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05868 0.00089 -0.00037 0.00121 0.00085 2.05953 R2 2.88602 -0.00846 -0.00668 -0.02085 -0.02765 2.85837 R3 2.64316 0.01553 0.01789 -0.05200 -0.03411 2.60905 R4 2.08528 -0.00399 -0.00566 0.00859 0.00293 2.08820 R5 2.83606 -0.00740 -0.00733 0.00656 -0.00108 2.83498 R6 2.80969 0.00166 0.00137 -0.01102 -0.00981 2.79988 R7 2.01773 0.00363 0.00382 -0.00636 -0.00254 2.01519 R8 2.74857 0.00992 -0.00154 0.05135 0.04991 2.79848 R9 2.10566 -0.00322 -0.00584 0.01168 0.00584 2.11150 R10 2.82976 -0.00501 -0.00409 -0.00525 -0.00918 2.82058 R11 3.52436 0.00096 -0.00367 -0.08895 -0.09235 3.43201 R12 2.82522 -0.00659 -0.00534 -0.01823 -0.02375 2.80147 R13 2.53575 -0.00661 -0.00027 -0.00437 -0.00464 2.53111 R14 2.51415 0.01246 0.00703 -0.01200 -0.00497 2.50918 R15 2.04222 -0.00016 0.00004 -0.00036 -0.00032 2.04190 R16 2.04534 -0.00028 0.00033 -0.00132 -0.00099 2.04435 R17 2.03877 0.00141 0.00165 -0.00271 -0.00106 2.03771 R18 2.03839 0.00129 0.00123 -0.00243 -0.00120 2.03719 R19 3.92499 -0.00772 0.01372 -0.10264 -0.08877 3.83622 R20 2.69784 0.00303 0.00053 -0.00981 -0.00928 2.68856 A1 2.07623 -0.00073 0.00229 -0.01123 -0.00853 2.06771 A2 2.10761 0.00372 -0.00089 0.01175 0.01131 2.11892 A3 2.08796 -0.00276 -0.00409 0.00688 0.00186 2.08981 A4 2.07730 -0.00248 0.00254 -0.00792 -0.00526 2.07204 A5 2.08354 0.00195 0.00439 -0.01282 -0.00952 2.07403 A6 1.12681 0.00769 -0.00077 0.03694 0.03603 1.16284 A7 2.02816 -0.00037 -0.00089 -0.00708 -0.00768 2.02047 A8 1.90777 0.00077 0.00017 -0.00129 -0.00074 1.90704 A9 2.04177 -0.00520 -0.01045 0.02277 0.01233 2.05410 A10 2.12430 0.00294 -0.00103 0.01273 0.01182 2.13612 A11 2.03160 -0.00362 -0.00109 -0.00195 -0.00404 2.02756 A12 2.12256 0.00082 0.00244 -0.00722 -0.00468 2.11789 A13 1.99304 0.00011 0.00661 -0.02538 -0.01988 1.97316 A14 2.10558 -0.00193 0.00498 -0.03622 -0.03197 2.07362 A15 1.42047 0.00527 -0.00293 0.04766 0.04483 1.46530 A16 1.96276 0.00130 0.00310 -0.01185 -0.00937 1.95339 A17 1.96473 0.00187 -0.01488 0.04704 0.03239 1.99712 A18 1.95004 -0.00607 -0.00439 0.00816 0.00439 1.95442 A19 2.02597 0.00438 0.00463 -0.00710 -0.00346 2.02251 A20 2.10626 -0.00481 -0.00525 0.00089 -0.00387 2.10240 A21 2.15080 0.00044 0.00063 0.00617 0.00731 2.15811 A22 2.03160 0.00023 -0.00004 -0.00249 -0.00302 2.02858 A23 2.11406 -0.00149 -0.00265 -0.00407 -0.00647 2.10759 A24 2.13641 0.00126 0.00287 0.00599 0.00916 2.14557 A25 2.16135 -0.00048 0.00016 -0.00268 -0.00252 2.15884 A26 2.15441 0.00002 -0.00035 0.00134 0.00099 2.15541 A27 1.96741 0.00046 0.00019 0.00132 0.00151 1.96892 A28 2.15737 0.00060 0.00120 -0.00076 0.00042 2.15779 A29 2.15563 0.00028 0.00074 -0.00209 -0.00136 2.15427 A30 1.97015 -0.00088 -0.00194 0.00292 0.00097 1.97112 A31 2.02885 -0.00140 0.00114 -0.01208 -0.01098 2.01787 A32 1.57714 0.00314 -0.00327 0.02479 0.02038 1.59752 A33 2.16941 -0.00340 0.00719 -0.09012 -0.08451 2.08490 A34 2.02285 -0.00345 0.00924 -0.07603 -0.06984 1.95301 D1 0.05824 0.00193 -0.01829 0.00577 -0.01255 0.04569 D2 2.73041 -0.00029 -0.00272 -0.06112 -0.06393 2.66648 D3 -1.66800 -0.00373 -0.01710 -0.01379 -0.03103 -1.69903 D4 -2.92303 -0.00001 -0.00312 -0.04704 -0.05009 -2.97312 D5 -0.25086 -0.00223 0.01246 -0.11394 -0.10147 -0.35233 D6 1.63391 -0.00568 -0.00193 -0.06660 -0.06857 1.56535 D7 -0.19720 0.00077 0.01731 0.04234 0.05972 -0.13747 D8 3.04711 -0.00074 0.01346 0.00419 0.01737 3.06448 D9 2.78113 0.00232 0.00230 0.09397 0.09651 2.87764 D10 -0.25775 0.00081 -0.00155 0.05582 0.05416 -0.20359 D11 0.38678 0.00415 -0.00658 0.06155 0.05493 0.44171 D12 -2.73691 0.00376 -0.00748 0.06329 0.05587 -2.68104 D13 3.07178 0.00141 0.00926 -0.00368 0.00569 3.07747 D14 -0.05191 0.00102 0.00836 -0.00194 0.00663 -0.04528 D15 -0.91426 -0.00355 -0.00225 0.01166 0.00960 -0.90466 D16 2.24524 -0.00394 -0.00315 0.01340 0.01054 2.25577 D17 -1.26012 -0.00459 0.00213 -0.05684 -0.05424 -1.31437 D18 3.03794 -0.00286 -0.00053 -0.05484 -0.05522 2.98272 D19 0.68690 0.00206 0.01028 -0.06555 -0.05522 0.63168 D20 3.06973 0.00054 0.01161 -0.06027 -0.04832 3.02141 D21 0.64651 0.00068 -0.01285 0.04608 0.03275 0.67926 D22 -1.27704 0.00482 -0.00620 0.01121 0.00508 -1.27195 D23 0.03074 -0.00110 0.00794 -0.09965 -0.09125 -0.06050 D24 -2.39248 -0.00096 -0.01652 0.00670 -0.01017 -2.40265 D25 1.96716 0.00318 -0.00987 -0.02817 -0.03784 1.92932 D26 -0.49468 -0.00173 0.01634 -0.09439 -0.07757 -0.57225 D27 2.69645 -0.00182 0.01048 -0.08194 -0.07102 2.62543 D28 -2.92919 -0.00118 -0.00881 0.01513 0.00644 -2.92275 D29 0.26194 -0.00127 -0.01466 0.02757 0.01299 0.27494 D30 1.12483 0.00026 0.01200 -0.04586 -0.03377 1.09106 D31 -1.96722 0.00016 0.00614 -0.03341 -0.02722 -1.99444 D32 1.01436 0.00029 0.00581 -0.04641 -0.04181 0.97255 D33 -3.13578 -0.00309 0.01861 -0.16358 -0.14445 3.00295 D34 2.98134 0.00247 0.01205 -0.05499 -0.04343 2.93791 D35 -1.16880 -0.00091 0.02484 -0.17216 -0.14607 -1.31487 D36 -1.07374 0.00072 0.00168 -0.02555 -0.02498 -1.09872 D37 1.05931 -0.00266 0.01448 -0.14272 -0.12762 0.93169 D38 -0.02961 -0.00044 -0.00679 0.04473 0.03846 0.00885 D39 3.06175 -0.00043 -0.00092 0.03179 0.03126 3.09300 D40 3.09357 -0.00010 -0.00591 0.04288 0.03736 3.13093 D41 -0.09826 -0.00009 -0.00004 0.02994 0.03016 -0.06810 D42 -0.01728 -0.00007 -0.00679 0.01391 0.00707 -0.01021 D43 3.11940 0.00022 -0.00339 0.00788 0.00443 3.12383 D44 -3.13964 -0.00053 -0.00778 0.01593 0.00820 -3.13144 D45 -0.00296 -0.00024 -0.00439 0.00989 0.00556 0.00260 D46 3.09074 0.00046 0.00184 0.00415 0.00594 3.09667 D47 -0.04201 -0.00006 0.00176 -0.00701 -0.00529 -0.04730 D48 0.00171 0.00039 -0.00433 0.01762 0.01333 0.01504 D49 -3.13103 -0.00013 -0.00441 0.00647 0.00210 -3.12893 D50 0.23193 -0.00133 -0.00997 0.06533 0.05616 0.28809 D51 -2.01979 0.00209 -0.02048 0.18676 0.16553 -1.85426 Item Value Threshold Converged? Maximum Force 0.015526 0.000450 NO RMS Force 0.003630 0.000300 NO Maximum Displacement 0.365441 0.001800 NO RMS Displacement 0.062123 0.001200 NO Predicted change in Energy=-3.063557D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.330229 1.327085 -0.206846 2 1 0 3.231557 0.741156 -0.027747 3 6 0 1.058961 0.598164 -0.581639 4 1 0 1.071534 -0.506145 -0.619498 5 6 0 2.293253 2.684559 0.042332 6 1 0 3.090281 3.197586 0.530940 7 6 0 1.044446 3.384424 -0.336756 8 1 0 1.021715 4.450518 -0.002963 9 6 0 -0.261186 1.223976 -0.240770 10 6 0 -0.261921 2.700320 -0.106066 11 6 0 -1.346305 0.461166 -0.054647 12 1 0 -1.344469 -0.615673 -0.143793 13 6 0 -1.362073 3.402272 0.138858 14 1 0 -2.335971 2.959047 0.272361 15 1 0 -2.317598 0.858619 0.207968 16 1 0 -1.373744 4.476626 0.227128 17 8 0 1.794570 1.135766 -1.750015 18 16 0 1.649303 3.140896 -2.031811 19 8 0 0.803310 3.462573 -3.129519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089854 0.000000 3 C 1.512586 2.246645 0.000000 4 H 2.261709 2.563519 1.105030 0.000000 5 C 1.380649 2.159199 2.503170 3.480116 0.000000 6 H 2.149600 2.523120 3.481535 4.372239 1.066391 7 C 2.429559 3.444678 2.797039 3.900924 1.480890 8 H 3.392581 4.317798 3.895752 4.995108 2.176573 9 C 2.593687 3.532385 1.500207 2.216505 2.956113 10 C 2.935161 4.006101 2.527837 3.510432 2.559528 11 C 3.780196 4.586496 2.466130 2.664713 4.266059 12 H 4.157125 4.774355 2.727927 2.464825 4.915200 13 C 4.249589 5.311378 3.774062 4.666184 3.726370 14 H 4.966524 6.000540 4.222399 4.941059 4.643056 15 H 4.689757 5.555401 3.477422 3.746130 4.961999 16 H 4.881327 5.935275 4.649153 5.614639 4.085648 17 O 1.644660 2.277467 1.481634 2.120548 2.420734 18 S 2.661591 3.504077 2.986133 3.953398 2.219230 19 O 3.928588 4.787847 3.842120 4.703495 3.589689 6 7 8 9 10 6 H 0.000000 7 C 2.230077 0.000000 8 H 2.476662 1.117358 0.000000 9 C 3.965224 2.526148 3.480367 0.000000 10 C 3.448233 1.492586 2.172912 1.482476 0.000000 11 C 5.245398 3.786914 4.639517 1.339405 2.488441 12 H 5.887547 4.663146 5.593295 2.137104 3.488429 13 C 4.474269 2.453133 2.607945 2.470029 1.327802 14 H 5.437645 3.461097 3.684339 2.752909 2.124107 15 H 5.900867 4.240254 4.908894 2.136278 2.777820 16 H 4.653576 2.712658 2.406626 3.469358 2.121893 17 O 3.336574 2.759792 3.825843 2.551810 3.062606 18 S 2.940633 1.816142 2.495035 3.245362 2.748705 19 O 4.324282 2.804243 3.286197 3.806486 3.294999 11 12 13 14 15 11 C 0.000000 12 H 1.080524 0.000000 13 C 2.947507 4.027913 0.000000 14 H 2.706618 3.732945 1.078309 0.000000 15 H 1.081824 1.801180 2.718084 2.101495 0.000000 16 H 4.025427 5.105873 1.078037 1.797491 3.739145 17 O 3.632417 3.937138 4.320797 4.947296 4.562941 18 S 4.479263 5.161307 3.721358 4.607026 5.095262 19 O 4.804594 5.491776 3.921073 4.656331 5.259226 16 17 18 19 16 H 0.000000 17 O 5.010854 0.000000 18 S 4.003223 2.030039 0.000000 19 O 4.127342 2.880912 1.422723 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 -0.428353 -1.688168 -0.817099 2 1 0 -0.774068 -2.686693 -1.083954 3 6 0 0.630272 -1.554174 0.254943 4 1 0 1.051592 -2.472307 0.702841 5 6 0 -0.825057 -0.574848 -1.530776 6 1 0 -1.380163 -0.646110 -2.438503 7 6 0 -0.368271 0.733151 -1.007783 8 1 0 -0.612988 1.585706 -1.687307 9 6 0 1.544037 -0.364744 0.224745 10 6 0 1.012280 0.842802 -0.451126 11 6 0 2.767282 -0.434384 0.765881 12 1 0 3.158886 -1.317080 1.250677 13 6 0 1.679897 1.988947 -0.511953 14 1 0 2.661923 2.131221 -0.089895 15 1 0 3.471396 0.386895 0.757667 16 1 0 1.296244 2.875027 -0.991365 17 8 0 -0.747499 -1.351306 0.760740 18 16 0 -1.602151 0.428772 0.289624 19 8 0 -1.666368 1.300243 1.412368 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4615010 1.0675775 0.8700423 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 351.2271989400 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Exo_extra\init_exo_xtra.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999619 0.008476 -0.010043 0.024266 Ang= 3.16 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) = 0.553801959242E-01 A.U. after 18 cycles NFock= 17 Conv=0.99D-08 -V/T= 1.0016 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 0.005358114 -0.020360375 0.015658134 2 1 -0.000049909 -0.001604223 -0.001108162 3 6 0.001916512 0.003407467 0.001011282 4 1 -0.001276098 0.003723508 -0.001371230 5 6 -0.001910231 0.014637520 0.014719798 6 1 0.001937735 0.003565351 0.000960691 7 6 0.003120379 0.007025545 0.009386023 8 1 0.000022010 -0.003321369 -0.002766340 9 6 0.002537904 -0.003237265 -0.002649741 10 6 0.010195696 -0.008625840 -0.005718125 11 6 0.002724171 -0.000110212 0.000348858 12 1 -0.000011541 -0.000119872 -0.000679490 13 6 -0.011463483 0.007738848 0.003896585 14 1 -0.001974192 0.000000038 0.000477879 15 1 -0.000019662 0.000126001 0.000099362 16 1 -0.000908024 0.001763458 0.000248767 17 8 -0.010547143 0.010388622 -0.021015730 18 16 0.010992560 -0.012998382 -0.001387318 19 8 -0.010644796 -0.001998821 -0.010111246 ------------------------------------------------------------------- Cartesian Forces: Max 0.021015730 RMS 0.007222662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017762420 RMS 0.005141361 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 15 16 DE= -4.80D-03 DEPred=-3.06D-03 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 4.69D-01 DXNew= 3.3550D+00 1.4082D+00 Trust test= 1.57D+00 RLast= 4.69D-01 DXMaxT set to 1.99D+00 ITU= 1 1 1 1 1 0 0 0 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00047 0.00358 0.01119 0.01419 0.01679 Eigenvalues --- 0.01848 0.02181 0.02647 0.02730 0.02830 Eigenvalues --- 0.02838 0.02840 0.02976 0.03706 0.04748 Eigenvalues --- 0.05994 0.07568 0.09390 0.10669 0.11626 Eigenvalues --- 0.12873 0.15008 0.15511 0.15956 0.15991 Eigenvalues --- 0.16000 0.16059 0.16283 0.16862 0.19242 Eigenvalues --- 0.21040 0.22231 0.24932 0.27490 0.28894 Eigenvalues --- 0.31661 0.33716 0.34179 0.34844 0.35487 Eigenvalues --- 0.36014 0.36036 0.36072 0.36434 0.38068 Eigenvalues --- 0.40038 0.44206 0.57623 0.66945 1.02950 Eigenvalues --- 1.76782 RFO step: Lambda=-1.36521862D-02 EMin= 4.65571839D-04 Quartic linear search produced a step of 1.07365. Iteration 1 RMS(Cart)= 0.12510345 RMS(Int)= 0.01810418 Iteration 2 RMS(Cart)= 0.02209127 RMS(Int)= 0.00272794 Iteration 3 RMS(Cart)= 0.00044323 RMS(Int)= 0.00270003 Iteration 4 RMS(Cart)= 0.00000090 RMS(Int)= 0.00270003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05953 0.00064 0.00091 -0.00100 -0.00010 2.05943 R2 2.85837 0.00481 -0.02969 -0.10450 -0.13119 2.72719 R3 2.60905 0.01756 -0.03662 0.02548 -0.00813 2.60091 R4 2.08820 -0.00369 0.00314 -0.00921 -0.00607 2.08213 R5 2.83498 -0.00507 -0.00116 -0.03020 -0.03259 2.80239 R6 2.79988 0.00963 -0.01053 -0.01482 -0.02628 2.77360 R7 2.01519 0.00360 -0.00273 0.00454 0.00181 2.01699 R8 2.79848 0.00449 0.05358 0.06991 0.12288 2.92136 R9 2.11150 -0.00400 0.00627 -0.01144 -0.00516 2.10634 R10 2.82058 0.00142 -0.00986 -0.03984 -0.04914 2.77144 R11 3.43201 0.01490 -0.09915 -0.03855 -0.13824 3.29377 R12 2.80147 -0.00006 -0.02550 -0.06967 -0.09599 2.70549 R13 2.53111 -0.00215 -0.00498 -0.02188 -0.02686 2.50425 R14 2.50918 0.01776 -0.00534 0.01927 0.01393 2.52311 R15 2.04190 0.00018 -0.00035 -0.00069 -0.00104 2.04086 R16 2.04435 0.00009 -0.00107 -0.00230 -0.00336 2.04099 R17 2.03771 0.00184 -0.00114 0.00284 0.00169 2.03940 R18 2.03719 0.00179 -0.00129 0.00248 0.00120 2.03839 R19 3.83622 -0.00991 -0.09531 -0.23138 -0.32835 3.50786 R20 2.68856 0.01368 -0.00997 -0.00283 -0.01280 2.67576 A1 2.06771 -0.00022 -0.00915 -0.00886 -0.01897 2.04874 A2 2.11892 0.00341 0.01215 0.03642 0.04764 2.16656 A3 2.08981 -0.00271 0.00199 -0.01959 -0.02198 2.06783 A4 2.07204 -0.00074 -0.00564 -0.02368 -0.03138 2.04066 A5 2.07403 -0.00153 -0.01022 0.01907 0.00110 2.07513 A6 1.16284 0.01533 0.03868 0.11827 0.15994 1.32278 A7 2.02047 0.00001 -0.00825 -0.02991 -0.03901 1.98147 A8 1.90704 -0.00084 -0.00079 -0.00247 -0.00329 1.90375 A9 2.05410 -0.00763 0.01324 -0.02373 -0.01312 2.04098 A10 2.13612 0.00380 0.01269 0.02080 0.03487 2.17098 A11 2.02756 -0.00299 -0.00433 -0.02741 -0.03782 1.98974 A12 2.11789 -0.00061 -0.00502 0.00815 0.00448 2.12236 A13 1.97316 -0.00272 -0.02134 0.00269 -0.02416 1.94900 A14 2.07362 -0.00121 -0.03432 -0.02302 -0.05986 2.01376 A15 1.46530 0.01151 0.04813 0.06123 0.10601 1.57130 A16 1.95339 0.00226 -0.01006 -0.00588 -0.02000 1.93339 A17 1.99712 0.00287 0.03478 0.03701 0.07119 2.06831 A18 1.95442 -0.01134 0.00471 -0.05685 -0.04747 1.90696 A19 2.02251 0.00409 -0.00372 -0.00366 -0.01124 2.01127 A20 2.10240 -0.00407 -0.00415 -0.02385 -0.02613 2.07627 A21 2.15811 -0.00001 0.00785 0.02764 0.03745 2.19556 A22 2.02858 -0.00050 -0.00324 -0.00227 -0.00756 2.02102 A23 2.10759 0.00013 -0.00694 -0.01906 -0.02519 2.08241 A24 2.14557 0.00037 0.00983 0.02193 0.03294 2.17850 A25 2.15884 -0.00011 -0.00270 -0.00660 -0.00931 2.14953 A26 2.15541 -0.00005 0.00107 0.00145 0.00252 2.15792 A27 1.96892 0.00017 0.00163 0.00519 0.00681 1.97573 A28 2.15779 0.00054 0.00045 0.00539 0.00570 2.16349 A29 2.15427 0.00064 -0.00146 -0.00156 -0.00316 2.15110 A30 1.97112 -0.00118 0.00104 -0.00386 -0.00297 1.96816 A31 2.01787 -0.00088 -0.01179 -0.01930 -0.02845 1.98941 A32 1.59752 0.00422 0.02188 0.05560 0.07390 1.67142 A33 2.08490 -0.00235 -0.09073 -0.10135 -0.19647 1.88843 A34 1.95301 -0.00513 -0.07498 -0.06479 -0.14589 1.80712 D1 0.04569 0.00341 -0.01348 0.06816 0.05302 0.09871 D2 2.66648 -0.00126 -0.06864 -0.01183 -0.08341 2.58307 D3 -1.69903 -0.00321 -0.03331 0.00617 -0.02526 -1.72429 D4 -2.97312 -0.00119 -0.05378 -0.00669 -0.05811 -3.03123 D5 -0.35233 -0.00586 -0.10895 -0.08668 -0.19454 -0.54688 D6 1.56535 -0.00781 -0.07362 -0.06868 -0.13640 1.42895 D7 -0.13747 0.00070 0.06412 -0.02578 0.03736 -0.10012 D8 3.06448 -0.00303 0.01865 -0.05469 -0.03761 3.02688 D9 2.87764 0.00516 0.10362 0.04791 0.15134 3.02898 D10 -0.20359 0.00144 0.05815 0.01900 0.07638 -0.12721 D11 0.44171 0.00668 0.05898 0.10318 0.16339 0.60510 D12 -2.68104 0.00622 0.05998 0.09510 0.15730 -2.52374 D13 3.07747 0.00194 0.00611 0.02675 0.03305 3.11052 D14 -0.04528 0.00148 0.00712 0.01867 0.02696 -0.01832 D15 -0.90466 -0.00790 0.01031 -0.03769 -0.02700 -0.93166 D16 2.25577 -0.00836 0.01131 -0.04577 -0.03309 2.22269 D17 -1.31437 -0.00005 -0.05824 -0.01935 -0.07290 -1.38726 D18 2.98272 -0.00243 -0.05929 -0.01657 -0.07634 2.90637 D19 0.63168 0.00617 -0.05929 0.05543 -0.00315 0.62853 D20 3.02141 0.00257 -0.05188 0.00522 -0.04568 2.97573 D21 0.67926 0.00352 0.03516 0.03745 0.06841 0.74767 D22 -1.27195 0.01032 0.00546 0.07137 0.07483 -1.19713 D23 -0.06050 -0.00128 -0.09797 -0.02385 -0.11951 -0.18001 D24 -2.40265 -0.00033 -0.01092 0.00838 -0.00542 -2.40807 D25 1.92932 0.00647 -0.04063 0.04230 0.00100 1.93032 D26 -0.57225 -0.00510 -0.08329 -0.03201 -0.11164 -0.68390 D27 2.62543 -0.00504 -0.07625 -0.04442 -0.11647 2.50896 D28 -2.92275 -0.00208 0.00692 -0.00387 0.00301 -2.91974 D29 0.27494 -0.00201 0.01395 -0.01628 -0.00182 0.27312 D30 1.09106 0.00180 -0.03626 -0.00078 -0.03702 1.05404 D31 -1.99444 0.00186 -0.02923 -0.01319 -0.04184 -2.03628 D32 0.97255 0.00113 -0.04489 -0.00623 -0.06169 0.91086 D33 3.00295 -0.00298 -0.15509 -0.07887 -0.23656 2.76640 D34 2.93791 0.00350 -0.04663 0.02691 -0.02229 2.91562 D35 -1.31487 -0.00061 -0.15683 -0.04573 -0.19716 -1.51203 D36 -1.09872 -0.00105 -0.02682 -0.00024 -0.03270 -1.13142 D37 0.93169 -0.00516 -0.13702 -0.07288 -0.20757 0.72412 D38 0.00885 -0.00113 0.04129 -0.02461 0.02043 0.02928 D39 3.09300 -0.00121 0.03356 -0.01337 0.02340 3.11641 D40 3.13093 -0.00070 0.04011 -0.01688 0.02618 -3.12607 D41 -0.06810 -0.00078 0.03238 -0.00564 0.02916 -0.03894 D42 -0.01021 -0.00028 0.00759 0.00372 0.01082 0.00061 D43 3.12383 0.00020 0.00475 0.01206 0.01633 3.14016 D44 -3.13144 -0.00082 0.00881 -0.00460 0.00468 -3.12676 D45 0.00260 -0.00034 0.00597 0.00374 0.01019 0.01279 D46 3.09667 0.00006 0.00638 0.02674 0.03277 3.12944 D47 -0.04730 -0.00001 -0.00568 0.00729 0.00126 -0.04604 D48 0.01504 0.00016 0.01432 0.01439 0.02905 0.04409 D49 -3.12893 0.00009 0.00226 -0.00506 -0.00246 -3.13139 D50 0.28809 -0.00132 0.06029 -0.02550 0.03645 0.32454 D51 -1.85426 0.00070 0.17772 0.07890 0.25342 -1.60084 Item Value Threshold Converged? Maximum Force 0.017762 0.000450 NO RMS Force 0.005141 0.000300 NO Maximum Displacement 0.717352 0.001800 NO RMS Displacement 0.134178 0.001200 NO Predicted change in Energy=-1.408471D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.293575 1.295348 -0.095825 2 1 0 3.133656 0.634602 0.117134 3 6 0 1.096869 0.695023 -0.634553 4 1 0 1.078452 -0.404393 -0.704888 5 6 0 2.302295 2.653026 0.129919 6 1 0 3.094987 3.178498 0.614427 7 6 0 1.050765 3.387266 -0.403394 8 1 0 1.014665 4.445405 -0.054930 9 6 0 -0.218625 1.288562 -0.293428 10 6 0 -0.227599 2.713353 -0.153400 11 6 0 -1.261482 0.487175 -0.131083 12 1 0 -1.203340 -0.586256 -0.234578 13 6 0 -1.309534 3.445482 0.122443 14 1 0 -2.287912 3.029305 0.307536 15 1 0 -2.252073 0.837506 0.118905 16 1 0 -1.288983 4.520107 0.213480 17 8 0 1.787347 1.239392 -1.809767 18 16 0 1.559126 3.067199 -2.039591 19 8 0 0.423704 3.156333 -2.880892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089804 0.000000 3 C 1.443165 2.171908 0.000000 4 H 2.176374 2.445218 1.101818 0.000000 5 C 1.376345 2.182970 2.423066 3.397427 0.000000 6 H 2.166327 2.592335 3.423460 4.317883 1.067347 7 C 2.452610 3.490923 2.702542 3.803727 1.545917 8 H 3.400021 4.363708 3.795799 4.893574 2.214675 9 C 2.519968 3.440060 1.482963 2.172052 2.897589 10 C 2.893159 3.961367 2.461581 3.424945 2.546424 11 C 3.645931 4.404609 2.420434 2.568937 4.178462 12 H 3.973425 4.519263 2.663197 2.336845 4.786992 13 C 4.201561 5.257662 3.732137 4.605269 3.697750 14 H 4.915213 5.929945 4.218192 4.914030 4.609027 15 H 4.573690 5.389549 3.435609 3.648746 4.902908 16 H 4.830057 5.887797 4.587234 5.540654 4.048487 17 O 1.788015 2.427193 1.467728 2.103645 2.454774 18 S 2.730769 3.612220 2.795538 3.750258 2.330367 19 O 3.836180 4.763520 3.399594 4.224034 3.584328 6 7 8 9 10 6 H 0.000000 7 C 2.293118 0.000000 8 H 2.526031 1.114626 0.000000 9 C 3.921235 2.455198 3.397579 0.000000 10 C 3.441729 1.466584 2.133758 1.431683 0.000000 11 C 5.174730 3.719027 4.566643 1.325190 2.454644 12 H 5.776661 4.571473 5.501767 2.118507 3.441814 13 C 4.439948 2.418864 2.536377 2.452618 1.335173 14 H 5.393704 3.432246 3.611610 2.770071 2.134754 15 H 5.858057 4.205093 4.870188 2.123295 2.773345 16 H 4.602159 2.671756 2.320434 3.441729 2.127321 17 O 3.368497 2.670917 3.735641 2.515080 2.996017 18 S 3.068398 1.742990 2.476847 3.061541 2.622081 19 O 4.399262 2.566034 3.161804 3.255169 2.838950 11 12 13 14 15 11 C 0.000000 12 H 1.079975 0.000000 13 C 2.969540 4.048909 0.000000 14 H 2.776395 3.813459 1.079206 0.000000 15 H 1.080044 1.803300 2.773073 2.200193 0.000000 16 H 4.047718 5.126698 1.078669 1.796996 3.807629 17 O 3.560783 3.841670 4.265085 4.928945 4.494241 18 S 4.272559 4.923112 3.612022 4.506677 4.914862 19 O 4.186371 4.863869 3.479619 4.187490 4.640638 16 17 18 19 16 H 0.000000 17 O 4.931574 0.000000 18 S 3.911392 1.856282 0.000000 19 O 3.790556 2.584858 1.415950 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 -0.642293 -1.663170 -0.831024 2 1 0 -1.050292 -2.653161 -1.033826 3 6 0 0.282469 -1.539116 0.269952 4 1 0 0.588258 -2.471010 0.772016 5 6 0 -0.943564 -0.538476 -1.564935 6 1 0 -1.534274 -0.539089 -2.453918 7 6 0 -0.362781 0.768955 -0.979124 8 1 0 -0.481470 1.624177 -1.684035 9 6 0 1.365015 -0.529039 0.186178 10 6 0 1.018893 0.681617 -0.495165 11 6 0 2.546751 -0.809494 0.716247 12 1 0 2.765555 -1.744440 1.210561 13 6 0 1.835334 1.725650 -0.656742 14 1 0 2.860603 1.746875 -0.320501 15 1 0 3.387122 -0.131323 0.697340 16 1 0 1.544685 2.630249 -1.167381 17 8 0 -1.000983 -1.093776 0.825517 18 16 0 -1.454674 0.648695 0.374139 19 8 0 -0.924560 1.415908 1.439633 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4642516 1.1770110 0.9686265 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 357.2981195285 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Exo_extra\init_exo_xtra.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996337 0.010574 -0.027123 0.080409 Ang= 9.81 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) = 0.450542325050E-01 A.U. after 17 cycles NFock= 16 Conv=0.73D-08 -V/T= 1.0013 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 0.043758567 0.029717180 0.071396261 2 1 0.003213501 0.003397491 0.000409765 3 6 -0.008546948 -0.021072881 -0.019394227 4 1 -0.000444792 -0.003796937 -0.005510647 5 6 -0.014347096 -0.006347285 0.014357444 6 1 -0.000798760 0.003747429 -0.001229912 7 6 0.046342481 0.008160872 0.044479362 8 1 0.003985327 -0.000351781 -0.004068966 9 6 -0.000279986 -0.021173037 -0.004037236 10 6 -0.019452127 0.024704984 0.008322615 11 6 -0.017188077 -0.011853500 0.003740232 12 1 -0.001673295 -0.001728393 -0.000726673 13 6 -0.010242791 0.004018317 0.006859644 14 1 -0.000968661 -0.000240399 -0.001222360 15 1 -0.001736740 -0.000027919 0.000554017 16 1 -0.001091479 0.001215064 -0.000468403 17 8 -0.018713296 0.006836801 -0.053009617 18 16 0.028706276 -0.019358904 -0.026431920 19 8 -0.030522104 0.004152898 -0.034019380 ------------------------------------------------------------------- Cartesian Forces: Max 0.071396261 RMS 0.020050628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.069118905 RMS 0.014502244 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 16 17 DE= -1.03D-02 DEPred=-1.41D-02 R= 7.33D-01 TightC=F SS= 1.41D+00 RLast= 8.60D-01 DXNew= 3.3550D+00 2.5789D+00 Trust test= 7.33D-01 RLast= 8.60D-01 DXMaxT set to 2.58D+00 ITU= 1 1 1 1 1 1 0 0 0 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00159 0.00510 0.01175 0.01422 0.01679 Eigenvalues --- 0.01894 0.02302 0.02497 0.02792 0.02833 Eigenvalues --- 0.02838 0.02853 0.03264 0.03594 0.05153 Eigenvalues --- 0.05969 0.06895 0.09035 0.09803 0.10797 Eigenvalues --- 0.12580 0.15407 0.15808 0.15982 0.15988 Eigenvalues --- 0.16000 0.16074 0.16179 0.17245 0.18782 Eigenvalues --- 0.21181 0.21981 0.24895 0.27292 0.29131 Eigenvalues --- 0.32270 0.33603 0.34262 0.34842 0.35715 Eigenvalues --- 0.36014 0.36036 0.36074 0.36483 0.37290 Eigenvalues --- 0.39967 0.44398 0.56924 0.67663 1.06277 Eigenvalues --- 2.11129 RFO step: Lambda=-1.63188406D-02 EMin= 1.58691988D-03 Quartic linear search produced a step of -0.11122. Iteration 1 RMS(Cart)= 0.04504538 RMS(Int)= 0.00119924 Iteration 2 RMS(Cart)= 0.00137178 RMS(Int)= 0.00047434 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00047434 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047434 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05943 0.00050 0.00001 0.00098 0.00099 2.06042 R2 2.72719 0.06912 0.01459 -0.04948 -0.03437 2.69282 R3 2.60091 -0.01028 0.00090 0.02666 0.02807 2.62898 R4 2.08213 0.00415 0.00068 -0.00584 -0.00517 2.07697 R5 2.80239 0.01874 0.00362 -0.01144 -0.00809 2.79431 R6 2.77360 0.03405 0.00292 -0.00880 -0.00625 2.76735 R7 2.01699 0.00069 -0.00020 0.01229 0.01209 2.02908 R8 2.92136 -0.00452 -0.01367 0.06678 0.05301 2.97437 R9 2.10634 -0.00174 0.00057 -0.01724 -0.01667 2.08967 R10 2.77144 0.02980 0.00547 -0.02457 -0.01848 2.75296 R11 3.29377 0.06121 0.01537 0.09076 0.10580 3.39957 R12 2.70549 0.03237 0.01068 -0.03702 -0.02594 2.67955 R13 2.50425 0.02488 0.00299 -0.01550 -0.01251 2.49173 R14 2.52311 0.01378 -0.00155 0.01059 0.00904 2.53215 R15 2.04086 0.00170 0.00012 0.00037 0.00049 2.04134 R16 2.04099 0.00171 0.00037 -0.00136 -0.00098 2.04001 R17 2.03940 0.00076 -0.00019 0.00094 0.00075 2.04015 R18 2.03839 0.00115 -0.00013 0.00126 0.00113 2.03952 R19 3.50786 -0.00395 0.03652 -0.18486 -0.14902 3.35884 R20 2.67576 0.04495 0.00142 0.01270 0.01412 2.68988 A1 2.04874 0.00578 0.00211 0.00305 0.00541 2.05415 A2 2.16656 -0.00341 -0.00530 0.02345 0.01841 2.18497 A3 2.06783 -0.00224 0.00245 -0.02611 -0.02382 2.04401 A4 2.04066 0.00724 0.00349 -0.02126 -0.01823 2.02243 A5 2.07513 -0.01656 -0.00012 -0.00559 -0.00698 2.06815 A6 1.32278 0.03185 -0.01779 0.10914 0.09250 1.41527 A7 1.98147 0.00176 0.00434 -0.02252 -0.01814 1.96333 A8 1.90375 -0.00491 0.00037 -0.00123 -0.00134 1.90241 A9 2.04098 -0.01183 0.00146 -0.01774 -0.01688 2.02411 A10 2.17098 -0.00129 -0.00388 -0.00011 -0.00377 2.16722 A11 1.98974 0.00980 0.00421 -0.00253 0.00073 1.99047 A12 2.12236 -0.00861 -0.00050 0.00195 0.00159 2.12395 A13 1.94900 -0.01069 0.00269 0.01903 0.02283 1.97183 A14 2.01376 -0.00106 0.00666 -0.02223 -0.01565 1.99811 A15 1.57130 0.02810 -0.01179 0.04094 0.02827 1.59957 A16 1.93339 0.00445 0.00222 0.01562 0.01760 1.95100 A17 2.06831 0.00105 -0.00792 0.01481 0.00590 2.07422 A18 1.90696 -0.01907 0.00528 -0.06814 -0.06257 1.84438 A19 2.01127 -0.00231 0.00125 0.00099 0.00199 2.01326 A20 2.07627 0.00450 0.00291 -0.01691 -0.01392 2.06235 A21 2.19556 -0.00219 -0.00417 0.01610 0.01201 2.20758 A22 2.02102 -0.00433 0.00084 0.00065 0.00215 2.02316 A23 2.08241 0.00702 0.00280 -0.00894 -0.00646 2.07595 A24 2.17850 -0.00270 -0.00366 0.00831 0.00431 2.18281 A25 2.14953 0.00177 0.00104 -0.00393 -0.00291 2.14662 A26 2.15792 -0.00027 -0.00028 0.00057 0.00028 2.15820 A27 1.97573 -0.00150 -0.00076 0.00338 0.00261 1.97834 A28 2.16349 -0.00069 -0.00063 0.00245 0.00182 2.16532 A29 2.15110 0.00137 0.00035 -0.00201 -0.00165 2.14946 A30 1.96816 -0.00063 0.00033 -0.00066 -0.00032 1.96783 A31 1.98941 0.00543 0.00316 0.00265 0.00596 1.99537 A32 1.67142 -0.00026 -0.00822 0.02704 0.01781 1.68923 A33 1.88843 0.01192 0.02185 0.01879 0.03975 1.92818 A34 1.80712 0.00348 0.01623 0.02657 0.04282 1.84994 D1 0.09871 0.00499 -0.00590 -0.00323 -0.00917 0.08954 D2 2.58307 -0.00594 0.00928 -0.08836 -0.07905 2.50402 D3 -1.72429 -0.00315 0.00281 -0.05473 -0.05142 -1.77571 D4 -3.03123 -0.00727 0.00646 -0.03914 -0.03224 -3.06347 D5 -0.54688 -0.01820 0.02164 -0.12427 -0.10212 -0.64900 D6 1.42895 -0.01540 0.01517 -0.09064 -0.07449 1.35446 D7 -0.10012 0.00118 -0.00415 0.10104 0.09679 -0.00332 D8 3.02688 -0.00710 0.00418 0.04776 0.05249 3.07937 D9 3.02898 0.01439 -0.01683 0.13939 0.12167 -3.13253 D10 -0.12721 0.00612 -0.00849 0.08611 0.07737 -0.04985 D11 0.60510 0.00898 -0.01817 0.09467 0.07657 0.68167 D12 -2.52374 0.00930 -0.01750 0.07987 0.06251 -2.46123 D13 3.11052 0.00067 -0.00368 0.01246 0.00871 3.11922 D14 -0.01832 0.00099 -0.00300 -0.00235 -0.00535 -0.02368 D15 -0.93166 -0.01616 0.00300 -0.02874 -0.02592 -0.95758 D16 2.22269 -0.01584 0.00368 -0.04354 -0.03998 2.18270 D17 -1.38726 0.01805 0.00811 -0.05061 -0.04190 -1.42916 D18 2.90637 0.00127 0.00849 -0.05712 -0.04915 2.85722 D19 0.62853 0.01400 0.00035 -0.00793 -0.00800 0.62053 D20 2.97573 0.00730 0.00508 -0.00200 0.00217 2.97790 D21 0.74767 0.01165 -0.00761 -0.02193 -0.02987 0.71780 D22 -1.19713 0.01892 -0.00832 0.03784 0.02882 -1.16830 D23 -0.18001 -0.00066 0.01329 -0.05364 -0.04096 -0.22097 D24 -2.40807 0.00369 0.00060 -0.07357 -0.07300 -2.48107 D25 1.93032 0.01097 -0.00011 -0.01381 -0.01430 1.91602 D26 -0.68390 -0.01422 0.01242 -0.01547 -0.00319 -0.68709 D27 2.50896 -0.01396 0.01295 -0.01615 -0.00332 2.50565 D28 -2.91974 -0.00237 -0.00033 -0.03716 -0.03774 -2.95748 D29 0.27312 -0.00211 0.00020 -0.03784 -0.03787 0.23525 D30 1.05404 0.00843 0.00412 -0.01325 -0.00901 1.04503 D31 -2.03628 0.00869 0.00465 -0.01392 -0.00914 -2.04542 D32 0.91086 -0.00446 0.00686 -0.04997 -0.04440 0.86646 D33 2.76640 0.00158 0.02631 -0.00764 0.01844 2.78484 D34 2.91562 0.00016 0.00248 0.00047 0.00154 2.91716 D35 -1.51203 0.00620 0.02193 0.04280 0.06438 -1.44765 D36 -1.13142 -0.01094 0.00364 -0.02998 -0.02706 -1.15848 D37 0.72412 -0.00490 0.02309 0.01235 0.03579 0.75990 D38 0.02928 -0.00200 -0.00227 -0.00469 -0.00711 0.02216 D39 3.11641 -0.00196 -0.00260 -0.00456 -0.00734 3.10907 D40 -3.12607 -0.00229 -0.00291 0.01099 0.00808 -3.11800 D41 -0.03894 -0.00225 -0.00324 0.01112 0.00785 -0.03109 D42 0.00061 -0.00097 -0.00120 0.00454 0.00335 0.00396 D43 3.14016 -0.00032 -0.00182 0.01411 0.01230 -3.13072 D44 -3.12676 -0.00062 -0.00052 -0.01181 -0.01234 -3.13910 D45 0.01279 0.00003 -0.00113 -0.00224 -0.00339 0.00940 D46 3.12944 -0.00133 -0.00364 0.01205 0.00841 3.13785 D47 -0.04604 0.00052 -0.00014 0.00326 0.00312 -0.04292 D48 0.04409 -0.00103 -0.00323 0.01161 0.00838 0.05246 D49 -3.13139 0.00081 0.00027 0.00282 0.00309 -3.12830 D50 0.32454 0.00130 -0.00405 0.03463 0.03028 0.35481 D51 -1.60084 -0.01179 -0.02819 0.00177 -0.02730 -1.62814 Item Value Threshold Converged? Maximum Force 0.069119 0.000450 NO RMS Force 0.014502 0.000300 NO Maximum Displacement 0.195720 0.001800 NO RMS Displacement 0.045123 0.001200 NO Predicted change in Energy=-9.422176D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.282184 1.268165 -0.037606 2 1 0 3.084840 0.576908 0.220705 3 6 0 1.112559 0.727323 -0.645910 4 1 0 1.077374 -0.368129 -0.727958 5 6 0 2.312345 2.643990 0.166413 6 1 0 3.138031 3.170411 0.606926 7 6 0 1.047860 3.401967 -0.384886 8 1 0 1.009203 4.461750 -0.071567 9 6 0 -0.199796 1.310618 -0.293782 10 6 0 -0.217055 2.720555 -0.144170 11 6 0 -1.225630 0.494483 -0.151617 12 1 0 -1.147758 -0.575602 -0.277146 13 6 0 -1.304339 3.451677 0.136474 14 1 0 -2.281788 3.033903 0.325144 15 1 0 -2.223482 0.824963 0.094244 16 1 0 -1.284350 4.526522 0.232004 17 8 0 1.757622 1.274491 -1.841329 18 16 0 1.492589 3.015132 -2.084559 19 8 0 0.355484 3.123805 -2.933863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090329 0.000000 3 C 1.424979 2.159522 0.000000 4 H 2.146069 2.413084 1.099084 0.000000 5 C 1.391197 2.207380 2.402700 3.376080 0.000000 6 H 2.183217 2.622643 3.411864 4.306912 1.073745 7 C 2.489432 3.535108 2.688130 3.785788 1.573970 8 H 3.438113 4.414260 3.779748 4.874754 2.249236 9 C 2.495527 3.404682 1.478683 2.153569 2.881061 10 C 2.892574 3.953588 2.447977 3.399459 2.549546 11 C 3.593931 4.327305 2.401181 2.525884 4.151962 12 H 3.901456 4.414863 2.634888 2.279800 4.747086 13 C 4.202520 5.247503 3.725001 4.583745 3.705895 14 H 4.907062 5.903256 4.217209 4.895591 4.613381 15 H 4.529331 5.315619 3.418557 3.604876 4.887513 16 H 4.838362 5.889770 4.577097 5.518774 4.060103 17 O 1.878462 2.549531 1.464419 2.097744 2.492844 18 S 2.804527 3.714087 2.729139 3.668681 2.424175 19 O 3.942573 4.887471 3.398679 4.192940 3.697464 6 7 8 9 10 6 H 0.000000 7 C 2.325107 0.000000 8 H 2.580662 1.105804 0.000000 9 C 3.925710 2.436943 3.382409 0.000000 10 C 3.467437 1.456804 2.130901 1.417958 0.000000 11 C 5.174700 3.698194 4.554130 1.318568 2.443906 12 H 5.760398 4.544602 5.483581 2.111098 3.427615 13 C 4.476057 2.409799 2.532983 2.447299 1.339958 14 H 5.428856 3.424350 3.609259 2.772629 2.140460 15 H 5.874503 4.191920 4.868671 2.117009 2.770534 16 H 4.640803 2.661650 2.314462 3.434348 2.131230 17 O 3.390279 2.674162 3.721667 2.495535 2.978388 18 S 3.158431 1.798975 2.525570 2.996067 2.602838 19 O 4.503546 2.655945 3.226482 3.250541 2.876247 11 12 13 14 15 11 C 0.000000 12 H 1.080233 0.000000 13 C 2.972237 4.051491 0.000000 14 H 2.791313 3.831097 1.079601 0.000000 15 H 1.079525 1.804632 2.783205 2.221740 0.000000 16 H 4.050673 5.129285 1.079267 1.797629 3.821319 17 O 3.516153 3.782955 4.245874 4.909783 4.449461 18 S 4.180747 4.809526 3.598106 4.478051 4.832515 19 O 4.141757 4.796196 3.505636 4.193377 4.594037 16 17 18 19 16 H 0.000000 17 O 4.912026 0.000000 18 S 3.919458 1.777424 0.000000 19 O 3.831368 2.565071 1.423424 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 -0.617229 -1.734469 -0.800397 2 1 0 -0.978364 -2.749214 -0.969783 3 6 0 0.206439 -1.506349 0.339821 4 1 0 0.485980 -2.399541 0.916058 5 6 0 -0.907699 -0.635720 -1.602772 6 1 0 -1.522070 -0.676881 -2.482422 7 6 0 -0.321103 0.722905 -1.066653 8 1 0 -0.417585 1.551222 -1.792865 9 6 0 1.316884 -0.536655 0.225322 10 6 0 1.030563 0.627639 -0.531676 11 6 0 2.457118 -0.822852 0.822465 12 1 0 2.614612 -1.731423 1.385134 13 6 0 1.879584 1.645192 -0.729761 14 1 0 2.896564 1.663390 -0.367879 15 1 0 3.320764 -0.175414 0.804718 16 1 0 1.624699 2.523606 -1.302683 17 8 0 -1.055402 -0.977655 0.862088 18 16 0 -1.412988 0.690270 0.362694 19 8 0 -0.905115 1.526628 1.396476 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4294310 1.1843204 0.9862899 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 357.0825717964 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Exo_extra\init_exo_xtra.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999555 0.025937 0.008862 0.011777 Ang= 3.42 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) = 0.324418693005E-01 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 1.0009 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 0.052932284 0.060977148 0.088375211 2 1 0.003396468 0.006236446 -0.000081513 3 6 -0.008355926 -0.026665754 -0.028667369 4 1 0.000236711 -0.007366782 -0.007467309 5 6 -0.023906146 -0.023104962 0.003303820 6 1 -0.004932028 0.002425696 -0.001642146 7 6 0.065795641 -0.006005595 0.026190705 8 1 0.006113251 0.000251855 -0.004312074 9 6 0.001093197 -0.024491736 -0.005293521 10 6 -0.028489951 0.037717102 0.014411930 11 6 -0.026540840 -0.017833692 0.004569649 12 1 -0.002264788 -0.002322424 -0.000401706 13 6 -0.007866681 0.001767798 0.006563962 14 1 -0.000510543 -0.000305372 -0.001722345 15 1 -0.002484313 -0.000278480 0.000932359 16 1 -0.001008771 0.000792801 -0.000486028 17 8 -0.023917099 0.002801404 -0.055062302 18 16 0.027687313 -0.009457697 -0.017249716 19 8 -0.026977780 0.004862245 -0.021961606 ------------------------------------------------------------------- Cartesian Forces: Max 0.088375211 RMS 0.023912948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.086944317 RMS 0.016011210 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 -- RFO/linear search Update second derivatives using D2CorX and points 17 18 DE= -1.26D-02 DEPred=-9.42D-03 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 3.99D-01 DXNew= 4.3372D+00 1.1956D+00 Trust test= 1.34D+00 RLast= 3.99D-01 DXMaxT set to 2.58D+00 ITU= 1 1 1 1 1 1 1 0 0 0 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00138 0.00744 0.01141 0.01387 0.01669 Eigenvalues --- 0.01844 0.02182 0.02692 0.02758 0.02837 Eigenvalues --- 0.02839 0.02851 0.03620 0.03653 0.05603 Eigenvalues --- 0.06015 0.06826 0.09363 0.09657 0.11656 Eigenvalues --- 0.12763 0.15652 0.15923 0.15961 0.15991 Eigenvalues --- 0.16003 0.16060 0.16294 0.17005 0.19800 Eigenvalues --- 0.21086 0.22377 0.24982 0.26165 0.28316 Eigenvalues --- 0.33506 0.33567 0.34289 0.34872 0.35293 Eigenvalues --- 0.36016 0.36035 0.36072 0.36383 0.39513 Eigenvalues --- 0.42327 0.42750 0.54034 0.67995 0.75281 Eigenvalues --- 1.18223 RFO step: Lambda=-6.72831162D-02 EMin= 1.38446114D-03 Quartic linear search produced a step of 0.74141. Iteration 1 RMS(Cart)= 0.09061158 RMS(Int)= 0.00781293 Iteration 2 RMS(Cart)= 0.00795421 RMS(Int)= 0.00307507 Iteration 3 RMS(Cart)= 0.00009578 RMS(Int)= 0.00307432 Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00307432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06042 -0.00147 0.00073 -0.00253 -0.00179 2.05863 R2 2.69282 0.08694 -0.02548 0.16889 0.14634 2.83916 R3 2.62898 -0.03389 0.02081 -0.11991 -0.09350 2.53548 R4 2.07697 0.00789 -0.00383 0.00737 0.00354 2.08050 R5 2.79431 0.02578 -0.00600 0.06284 0.05455 2.84886 R6 2.76735 0.03397 -0.00464 0.03539 0.02906 2.79641 R7 2.02908 -0.00328 0.00896 0.01288 0.02184 2.05093 R8 2.97437 -0.01889 0.03930 0.10056 0.14169 3.11606 R9 2.08967 -0.00119 -0.01236 -0.01544 -0.02780 2.06187 R10 2.75296 0.03575 -0.01370 0.06234 0.04993 2.80289 R11 3.39957 0.04294 0.07844 0.07689 0.15361 3.55318 R12 2.67955 0.04085 -0.01923 0.08815 0.06771 2.74726 R13 2.49173 0.03754 -0.00928 0.01976 0.01048 2.50222 R14 2.53215 0.00976 0.00670 -0.00583 0.00088 2.53303 R15 2.04134 0.00218 0.00036 0.00335 0.00371 2.04506 R16 2.04001 0.00242 -0.00073 0.00144 0.00072 2.04072 R17 2.04015 0.00028 0.00055 -0.00253 -0.00197 2.03818 R18 2.03952 0.00073 0.00084 -0.00089 -0.00005 2.03947 R19 3.35884 -0.00139 -0.11049 -0.10629 -0.22032 3.13853 R20 2.68988 0.03503 0.01047 0.03398 0.04445 2.73433 A1 2.05415 0.00788 0.00401 0.01641 0.01920 2.07334 A2 2.18497 -0.00576 0.01365 0.01511 0.02769 2.21266 A3 2.04401 -0.00226 -0.01766 -0.03290 -0.05808 1.98593 A4 2.02243 0.01220 -0.01351 -0.00822 -0.02285 1.99958 A5 2.06815 -0.02120 -0.00517 -0.05813 -0.07193 1.99622 A6 1.41527 0.03040 0.06858 0.16218 0.23341 1.64868 A7 1.96333 0.00104 -0.01345 0.00567 -0.01176 1.95157 A8 1.90241 -0.00519 -0.00099 -0.01703 -0.02245 1.87996 A9 2.02411 -0.01083 -0.01251 -0.05022 -0.05981 1.96430 A10 2.16722 -0.00474 -0.00279 -0.00410 -0.00450 2.16272 A11 1.99047 0.01756 0.00054 0.04201 0.03593 2.02641 A12 2.12395 -0.01320 0.00118 -0.03946 -0.03622 2.08773 A13 1.97183 -0.01185 0.01692 -0.03715 -0.01647 1.95536 A14 1.99811 0.00010 -0.01161 -0.05125 -0.06477 1.93334 A15 1.59957 0.02946 0.02096 0.11930 0.13633 1.73590 A16 1.95100 0.00275 0.01305 0.01971 0.02935 1.98035 A17 2.07422 -0.00312 0.00438 -0.01919 -0.01804 2.05618 A18 1.84438 -0.01396 -0.04639 -0.02184 -0.06204 1.78235 A19 2.01326 -0.00773 0.00147 -0.01200 -0.01602 1.99723 A20 2.06235 0.00973 -0.01032 0.02826 0.02059 2.08294 A21 2.20758 -0.00200 0.00891 -0.01627 -0.00468 2.20290 A22 2.02316 -0.00625 0.00159 -0.03689 -0.03708 1.98608 A23 2.07595 0.00897 -0.00479 0.04652 0.04255 2.11850 A24 2.18281 -0.00271 0.00319 -0.01046 -0.00640 2.17641 A25 2.14662 0.00249 -0.00215 0.00533 0.00316 2.14978 A26 2.15820 -0.00019 0.00021 -0.00204 -0.00185 2.15635 A27 1.97834 -0.00230 0.00194 -0.00330 -0.00139 1.97696 A28 2.16532 -0.00103 0.00135 -0.00625 -0.00490 2.16041 A29 2.14946 0.00146 -0.00122 0.00198 0.00075 2.15021 A30 1.96783 -0.00037 -0.00024 0.00455 0.00431 1.97214 A31 1.99537 0.00429 0.00442 0.04338 0.04817 2.04354 A32 1.68923 0.00018 0.01320 -0.00709 -0.00241 1.68682 A33 1.92818 0.00025 0.02947 0.00929 0.03734 1.96552 A34 1.84994 0.00592 0.03175 0.05027 0.08680 1.93674 D1 0.08954 0.00419 -0.00680 0.06075 0.05300 0.14255 D2 2.50402 -0.00577 -0.05861 -0.01838 -0.07550 2.42852 D3 -1.77571 -0.00380 -0.03812 0.00505 -0.03289 -1.80859 D4 -3.06347 -0.00935 -0.02390 -0.06361 -0.08529 3.13442 D5 -0.64900 -0.01931 -0.07571 -0.14273 -0.21379 -0.86279 D6 1.35446 -0.01735 -0.05523 -0.11931 -0.17118 1.18328 D7 -0.00332 -0.00055 0.07177 -0.05831 0.01325 0.00993 D8 3.07937 -0.00824 0.03892 -0.08924 -0.04930 3.03007 D9 -3.13253 0.01402 0.09021 0.07645 0.16480 -2.96773 D10 -0.04985 0.00633 0.05736 0.04552 0.10225 0.05240 D11 0.68167 0.00561 0.05677 0.10150 0.15491 0.83658 D12 -2.46123 0.00627 0.04635 0.09763 0.14116 -2.32007 D13 3.11922 0.00076 0.00645 0.02060 0.02647 -3.13750 D14 -0.02368 0.00142 -0.00397 0.01673 0.01271 -0.01096 D15 -0.95758 -0.01509 -0.01922 -0.04222 -0.06104 -1.01862 D16 2.18270 -0.01443 -0.02964 -0.04609 -0.07479 2.10791 D17 -1.42916 0.02930 -0.03106 0.02881 0.00809 -1.42107 D18 2.85722 0.00699 -0.03644 -0.01256 -0.04695 2.81027 D19 0.62053 0.01905 -0.00593 0.03598 0.03055 0.65108 D20 2.97790 0.00707 0.00161 0.03329 0.03192 3.00982 D21 0.71780 0.01416 -0.02215 0.08727 0.06144 0.77924 D22 -1.16830 0.01530 0.02137 0.06249 0.08161 -1.08669 D23 -0.22097 -0.00013 -0.03037 0.00445 -0.02672 -0.24769 D24 -2.48107 0.00697 -0.05412 0.05843 0.00280 -2.47827 D25 1.91602 0.00810 -0.01060 0.03365 0.02297 1.93898 D26 -0.68709 -0.01586 -0.00236 -0.10230 -0.10294 -0.79002 D27 2.50565 -0.01605 -0.00246 -0.08491 -0.08613 2.41952 D28 -2.95748 -0.00164 -0.02798 -0.02136 -0.04942 -3.00690 D29 0.23525 -0.00183 -0.02808 -0.00397 -0.03262 0.20264 D30 1.04503 0.01115 -0.00668 0.00614 0.00006 1.04509 D31 -2.04542 0.01096 -0.00677 0.02353 0.01687 -2.02856 D32 0.86646 -0.00540 -0.03292 -0.06085 -0.10496 0.76150 D33 2.78484 0.00126 0.01367 -0.00629 0.00173 2.78657 D34 2.91716 -0.00170 0.00114 -0.03515 -0.04051 2.87666 D35 -1.44765 0.00496 0.04773 0.01941 0.06619 -1.38146 D36 -1.15848 -0.01276 -0.02006 -0.04216 -0.06619 -1.22467 D37 0.75990 -0.00610 0.02653 0.01240 0.04050 0.80040 D38 0.02216 -0.00252 -0.00527 0.02351 0.01768 0.03984 D39 3.10907 -0.00195 -0.00544 0.00672 0.00181 3.11088 D40 -3.11800 -0.00325 0.00599 0.02771 0.03252 -3.08548 D41 -0.03109 -0.00268 0.00582 0.01092 0.01664 -0.01445 D42 0.00396 -0.00091 0.00248 -0.00046 0.00180 0.00576 D43 -3.13072 -0.00072 0.00912 0.00164 0.01054 -3.12019 D44 -3.13910 -0.00018 -0.00915 -0.00480 -0.01372 3.13036 D45 0.00940 0.00001 -0.00251 -0.00270 -0.00499 0.00441 D46 3.13785 -0.00143 0.00623 -0.01696 -0.01060 3.12725 D47 -0.04292 0.00071 0.00231 -0.00728 -0.00484 -0.04775 D48 0.05246 -0.00157 0.00621 0.00275 0.00883 0.06129 D49 -3.12830 0.00057 0.00229 0.01243 0.01459 -3.11371 D50 0.35481 -0.00152 0.02245 0.00060 0.02242 0.37724 D51 -1.62814 -0.00337 -0.02024 -0.01960 -0.04260 -1.67073 Item Value Threshold Converged? Maximum Force 0.086944 0.000450 NO RMS Force 0.016011 0.000300 NO Maximum Displacement 0.419306 0.001800 NO RMS Displacement 0.093665 0.001200 NO Predicted change in Energy=-4.840237D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.305621 1.256941 0.138796 2 1 0 3.081818 0.555531 0.442592 3 6 0 1.162453 0.754070 -0.696395 4 1 0 1.132265 -0.339503 -0.820045 5 6 0 2.332312 2.591765 0.272001 6 1 0 3.162708 3.140686 0.704453 7 6 0 1.086082 3.415641 -0.425978 8 1 0 1.100578 4.475626 -0.167696 9 6 0 -0.183587 1.311456 -0.308832 10 6 0 -0.209568 2.754650 -0.135571 11 6 0 -1.212477 0.488789 -0.175091 12 1 0 -1.139306 -0.580341 -0.325944 13 6 0 -1.302352 3.466470 0.174055 14 1 0 -2.265830 3.027353 0.379413 15 1 0 -2.209170 0.816332 0.080858 16 1 0 -1.299217 4.541204 0.272534 17 8 0 1.675933 1.335660 -1.956510 18 16 0 1.374231 2.946824 -2.223912 19 8 0 0.193398 3.123781 -3.041212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089381 0.000000 3 C 1.502417 2.240686 0.000000 4 H 2.201084 2.489196 1.100955 0.000000 5 C 1.341720 2.176490 2.384006 3.350375 0.000000 6 H 2.145475 2.599642 3.414577 4.307959 1.085304 7 C 2.542878 3.594107 2.676363 3.776046 1.648950 8 H 3.450507 4.434514 3.759433 4.859221 2.293346 9 C 2.529723 3.434958 1.507550 2.172204 2.882067 10 C 2.940167 4.000452 2.489836 3.441337 2.579496 11 C 3.614636 4.339004 2.445899 2.569017 4.145832 12 H 3.931807 4.438326 2.686257 2.337129 4.740456 13 C 4.230925 5.269404 3.766969 4.626124 3.739717 14 H 4.908198 5.891624 4.251858 4.931679 4.619976 15 H 4.536610 5.309748 3.460612 3.648667 4.879934 16 H 4.878434 5.925198 4.619634 5.561216 4.121688 17 O 2.189295 2.888046 1.479797 2.096019 2.641003 18 S 3.050505 3.967919 2.680733 3.581805 2.696956 19 O 4.249591 5.203438 3.471709 4.220117 3.979368 6 7 8 9 10 6 H 0.000000 7 C 2.380304 0.000000 8 H 2.606739 1.091095 0.000000 9 C 3.945950 2.460361 3.417744 0.000000 10 C 3.496699 1.483224 2.163163 1.453789 0.000000 11 C 5.191184 3.729984 4.609246 1.324115 2.478207 12 H 5.780578 4.574957 5.532172 2.119573 3.467394 13 C 4.508238 2.463177 2.628548 2.475662 1.340423 14 H 5.439440 3.469111 3.705338 2.784550 2.137238 15 H 5.886303 4.227526 4.940308 2.121319 2.793264 16 H 4.696464 2.728454 2.440721 3.466105 2.132055 17 O 3.542506 2.648919 3.659273 2.484601 2.980682 18 S 3.436794 1.880262 2.576848 2.961208 2.628025 19 O 4.779863 2.778761 3.302658 3.300384 2.956584 11 12 13 14 15 11 C 0.000000 12 H 1.082197 0.000000 13 C 2.999427 4.080841 0.000000 14 H 2.803806 3.844742 1.078557 0.000000 15 H 1.079904 1.805767 2.802541 2.231806 0.000000 16 H 4.077984 5.158873 1.079241 1.799308 3.839195 17 O 3.497650 3.775629 4.236725 4.884245 4.417533 18 S 4.114688 4.728746 3.631029 4.475916 4.763583 19 O 4.139362 4.782186 3.562674 4.213997 4.565521 16 17 18 19 16 H 0.000000 17 O 4.908733 0.000000 18 S 3.990189 1.660836 0.000000 19 O 3.901012 2.563564 1.446948 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 -0.423911 -1.999071 -0.656975 2 1 0 -0.687765 -3.055902 -0.672467 3 6 0 0.150621 -1.415031 0.602417 4 1 0 0.391145 -2.154584 1.381719 5 6 0 -0.719249 -1.083607 -1.592343 6 1 0 -1.280715 -1.300077 -2.495549 7 6 0 -0.333015 0.477356 -1.227306 8 1 0 -0.477968 1.144632 -2.078317 9 6 0 1.285171 -0.447874 0.378559 10 6 0 1.025428 0.558979 -0.637454 11 6 0 2.387982 -0.562585 1.102388 12 1 0 2.525279 -1.327848 1.855165 13 6 0 1.876174 1.537582 -0.977014 14 1 0 2.866833 1.641349 -0.563358 15 1 0 3.233126 0.103577 1.012093 16 1 0 1.648066 2.288079 -1.718284 17 8 0 -1.103759 -0.736546 0.997367 18 16 0 -1.432495 0.723844 0.277943 19 8 0 -0.995402 1.822142 1.112418 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3286932 1.1633951 0.9761917 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 353.3117169935 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Exo_extra\init_exo_xtra.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995355 0.092152 0.023541 -0.014901 Ang= 11.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.661087801507E-02 A.U. after 16 cycles NFock= 15 Conv=0.41D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002215781 0.009387802 0.014676642 2 1 -0.003951032 0.004036740 0.001893427 3 6 0.019705038 -0.000115925 -0.008718117 4 1 0.003190164 -0.002355901 -0.006655862 5 6 -0.035871297 0.027528205 -0.021608860 6 1 -0.010266046 0.003614626 -0.000634439 7 6 0.054111277 -0.038760248 0.023728693 8 1 0.005174819 0.000622380 -0.004114050 9 6 0.009674855 -0.007090411 -0.004318262 10 6 -0.009007920 0.017944762 0.006258948 11 6 -0.014454406 -0.010531477 0.002125535 12 1 -0.001446112 -0.000701371 -0.000028684 13 6 0.001005951 -0.000525788 0.004397734 14 1 -0.000902820 -0.000348115 -0.001456035 15 1 -0.001741736 -0.000103267 0.000974713 16 1 -0.000503529 0.000499763 -0.000363331 17 8 -0.019312241 -0.020988581 -0.004377098 18 16 0.016361984 0.014307974 -0.003435178 19 8 -0.009551167 0.003578834 0.001654224 ------------------------------------------------------------------- Cartesian Forces: Max 0.054111277 RMS 0.013841150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059224466 RMS 0.008105349 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 -- RFO/linear search Update second derivatives using D2CorX and points 18 19 DE= -3.91D-02 DEPred=-4.84D-02 R= 8.07D-01 TightC=F SS= 1.41D+00 RLast= 7.09D-01 DXNew= 4.3372D+00 2.1281D+00 Trust test= 8.07D-01 RLast= 7.09D-01 DXMaxT set to 2.58D+00 ITU= 1 1 1 1 1 1 1 1 0 0 0 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00207 0.00941 0.01269 0.01477 0.01693 Eigenvalues --- 0.02025 0.02377 0.02726 0.02813 0.02837 Eigenvalues --- 0.02840 0.02885 0.04300 0.04374 0.05402 Eigenvalues --- 0.06555 0.07096 0.08562 0.09091 0.11120 Eigenvalues --- 0.13406 0.15212 0.15534 0.15674 0.15979 Eigenvalues --- 0.15998 0.16009 0.16041 0.16456 0.18812 Eigenvalues --- 0.20999 0.21986 0.24984 0.26096 0.32332 Eigenvalues --- 0.32869 0.34230 0.34840 0.34890 0.36009 Eigenvalues --- 0.36030 0.36055 0.36220 0.37360 0.39327 Eigenvalues --- 0.40132 0.42343 0.48935 0.60277 0.68384 Eigenvalues --- 1.17300 RFO step: Lambda=-2.33926806D-02 EMin= 2.06869797D-03 Quartic linear search produced a step of 0.05438. Iteration 1 RMS(Cart)= 0.05691407 RMS(Int)= 0.00150191 Iteration 2 RMS(Cart)= 0.00170985 RMS(Int)= 0.00060143 Iteration 3 RMS(Cart)= 0.00000164 RMS(Int)= 0.00060143 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060143 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05863 -0.00489 -0.00010 -0.01383 -0.01392 2.04471 R2 2.83916 0.00792 0.00796 0.02075 0.02942 2.86857 R3 2.53548 -0.00035 -0.00508 0.00875 0.00392 2.53940 R4 2.08050 0.00300 0.00019 0.00686 0.00705 2.08755 R5 2.84886 0.00552 0.00297 0.02816 0.03092 2.87978 R6 2.79641 -0.00433 0.00158 -0.02643 -0.02548 2.77093 R7 2.05093 -0.00628 0.00119 -0.00626 -0.00507 2.04586 R8 3.11606 -0.05922 0.00771 -0.17978 -0.17259 2.94348 R9 2.06187 -0.00030 -0.00151 0.00457 0.00306 2.06493 R10 2.80289 0.00834 0.00272 0.03576 0.03805 2.84094 R11 3.55318 0.00249 0.00835 0.10684 0.11598 3.66916 R12 2.74726 0.01459 0.00368 0.07178 0.07468 2.82194 R13 2.50222 0.02106 0.00057 0.03451 0.03508 2.53730 R14 2.53303 0.00072 0.00005 0.00619 0.00624 2.53927 R15 2.04506 0.00060 0.00020 0.00156 0.00176 2.04682 R16 2.04072 0.00181 0.00004 0.00495 0.00499 2.04572 R17 2.03818 0.00067 -0.00011 0.00265 0.00254 2.04072 R18 2.03947 0.00046 0.00000 0.00252 0.00251 2.04198 R19 3.13853 0.01225 -0.01198 0.18027 0.16881 3.30734 R20 2.73433 0.00730 0.00242 0.01869 0.02111 2.75544 A1 2.07334 0.00160 0.00104 0.00890 0.00913 2.08247 A2 2.21266 -0.00260 0.00151 -0.02160 -0.02131 2.19136 A3 1.98593 0.00042 -0.00316 0.02277 0.01932 2.00525 A4 1.99958 0.00969 -0.00124 0.02594 0.02451 2.02408 A5 1.99622 -0.01371 -0.00391 -0.03463 -0.03810 1.95812 A6 1.64868 0.00820 0.01269 0.00806 0.02076 1.66943 A7 1.95157 0.00151 -0.00064 0.03135 0.03009 1.98167 A8 1.87996 -0.00491 -0.00122 -0.02910 -0.02972 1.85024 A9 1.96430 0.00031 -0.00325 -0.00816 -0.01202 1.95228 A10 2.16272 0.00282 -0.00024 0.01887 0.01884 2.18156 A11 2.02641 0.00955 0.00195 0.02745 0.02847 2.05487 A12 2.08773 -0.01238 -0.00197 -0.04190 -0.04394 2.04379 A13 1.95536 -0.00645 -0.00090 -0.02423 -0.02446 1.93089 A14 1.93334 0.00066 -0.00352 0.01290 0.00944 1.94279 A15 1.73590 0.01196 0.00741 0.02492 0.03082 1.76672 A16 1.98035 0.00132 0.00160 0.01481 0.01595 1.99630 A17 2.05618 -0.00403 -0.00098 -0.03564 -0.03645 2.01972 A18 1.78235 -0.00191 -0.00337 0.01167 0.00885 1.79120 A19 1.99723 -0.00473 -0.00087 0.00131 0.00017 1.99741 A20 2.08294 0.00610 0.00112 0.02377 0.02486 2.10780 A21 2.20290 -0.00136 -0.00025 -0.02470 -0.02497 2.17793 A22 1.98608 -0.00231 -0.00202 -0.01400 -0.01646 1.96962 A23 2.11850 0.00283 0.00231 0.02671 0.02924 2.14773 A24 2.17641 -0.00046 -0.00035 -0.01214 -0.01229 2.16412 A25 2.14978 0.00158 0.00017 0.00902 0.00918 2.15897 A26 2.15635 -0.00016 -0.00010 -0.00178 -0.00189 2.15446 A27 1.97696 -0.00142 -0.00008 -0.00715 -0.00723 1.96973 A28 2.16041 -0.00052 -0.00027 -0.00328 -0.00364 2.15677 A29 2.15021 0.00069 0.00004 0.00636 0.00631 2.15652 A30 1.97214 -0.00013 0.00023 -0.00241 -0.00226 1.96988 A31 2.04354 -0.00037 0.00262 0.01912 0.02016 2.06370 A32 1.68682 -0.00196 -0.00013 -0.04786 -0.04718 1.63963 A33 1.96552 -0.01041 0.00203 0.01221 0.01455 1.98007 A34 1.93674 0.00421 0.00472 0.05296 0.05825 1.99499 D1 0.14255 -0.00085 0.00288 -0.07414 -0.07190 0.07065 D2 2.42852 -0.00264 -0.00411 -0.03634 -0.04133 2.38720 D3 -1.80859 -0.00217 -0.00179 -0.05236 -0.05608 -1.86467 D4 3.13442 -0.00491 -0.00464 -0.00962 -0.01410 3.12032 D5 -0.86279 -0.00670 -0.01163 0.02818 0.01647 -0.84632 D6 1.18328 -0.00624 -0.00931 0.01216 0.00171 1.18500 D7 0.00993 0.00033 0.00072 0.02679 0.02586 0.03579 D8 3.03007 -0.00059 -0.00268 0.06619 0.06202 3.09209 D9 -2.96773 0.00432 0.00896 -0.04744 -0.03953 -3.00727 D10 0.05240 0.00340 0.00556 -0.00805 -0.00337 0.04904 D11 0.83658 -0.00255 0.00842 -0.05621 -0.04749 0.78909 D12 -2.32007 -0.00179 0.00768 -0.03046 -0.02224 -2.34231 D13 -3.13750 -0.00006 0.00144 -0.02089 -0.01931 3.12638 D14 -0.01096 0.00070 0.00069 0.00487 0.00594 -0.00502 D15 -1.01862 -0.00512 -0.00332 -0.04176 -0.04503 -1.06365 D16 2.10791 -0.00436 -0.00407 -0.01600 -0.01978 2.08813 D17 -1.42107 0.02081 0.00044 0.09069 0.09149 -1.32958 D18 2.81027 0.00831 -0.00255 0.06685 0.06478 2.87505 D19 0.65108 0.00968 0.00166 0.05321 0.05539 0.70647 D20 3.00982 0.00323 0.00174 0.02758 0.02965 3.03947 D21 0.77924 0.00605 0.00334 0.01657 0.02026 0.79950 D22 -1.08669 0.00262 0.00444 -0.01124 -0.00684 -1.09353 D23 -0.24769 0.00339 -0.00145 0.06941 0.06710 -0.18059 D24 -2.47827 0.00621 0.00015 0.05840 0.05770 -2.42057 D25 1.93898 0.00279 0.00125 0.03059 0.03061 1.96959 D26 -0.79002 -0.00766 -0.00560 -0.01579 -0.02113 -0.81116 D27 2.41952 -0.00852 -0.00468 -0.02412 -0.02838 2.39114 D28 -3.00690 -0.00053 -0.00269 -0.00558 -0.00868 -3.01558 D29 0.20264 -0.00139 -0.00177 -0.01391 -0.01592 0.18671 D30 1.04509 0.00507 0.00000 0.02153 0.02087 1.06596 D31 -2.02856 0.00421 0.00092 0.01320 0.01363 -2.01493 D32 0.76150 0.00136 -0.00571 0.04000 0.03335 0.79485 D33 2.78657 0.00164 0.00009 0.07918 0.07928 2.86585 D34 2.87666 -0.00014 -0.00220 0.00947 0.00608 2.88274 D35 -1.38146 0.00014 0.00360 0.04865 0.05201 -1.32944 D36 -1.22467 -0.00250 -0.00360 0.01542 0.01063 -1.21404 D37 0.80040 -0.00222 0.00220 0.05460 0.05656 0.85697 D38 0.03984 -0.00232 0.00096 0.00638 0.00735 0.04719 D39 3.11088 -0.00128 0.00010 0.01677 0.01654 3.12742 D40 -3.08548 -0.00322 0.00177 -0.02197 -0.01958 -3.10506 D41 -0.01445 -0.00218 0.00091 -0.01157 -0.01039 -0.02484 D42 0.00576 -0.00064 0.00010 -0.01605 -0.01583 -0.01006 D43 -3.12019 -0.00093 0.00057 -0.02341 -0.02271 3.14029 D44 3.13036 0.00020 -0.00075 0.01334 0.01246 -3.14036 D45 0.00441 -0.00009 -0.00027 0.00598 0.00558 0.00999 D46 3.12725 -0.00091 -0.00058 -0.01531 -0.01601 3.11125 D47 -0.04775 0.00089 -0.00026 0.01094 0.01056 -0.03719 D48 0.06129 -0.00181 0.00048 -0.02476 -0.02416 0.03713 D49 -3.11371 -0.00002 0.00079 0.00150 0.00241 -3.11130 D50 0.37724 -0.00311 0.00122 -0.04480 -0.04379 0.33345 D51 -1.67073 0.00813 -0.00232 -0.05240 -0.05457 -1.72530 Item Value Threshold Converged? Maximum Force 0.059224 0.000450 NO RMS Force 0.008105 0.000300 NO Maximum Displacement 0.249457 0.001800 NO RMS Displacement 0.056682 0.001200 NO Predicted change in Energy=-1.386683D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.302327 1.279096 0.132120 2 1 0 3.072413 0.618100 0.507359 3 6 0 1.176774 0.706337 -0.710110 4 1 0 1.176433 -0.391249 -0.835150 5 6 0 2.296641 2.617803 0.248771 6 1 0 3.082259 3.204364 0.707923 7 6 0 1.126551 3.398760 -0.419941 8 1 0 1.178769 4.460735 -0.167934 9 6 0 -0.181834 1.274737 -0.318432 10 6 0 -0.199490 2.755227 -0.124013 11 6 0 -1.244027 0.468713 -0.160746 12 1 0 -1.211011 -0.604199 -0.305458 13 6 0 -1.296855 3.456460 0.207124 14 1 0 -2.259822 3.005209 0.394898 15 1 0 -2.227512 0.825423 0.117501 16 1 0 -1.307627 4.531101 0.319657 17 8 0 1.653199 1.258182 -1.982340 18 16 0 1.401863 2.962346 -2.291759 19 8 0 0.246844 3.255788 -3.131956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082013 0.000000 3 C 1.517984 2.254654 0.000000 4 H 2.234570 2.532954 1.104686 0.000000 5 C 1.343792 2.160440 2.413972 3.388827 0.000000 6 H 2.155575 2.594048 3.447004 4.352205 1.082622 7 C 2.486001 3.518286 2.708480 3.813012 1.557620 8 H 3.387513 4.336790 3.793345 4.897646 2.195377 9 C 2.524693 3.420998 1.523912 2.210746 2.875480 10 C 2.916103 3.958698 2.536841 3.507021 2.527553 11 C 3.649537 4.370393 2.493701 2.655746 4.162046 12 H 4.010215 4.527959 2.753682 2.454753 4.795008 13 C 4.207214 5.218901 3.810950 4.691307 3.690298 14 H 4.884846 5.843258 4.279725 4.985659 4.575237 15 H 4.552524 5.318287 3.505465 3.738273 4.868041 16 H 4.862353 5.876356 4.675628 5.633265 4.081236 17 O 2.211955 2.936405 1.466315 2.064939 2.690807 18 S 3.085345 4.015132 2.764390 3.663213 2.715442 19 O 4.334342 5.309035 3.637280 4.409120 4.004748 6 7 8 9 10 6 H 0.000000 7 C 2.265979 0.000000 8 H 2.443127 1.092714 0.000000 9 C 3.928253 2.496728 3.467632 0.000000 10 C 3.415218 1.503360 2.193235 1.493306 0.000000 11 C 5.191833 3.777830 4.669714 1.342681 2.514072 12 H 5.827887 4.636916 5.602100 2.142376 3.513096 13 C 4.414860 2.503884 2.697767 2.505872 1.343722 14 H 5.354949 3.505191 3.776141 2.796677 2.139329 15 H 5.848216 4.261531 4.989961 2.139326 2.809866 16 H 4.602400 2.784677 2.534731 3.504066 2.139753 17 O 3.614880 2.701948 3.711266 2.477138 3.021089 18 S 3.446795 1.941638 2.608749 3.041405 2.703026 19 O 4.773562 2.854707 3.332537 3.467600 3.081801 11 12 13 14 15 11 C 0.000000 12 H 1.083131 0.000000 13 C 3.010773 4.093784 0.000000 14 H 2.788259 3.823393 1.079903 0.000000 15 H 1.082546 1.804436 2.792223 2.197603 0.000000 16 H 4.091189 5.174110 1.080571 1.800190 3.823494 17 O 3.512177 3.805798 4.281238 4.900520 4.433569 18 S 4.214280 4.846932 3.711017 4.541795 4.852148 19 O 4.338038 5.001394 3.684119 4.334151 4.752692 16 17 18 19 16 H 0.000000 17 O 4.977719 0.000000 18 S 4.076988 1.750167 0.000000 19 O 3.994551 2.699979 1.458119 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 -0.090514 -2.007700 -0.725593 2 1 0 -0.154970 -3.081410 -0.842824 3 6 0 0.368742 -1.431148 0.601414 4 1 0 0.682169 -2.165109 1.365217 5 6 0 -0.490974 -1.097528 -1.629471 6 1 0 -0.958585 -1.328705 -2.578137 7 6 0 -0.375004 0.407053 -1.243505 8 1 0 -0.632385 1.043566 -2.093581 9 6 0 1.354253 -0.283042 0.419952 10 6 0 0.960164 0.710602 -0.622798 11 6 0 2.477742 -0.219950 1.152472 12 1 0 2.746912 -0.951797 1.904217 13 6 0 1.679075 1.803857 -0.928654 14 1 0 2.625978 2.043991 -0.468326 15 1 0 3.207362 0.574239 1.058526 16 1 0 1.373728 2.532631 -1.665733 17 8 0 -0.954101 -0.954505 1.017320 18 16 0 -1.580641 0.501611 0.275525 19 8 0 -1.408505 1.706250 1.078846 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3094578 1.1106428 0.9420343 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 350.2996411513 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Exo_extra\init_exo_xtra.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996876 -0.007615 0.011912 -0.077704 Ang= -9.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.182727656624E-01 A.U. after 15 cycles NFock= 14 Conv=0.77D-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 -0.007774238 0.004239742 0.012676023 2 1 -0.001532007 0.000520988 0.000203295 3 6 0.013171340 0.017397230 -0.005391686 4 1 0.001526956 0.001179926 -0.002349326 5 6 -0.021668996 0.013977921 -0.015744638 6 1 -0.003331354 0.000029423 0.001176227 7 6 0.021869765 -0.031344492 0.002431610 8 1 -0.000900812 0.001984205 -0.005931905 9 6 -0.004009875 -0.002027415 0.001534109 10 6 -0.002643983 -0.001386257 -0.003073406 11 6 0.007805956 0.005779722 -0.001090438 12 1 0.000378421 0.001475566 -0.000247499 13 6 0.009178925 -0.004022401 -0.000376683 14 1 0.000188370 -0.000236621 -0.000643659 15 1 0.000736340 0.000191210 -0.000065739 16 1 0.000481073 -0.000726385 -0.000197583 17 8 -0.022594852 0.008969680 -0.013241182 18 16 0.005684784 -0.012840974 0.017657082 19 8 0.003434185 -0.003161067 0.012675397 ------------------------------------------------------------------- Cartesian Forces: Max 0.031344492 RMS 0.009259559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033038602 RMS 0.006127485 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 -- RFO/linear search Update second derivatives using D2CorX and points 19 20 DE= -1.17D-02 DEPred=-1.39D-02 R= 8.41D-01 TightC=F SS= 1.41D+00 RLast= 4.18D-01 DXNew= 4.3372D+00 1.2555D+00 Trust test= 8.41D-01 RLast= 4.18D-01 DXMaxT set to 2.58D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 0 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00213 0.01001 0.01347 0.01583 0.01655 Eigenvalues --- 0.02160 0.02273 0.02767 0.02826 0.02838 Eigenvalues --- 0.02840 0.02921 0.04318 0.04414 0.05403 Eigenvalues --- 0.06708 0.07117 0.08604 0.08900 0.12223 Eigenvalues --- 0.13401 0.15027 0.15601 0.15769 0.15961 Eigenvalues --- 0.15998 0.16010 0.16081 0.17074 0.19418 Eigenvalues --- 0.21222 0.21839 0.24851 0.25064 0.27927 Eigenvalues --- 0.32610 0.33771 0.34667 0.34898 0.35328 Eigenvalues --- 0.36016 0.36030 0.36088 0.36485 0.39589 Eigenvalues --- 0.39888 0.42180 0.45166 0.62228 0.71248 Eigenvalues --- 1.18242 RFO step: Lambda=-2.76254700D-02 EMin= 2.13475123D-03 Quartic linear search produced a step of -0.00627. Iteration 1 RMS(Cart)= 0.09501379 RMS(Int)= 0.00681421 Iteration 2 RMS(Cart)= 0.00779636 RMS(Int)= 0.00169691 Iteration 3 RMS(Cart)= 0.00003798 RMS(Int)= 0.00169669 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00169669 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04471 -0.00134 0.00009 -0.01824 -0.01815 2.02656 R2 2.86857 -0.00200 -0.00018 -0.08354 -0.08351 2.78507 R3 2.53940 -0.00548 -0.00002 -0.02214 -0.02085 2.51855 R4 2.08755 -0.00091 -0.00004 0.00707 0.00703 2.09458 R5 2.87978 -0.00809 -0.00019 0.00287 0.00155 2.88132 R6 2.77093 -0.00520 0.00016 -0.08363 -0.08467 2.68626 R7 2.04586 -0.00190 0.00003 -0.00833 -0.00830 2.03756 R8 2.94348 -0.03304 0.00108 -0.16301 -0.16116 2.78231 R9 2.06493 0.00052 -0.00002 0.01460 0.01458 2.07951 R10 2.84094 -0.00993 -0.00024 -0.01880 -0.01893 2.82201 R11 3.66916 -0.01962 -0.00073 -0.02894 -0.02860 3.64056 R12 2.82194 -0.01383 -0.00047 -0.01328 -0.01511 2.80683 R13 2.53730 -0.01169 -0.00022 0.00385 0.00363 2.54093 R14 2.53927 -0.01094 -0.00004 -0.00796 -0.00800 2.53127 R15 2.04682 -0.00142 -0.00001 -0.00217 -0.00218 2.04464 R16 2.04572 -0.00062 -0.00003 0.00191 0.00188 2.04759 R17 2.04072 -0.00018 -0.00002 0.00304 0.00302 2.04374 R18 2.04198 -0.00075 -0.00002 0.00096 0.00094 2.04292 R19 3.30734 -0.02157 -0.00106 -0.16426 -0.16528 3.14206 R20 2.75544 -0.01066 -0.00013 0.00287 0.00274 2.75818 A1 2.08247 0.00106 -0.00006 -0.01070 -0.00895 2.07352 A2 2.19136 0.00142 0.00013 0.01107 0.01245 2.20380 A3 2.00525 -0.00278 -0.00012 -0.00646 -0.01203 1.99322 A4 2.02408 0.00305 -0.00015 -0.00764 -0.00896 2.01512 A5 1.95812 -0.00631 0.00024 -0.08868 -0.08997 1.86815 A6 1.66943 0.01067 -0.00013 0.21721 0.21634 1.88578 A7 1.98167 -0.00006 -0.00019 0.00402 0.00019 1.98186 A8 1.85024 -0.00359 0.00019 -0.05696 -0.05856 1.79168 A9 1.95228 -0.00227 0.00008 -0.03707 -0.03470 1.91758 A10 2.18156 0.00035 -0.00012 0.05218 0.05410 2.23566 A11 2.05487 0.00162 -0.00018 -0.00919 -0.01341 2.04147 A12 2.04379 -0.00196 0.00028 -0.04305 -0.04083 2.00296 A13 1.93089 -0.00177 0.00015 -0.02723 -0.02646 1.90443 A14 1.94279 0.00170 -0.00006 -0.03675 -0.03861 1.90418 A15 1.76672 0.00692 -0.00019 0.11116 0.10891 1.87562 A16 1.99630 0.00007 -0.00010 -0.00002 -0.00200 1.99429 A17 2.01972 -0.00155 0.00023 -0.00905 -0.00954 2.01018 A18 1.79120 -0.00465 -0.00006 -0.02720 -0.02380 1.76739 A19 1.99741 -0.00119 0.00000 -0.02407 -0.02758 1.96983 A20 2.10780 0.00119 -0.00016 0.02057 0.02218 2.12998 A21 2.17793 0.00000 0.00016 0.00343 0.00530 2.18323 A22 1.96962 -0.00008 0.00010 -0.03335 -0.03543 1.93419 A23 2.14773 -0.00114 -0.00018 0.01152 0.01250 2.16023 A24 2.16412 0.00122 0.00008 0.02177 0.02292 2.18704 A25 2.15897 -0.00041 -0.00006 0.00113 0.00107 2.16004 A26 2.15446 -0.00024 0.00001 -0.00070 -0.00069 2.15377 A27 1.96973 0.00065 0.00005 -0.00045 -0.00040 1.96932 A28 2.15677 -0.00021 0.00002 -0.00099 -0.00100 2.15578 A29 2.15652 -0.00039 -0.00004 0.00191 0.00184 2.15836 A30 1.96988 0.00061 0.00001 -0.00083 -0.00085 1.96903 A31 2.06370 -0.00688 -0.00013 -0.01338 -0.01870 2.04501 A32 1.63963 0.00717 0.00030 0.02942 0.02687 1.66650 A33 1.98007 -0.01339 -0.00009 -0.15940 -0.15986 1.82021 A34 1.99499 -0.00233 -0.00037 -0.01566 -0.01694 1.97805 D1 0.07065 0.00147 0.00045 0.00867 0.00880 0.07945 D2 2.38720 -0.00212 0.00026 -0.08520 -0.08245 2.30474 D3 -1.86467 -0.00126 0.00035 -0.04505 -0.04947 -1.91415 D4 3.12032 -0.00181 0.00009 -0.05863 -0.05877 3.06155 D5 -0.84632 -0.00540 -0.00010 -0.15250 -0.15003 -0.99635 D6 1.18500 -0.00454 -0.00001 -0.11235 -0.11705 1.06794 D7 0.03579 -0.00024 -0.00016 -0.00308 -0.00411 0.03168 D8 3.09209 -0.00014 -0.00039 -0.00622 -0.00836 3.08373 D9 -3.00727 0.00332 0.00025 0.07047 0.07084 -2.93643 D10 0.04904 0.00342 0.00002 0.06733 0.06659 0.11563 D11 0.78909 0.00289 0.00030 0.09876 0.09570 0.88479 D12 -2.34231 0.00220 0.00014 0.10606 0.10296 -2.23935 D13 3.12638 0.00102 0.00012 0.00303 0.00306 3.12944 D14 -0.00502 0.00033 -0.00004 0.01032 0.01032 0.00530 D15 -1.06365 -0.00537 0.00028 -0.09554 -0.09503 -1.15868 D16 2.08813 -0.00606 0.00012 -0.08825 -0.08777 2.00036 D17 -1.32958 0.01116 -0.00057 0.13573 0.13615 -1.19344 D18 2.87505 0.00477 -0.00041 0.07621 0.07761 2.95266 D19 0.70647 0.00869 -0.00035 0.13297 0.13252 0.83898 D20 3.03947 0.00209 -0.00019 0.02506 0.02544 3.06491 D21 0.79950 0.00207 -0.00013 0.07572 0.07551 0.87501 D22 -1.09353 0.00343 0.00004 0.06573 0.06603 -1.02750 D23 -0.18059 0.00229 -0.00042 0.02678 0.02633 -0.15426 D24 -2.42057 0.00227 -0.00036 0.07744 0.07641 -2.34416 D25 1.96959 0.00363 -0.00019 0.06745 0.06692 2.03651 D26 -0.81116 -0.00460 0.00013 -0.10218 -0.10051 -0.91167 D27 2.39114 -0.00474 0.00018 -0.10186 -0.10099 2.29015 D28 -3.01558 -0.00367 0.00005 -0.03369 -0.03287 -3.04845 D29 0.18671 -0.00381 0.00010 -0.03338 -0.03335 0.15337 D30 1.06596 0.00160 -0.00013 -0.00261 -0.00312 1.06284 D31 -2.01493 0.00146 -0.00009 -0.00230 -0.00360 -2.01853 D32 0.79485 0.00158 -0.00021 -0.01672 -0.02059 0.77426 D33 2.86585 -0.00148 -0.00050 -0.06915 -0.07068 2.79517 D34 2.88274 0.00325 -0.00004 0.01971 0.01765 2.90039 D35 -1.32944 0.00019 -0.00033 -0.03272 -0.03245 -1.36189 D36 -1.21404 -0.00109 -0.00007 -0.00623 -0.00765 -1.22169 D37 0.85697 -0.00415 -0.00035 -0.05867 -0.05775 0.79922 D38 0.04719 -0.00258 -0.00005 0.00133 -0.00030 0.04689 D39 3.12742 -0.00254 -0.00010 0.00057 -0.00028 3.12713 D40 -3.10506 -0.00185 0.00012 -0.00620 -0.00772 -3.11278 D41 -0.02484 -0.00181 0.00007 -0.00695 -0.00770 -0.03254 D42 -0.01006 0.00010 0.00010 -0.00280 -0.00285 -0.01291 D43 3.14029 0.00031 0.00014 -0.00009 -0.00009 3.14020 D44 -3.14036 -0.00066 -0.00008 0.00543 0.00550 -3.13486 D45 0.00999 -0.00045 -0.00003 0.00815 0.00826 0.01825 D46 3.11125 -0.00042 0.00010 -0.00950 -0.00899 3.10226 D47 -0.03719 0.00005 -0.00007 0.00579 0.00613 -0.03105 D48 0.03713 -0.00052 0.00015 -0.00721 -0.00747 0.02966 D49 -3.11130 -0.00004 -0.00002 0.00808 0.00765 -3.10365 D50 0.33345 -0.00489 0.00027 -0.08175 -0.08183 0.25162 D51 -1.72530 0.00723 0.00034 0.08920 0.08938 -1.63592 Item Value Threshold Converged? Maximum Force 0.033039 0.000450 NO RMS Force 0.006127 0.000300 NO Maximum Displacement 0.416054 0.001800 NO RMS Displacement 0.095064 0.001200 NO Predicted change in Energy=-1.913100D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.209885 1.291618 0.194444 2 1 0 2.923774 0.621697 0.632198 3 6 0 1.232691 0.756557 -0.770371 4 1 0 1.260451 -0.341729 -0.917192 5 6 0 2.220727 2.621548 0.280556 6 1 0 2.946402 3.250517 0.770840 7 6 0 1.178828 3.347395 -0.464675 8 1 0 1.258561 4.421996 -0.241467 9 6 0 -0.137573 1.281401 -0.355985 10 6 0 -0.153429 2.751927 -0.147527 11 6 0 -1.192500 0.465202 -0.185982 12 1 0 -1.155166 -0.605343 -0.338338 13 6 0 -1.226571 3.472550 0.203624 14 1 0 -2.198592 3.040209 0.398316 15 1 0 -2.175043 0.813914 0.109090 16 1 0 -1.215959 4.547763 0.315486 17 8 0 1.570114 1.251713 -2.059421 18 16 0 1.366624 2.880524 -2.324292 19 8 0 0.072668 3.213476 -2.911790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072408 0.000000 3 C 1.473794 2.201171 0.000000 4 H 2.192027 2.468896 1.108404 0.000000 5 C 1.332759 2.148797 2.357723 3.337326 0.000000 6 H 2.170709 2.632570 3.395876 4.312322 1.078232 7 C 2.392433 3.417220 2.609366 3.717670 1.472337 8 H 3.300651 4.240105 3.703491 4.811412 2.107103 9 C 2.411149 3.283834 1.524730 2.214492 2.786173 10 C 2.799054 3.822961 2.508140 3.487427 2.415962 11 C 3.521919 4.199718 2.511563 2.683799 4.064186 12 H 3.899473 4.368675 2.782676 2.497953 4.710893 13 C 4.070108 5.053355 3.791207 4.689374 3.551618 14 H 4.746978 5.669438 4.284226 5.013287 4.440667 15 H 4.411698 5.129184 3.519856 3.767145 4.756021 16 H 4.727953 5.714166 4.642005 5.617761 3.939840 17 O 2.343247 3.078007 1.421507 1.984852 2.788412 18 S 3.095116 4.033342 2.635117 3.517687 2.753506 19 O 4.232012 5.235072 3.459447 4.246026 3.893021 6 7 8 9 10 6 H 0.000000 7 C 2.158749 0.000000 8 H 2.290400 1.100430 0.000000 9 C 3.828584 2.452154 3.438843 0.000000 10 C 3.271229 1.493344 2.188989 1.485312 0.000000 11 C 5.079764 3.742714 4.654782 1.344601 2.512023 12 H 5.737664 4.592127 5.577598 2.143737 3.508724 13 C 4.217195 2.499646 2.697301 2.510022 1.339491 14 H 5.162747 3.499440 3.777640 2.812503 2.136291 15 H 5.710003 4.242191 4.993073 2.141523 2.812235 16 H 4.383542 2.790079 2.539540 3.504698 2.137376 17 O 3.728239 2.662368 3.667794 2.412213 2.979360 18 S 3.494629 1.926502 2.593448 2.948565 2.658083 19 O 4.671347 2.688847 3.161880 3.210803 2.811636 11 12 13 14 15 11 C 0.000000 12 H 1.081976 0.000000 13 C 3.032672 4.114369 0.000000 14 H 2.825648 3.862828 1.081503 0.000000 15 H 1.083539 1.804059 2.824337 2.245126 0.000000 16 H 4.113311 5.194774 1.081068 1.801429 3.860578 17 O 3.429346 3.719938 4.227876 4.841728 4.349748 18 S 4.117677 4.738640 3.669538 4.488748 4.768189 19 O 4.072308 4.765880 3.385402 4.018140 4.464954 16 17 18 19 16 H 0.000000 17 O 4.926087 0.000000 18 S 4.051894 1.662706 0.000000 19 O 3.722390 2.611014 1.459566 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 -0.012662 -1.947655 -0.791761 2 1 0 -0.004085 -3.009039 -0.944895 3 6 0 0.226315 -1.423999 0.564978 4 1 0 0.479616 -2.183827 1.331177 5 6 0 -0.408789 -1.027435 -1.670695 6 1 0 -0.808101 -1.181182 -2.660390 7 6 0 -0.405252 0.373551 -1.217921 8 1 0 -0.676316 1.025692 -2.061830 9 6 0 1.265628 -0.315469 0.439327 10 6 0 0.919300 0.684899 -0.602534 11 6 0 2.377586 -0.291231 1.194917 12 1 0 2.611460 -1.035483 1.944626 13 6 0 1.646991 1.766846 -0.909280 14 1 0 2.589226 2.006733 -0.435682 15 1 0 3.130718 0.484464 1.123188 16 1 0 1.352453 2.496760 -1.650348 17 8 0 -0.996593 -0.886835 1.051429 18 16 0 -1.568234 0.489176 0.313587 19 8 0 -1.158149 1.718339 0.985392 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3362002 1.1700948 1.0055153 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 354.9962587014 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Exo_extra\init_exo_xtra.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999919 -0.004625 0.005211 0.010645 Ang= -1.46 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) = -0.244441113279E-01 A.U. after 16 cycles NFock= 15 Conv=0.50D-08 -V/T= 0.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.026182427 -0.003427225 0.006267204 2 1 0.002418797 -0.002736024 0.006016539 3 6 -0.025072980 -0.022969190 0.004196707 4 1 -0.000075078 -0.003463516 0.000615390 5 6 0.014402298 0.011723064 0.000720829 6 1 0.003839554 -0.003203822 0.008072327 7 6 -0.002224936 0.008606878 -0.006286591 8 1 -0.004433289 0.004565740 -0.009118507 9 6 -0.021328050 -0.010275272 0.003756506 10 6 -0.015012010 -0.000582861 -0.003415021 11 6 0.009921677 0.007501035 -0.001681553 12 1 0.000573750 0.001339393 -0.000441252 13 6 0.003859858 -0.002451964 0.000652435 14 1 0.000884920 -0.000059807 -0.000310182 15 1 0.001548523 0.000218570 -0.000125527 16 1 0.000524652 -0.000999243 -0.000259894 17 8 0.003623292 -0.000790527 -0.016366891 18 16 -0.003547081 0.017548369 0.009269066 19 8 0.003913676 -0.000543600 -0.001561584 ------------------------------------------------------------------- Cartesian Forces: Max 0.026182427 RMS 0.008739893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027977825 RMS 0.005716875 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 -- RFO/linear search Update second derivatives using D2CorX and points 20 21 DE= -6.17D-03 DEPred=-1.91D-02 R= 3.23D-01 Trust test= 3.23D-01 RLast= 6.22D-01 DXMaxT set to 2.58D+00 ITU= 0 1 1 1 1 1 1 1 1 1 0 0 0 1 1 1 1 0 0 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.01054 0.01364 0.01587 0.01719 Eigenvalues --- 0.02284 0.02593 0.02778 0.02835 0.02839 Eigenvalues --- 0.02843 0.04000 0.04804 0.05164 0.05951 Eigenvalues --- 0.06906 0.07946 0.08182 0.09591 0.11680 Eigenvalues --- 0.12863 0.14745 0.15507 0.15768 0.15990 Eigenvalues --- 0.15999 0.16019 0.16087 0.18509 0.19034 Eigenvalues --- 0.21111 0.21532 0.23450 0.24998 0.28085 Eigenvalues --- 0.32713 0.33870 0.34601 0.34927 0.35486 Eigenvalues --- 0.36016 0.36036 0.36075 0.36387 0.39252 Eigenvalues --- 0.40827 0.42832 0.49141 0.61693 0.68820 Eigenvalues --- 1.17642 RFO step: Lambda=-7.99583946D-03 EMin= 2.26672952D-03 Quartic linear search produced a step of -0.35396. Iteration 1 RMS(Cart)= 0.05819944 RMS(Int)= 0.00245581 Iteration 2 RMS(Cart)= 0.00260700 RMS(Int)= 0.00098267 Iteration 3 RMS(Cart)= 0.00000430 RMS(Int)= 0.00098267 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00098267 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02656 0.00578 0.00642 -0.00107 0.00535 2.03191 R2 2.78507 0.02798 0.02956 0.04579 0.07544 2.86051 R3 2.51855 0.01533 0.00738 0.05178 0.05893 2.57748 R4 2.09458 0.00335 -0.00249 -0.00804 -0.01052 2.08406 R5 2.88132 0.00810 -0.00055 -0.00535 -0.00667 2.87465 R6 2.68626 0.01944 0.02997 0.01843 0.04949 2.73575 R7 2.03756 0.00439 0.00294 0.00783 0.01076 2.04832 R8 2.78231 0.02305 0.05704 -0.01231 0.04452 2.82683 R9 2.07951 0.00229 -0.00516 -0.00106 -0.00622 2.07329 R10 2.82201 0.01408 0.00670 0.01769 0.02493 2.84694 R11 3.64056 -0.00730 0.01012 -0.07024 -0.06083 3.57973 R12 2.80683 0.00551 0.00535 -0.00511 -0.00008 2.80676 R13 2.54093 -0.01523 -0.00128 -0.02631 -0.02759 2.51333 R14 2.53127 -0.00609 0.00283 0.00125 0.00408 2.53535 R15 2.04464 -0.00124 0.00077 -0.00488 -0.00411 2.04053 R16 2.04759 -0.00137 -0.00066 -0.00289 -0.00355 2.04404 R17 2.04374 -0.00083 -0.00107 0.00138 0.00031 2.04405 R18 2.04292 -0.00102 -0.00033 -0.00035 -0.00069 2.04224 R19 3.14206 0.01251 0.05850 -0.01861 0.04055 3.18261 R20 2.75818 -0.00297 -0.00097 -0.00163 -0.00260 2.75558 A1 2.07352 0.00382 0.00317 0.01306 0.01546 2.08898 A2 2.20380 -0.00028 -0.00441 -0.00091 -0.00574 2.19806 A3 1.99322 -0.00290 0.00426 -0.01011 -0.00465 1.98856 A4 2.01512 -0.00101 0.00317 0.00028 0.00336 2.01848 A5 1.86815 0.00525 0.03185 0.01255 0.04505 1.91319 A6 1.88578 -0.00628 -0.07658 0.03278 -0.04385 1.84193 A7 1.98186 -0.00065 -0.00007 -0.00150 -0.00077 1.98109 A8 1.79168 0.00441 0.02073 -0.01119 0.01066 1.80234 A9 1.91758 -0.00255 0.01228 -0.03462 -0.02324 1.89434 A10 2.23566 -0.00588 -0.01915 -0.00788 -0.02917 2.20649 A11 2.04147 -0.00189 0.00475 -0.01498 -0.01095 2.03052 A12 2.00296 0.00796 0.01445 0.03085 0.04295 2.04591 A13 1.90443 0.00245 0.00937 0.05370 0.06166 1.96609 A14 1.90418 0.00170 0.01366 0.01834 0.03250 1.93668 A15 1.87562 0.00096 -0.03855 0.01065 -0.02832 1.84731 A16 1.99429 0.00131 0.00071 -0.00478 -0.00667 1.98763 A17 2.01018 -0.00489 0.00338 -0.08095 -0.07591 1.93427 A18 1.76739 -0.00157 0.00843 0.00270 0.01032 1.77771 A19 1.96983 -0.00012 0.00976 -0.00272 0.00649 1.97632 A20 2.12998 -0.00034 -0.00785 -0.00486 -0.01255 2.11743 A21 2.18323 0.00047 -0.00187 0.00791 0.00619 2.18942 A22 1.93419 0.00438 0.01254 0.00220 0.01548 1.94967 A23 2.16023 -0.00220 -0.00442 -0.00920 -0.01419 2.14604 A24 2.18704 -0.00218 -0.00811 0.00854 -0.00009 2.18695 A25 2.16004 -0.00053 -0.00038 -0.00278 -0.00317 2.15687 A26 2.15377 -0.00048 0.00024 -0.00326 -0.00303 2.15074 A27 1.96932 0.00101 0.00014 0.00595 0.00608 1.97540 A28 2.15578 -0.00022 0.00035 0.00036 0.00071 2.15649 A29 2.15836 -0.00046 -0.00065 -0.00084 -0.00149 2.15687 A30 1.96903 0.00068 0.00030 0.00040 0.00071 1.96974 A31 2.04501 -0.00232 0.00662 -0.00815 -0.00116 2.04385 A32 1.66650 0.00490 -0.00951 0.03191 0.02067 1.68717 A33 1.82021 0.00292 0.05658 -0.03670 0.02003 1.84025 A34 1.97805 -0.00405 0.00600 -0.00249 0.00339 1.98144 D1 0.07945 -0.00277 -0.00312 0.00864 0.00573 0.08518 D2 2.30474 -0.00001 0.02919 0.01732 0.04693 2.35167 D3 -1.91415 -0.00348 0.01751 0.00051 0.01952 -1.89463 D4 3.06155 0.00117 0.02080 0.02120 0.04099 3.10253 D5 -0.99635 0.00393 0.05311 0.02987 0.08219 -0.91416 D6 1.06794 0.00046 0.04143 0.01306 0.05478 1.12272 D7 0.03168 -0.00154 0.00145 -0.15868 -0.15463 -0.12295 D8 3.08373 0.00150 0.00296 -0.04202 -0.03961 3.04412 D9 -2.93643 -0.00624 -0.02507 -0.17373 -0.19475 -3.13118 D10 0.11563 -0.00319 -0.02357 -0.05707 -0.07974 0.03589 D11 0.88479 -0.00130 -0.03387 0.02707 -0.00671 0.87809 D12 -2.23935 -0.00209 -0.03644 0.00692 -0.02924 -2.26860 D13 3.12944 0.00110 -0.00108 0.03639 0.03520 -3.11854 D14 0.00530 0.00031 -0.00365 0.01624 0.01266 0.01796 D15 -1.15868 0.00456 0.03364 -0.00061 0.03317 -1.12551 D16 2.00036 0.00377 0.03107 -0.02076 0.01063 2.01100 D17 -1.19344 -0.00197 -0.04819 0.10735 0.05775 -1.13568 D18 2.95266 -0.00016 -0.02747 0.09743 0.06880 3.02147 D19 0.83898 -0.00064 -0.04691 0.12205 0.07498 0.91396 D20 3.06491 0.00063 -0.00900 0.07347 0.06639 3.13130 D21 0.87501 -0.00380 -0.02673 0.03103 0.00438 0.87939 D22 -1.02750 -0.00322 -0.02337 0.01458 -0.00808 -1.03558 D23 -0.15426 0.00263 -0.00932 0.17289 0.16702 0.01276 D24 -2.34416 -0.00181 -0.02705 0.13045 0.10501 -2.23915 D25 2.03651 -0.00123 -0.02369 0.11400 0.09255 2.12906 D26 -0.91167 0.00068 0.03558 0.00983 0.04565 -0.86602 D27 2.29015 0.00065 0.03575 -0.01735 0.01857 2.30872 D28 -3.04845 -0.00470 0.01163 -0.07045 -0.05792 -3.10637 D29 0.15337 -0.00472 0.01180 -0.09764 -0.08499 0.06838 D30 1.06284 0.00165 0.00111 0.02969 0.03082 1.09366 D31 -2.01853 0.00162 0.00127 0.00250 0.00375 -2.01478 D32 0.77426 0.00427 0.00729 0.09084 0.09935 0.87362 D33 2.79517 0.00227 0.02502 0.09028 0.11517 2.91034 D34 2.90039 0.00490 -0.00625 0.11440 0.10996 3.01035 D35 -1.36189 0.00290 0.01148 0.11384 0.12577 -1.23612 D36 -1.22169 0.00272 0.00271 0.06548 0.06937 -1.15232 D37 0.79922 0.00072 0.02044 0.06492 0.08519 0.88441 D38 0.04689 0.00003 0.00011 -0.04730 -0.04702 -0.00013 D39 3.12713 0.00006 0.00010 -0.02035 -0.01975 3.10738 D40 -3.11278 0.00083 0.00273 -0.02657 -0.02361 -3.13639 D41 -0.03254 0.00087 0.00273 0.00037 0.00366 -0.02888 D42 -0.01291 0.00005 0.00101 -0.01158 -0.01063 -0.02355 D43 3.14020 0.00024 0.00003 -0.00041 -0.00044 3.13976 D44 -3.13486 -0.00082 -0.00195 -0.03414 -0.03602 3.11231 D45 0.01825 -0.00064 -0.00292 -0.02297 -0.02583 -0.00757 D46 3.10226 0.00006 0.00318 0.00159 0.00473 3.10699 D47 -0.03105 0.00015 -0.00217 0.01480 0.01259 -0.01847 D48 0.02966 -0.00020 0.00265 -0.02921 -0.02653 0.00313 D49 -3.10365 -0.00011 -0.00271 -0.01600 -0.01867 -3.12232 D50 0.25162 0.00086 0.02897 -0.12304 -0.09485 0.15677 D51 -1.63592 -0.00379 -0.03164 -0.09697 -0.12844 -1.76437 Item Value Threshold Converged? Maximum Force 0.027978 0.000450 NO RMS Force 0.005717 0.000300 NO Maximum Displacement 0.235034 0.001800 NO RMS Displacement 0.058259 0.001200 NO Predicted change in Energy=-8.261748D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.273931 1.272639 0.158246 2 1 0 3.029522 0.613750 0.546948 3 6 0 1.198223 0.724052 -0.754575 4 1 0 1.210160 -0.368598 -0.903635 5 6 0 2.256758 2.631050 0.279771 6 1 0 2.937275 3.232953 0.870962 7 6 0 1.169362 3.349424 -0.454536 8 1 0 1.206234 4.435951 -0.306850 9 6 0 -0.158375 1.263329 -0.326940 10 6 0 -0.175641 2.738876 -0.158132 11 6 0 -1.197058 0.453600 -0.141538 12 1 0 -1.157468 -0.614034 -0.298277 13 6 0 -1.250949 3.468585 0.175427 14 1 0 -2.228264 3.043380 0.359974 15 1 0 -2.174094 0.803216 0.163675 16 1 0 -1.235876 4.544669 0.274122 17 8 0 1.505387 1.242304 -2.070967 18 16 0 1.401954 2.909937 -2.282422 19 8 0 0.174812 3.337851 -2.943737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075240 0.000000 3 C 1.513717 2.249397 0.000000 4 H 2.225502 2.525723 1.102835 0.000000 5 C 1.363944 2.176705 2.413920 3.390237 0.000000 6 H 2.188794 2.640779 3.458505 4.370731 1.083927 7 C 2.430764 3.456454 2.642618 3.745269 1.495894 8 H 3.370881 4.320020 3.738812 4.841473 2.169192 9 C 2.480243 3.368727 1.521200 2.206502 2.841060 10 C 2.872342 3.909778 2.510530 3.483189 2.473853 11 C 3.578891 4.285281 2.487233 2.655465 4.104587 12 H 3.942391 4.444406 2.747355 2.456086 4.745698 13 C 4.152982 5.158541 3.794181 4.684592 3.607819 14 H 4.842105 5.795030 4.285127 5.006102 4.504650 15 H 4.472730 5.221151 3.495993 3.737040 4.794466 16 H 4.799829 5.806908 4.645446 5.613411 3.982519 17 O 2.358171 3.093792 1.447695 2.011175 2.831810 18 S 3.065608 3.990838 2.674680 3.561829 2.715382 19 O 4.277113 5.268299 3.559739 4.355654 3.901932 6 7 8 9 10 6 H 0.000000 7 C 2.212697 0.000000 8 H 2.414736 1.097139 0.000000 9 C 3.859720 2.476077 3.453707 0.000000 10 C 3.315629 1.506538 2.193573 1.485272 0.000000 11 C 5.083569 3.752826 4.654274 1.329999 2.503209 12 H 5.738758 4.598646 5.575797 2.126852 3.496517 13 C 4.252119 2.503789 2.684425 2.511821 1.341650 14 H 5.194213 3.507271 3.765592 2.815115 2.138789 15 H 5.703505 4.247829 4.984453 2.124978 2.800741 16 H 4.414976 2.782935 2.512618 3.505635 2.138184 17 O 3.829874 2.676885 3.660736 2.410431 2.953730 18 S 3.522127 1.894310 2.503979 2.994971 2.651542 19 O 4.711065 2.680556 3.036911 3.355932 2.870746 11 12 13 14 15 11 C 0.000000 12 H 1.079803 0.000000 13 C 3.032080 4.111072 0.000000 14 H 2.832290 3.867373 1.081666 0.000000 15 H 1.081659 1.804307 2.820731 2.249401 0.000000 16 H 4.112314 5.190953 1.080705 1.801686 3.858875 17 O 3.412910 3.698542 4.195235 4.805570 4.327239 18 S 4.167953 4.786005 3.659371 4.492054 4.817653 19 O 4.248911 4.938707 3.432065 4.095851 4.647337 16 17 18 19 16 H 0.000000 17 O 4.890765 0.000000 18 S 4.020747 1.684166 0.000000 19 O 3.714978 2.631249 1.458192 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 0.048019 -1.972600 -0.811457 2 1 0 0.065509 -3.035058 -0.975826 3 6 0 0.404023 -1.418852 0.551614 4 1 0 0.748854 -2.159369 1.292540 5 6 0 -0.419447 -1.035005 -1.684804 6 1 0 -0.740225 -1.209375 -2.705390 7 6 0 -0.461118 0.374584 -1.185783 8 1 0 -0.836453 1.078495 -1.939008 9 6 0 1.346946 -0.235869 0.391938 10 6 0 0.861507 0.772758 -0.584305 11 6 0 2.479195 -0.155774 1.085116 12 1 0 2.790734 -0.895328 1.807598 13 6 0 1.481888 1.924350 -0.882616 14 1 0 2.415928 2.234086 -0.433578 15 1 0 3.172404 0.669618 0.994704 16 1 0 1.094228 2.647320 -1.586148 17 8 0 -0.841849 -0.941776 1.113772 18 16 0 -1.589346 0.351399 0.335722 19 8 0 -1.374091 1.632486 0.998146 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3321846 1.1520328 0.9797500 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 353.2666961949 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Exo_extra\init_exo_xtra.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999092 -0.007255 -0.015010 -0.039200 Ang= -4.88 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) = -0.306183950976E-01 A.U. after 15 cycles NFock= 14 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 0.000154868 0.027605063 -0.003655150 2 1 -0.001440371 -0.000685842 0.003363503 3 6 0.003239512 0.001874493 0.001303272 4 1 0.001798554 -0.002970709 0.000261066 5 6 -0.003852040 -0.021596671 -0.002388157 6 1 0.001170531 -0.003366675 -0.001049016 7 6 0.003286490 -0.005096470 0.000738082 8 1 -0.001344641 0.003345432 -0.001048950 9 6 0.000063780 0.003971073 0.001460085 10 6 -0.005862918 0.002969560 0.002467099 11 6 -0.004764471 -0.001974319 0.000504796 12 1 -0.000218998 -0.000924734 0.000461553 13 6 0.006223209 -0.004450047 -0.001131031 14 1 0.001060785 -0.000101900 -0.000299001 15 1 -0.000629431 -0.000193266 0.000133676 16 1 0.000425129 -0.000747835 -0.000240824 17 8 -0.001393151 -0.001986635 -0.002432659 18 16 0.000293592 0.005737222 0.001899221 19 8 0.001789570 -0.001407743 -0.000347564 ------------------------------------------------------------------- Cartesian Forces: Max 0.027605063 RMS 0.005265673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023385681 RMS 0.002953822 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 -- RFO/linear search Update second derivatives using D2CorX and points 21 22 DE= -6.17D-03 DEPred=-8.26D-03 R= 7.47D-01 TightC=F SS= 1.41D+00 RLast= 5.51D-01 DXNew= 4.3372D+00 1.6532D+00 Trust test= 7.47D-01 RLast= 5.51D-01 DXMaxT set to 2.58D+00 ITU= 1 0 1 1 1 1 1 1 1 1 1 0 0 0 1 1 1 1 0 0 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00319 0.01030 0.01346 0.01511 0.01708 Eigenvalues --- 0.02249 0.02536 0.02786 0.02835 0.02839 Eigenvalues --- 0.02844 0.03823 0.04716 0.05405 0.05719 Eigenvalues --- 0.06646 0.07798 0.08382 0.09092 0.12095 Eigenvalues --- 0.12860 0.14646 0.15554 0.15769 0.15988 Eigenvalues --- 0.16002 0.16019 0.16067 0.18164 0.18853 Eigenvalues --- 0.21181 0.21892 0.24312 0.25064 0.28798 Eigenvalues --- 0.32731 0.33429 0.34550 0.35006 0.35247 Eigenvalues --- 0.36008 0.36022 0.36083 0.36407 0.37551 Eigenvalues --- 0.39371 0.43122 0.55977 0.63786 0.68631 Eigenvalues --- 1.17566 RFO step: Lambda=-4.14111028D-03 EMin= 3.18644009D-03 Quartic linear search produced a step of -0.09613. Iteration 1 RMS(Cart)= 0.03446779 RMS(Int)= 0.00145166 Iteration 2 RMS(Cart)= 0.00119305 RMS(Int)= 0.00064768 Iteration 3 RMS(Cart)= 0.00000183 RMS(Int)= 0.00064767 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064767 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03191 0.00062 -0.00051 0.01067 0.01016 2.04207 R2 2.86051 -0.00118 -0.00725 0.02494 0.01823 2.87874 R3 2.57748 -0.02339 -0.00567 -0.06297 -0.06812 2.50937 R4 2.08406 0.00293 0.00101 0.01163 0.01264 2.09669 R5 2.87465 0.00325 0.00064 0.01544 0.01630 2.89096 R6 2.73575 0.00156 -0.00476 0.03390 0.02908 2.76483 R7 2.04832 -0.00171 -0.00103 -0.00060 -0.00163 2.04669 R8 2.82683 -0.00166 -0.00428 0.01265 0.00828 2.83511 R9 2.07329 0.00313 0.00060 0.01677 0.01737 2.09066 R10 2.84694 -0.00004 -0.00240 0.01782 0.01509 2.86203 R11 3.57973 -0.00153 0.00585 -0.01114 -0.00547 3.57425 R12 2.80676 -0.00293 0.00001 -0.00399 -0.00413 2.80262 R13 2.51333 0.00642 0.00265 -0.00219 0.00046 2.51379 R14 2.53535 -0.00948 -0.00039 -0.02837 -0.02876 2.50659 R15 2.04053 0.00084 0.00039 0.00023 0.00062 2.04116 R16 2.04404 0.00054 0.00034 -0.00061 -0.00027 2.04377 R17 2.04405 -0.00097 -0.00003 -0.00523 -0.00526 2.03880 R18 2.04224 -0.00076 0.00007 -0.00476 -0.00469 2.03755 R19 3.18261 0.00133 -0.00390 0.05129 0.04706 3.22967 R20 2.75558 -0.00176 0.00025 -0.00406 -0.00381 2.75177 A1 2.08898 -0.00143 -0.00149 -0.00812 -0.01312 2.07586 A2 2.19806 -0.00208 0.00055 -0.00618 -0.00914 2.18892 A3 1.98856 0.00367 0.00045 0.03031 0.02984 2.01840 A4 2.01848 0.00107 -0.00032 -0.00434 -0.00483 2.01365 A5 1.91319 -0.00192 -0.00433 -0.00538 -0.00937 1.90383 A6 1.84193 -0.00181 0.00422 -0.05125 -0.04633 1.79559 A7 1.98109 0.00002 0.00007 0.01107 0.01065 1.99175 A8 1.80234 -0.00032 -0.00102 0.01636 0.01439 1.81673 A9 1.89434 0.00321 0.00223 0.03304 0.03487 1.92921 A10 2.20649 -0.00440 0.00280 -0.03130 -0.02950 2.17699 A11 2.03052 0.00255 0.00105 0.00349 0.00508 2.03560 A12 2.04591 0.00185 -0.00413 0.02909 0.02379 2.06970 A13 1.96609 0.00258 -0.00593 0.03477 0.02900 1.99509 A14 1.93668 -0.00212 -0.00312 -0.01291 -0.01576 1.92092 A15 1.84731 -0.00074 0.00272 -0.02292 -0.02018 1.82713 A16 1.98763 -0.00101 0.00064 -0.00908 -0.00809 1.97954 A17 1.93427 -0.00191 0.00730 -0.01229 -0.00507 1.92920 A18 1.77771 0.00319 -0.00099 0.01873 0.01757 1.79528 A19 1.97632 -0.00327 -0.00062 -0.00988 -0.01022 1.96611 A20 2.11743 0.00293 0.00121 0.00855 0.00961 2.12705 A21 2.18942 0.00035 -0.00060 0.00135 0.00061 2.19003 A22 1.94967 0.00066 -0.00149 0.02155 0.01974 1.96941 A23 2.14604 -0.00013 0.00136 -0.01126 -0.00979 2.13625 A24 2.18695 -0.00050 0.00001 -0.00966 -0.00955 2.17740 A25 2.15687 0.00028 0.00030 -0.00082 -0.00053 2.15634 A26 2.15074 0.00027 0.00029 0.00134 0.00162 2.15236 A27 1.97540 -0.00054 -0.00058 -0.00036 -0.00096 1.97445 A28 2.15649 -0.00041 -0.00007 -0.00289 -0.00295 2.15353 A29 2.15687 -0.00027 0.00014 -0.00426 -0.00411 2.15275 A30 1.96974 0.00068 -0.00007 0.00712 0.00705 1.97679 A31 2.04385 -0.00155 0.00011 -0.01752 -0.01708 2.02677 A32 1.68717 -0.00167 -0.00199 0.00823 0.00614 1.69332 A33 1.84025 0.00206 -0.00193 0.03260 0.03086 1.87111 A34 1.98144 0.00006 -0.00033 -0.04970 -0.04959 1.93185 D1 0.08518 -0.00144 -0.00055 -0.11462 -0.11510 -0.02992 D2 2.35167 -0.00226 -0.00451 -0.10778 -0.11290 2.23877 D3 -1.89463 -0.00042 -0.00188 -0.09939 -0.10115 -1.99577 D4 3.10253 -0.00023 -0.00394 0.01556 0.01218 3.11472 D5 -0.91416 -0.00105 -0.00790 0.02240 0.01439 -0.89977 D6 1.12272 0.00078 -0.00527 0.03079 0.02614 1.14886 D7 -0.12295 0.00132 0.01486 0.18319 0.19692 0.07397 D8 3.04412 0.00108 0.00381 0.12087 0.12541 -3.11366 D9 -3.13118 -0.00007 0.01872 0.04337 0.06029 -3.07089 D10 0.03589 -0.00031 0.00767 -0.01895 -0.01122 0.02467 D11 0.87809 -0.00172 0.00064 -0.02775 -0.02644 0.85164 D12 -2.26860 -0.00095 0.00281 -0.02412 -0.02077 -2.28937 D13 -3.11854 -0.00193 -0.00338 -0.02910 -0.03241 3.13223 D14 0.01796 -0.00116 -0.00122 -0.02547 -0.02674 -0.00878 D15 -1.12551 -0.00030 -0.00319 0.01794 0.01498 -1.11052 D16 2.01100 0.00047 -0.00102 0.02157 0.02066 2.03166 D17 -1.13568 0.00270 -0.00555 -0.00351 -0.00872 -1.14440 D18 3.02147 0.00246 -0.00661 0.01671 0.01062 3.03209 D19 0.91396 0.00109 -0.00721 -0.02042 -0.02778 0.88618 D20 3.13130 -0.00008 -0.00638 0.00083 -0.00561 3.12570 D21 0.87939 0.00096 -0.00042 -0.00474 -0.00509 0.87430 D22 -1.03558 -0.00141 0.00078 -0.00909 -0.00857 -1.04415 D23 0.01276 -0.00020 -0.01606 -0.05468 -0.07174 -0.05898 D24 -2.23915 0.00084 -0.01009 -0.06025 -0.07122 -2.31037 D25 2.12906 -0.00154 -0.00890 -0.06461 -0.07471 2.05435 D26 -0.86602 0.00116 -0.00439 0.01193 0.00739 -0.85862 D27 2.30872 0.00040 -0.00179 -0.00774 -0.00951 2.29921 D28 -3.10637 0.00030 0.00557 -0.01719 -0.01207 -3.11844 D29 0.06838 -0.00046 0.00817 -0.03686 -0.02898 0.03940 D30 1.09366 0.00109 -0.00296 -0.00973 -0.01296 1.08070 D31 -2.01478 0.00033 -0.00036 -0.02940 -0.02987 -2.04465 D32 0.87362 -0.00156 -0.00955 0.00188 -0.00805 0.86557 D33 2.91034 -0.00155 -0.01107 -0.03957 -0.05071 2.85963 D34 3.01035 0.00000 -0.01057 0.02260 0.01154 3.02189 D35 -1.23612 0.00001 -0.01209 -0.01885 -0.03112 -1.26724 D36 -1.15232 -0.00027 -0.00667 0.01683 0.00970 -1.14262 D37 0.88441 -0.00026 -0.00819 -0.02463 -0.03296 0.85144 D38 -0.00013 -0.00006 0.00452 -0.00034 0.00437 0.00424 D39 3.10738 0.00073 0.00190 0.01987 0.02176 3.12914 D40 -3.13639 -0.00088 0.00227 -0.00417 -0.00157 -3.13796 D41 -0.02888 -0.00009 -0.00035 0.01604 0.01582 -0.01306 D42 -0.02355 0.00000 0.00102 0.00953 0.01061 -0.01294 D43 3.13976 -0.00042 0.00004 -0.00043 -0.00034 3.13942 D44 3.11231 0.00086 0.00346 0.01360 0.01701 3.12932 D45 -0.00757 0.00044 0.00248 0.00363 0.00606 -0.00151 D46 3.10699 0.00041 -0.00045 0.01083 0.01014 3.11713 D47 -0.01847 0.00050 -0.00121 0.01273 0.01129 -0.00718 D48 0.00313 -0.00048 0.00255 -0.01215 -0.00938 -0.00624 D49 -3.12232 -0.00039 0.00179 -0.01025 -0.00823 -3.13055 D50 0.15677 -0.00023 0.00912 0.01353 0.02253 0.17930 D51 -1.76437 -0.00172 0.01235 -0.01329 -0.00086 -1.76523 Item Value Threshold Converged? Maximum Force 0.023386 0.000450 NO RMS Force 0.002954 0.000300 NO Maximum Displacement 0.122863 0.001800 NO RMS Displacement 0.034754 0.001200 NO Predicted change in Energy=-2.392698D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.266007 1.309343 0.134798 2 1 0 2.967684 0.640244 0.611965 3 6 0 1.189361 0.724944 -0.770715 4 1 0 1.223677 -0.376417 -0.900588 5 6 0 2.249532 2.630371 0.268696 6 1 0 2.981785 3.203499 0.823993 7 6 0 1.161829 3.366317 -0.456639 8 1 0 1.174621 4.462255 -0.305898 9 6 0 -0.175666 1.260783 -0.334882 10 6 0 -0.181504 2.733382 -0.158930 11 6 0 -1.218001 0.456388 -0.145077 12 1 0 -1.181571 -0.612923 -0.293178 13 6 0 -1.239798 3.447830 0.200219 14 1 0 -2.209286 3.016263 0.394734 15 1 0 -2.192257 0.809402 0.164571 16 1 0 -1.220820 4.520079 0.311966 17 8 0 1.550327 1.250330 -2.087639 18 16 0 1.431151 2.944284 -2.280590 19 8 0 0.208820 3.296561 -2.989287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080617 0.000000 3 C 1.523366 2.254199 0.000000 4 H 2.236126 2.522494 1.109522 0.000000 5 C 1.327899 2.143403 2.415573 3.385318 0.000000 6 H 2.138962 2.572048 3.449510 4.345218 1.083063 7 C 2.408350 3.440131 2.660124 3.769480 1.500276 8 H 3.365440 4.320337 3.766134 4.875327 2.200316 9 C 2.486910 3.340993 1.529828 2.226794 2.849853 10 C 2.846835 3.859131 2.507464 3.492197 2.470508 11 C 3.597802 4.257568 2.501787 2.688151 4.113539 12 H 3.970398 4.427870 2.763918 2.492007 4.754695 13 C 4.107077 5.074937 3.775929 4.680316 3.584461 14 H 4.796811 5.700323 4.261363 4.997336 4.477260 15 H 4.486306 5.182062 3.509591 3.769527 4.801693 16 H 4.743224 5.717227 4.624307 5.605491 3.951736 17 O 2.335574 3.109496 1.463085 2.040122 2.818815 18 S 3.033829 4.004548 2.695117 3.602015 2.695765 19 O 4.235677 5.257030 3.535072 4.345500 3.901637 6 7 8 9 10 6 H 0.000000 7 C 2.231315 0.000000 8 H 2.475269 1.106330 0.000000 9 C 3.884151 2.497397 3.474699 0.000000 10 C 3.345675 1.514523 2.202198 1.483084 0.000000 11 C 5.111157 3.772049 4.668777 1.330241 2.501844 12 H 5.757315 4.620887 5.595466 2.127054 3.495127 13 C 4.274407 2.491169 2.667327 2.490359 1.326429 14 H 5.212153 3.494537 3.746012 2.783821 2.120959 15 H 5.739098 4.263052 4.990044 2.125991 2.801692 16 H 4.433671 2.756617 2.474518 3.483355 2.119955 17 O 3.787023 2.699722 3.692184 2.459944 2.986403 18 S 3.479956 1.891413 2.503888 3.033450 2.673308 19 O 4.715835 2.706917 3.080941 3.367208 2.912120 11 12 13 14 15 11 C 0.000000 12 H 1.080133 0.000000 13 C 3.011384 4.091033 0.000000 14 H 2.797678 3.834112 1.078885 0.000000 15 H 1.081515 1.803893 2.805308 2.218896 0.000000 16 H 4.089313 5.168699 1.078222 1.801493 3.838559 17 O 3.473836 3.762322 4.224702 4.838945 4.390194 18 S 4.215217 4.840439 3.679939 4.518332 4.864732 19 O 4.265200 4.948359 3.506327 4.168621 4.679524 16 17 18 19 16 H 0.000000 17 O 4.912089 0.000000 18 S 4.029569 1.709068 0.000000 19 O 3.799886 2.607618 1.456175 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 -0.002193 -1.930048 -0.826747 2 1 0 0.090025 -2.985547 -1.039234 3 6 0 0.380325 -1.420556 0.556995 4 1 0 0.708386 -2.198982 1.276349 5 6 0 -0.426006 -1.007028 -1.682161 6 1 0 -0.793276 -1.212733 -2.680070 7 6 0 -0.441565 0.409944 -1.189437 8 1 0 -0.785977 1.148557 -1.937632 9 6 0 1.359679 -0.254827 0.407620 10 6 0 0.895619 0.759282 -0.570015 11 6 0 2.494433 -0.197758 1.099443 12 1 0 2.797019 -0.950085 1.812978 13 6 0 1.550776 1.871811 -0.874090 14 1 0 2.493122 2.147047 -0.426628 15 1 0 3.204095 0.613542 1.010863 16 1 0 1.186999 2.599135 -1.582066 17 8 0 -0.896467 -0.952295 1.096578 18 16 0 -1.603456 0.386008 0.302837 19 8 0 -1.367471 1.612049 1.052223 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3462220 1.1303979 0.9751668 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 352.8738915964 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Exo_extra\init_exo_xtra.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999933 -0.005132 0.003773 0.009642 Ang= -1.32 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) = -0.306576511385E-01 A.U. after 15 cycles NFock= 14 Conv=0.45D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006138968 -0.022322856 0.002429744 2 1 0.000545654 -0.001037491 -0.001499444 3 6 0.008268163 0.007698936 -0.003800036 4 1 0.000700244 0.002648561 -0.000692907 5 6 -0.001818430 0.021470496 -0.004103218 6 1 -0.001026246 0.001304598 0.001441220 7 6 0.000390763 -0.005655912 -0.001039212 8 1 0.000119477 -0.002472635 -0.000394423 9 6 0.008852805 0.001066920 -0.004652098 10 6 0.012182505 -0.003622644 -0.003070804 11 6 -0.002508816 -0.002438221 0.000599871 12 1 -0.000239717 -0.000708414 -0.000115696 13 6 -0.008240506 0.006281478 0.003184658 14 1 -0.001559784 0.000081857 0.000352435 15 1 -0.000596183 -0.000056435 0.000153916 16 1 -0.000844042 0.001467607 0.000371244 17 8 -0.009202091 -0.000446134 0.006903064 18 16 0.000953628 -0.004101432 0.003716340 19 8 0.000161543 0.000841719 0.000215345 ------------------------------------------------------------------- Cartesian Forces: Max 0.022322856 RMS 0.005611153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016978633 RMS 0.002909883 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 -- RFO/linear search Update second derivatives using D2CorX and points 21 22 23 DE= -3.93D-05 DEPred=-2.39D-03 R= 1.64D-02 Trust test= 1.64D-02 RLast= 3.85D-01 DXMaxT set to 1.29D+00 ITU= -1 1 0 1 1 1 1 1 1 1 1 1 0 0 0 1 1 1 1 0 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00353 0.01043 0.01274 0.01480 0.01704 Eigenvalues --- 0.02197 0.02676 0.02797 0.02839 0.02841 Eigenvalues --- 0.02842 0.03833 0.04790 0.05382 0.05741 Eigenvalues --- 0.06909 0.08141 0.08585 0.09545 0.12159 Eigenvalues --- 0.13046 0.14529 0.15549 0.15859 0.15990 Eigenvalues --- 0.16002 0.16031 0.16094 0.18146 0.19009 Eigenvalues --- 0.21201 0.21916 0.24664 0.25151 0.28715 Eigenvalues --- 0.32891 0.33961 0.34544 0.35089 0.35816 Eigenvalues --- 0.36020 0.36082 0.36094 0.36430 0.39334 Eigenvalues --- 0.42929 0.46128 0.56631 0.63998 0.72602 Eigenvalues --- 1.17486 RFO step: Lambda=-8.94195492D-04 EMin= 3.52906414D-03 Quartic linear search produced a step of -0.49270. Iteration 1 RMS(Cart)= 0.03721376 RMS(Int)= 0.00134034 Iteration 2 RMS(Cart)= 0.00129422 RMS(Int)= 0.00045351 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00045350 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045350 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04207 0.00033 -0.00501 0.00202 -0.00299 2.03908 R2 2.87874 -0.00622 -0.00898 -0.01244 -0.02181 2.85693 R3 2.50937 0.01698 0.03356 -0.00900 0.02432 2.53368 R4 2.09669 -0.00253 -0.00623 -0.00008 -0.00630 2.09039 R5 2.89096 -0.00446 -0.00803 -0.00231 -0.01057 2.88038 R6 2.76483 -0.00941 -0.01433 -0.00556 -0.02001 2.74482 R7 2.04669 0.00074 0.00080 0.00189 0.00269 2.04938 R8 2.83511 -0.00576 -0.00408 -0.00995 -0.01386 2.82125 R9 2.09066 -0.00250 -0.00856 0.00281 -0.00575 2.08491 R10 2.86203 -0.00421 -0.00744 -0.00157 -0.00890 2.85313 R11 3.57425 -0.00356 0.00270 -0.00916 -0.00610 3.56815 R12 2.80262 0.00142 0.00204 -0.00394 -0.00206 2.80057 R13 2.51379 0.00465 -0.00023 0.00698 0.00676 2.52055 R14 2.50659 0.01377 0.01417 0.00230 0.01647 2.52306 R15 2.04116 0.00071 -0.00031 0.00174 0.00143 2.04258 R16 2.04377 0.00056 0.00013 0.00148 0.00161 2.04538 R17 2.03880 0.00143 0.00259 0.00108 0.00367 2.04246 R18 2.03755 0.00148 0.00231 0.00104 0.00335 2.04090 R19 3.22967 -0.00297 -0.02319 0.00604 -0.01681 3.21286 R20 2.75177 -0.00004 0.00188 0.00086 0.00274 2.75451 A1 2.07586 0.00053 0.00646 -0.00552 0.00248 2.07834 A2 2.18892 0.00302 0.00450 0.00210 0.00814 2.19706 A3 2.01840 -0.00355 -0.01470 0.00334 -0.01122 2.00718 A4 2.01365 -0.00161 0.00238 -0.00940 -0.00690 2.00675 A5 1.90383 0.00076 0.00462 0.00239 0.00746 1.91129 A6 1.79559 0.00432 0.02283 0.02733 0.04949 1.84508 A7 1.99175 0.00056 -0.00525 0.00451 -0.00094 1.99081 A8 1.81673 -0.00043 -0.00709 -0.00617 -0.01256 1.80417 A9 1.92921 -0.00352 -0.01718 -0.01793 -0.03557 1.89364 A10 2.17699 0.00186 0.01453 -0.00937 0.00507 2.18207 A11 2.03560 -0.00129 -0.00250 -0.00344 -0.00665 2.02894 A12 2.06970 -0.00055 -0.01172 0.01410 0.00226 2.07197 A13 1.99509 -0.00183 -0.01429 0.02081 0.00637 2.00146 A14 1.92092 0.00162 0.00777 -0.00051 0.00754 1.92846 A15 1.82713 0.00146 0.00994 -0.00565 0.00397 1.83110 A16 1.97954 0.00004 0.00398 -0.00822 -0.00441 1.97513 A17 1.92920 0.00087 0.00250 -0.02406 -0.02109 1.90811 A18 1.79528 -0.00204 -0.00866 0.01666 0.00758 1.80287 A19 1.96611 0.00211 0.00503 -0.00546 -0.00089 1.96522 A20 2.12705 -0.00167 -0.00474 0.00340 -0.00110 2.12595 A21 2.19003 -0.00044 -0.00030 0.00205 0.00198 2.19201 A22 1.96941 -0.00166 -0.00973 0.00003 -0.00979 1.95962 A23 2.13625 0.00036 0.00483 -0.00250 0.00239 2.13864 A24 2.17740 0.00129 0.00471 0.00272 0.00749 2.18489 A25 2.15634 0.00016 0.00026 0.00096 0.00123 2.15757 A26 2.15236 0.00018 -0.00080 0.00126 0.00047 2.15283 A27 1.97445 -0.00034 0.00047 -0.00218 -0.00170 1.97274 A28 2.15353 0.00036 0.00146 -0.00002 0.00143 2.15496 A29 2.15275 0.00073 0.00203 0.00119 0.00321 2.15597 A30 1.97679 -0.00109 -0.00347 -0.00120 -0.00467 1.97211 A31 2.02677 0.00196 0.00842 0.00052 0.00648 2.03325 A32 1.69332 0.00032 -0.00303 0.00181 -0.00253 1.69079 A33 1.87111 -0.00143 -0.01521 0.00854 -0.00645 1.86466 A34 1.93185 0.00011 0.02443 -0.00055 0.02409 1.95594 D1 -0.02992 0.00076 0.05671 -0.01084 0.04587 0.01594 D2 2.23877 0.00086 0.05562 -0.01035 0.04545 2.28422 D3 -1.99577 -0.00064 0.04984 -0.01594 0.03364 -1.96213 D4 3.11472 -0.00103 -0.00600 0.01383 0.00751 3.12222 D5 -0.89977 -0.00093 -0.00709 0.01432 0.00709 -0.89268 D6 1.14886 -0.00243 -0.01288 0.00872 -0.00472 1.14415 D7 0.07397 -0.00090 -0.09702 -0.03856 -0.13524 -0.06126 D8 -3.11366 -0.00054 -0.06179 -0.00463 -0.06689 3.10264 D9 -3.07089 0.00102 -0.02971 -0.06506 -0.09387 3.11842 D10 0.02467 0.00137 0.00553 -0.03113 -0.02553 -0.00086 D11 0.85164 0.00231 0.01303 0.01271 0.02563 0.87727 D12 -2.28937 0.00202 0.01023 0.01160 0.02155 -2.26782 D13 3.13223 0.00123 0.01597 0.00565 0.02193 -3.12903 D14 -0.00878 0.00094 0.01317 0.00454 0.01784 0.00906 D15 -1.11052 -0.00139 -0.00738 -0.01169 -0.01814 -1.12866 D16 2.03166 -0.00168 -0.01018 -0.01280 -0.02222 2.00943 D17 -1.14440 0.00002 0.00430 0.07678 0.08157 -1.06283 D18 3.03209 0.00015 -0.00523 0.07809 0.07321 3.10530 D19 0.88618 0.00164 0.01369 0.08616 0.09972 0.98590 D20 3.12570 0.00028 0.00276 0.02695 0.02986 -3.12763 D21 0.87430 0.00034 0.00251 0.02134 0.02388 0.89818 D22 -1.04415 0.00130 0.00422 0.00527 0.01008 -1.03407 D23 -0.05898 0.00068 0.03535 0.05809 0.09377 0.03479 D24 -2.31037 0.00074 0.03509 0.05248 0.08779 -2.22258 D25 2.05435 0.00169 0.03681 0.03641 0.07399 2.12835 D26 -0.85862 -0.00186 -0.00364 0.00892 0.00502 -0.85360 D27 2.29921 -0.00126 0.00469 -0.00703 -0.00234 2.29687 D28 -3.11844 -0.00077 0.00595 -0.01233 -0.00658 -3.12502 D29 0.03940 -0.00017 0.01428 -0.02828 -0.01394 0.02545 D30 1.08070 -0.00056 0.00639 0.01032 0.01622 1.09691 D31 -2.04465 0.00004 0.01472 -0.00564 0.00886 -2.03580 D32 0.86557 0.00155 0.00396 0.05679 0.06101 0.92658 D33 2.85963 0.00141 0.02498 0.05925 0.08428 2.94391 D34 3.02189 0.00074 -0.00569 0.06484 0.05933 3.08122 D35 -1.26724 0.00059 0.01533 0.06731 0.08261 -1.18463 D36 -1.14262 0.00003 -0.00478 0.05287 0.04811 -1.09450 D37 0.85144 -0.00011 0.01624 0.05533 0.07139 0.92283 D38 0.00424 0.00038 -0.00216 -0.02181 -0.02385 -0.01961 D39 3.12914 -0.00025 -0.01072 -0.00548 -0.01632 3.11282 D40 -3.13796 0.00068 0.00077 -0.02065 -0.01959 3.12564 D41 -0.01306 0.00005 -0.00779 -0.00431 -0.01206 -0.02512 D42 -0.01294 0.00009 -0.00523 0.00301 -0.00211 -0.01505 D43 3.13942 0.00017 0.00017 -0.00226 -0.00198 3.13743 D44 3.12932 -0.00024 -0.00838 0.00175 -0.00674 3.12257 D45 -0.00151 -0.00017 -0.00299 -0.00352 -0.00662 -0.00813 D46 3.11713 -0.00039 -0.00500 0.00713 0.00209 3.11922 D47 -0.00718 -0.00035 -0.00556 0.00987 0.00427 -0.00291 D48 -0.00624 0.00031 0.00462 -0.01073 -0.00607 -0.01231 D49 -3.13055 0.00035 0.00405 -0.00799 -0.00389 -3.13444 D50 0.17930 -0.00181 -0.01110 -0.09234 -0.10338 0.07592 D51 -1.76523 -0.00041 0.00043 -0.10245 -0.10187 -1.86710 Item Value Threshold Converged? Maximum Force 0.016979 0.000450 NO RMS Force 0.002910 0.000300 NO Maximum Displacement 0.172015 0.001800 NO RMS Displacement 0.037135 0.001200 NO Predicted change in Energy=-1.561069D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.270405 1.294748 0.126087 2 1 0 2.999896 0.625593 0.555495 3 6 0 1.191011 0.728837 -0.768489 4 1 0 1.225554 -0.368281 -0.905553 5 6 0 2.243113 2.627061 0.273901 6 1 0 2.925921 3.198724 0.892843 7 6 0 1.162818 3.350810 -0.459599 8 1 0 1.172950 4.446514 -0.330856 9 6 0 -0.167724 1.257135 -0.323482 10 6 0 -0.182183 2.730709 -0.166376 11 6 0 -1.204092 0.443928 -0.114433 12 1 0 -1.162457 -0.626934 -0.255300 13 6 0 -1.247071 3.456855 0.181966 14 1 0 -2.221417 3.031053 0.375678 15 1 0 -2.178072 0.791417 0.205147 16 1 0 -1.228939 4.532004 0.282569 17 8 0 1.472323 1.242443 -2.097708 18 16 0 1.446420 2.932731 -2.278947 19 8 0 0.267436 3.387587 -3.005425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079035 0.000000 3 C 1.511825 2.244028 0.000000 4 H 2.218481 2.504143 1.106186 0.000000 5 C 1.340766 2.158214 2.407644 3.376183 0.000000 6 H 2.154702 2.596205 3.445327 4.341543 1.084488 7 C 2.407731 3.439779 2.640255 3.746258 1.492941 8 H 3.368506 4.326983 3.743390 4.849257 2.195766 9 C 2.479516 3.347426 1.524234 2.218560 2.836494 10 C 2.857046 3.883071 2.501138 3.483080 2.467114 11 C 3.585230 4.260906 2.499095 2.681181 4.098793 12 H 3.952576 4.421695 2.764107 2.488438 4.739878 13 C 4.129222 5.117841 3.780170 4.682760 3.588649 14 H 4.822191 5.751581 4.272468 5.007858 4.483927 15 H 4.477560 5.192455 3.507506 3.763406 4.787609 16 H 4.769667 5.763469 4.628710 5.607937 3.960307 17 O 2.363246 3.123054 1.452498 2.019050 2.852335 18 S 3.024257 3.971175 2.684001 3.582132 2.691689 19 O 4.265938 5.270208 3.595249 4.408401 3.903291 6 7 8 9 10 6 H 0.000000 7 C 2.227277 0.000000 8 H 2.475343 1.103288 0.000000 9 C 3.849656 2.484420 3.459711 0.000000 10 C 3.316820 1.509812 2.192584 1.481996 0.000000 11 C 5.065621 3.764488 4.660243 1.333816 2.505268 12 H 5.715656 4.612059 5.585670 2.131632 3.498944 13 C 4.240972 2.496080 2.664379 2.501847 1.335146 14 H 5.175970 3.500426 3.744923 2.802369 2.131315 15 H 5.684962 4.260742 4.987623 2.130221 2.807571 16 H 4.406011 2.768850 2.480458 3.495460 2.131176 17 O 3.857898 2.687825 3.671166 2.416164 2.946586 18 S 3.509976 1.888186 2.482214 3.039231 2.675092 19 O 4.722256 2.698942 3.015726 3.452682 2.948532 11 12 13 14 15 11 C 0.000000 12 H 1.080889 0.000000 13 C 3.027776 4.108003 0.000000 14 H 2.822832 3.860104 1.080824 0.000000 15 H 1.082367 1.804219 2.823448 2.246538 0.000000 16 H 4.107383 5.187327 1.079998 1.801814 3.859901 17 O 3.425522 3.719019 4.182779 4.791710 4.339579 18 S 4.231367 4.855161 3.685877 4.528767 4.888035 19 O 4.380452 5.071899 3.529588 4.213475 4.798789 16 17 18 19 16 H 0.000000 17 O 4.876858 0.000000 18 S 4.034424 1.700174 0.000000 19 O 3.789423 2.622469 1.457623 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 0.124345 -1.924751 -0.843109 2 1 0 0.236106 -2.978450 -1.046929 3 6 0 0.470207 -1.401705 0.532542 4 1 0 0.838510 -2.164949 1.243499 5 6 0 -0.344130 -1.004314 -1.698083 6 1 0 -0.621851 -1.196336 -2.728671 7 6 0 -0.456123 0.388610 -1.172637 8 1 0 -0.857186 1.121757 -1.892976 9 6 0 1.378887 -0.185045 0.400896 10 6 0 0.846763 0.823414 -0.545765 11 6 0 2.518165 -0.080988 1.086668 12 1 0 2.868116 -0.830024 1.782943 13 6 0 1.422546 1.995050 -0.825690 14 1 0 2.344096 2.330057 -0.371051 15 1 0 3.183521 0.769233 1.009574 16 1 0 1.007263 2.713858 -1.516524 17 8 0 -0.788317 -0.975591 1.119307 18 16 0 -1.626223 0.258540 0.303573 19 8 0 -1.554554 1.530164 1.012447 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3538156 1.1253067 0.9668063 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 352.7870134621 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Exo_extra\init_exo_xtra.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999415 -0.005104 0.002486 -0.033728 Ang= -3.92 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) = -0.320859267806E-01 A.U. after 15 cycles NFock= 14 Conv=0.26D-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 -0.000525496 -0.002071665 0.001371804 2 1 -0.000378833 -0.000501372 0.000978311 3 6 0.002294912 0.001539623 -0.005188224 4 1 0.000478801 -0.000856216 -0.000360231 5 6 -0.000795964 0.003903017 0.000890040 6 1 0.000419630 0.000169937 -0.001580172 7 6 -0.000427667 -0.001061425 -0.002375205 8 1 0.000428380 0.000036496 0.001113514 9 6 -0.000823200 -0.001173452 -0.000122117 10 6 0.001229557 0.001085811 0.001248778 11 6 -0.000205224 0.000337619 0.000253676 12 1 0.000074778 -0.000066247 0.000128168 13 6 -0.000434371 0.000125863 0.000113601 14 1 0.000093109 0.000024551 -0.000046809 15 1 0.000055800 -0.000020854 -0.000254920 16 1 -0.000102112 0.000019958 -0.000024930 17 8 -0.002167206 -0.000591744 0.001842088 18 16 -0.000532243 0.000045198 0.000898392 19 8 0.001317351 -0.000945098 0.001114235 ------------------------------------------------------------------- Cartesian Forces: Max 0.005188224 RMS 0.001266741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002779133 RMS 0.000633040 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 Update second derivatives using D2CorX and points 22 23 24 DE= -1.43D-03 DEPred=-1.56D-03 R= 9.15D-01 TightC=F SS= 1.41D+00 RLast= 3.82D-01 DXNew= 2.1686D+00 1.1465D+00 Trust test= 9.15D-01 RLast= 3.82D-01 DXMaxT set to 1.29D+00 ITU= 1 -1 1 0 1 1 1 1 1 1 1 1 1 0 0 0 1 1 1 1 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00707 0.00948 0.01174 0.01455 0.01700 Eigenvalues --- 0.02169 0.02607 0.02798 0.02839 0.02840 Eigenvalues --- 0.02842 0.03727 0.04748 0.05276 0.05719 Eigenvalues --- 0.06952 0.08045 0.08414 0.09372 0.12148 Eigenvalues --- 0.12891 0.14296 0.15675 0.15851 0.15995 Eigenvalues --- 0.16000 0.16017 0.16094 0.17912 0.18798 Eigenvalues --- 0.21322 0.21816 0.24428 0.25153 0.28839 Eigenvalues --- 0.32630 0.33991 0.34545 0.35161 0.35666 Eigenvalues --- 0.36021 0.36043 0.36083 0.36399 0.39381 Eigenvalues --- 0.41653 0.44350 0.57484 0.64380 0.71844 Eigenvalues --- 1.17487 RFO step: Lambda=-6.59281688D-04 EMin= 7.06844949D-03 Quartic linear search produced a step of -0.04268. Iteration 1 RMS(Cart)= 0.02536661 RMS(Int)= 0.00043243 Iteration 2 RMS(Cart)= 0.00054343 RMS(Int)= 0.00008112 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00008112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03908 0.00044 0.00013 0.00076 0.00089 2.03997 R2 2.85693 0.00089 0.00093 0.00003 0.00091 2.85784 R3 2.53368 0.00268 -0.00104 0.01409 0.01308 2.54676 R4 2.09039 0.00091 0.00027 0.00594 0.00621 2.09660 R5 2.88038 0.00094 0.00045 0.00348 0.00392 2.88431 R6 2.74482 -0.00278 0.00085 -0.01955 -0.01870 2.72612 R7 2.04938 -0.00055 -0.00011 -0.00232 -0.00243 2.04695 R8 2.82125 -0.00138 0.00059 -0.00467 -0.00402 2.81723 R9 2.08491 0.00017 0.00025 0.00474 0.00498 2.08990 R10 2.85313 -0.00060 0.00038 0.00238 0.00277 2.85590 R11 3.56815 -0.00127 0.00026 -0.00666 -0.00641 3.56174 R12 2.80057 0.00106 0.00009 0.00806 0.00815 2.80872 R13 2.52055 -0.00007 -0.00029 0.00230 0.00201 2.52256 R14 2.52306 0.00046 -0.00070 0.00268 0.00197 2.52503 R15 2.04258 0.00005 -0.00006 0.00093 0.00087 2.04346 R16 2.04538 -0.00013 -0.00007 0.00028 0.00022 2.04559 R17 2.04246 -0.00010 -0.00016 0.00012 -0.00003 2.04243 R18 2.04090 0.00002 -0.00014 0.00051 0.00037 2.04127 R19 3.21286 -0.00035 0.00072 -0.01121 -0.01051 3.20235 R20 2.75451 -0.00192 -0.00012 -0.00090 -0.00101 2.75350 A1 2.07834 0.00002 -0.00011 -0.00213 -0.00207 2.07627 A2 2.19706 0.00030 -0.00035 0.00284 0.00266 2.19972 A3 2.00718 -0.00034 0.00048 -0.00039 -0.00027 2.00691 A4 2.00675 0.00009 0.00029 -0.00189 -0.00147 2.00528 A5 1.91129 -0.00092 -0.00032 -0.01426 -0.01483 1.89646 A6 1.84508 0.00091 -0.00211 0.01953 0.01745 1.86253 A7 1.99081 0.00031 0.00004 0.00415 0.00422 1.99502 A8 1.80417 -0.00016 0.00054 -0.00896 -0.00846 1.79571 A9 1.89364 -0.00011 0.00152 0.00411 0.00577 1.89940 A10 2.18207 0.00044 -0.00022 0.00202 0.00180 2.18386 A11 2.02894 -0.00014 0.00028 -0.00694 -0.00702 2.02193 A12 2.07197 -0.00030 -0.00010 0.00548 0.00538 2.07735 A13 2.00146 -0.00080 -0.00027 -0.01036 -0.01061 1.99085 A14 1.92846 0.00024 -0.00032 -0.00534 -0.00579 1.92268 A15 1.83110 0.00003 -0.00017 0.00131 0.00114 1.83224 A16 1.97513 0.00008 0.00019 -0.00272 -0.00266 1.97247 A17 1.90811 0.00080 0.00090 0.00971 0.01058 1.91869 A18 1.80287 -0.00027 -0.00032 0.01054 0.01026 1.81313 A19 1.96522 0.00002 0.00004 -0.00509 -0.00521 1.96001 A20 2.12595 0.00029 0.00005 0.00622 0.00634 2.13228 A21 2.19201 -0.00032 -0.00008 -0.00111 -0.00113 2.19089 A22 1.95962 -0.00001 0.00042 -0.00105 -0.00077 1.95885 A23 2.13864 0.00025 -0.00010 0.00391 0.00388 2.14251 A24 2.18489 -0.00025 -0.00032 -0.00290 -0.00315 2.18174 A25 2.15757 -0.00004 -0.00005 0.00002 -0.00004 2.15753 A26 2.15283 0.00002 -0.00002 0.00061 0.00059 2.15343 A27 1.97274 0.00002 0.00007 -0.00064 -0.00056 1.97218 A28 2.15496 -0.00009 -0.00006 -0.00081 -0.00087 2.15409 A29 2.15597 0.00014 -0.00014 0.00176 0.00162 2.15759 A30 1.97211 -0.00005 0.00020 -0.00099 -0.00079 1.97132 A31 2.03325 -0.00009 -0.00028 0.00223 0.00197 2.03522 A32 1.69079 0.00088 0.00011 0.00149 0.00159 1.69238 A33 1.86466 -0.00049 0.00028 -0.00596 -0.00566 1.85899 A34 1.95594 -0.00051 -0.00103 -0.00820 -0.00923 1.94670 D1 0.01594 0.00000 -0.00196 -0.04599 -0.04797 -0.03203 D2 2.28422 -0.00033 -0.00194 -0.05471 -0.05659 2.22763 D3 -1.96213 -0.00042 -0.00144 -0.04642 -0.04793 -2.01007 D4 3.12222 -0.00052 -0.00032 -0.03668 -0.03703 3.08520 D5 -0.89268 -0.00085 -0.00030 -0.04540 -0.04565 -0.93833 D6 1.14415 -0.00094 0.00020 -0.03711 -0.03699 1.10716 D7 -0.06126 0.00069 0.00577 0.08579 0.09154 0.03027 D8 3.10264 0.00038 0.00286 0.05563 0.05847 -3.12208 D9 3.11842 0.00126 0.00401 0.07587 0.07981 -3.08496 D10 -0.00086 0.00095 0.00109 0.04571 0.04674 0.04588 D11 0.87727 0.00038 -0.00109 0.00373 0.00246 0.87973 D12 -2.26782 0.00031 -0.00092 0.01131 0.01026 -2.25755 D13 -3.12903 -0.00005 -0.00094 -0.00805 -0.00909 -3.13812 D14 0.00906 -0.00012 -0.00076 -0.00047 -0.00129 0.00778 D15 -1.12866 -0.00015 0.00077 -0.01410 -0.01341 -1.14208 D16 2.00943 -0.00022 0.00095 -0.00652 -0.00561 2.00382 D17 -1.06283 0.00072 -0.00348 0.00591 0.00250 -1.06034 D18 3.10530 0.00029 -0.00312 0.00353 0.00040 3.10569 D19 0.98590 0.00008 -0.00426 0.00155 -0.00270 0.98320 D20 -3.12763 -0.00021 -0.00127 -0.03034 -0.03157 3.12398 D21 0.89818 0.00014 -0.00102 -0.01283 -0.01389 0.88429 D22 -1.03407 0.00034 -0.00043 -0.02333 -0.02378 -1.05785 D23 0.03479 -0.00051 -0.00400 -0.05848 -0.06247 -0.02768 D24 -2.22258 -0.00016 -0.00375 -0.04097 -0.04479 -2.26737 D25 2.12835 0.00004 -0.00316 -0.05147 -0.05467 2.07368 D26 -0.85360 -0.00084 -0.00021 -0.02843 -0.02854 -0.88214 D27 2.29687 -0.00052 0.00010 -0.02438 -0.02422 2.27265 D28 -3.12502 -0.00002 0.00028 -0.00716 -0.00683 -3.13185 D29 0.02545 0.00030 0.00060 -0.00310 -0.00252 0.02294 D30 1.09691 -0.00084 -0.00069 -0.02385 -0.02451 1.07240 D31 -2.03580 -0.00053 -0.00038 -0.01980 -0.02020 -2.05600 D32 0.92658 0.00034 -0.00260 0.00305 0.00040 0.92698 D33 2.94391 0.00000 -0.00360 -0.00688 -0.01051 2.93340 D34 3.08122 -0.00016 -0.00253 -0.00319 -0.00576 3.07546 D35 -1.18463 -0.00050 -0.00353 -0.01312 -0.01668 -1.20131 D36 -1.09450 0.00017 -0.00205 0.00412 0.00213 -1.09238 D37 0.92283 -0.00017 -0.00305 -0.00582 -0.00879 0.91404 D38 -0.01961 0.00000 0.00102 0.02354 0.02447 0.00487 D39 3.11282 -0.00033 0.00070 0.01940 0.02009 3.13291 D40 3.12564 0.00007 0.00084 0.01560 0.01634 -3.14121 D41 -0.02512 -0.00025 0.00051 0.01146 0.01195 -0.01317 D42 -0.01505 0.00017 0.00009 0.00335 0.00340 -0.01165 D43 3.13743 0.00023 0.00008 0.00389 0.00394 3.14137 D44 3.12257 0.00009 0.00029 0.01195 0.01227 3.13484 D45 -0.00813 0.00015 0.00028 0.01249 0.01280 0.00468 D46 3.11922 -0.00020 -0.00009 -0.00229 -0.00235 3.11687 D47 -0.00291 -0.00014 -0.00018 0.00021 0.00005 -0.00285 D48 -0.01231 0.00016 0.00026 0.00228 0.00251 -0.00980 D49 -3.13444 0.00022 0.00017 0.00478 0.00491 -3.12953 D50 0.07592 -0.00030 0.00441 0.00232 0.00681 0.08272 D51 -1.86710 -0.00003 0.00435 0.01062 0.01499 -1.85211 Item Value Threshold Converged? Maximum Force 0.002779 0.000450 NO RMS Force 0.000633 0.000300 NO Maximum Displacement 0.125172 0.001800 NO RMS Displacement 0.025380 0.001200 NO Predicted change in Energy=-3.454262D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.252687 1.299138 0.145620 2 1 0 2.946650 0.623073 0.621733 3 6 0 1.196437 0.734109 -0.777497 4 1 0 1.240644 -0.365248 -0.920284 5 6 0 2.243696 2.641313 0.267023 6 1 0 2.955635 3.219788 0.843076 7 6 0 1.163462 3.353683 -0.473350 8 1 0 1.172969 4.451397 -0.339167 9 6 0 -0.168125 1.255863 -0.335494 10 6 0 -0.178479 2.732022 -0.162400 11 6 0 -1.208050 0.443786 -0.133037 12 1 0 -1.167485 -0.627515 -0.274423 13 6 0 -1.240796 3.452891 0.208051 14 1 0 -2.210936 3.022097 0.411497 15 1 0 -2.183739 0.792347 0.180491 16 1 0 -1.225981 4.527502 0.316708 17 8 0 1.483913 1.241729 -2.096882 18 16 0 1.451168 2.925418 -2.286156 19 8 0 0.262224 3.359542 -3.007994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079505 0.000000 3 C 1.512305 2.243528 0.000000 4 H 2.220488 2.503009 1.109472 0.000000 5 C 1.347685 2.166392 2.413546 3.384557 0.000000 6 H 2.160897 2.606147 3.449584 4.347772 1.083202 7 C 2.406386 3.440232 2.637378 3.746486 1.490815 8 H 3.367128 4.327278 3.743116 4.852046 2.188681 9 C 2.468537 3.319417 1.526310 2.225895 2.845942 10 C 2.838768 3.850839 2.502078 3.490184 2.461618 11 C 3.575749 4.226506 2.506227 2.696367 4.111414 12 H 3.947912 4.392400 2.774028 2.506992 4.755477 13 C 4.104507 5.070868 3.781955 4.691361 3.578243 14 H 4.791994 5.692118 4.273030 5.016089 4.473211 15 H 4.465415 5.152110 3.513791 3.778642 4.798786 16 H 4.748973 5.722626 4.631979 5.617241 3.949536 17 O 2.371314 3.148524 1.442602 2.006475 2.850291 18 S 3.033275 3.999134 2.672597 3.569091 2.688408 19 O 4.260575 5.279140 3.569422 4.380628 3.894589 6 7 8 9 10 6 H 0.000000 7 C 2.227732 0.000000 8 H 2.468291 1.105926 0.000000 9 C 3.873488 2.488570 3.465543 0.000000 10 C 3.327397 1.511277 2.194062 1.486310 0.000000 11 C 5.098554 3.769268 4.666121 1.334879 2.509363 12 H 5.748971 4.617664 5.592608 2.132970 3.503879 13 C 4.250603 2.500922 2.668843 2.504595 1.336190 14 H 5.188333 3.504207 3.749294 2.801902 2.131755 15 H 5.722294 4.265174 4.992612 2.131616 2.810869 16 H 4.412833 2.776956 2.488157 3.499722 2.133202 17 O 3.836931 2.683075 3.672631 2.414936 2.954106 18 S 3.484561 1.884794 2.489332 3.035557 2.683932 19 O 4.701568 2.690109 3.023945 3.428254 2.947102 11 12 13 14 15 11 C 0.000000 12 H 1.081351 0.000000 13 C 3.028552 4.109485 0.000000 14 H 2.819571 3.857323 1.080807 0.000000 15 H 1.082481 1.804363 2.822834 2.241849 0.000000 16 H 4.108446 5.189128 1.080192 1.801490 3.858398 17 O 3.426379 3.720933 4.198333 4.807659 4.340513 18 S 4.226803 4.850541 3.707556 4.549471 4.883328 19 O 4.350715 5.041140 3.551160 4.233593 4.768613 16 17 18 19 16 H 0.000000 17 O 4.895431 0.000000 18 S 4.063090 1.694610 0.000000 19 O 3.825249 2.609172 1.457087 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 0.118448 -1.909465 -0.864735 2 1 0 0.268745 -2.954342 -1.090509 3 6 0 0.432668 -1.408462 0.527144 4 1 0 0.775168 -2.188406 1.237995 5 6 0 -0.362528 -0.976845 -1.710393 6 1 0 -0.687343 -1.165055 -2.726463 7 6 0 -0.452840 0.408492 -1.167057 8 1 0 -0.834410 1.152748 -1.890630 9 6 0 1.367410 -0.207152 0.414288 10 6 0 0.864278 0.810818 -0.544728 11 6 0 2.502306 -0.121649 1.111856 12 1 0 2.836217 -0.879534 1.807151 13 6 0 1.476503 1.963707 -0.830087 14 1 0 2.407061 2.272118 -0.375017 15 1 0 3.179359 0.720456 1.046879 16 1 0 1.084792 2.693206 -1.523779 17 8 0 -0.816364 -0.973957 1.103533 18 16 0 -1.626685 0.280069 0.301972 19 8 0 -1.518646 1.537837 1.029605 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3551823 1.1213439 0.9711566 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 352.8519102572 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Exo_extra\init_exo_xtra.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 -0.003529 0.002096 0.008417 Ang= -1.07 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) = -0.322428870005E-01 A.U. after 13 cycles NFock= 12 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 0.000896059 0.005495397 0.001407247 2 1 0.000213528 0.000446254 -0.000182793 3 6 -0.000932925 -0.002108941 0.000999281 4 1 -0.000047003 0.000065901 0.000673868 5 6 0.000885010 -0.006272279 -0.001372671 6 1 -0.000795494 -0.000206689 0.000411223 7 6 -0.000840829 0.000818505 -0.000472145 8 1 -0.000064465 -0.000858622 -0.000127857 9 6 -0.001726701 0.000164623 0.000586558 10 6 -0.000319075 -0.000261664 -0.000534480 11 6 0.001570658 0.001167354 -0.000283686 12 1 0.000120115 0.000297532 -0.000101632 13 6 0.001188506 -0.000553181 -0.000558403 14 1 0.000176817 -0.000014118 0.000055079 15 1 0.000302331 0.000021018 -0.000130287 16 1 0.000110562 -0.000231587 0.000023190 17 8 -0.000258437 -0.000592439 -0.000970608 18 16 -0.001278254 0.002813177 0.000655416 19 8 0.000799596 -0.000190242 -0.000077302 ------------------------------------------------------------------- Cartesian Forces: Max 0.006272279 RMS 0.001372283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005087247 RMS 0.000742561 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 22 23 24 25 DE= -1.57D-04 DEPred=-3.45D-04 R= 4.54D-01 Trust test= 4.54D-01 RLast= 2.26D-01 DXMaxT set to 1.29D+00 ITU= 0 1 -1 1 0 1 1 1 1 1 1 1 1 1 0 0 0 1 1 1 ITU= 1 0 0 1 0 Eigenvalues --- 0.00750 0.01030 0.01134 0.01508 0.01703 Eigenvalues --- 0.02165 0.02603 0.02799 0.02839 0.02840 Eigenvalues --- 0.02851 0.03698 0.04801 0.05159 0.05779 Eigenvalues --- 0.07012 0.08064 0.08343 0.09342 0.12007 Eigenvalues --- 0.12754 0.14161 0.15694 0.15888 0.15997 Eigenvalues --- 0.15999 0.16025 0.16112 0.18271 0.19537 Eigenvalues --- 0.21526 0.22002 0.24316 0.25185 0.28830 Eigenvalues --- 0.32880 0.33957 0.34527 0.35187 0.35582 Eigenvalues --- 0.36019 0.36039 0.36116 0.36363 0.39214 Eigenvalues --- 0.43216 0.44300 0.59571 0.65305 0.74160 Eigenvalues --- 1.17209 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 RFO step: Lambda=-9.03804212D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.65531 0.34469 Iteration 1 RMS(Cart)= 0.00838161 RMS(Int)= 0.00006165 Iteration 2 RMS(Cart)= 0.00006096 RMS(Int)= 0.00002567 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002567 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03997 -0.00022 -0.00031 0.00058 0.00028 2.04024 R2 2.85784 0.00116 -0.00031 0.00169 0.00139 2.85923 R3 2.54676 -0.00509 -0.00451 -0.00492 -0.00944 2.53732 R4 2.09660 -0.00015 -0.00214 0.00095 -0.00119 2.09541 R5 2.88431 -0.00037 -0.00135 0.00065 -0.00071 2.88360 R6 2.72612 0.00131 0.00645 -0.00384 0.00261 2.72873 R7 2.04695 -0.00041 0.00084 -0.00082 0.00002 2.04698 R8 2.81723 0.00088 0.00139 0.00048 0.00184 2.81907 R9 2.08990 -0.00087 -0.00172 -0.00034 -0.00206 2.08784 R10 2.85590 -0.00116 -0.00095 -0.00148 -0.00243 2.85347 R11 3.56174 -0.00111 0.00221 -0.00950 -0.00729 3.55446 R12 2.80872 -0.00142 -0.00281 -0.00008 -0.00289 2.80583 R13 2.52256 -0.00253 -0.00069 -0.00274 -0.00343 2.51912 R14 2.52503 -0.00174 -0.00068 -0.00060 -0.00128 2.52375 R15 2.04346 -0.00028 -0.00030 -0.00026 -0.00056 2.04289 R16 2.04559 -0.00030 -0.00007 -0.00058 -0.00065 2.04494 R17 2.04243 -0.00014 0.00001 -0.00012 -0.00011 2.04232 R18 2.04127 -0.00023 -0.00013 -0.00019 -0.00031 2.04096 R19 3.20235 0.00142 0.00362 0.00866 0.01229 3.21464 R20 2.75350 -0.00067 0.00035 -0.00111 -0.00076 2.75273 A1 2.07627 0.00037 0.00071 -0.00105 -0.00038 2.07589 A2 2.19972 -0.00038 -0.00092 -0.00053 -0.00149 2.19822 A3 2.00691 0.00002 0.00009 0.00154 0.00173 2.00864 A4 2.00528 0.00013 0.00051 -0.00175 -0.00129 2.00399 A5 1.89646 -0.00012 0.00511 -0.00433 0.00085 1.89731 A6 1.86253 -0.00019 -0.00602 0.00767 0.00166 1.86419 A7 1.99502 0.00009 -0.00145 0.00239 0.00095 1.99598 A8 1.79571 0.00042 0.00292 0.00145 0.00439 1.80010 A9 1.89940 -0.00037 -0.00199 -0.00482 -0.00687 1.89253 A10 2.18386 -0.00044 -0.00062 -0.00052 -0.00115 2.18272 A11 2.02193 0.00107 0.00242 0.00061 0.00312 2.02505 A12 2.07735 -0.00062 -0.00185 -0.00007 -0.00193 2.07542 A13 1.99085 0.00038 0.00366 -0.00072 0.00294 1.99378 A14 1.92268 -0.00051 0.00199 -0.00316 -0.00112 1.92156 A15 1.83224 0.00032 -0.00039 -0.00125 -0.00166 1.83058 A16 1.97247 0.00001 0.00092 -0.00028 0.00068 1.97315 A17 1.91869 -0.00056 -0.00365 0.00087 -0.00276 1.91593 A18 1.81313 0.00036 -0.00354 0.00509 0.00154 1.81467 A19 1.96001 -0.00011 0.00180 -0.00038 0.00145 1.96146 A20 2.13228 -0.00010 -0.00218 0.00059 -0.00161 2.13068 A21 2.19089 0.00021 0.00039 -0.00021 0.00016 2.19105 A22 1.95885 0.00031 0.00026 0.00119 0.00149 1.96034 A23 2.14251 -0.00040 -0.00134 -0.00092 -0.00228 2.14023 A24 2.18174 0.00010 0.00109 -0.00023 0.00084 2.18257 A25 2.15753 -0.00014 0.00001 -0.00074 -0.00073 2.15680 A26 2.15343 -0.00005 -0.00020 -0.00001 -0.00022 2.15321 A27 1.97218 0.00019 0.00019 0.00072 0.00091 1.97309 A28 2.15409 -0.00002 0.00030 -0.00024 0.00006 2.15416 A29 2.15759 -0.00009 -0.00056 0.00041 -0.00015 2.15744 A30 1.97132 0.00011 0.00027 -0.00014 0.00013 1.97145 A31 2.03522 -0.00025 -0.00068 -0.00123 -0.00196 2.03326 A32 1.69238 -0.00063 -0.00055 0.00094 0.00036 1.69273 A33 1.85899 0.00066 0.00195 0.00362 0.00557 1.86456 A34 1.94670 0.00031 0.00318 -0.00525 -0.00207 1.94464 D1 -0.03203 0.00014 0.01654 -0.00057 0.01597 -0.01606 D2 2.22763 0.00026 0.01951 -0.00252 0.01697 2.24460 D3 -2.01007 -0.00032 0.01652 -0.00629 0.01023 -1.99983 D4 3.08520 0.00034 0.01276 -0.00213 0.01064 3.09583 D5 -0.93833 0.00046 0.01573 -0.00408 0.01164 -0.92670 D6 1.10716 -0.00013 0.01275 -0.00785 0.00490 1.11206 D7 0.03027 -0.00044 -0.03155 0.00019 -0.03135 -0.00108 D8 -3.12208 0.00000 -0.02015 0.00199 -0.01818 -3.14026 D9 -3.08496 -0.00067 -0.02751 0.00189 -0.02561 -3.11056 D10 0.04588 -0.00022 -0.01611 0.00368 -0.01243 0.03344 D11 0.87973 -0.00053 -0.00085 0.00024 -0.00055 0.87919 D12 -2.25755 -0.00034 -0.00354 -0.00053 -0.00402 -2.26158 D13 -3.13812 -0.00039 0.00313 -0.00396 -0.00079 -3.13892 D14 0.00778 -0.00020 0.00044 -0.00473 -0.00427 0.00351 D15 -1.14208 -0.00005 0.00462 -0.00391 0.00073 -1.14134 D16 2.00382 0.00014 0.00193 -0.00468 -0.00275 2.00108 D17 -1.06034 0.00044 -0.00086 0.01805 0.01715 -1.04319 D18 3.10569 0.00017 -0.00014 0.01587 0.01570 3.12139 D19 0.98320 0.00002 0.00093 0.01462 0.01552 0.99873 D20 3.12398 -0.00028 0.01088 -0.00421 0.00667 3.13065 D21 0.88429 -0.00017 0.00479 -0.00052 0.00429 0.88858 D22 -1.05785 -0.00053 0.00820 -0.00438 0.00382 -1.05403 D23 -0.02768 0.00014 0.02153 -0.00254 0.01899 -0.00869 D24 -2.26737 0.00025 0.01544 0.00115 0.01661 -2.25076 D25 2.07368 -0.00011 0.01884 -0.00271 0.01614 2.08982 D26 -0.88214 0.00056 0.00984 -0.00222 0.00759 -0.87455 D27 2.27265 0.00025 0.00835 -0.00519 0.00314 2.27580 D28 -3.13185 0.00046 0.00235 0.00165 0.00399 -3.12786 D29 0.02294 0.00014 0.00087 -0.00133 -0.00046 0.02248 D30 1.07240 0.00090 0.00845 -0.00243 0.00599 1.07839 D31 -2.05600 0.00058 0.00696 -0.00541 0.00155 -2.05445 D32 0.92698 -0.00048 -0.00014 0.00963 0.00952 0.93650 D33 2.93340 -0.00021 0.00362 0.00532 0.00896 2.94236 D34 3.07546 -0.00013 0.00199 0.00850 0.01051 3.08597 D35 -1.20131 0.00014 0.00575 0.00419 0.00995 -1.19136 D36 -1.09238 -0.00019 -0.00073 0.01153 0.01079 -1.08159 D37 0.91404 0.00008 0.00303 0.00722 0.01023 0.92427 D38 0.00487 0.00015 -0.00844 0.00155 -0.00688 -0.00201 D39 3.13291 0.00047 -0.00692 0.00459 -0.00233 3.13058 D40 -3.14121 -0.00005 -0.00563 0.00235 -0.00326 3.13872 D41 -0.01317 0.00027 -0.00412 0.00540 0.00129 -0.01188 D42 -0.01165 -0.00019 -0.00117 0.00030 -0.00086 -0.01251 D43 3.14137 -0.00007 -0.00136 0.00475 0.00341 -3.13841 D44 3.13484 0.00002 -0.00423 -0.00057 -0.00481 3.13003 D45 0.00468 0.00015 -0.00441 0.00388 -0.00055 0.00413 D46 3.11687 0.00026 0.00081 0.00277 0.00357 3.12044 D47 -0.00285 0.00012 -0.00002 0.00095 0.00092 -0.00194 D48 -0.00980 -0.00009 -0.00087 -0.00060 -0.00146 -0.01126 D49 -3.12953 -0.00024 -0.00169 -0.00242 -0.00410 -3.13364 D50 0.08272 -0.00011 -0.00235 -0.01696 -0.01934 0.06338 D51 -1.85211 -0.00063 -0.00517 -0.01995 -0.02511 -1.87723 Item Value Threshold Converged? Maximum Force 0.005087 0.000450 NO RMS Force 0.000743 0.000300 NO Maximum Displacement 0.032874 0.001800 NO RMS Displacement 0.008383 0.001200 NO Predicted change in Energy=-1.006186D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.255491 1.300216 0.140385 2 1 0 2.960878 0.627294 0.604337 3 6 0 1.194447 0.730960 -0.775814 4 1 0 1.239063 -0.368449 -0.913074 5 6 0 2.240821 2.636839 0.267041 6 1 0 2.942007 3.213619 0.857813 7 6 0 1.161352 3.352679 -0.473063 8 1 0 1.170283 4.449372 -0.339482 9 6 0 -0.168122 1.255046 -0.331720 10 6 0 -0.179531 2.730399 -0.165045 11 6 0 -1.206026 0.444057 -0.126530 12 1 0 -1.164963 -0.626948 -0.267730 13 6 0 -1.240953 3.452518 0.203080 14 1 0 -2.211179 3.022848 0.408167 15 1 0 -2.181601 0.793168 0.185553 16 1 0 -1.224923 4.527079 0.310413 17 8 0 1.469594 1.238410 -2.099398 18 16 0 1.453554 2.929582 -2.282356 19 8 0 0.275699 3.374243 -3.015063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079651 0.000000 3 C 1.513039 2.244068 0.000000 4 H 2.219763 2.501737 1.108843 0.000000 5 C 1.342690 2.161139 2.411393 3.380525 0.000000 6 H 2.155718 2.598785 3.447651 4.343648 1.083213 7 C 2.405423 3.439013 2.639348 3.747858 1.491789 8 H 3.365283 4.324963 3.744002 4.852334 2.190708 9 C 2.469580 3.325796 1.525936 2.225731 2.840928 10 C 2.840430 3.857093 2.501721 3.489243 2.460397 11 C 3.575802 4.234482 2.503229 2.693934 4.104138 12 H 3.947154 4.399567 2.769274 2.502525 4.747383 13 C 4.106270 5.079201 3.781043 4.689997 3.576615 14 H 4.794821 5.703274 4.272336 5.015052 4.470931 15 H 4.466198 5.162169 3.510811 3.775881 4.792032 16 H 4.749193 5.728494 4.630741 5.615545 3.947945 17 O 2.374464 3.147630 1.443982 2.010598 2.854895 18 S 3.027806 3.988177 2.677824 3.577422 2.684197 19 O 4.263569 5.277876 3.584031 4.399338 3.895854 6 7 8 9 10 6 H 0.000000 7 C 2.227398 0.000000 8 H 2.469739 1.104835 0.000000 9 C 3.863147 2.487477 3.463395 0.000000 10 C 3.320202 1.509991 2.192554 1.484782 0.000000 11 C 5.083856 3.766251 4.662054 1.333061 2.506499 12 H 5.734458 4.614253 5.588161 2.130654 3.500486 13 C 4.240625 2.497640 2.664985 2.503170 1.335511 14 H 5.176282 3.501331 3.745428 2.801186 2.131125 15 H 5.706301 4.261479 4.987846 2.129554 2.807858 16 H 4.403195 2.772609 2.483025 3.497909 2.132361 17 O 3.848968 2.685165 3.673849 2.409787 2.947433 18 S 3.486665 1.880939 2.482893 3.039553 2.681351 19 O 4.704697 2.691953 3.019092 3.447942 2.957088 11 12 13 14 15 11 C 0.000000 12 H 1.081053 0.000000 13 C 3.026665 4.107247 0.000000 14 H 2.818936 3.856478 1.080748 0.000000 15 H 1.082137 1.804369 2.820863 2.240961 0.000000 16 H 4.106379 5.186699 1.080027 1.801379 3.856541 17 O 3.417916 3.711530 4.189361 4.797936 4.330180 18 S 4.230696 4.854303 3.702866 4.547293 4.885610 19 O 4.373229 5.062892 3.558484 4.245768 4.790012 16 17 18 19 16 H 0.000000 17 O 4.887019 0.000000 18 S 4.055698 1.701116 0.000000 19 O 3.826185 2.612588 1.456683 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 0.137591 -1.906264 -0.867173 2 1 0 0.284824 -2.951737 -1.092909 3 6 0 0.455486 -1.406002 0.524936 4 1 0 0.811819 -2.184735 1.229304 5 6 0 -0.346550 -0.978738 -1.708671 6 1 0 -0.652510 -1.165120 -2.730924 7 6 0 -0.456217 0.405734 -1.164019 8 1 0 -0.847404 1.146716 -1.884143 9 6 0 1.373661 -0.192541 0.411150 10 6 0 0.853678 0.822791 -0.539269 11 6 0 2.507820 -0.095385 1.104904 12 1 0 2.851603 -0.850912 1.797484 13 6 0 1.448175 1.984972 -0.821225 14 1 0 2.375586 2.304698 -0.367684 15 1 0 3.172652 0.756157 1.042497 16 1 0 1.045046 2.710588 -1.512185 17 8 0 -0.793601 -0.980104 1.111005 18 16 0 -1.630172 0.258133 0.298162 19 8 0 -1.556489 1.517207 1.027017 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3576145 1.1202928 0.9694875 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 352.8511380113 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Exo_extra\init_exo_xtra.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.000800 0.000069 -0.006754 Ang= -0.78 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323463725149E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000898647 -0.000284396 0.000335164 2 1 -0.000077349 0.000040217 0.000215457 3 6 -0.000276576 -0.000693203 -0.000481044 4 1 -0.000018653 0.000046536 0.000282573 5 6 0.000564041 -0.000120437 -0.000078149 6 1 -0.000240987 0.000216991 -0.000053286 7 6 -0.000392373 0.000405665 -0.000526502 8 1 0.000091210 -0.000258326 0.000338106 9 6 -0.000223781 0.000509501 0.000253679 10 6 -0.000158757 0.000068795 0.000091683 11 6 -0.000390276 -0.000190795 -0.000154828 12 1 0.000015793 -0.000009106 0.000066355 13 6 0.000225565 -0.000142322 -0.000138484 14 1 0.000057260 0.000002344 -0.000002600 15 1 0.000016417 -0.000040469 0.000019862 16 1 0.000022414 -0.000083301 -0.000036045 17 8 -0.000021196 0.000301610 -0.000220819 18 16 -0.000638935 0.000501037 -0.000054549 19 8 0.000547535 -0.000270340 0.000143427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000898647 RMS 0.000298762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000813284 RMS 0.000174992 Search for a local minimum. Step number 26 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 DE= -1.03D-04 DEPred=-1.01D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 8.49D-02 DXNew= 2.1686D+00 2.5483D-01 Trust test= 1.03D+00 RLast= 8.49D-02 DXMaxT set to 1.29D+00 ITU= 1 0 1 -1 1 0 1 1 1 1 1 1 1 1 1 0 0 0 1 1 ITU= 1 1 0 0 1 0 Eigenvalues --- 0.00794 0.01023 0.01127 0.01541 0.01716 Eigenvalues --- 0.02176 0.02583 0.02800 0.02839 0.02841 Eigenvalues --- 0.02870 0.03616 0.04850 0.05126 0.05765 Eigenvalues --- 0.07029 0.08069 0.08339 0.09483 0.11737 Eigenvalues --- 0.12691 0.14506 0.15575 0.15865 0.15997 Eigenvalues --- 0.16000 0.16037 0.16097 0.18155 0.19359 Eigenvalues --- 0.21321 0.21915 0.24232 0.25217 0.28311 Eigenvalues --- 0.32827 0.34045 0.34537 0.35190 0.35520 Eigenvalues --- 0.36014 0.36040 0.36123 0.36284 0.39141 Eigenvalues --- 0.42729 0.44623 0.63683 0.65661 0.74489 Eigenvalues --- 1.16523 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 RFO step: Lambda=-6.36002385D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.00249 -0.01625 0.01376 Iteration 1 RMS(Cart)= 0.00157969 RMS(Int)= 0.00000309 Iteration 2 RMS(Cart)= 0.00000290 RMS(Int)= 0.00000168 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04024 0.00002 -0.00001 -0.00004 -0.00005 2.04019 R2 2.85923 0.00081 -0.00001 0.00240 0.00239 2.86162 R3 2.53732 0.00029 -0.00020 -0.00010 -0.00031 2.53701 R4 2.09541 -0.00008 -0.00009 -0.00015 -0.00024 2.09517 R5 2.88360 0.00048 -0.00006 0.00124 0.00118 2.88478 R6 2.72873 0.00035 0.00026 0.00035 0.00061 2.72934 R7 2.04698 -0.00007 0.00003 -0.00050 -0.00046 2.04651 R8 2.81907 0.00037 0.00006 0.00144 0.00150 2.82057 R9 2.08784 -0.00021 -0.00007 -0.00051 -0.00058 2.08725 R10 2.85347 0.00002 -0.00004 -0.00005 -0.00010 2.85337 R11 3.55446 -0.00014 0.00007 -0.00152 -0.00145 3.55301 R12 2.80583 -0.00011 -0.00012 -0.00062 -0.00074 2.80509 R13 2.51912 0.00041 -0.00004 0.00075 0.00072 2.51984 R14 2.52375 -0.00041 -0.00003 -0.00044 -0.00047 2.52328 R15 2.04289 0.00000 -0.00001 0.00006 0.00004 2.04294 R16 2.04494 -0.00002 0.00000 -0.00007 -0.00007 2.04487 R17 2.04232 -0.00005 0.00000 -0.00014 -0.00014 2.04218 R18 2.04096 -0.00009 -0.00001 -0.00022 -0.00023 2.04073 R19 3.21464 0.00010 0.00018 0.00031 0.00049 3.21513 R20 2.75273 -0.00060 0.00001 -0.00051 -0.00049 2.75224 A1 2.07589 0.00027 0.00003 0.00083 0.00085 2.07674 A2 2.19822 0.00008 -0.00004 0.00056 0.00052 2.19874 A3 2.00864 -0.00035 0.00001 -0.00128 -0.00127 2.00738 A4 2.00399 -0.00013 0.00002 -0.00152 -0.00150 2.00249 A5 1.89731 0.00017 0.00021 0.00066 0.00087 1.89818 A6 1.86419 -0.00009 -0.00024 -0.00068 -0.00092 1.86327 A7 1.99598 -0.00003 -0.00006 -0.00041 -0.00047 1.99551 A8 1.80010 0.00024 0.00013 0.00216 0.00228 1.80239 A9 1.89253 -0.00017 -0.00010 -0.00011 -0.00021 1.89232 A10 2.18272 0.00024 -0.00003 0.00134 0.00131 2.18403 A11 2.02505 0.00015 0.00010 0.00051 0.00062 2.02567 A12 2.07542 -0.00039 -0.00008 -0.00186 -0.00195 2.07347 A13 1.99378 -0.00017 0.00015 -0.00270 -0.00255 1.99123 A14 1.92156 0.00010 0.00008 0.00060 0.00068 1.92224 A15 1.83058 0.00002 -0.00002 -0.00113 -0.00115 1.82943 A16 1.97315 -0.00001 0.00004 -0.00078 -0.00075 1.97240 A17 1.91593 0.00009 -0.00015 0.00304 0.00288 1.91882 A18 1.81467 -0.00001 -0.00014 0.00143 0.00130 1.81597 A19 1.96146 -0.00009 0.00008 -0.00049 -0.00041 1.96105 A20 2.13068 0.00001 -0.00009 0.00007 -0.00002 2.13065 A21 2.19105 0.00008 0.00002 0.00042 0.00043 2.19148 A22 1.96034 0.00018 0.00001 0.00042 0.00043 1.96077 A23 2.14023 -0.00009 -0.00006 -0.00026 -0.00031 2.13992 A24 2.18257 -0.00009 0.00005 -0.00016 -0.00012 2.18245 A25 2.15680 -0.00002 0.00000 -0.00016 -0.00016 2.15664 A26 2.15321 0.00004 -0.00001 0.00037 0.00036 2.15357 A27 1.97309 -0.00002 0.00001 -0.00019 -0.00018 1.97291 A28 2.15416 -0.00001 0.00001 -0.00001 0.00001 2.15416 A29 2.15744 -0.00003 -0.00002 -0.00011 -0.00013 2.15730 A30 1.97145 0.00003 0.00001 0.00012 0.00013 1.97158 A31 2.03326 0.00008 -0.00003 0.00068 0.00064 2.03391 A32 1.69273 -0.00002 -0.00002 -0.00058 -0.00060 1.69213 A33 1.86456 0.00025 0.00009 0.00266 0.00275 1.86732 A34 1.94464 -0.00009 0.00012 -0.00178 -0.00166 1.94298 D1 -0.01606 -0.00002 0.00070 -0.00381 -0.00311 -0.01917 D2 2.24460 -0.00002 0.00082 -0.00505 -0.00423 2.24037 D3 -1.99983 -0.00019 0.00068 -0.00521 -0.00452 -2.00435 D4 3.09583 0.00010 0.00054 0.00014 0.00068 3.09651 D5 -0.92670 0.00010 0.00066 -0.00109 -0.00044 -0.92713 D6 1.11206 -0.00007 0.00052 -0.00125 -0.00073 1.11133 D7 -0.00108 -0.00001 -0.00134 0.00159 0.00024 -0.00084 D8 -3.14026 0.00014 -0.00085 0.00621 0.00536 -3.13490 D9 -3.11056 -0.00014 -0.00116 -0.00269 -0.00386 -3.11442 D10 0.03344 0.00001 -0.00067 0.00193 0.00126 0.03470 D11 0.87919 -0.00002 -0.00004 -0.00022 -0.00025 0.87893 D12 -2.26158 -0.00003 -0.00015 -0.00197 -0.00212 -2.26369 D13 -3.13892 -0.00008 0.00012 -0.00206 -0.00194 -3.14086 D14 0.00351 -0.00009 0.00001 -0.00381 -0.00380 -0.00030 D15 -1.14134 0.00009 0.00019 0.00030 0.00048 -1.14086 D16 2.00108 0.00008 0.00007 -0.00145 -0.00138 1.99970 D17 -1.04319 -0.00013 0.00001 -0.00018 -0.00017 -1.04336 D18 3.12139 -0.00006 0.00003 0.00080 0.00083 3.12222 D19 0.99873 -0.00007 0.00008 0.00018 0.00025 0.99898 D20 3.13065 -0.00018 0.00045 -0.00436 -0.00391 3.12674 D21 0.88858 -0.00010 0.00020 -0.00158 -0.00138 0.88720 D22 -1.05403 -0.00015 0.00034 -0.00292 -0.00258 -1.05661 D23 -0.00869 -0.00004 0.00091 -0.00005 0.00086 -0.00783 D24 -2.25076 0.00004 0.00066 0.00274 0.00339 -2.24737 D25 2.08982 -0.00001 0.00079 0.00140 0.00219 2.09201 D26 -0.87455 0.00000 0.00041 -0.00019 0.00022 -0.87433 D27 2.27580 0.00001 0.00034 0.00010 0.00044 2.27623 D28 -3.12786 0.00017 0.00010 0.00361 0.00371 -3.12415 D29 0.02248 0.00018 0.00003 0.00390 0.00394 0.02642 D30 1.07839 0.00007 0.00035 -0.00053 -0.00018 1.07821 D31 -2.05445 0.00008 0.00028 -0.00024 0.00004 -2.05440 D32 0.93650 0.00010 0.00002 0.00156 0.00158 0.93808 D33 2.94236 0.00007 0.00017 0.00015 0.00031 2.94267 D34 3.08597 -0.00005 0.00011 -0.00068 -0.00058 3.08539 D35 -1.19136 -0.00008 0.00025 -0.00210 -0.00184 -1.19321 D36 -1.08159 -0.00002 0.00000 0.00076 0.00076 -1.08083 D37 0.92427 -0.00005 0.00015 -0.00066 -0.00051 0.92376 D38 -0.00201 0.00007 -0.00035 0.00099 0.00064 -0.00137 D39 3.13058 0.00006 -0.00028 0.00069 0.00041 3.13099 D40 3.13872 0.00007 -0.00023 0.00281 0.00258 3.14130 D41 -0.01188 0.00007 -0.00016 0.00251 0.00235 -0.00953 D42 -0.01251 0.00006 -0.00005 0.00329 0.00324 -0.00927 D43 -3.13841 -0.00002 -0.00005 0.00084 0.00079 -3.13761 D44 3.13003 0.00005 -0.00018 0.00130 0.00112 3.13115 D45 0.00413 -0.00003 -0.00018 -0.00115 -0.00132 0.00280 D46 3.12044 0.00001 0.00004 0.00039 0.00044 3.12088 D47 -0.00194 0.00001 0.00000 0.00046 0.00047 -0.00147 D48 -0.01126 0.00001 -0.00004 0.00072 0.00068 -0.01058 D49 -3.13364 0.00002 -0.00008 0.00079 0.00071 -3.13292 D50 0.06338 0.00001 -0.00014 -0.00066 -0.00080 0.06258 D51 -1.87723 -0.00024 -0.00027 -0.00284 -0.00311 -1.88033 Item Value Threshold Converged? Maximum Force 0.000813 0.000450 NO RMS Force 0.000175 0.000300 YES Maximum Displacement 0.006563 0.001800 NO RMS Displacement 0.001579 0.001200 NO Predicted change in Energy=-8.394535D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.257419 1.300312 0.139826 2 1 0 2.960973 0.627462 0.606590 3 6 0 1.194278 0.730922 -0.775947 4 1 0 1.238951 -0.368600 -0.911259 5 6 0 2.242410 2.636917 0.264904 6 1 0 2.941003 3.215413 0.856622 7 6 0 1.160829 3.352573 -0.473895 8 1 0 1.169954 4.448478 -0.336467 9 6 0 -0.168747 1.255102 -0.331217 10 6 0 -0.179618 2.730080 -0.164659 11 6 0 -1.207381 0.443996 -0.127715 12 1 0 -1.165779 -0.627128 -0.268021 13 6 0 -1.240446 3.452247 0.204173 14 1 0 -2.210368 3.022706 0.410577 15 1 0 -2.183193 0.792703 0.183947 16 1 0 -1.224193 4.526755 0.310802 17 8 0 1.469067 1.239259 -2.099617 18 16 0 1.453559 2.930695 -2.282591 19 8 0 0.277174 3.373040 -3.018536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079623 0.000000 3 C 1.514303 2.245734 0.000000 4 H 2.219757 2.502272 1.108717 0.000000 5 C 1.342528 2.161247 2.411383 3.379855 0.000000 6 H 2.156083 2.600078 3.448046 4.343677 1.082968 7 C 2.406436 3.440087 2.639206 3.747601 1.492583 8 H 3.364578 4.324034 3.743522 4.851741 2.189421 9 C 2.471883 3.326945 1.526561 2.225864 2.842261 10 C 2.841847 3.857349 2.501579 3.488777 2.461589 11 C 3.579063 4.236513 2.504096 2.694214 4.106593 12 H 3.949640 4.401026 2.769867 2.502662 4.749079 13 C 4.107314 5.078708 3.780758 4.689399 3.577533 14 H 4.795943 5.702489 4.272204 5.014579 4.471832 15 H 4.469748 5.164143 3.511769 3.776131 4.795168 16 H 4.749820 5.727791 4.630159 5.614713 3.948535 17 O 2.374938 3.150181 1.444306 2.012551 2.853501 18 S 3.028604 3.990557 2.678844 3.579379 2.682969 19 O 4.265304 5.280390 3.584840 4.400625 3.896795 6 7 8 9 10 6 H 0.000000 7 C 2.226681 0.000000 8 H 2.465872 1.104526 0.000000 9 C 3.863201 2.487471 3.462629 0.000000 10 C 3.319162 1.509941 2.191747 1.484392 0.000000 11 C 5.085150 3.766706 4.661670 1.333441 2.506759 12 H 5.735469 4.614489 5.587675 2.130929 3.500578 13 C 4.238667 2.497166 2.663606 2.502524 1.335260 14 H 5.174235 3.500867 3.743992 2.800517 2.130838 15 H 5.707836 4.262414 4.987897 2.130070 2.808784 16 H 4.400726 2.771783 2.481335 3.497122 2.131957 17 O 3.848523 2.684041 3.673861 2.410379 2.946993 18 S 3.485428 1.880173 2.484249 3.040945 2.682004 19 O 4.705069 2.693782 3.024420 3.450535 2.960856 11 12 13 14 15 11 C 0.000000 12 H 1.081076 0.000000 13 C 3.026684 4.107292 0.000000 14 H 2.818773 3.856546 1.080673 0.000000 15 H 1.082099 1.804252 2.821764 2.241654 0.000000 16 H 4.106275 5.186613 1.079908 1.801293 3.857320 17 O 3.418218 3.712218 4.188822 4.797916 4.330482 18 S 4.231756 4.855670 3.703198 4.548184 4.886796 19 O 4.374934 5.064464 3.563047 4.250814 4.792436 16 17 18 19 16 H 0.000000 17 O 4.885836 0.000000 18 S 4.055052 1.701374 0.000000 19 O 3.830099 2.611138 1.456422 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 0.136314 -1.908513 -0.865542 2 1 0 0.286400 -2.953507 -1.091479 3 6 0 0.455819 -1.405408 0.526548 4 1 0 0.813303 -2.183852 1.230453 5 6 0 -0.348483 -0.981394 -1.706853 6 1 0 -0.652890 -1.166140 -2.729606 7 6 0 -0.455795 0.404782 -1.163891 8 1 0 -0.844151 1.143529 -1.887362 9 6 0 1.374779 -0.191917 0.411057 10 6 0 0.854708 0.821751 -0.540480 11 6 0 2.508318 -0.093322 1.106353 12 1 0 2.852273 -0.848701 1.799044 13 6 0 1.449404 1.983034 -0.824519 14 1 0 2.377424 2.302822 -0.372445 15 1 0 3.173290 0.758039 1.043625 16 1 0 1.045819 2.707832 -1.515885 17 8 0 -0.793478 -0.977816 1.111734 18 16 0 -1.630330 0.259382 0.297060 19 8 0 -1.558594 1.517291 1.027597 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3575197 1.1194200 0.9690771 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 352.8132354373 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Exo_extra\init_exo_xtra.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000591 0.000003 0.000061 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) = -0.323563667804E-01 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000106907 -0.000389753 0.000085237 2 1 -0.000052773 0.000044912 0.000027890 3 6 0.000060941 -0.000237840 -0.000184899 4 1 -0.000018366 0.000120618 0.000080855 5 6 0.000019213 0.000025557 0.000041842 6 1 -0.000016593 0.000186723 -0.000079914 7 6 -0.000057224 0.000141725 -0.000294831 8 1 0.000064818 -0.000055819 0.000137214 9 6 -0.000137207 -0.000036256 0.000078228 10 6 0.000126501 -0.000033972 0.000000820 11 6 0.000107727 0.000049535 -0.000055429 12 1 0.000012080 0.000022131 -0.000009571 13 6 -0.000038866 0.000033208 -0.000049260 14 1 0.000001060 -0.000002983 0.000001322 15 1 0.000034187 0.000002942 -0.000021482 16 1 -0.000003372 -0.000003858 -0.000003269 17 8 -0.000109221 -0.000081456 0.000094330 18 16 -0.000463273 0.000360302 -0.000035752 19 8 0.000363460 -0.000145717 0.000186668 ------------------------------------------------------------------- Cartesian Forces: Max 0.000463273 RMS 0.000139055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000432158 RMS 0.000077274 Search for a local minimum. Step number 27 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 DE= -9.99D-06 DEPred=-8.39D-06 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.73D-02 DXNew= 2.1686D+00 5.1901D-02 Trust test= 1.19D+00 RLast= 1.73D-02 DXMaxT set to 1.29D+00 ITU= 1 1 0 1 -1 1 0 1 1 1 1 1 1 1 1 1 0 0 0 1 ITU= 1 1 1 0 0 1 0 Eigenvalues --- 0.00809 0.00992 0.01200 0.01567 0.01636 Eigenvalues --- 0.02178 0.02485 0.02800 0.02839 0.02842 Eigenvalues --- 0.02892 0.03392 0.04657 0.05152 0.05700 Eigenvalues --- 0.07025 0.08023 0.08310 0.09709 0.11029 Eigenvalues --- 0.12605 0.14400 0.15360 0.15863 0.15997 Eigenvalues --- 0.16012 0.16064 0.16090 0.17679 0.19112 Eigenvalues --- 0.21227 0.21884 0.23670 0.25130 0.28104 Eigenvalues --- 0.32730 0.33986 0.34549 0.35195 0.35700 Eigenvalues --- 0.36007 0.36039 0.36130 0.36319 0.39066 Eigenvalues --- 0.43027 0.46051 0.62384 0.68146 0.74995 Eigenvalues --- 1.14571 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 RFO step: Lambda=-1.33029266D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.27293 -0.18948 -0.04039 -0.04306 Iteration 1 RMS(Cart)= 0.00135362 RMS(Int)= 0.00000319 Iteration 2 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000288 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04019 -0.00005 0.00005 -0.00032 -0.00027 2.03992 R2 2.86162 0.00009 0.00081 -0.00046 0.00035 2.86197 R3 2.53701 0.00030 -0.00031 0.00045 0.00014 2.53715 R4 2.09517 -0.00013 0.00010 -0.00066 -0.00056 2.09461 R5 2.88478 -0.00001 0.00043 -0.00020 0.00023 2.88501 R6 2.72934 -0.00006 -0.00042 0.00011 -0.00031 2.72903 R7 2.04651 0.00005 -0.00023 0.00024 0.00001 2.04652 R8 2.82057 0.00003 0.00039 0.00024 0.00063 2.82121 R9 2.08725 -0.00004 -0.00012 -0.00019 -0.00031 2.08694 R10 2.85337 -0.00005 -0.00011 -0.00011 -0.00022 2.85316 R11 3.55301 -0.00019 -0.00128 -0.00060 -0.00188 3.55113 R12 2.80509 0.00003 -0.00009 -0.00005 -0.00014 2.80495 R13 2.51984 -0.00018 0.00000 -0.00015 -0.00016 2.51968 R14 2.52328 0.00003 -0.00015 0.00016 0.00001 2.52328 R15 2.04294 -0.00002 0.00000 -0.00004 -0.00003 2.04290 R16 2.04487 -0.00004 -0.00006 -0.00007 -0.00013 2.04474 R17 2.04218 0.00000 -0.00005 0.00002 -0.00003 2.04215 R18 2.04073 0.00000 -0.00007 0.00001 -0.00007 2.04066 R19 3.21513 0.00016 0.00071 0.00110 0.00181 3.21694 R20 2.75224 -0.00043 -0.00024 -0.00037 -0.00062 2.75162 A1 2.07674 0.00008 0.00011 0.00042 0.00053 2.07727 A2 2.19874 0.00003 0.00013 -0.00004 0.00010 2.19884 A3 2.00738 -0.00012 -0.00021 -0.00040 -0.00063 2.00675 A4 2.00249 -0.00003 -0.00058 0.00006 -0.00052 2.00197 A5 1.89818 0.00003 -0.00033 0.00035 0.00001 1.89819 A6 1.86327 0.00005 0.00064 -0.00016 0.00048 1.86375 A7 1.99551 0.00001 0.00013 -0.00030 -0.00017 1.99534 A8 1.80239 0.00007 0.00063 0.00065 0.00127 1.80366 A9 1.89232 -0.00013 -0.00038 -0.00064 -0.00102 1.89130 A10 2.18403 0.00016 0.00034 0.00097 0.00131 2.18533 A11 2.02567 0.00006 0.00013 0.00062 0.00074 2.02640 A12 2.07347 -0.00022 -0.00046 -0.00158 -0.00204 2.07143 A13 1.99123 -0.00006 -0.00091 -0.00080 -0.00171 1.98953 A14 1.92224 0.00000 -0.00016 0.00014 -0.00002 1.92222 A15 1.82943 0.00005 -0.00040 0.00031 -0.00009 1.82933 A16 1.97240 0.00004 -0.00026 0.00044 0.00017 1.97257 A17 1.91882 0.00004 0.00101 0.00086 0.00187 1.92068 A18 1.81597 -0.00007 0.00092 -0.00095 -0.00003 1.81595 A19 1.96105 0.00004 -0.00021 0.00032 0.00010 1.96115 A20 2.13065 -0.00008 0.00013 -0.00051 -0.00037 2.13028 A21 2.19148 0.00004 0.00008 0.00018 0.00027 2.19175 A22 1.96077 0.00003 0.00021 0.00009 0.00029 1.96106 A23 2.13992 -0.00002 -0.00011 -0.00002 -0.00013 2.13979 A24 2.18245 -0.00002 -0.00010 -0.00007 -0.00017 2.18229 A25 2.15664 -0.00001 -0.00011 -0.00002 -0.00013 2.15651 A26 2.15357 -0.00001 0.00011 -0.00008 0.00002 2.15359 A27 1.97291 0.00002 0.00000 0.00010 0.00010 1.97301 A28 2.15416 -0.00001 -0.00003 -0.00002 -0.00006 2.15411 A29 2.15730 0.00001 0.00002 0.00002 0.00004 2.15734 A30 1.97158 0.00000 0.00001 0.00000 0.00001 1.97159 A31 2.03391 0.00003 0.00010 0.00028 0.00037 2.03427 A32 1.69213 0.00001 -0.00007 -0.00025 -0.00033 1.69180 A33 1.86732 0.00004 0.00097 0.00035 0.00132 1.86864 A34 1.94298 0.00000 -0.00102 0.00036 -0.00066 1.94232 D1 -0.01917 0.00002 -0.00158 0.00136 -0.00023 -0.01939 D2 2.24037 0.00003 -0.00217 0.00130 -0.00087 2.23950 D3 -2.00435 -0.00009 -0.00244 0.00064 -0.00181 -2.00616 D4 3.09651 0.00002 -0.00052 0.00039 -0.00014 3.09637 D5 -0.92713 0.00003 -0.00111 0.00033 -0.00079 -0.92792 D6 1.11133 -0.00009 -0.00138 -0.00033 -0.00172 1.10960 D7 -0.00084 0.00002 0.00139 0.00142 0.00281 0.00198 D8 -3.13490 0.00002 0.00246 -0.00085 0.00161 -3.13329 D9 -3.11442 0.00002 0.00025 0.00247 0.00271 -3.11170 D10 0.03470 0.00002 0.00132 0.00019 0.00151 0.03621 D11 0.87893 0.00001 -0.00001 0.00008 0.00007 0.87900 D12 -2.26369 -0.00001 -0.00047 -0.00155 -0.00202 -2.26572 D13 -3.14086 0.00000 -0.00099 0.00022 -0.00077 3.14156 D14 -0.00030 -0.00002 -0.00145 -0.00141 -0.00286 -0.00316 D15 -1.14086 0.00000 -0.00038 0.00043 0.00005 -1.14081 D16 1.99970 -0.00001 -0.00085 -0.00120 -0.00204 1.99766 D17 -1.04336 0.00000 0.00149 -0.00096 0.00053 -1.04283 D18 3.12222 -0.00003 0.00155 -0.00127 0.00028 3.12250 D19 0.99898 -0.00001 0.00125 -0.00096 0.00028 0.99926 D20 3.12674 -0.00005 -0.00187 -0.00080 -0.00267 3.12407 D21 0.88720 -0.00005 -0.00062 -0.00087 -0.00148 0.88572 D22 -1.05661 0.00000 -0.00141 0.00001 -0.00140 -1.05801 D23 -0.00783 -0.00004 -0.00087 -0.00294 -0.00381 -0.01164 D24 -2.24737 -0.00005 0.00038 -0.00300 -0.00262 -2.24999 D25 2.09201 0.00000 -0.00041 -0.00213 -0.00254 2.08947 D26 -0.87433 0.00001 -0.00054 0.00111 0.00058 -0.87375 D27 2.27623 0.00002 -0.00066 0.00228 0.00162 2.27785 D28 -3.12415 0.00006 0.00105 0.00173 0.00278 -3.12137 D29 0.02642 0.00008 0.00093 0.00289 0.00381 0.03023 D30 1.07821 0.00003 -0.00060 0.00106 0.00045 1.07866 D31 -2.05440 0.00005 -0.00073 0.00222 0.00149 -2.05292 D32 0.93808 -0.00002 0.00124 -0.00116 0.00008 0.93816 D33 2.94267 0.00000 0.00038 -0.00077 -0.00040 2.94228 D34 3.08539 -0.00004 0.00047 -0.00146 -0.00099 3.08440 D35 -1.19321 -0.00003 -0.00039 -0.00107 -0.00147 -1.19467 D36 -1.08083 -0.00001 0.00120 -0.00104 0.00016 -1.08067 D37 0.92376 0.00001 0.00034 -0.00066 -0.00032 0.92344 D38 -0.00137 0.00003 0.00065 -0.00034 0.00031 -0.00106 D39 3.13099 0.00001 0.00078 -0.00154 -0.00076 3.13023 D40 3.14130 0.00004 0.00114 0.00136 0.00249 -3.13940 D41 -0.00953 0.00003 0.00126 0.00016 0.00143 -0.00810 D42 -0.00927 0.00000 0.00096 0.00038 0.00134 -0.00793 D43 -3.13761 0.00002 0.00067 0.00098 0.00165 -3.13596 D44 3.13115 -0.00002 0.00043 -0.00147 -0.00104 3.13011 D45 0.00280 0.00000 0.00014 -0.00087 -0.00073 0.00207 D46 3.12088 -0.00001 0.00032 -0.00077 -0.00045 3.12043 D47 -0.00147 -0.00001 0.00021 -0.00057 -0.00036 -0.00183 D48 -0.01058 0.00001 0.00017 0.00054 0.00072 -0.00986 D49 -3.13292 0.00001 0.00006 0.00074 0.00080 -3.13212 D50 0.06258 -0.00001 -0.00154 0.00107 -0.00047 0.06212 D51 -1.88033 -0.00006 -0.00230 0.00070 -0.00160 -1.88193 Item Value Threshold Converged? Maximum Force 0.000432 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.006910 0.001800 NO RMS Displacement 0.001354 0.001200 NO Predicted change in Energy=-2.295480D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.257972 1.299844 0.140434 2 1 0 2.961132 0.627373 0.608004 3 6 0 1.194416 0.730460 -0.775167 4 1 0 1.238894 -0.368900 -0.909425 5 6 0 2.243191 2.636662 0.264057 6 1 0 2.942589 3.217060 0.852965 7 6 0 1.160785 3.352671 -0.473868 8 1 0 1.170675 4.448088 -0.333947 9 6 0 -0.168538 1.255008 -0.330238 10 6 0 -0.179266 2.729941 -0.163961 11 6 0 -1.207563 0.444035 -0.128754 12 1 0 -1.165874 -0.626971 -0.269799 13 6 0 -1.240312 3.452158 0.204160 14 1 0 -2.210153 3.022521 0.410667 15 1 0 -2.183746 0.792717 0.181526 16 1 0 -1.224357 4.526716 0.309966 17 8 0 1.467726 1.239174 -2.098821 18 16 0 1.452199 2.931559 -2.281920 19 8 0 0.276122 3.372816 -3.018364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079478 0.000000 3 C 1.514488 2.246124 0.000000 4 H 2.219331 2.502250 1.108421 0.000000 5 C 1.342603 2.161245 2.411124 3.379212 0.000000 6 H 2.156877 2.601313 3.448203 4.343697 1.082974 7 C 2.407339 3.440777 2.639678 3.747786 1.492918 8 H 3.364326 4.323294 3.743794 4.851722 2.188416 9 C 2.472143 3.327019 1.526681 2.225623 2.842286 10 C 2.842176 3.857308 2.501699 3.488512 2.461747 11 C 3.579777 4.237269 2.503875 2.693597 4.107263 12 H 3.950143 4.401829 2.769293 2.501726 4.749528 13 C 4.107859 5.078842 3.780823 4.689032 3.578186 14 H 4.796330 5.702444 4.272099 5.014011 4.472432 15 H 4.470764 5.165171 3.511569 3.775447 4.796323 16 H 4.750585 5.728178 4.630284 5.614408 3.949468 17 O 2.375380 3.151422 1.444143 2.013188 2.852632 18 S 3.029779 3.992218 2.679849 3.580819 2.682281 19 O 4.266491 5.281788 3.585700 4.401703 3.896867 6 7 8 9 10 6 H 0.000000 7 C 2.225691 0.000000 8 H 2.462493 1.104362 0.000000 9 C 3.863771 2.487553 3.462552 0.000000 10 C 3.319248 1.509825 2.191635 1.484315 0.000000 11 C 5.086964 3.766740 4.661605 1.333359 2.506791 12 H 5.737302 4.614383 5.587468 2.130768 3.500493 13 C 4.239443 2.496975 2.663511 2.502349 1.335263 14 H 5.175347 3.500660 3.743886 2.800220 2.130798 15 H 5.710305 4.262486 4.987944 2.129948 2.808939 16 H 4.401532 2.771584 2.481326 3.496955 2.131952 17 O 3.847115 2.683570 3.674255 2.409460 2.945955 18 S 3.482855 1.879178 2.484697 3.040835 2.681059 19 O 4.703350 2.693974 3.026968 3.450921 2.961128 11 12 13 14 15 11 C 0.000000 12 H 1.081058 0.000000 13 C 3.026666 4.107246 0.000000 14 H 2.818643 3.856468 1.080659 0.000000 15 H 1.082029 1.804237 2.821915 2.241702 0.000000 16 H 4.106220 5.186525 1.079873 1.801260 3.857418 17 O 3.416223 3.709941 4.187420 4.796315 4.328112 18 S 4.230630 4.854489 3.701518 4.546550 4.885009 19 O 4.373663 5.062831 3.562377 4.250002 4.790319 16 17 18 19 16 H 0.000000 17 O 4.884413 0.000000 18 S 4.052944 1.702331 0.000000 19 O 3.828930 2.611112 1.456096 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 0.137920 -1.910236 -0.864008 2 1 0 0.289725 -2.954893 -1.089664 3 6 0 0.458198 -1.405083 0.527364 4 1 0 0.817884 -2.182337 1.230995 5 6 0 -0.349804 -0.984282 -1.705029 6 1 0 -0.657881 -1.169099 -2.726677 7 6 0 -0.457483 0.402950 -1.163922 8 1 0 -0.845927 1.139141 -1.889697 9 6 0 1.375513 -0.190415 0.409597 10 6 0 0.853253 0.821582 -0.542400 11 6 0 2.508320 -0.088979 1.105517 12 1 0 2.853121 -0.843072 1.799161 13 6 0 1.445973 1.983627 -0.827468 14 1 0 2.373989 2.304863 -0.376449 15 1 0 3.171552 0.763636 1.042614 16 1 0 1.040627 2.707633 -1.518579 17 8 0 -0.790416 -0.977157 1.113360 18 16 0 -1.629857 0.258899 0.297618 19 8 0 -1.559172 1.516752 1.027703 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3571686 1.1197907 0.9692547 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 352.8197115834 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Exo_extra\init_exo_xtra.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000552 -0.000404 -0.000528 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323586979196E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008624 -0.000072827 -0.000030180 2 1 -0.000011414 0.000005833 0.000011399 3 6 0.000022537 0.000026497 -0.000004703 4 1 0.000000539 0.000019145 -0.000032119 5 6 0.000014068 0.000044314 -0.000037630 6 1 0.000005895 0.000040897 0.000028320 7 6 0.000071089 -0.000066766 -0.000022742 8 1 0.000002749 0.000063159 0.000027521 9 6 -0.000044274 -0.000044179 -0.000005618 10 6 0.000013651 -0.000020279 0.000024141 11 6 0.000032644 0.000008418 -0.000024156 12 1 0.000002800 0.000002685 0.000002109 13 6 -0.000051011 0.000031091 -0.000031785 14 1 -0.000009641 -0.000004576 0.000009342 15 1 0.000001522 0.000004511 0.000008243 16 1 -0.000002133 0.000012303 0.000008477 17 8 -0.000021540 0.000030782 0.000041301 18 16 -0.000161726 -0.000021483 -0.000070857 19 8 0.000142870 -0.000059525 0.000098937 ------------------------------------------------------------------- Cartesian Forces: Max 0.000161726 RMS 0.000044038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000183473 RMS 0.000026215 Search for a local minimum. Step number 28 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 DE= -2.33D-06 DEPred=-2.30D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.28D-02 DXNew= 2.1686D+00 3.8278D-02 Trust test= 1.02D+00 RLast= 1.28D-02 DXMaxT set to 1.29D+00 ITU= 1 1 1 0 1 -1 1 0 1 1 1 1 1 1 1 1 1 0 0 0 ITU= 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00805 0.01016 0.01189 0.01500 0.01633 Eigenvalues --- 0.02177 0.02474 0.02802 0.02839 0.02848 Eigenvalues --- 0.02892 0.03424 0.04693 0.05202 0.05675 Eigenvalues --- 0.07014 0.08044 0.08400 0.09738 0.11012 Eigenvalues --- 0.12589 0.14277 0.15307 0.15883 0.15997 Eigenvalues --- 0.16008 0.16066 0.16108 0.17731 0.19737 Eigenvalues --- 0.21242 0.22050 0.23500 0.25066 0.28230 Eigenvalues --- 0.32763 0.34033 0.34558 0.35251 0.35923 Eigenvalues --- 0.36016 0.36050 0.36132 0.36487 0.39225 Eigenvalues --- 0.43039 0.45180 0.61777 0.68106 0.74142 Eigenvalues --- 1.12472 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-1.11315127D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02909 -0.01247 -0.03013 0.01276 0.00075 Iteration 1 RMS(Cart)= 0.00033023 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03992 -0.00001 -0.00001 -0.00004 -0.00006 2.03986 R2 2.86197 0.00000 0.00003 0.00003 0.00006 2.86203 R3 2.53715 0.00006 0.00012 -0.00006 0.00005 2.53720 R4 2.09461 -0.00002 -0.00001 -0.00003 -0.00004 2.09457 R5 2.88501 0.00000 0.00003 0.00000 0.00003 2.88504 R6 2.72903 -0.00006 -0.00002 -0.00018 -0.00020 2.72883 R7 2.04652 0.00004 -0.00001 0.00010 0.00009 2.04662 R8 2.82121 -0.00002 0.00002 -0.00013 -0.00011 2.82110 R9 2.08694 0.00007 0.00001 0.00017 0.00018 2.08712 R10 2.85316 0.00004 0.00002 0.00006 0.00009 2.85324 R11 3.55113 -0.00002 0.00002 -0.00003 -0.00001 3.55112 R12 2.80495 0.00002 0.00002 0.00005 0.00007 2.80502 R13 2.51968 -0.00004 0.00005 -0.00015 -0.00009 2.51959 R14 2.52328 0.00007 0.00001 0.00006 0.00007 2.52335 R15 2.04290 0.00000 0.00001 -0.00002 -0.00001 2.04289 R16 2.04474 0.00000 0.00000 -0.00001 0.00000 2.04473 R17 2.04215 0.00001 0.00000 0.00003 0.00002 2.04217 R18 2.04066 0.00001 0.00000 0.00003 0.00002 2.04069 R19 3.21694 -0.00006 -0.00010 -0.00028 -0.00038 3.21656 R20 2.75162 -0.00018 -0.00002 -0.00016 -0.00017 2.75145 A1 2.07727 0.00001 0.00004 0.00004 0.00007 2.07734 A2 2.19884 0.00000 0.00003 -0.00005 -0.00002 2.19882 A3 2.00675 0.00000 -0.00006 0.00002 -0.00005 2.00670 A4 2.00197 0.00000 -0.00002 0.00009 0.00007 2.00203 A5 1.89819 0.00002 0.00001 0.00010 0.00012 1.89831 A6 1.86375 0.00001 -0.00004 0.00008 0.00004 1.86379 A7 1.99534 -0.00001 -0.00003 0.00006 0.00003 1.99537 A8 1.80366 -0.00001 0.00002 -0.00022 -0.00020 1.80346 A9 1.89130 -0.00001 0.00006 -0.00015 -0.00009 1.89121 A10 2.18533 0.00003 0.00007 0.00022 0.00029 2.18563 A11 2.02640 -0.00002 -0.00001 -0.00002 -0.00003 2.02637 A12 2.07143 -0.00001 -0.00007 -0.00020 -0.00027 2.07116 A13 1.98953 -0.00002 -0.00012 -0.00009 -0.00021 1.98932 A14 1.92222 0.00003 0.00003 0.00022 0.00025 1.92246 A15 1.82933 0.00000 0.00000 0.00001 0.00001 1.82934 A16 1.97257 -0.00001 -0.00001 -0.00005 -0.00006 1.97251 A17 1.92068 0.00002 0.00013 0.00018 0.00031 1.92100 A18 1.81595 -0.00003 -0.00001 -0.00028 -0.00029 1.81565 A19 1.96115 0.00000 -0.00002 -0.00004 -0.00006 1.96109 A20 2.13028 -0.00001 0.00001 -0.00004 -0.00003 2.13025 A21 2.19175 0.00001 0.00001 0.00008 0.00009 2.19184 A22 1.96106 -0.00001 0.00000 -0.00004 -0.00004 1.96102 A23 2.13979 0.00001 0.00002 0.00001 0.00003 2.13982 A24 2.18229 0.00000 -0.00002 0.00002 0.00000 2.18229 A25 2.15651 0.00000 0.00000 -0.00001 -0.00001 2.15651 A26 2.15359 0.00000 0.00001 -0.00004 -0.00003 2.15356 A27 1.97301 0.00000 -0.00001 0.00005 0.00004 1.97305 A28 2.15411 0.00000 0.00000 -0.00001 -0.00001 2.15409 A29 2.15734 0.00000 0.00000 0.00002 0.00002 2.15737 A30 1.97159 0.00000 0.00000 0.00000 0.00000 1.97159 A31 2.03427 0.00001 0.00005 -0.00002 0.00003 2.03430 A32 1.69180 0.00002 -0.00003 0.00008 0.00005 1.69186 A33 1.86864 -0.00001 0.00001 -0.00009 -0.00007 1.86857 A34 1.94232 0.00000 -0.00001 0.00001 0.00000 1.94232 D1 -0.01939 -0.00002 -0.00024 -0.00040 -0.00064 -0.02004 D2 2.23950 0.00000 -0.00028 -0.00016 -0.00044 2.23906 D3 -2.00616 -0.00001 -0.00023 -0.00024 -0.00047 -2.00663 D4 3.09637 -0.00002 -0.00011 -0.00023 -0.00034 3.09603 D5 -0.92792 0.00000 -0.00015 0.00002 -0.00014 -0.92806 D6 1.10960 -0.00001 -0.00010 -0.00006 -0.00016 1.10944 D7 0.00198 0.00000 0.00044 -0.00052 -0.00008 0.00190 D8 -3.13329 0.00000 0.00034 0.00025 0.00059 -3.13270 D9 -3.11170 0.00000 0.00030 -0.00071 -0.00041 -3.11211 D10 0.03621 0.00001 0.00020 0.00007 0.00026 0.03647 D11 0.87900 0.00000 0.00000 -0.00002 -0.00001 0.87899 D12 -2.26572 0.00000 -0.00005 -0.00016 -0.00021 -2.26593 D13 3.14156 0.00002 -0.00004 0.00025 0.00021 -3.14142 D14 -0.00316 0.00001 -0.00009 0.00010 0.00001 -0.00315 D15 -1.14081 -0.00001 0.00001 -0.00009 -0.00008 -1.14089 D16 1.99766 -0.00002 -0.00004 -0.00024 -0.00028 1.99738 D17 -1.04283 0.00000 -0.00022 0.00006 -0.00016 -1.04299 D18 3.12250 0.00000 -0.00019 0.00003 -0.00016 3.12234 D19 0.99926 0.00002 -0.00020 0.00015 -0.00004 0.99922 D20 3.12407 0.00000 -0.00021 -0.00011 -0.00032 3.12375 D21 0.88572 -0.00001 -0.00011 -0.00016 -0.00027 0.88544 D22 -1.05801 0.00002 -0.00012 0.00007 -0.00005 -1.05806 D23 -0.01164 0.00000 -0.00031 0.00061 0.00030 -0.01133 D24 -2.24999 0.00000 -0.00021 0.00056 0.00035 -2.24964 D25 2.08947 0.00002 -0.00021 0.00079 0.00057 2.09004 D26 -0.87375 0.00000 -0.00006 0.00018 0.00012 -0.87363 D27 2.27785 0.00001 0.00003 0.00076 0.00079 2.27864 D28 -3.12137 0.00000 0.00009 0.00016 0.00025 -3.12112 D29 0.03023 0.00001 0.00018 0.00073 0.00092 0.03115 D30 1.07866 -0.00001 -0.00005 0.00014 0.00009 1.07875 D31 -2.05292 0.00000 0.00004 0.00072 0.00076 -2.05216 D32 0.93816 0.00001 -0.00010 -0.00001 -0.00011 0.93805 D33 2.94228 0.00000 -0.00012 0.00001 -0.00011 2.94216 D34 3.08440 0.00000 -0.00018 -0.00001 -0.00019 3.08421 D35 -1.19467 0.00000 -0.00020 0.00001 -0.00019 -1.19486 D36 -1.08067 -0.00001 -0.00013 -0.00014 -0.00027 -1.08094 D37 0.92344 -0.00001 -0.00015 -0.00012 -0.00027 0.92317 D38 -0.00106 0.00000 0.00009 -0.00014 -0.00004 -0.00111 D39 3.13023 -0.00001 0.00000 -0.00073 -0.00073 3.12950 D40 -3.13940 0.00000 0.00015 0.00002 0.00016 -3.13923 D41 -0.00810 -0.00001 0.00005 -0.00058 -0.00052 -0.00863 D42 -0.00793 0.00000 0.00010 0.00011 0.00021 -0.00772 D43 -3.13596 0.00000 0.00001 -0.00008 -0.00007 -3.13603 D44 3.13011 0.00000 0.00004 -0.00006 -0.00001 3.13010 D45 0.00207 -0.00001 -0.00005 -0.00025 -0.00029 0.00178 D46 3.12043 0.00000 -0.00005 -0.00007 -0.00012 3.12031 D47 -0.00183 -0.00001 -0.00002 -0.00053 -0.00054 -0.00238 D48 -0.00986 0.00001 0.00005 0.00059 0.00064 -0.00923 D49 -3.13212 0.00000 0.00009 0.00012 0.00021 -3.13191 D50 0.06212 0.00001 0.00023 0.00000 0.00023 0.06234 D51 -1.88193 0.00001 0.00023 0.00005 0.00028 -1.88165 Item Value Threshold Converged? Maximum Force 0.000183 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.001339 0.001800 YES RMS Displacement 0.000330 0.001200 YES Predicted change in Energy=-1.351887D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0795 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5145 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3426 -DE/DX = 0.0001 ! ! R4 R(3,4) 1.1084 -DE/DX = 0.0 ! ! R5 R(3,9) 1.5267 -DE/DX = 0.0 ! ! R6 R(3,17) 1.4441 -DE/DX = -0.0001 ! ! R7 R(5,6) 1.083 -DE/DX = 0.0 ! ! R8 R(5,7) 1.4929 -DE/DX = 0.0 ! ! R9 R(7,8) 1.1044 -DE/DX = 0.0001 ! ! R10 R(7,10) 1.5098 -DE/DX = 0.0 ! ! R11 R(7,18) 1.8792 -DE/DX = 0.0 ! ! R12 R(9,10) 1.4843 -DE/DX = 0.0 ! ! R13 R(9,11) 1.3334 -DE/DX = 0.0 ! ! R14 R(10,13) 1.3353 -DE/DX = 0.0001 ! ! R15 R(11,12) 1.0811 -DE/DX = 0.0 ! ! R16 R(11,15) 1.082 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0807 -DE/DX = 0.0 ! ! R18 R(13,16) 1.0799 -DE/DX = 0.0 ! ! R19 R(17,18) 1.7023 -DE/DX = -0.0001 ! ! R20 R(18,19) 1.4561 -DE/DX = -0.0002 ! ! A1 A(2,1,3) 119.0188 -DE/DX = 0.0 ! ! A2 A(2,1,5) 125.9843 -DE/DX = 0.0 ! ! A3 A(3,1,5) 114.9782 -DE/DX = 0.0 ! ! A4 A(1,3,4) 114.7042 -DE/DX = 0.0 ! ! A5 A(1,3,9) 108.7583 -DE/DX = 0.0 ! ! A6 A(1,3,17) 106.785 -DE/DX = 0.0 ! ! A7 A(4,3,9) 114.3244 -DE/DX = 0.0 ! ! A8 A(4,3,17) 103.3422 -DE/DX = 0.0 ! ! A9 A(9,3,17) 108.3636 -DE/DX = 0.0 ! ! A10 A(1,5,6) 125.2104 -DE/DX = 0.0 ! ! A11 A(1,5,7) 116.1043 -DE/DX = 0.0 ! ! A12 A(6,5,7) 118.6843 -DE/DX = 0.0 ! ! A13 A(5,7,8) 113.9915 -DE/DX = 0.0 ! ! A14 A(5,7,10) 110.1349 -DE/DX = 0.0 ! ! A15 A(5,7,18) 104.813 -DE/DX = 0.0 ! ! A16 A(8,7,10) 113.02 -DE/DX = 0.0 ! ! A17 A(8,7,18) 110.0471 -DE/DX = 0.0 ! ! A18 A(10,7,18) 104.046 -DE/DX = 0.0 ! ! A19 A(3,9,10) 112.3656 -DE/DX = 0.0 ! ! A20 A(3,9,11) 122.056 -DE/DX = 0.0 ! ! A21 A(10,9,11) 125.5782 -DE/DX = 0.0 ! ! A22 A(7,10,9) 112.3607 -DE/DX = 0.0 ! ! A23 A(7,10,13) 122.6008 -DE/DX = 0.0 ! ! A24 A(9,10,13) 125.0358 -DE/DX = 0.0 ! ! A25 A(9,11,12) 123.5591 -DE/DX = 0.0 ! ! A26 A(9,11,15) 123.3918 -DE/DX = 0.0 ! ! A27 A(12,11,15) 113.0451 -DE/DX = 0.0 ! ! A28 A(10,13,14) 123.4214 -DE/DX = 0.0 ! ! A29 A(10,13,16) 123.6067 -DE/DX = 0.0 ! ! A30 A(14,13,16) 112.9638 -DE/DX = 0.0 ! ! A31 A(3,17,18) 116.5552 -DE/DX = 0.0 ! ! A32 A(7,18,17) 96.9332 -DE/DX = 0.0 ! ! A33 A(7,18,19) 107.0652 -DE/DX = 0.0 ! ! A34 A(17,18,19) 111.2868 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -1.1112 -DE/DX = 0.0 ! ! D2 D(2,1,3,9) 128.3139 -DE/DX = 0.0 ! ! D3 D(2,1,3,17) -114.9447 -DE/DX = 0.0 ! ! D4 D(5,1,3,4) 177.409 -DE/DX = 0.0 ! ! D5 D(5,1,3,9) -53.1659 -DE/DX = 0.0 ! ! D6 D(5,1,3,17) 63.5755 -DE/DX = 0.0 ! ! D7 D(2,1,5,6) 0.1132 -DE/DX = 0.0 ! ! D8 D(2,1,5,7) -179.5246 -DE/DX = 0.0 ! ! D9 D(3,1,5,6) -178.2875 -DE/DX = 0.0 ! ! D10 D(3,1,5,7) 2.0747 -DE/DX = 0.0 ! ! D11 D(1,3,9,10) 50.3633 -DE/DX = 0.0 ! ! D12 D(1,3,9,11) -129.816 -DE/DX = 0.0 ! ! D13 D(4,3,9,10) -180.0018 -DE/DX = 0.0 ! ! D14 D(4,3,9,11) -0.181 -DE/DX = 0.0 ! ! D15 D(17,3,9,10) -65.3635 -DE/DX = 0.0 ! ! D16 D(17,3,9,11) 114.4572 -DE/DX = 0.0 ! ! D17 D(1,3,17,18) -59.7497 -DE/DX = 0.0 ! ! D18 D(4,3,17,18) 178.9062 -DE/DX = 0.0 ! ! D19 D(9,3,17,18) 57.2533 -DE/DX = 0.0 ! ! D20 D(1,5,7,8) 178.9959 -DE/DX = 0.0 ! ! D21 D(1,5,7,10) 50.7479 -DE/DX = 0.0 ! ! D22 D(1,5,7,18) -60.6194 -DE/DX = 0.0 ! ! D23 D(6,5,7,8) -0.6668 -DE/DX = 0.0 ! ! D24 D(6,5,7,10) -128.9148 -DE/DX = 0.0 ! ! D25 D(6,5,7,18) 119.7179 -DE/DX = 0.0 ! ! D26 D(5,7,10,9) -50.0624 -DE/DX = 0.0 ! ! D27 D(5,7,10,13) 130.5111 -DE/DX = 0.0 ! ! D28 D(8,7,10,9) -178.8414 -DE/DX = 0.0 ! ! D29 D(8,7,10,13) 1.7321 -DE/DX = 0.0 ! ! D30 D(18,7,10,9) 61.8029 -DE/DX = 0.0 ! ! D31 D(18,7,10,13) -117.6236 -DE/DX = 0.0 ! ! D32 D(5,7,18,17) 53.7528 -DE/DX = 0.0 ! ! D33 D(5,7,18,19) 168.58 -DE/DX = 0.0 ! ! D34 D(8,7,18,17) 176.7231 -DE/DX = 0.0 ! ! D35 D(8,7,18,19) -68.4497 -DE/DX = 0.0 ! ! D36 D(10,7,18,17) -61.918 -DE/DX = 0.0 ! ! D37 D(10,7,18,19) 52.9091 -DE/DX = 0.0 ! ! D38 D(3,9,10,7) -0.0609 -DE/DX = 0.0 ! ! D39 D(3,9,10,13) 179.349 -DE/DX = 0.0 ! ! D40 D(11,9,10,7) -179.8742 -DE/DX = 0.0 ! ! D41 D(11,9,10,13) -0.4643 -DE/DX = 0.0 ! ! D42 D(3,9,11,12) -0.4541 -DE/DX = 0.0 ! ! D43 D(3,9,11,15) -179.6774 -DE/DX = 0.0 ! ! D44 D(10,9,11,12) 179.3421 -DE/DX = 0.0 ! ! D45 D(10,9,11,15) 0.1188 -DE/DX = 0.0 ! ! D46 D(7,10,13,14) 178.7872 -DE/DX = 0.0 ! ! D47 D(7,10,13,16) -0.105 -DE/DX = 0.0 ! ! D48 D(9,10,13,14) -0.565 -DE/DX = 0.0 ! ! D49 D(9,10,13,16) -179.4572 -DE/DX = 0.0 ! ! D50 D(3,17,18,7) 3.559 -DE/DX = 0.0 ! ! D51 D(3,17,18,19) -107.8267 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.257972 1.299844 0.140434 2 1 0 2.961132 0.627373 0.608004 3 6 0 1.194416 0.730460 -0.775167 4 1 0 1.238894 -0.368900 -0.909425 5 6 0 2.243191 2.636662 0.264057 6 1 0 2.942589 3.217060 0.852965 7 6 0 1.160785 3.352671 -0.473868 8 1 0 1.170675 4.448088 -0.333947 9 6 0 -0.168538 1.255008 -0.330238 10 6 0 -0.179266 2.729941 -0.163961 11 6 0 -1.207563 0.444035 -0.128754 12 1 0 -1.165874 -0.626971 -0.269799 13 6 0 -1.240312 3.452158 0.204160 14 1 0 -2.210153 3.022521 0.410667 15 1 0 -2.183746 0.792717 0.181526 16 1 0 -1.224357 4.526716 0.309966 17 8 0 1.467726 1.239174 -2.098821 18 16 0 1.452199 2.931559 -2.281920 19 8 0 0.276122 3.372816 -3.018364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079478 0.000000 3 C 1.514488 2.246124 0.000000 4 H 2.219331 2.502250 1.108421 0.000000 5 C 1.342603 2.161245 2.411124 3.379212 0.000000 6 H 2.156877 2.601313 3.448203 4.343697 1.082974 7 C 2.407339 3.440777 2.639678 3.747786 1.492918 8 H 3.364326 4.323294 3.743794 4.851722 2.188416 9 C 2.472143 3.327019 1.526681 2.225623 2.842286 10 C 2.842176 3.857308 2.501699 3.488512 2.461747 11 C 3.579777 4.237269 2.503875 2.693597 4.107263 12 H 3.950143 4.401829 2.769293 2.501726 4.749528 13 C 4.107859 5.078842 3.780823 4.689032 3.578186 14 H 4.796330 5.702444 4.272099 5.014011 4.472432 15 H 4.470764 5.165171 3.511569 3.775447 4.796323 16 H 4.750585 5.728178 4.630284 5.614408 3.949468 17 O 2.375380 3.151422 1.444143 2.013188 2.852632 18 S 3.029779 3.992218 2.679849 3.580819 2.682281 19 O 4.266491 5.281788 3.585700 4.401703 3.896867 6 7 8 9 10 6 H 0.000000 7 C 2.225691 0.000000 8 H 2.462493 1.104362 0.000000 9 C 3.863771 2.487553 3.462552 0.000000 10 C 3.319248 1.509825 2.191635 1.484315 0.000000 11 C 5.086964 3.766740 4.661605 1.333359 2.506791 12 H 5.737302 4.614383 5.587468 2.130768 3.500493 13 C 4.239443 2.496975 2.663511 2.502349 1.335263 14 H 5.175347 3.500660 3.743886 2.800220 2.130798 15 H 5.710305 4.262486 4.987944 2.129948 2.808939 16 H 4.401532 2.771584 2.481326 3.496955 2.131952 17 O 3.847115 2.683570 3.674255 2.409460 2.945955 18 S 3.482855 1.879178 2.484697 3.040835 2.681059 19 O 4.703350 2.693974 3.026968 3.450921 2.961128 11 12 13 14 15 11 C 0.000000 12 H 1.081058 0.000000 13 C 3.026666 4.107246 0.000000 14 H 2.818643 3.856468 1.080659 0.000000 15 H 1.082029 1.804237 2.821915 2.241702 0.000000 16 H 4.106220 5.186525 1.079873 1.801260 3.857418 17 O 3.416223 3.709941 4.187420 4.796315 4.328112 18 S 4.230630 4.854489 3.701518 4.546550 4.885009 19 O 4.373663 5.062831 3.562377 4.250002 4.790319 16 17 18 19 16 H 0.000000 17 O 4.884413 0.000000 18 S 4.052944 1.702331 0.000000 19 O 3.828930 2.611112 1.456096 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 0.137920 -1.910236 -0.864008 2 1 0 0.289725 -2.954893 -1.089664 3 6 0 0.458198 -1.405083 0.527364 4 1 0 0.817884 -2.182337 1.230995 5 6 0 -0.349804 -0.984282 -1.705029 6 1 0 -0.657881 -1.169099 -2.726677 7 6 0 -0.457483 0.402950 -1.163922 8 1 0 -0.845927 1.139141 -1.889697 9 6 0 1.375513 -0.190415 0.409597 10 6 0 0.853253 0.821582 -0.542400 11 6 0 2.508320 -0.088979 1.105517 12 1 0 2.853121 -0.843072 1.799161 13 6 0 1.445973 1.983627 -0.827468 14 1 0 2.373989 2.304863 -0.376449 15 1 0 3.171552 0.763636 1.042614 16 1 0 1.040627 2.707633 -1.518579 17 8 0 -0.790416 -0.977157 1.113360 18 16 0 -1.629857 0.258899 0.297618 19 8 0 -1.559172 1.516752 1.027703 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3571686 1.1197907 0.9692547 ********************************************************************** 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 -- -1.17302 -1.11261 -1.03893 -1.01205 -0.98347 Alpha occ. eigenvalues -- -0.90310 -0.86575 -0.79887 -0.78181 -0.71132 Alpha occ. eigenvalues -- -0.64588 -0.63744 -0.61306 -0.59769 -0.55692 Alpha occ. eigenvalues -- -0.54779 -0.52785 -0.51913 -0.50481 -0.49429 Alpha occ. eigenvalues -- -0.47265 -0.46709 -0.45290 -0.43334 -0.40920 Alpha occ. eigenvalues -- -0.39722 -0.38790 -0.36011 -0.32189 Alpha virt. eigenvalues -- -0.00887 -0.00175 0.01786 0.03443 0.04159 Alpha virt. eigenvalues -- 0.06331 0.11374 0.11654 0.12695 0.13546 Alpha virt. eigenvalues -- 0.13603 0.14833 0.18332 0.18881 0.20154 Alpha virt. eigenvalues -- 0.20265 0.20380 0.20425 0.20692 0.20974 Alpha virt. eigenvalues -- 0.21181 0.21347 0.22115 0.22384 0.22808 Alpha virt. eigenvalues -- 0.23216 0.23515 0.26755 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17302 -1.11261 -1.03893 -1.01205 -0.98347 1 1 C 1S 0.17511 -0.27794 0.00520 0.27666 -0.30048 2 1PX -0.01774 0.01201 -0.01517 -0.06682 -0.02348 3 1PY 0.08770 -0.09789 -0.02359 0.08502 -0.02180 4 1PZ 0.02632 -0.03714 0.06067 -0.12407 -0.02400 5 2 H 1S 0.04194 -0.08235 0.00596 0.09549 -0.12747 6 3 C 1S 0.22368 -0.33379 0.13932 -0.14202 -0.26708 7 1PX -0.06390 0.04627 -0.18648 -0.03322 -0.13130 8 1PY 0.07657 -0.04935 -0.00381 -0.08520 0.04352 9 1PZ -0.03639 0.04559 0.08110 -0.13523 0.07866 10 4 H 1S 0.05783 -0.11213 0.05495 -0.08318 -0.13194 11 5 C 1S 0.19230 -0.24188 -0.09622 0.42526 -0.11829 12 1PX 0.01445 -0.03861 -0.01888 0.01308 -0.04355 13 1PY 0.03303 0.01122 -0.05254 -0.00778 0.12828 14 1PZ 0.08737 -0.08986 -0.00060 0.06070 -0.04405 15 6 H 1S 0.04970 -0.06934 -0.03821 0.16655 -0.03887 16 7 C 1S 0.28111 -0.14200 -0.20770 0.26616 0.19877 17 1PX 0.00427 -0.07517 -0.09096 -0.02404 0.04857 18 1PY -0.04029 0.08371 -0.03694 -0.11072 0.09275 19 1PZ 0.09233 0.01378 0.00229 -0.05642 0.02589 20 8 H 1S 0.08811 -0.03191 -0.09531 0.10512 0.10473 21 9 C 1S 0.17661 -0.24548 -0.24581 -0.37356 -0.20975 22 1PX -0.07435 0.05246 -0.06652 -0.10886 -0.06529 23 1PY -0.00747 0.03885 -0.10357 -0.02022 0.14307 24 1PZ -0.03182 0.02210 0.04875 -0.09216 -0.09309 25 10 C 1S 0.20721 -0.17605 -0.39845 -0.10745 0.30605 26 1PX -0.06403 -0.00081 -0.04211 -0.13482 -0.01770 27 1PY -0.05384 0.06562 -0.04454 -0.02501 0.15536 28 1PZ 0.01197 -0.01193 0.01107 -0.10163 -0.08510 29 11 C 1S 0.04784 -0.10519 -0.19739 -0.38441 -0.23531 30 1PX -0.03655 0.05626 0.05586 0.10646 0.06227 31 1PY -0.00323 0.01246 -0.02159 0.00541 0.05220 32 1PZ -0.01950 0.03238 0.05841 0.06067 0.02001 33 12 H 1S 0.01495 -0.03801 -0.05848 -0.14598 -0.11139 34 13 C 1S 0.06496 -0.06315 -0.30890 -0.12946 0.34996 35 1PX -0.02943 0.01302 0.04977 -0.01605 -0.06933 36 1PY -0.04176 0.04181 0.11159 0.04104 -0.07941 37 1PZ 0.00971 -0.00962 -0.02893 -0.04088 0.00376 38 14 H 1S 0.01771 -0.02299 -0.11718 -0.07409 0.11956 39 15 H 1S 0.01420 -0.03213 -0.08919 -0.14877 -0.06596 40 16 H 1S 0.02279 -0.01774 -0.11021 -0.03088 0.14822 41 17 O 1S 0.30086 -0.21498 0.60732 -0.26010 0.34584 42 1PX 0.03904 -0.12731 0.06908 -0.07626 -0.07490 43 1PY 0.09013 0.06139 0.01322 -0.00358 0.07360 44 1PZ -0.11813 0.08185 -0.09938 0.00180 -0.02980 45 18 S 1S 0.52340 0.27583 0.06822 0.03637 0.07429 46 1PX 0.16430 -0.03645 0.04429 0.00564 0.08408 47 1PY 0.11583 0.25312 -0.13548 0.00450 -0.14258 48 1PZ 0.07549 0.14163 0.08485 -0.10360 -0.03360 49 1D 0 -0.00728 -0.00593 -0.00681 0.00882 0.00344 50 1D+1 -0.00534 0.00458 0.01418 -0.01370 0.00085 51 1D-1 0.03228 0.04499 -0.01442 0.00069 -0.03591 52 1D+2 -0.03501 -0.04618 -0.00455 0.00588 0.01426 53 1D-2 -0.01161 0.00744 -0.01860 0.00313 -0.01024 54 19 O 1S 0.39581 0.50388 -0.06010 -0.05327 -0.24207 55 1PX 0.01743 -0.01571 0.00394 0.00011 0.02209 56 1PY -0.20253 -0.19124 -0.00579 0.01459 0.03558 57 1PZ -0.11912 -0.11211 0.02587 -0.01015 0.02484 6 7 8 9 10 O O O O O Eigenvalues -- -0.90310 -0.86575 -0.79887 -0.78181 -0.71132 1 1 C 1S 0.24513 0.25706 0.20431 0.09811 0.25381 2 1PX 0.04520 -0.09331 0.03747 0.03824 0.04285 3 1PY -0.05215 -0.00849 -0.04215 -0.10115 -0.18162 4 1PZ 0.10922 -0.22497 0.01631 0.16437 0.06082 5 2 H 1S 0.13063 0.14151 0.11734 0.08668 0.22421 6 3 C 1S 0.29058 -0.27985 -0.07820 0.18773 -0.12152 7 1PX -0.05517 -0.08624 0.09389 0.02381 -0.15180 8 1PY -0.10886 -0.05098 0.04027 -0.19320 -0.17682 9 1PZ -0.03301 -0.04358 -0.22735 -0.01314 -0.11075 10 4 H 1S 0.14402 -0.12947 -0.11494 0.16647 -0.05008 11 5 C 1S -0.12142 0.29851 -0.19085 -0.15816 -0.23647 12 1PX 0.06765 0.02295 0.07368 -0.05036 0.09727 13 1PY -0.14766 -0.21891 -0.18220 0.02651 -0.05545 14 1PZ 0.03696 -0.03189 0.12950 0.05559 0.15017 15 6 H 1S -0.06989 0.17015 -0.15509 -0.09674 -0.21102 16 7 C 1S -0.25448 -0.25331 -0.25990 0.11383 0.14313 17 1PX 0.09744 -0.02562 0.00982 -0.20737 0.15389 18 1PY 0.07332 -0.09292 -0.00761 0.09521 0.20604 19 1PZ 0.00910 -0.07617 0.23579 0.02915 0.08252 20 8 H 1S -0.10496 -0.11193 -0.21346 0.12154 0.08072 21 9 C 1S -0.13215 -0.09588 0.13894 -0.23066 -0.18989 22 1PX -0.15576 0.21692 -0.08130 0.10638 0.08218 23 1PY -0.04139 0.10664 0.07009 -0.15828 0.15113 24 1PZ -0.09487 0.06639 -0.12692 0.15692 -0.06370 25 10 C 1S 0.13911 -0.08718 0.10111 -0.23434 0.21431 26 1PX 0.10288 0.17607 0.08184 -0.05763 -0.15824 27 1PY 0.16694 0.16022 -0.08160 0.21387 -0.01218 28 1PZ -0.03955 -0.00584 0.14285 -0.11804 -0.08632 29 11 C 1S -0.34266 0.26873 -0.15565 0.18052 0.19702 30 1PX 0.02577 0.05547 -0.06122 0.10996 0.19192 31 1PY 0.00343 0.04795 0.02979 -0.05138 0.06709 32 1PZ 0.01154 0.00387 -0.06932 0.10097 0.07683 33 12 H 1S -0.14965 0.11620 -0.12194 0.16320 0.13556 34 13 C 1S 0.35759 0.25553 -0.04405 0.23140 -0.22783 35 1PX -0.01895 0.05857 0.02284 0.01693 -0.15239 36 1PY -0.02908 0.02639 -0.05065 0.15029 -0.18526 37 1PZ 0.00140 0.01495 0.05672 -0.06249 0.01152 38 14 H 1S 0.14683 0.15803 -0.00965 0.13280 -0.20942 39 15 H 1S -0.14243 0.16724 -0.07957 0.10319 0.18458 40 16 H 1S 0.15744 0.11006 -0.06692 0.18573 -0.15580 41 17 O 1S -0.03105 0.24665 -0.15875 -0.17757 0.10958 42 1PX 0.16297 -0.16529 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32 1PZ 1.03413 33 12 H 1S 0.84309 34 13 C 1S 1.12037 35 1PX 1.10694 36 1PY 1.04206 37 1PZ 1.09085 38 14 H 1S 0.83723 39 15 H 1S 0.83930 40 16 H 1S 0.83918 41 17 O 1S 1.88045 42 1PX 1.42547 43 1PY 1.61697 44 1PZ 1.64949 45 18 S 1S 1.85374 46 1PX 1.03401 47 1PY 0.76797 48 1PZ 0.80305 49 1D 0 0.06489 50 1D+1 0.05181 51 1D-1 0.06992 52 1D+2 0.08314 53 1D-2 0.09414 54 19 O 1S 1.88311 55 1PX 1.73953 56 1PY 1.41162 57 1PZ 1.61846 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.250161 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.835798 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.843430 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.851087 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.095702 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850334 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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0.000000 8 H 0.000000 0.821092 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.047224 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.912162 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.311669 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843089 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.360220 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.837227 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839299 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839185 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.572373 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.822675 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 H 0.000000 3 C 0.000000 4 H 0.000000 5 C 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.652723 Mulliken charges: 1 1 C -0.250161 2 H 0.164202 3 C 0.156570 4 H 0.148913 5 C -0.095702 6 H 0.149666 7 C -0.414552 8 H 0.178908 9 C -0.047224 10 C 0.087838 11 C -0.311669 12 H 0.156911 13 C -0.360220 14 H 0.162773 15 H 0.160701 16 H 0.160815 17 O -0.572373 18 S 1.177325 19 O -0.652723 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.085959 3 C 0.305483 5 C 0.053964 7 C -0.235644 9 C -0.047224 10 C 0.087838 11 C 0.005943 13 C -0.036631 17 O -0.572373 18 S 1.177325 19 O -0.652723 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7564 Y= -1.5150 Z= -3.5043 Tot= 3.8920 N-N= 3.528197115834D+02 E-N=-6.337116442267D+02 KE=-3.453630431334D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173020 -0.998983 2 O -1.112610 -0.981291 3 O -1.038926 -0.956359 4 O -1.012053 -1.000978 5 O -0.983470 -0.945956 6 O -0.903105 -0.878576 7 O -0.865752 -0.847378 8 O -0.798875 -0.728239 9 O -0.781808 -0.749500 10 O -0.711319 -0.715813 11 O -0.645876 -0.621791 12 O -0.637438 -0.550935 13 O -0.613060 -0.595457 14 O -0.597690 -0.544798 15 O -0.556915 -0.514847 16 O -0.547791 -0.455873 17 O -0.527848 -0.491448 18 O -0.519128 -0.510224 19 O -0.504812 -0.471719 20 O -0.494288 -0.421021 21 O -0.472654 -0.400813 22 O -0.467092 -0.398076 23 O -0.452899 -0.421623 24 O -0.433342 -0.421698 25 O -0.409200 -0.345626 26 O -0.397225 -0.289668 27 O -0.387904 -0.366367 28 O -0.360110 -0.364152 29 O -0.321887 -0.278940 30 V -0.008869 -0.212655 31 V -0.001752 -0.250509 32 V 0.017862 -0.190067 33 V 0.034434 -0.194943 34 V 0.041592 -0.142542 35 V 0.063312 -0.236849 36 V 0.113735 -0.216498 37 V 0.116536 -0.147296 38 V 0.126952 -0.230013 39 V 0.135457 -0.201814 40 V 0.136028 -0.215777 41 V 0.148333 -0.241115 42 V 0.183319 -0.237985 43 V 0.188805 -0.256820 44 V 0.201544 -0.211958 45 V 0.202647 -0.185596 46 V 0.203805 -0.171240 47 V 0.204247 -0.196619 48 V 0.206915 -0.170224 49 V 0.209744 -0.163138 50 V 0.211809 -0.216279 51 V 0.213471 -0.224256 52 V 0.221151 -0.246244 53 V 0.223836 -0.241896 54 V 0.228082 -0.129222 55 V 0.232163 -0.122368 56 V 0.235150 -0.246830 57 V 0.267546 -0.036107 Total kinetic energy from orbitals=-3.453630431334D+01 1|1| IMPERIAL COLLEGE-CHWS-271|FOpt|RPM6|ZDO|C8H8O2S1|JH6215|15-Dec-20 17|0||# opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=full||Title Card Required||0,1|C,2.2579721262,1.2998443028,0.1404 33878|H,2.9611324323,0.6273730683,0.6080035241|C,1.1944158751,0.730460 2644,-0.7751665413|H,1.2388943815,-0.3689000153,-0.909425461|C,2.24319 06098,2.6366617043,0.2640569928|H,2.9425888431,3.2170602418,0.85296526 08|C,1.1607849282,3.3526705153,-0.4738679062|H,1.1706746389,4.44808820 54,-0.3339466708|C,-0.1685377803,1.2550076298,-0.3302375706|C,-0.17926 64431,2.7299412881,-0.1639614197|C,-1.2075630071,0.4440354543,-0.12875 35819|H,-1.1658736056,-0.6269707187,-0.2697990024|C,-1.2403120311,3.45 21581656,0.2041600717|H,-2.2101525702,3.0225209656,0.4106667224|H,-2.1 837460765,0.79271721,0.1815264692|H,-1.2243566891,4.5267163342,0.30996 59269|O,1.4677258361,1.2391742471,-2.098820605|S,1.4521992652,2.931558 779,-2.281919846|O,0.2761217867,3.3728159481,-3.0183642009||Version=EM 64W-G09RevD.01|State=1-A|HF=-0.0323587|RMSD=4.362e-009|RMSF=4.404e-005 |Dipole=0.7331911,0.2316188,1.3241774|PG=C01 [X(C8H8O2S1)]||@ NO SCIENCE HAS EVER MADE MORE RAPID PROGRESS IN A SHORTER TIME THAN CHEMISTRY. -- MARTIN HEINRICH KLOPROTH, 1791 (FIRST PROFESSOR OF CHEMISTRY AT THE UNIVERSITY OF BERLIN) Job cpu time: 0 days 0 hours 0 minutes 45.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 18:47:16 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Exo_extra\init_exo_xtra.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.2579721262,1.2998443028,0.140433878 H,0,2.9611324323,0.6273730683,0.6080035241 C,0,1.1944158751,0.7304602644,-0.7751665413 H,0,1.2388943815,-0.3689000153,-0.909425461 C,0,2.2431906098,2.6366617043,0.2640569928 H,0,2.9425888431,3.2170602418,0.8529652608 C,0,1.1607849282,3.3526705153,-0.4738679062 H,0,1.1706746389,4.4480882054,-0.3339466708 C,0,-0.1685377803,1.2550076298,-0.3302375706 C,0,-0.1792664431,2.7299412881,-0.1639614197 C,0,-1.2075630071,0.4440354543,-0.1287535819 H,0,-1.1658736056,-0.6269707187,-0.2697990024 C,0,-1.2403120311,3.4521581656,0.2041600717 H,0,-2.2101525702,3.0225209656,0.4106667224 H,0,-2.1837460765,0.79271721,0.1815264692 H,0,-1.2243566891,4.5267163342,0.3099659269 O,0,1.4677258361,1.2391742471,-2.098820605 S,0,1.4521992652,2.931558779,-2.281919846 O,0,0.2761217867,3.3728159481,-3.0183642009 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0795 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5145 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3426 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.1084 calculate D2E/DX2 analytically ! ! R5 R(3,9) 1.5267 calculate D2E/DX2 analytically ! ! R6 R(3,17) 1.4441 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.083 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.4929 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.1044 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.5098 calculate D2E/DX2 analytically ! ! R11 R(7,18) 1.8792 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.4843 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.3334 calculate D2E/DX2 analytically ! ! R14 R(10,13) 1.3353 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0811 calculate D2E/DX2 analytically ! ! R16 R(11,15) 1.082 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0807 calculate D2E/DX2 analytically ! ! R18 R(13,16) 1.0799 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.7023 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.4561 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.0188 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 125.9843 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 114.9782 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 114.7042 calculate D2E/DX2 analytically ! ! A5 A(1,3,9) 108.7583 calculate D2E/DX2 analytically ! ! A6 A(1,3,17) 106.785 calculate D2E/DX2 analytically ! ! A7 A(4,3,9) 114.3244 calculate D2E/DX2 analytically ! ! A8 A(4,3,17) 103.3422 calculate D2E/DX2 analytically ! ! A9 A(9,3,17) 108.3636 calculate D2E/DX2 analytically ! ! A10 A(1,5,6) 125.2104 calculate D2E/DX2 analytically ! ! A11 A(1,5,7) 116.1043 calculate D2E/DX2 analytically ! ! A12 A(6,5,7) 118.6843 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 113.9915 calculate D2E/DX2 analytically ! ! A14 A(5,7,10) 110.1349 calculate D2E/DX2 analytically ! ! A15 A(5,7,18) 104.813 calculate D2E/DX2 analytically ! ! A16 A(8,7,10) 113.02 calculate D2E/DX2 analytically ! ! A17 A(8,7,18) 110.0471 calculate D2E/DX2 analytically ! ! A18 A(10,7,18) 104.046 calculate D2E/DX2 analytically ! ! A19 A(3,9,10) 112.3656 calculate D2E/DX2 analytically ! ! A20 A(3,9,11) 122.056 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 125.5782 calculate D2E/DX2 analytically ! ! A22 A(7,10,9) 112.3607 calculate D2E/DX2 analytically ! ! A23 A(7,10,13) 122.6008 calculate D2E/DX2 analytically ! ! A24 A(9,10,13) 125.0358 calculate D2E/DX2 analytically ! ! A25 A(9,11,12) 123.5591 calculate D2E/DX2 analytically ! ! A26 A(9,11,15) 123.3918 calculate D2E/DX2 analytically ! ! A27 A(12,11,15) 113.0451 calculate D2E/DX2 analytically ! ! A28 A(10,13,14) 123.4214 calculate D2E/DX2 analytically ! ! A29 A(10,13,16) 123.6067 calculate D2E/DX2 analytically ! ! A30 A(14,13,16) 112.9638 calculate D2E/DX2 analytically ! ! A31 A(3,17,18) 116.5552 calculate D2E/DX2 analytically ! ! A32 A(7,18,17) 96.9332 calculate D2E/DX2 analytically ! ! A33 A(7,18,19) 107.0652 calculate D2E/DX2 analytically ! ! A34 A(17,18,19) 111.2868 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -1.1112 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,9) 128.3139 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,17) -114.9447 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,4) 177.409 calculate D2E/DX2 analytically ! ! D5 D(5,1,3,9) -53.1659 calculate D2E/DX2 analytically ! ! D6 D(5,1,3,17) 63.5755 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,6) 0.1132 calculate D2E/DX2 analytically ! ! D8 D(2,1,5,7) -179.5246 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,6) -178.2875 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,7) 2.0747 calculate D2E/DX2 analytically ! ! D11 D(1,3,9,10) 50.3633 calculate D2E/DX2 analytically ! ! D12 D(1,3,9,11) -129.816 calculate D2E/DX2 analytically ! ! D13 D(4,3,9,10) 179.9982 calculate D2E/DX2 analytically ! ! D14 D(4,3,9,11) -0.181 calculate D2E/DX2 analytically ! ! D15 D(17,3,9,10) -65.3635 calculate D2E/DX2 analytically ! ! D16 D(17,3,9,11) 114.4572 calculate D2E/DX2 analytically ! ! D17 D(1,3,17,18) -59.7497 calculate D2E/DX2 analytically ! ! D18 D(4,3,17,18) 178.9062 calculate D2E/DX2 analytically ! ! D19 D(9,3,17,18) 57.2533 calculate D2E/DX2 analytically ! ! D20 D(1,5,7,8) 178.9959 calculate D2E/DX2 analytically ! ! D21 D(1,5,7,10) 50.7479 calculate D2E/DX2 analytically ! ! D22 D(1,5,7,18) -60.6194 calculate D2E/DX2 analytically ! ! D23 D(6,5,7,8) -0.6668 calculate D2E/DX2 analytically ! ! D24 D(6,5,7,10) -128.9148 calculate D2E/DX2 analytically ! ! D25 D(6,5,7,18) 119.7179 calculate D2E/DX2 analytically ! ! D26 D(5,7,10,9) -50.0624 calculate D2E/DX2 analytically ! ! D27 D(5,7,10,13) 130.5111 calculate D2E/DX2 analytically ! ! D28 D(8,7,10,9) -178.8414 calculate D2E/DX2 analytically ! ! D29 D(8,7,10,13) 1.7321 calculate D2E/DX2 analytically ! ! D30 D(18,7,10,9) 61.8029 calculate D2E/DX2 analytically ! ! D31 D(18,7,10,13) -117.6236 calculate D2E/DX2 analytically ! ! D32 D(5,7,18,17) 53.7528 calculate D2E/DX2 analytically ! ! D33 D(5,7,18,19) 168.58 calculate D2E/DX2 analytically ! ! D34 D(8,7,18,17) 176.7231 calculate D2E/DX2 analytically ! ! D35 D(8,7,18,19) -68.4497 calculate D2E/DX2 analytically ! ! D36 D(10,7,18,17) -61.918 calculate D2E/DX2 analytically ! ! D37 D(10,7,18,19) 52.9091 calculate D2E/DX2 analytically ! ! D38 D(3,9,10,7) -0.0609 calculate D2E/DX2 analytically ! ! D39 D(3,9,10,13) 179.349 calculate D2E/DX2 analytically ! ! D40 D(11,9,10,7) -179.8742 calculate D2E/DX2 analytically ! ! D41 D(11,9,10,13) -0.4643 calculate D2E/DX2 analytically ! ! D42 D(3,9,11,12) -0.4541 calculate D2E/DX2 analytically ! ! D43 D(3,9,11,15) -179.6774 calculate D2E/DX2 analytically ! ! D44 D(10,9,11,12) 179.3421 calculate D2E/DX2 analytically ! ! D45 D(10,9,11,15) 0.1188 calculate D2E/DX2 analytically ! ! D46 D(7,10,13,14) 178.7872 calculate D2E/DX2 analytically ! ! D47 D(7,10,13,16) -0.105 calculate D2E/DX2 analytically ! ! D48 D(9,10,13,14) -0.565 calculate D2E/DX2 analytically ! ! D49 D(9,10,13,16) -179.4572 calculate D2E/DX2 analytically ! ! D50 D(3,17,18,7) 3.559 calculate D2E/DX2 analytically ! ! D51 D(3,17,18,19) -107.8267 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 2.257972 1.299844 0.140434 2 1 0 2.961132 0.627373 0.608004 3 6 0 1.194416 0.730460 -0.775167 4 1 0 1.238894 -0.368900 -0.909425 5 6 0 2.243191 2.636662 0.264057 6 1 0 2.942589 3.217060 0.852965 7 6 0 1.160785 3.352671 -0.473868 8 1 0 1.170675 4.448088 -0.333947 9 6 0 -0.168538 1.255008 -0.330238 10 6 0 -0.179266 2.729941 -0.163961 11 6 0 -1.207563 0.444035 -0.128754 12 1 0 -1.165874 -0.626971 -0.269799 13 6 0 -1.240312 3.452158 0.204160 14 1 0 -2.210153 3.022521 0.410667 15 1 0 -2.183746 0.792717 0.181526 16 1 0 -1.224357 4.526716 0.309966 17 8 0 1.467726 1.239174 -2.098821 18 16 0 1.452199 2.931559 -2.281920 19 8 0 0.276122 3.372816 -3.018364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079478 0.000000 3 C 1.514488 2.246124 0.000000 4 H 2.219331 2.502250 1.108421 0.000000 5 C 1.342603 2.161245 2.411124 3.379212 0.000000 6 H 2.156877 2.601313 3.448203 4.343697 1.082974 7 C 2.407339 3.440777 2.639678 3.747786 1.492918 8 H 3.364326 4.323294 3.743794 4.851722 2.188416 9 C 2.472143 3.327019 1.526681 2.225623 2.842286 10 C 2.842176 3.857308 2.501699 3.488512 2.461747 11 C 3.579777 4.237269 2.503875 2.693597 4.107263 12 H 3.950143 4.401829 2.769293 2.501726 4.749528 13 C 4.107859 5.078842 3.780823 4.689032 3.578186 14 H 4.796330 5.702444 4.272099 5.014011 4.472432 15 H 4.470764 5.165171 3.511569 3.775447 4.796323 16 H 4.750585 5.728178 4.630284 5.614408 3.949468 17 O 2.375380 3.151422 1.444143 2.013188 2.852632 18 S 3.029779 3.992218 2.679849 3.580819 2.682281 19 O 4.266491 5.281788 3.585700 4.401703 3.896867 6 7 8 9 10 6 H 0.000000 7 C 2.225691 0.000000 8 H 2.462493 1.104362 0.000000 9 C 3.863771 2.487553 3.462552 0.000000 10 C 3.319248 1.509825 2.191635 1.484315 0.000000 11 C 5.086964 3.766740 4.661605 1.333359 2.506791 12 H 5.737302 4.614383 5.587468 2.130768 3.500493 13 C 4.239443 2.496975 2.663511 2.502349 1.335263 14 H 5.175347 3.500660 3.743886 2.800220 2.130798 15 H 5.710305 4.262486 4.987944 2.129948 2.808939 16 H 4.401532 2.771584 2.481326 3.496955 2.131952 17 O 3.847115 2.683570 3.674255 2.409460 2.945955 18 S 3.482855 1.879178 2.484697 3.040835 2.681059 19 O 4.703350 2.693974 3.026968 3.450921 2.961128 11 12 13 14 15 11 C 0.000000 12 H 1.081058 0.000000 13 C 3.026666 4.107246 0.000000 14 H 2.818643 3.856468 1.080659 0.000000 15 H 1.082029 1.804237 2.821915 2.241702 0.000000 16 H 4.106220 5.186525 1.079873 1.801260 3.857418 17 O 3.416223 3.709941 4.187420 4.796315 4.328112 18 S 4.230630 4.854489 3.701518 4.546550 4.885009 19 O 4.373663 5.062831 3.562377 4.250002 4.790319 16 17 18 19 16 H 0.000000 17 O 4.884413 0.000000 18 S 4.052944 1.702331 0.000000 19 O 3.828930 2.611112 1.456096 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 0.137920 -1.910236 -0.864008 2 1 0 0.289725 -2.954893 -1.089664 3 6 0 0.458198 -1.405083 0.527364 4 1 0 0.817884 -2.182337 1.230995 5 6 0 -0.349804 -0.984282 -1.705029 6 1 0 -0.657881 -1.169099 -2.726677 7 6 0 -0.457483 0.402950 -1.163922 8 1 0 -0.845927 1.139141 -1.889697 9 6 0 1.375513 -0.190415 0.409597 10 6 0 0.853253 0.821582 -0.542400 11 6 0 2.508320 -0.088979 1.105517 12 1 0 2.853121 -0.843072 1.799161 13 6 0 1.445973 1.983627 -0.827468 14 1 0 2.373989 2.304863 -0.376449 15 1 0 3.171552 0.763636 1.042614 16 1 0 1.040627 2.707633 -1.518579 17 8 0 -0.790416 -0.977157 1.113360 18 16 0 -1.629857 0.258899 0.297618 19 8 0 -1.559172 1.516752 1.027703 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3571686 1.1197907 0.9692547 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.260630565753 -3.609823458800 -1.632739223466 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 H2 Shell 2 S 6 bf 5 - 5 0.547501001461 -5.583938929613 -2.059166444411 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 C3 Shell 3 SP 6 bf 6 - 9 0.865868229944 -2.655221560046 0.996572844536 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 H4 Shell 4 S 6 bf 10 - 10 1.545577451798 -4.124019863581 2.326244173754 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 C5 Shell 5 SP 6 bf 11 - 14 -0.661034504665 -1.860023527635 -3.222038028361 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 H6 Shell 6 S 6 bf 15 - 15 -1.243215161192 -2.209277311609 -5.152672964238 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 16 - 19 -0.864518027409 0.761464473858 -2.199493086824 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -1.598570680416 2.152664268148 -3.571009221852 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 C9 Shell 9 SP 6 bf 21 - 24 2.599343709825 -0.359832602934 0.774025310881 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 C10 Shell 10 SP 6 bf 25 - 28 1.612414065299 1.552565365063 -1.024987190886 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 29 - 32 4.740038155344 -0.168146277330 2.089123696260 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 33 - 33 5.391617769427 -1.593175748090 3.399920651817 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 C13 Shell 13 SP 6 bf 34 - 37 2.732492507137 3.748511476484 -1.563687365428 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 H14 Shell 14 S 6 bf 38 - 38 4.486188536946 4.355559523617 -0.711386124435 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 H15 Shell 15 S 6 bf 39 - 39 5.993364547074 1.443063246885 1.970254920089 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 1.966499115263 5.116684766478 -2.869697679933 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 -1.493669432078 -1.846558839353 2.103945853065 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 -3.079983979319 0.489248330372 0.562416265152 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 -2.946408957751 2.866246768087 1.942077985249 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 352.8197115834 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Exo_extra\init_exo_xtra.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) = -0.323586979219E-01 A.U. after 2 cycles NFock= 1 Conv=0.70D-09 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.46D-01 Max=1.95D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.42D-02 Max=5.48D-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=8.05D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.56D-04 Max=1.74D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=6.92D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=1.82D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=5.52D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=1.08D-06 Max=8.81D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.78D-07 Max=1.34D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=4.61D-08 Max=3.98D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.13D-09 Max=6.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 93.03 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 -- -1.17302 -1.11261 -1.03893 -1.01205 -0.98347 Alpha occ. eigenvalues -- -0.90310 -0.86575 -0.79887 -0.78181 -0.71132 Alpha occ. eigenvalues -- -0.64588 -0.63744 -0.61306 -0.59769 -0.55692 Alpha occ. eigenvalues -- -0.54779 -0.52785 -0.51913 -0.50481 -0.49429 Alpha occ. eigenvalues -- -0.47265 -0.46709 -0.45290 -0.43334 -0.40920 Alpha occ. eigenvalues -- -0.39722 -0.38790 -0.36011 -0.32189 Alpha virt. eigenvalues -- -0.00887 -0.00175 0.01786 0.03443 0.04159 Alpha virt. eigenvalues -- 0.06331 0.11374 0.11654 0.12695 0.13546 Alpha virt. eigenvalues -- 0.13603 0.14833 0.18332 0.18881 0.20154 Alpha virt. eigenvalues -- 0.20265 0.20380 0.20425 0.20692 0.20974 Alpha virt. eigenvalues -- 0.21181 0.21347 0.22115 0.22384 0.22808 Alpha virt. eigenvalues -- 0.23216 0.23515 0.26755 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17302 -1.11261 -1.03893 -1.01205 -0.98347 1 1 C 1S 0.17511 -0.27794 0.00520 0.27666 -0.30048 2 1PX -0.01774 0.01201 -0.01517 -0.06682 -0.02348 3 1PY 0.08770 -0.09789 -0.02359 0.08502 -0.02180 4 1PZ 0.02632 -0.03714 0.06067 -0.12407 -0.02400 5 2 H 1S 0.04194 -0.08235 0.00596 0.09549 -0.12747 6 3 C 1S 0.22368 -0.33379 0.13932 -0.14202 -0.26708 7 1PX -0.06390 0.04627 -0.18648 -0.03322 -0.13130 8 1PY 0.07657 -0.04935 -0.00381 -0.08520 0.04352 9 1PZ -0.03639 0.04559 0.08110 -0.13523 0.07866 10 4 H 1S 0.05783 -0.11213 0.05495 -0.08318 -0.13194 11 5 C 1S 0.19230 -0.24188 -0.09622 0.42526 -0.11829 12 1PX 0.01445 -0.03861 -0.01888 0.01308 -0.04355 13 1PY 0.03303 0.01122 -0.05254 -0.00778 0.12828 14 1PZ 0.08737 -0.08986 -0.00060 0.06070 -0.04405 15 6 H 1S 0.04970 -0.06934 -0.03821 0.16655 -0.03887 16 7 C 1S 0.28111 -0.14200 -0.20770 0.26616 0.19877 17 1PX 0.00427 -0.07517 -0.09096 -0.02404 0.04857 18 1PY -0.04029 0.08371 -0.03694 -0.11072 0.09275 19 1PZ 0.09233 0.01378 0.00229 -0.05642 0.02589 20 8 H 1S 0.08811 -0.03191 -0.09531 0.10512 0.10473 21 9 C 1S 0.17661 -0.24548 -0.24581 -0.37356 -0.20975 22 1PX -0.07435 0.05246 -0.06652 -0.10886 -0.06529 23 1PY -0.00747 0.03885 -0.10357 -0.02022 0.14307 24 1PZ -0.03182 0.02210 0.04875 -0.09216 -0.09309 25 10 C 1S 0.20721 -0.17605 -0.39845 -0.10745 0.30605 26 1PX -0.06403 -0.00081 -0.04211 -0.13482 -0.01770 27 1PY -0.05384 0.06562 -0.04454 -0.02501 0.15536 28 1PZ 0.01197 -0.01193 0.01107 -0.10163 -0.08510 29 11 C 1S 0.04784 -0.10519 -0.19739 -0.38441 -0.23531 30 1PX -0.03655 0.05626 0.05586 0.10646 0.06227 31 1PY -0.00323 0.01246 -0.02159 0.00541 0.05220 32 1PZ -0.01950 0.03238 0.05841 0.06067 0.02001 33 12 H 1S 0.01495 -0.03801 -0.05848 -0.14598 -0.11139 34 13 C 1S 0.06496 -0.06315 -0.30890 -0.12946 0.34996 35 1PX -0.02943 0.01302 0.04977 -0.01605 -0.06933 36 1PY -0.04176 0.04181 0.11159 0.04104 -0.07941 37 1PZ 0.00971 -0.00962 -0.02893 -0.04088 0.00376 38 14 H 1S 0.01771 -0.02299 -0.11718 -0.07409 0.11956 39 15 H 1S 0.01420 -0.03213 -0.08919 -0.14877 -0.06596 40 16 H 1S 0.02279 -0.01774 -0.11021 -0.03088 0.14822 41 17 O 1S 0.30086 -0.21498 0.60732 -0.26010 0.34584 42 1PX 0.03904 -0.12731 0.06908 -0.07626 -0.07490 43 1PY 0.09013 0.06139 0.01322 -0.00358 0.07360 44 1PZ -0.11813 0.08185 -0.09938 0.00180 -0.02980 45 18 S 1S 0.52340 0.27583 0.06822 0.03637 0.07429 46 1PX 0.16430 -0.03645 0.04429 0.00564 0.08408 47 1PY 0.11583 0.25312 -0.13548 0.00450 -0.14258 48 1PZ 0.07549 0.14163 0.08485 -0.10360 -0.03360 49 1D 0 -0.00728 -0.00593 -0.00681 0.00882 0.00344 50 1D+1 -0.00534 0.00458 0.01418 -0.01370 0.00085 51 1D-1 0.03228 0.04499 -0.01442 0.00069 -0.03591 52 1D+2 -0.03501 -0.04618 -0.00455 0.00588 0.01426 53 1D-2 -0.01161 0.00744 -0.01860 0.00313 -0.01024 54 19 O 1S 0.39581 0.50388 -0.06010 -0.05327 -0.24207 55 1PX 0.01743 -0.01571 0.00394 0.00011 0.02209 56 1PY -0.20253 -0.19124 -0.00579 0.01459 0.03558 57 1PZ -0.11912 -0.11211 0.02587 -0.01015 0.02484 6 7 8 9 10 O O O O O Eigenvalues -- -0.90310 -0.86575 -0.79887 -0.78181 -0.71132 1 1 C 1S 0.24513 0.25706 0.20431 0.09811 0.25381 2 1PX 0.04520 -0.09331 0.03747 0.03824 0.04285 3 1PY -0.05215 -0.00849 -0.04215 -0.10115 -0.18162 4 1PZ 0.10922 -0.22497 0.01631 0.16437 0.06082 5 2 H 1S 0.13063 0.14151 0.11734 0.08668 0.22421 6 3 C 1S 0.29058 -0.27985 -0.07820 0.18773 -0.12152 7 1PX -0.05517 -0.08624 0.09389 0.02381 -0.15180 8 1PY -0.10886 -0.05098 0.04027 -0.19320 -0.17682 9 1PZ -0.03301 -0.04358 -0.22735 -0.01314 -0.11075 10 4 H 1S 0.14402 -0.12947 -0.11494 0.16647 -0.05008 11 5 C 1S -0.12142 0.29851 -0.19085 -0.15816 -0.23647 12 1PX 0.06765 0.02295 0.07368 -0.05036 0.09727 13 1PY -0.14766 -0.21891 -0.18220 0.02651 -0.05545 14 1PZ 0.03696 -0.03189 0.12950 0.05559 0.15017 15 6 H 1S -0.06989 0.17015 -0.15509 -0.09674 -0.21102 16 7 C 1S -0.25448 -0.25331 -0.25990 0.11383 0.14313 17 1PX 0.09744 -0.02562 0.00982 -0.20737 0.15389 18 1PY 0.07332 -0.09292 -0.00761 0.09521 0.20604 19 1PZ 0.00910 -0.07617 0.23579 0.02915 0.08252 20 8 H 1S -0.10496 -0.11193 -0.21346 0.12154 0.08072 21 9 C 1S -0.13215 -0.09588 0.13894 -0.23066 -0.18989 22 1PX -0.15576 0.21692 -0.08130 0.10638 0.08218 23 1PY -0.04139 0.10664 0.07009 -0.15828 0.15113 24 1PZ -0.09487 0.06639 -0.12692 0.15692 -0.06370 25 10 C 1S 0.13911 -0.08718 0.10111 -0.23434 0.21431 26 1PX 0.10288 0.17607 0.08184 -0.05763 -0.15824 27 1PY 0.16694 0.16022 -0.08160 0.21387 -0.01218 28 1PZ -0.03955 -0.00584 0.14285 -0.11804 -0.08632 29 11 C 1S -0.34266 0.26873 -0.15565 0.18052 0.19702 30 1PX 0.02577 0.05547 -0.06122 0.10996 0.19192 31 1PY 0.00343 0.04795 0.02979 -0.05138 0.06709 32 1PZ 0.01154 0.00387 -0.06932 0.10097 0.07683 33 12 H 1S -0.14965 0.11620 -0.12194 0.16320 0.13556 34 13 C 1S 0.35759 0.25553 -0.04405 0.23140 -0.22783 35 1PX -0.01895 0.05857 0.02284 0.01693 -0.15239 36 1PY -0.02908 0.02639 -0.05065 0.15029 -0.18526 37 1PZ 0.00140 0.01495 0.05672 -0.06249 0.01152 38 14 H 1S 0.14683 0.15803 -0.00965 0.13280 -0.20942 39 15 H 1S -0.14243 0.16724 -0.07957 0.10319 0.18458 40 16 H 1S 0.15744 0.11006 -0.06692 0.18573 -0.15580 41 17 O 1S -0.03105 0.24665 -0.15875 -0.17757 0.10958 42 1PX 0.16297 -0.16529 -0.24910 -0.00999 -0.05337 43 1PY -0.14717 0.05532 0.23786 -0.00791 -0.10392 44 1PZ 0.00909 0.02199 -0.10380 -0.08504 0.01862 45 18 S 1S -0.21765 -0.00702 0.33605 0.32368 -0.13897 46 1PX -0.08109 -0.04403 0.06010 0.02786 0.02145 47 1PY 0.12326 -0.07309 -0.15275 -0.02171 0.03150 48 1PZ 0.08732 0.13898 0.05448 -0.14789 -0.01487 49 1D 0 -0.01267 -0.00575 -0.00594 0.00954 -0.00412 50 1D+1 0.00631 0.02017 0.01360 -0.01446 -0.00825 51 1D-1 0.03086 -0.00423 -0.03083 -0.01177 -0.00712 52 1D+2 -0.01378 -0.01991 0.00457 0.00800 -0.00042 53 1D-2 0.01008 -0.01286 -0.01618 0.00281 0.00903 54 19 O 1S 0.26621 0.06952 -0.32421 -0.28616 0.10062 55 1PX -0.01783 -0.01650 0.01948 0.00494 0.01571 56 1PY 0.00702 -0.02071 -0.10726 -0.07444 0.07152 57 1PZ 0.00612 0.03367 -0.01872 -0.08743 0.01650 11 12 13 14 15 O O O O O Eigenvalues -- -0.64588 -0.63744 -0.61306 -0.59769 -0.55692 1 1 C 1S -0.07374 -0.04124 -0.12642 0.07887 0.01376 2 1PX -0.09032 -0.13096 -0.02175 -0.11029 -0.12005 3 1PY 0.35230 -0.07394 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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 0.06992 52 1D+2 0.00000 0.08314 53 1D-2 0.00000 0.00000 0.09414 54 19 O 1S 0.00000 0.00000 0.00000 1.88311 55 1PX 0.00000 0.00000 0.00000 0.00000 1.73953 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 1.41162 57 1PZ 0.00000 1.61846 Gross orbital populations: 1 1 1 C 1S 1.12912 2 1PX 1.03392 3 1PY 1.07394 4 1PZ 1.01318 5 2 H 1S 0.83580 6 3 C 1S 1.10020 7 1PX 0.81676 8 1PY 0.97652 9 1PZ 0.94995 10 4 H 1S 0.85109 11 5 C 1S 1.10955 12 1PX 0.99175 13 1PY 0.94887 14 1PZ 1.04553 15 6 H 1S 0.85033 16 7 C 1S 1.13435 17 1PX 1.08965 18 1PY 1.06059 19 1PZ 1.12996 20 8 H 1S 0.82109 21 9 C 1S 1.10901 22 1PX 0.97875 23 1PY 0.97781 24 1PZ 0.98165 25 10 C 1S 1.08584 26 1PX 0.92586 27 1PY 0.95256 28 1PZ 0.94790 29 11 C 1S 1.12115 30 1PX 1.03336 31 1PY 1.12304 32 1PZ 1.03413 33 12 H 1S 0.84309 34 13 C 1S 1.12037 35 1PX 1.10694 36 1PY 1.04206 37 1PZ 1.09085 38 14 H 1S 0.83723 39 15 H 1S 0.83930 40 16 H 1S 0.83918 41 17 O 1S 1.88045 42 1PX 1.42547 43 1PY 1.61697 44 1PZ 1.64949 45 18 S 1S 1.85374 46 1PX 1.03401 47 1PY 0.76797 48 1PZ 0.80305 49 1D 0 0.06489 50 1D+1 0.05181 51 1D-1 0.06992 52 1D+2 0.08314 53 1D-2 0.09414 54 19 O 1S 1.88311 55 1PX 1.73953 56 1PY 1.41162 57 1PZ 1.61846 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.250161 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.835798 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.843430 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.851087 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.095702 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850334 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.414552 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.821092 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.047224 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.912162 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.311669 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843089 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.360220 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.837227 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839299 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839185 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.572373 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.822675 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 H 0.000000 3 C 0.000000 4 H 0.000000 5 C 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.652723 Mulliken charges: 1 1 C -0.250161 2 H 0.164202 3 C 0.156570 4 H 0.148913 5 C -0.095702 6 H 0.149666 7 C -0.414552 8 H 0.178908 9 C -0.047224 10 C 0.087838 11 C -0.311669 12 H 0.156911 13 C -0.360220 14 H 0.162773 15 H 0.160701 16 H 0.160815 17 O -0.572373 18 S 1.177325 19 O -0.652723 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.085959 3 C 0.305483 5 C 0.053964 7 C -0.235644 9 C -0.047224 10 C 0.087838 11 C 0.005943 13 C -0.036631 17 O -0.572373 18 S 1.177325 19 O -0.652723 APT charges: 1 1 C -0.365412 2 H 0.202671 3 C 0.368656 4 H 0.104677 5 C -0.051768 6 H 0.173189 7 C -0.546868 8 H 0.170772 9 C -0.047061 10 C 0.177983 11 C -0.393164 12 H 0.202088 13 C -0.468985 14 H 0.175490 15 H 0.170091 16 H 0.205965 17 O -0.773088 18 S 1.409579 19 O -0.714808 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.162741 3 C 0.473333 5 C 0.121421 7 C -0.376096 9 C -0.047061 10 C 0.177983 11 C -0.020985 13 C -0.087530 17 O -0.773088 18 S 1.409579 19 O -0.714808 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7564 Y= -1.5150 Z= -3.5043 Tot= 3.8920 N-N= 3.528197115834D+02 E-N=-6.337116442265D+02 KE=-3.453630431517D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173020 -0.998983 2 O -1.112610 -0.981291 3 O -1.038926 -0.956359 4 O -1.012053 -1.000978 5 O -0.983470 -0.945956 6 O -0.903105 -0.878576 7 O -0.865752 -0.847378 8 O -0.798875 -0.728239 9 O -0.781808 -0.749500 10 O -0.711319 -0.715813 11 O -0.645876 -0.621791 12 O -0.637438 -0.550935 13 O -0.613060 -0.595457 14 O -0.597690 -0.544798 15 O -0.556915 -0.514847 16 O -0.547791 -0.455873 17 O -0.527848 -0.491448 18 O -0.519128 -0.510224 19 O -0.504812 -0.471719 20 O -0.494288 -0.421021 21 O -0.472654 -0.400813 22 O -0.467092 -0.398076 23 O -0.452899 -0.421623 24 O -0.433342 -0.421698 25 O -0.409200 -0.345626 26 O -0.397225 -0.289668 27 O -0.387904 -0.366367 28 O -0.360110 -0.364152 29 O -0.321887 -0.278940 30 V -0.008869 -0.212655 31 V -0.001752 -0.250509 32 V 0.017862 -0.190067 33 V 0.034434 -0.194943 34 V 0.041592 -0.142542 35 V 0.063312 -0.236849 36 V 0.113735 -0.216498 37 V 0.116536 -0.147296 38 V 0.126952 -0.230013 39 V 0.135457 -0.201814 40 V 0.136028 -0.215777 41 V 0.148333 -0.241115 42 V 0.183319 -0.237985 43 V 0.188805 -0.256820 44 V 0.201544 -0.211958 45 V 0.202647 -0.185596 46 V 0.203805 -0.171240 47 V 0.204247 -0.196619 48 V 0.206915 -0.170224 49 V 0.209744 -0.163138 50 V 0.211809 -0.216279 51 V 0.213471 -0.224256 52 V 0.221151 -0.246244 53 V 0.223836 -0.241896 54 V 0.228082 -0.129222 55 V 0.232163 -0.122368 56 V 0.235150 -0.246830 57 V 0.267546 -0.036107 Total kinetic energy from orbitals=-3.453630431517D+01 Exact polarizability: 89.156 -7.441 110.084 9.791 -12.806 79.856 Approx polarizability: 63.243 -7.782 92.958 9.968 -9.852 63.900 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 --- -1.9023 -0.0599 -0.0274 0.1239 2.4673 3.1643 Low frequencies --- 55.7078 111.1783 177.7105 Diagonal vibrational polarizability: 31.1675469 11.5837841 24.3573036 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 -- 55.7073 111.1781 177.7104 Red. masses -- 4.0797 6.3323 5.3408 Frc consts -- 0.0075 0.0461 0.0994 IR Inten -- 0.3108 4.3210 4.9338 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 1 0.04 0.04 -0.11 -0.07 0.09 -0.04 0.31 0.06 0.10 3 6 0.01 -0.02 -0.06 0.02 0.03 0.00 -0.08 0.08 0.13 4 1 0.04 -0.03 -0.10 0.03 -0.01 -0.04 -0.11 0.14 0.21 5 6 -0.03 0.04 -0.04 -0.02 0.13 0.02 0.16 0.00 0.04 6 1 -0.06 0.06 -0.03 -0.03 0.17 0.02 0.30 -0.02 0.00 7 6 -0.04 0.02 0.01 0.02 0.11 0.09 -0.01 0.01 0.02 8 1 -0.07 0.04 0.04 0.03 0.16 0.14 0.00 -0.04 -0.04 9 6 -0.06 0.04 0.03 0.07 0.00 0.00 -0.06 0.07 0.08 10 6 0.01 -0.01 -0.06 0.10 0.01 0.00 -0.03 0.05 0.03 11 6 -0.19 0.16 0.23 0.09 -0.06 -0.02 0.11 -0.06 -0.18 12 1 -0.24 0.21 0.30 0.07 -0.08 -0.04 0.16 -0.08 -0.23 13 6 0.11 -0.10 -0.23 0.27 -0.12 -0.18 0.05 -0.03 -0.13 14 1 0.16 -0.14 -0.30 0.37 -0.24 -0.31 0.07 -0.03 -0.17 15 1 -0.26 0.23 0.33 0.13 -0.09 -0.03 0.21 -0.15 -0.36 16 1 0.16 -0.15 -0.30 0.33 -0.13 -0.22 0.11 -0.10 -0.24 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 -- 226.5597 293.3497 302.7673 Red. masses -- 7.0878 6.4189 3.2781 Frc consts -- 0.2144 0.3254 0.1770 IR Inten -- 14.5702 5.2919 5.4947 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 1 -0.46 -0.13 0.23 -0.40 0.06 0.11 0.01 -0.05 -0.01 3 6 -0.02 0.04 0.02 -0.06 0.05 0.07 0.05 -0.03 -0.01 4 1 0.01 0.07 0.04 0.07 0.02 -0.03 0.01 -0.01 0.03 5 6 -0.10 -0.08 0.02 -0.02 0.12 -0.01 -0.13 -0.06 0.07 6 1 -0.21 -0.15 0.07 0.03 0.12 -0.03 -0.33 -0.10 0.14 7 6 0.11 0.01 -0.13 0.00 0.10 0.00 0.00 -0.01 0.01 8 1 0.17 -0.03 -0.20 -0.05 0.16 0.08 0.05 -0.02 -0.03 9 6 0.04 0.00 -0.08 -0.10 0.08 0.04 0.02 -0.03 0.01 10 6 0.09 0.00 -0.11 -0.03 0.10 0.04 0.00 -0.05 0.00 11 6 -0.04 0.09 0.04 0.00 0.12 -0.12 0.06 0.22 -0.09 12 1 -0.10 0.15 0.14 0.14 0.16 -0.15 0.27 0.37 -0.03 13 6 0.01 0.09 0.09 0.18 0.01 0.07 0.13 -0.08 0.15 14 1 -0.05 0.11 0.21 0.20 -0.16 0.16 0.14 -0.24 0.26 15 1 -0.05 0.10 0.03 -0.04 0.15 -0.26 -0.10 0.35 -0.25 16 1 0.02 0.13 0.13 0.38 0.08 0.04 0.28 0.04 0.20 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 -- 345.4146 363.7589 392.3961 Red. masses -- 3.5127 6.8705 2.6567 Frc consts -- 0.2469 0.5356 0.2410 IR Inten -- 0.8884 35.0836 2.5010 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.05 0.16 0.11 -0.10 -0.13 0.00 -0.02 2 1 0.13 -0.01 -0.07 0.51 0.18 -0.21 -0.30 -0.02 -0.03 3 6 -0.09 -0.06 -0.01 0.05 0.03 -0.03 -0.03 -0.08 0.00 4 1 -0.09 -0.07 -0.02 -0.11 -0.05 -0.03 -0.09 -0.14 -0.04 5 6 0.23 0.00 -0.13 -0.13 0.02 -0.02 0.06 0.08 -0.05 6 1 0.60 0.06 -0.26 -0.19 0.02 0.01 0.18 0.18 -0.10 7 6 -0.04 -0.04 -0.06 -0.17 -0.01 0.05 0.06 0.02 0.06 8 1 -0.11 -0.07 -0.04 -0.03 0.06 0.04 0.13 0.10 0.09 9 6 -0.09 -0.07 -0.07 0.11 -0.06 0.06 0.05 -0.11 0.10 10 6 -0.07 -0.05 -0.05 -0.11 -0.13 0.11 0.05 -0.08 0.13 11 6 -0.09 0.10 -0.10 0.10 0.02 0.08 0.10 0.12 0.00 12 1 0.02 0.21 -0.05 0.17 0.01 0.03 0.35 0.25 0.01 13 6 0.05 -0.08 0.09 -0.03 -0.19 0.07 -0.14 -0.04 -0.08 14 1 0.06 -0.24 0.19 0.06 -0.32 0.00 -0.13 0.20 -0.27 15 1 -0.20 0.18 -0.20 0.00 0.10 0.14 -0.10 0.27 -0.14 16 1 0.19 0.03 0.14 -0.01 -0.11 0.15 -0.38 -0.22 -0.13 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 -0.02 0.00 0.00 0.00 10 11 12 A A A Frequencies -- 445.3661 470.6585 512.1374 Red. masses -- 3.3242 2.9848 3.6172 Frc consts -- 0.3885 0.3896 0.5590 IR Inten -- 12.2197 7.9670 10.0205 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.04 -0.11 -0.17 0.02 0.08 -0.08 0.03 2 1 -0.10 -0.04 0.07 -0.44 -0.24 0.13 0.24 -0.01 -0.19 3 6 -0.01 0.04 0.00 0.07 -0.02 -0.10 -0.01 -0.16 0.05 4 1 -0.05 0.09 0.08 0.07 0.05 -0.03 0.02 -0.10 0.08 5 6 0.09 0.03 0.02 0.12 -0.05 0.02 0.00 0.05 0.22 6 1 0.24 0.09 -0.03 0.20 0.02 -0.02 -0.02 0.13 0.20 7 6 0.02 0.00 0.09 0.01 -0.05 0.05 -0.04 0.10 0.14 8 1 -0.04 0.02 0.13 0.01 -0.11 -0.02 -0.01 0.04 0.04 9 6 0.15 -0.08 -0.17 0.01 0.05 -0.01 -0.08 -0.11 -0.12 10 6 0.15 -0.05 -0.14 -0.08 0.13 0.12 -0.02 0.09 0.05 11 6 0.01 0.03 0.05 0.00 -0.01 0.00 -0.14 0.00 -0.07 12 1 -0.23 0.23 0.39 0.19 -0.26 -0.36 -0.02 -0.01 -0.14 13 6 0.01 0.07 0.01 0.06 0.03 -0.02 0.01 0.05 -0.03 14 1 0.18 -0.05 -0.24 0.09 -0.04 -0.03 0.27 -0.13 -0.45 15 1 0.12 -0.06 -0.09 -0.18 0.16 0.40 -0.31 0.14 0.04 16 1 -0.28 0.29 0.42 0.18 -0.01 -0.12 -0.24 0.22 0.28 17 8 -0.06 0.00 -0.05 0.07 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 -- 561.9720 614.5672 618.2493 Red. masses -- 2.7342 1.8399 1.2966 Frc consts -- 0.5088 0.4094 0.2920 IR Inten -- 9.0311 6.2420 5.1824 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 1 0.32 -0.02 -0.19 -0.08 0.04 -0.01 -0.10 -0.07 -0.03 3 6 -0.10 -0.04 -0.06 0.06 -0.06 0.05 0.02 -0.03 -0.03 4 1 -0.13 -0.06 -0.07 0.01 -0.02 0.12 0.05 -0.04 -0.05 5 6 -0.06 -0.06 0.00 0.04 0.09 0.10 0.02 0.00 0.02 6 1 -0.24 0.02 0.04 0.12 0.05 0.08 0.02 0.05 0.01 7 6 0.14 -0.06 0.07 -0.04 0.10 -0.02 -0.02 0.00 0.04 8 1 0.14 -0.04 0.08 -0.06 0.10 0.00 0.00 -0.02 0.02 9 6 -0.05 -0.03 0.02 0.01 -0.07 -0.07 -0.05 0.03 0.04 10 6 0.15 0.05 0.00 0.00 -0.05 -0.06 -0.03 0.03 0.05 11 6 -0.03 0.02 -0.04 -0.04 -0.01 -0.01 -0.01 0.00 -0.01 12 1 0.12 0.07 -0.07 -0.03 -0.01 -0.01 -0.34 0.29 0.47 13 6 0.06 0.12 -0.03 -0.03 -0.03 0.00 0.01 0.00 0.00 14 1 -0.21 0.48 0.25 -0.38 0.27 0.52 -0.02 0.02 0.04 15 1 -0.14 0.11 -0.10 -0.09 0.03 0.05 0.34 -0.32 -0.54 16 1 0.16 -0.16 -0.39 0.28 -0.29 -0.45 0.07 -0.05 -0.10 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 -- 630.3306 697.9705 751.2791 Red. masses -- 6.4703 3.5323 4.7996 Frc consts -- 1.5147 1.0139 1.5961 IR Inten -- 59.7932 47.3514 3.1124 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 1 -0.07 -0.02 0.01 0.27 0.01 -0.04 -0.13 -0.05 -0.06 3 6 0.07 0.00 0.00 -0.09 0.11 -0.04 0.04 -0.02 -0.01 4 1 0.47 -0.05 -0.25 -0.09 0.15 0.01 0.08 -0.05 -0.06 5 6 0.02 -0.02 -0.05 -0.04 -0.03 0.00 0.01 0.04 0.06 6 1 0.25 0.07 -0.13 0.35 0.26 -0.16 0.25 0.22 -0.05 7 6 -0.07 -0.04 0.06 -0.15 -0.10 0.28 -0.05 -0.01 0.15 8 1 -0.04 -0.06 -0.01 -0.30 -0.07 0.34 -0.16 0.04 0.23 9 6 0.09 0.06 -0.04 0.10 0.03 -0.09 -0.21 0.17 0.27 10 6 0.00 -0.02 -0.07 -0.03 0.02 -0.01 0.18 -0.17 -0.28 11 6 0.06 0.01 0.04 0.05 0.03 0.03 -0.02 -0.01 -0.04 12 1 -0.05 -0.10 -0.01 -0.04 -0.03 0.02 0.20 -0.22 -0.37 13 6 0.00 0.00 0.01 0.01 0.00 0.01 -0.02 0.00 0.02 14 1 -0.15 0.04 0.33 -0.14 0.01 0.32 -0.03 -0.02 0.07 15 1 0.11 -0.03 0.23 0.07 0.02 0.18 -0.02 -0.01 -0.02 16 1 0.24 -0.05 -0.17 0.28 -0.06 -0.20 -0.21 0.19 0.34 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 0.01 -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 -- 821.2923 837.5882 864.4563 Red. masses -- 2.3180 3.9101 1.8679 Frc consts -- 0.9212 1.6162 0.8224 IR Inten -- 14.0588 3.1406 15.0334 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 1 -0.51 -0.06 0.33 0.35 0.25 0.12 0.50 0.08 -0.08 3 6 0.05 0.10 0.00 0.08 -0.07 0.16 -0.01 0.11 -0.05 4 1 0.12 0.14 0.01 0.05 -0.12 0.12 0.19 0.18 -0.05 5 6 0.07 0.01 -0.07 -0.13 -0.09 -0.18 -0.05 0.00 0.06 6 1 -0.52 -0.03 0.12 0.43 -0.13 -0.32 0.41 0.12 -0.10 7 6 0.07 -0.08 0.14 -0.03 -0.14 0.06 0.09 0.04 -0.03 8 1 0.06 0.03 0.24 -0.04 -0.08 0.12 0.33 0.07 -0.11 9 6 -0.06 0.00 -0.09 -0.05 -0.08 0.00 -0.03 0.06 -0.05 10 6 0.02 -0.06 0.05 0.06 0.08 0.05 0.02 -0.07 0.07 11 6 -0.12 0.00 -0.08 -0.07 -0.05 -0.02 -0.05 0.03 -0.06 12 1 -0.20 -0.07 -0.10 0.09 0.09 0.03 -0.24 -0.10 -0.09 13 6 -0.02 -0.08 0.04 0.08 0.10 0.00 0.00 -0.09 0.05 14 1 -0.04 0.03 -0.01 0.08 0.24 -0.14 -0.02 0.13 -0.12 15 1 -0.12 0.00 -0.01 -0.22 0.07 -0.18 0.06 -0.06 0.07 16 1 -0.13 -0.20 -0.02 -0.02 0.01 -0.05 -0.27 -0.27 0.00 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 -- 932.0682 948.8516 966.7979 Red. masses -- 1.7879 1.5850 1.5882 Frc consts -- 0.9152 0.8408 0.8746 IR Inten -- 7.2873 9.8284 3.1964 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 1 -0.13 -0.10 0.26 -0.30 -0.08 0.03 -0.53 -0.09 0.12 3 6 -0.02 0.15 -0.09 0.00 -0.05 0.01 0.02 -0.02 0.00 4 1 0.11 0.15 -0.11 -0.09 -0.07 0.03 -0.05 -0.03 0.01 5 6 -0.01 -0.02 0.04 -0.03 -0.03 -0.01 -0.14 -0.02 0.05 6 1 0.18 -0.05 -0.01 0.13 -0.10 -0.05 0.63 0.19 -0.22 7 6 -0.08 0.05 -0.03 -0.12 0.02 -0.05 0.06 -0.02 0.01 8 1 -0.12 -0.01 -0.05 -0.26 -0.02 0.01 0.26 0.00 -0.09 9 6 -0.01 -0.05 0.02 0.01 0.01 0.00 0.00 -0.01 -0.01 10 6 0.02 0.00 0.00 0.03 0.01 0.01 -0.01 0.00 0.01 11 6 -0.03 -0.12 0.05 0.02 0.06 -0.02 -0.01 0.01 -0.01 12 1 0.47 0.26 0.15 -0.21 -0.12 -0.07 -0.06 -0.02 -0.01 13 6 0.03 0.00 0.02 0.11 0.00 0.08 -0.04 0.01 -0.03 14 1 0.01 0.18 -0.08 0.05 0.52 -0.26 -0.01 -0.19 0.09 15 1 -0.41 0.20 -0.38 0.20 -0.09 0.19 0.02 -0.01 0.03 16 1 -0.11 -0.10 -0.02 -0.37 -0.33 -0.06 0.14 0.13 0.02 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 -- 1029.5572 1035.7319 1042.0004 Red. masses -- 1.3849 3.1634 1.4124 Frc consts -- 0.8649 1.9994 0.9035 IR Inten -- 14.9503 68.5724 131.5684 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 -0.02 -0.01 2 1 -0.01 -0.02 0.04 0.09 0.11 -0.44 0.01 0.01 -0.11 3 6 -0.03 0.01 0.01 0.29 -0.08 -0.07 0.06 -0.01 0.01 4 1 -0.03 -0.01 0.00 0.45 0.13 0.00 0.09 0.10 0.10 5 6 0.00 0.00 0.00 -0.01 0.03 0.01 -0.01 0.00 -0.01 6 1 0.01 0.00 0.00 0.09 0.04 -0.03 0.02 0.05 -0.03 7 6 0.01 0.01 -0.01 0.04 -0.06 -0.01 0.01 -0.01 -0.01 8 1 -0.05 0.04 0.06 -0.15 -0.06 0.09 -0.05 0.03 0.06 9 6 -0.01 0.00 0.02 -0.03 0.06 0.01 0.02 -0.01 -0.04 10 6 0.03 -0.03 -0.04 -0.02 0.00 -0.02 0.00 -0.01 -0.01 11 6 0.02 -0.02 -0.04 0.02 -0.10 -0.04 -0.08 0.05 0.12 12 1 -0.10 0.07 0.13 0.00 0.26 0.32 0.37 -0.26 -0.45 13 6 -0.09 0.07 0.12 0.01 -0.02 0.03 -0.02 0.02 0.04 14 1 0.34 -0.30 -0.49 0.03 0.05 -0.09 0.10 -0.07 -0.16 15 1 -0.08 0.08 0.15 -0.32 0.20 0.06 0.28 -0.27 -0.52 16 1 0.34 -0.28 -0.50 -0.08 -0.10 -0.03 0.08 -0.11 -0.15 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 0.03 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1060.7558 1073.7376 1091.6262 Red. masses -- 2.0771 2.3493 1.9511 Frc consts -- 1.3770 1.5958 1.3699 IR Inten -- 9.7775 139.4274 117.2598 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 1 0.00 -0.13 -0.01 -0.14 0.02 -0.31 0.11 -0.06 0.20 3 6 0.01 0.02 0.15 -0.01 0.01 0.12 0.03 -0.02 -0.02 4 1 0.02 0.44 0.60 0.11 0.27 0.33 0.11 0.02 -0.03 5 6 -0.03 -0.04 -0.09 0.01 0.04 -0.02 -0.03 -0.04 -0.03 6 1 -0.08 0.27 -0.13 -0.16 0.39 -0.03 0.11 -0.17 -0.04 7 6 0.01 0.09 -0.03 -0.02 -0.05 0.02 0.06 0.06 -0.04 8 1 -0.05 0.35 0.28 0.23 -0.33 -0.42 -0.45 0.44 0.64 9 6 0.00 0.02 0.00 0.01 0.03 -0.02 -0.01 -0.01 0.01 10 6 -0.01 0.00 0.01 -0.03 0.01 -0.03 0.00 0.00 0.03 11 6 0.01 -0.03 -0.01 0.01 -0.04 0.01 0.00 0.01 -0.01 12 1 0.01 0.08 0.10 0.10 0.09 0.08 -0.05 -0.01 0.01 13 6 0.00 -0.01 -0.01 0.03 -0.01 0.02 -0.01 -0.01 -0.03 14 1 -0.03 0.00 0.04 0.00 0.13 -0.05 -0.05 -0.06 0.09 15 1 -0.10 0.07 0.06 -0.11 0.07 -0.01 0.02 -0.01 0.03 16 1 -0.02 0.03 0.04 -0.10 -0.08 0.00 0.00 0.08 0.08 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 0.06 -0.01 -0.17 -0.10 0.00 -0.15 -0.09 31 32 33 A A A Frequencies -- 1118.3730 1145.8990 1195.4704 Red. masses -- 1.7391 1.1676 1.4541 Frc consts -- 1.2816 0.9033 1.2244 IR Inten -- 52.3422 3.5812 5.8761 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 1 0.17 -0.10 0.39 0.22 -0.09 0.51 0.01 -0.01 0.08 3 6 0.08 -0.03 -0.01 0.06 0.01 0.03 -0.03 0.01 0.01 4 1 0.16 -0.04 -0.08 -0.12 -0.30 -0.22 0.71 0.30 -0.06 5 6 0.02 -0.06 -0.08 -0.01 -0.01 0.00 0.00 0.02 0.00 6 1 -0.09 -0.08 -0.03 -0.12 0.62 -0.07 -0.04 0.09 0.00 7 6 -0.14 0.10 0.06 0.05 0.03 -0.01 -0.04 0.00 -0.04 8 1 0.73 0.29 -0.21 -0.22 -0.21 -0.10 -0.32 -0.31 -0.18 9 6 -0.01 -0.02 0.01 0.00 -0.02 0.01 -0.03 -0.12 0.04 10 6 0.04 -0.02 0.00 -0.05 0.01 -0.04 0.09 -0.02 0.07 11 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.04 -0.02 12 1 -0.04 -0.03 -0.03 -0.01 -0.01 -0.01 -0.14 -0.08 -0.05 13 6 -0.01 0.03 -0.01 0.01 -0.01 0.01 -0.02 0.03 -0.03 14 1 0.00 0.01 0.00 0.00 0.04 -0.03 0.00 -0.10 0.06 15 1 0.03 -0.02 0.01 0.01 -0.01 0.01 0.11 -0.06 0.12 16 1 0.12 0.07 -0.03 -0.06 -0.06 -0.01 0.15 0.14 0.01 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 0.00 34 35 36 A A A Frequencies -- 1198.5699 1225.3960 1257.8779 Red. masses -- 1.5069 2.2690 1.8295 Frc consts -- 1.2754 2.0074 1.7055 IR Inten -- 20.7442 13.9437 41.9111 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 1 -0.11 -0.01 -0.16 -0.12 0.03 -0.54 0.01 -0.02 0.02 3 6 -0.10 -0.02 0.13 0.13 0.21 0.13 0.01 -0.02 0.05 4 1 0.60 -0.29 -0.58 -0.33 -0.45 -0.35 0.01 -0.05 -0.01 5 6 0.00 -0.03 0.00 0.01 -0.02 0.01 -0.02 -0.04 -0.07 6 1 -0.03 0.02 0.00 0.04 -0.13 0.01 0.14 -0.61 0.00 7 6 0.02 0.00 0.00 -0.05 0.01 -0.03 0.08 0.19 0.13 8 1 0.13 0.22 0.16 -0.06 0.02 0.01 -0.27 -0.47 -0.34 9 6 0.03 0.07 -0.05 -0.02 -0.09 0.02 0.01 0.04 -0.02 10 6 -0.05 0.01 -0.03 0.06 -0.01 0.05 -0.01 0.00 -0.02 11 6 0.01 -0.02 0.02 -0.03 0.02 -0.03 0.00 -0.01 0.01 12 1 0.15 0.07 0.03 -0.23 -0.14 -0.08 0.06 0.04 0.01 13 6 0.01 -0.02 0.02 -0.02 0.02 -0.02 -0.02 -0.02 0.00 14 1 0.00 0.05 -0.02 0.00 -0.02 0.02 -0.02 -0.21 0.13 15 1 -0.03 0.02 -0.02 -0.10 0.05 -0.05 -0.02 0.01 -0.01 16 1 -0.07 -0.07 -0.01 0.13 0.12 0.01 -0.17 -0.16 -0.04 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 -- 1311.2748 1312.8055 1330.4625 Red. masses -- 2.2623 2.4119 1.1565 Frc consts -- 2.2918 2.4492 1.2062 IR Inten -- 16.4704 0.1711 18.1375 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 -0.18 0.00 -0.01 -0.01 0.00 -0.01 -0.01 2 1 0.22 -0.13 0.59 0.04 -0.04 0.19 0.00 0.00 0.00 3 6 0.03 0.01 0.09 -0.02 -0.08 0.03 0.02 0.02 0.01 4 1 0.04 -0.02 0.02 -0.14 -0.15 -0.02 -0.06 -0.04 -0.02 5 6 -0.02 0.20 0.07 0.00 0.03 0.01 0.00 0.01 0.01 6 1 0.18 -0.60 0.12 -0.05 0.12 0.00 -0.01 0.03 0.00 7 6 0.01 -0.13 -0.02 -0.09 -0.03 -0.08 -0.03 -0.03 -0.02 8 1 0.09 0.03 0.06 -0.16 -0.07 -0.04 0.05 0.07 0.04 9 6 0.00 0.00 -0.01 0.06 0.20 -0.08 -0.04 -0.02 -0.01 10 6 -0.03 0.00 -0.02 0.18 -0.03 0.14 0.04 0.03 0.01 11 6 0.00 0.00 0.00 -0.01 -0.03 0.02 -0.04 0.00 -0.03 12 1 0.03 0.02 0.01 -0.24 -0.17 -0.06 0.38 0.29 0.08 13 6 0.01 -0.01 0.01 -0.02 0.01 -0.02 0.02 0.05 -0.01 14 1 0.00 0.14 -0.09 0.03 -0.42 0.26 0.05 -0.43 0.28 15 1 0.01 -0.01 0.02 -0.37 0.26 -0.41 0.28 -0.23 0.33 16 1 0.08 0.06 0.03 -0.14 -0.11 -0.03 -0.39 -0.27 -0.10 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 -- 1350.8542 1737.1578 1791.0322 Red. masses -- 1.4519 8.5760 9.7398 Frc consts -- 1.5610 15.2480 18.4081 IR Inten -- 40.2722 6.4202 6.4908 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 1 0.00 0.00 0.00 0.03 -0.30 -0.12 0.00 0.01 0.00 3 6 0.01 -0.02 0.01 -0.02 0.03 -0.02 0.02 0.00 0.01 4 1 -0.13 -0.10 -0.03 -0.02 -0.16 -0.15 -0.02 -0.04 0.01 5 6 0.00 -0.01 -0.01 -0.21 0.44 -0.33 0.00 -0.02 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 0.02 -0.01 0.02 -0.03 0.03 -0.04 -0.03 -0.01 8 1 -0.14 -0.11 -0.06 -0.03 -0.16 -0.17 0.09 0.06 0.03 9 6 -0.01 0.10 -0.07 0.00 -0.01 0.00 -0.26 -0.07 -0.13 10 6 0.07 -0.06 0.08 0.00 0.01 -0.01 0.29 0.54 -0.12 11 6 -0.06 -0.02 -0.03 0.00 0.00 0.00 0.22 0.03 0.13 12 1 0.42 0.33 0.09 0.00 0.00 0.00 0.02 -0.12 0.09 13 6 -0.05 -0.06 0.00 0.00 -0.01 0.00 -0.23 -0.44 0.11 14 1 -0.05 0.32 -0.22 0.00 0.01 0.00 -0.23 -0.07 -0.12 15 1 0.21 -0.20 0.27 0.00 0.00 0.00 0.08 0.12 -0.01 16 1 0.44 0.30 0.12 0.00 -0.01 0.00 0.11 -0.18 0.18 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 -- 1803.3767 2705.4030 2720.6058 Red. masses -- 9.9244 1.0676 1.0706 Frc consts -- 19.0164 4.6038 4.6690 IR Inten -- 0.5138 55.4435 38.1922 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 1 0.00 -0.02 0.00 0.01 -0.05 -0.01 0.00 0.02 0.00 3 6 -0.03 -0.03 -0.01 0.02 -0.05 0.05 0.00 0.00 0.00 4 1 0.09 0.04 0.03 -0.34 0.70 -0.62 0.01 -0.03 0.03 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 6 1 0.00 0.00 -0.01 0.00 0.00 -0.02 0.03 0.02 0.10 7 6 -0.03 -0.01 -0.02 0.00 0.00 0.00 0.03 -0.05 0.04 8 1 0.03 0.06 -0.01 -0.02 0.03 -0.03 -0.34 0.63 -0.62 9 6 0.53 0.01 0.35 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.09 0.29 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.42 -0.03 -0.26 0.00 0.01 0.00 0.00 0.00 0.00 12 1 -0.10 0.18 -0.18 0.03 -0.06 0.06 0.01 -0.02 0.02 13 6 -0.09 -0.20 0.05 0.00 0.00 0.00 -0.02 0.01 -0.02 14 1 -0.10 -0.03 -0.05 0.00 0.00 0.00 0.16 0.07 0.07 15 1 -0.16 -0.22 0.02 -0.04 -0.04 0.00 -0.02 -0.03 0.00 16 1 0.01 -0.10 0.07 0.00 0.00 0.00 0.07 -0.16 0.14 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 -- 2723.7067 2729.4834 2758.0542 Red. masses -- 1.0943 1.0932 1.0722 Frc consts -- 4.7832 4.7986 4.8055 IR Inten -- 79.6043 76.9727 100.4205 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 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.07 -0.45 -0.09 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.03 0.07 -0.06 -0.01 0.02 -0.01 0.00 -0.01 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.06 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 -0.01 0.01 -0.01 0.00 0.00 -0.01 8 1 -0.03 0.06 -0.06 0.10 -0.19 0.18 0.03 -0.06 0.06 9 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 11 6 -0.02 -0.08 0.04 0.00 -0.01 0.01 0.00 0.00 0.00 12 1 -0.25 0.43 -0.43 -0.05 0.08 -0.08 0.00 0.00 0.00 13 6 0.01 0.00 0.01 -0.06 0.02 -0.05 0.00 0.00 0.00 14 1 -0.10 -0.04 -0.05 0.60 0.24 0.27 0.02 0.01 0.01 15 1 0.47 0.54 -0.01 0.08 0.09 0.00 0.00 0.00 0.00 16 1 -0.03 0.07 -0.06 0.20 -0.45 0.39 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 -- 2773.0165 2781.0581 2789.7973 Red. masses -- 1.0820 1.0554 1.0549 Frc consts -- 4.9021 4.8095 4.8372 IR Inten -- 157.6206 169.1111 124.5121 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 1 -0.13 0.85 0.17 -0.01 0.06 0.01 0.01 -0.07 -0.01 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.02 0.04 -0.04 -0.01 0.02 -0.02 0.01 -0.01 0.01 5 6 -0.01 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.13 0.07 0.43 0.01 0.01 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 1 0.02 -0.04 0.04 0.00 0.01 -0.01 -0.02 0.03 -0.03 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.01 0.00 0.00 0.05 0.00 0.03 -0.02 0.00 -0.02 12 1 0.02 -0.05 0.05 -0.21 0.46 -0.42 0.10 -0.22 0.20 13 6 0.00 0.00 0.00 -0.01 -0.03 0.01 -0.02 -0.05 0.01 14 1 0.03 0.01 0.02 0.25 0.09 0.12 0.52 0.18 0.25 15 1 0.05 0.06 0.00 -0.37 -0.48 0.04 0.18 0.24 -0.02 16 1 -0.01 0.02 -0.02 -0.12 0.22 -0.21 -0.24 0.44 -0.42 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 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 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 -- 1329.784051611.677251861.98865 X 0.99514 0.07505 0.06379 Y -0.07171 0.99601 -0.05308 Z -0.06752 0.04825 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) 0.06513 0.05374 0.04652 Rotational constants (GHZ): 1.35717 1.11979 0.96925 Zero-point vibrational energy 353110.8 (Joules/Mol) 84.39550 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 80.15 159.96 255.69 325.97 422.06 (Kelvin) 435.61 496.97 523.37 564.57 640.78 677.17 736.85 808.55 884.22 889.52 906.90 1004.22 1080.92 1181.65 1205.10 1243.76 1341.04 1365.18 1391.00 1481.30 1490.19 1499.20 1526.19 1544.87 1570.60 1609.09 1648.69 1720.01 1724.47 1763.07 1809.80 1886.63 1888.83 1914.24 1943.58 2499.38 2576.89 2594.65 3892.47 3914.34 3918.80 3927.11 3968.22 3989.75 4001.32 4013.89 Zero-point correction= 0.134493 (Hartree/Particle) Thermal correction to Energy= 0.144086 Thermal correction to Enthalpy= 0.145030 Thermal correction to Gibbs Free Energy= 0.099665 Sum of electronic and zero-point Energies= 0.102134 Sum of electronic and thermal Energies= 0.111727 Sum of electronic and thermal Enthalpies= 0.112671 Sum of electronic and thermal Free Energies= 0.067306 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.415 37.976 95.480 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.769 Vibrational 88.638 32.014 24.446 Vibration 1 0.596 1.975 4.604 Vibration 2 0.607 1.940 3.248 Vibration 3 0.628 1.870 2.352 Vibration 4 0.650 1.801 1.906 Vibration 5 0.688 1.686 1.455 Vibration 6 0.694 1.668 1.402 Vibration 7 0.724 1.585 1.187 Vibration 8 0.737 1.547 1.106 Vibration 9 0.760 1.486 0.991 Vibration 10 0.805 1.371 0.810 Vibration 11 0.828 1.315 0.736 Vibration 12 0.867 1.223 0.628 Vibration 13 0.918 1.114 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 0.143746D-45 -45.842404 -105.556035 Total V=0 0.104678D+17 16.019854 36.887076 Vib (Bot) 0.234811D-59 -59.629282 -137.301496 Vib (Bot) 1 0.370871D+01 0.569223 1.310684 Vib (Bot) 2 0.184173D+01 0.265226 0.610706 Vib (Bot) 3 0.113110D+01 0.053502 0.123192 Vib (Bot) 4 0.870644D+00 -0.060159 -0.138522 Vib (Bot) 5 0.650700D+00 -0.186619 -0.429707 Vib (Bot) 6 0.627147D+00 -0.202631 -0.466575 Vib (Bot) 7 0.535722D+00 -0.271061 -0.624140 Vib (Bot) 8 0.502614D+00 -0.298765 -0.687933 Vib (Bot) 9 0.456739D+00 -0.340332 -0.783642 Vib (Bot) 10 0.386492D+00 -0.412859 -0.950643 Vib (Bot) 11 0.358180D+00 -0.445898 -1.026718 Vib (Bot) 12 0.317443D+00 -0.498334 -1.147457 Vib (Bot) 13 0.276035D+00 -0.559036 -1.287228 Vib (Bot) 14 0.239320D+00 -0.621020 -1.429952 Vib (Bot) 15 0.236977D+00 -0.625294 -1.439792 Vib (V=0) 0.170992D+03 2.232975 5.141615 Vib (V=0) 1 0.424226D+01 0.627597 1.445097 Vib (V=0) 2 0.240840D+01 0.381728 0.878961 Vib (V=0) 3 0.173669D+01 0.239721 0.551978 Vib (V=0) 4 0.150400D+01 0.177249 0.408130 Vib (V=0) 5 0.132062D+01 0.120776 0.278098 Vib (V=0) 6 0.130207D+01 0.114634 0.263954 Vib (V=0) 7 0.123280D+01 0.090893 0.209289 Vib (V=0) 8 0.120896D+01 0.082411 0.189758 Vib (V=0) 9 0.117721D+01 0.070853 0.163146 Vib (V=0) 10 0.113196D+01 0.053832 0.123953 Vib (V=0) 11 0.111506D+01 0.047296 0.108904 Vib (V=0) 12 0.109226D+01 0.038325 0.088248 Vib (V=0) 13 0.107114D+01 0.029844 0.068719 Vib (V=0) 14 0.105432D+01 0.022974 0.052899 Vib (V=0) 15 0.105332D+01 0.022558 0.051943 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.715096D+06 5.854365 13.480172 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008624 -0.000072827 -0.000030180 2 1 -0.000011415 0.000005832 0.000011399 3 6 0.000022537 0.000026497 -0.000004704 4 1 0.000000538 0.000019145 -0.000032119 5 6 0.000014068 0.000044314 -0.000037629 6 1 0.000005895 0.000040897 0.000028320 7 6 0.000071090 -0.000066766 -0.000022740 8 1 0.000002749 0.000063159 0.000027521 9 6 -0.000044275 -0.000044178 -0.000005619 10 6 0.000013652 -0.000020280 0.000024142 11 6 0.000032644 0.000008418 -0.000024156 12 1 0.000002800 0.000002685 0.000002108 13 6 -0.000051012 0.000031092 -0.000031784 14 1 -0.000009641 -0.000004576 0.000009341 15 1 0.000001522 0.000004510 0.000008243 16 1 -0.000002133 0.000012303 0.000008478 17 8 -0.000021540 0.000030782 0.000041301 18 16 -0.000161729 -0.000021483 -0.000070859 19 8 0.000142871 -0.000059524 0.000098938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000161729 RMS 0.000044039 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000183474 RMS 0.000026215 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 0.00756 0.01020 0.01126 0.01405 Eigenvalues --- 0.01798 0.01973 0.02050 0.02262 0.02895 Eigenvalues --- 0.03560 0.03868 0.04373 0.04505 0.04939 Eigenvalues --- 0.05620 0.05752 0.08013 0.08482 0.08546 Eigenvalues --- 0.08717 0.09493 0.09669 0.09931 0.10449 Eigenvalues --- 0.10644 0.10689 0.13704 0.14378 0.15114 Eigenvalues --- 0.15567 0.16561 0.20011 0.25078 0.25911 Eigenvalues --- 0.26106 0.26826 0.26917 0.27074 0.27925 Eigenvalues --- 0.28087 0.28587 0.30252 0.32569 0.34545 Eigenvalues --- 0.36384 0.43387 0.48656 0.64560 0.77308 Eigenvalues --- 0.78141 Angle between quadratic step and forces= 77.16 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00112103 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03992 -0.00001 0.00000 -0.00003 -0.00003 2.03988 R2 2.86197 0.00000 0.00000 -0.00008 -0.00008 2.86189 R3 2.53715 0.00006 0.00000 0.00009 0.00009 2.53725 R4 2.09461 -0.00002 0.00000 -0.00003 -0.00003 2.09459 R5 2.88501 0.00000 0.00000 0.00003 0.00003 2.88504 R6 2.72903 -0.00006 0.00000 -0.00012 -0.00012 2.72892 R7 2.04652 0.00004 0.00000 0.00014 0.00014 2.04666 R8 2.82121 -0.00002 0.00000 -0.00012 -0.00012 2.82109 R9 2.08694 0.00007 0.00000 0.00025 0.00025 2.08719 R10 2.85316 0.00004 0.00000 0.00014 0.00014 2.85330 R11 3.55113 -0.00002 0.00000 0.00003 0.00003 3.55116 R12 2.80495 0.00002 0.00000 0.00007 0.00007 2.80502 R13 2.51968 -0.00004 0.00000 -0.00006 -0.00006 2.51962 R14 2.52328 0.00007 0.00000 0.00007 0.00007 2.52336 R15 2.04290 0.00000 0.00000 -0.00001 -0.00001 2.04289 R16 2.04474 0.00000 0.00000 0.00002 0.00002 2.04475 R17 2.04215 0.00001 0.00000 0.00004 0.00004 2.04219 R18 2.04066 0.00001 0.00000 0.00004 0.00004 2.04070 R19 3.21694 -0.00006 0.00000 -0.00038 -0.00038 3.21656 R20 2.75162 -0.00018 0.00000 -0.00037 -0.00037 2.75125 A1 2.07727 0.00001 0.00000 0.00010 0.00010 2.07737 A2 2.19884 0.00000 0.00000 -0.00004 -0.00004 2.19880 A3 2.00675 0.00000 0.00000 -0.00005 -0.00005 2.00670 A4 2.00197 0.00000 0.00000 0.00019 0.00019 2.00216 A5 1.89819 0.00002 0.00000 -0.00010 -0.00010 1.89809 A6 1.86375 0.00001 0.00000 0.00014 0.00014 1.86389 A7 1.99534 -0.00001 0.00000 0.00008 0.00008 1.99541 A8 1.80366 -0.00001 0.00000 -0.00034 -0.00034 1.80332 A9 1.89130 -0.00001 0.00000 0.00002 0.00002 1.89132 A10 2.18533 0.00003 0.00000 0.00020 0.00020 2.18553 A11 2.02640 -0.00002 0.00000 -0.00002 -0.00002 2.02638 A12 2.07143 -0.00001 0.00000 -0.00018 -0.00018 2.07125 A13 1.98953 -0.00002 0.00000 -0.00018 -0.00018 1.98935 A14 1.92222 0.00003 0.00000 0.00036 0.00036 1.92258 A15 1.82933 0.00000 0.00000 0.00017 0.00017 1.82951 A16 1.97257 -0.00001 0.00000 -0.00012 -0.00012 1.97246 A17 1.92068 0.00002 0.00000 0.00029 0.00029 1.92098 A18 1.81595 -0.00003 0.00000 -0.00054 -0.00054 1.81540 A19 1.96115 0.00000 0.00000 -0.00009 -0.00009 1.96106 A20 2.13028 -0.00001 0.00000 -0.00002 -0.00002 2.13025 A21 2.19175 0.00001 0.00000 0.00012 0.00012 2.19187 A22 1.96106 -0.00001 0.00000 -0.00002 -0.00003 1.96104 A23 2.13979 0.00001 0.00000 0.00004 0.00004 2.13983 A24 2.18229 0.00000 0.00000 -0.00002 -0.00002 2.18226 A25 2.15651 0.00000 0.00000 0.00001 0.00001 2.15653 A26 2.15359 0.00000 0.00000 -0.00005 -0.00005 2.15355 A27 1.97301 0.00000 0.00000 0.00004 0.00004 1.97305 A28 2.15411 0.00000 0.00000 -0.00003 -0.00003 2.15408 A29 2.15734 0.00000 0.00000 0.00004 0.00004 2.15738 A30 1.97159 0.00000 0.00000 0.00000 0.00000 1.97159 A31 2.03427 0.00001 0.00000 0.00019 0.00019 2.03446 A32 1.69180 0.00002 0.00000 -0.00008 -0.00008 1.69172 A33 1.86864 -0.00001 0.00000 -0.00003 -0.00003 1.86861 A34 1.94232 0.00000 0.00000 0.00010 0.00010 1.94242 D1 -0.01939 -0.00002 0.00000 -0.00086 -0.00086 -0.02025 D2 2.23950 0.00000 0.00000 -0.00068 -0.00068 2.23882 D3 -2.00616 -0.00001 0.00000 -0.00063 -0.00063 -2.00680 D4 3.09637 -0.00002 0.00000 -0.00048 -0.00048 3.09590 D5 -0.92792 0.00000 0.00000 -0.00030 -0.00030 -0.92822 D6 1.10960 -0.00001 0.00000 -0.00025 -0.00025 1.10935 D7 0.00198 0.00000 0.00000 0.00004 0.00004 0.00201 D8 -3.13329 0.00000 0.00000 0.00051 0.00051 -3.13279 D9 -3.11170 0.00000 0.00000 -0.00038 -0.00038 -3.11209 D10 0.03621 0.00001 0.00000 0.00009 0.00009 0.03630 D11 0.87900 0.00000 0.00000 0.00090 0.00090 0.87990 D12 -2.26572 0.00000 0.00000 0.00099 0.00099 -2.26472 D13 3.14156 0.00002 0.00000 0.00114 0.00114 -3.14049 D14 -0.00316 0.00001 0.00000 0.00123 0.00123 -0.00193 D15 -1.14081 -0.00001 0.00000 0.00077 0.00077 -1.14004 D16 1.99766 -0.00002 0.00000 0.00087 0.00087 1.99852 D17 -1.04283 0.00000 0.00000 0.00003 0.00003 -1.04280 D18 3.12250 0.00000 0.00000 -0.00008 -0.00008 3.12242 D19 0.99926 0.00002 0.00000 0.00000 0.00000 0.99926 D20 3.12407 0.00000 0.00000 -0.00032 -0.00032 3.12375 D21 0.88572 -0.00001 0.00000 -0.00032 -0.00032 0.88539 D22 -1.05801 0.00002 0.00000 0.00006 0.00006 -1.05795 D23 -0.01164 0.00000 0.00000 0.00012 0.00012 -0.01152 D24 -2.24999 0.00000 0.00000 0.00012 0.00012 -2.24987 D25 2.08947 0.00002 0.00000 0.00050 0.00050 2.08997 D26 -0.87375 0.00000 0.00000 0.00094 0.00094 -0.87282 D27 2.27785 0.00001 0.00000 0.00196 0.00196 2.27981 D28 -3.12137 0.00000 0.00000 0.00097 0.00097 -3.12040 D29 0.03023 0.00001 0.00000 0.00200 0.00200 0.03223 D30 1.07866 -0.00001 0.00000 0.00102 0.00102 1.07968 D31 -2.05292 0.00000 0.00000 0.00204 0.00204 -2.05088 D32 0.93816 0.00001 0.00000 -0.00010 -0.00010 0.93807 D33 2.94228 0.00000 0.00000 -0.00003 -0.00003 2.94225 D34 3.08440 0.00000 0.00000 -0.00005 -0.00005 3.08435 D35 -1.19467 0.00000 0.00000 0.00002 0.00002 -1.19465 D36 -1.08067 -0.00001 0.00000 -0.00035 -0.00035 -1.08102 D37 0.92344 -0.00001 0.00000 -0.00028 -0.00028 0.92316 D38 -0.00106 0.00000 0.00000 -0.00120 -0.00120 -0.00227 D39 3.13023 -0.00001 0.00000 -0.00226 -0.00226 3.12797 D40 -3.13940 0.00000 0.00000 -0.00130 -0.00130 -3.14070 D41 -0.00810 -0.00001 0.00000 -0.00236 -0.00236 -0.01046 D42 -0.00793 0.00000 0.00000 -0.00015 -0.00015 -0.00808 D43 -3.13596 0.00000 0.00000 -0.00039 -0.00039 -3.13635 D44 3.13011 0.00000 0.00000 -0.00004 -0.00004 3.13007 D45 0.00207 -0.00001 0.00000 -0.00028 -0.00028 0.00180 D46 3.12043 0.00000 0.00000 -0.00047 -0.00047 3.11996 D47 -0.00183 -0.00001 0.00000 -0.00081 -0.00081 -0.00265 D48 -0.00986 0.00001 0.00000 0.00069 0.00069 -0.00917 D49 -3.13212 0.00000 0.00000 0.00034 0.00034 -3.13177 D50 0.06212 0.00001 0.00000 0.00006 0.00006 0.06218 D51 -1.88193 0.00001 0.00000 0.00010 0.00010 -1.88183 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 18:47:20 2017.