Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 15672. 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 12-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Endo\Ex3_Endopro d_GS_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 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 2.81768 -1.07117 0.06493 C 1.58606 -1.39163 0.63654 C 0.5358 -0.45908 0.62373 C 0.72862 0.80043 0.02491 C 1.96904 1.10899 -0.55413 C 3.01062 0.18064 -0.53081 H -0.96167 -0.26968 2.15669 H 3.62831 -1.7984 0.07695 H 1.43644 -2.37056 1.08817 C -0.78858 -0.80163 1.20257 C -0.35703 1.83634 0.00159 H 2.121 2.07749 -1.02955 H 3.96998 0.42709 -0.98189 H -0.28631 2.49442 -0.89031 O -1.70068 1.33614 -0.04383 S -2.08515 -0.29022 0.0074 O -1.8077 -0.98015 -1.24755 H -0.88989 -1.87843 1.42389 H -0.3293 2.45937 0.9214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3951 estimate D2E/DX2 ! ! R2 R(1,6) 1.3997 estimate D2E/DX2 ! ! R3 R(1,8) 1.0891 estimate D2E/DX2 ! ! R4 R(2,3) 1.4046 estimate D2E/DX2 ! ! R5 R(2,9) 1.0884 estimate D2E/DX2 ! ! R6 R(3,4) 1.4079 estimate D2E/DX2 ! ! R7 R(3,10) 1.4854 estimate D2E/DX2 ! ! R8 R(4,5) 1.4033 estimate D2E/DX2 ! ! R9 R(4,11) 1.5008 estimate D2E/DX2 ! ! R10 R(5,6) 1.3954 estimate D2E/DX2 ! ! R11 R(5,12) 1.0895 estimate D2E/DX2 ! ! R12 R(6,13) 1.0884 estimate D2E/DX2 ! ! R13 R(7,10) 1.106 estimate D2E/DX2 ! ! R14 R(10,16) 1.836 estimate D2E/DX2 ! ! R15 R(10,18) 1.104 estimate D2E/DX2 ! ! R16 R(11,14) 1.1107 estimate D2E/DX2 ! ! R17 R(11,15) 1.4345 estimate D2E/DX2 ! ! R18 R(11,19) 1.1113 estimate D2E/DX2 ! ! R19 R(15,16) 1.672 estimate D2E/DX2 ! ! R20 R(16,17) 1.4587 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.1 estimate D2E/DX2 ! ! A2 A(2,1,8) 119.9466 estimate D2E/DX2 ! ! A3 A(6,1,8) 119.9523 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.2564 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.8654 estimate D2E/DX2 ! ! A6 A(3,2,9) 119.8769 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.6985 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.6655 estimate D2E/DX2 ! ! A9 A(4,3,10) 119.6146 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.5567 estimate D2E/DX2 ! ! A11 A(3,4,11) 121.6716 estimate D2E/DX2 ! ! A12 A(5,4,11) 118.768 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.4389 estimate D2E/DX2 ! ! A14 A(4,5,12) 119.9207 estimate D2E/DX2 ! ! A15 A(6,5,12) 119.6399 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.9473 estimate D2E/DX2 ! ! A17 A(1,6,13) 120.0277 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.0235 estimate D2E/DX2 ! ! A19 A(3,10,7) 111.3949 estimate D2E/DX2 ! ! A20 A(3,10,16) 108.1634 estimate D2E/DX2 ! ! A21 A(3,10,18) 112.6358 estimate D2E/DX2 ! ! A22 A(7,10,16) 108.486 estimate D2E/DX2 ! ! A23 A(7,10,18) 106.3687 estimate D2E/DX2 ! ! A24 A(16,10,18) 109.7174 estimate D2E/DX2 ! ! A25 A(4,11,14) 112.049 estimate D2E/DX2 ! ! A26 A(4,11,15) 115.9381 estimate D2E/DX2 ! ! A27 A(4,11,19) 110.8584 estimate D2E/DX2 ! ! A28 A(14,11,15) 103.9359 estimate D2E/DX2 ! ! A29 A(14,11,19) 109.3237 estimate D2E/DX2 ! ! A30 A(15,11,19) 104.1862 estimate D2E/DX2 ! ! A31 A(11,15,16) 123.6158 estimate D2E/DX2 ! ! A32 A(10,16,15) 97.3825 estimate D2E/DX2 ! ! A33 A(10,16,17) 107.0954 estimate D2E/DX2 ! ! A34 A(15,16,17) 112.9527 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.3191 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 179.2664 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -179.9491 estimate D2E/DX2 ! ! D4 D(8,1,2,9) -0.3635 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0614 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -179.6191 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 179.5685 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 0.0108 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.3127 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 178.6239 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.2727 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -0.9616 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0712 estimate D2E/DX2 ! ! D14 D(2,3,4,11) -179.2095 estimate D2E/DX2 ! ! D15 D(10,3,4,5) -178.2578 estimate D2E/DX2 ! ! D16 D(10,3,4,11) 2.4614 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 107.6191 estimate D2E/DX2 ! ! D18 D(2,3,10,16) -133.2414 estimate D2E/DX2 ! ! D19 D(2,3,10,18) -11.8076 estimate D2E/DX2 ! ! D20 D(4,3,10,7) -74.0683 estimate D2E/DX2 ! ! D21 D(4,3,10,16) 45.0712 estimate D2E/DX2 ! ! D22 D(4,3,10,18) 166.5049 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -0.452 estimate D2E/DX2 ! ! D24 D(3,4,5,12) 179.2769 estimate D2E/DX2 ! ! D25 D(11,4,5,6) 178.8496 estimate D2E/DX2 ! ! D26 D(11,4,5,12) -1.4215 estimate D2E/DX2 ! ! D27 D(3,4,11,14) -150.0145 estimate D2E/DX2 ! ! D28 D(3,4,11,15) -30.9399 estimate D2E/DX2 ! ! D29 D(3,4,11,19) 87.548 estimate D2E/DX2 ! ! D30 D(5,4,11,14) 30.6993 estimate D2E/DX2 ! ! D31 D(5,4,11,15) 149.7739 estimate D2E/DX2 ! ! D32 D(5,4,11,19) -91.7383 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.4486 estimate D2E/DX2 ! ! D34 D(4,5,6,13) -179.9936 estimate D2E/DX2 ! ! D35 D(12,5,6,1) -179.281 estimate D2E/DX2 ! ! D36 D(12,5,6,13) 0.2768 estimate D2E/DX2 ! ! D37 D(3,10,16,15) -59.282 estimate D2E/DX2 ! ! D38 D(3,10,16,17) 57.5423 estimate D2E/DX2 ! ! D39 D(7,10,16,15) 61.6818 estimate D2E/DX2 ! ! D40 D(7,10,16,17) 178.5061 estimate D2E/DX2 ! ! D41 D(18,10,16,15) 177.4974 estimate D2E/DX2 ! ! D42 D(18,10,16,17) -65.6782 estimate D2E/DX2 ! ! D43 D(4,11,15,16) 3.2091 estimate D2E/DX2 ! ! D44 D(14,11,15,16) 126.6314 estimate D2E/DX2 ! ! D45 D(19,11,15,16) -118.8877 estimate D2E/DX2 ! ! D46 D(11,15,16,10) 37.399 estimate D2E/DX2 ! ! D47 D(11,15,16,17) -74.7353 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.817675 -1.071171 0.064927 2 6 0 1.586056 -1.391628 0.636540 3 6 0 0.535800 -0.459084 0.623729 4 6 0 0.728620 0.800434 0.024913 5 6 0 1.969039 1.108988 -0.554128 6 6 0 3.010617 0.180635 -0.530813 7 1 0 -0.961669 -0.269683 2.156686 8 1 0 3.628308 -1.798397 0.076949 9 1 0 1.436436 -2.370555 1.088172 10 6 0 -0.788582 -0.801625 1.202572 11 6 0 -0.357030 1.836343 0.001587 12 1 0 2.121004 2.077488 -1.029553 13 1 0 3.969976 0.427094 -0.981886 14 1 0 -0.286306 2.494415 -0.890314 15 8 0 -1.700678 1.336138 -0.043825 16 16 0 -2.085152 -0.290221 0.007398 17 8 0 -1.807704 -0.980148 -1.247549 18 1 0 -0.889885 -1.878432 1.423892 19 1 0 -0.329297 2.459372 0.921403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395106 0.000000 3 C 2.427728 1.404578 0.000000 4 C 2.805113 2.431958 1.407887 0.000000 5 C 2.420022 2.795970 2.429068 1.403258 0.000000 6 C 1.399697 2.421590 2.804804 2.429093 1.395445 7 H 4.393322 3.171830 2.151335 2.923471 4.223541 8 H 1.089095 2.156246 3.414137 3.894203 3.406511 9 H 2.154820 1.088419 2.163463 3.418581 3.884332 10 C 3.791040 2.511454 1.485389 2.501075 3.786939 11 C 4.305392 3.820804 2.540313 1.500762 2.499692 12 H 3.405479 3.885460 3.417662 2.163677 1.089548 13 H 2.160651 3.407364 3.893183 3.414589 2.156781 14 H 4.822923 4.575844 3.419260 2.176531 2.668147 15 O 5.120789 4.325069 2.944535 2.488613 3.711985 16 S 4.964968 3.884158 2.697734 3.017805 4.325455 17 O 4.808847 3.903423 3.043879 3.350011 4.371397 18 H 4.030441 2.643328 2.165037 3.428268 4.583742 19 H 4.806425 4.310444 3.058494 2.162165 3.046814 6 7 8 9 10 6 C 0.000000 7 H 4.817104 0.000000 8 H 2.160436 5.265944 0.000000 9 H 3.407012 3.362483 2.480774 0.000000 10 C 4.289915 1.106009 4.665780 2.724947 0.000000 11 C 3.790233 3.073335 5.394435 4.700551 2.930440 12 H 2.153649 5.016393 4.303347 4.973779 4.662335 13 H 1.088383 5.887041 2.488107 4.304742 5.378241 14 H 4.043825 4.169000 5.889655 5.527222 3.936538 15 O 4.875310 2.822595 6.183687 4.986228 2.637320 16 S 5.145701 2.425299 5.909573 4.230537 1.836047 17 O 5.007729 3.579015 5.654560 4.232407 2.659619 18 H 4.824370 1.769241 4.715372 2.401388 1.103974 19 H 4.296114 3.061627 5.874039 5.145272 3.305163 11 12 13 14 15 11 C 0.000000 12 H 2.694820 0.000000 13 H 4.655769 2.478865 0.000000 14 H 1.110652 2.447112 4.732667 0.000000 15 O 1.434454 4.015783 5.819161 2.014596 0.000000 16 S 2.740203 4.936908 6.177200 3.434521 1.671971 17 O 3.405498 4.983112 5.952520 3.809837 2.612582 18 H 4.013283 5.543839 5.892492 4.984140 3.625609 19 H 1.111304 3.155319 5.122149 1.812566 2.018417 16 17 18 19 16 S 0.000000 17 O 1.458722 0.000000 18 H 2.440806 2.964102 0.000000 19 H 3.388022 4.326701 4.402647 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 -2.823430 -0.914149 0.155666 2 6 0 -1.609001 -1.421604 -0.306905 3 6 0 -0.509642 -0.567287 -0.492358 4 6 0 -0.635848 0.804735 -0.202922 5 6 0 -1.859738 1.302798 0.269477 6 6 0 -2.950167 0.449677 0.443883 7 1 0 1.001443 -0.815148 -2.003461 8 1 0 -3.672360 -1.581276 0.298445 9 1 0 -1.511204 -2.484777 -0.518456 10 6 0 0.796238 -1.102699 -0.955386 11 6 0 0.504435 1.760064 -0.401383 12 1 0 -1.960530 2.361455 0.506542 13 1 0 -3.896328 0.843229 0.810589 14 1 0 0.466378 2.609028 0.313711 15 8 0 1.818722 1.214579 -0.220399 16 16 0 2.114370 -0.397427 0.110535 17 8 0 1.795280 -0.763590 1.486026 18 1 0 0.839635 -2.205286 -0.921080 19 1 0 0.513948 2.154490 -1.440292 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9720928 0.7881607 0.6593762 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.335509201375 -1.727490637634 0.294165627182 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -3.040571336259 -2.686441327152 -0.579966420679 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -0.963082873681 -1.072017880356 -0.930421224633 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.201579310587 1.520727918801 -0.383466301248 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -3.514395959655 2.461930746121 0.509237052315 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -5.575007324284 0.849765659946 0.838817809610 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 H7 Shell 7 S 6 bf 25 - 25 1.892452741195 -1.540406536835 -3.785992174394 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 H8 Shell 8 S 6 bf 26 - 26 -6.939755449889 -2.988178658276 0.563980126097 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -2.855761299423 -4.695547786561 -0.979739792584 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 1.504671146106 -2.083798849457 -1.805418291245 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 0.953244801041 3.326038137564 -0.758503278280 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -3.704864842483 4.462503510402 0.957225044893 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -7.362993684655 1.593472437890 1.531791073533 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 0.881326039949 4.930348739511 0.592827629548 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O15 Shell 15 SP 6 bf 39 - 42 3.436886072581 2.295221296263 -0.416494314975 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 S16 Shell 16 SPD 6 bf 43 - 51 3.995580128384 -0.751028046622 0.208880449780 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 O17 Shell 17 SP 6 bf 52 - 55 3.392588160237 -1.442975717933 2.808181508736 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 H18 Shell 18 S 6 bf 56 - 56 1.586679424778 -4.167386184469 -1.740588682868 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 0.971221506011 4.071395990649 -2.721757808917 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5166800645 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) = -0.772089763789E-01 A.U. after 22 cycles NFock= 21 Conv=0.50D-08 -V/T= 0.9978 ********************************************************************** 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 -- -1.16061 -1.10338 -1.06661 -0.99937 -0.98192 Alpha occ. eigenvalues -- -0.92023 -0.86486 -0.80820 -0.78447 -0.70461 Alpha occ. eigenvalues -- -0.64915 -0.61400 -0.60553 -0.57989 -0.56725 Alpha occ. eigenvalues -- -0.54735 -0.52823 -0.52636 -0.51490 -0.49034 Alpha occ. eigenvalues -- -0.47702 -0.46810 -0.44766 -0.43997 -0.40669 Alpha occ. eigenvalues -- -0.39822 -0.35930 -0.35157 -0.32350 Alpha virt. eigenvalues -- 0.00063 0.00461 0.01189 0.03006 0.05317 Alpha virt. eigenvalues -- 0.09012 0.11516 0.12388 0.13862 0.16081 Alpha virt. eigenvalues -- 0.16983 0.17444 0.17879 0.18103 0.18814 Alpha virt. eigenvalues -- 0.19308 0.20037 0.20229 0.20957 0.21105 Alpha virt. eigenvalues -- 0.21653 0.22071 0.22261 0.22379 0.22715 Alpha virt. eigenvalues -- 0.23756 0.24178 0.27440 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16061 -1.10338 -1.06661 -0.99937 -0.98192 1 1 C 1S 0.03879 0.31538 -0.19849 -0.10293 0.37635 2 1PX 0.02194 0.09701 -0.04158 0.05713 0.03212 3 1PY 0.00956 0.07478 -0.03667 -0.10402 0.00178 4 1PZ -0.00437 -0.01678 0.00614 -0.03642 -0.00979 5 2 C 1S 0.07680 0.32294 -0.16513 0.21084 0.25499 6 1PX 0.03218 -0.00439 0.03383 0.14502 -0.12128 7 1PY 0.03038 0.12373 -0.04252 0.00397 0.00505 8 1PZ -0.00084 0.02150 -0.01827 -0.04451 0.03820 9 3 C 1S 0.19458 0.34956 -0.04125 0.38891 -0.09619 10 1PX 0.05638 -0.10114 0.08502 0.08821 -0.08684 11 1PY 0.01967 0.05662 0.05000 -0.11833 -0.14884 12 1PZ 0.00798 0.03381 -0.01973 -0.05006 0.00393 13 4 C 1S 0.15491 0.37769 0.06916 -0.05804 -0.39549 14 1PX 0.04274 -0.07702 0.13681 0.08760 -0.02962 15 1PY -0.03902 -0.05921 0.06419 -0.17607 -0.08998 16 1PZ -0.00762 0.00820 -0.02403 -0.06267 0.00664 17 5 C 1S 0.05697 0.34203 -0.09841 -0.30887 -0.19515 18 1PX 0.02430 0.02682 0.05761 0.04200 -0.16311 19 1PY -0.02306 -0.11714 0.05820 0.02391 -0.04633 20 1PZ -0.00957 -0.03182 -0.00511 -0.00847 0.04527 21 6 C 1S 0.03573 0.31781 -0.18348 -0.29507 0.18298 22 1PX 0.02043 0.11109 -0.03774 -0.04991 -0.04416 23 1PY -0.00580 -0.04053 0.03609 -0.03473 -0.14213 24 1PZ -0.00691 -0.04202 0.01860 0.00899 -0.01203 25 7 H 1S 0.08259 0.03725 0.02934 0.18717 -0.02675 26 8 H 1S 0.00834 0.08982 -0.06508 -0.03931 0.15807 27 9 H 1S 0.02611 0.09301 -0.05304 0.10820 0.10442 28 10 C 1S 0.23713 0.08122 0.03029 0.44594 -0.06248 29 1PX 0.02371 -0.08406 0.00719 -0.09486 0.03072 30 1PY 0.05884 0.02476 0.04057 0.01500 -0.02363 31 1PZ 0.07846 -0.00228 -0.01661 0.01393 -0.00404 32 11 C 1S 0.13840 0.17023 0.36039 -0.16165 -0.27354 33 1PX 0.03384 -0.04594 0.14918 -0.02104 0.20559 34 1PY -0.07554 -0.04640 -0.08137 -0.02183 -0.00200 35 1PZ 0.01619 0.00655 0.01613 -0.02699 0.00384 36 12 H 1S 0.01624 0.10327 -0.01907 -0.13359 -0.10110 37 13 H 1S 0.00741 0.09044 -0.05954 -0.11855 0.07470 38 14 H 1S 0.04193 0.06477 0.13037 -0.08934 -0.12504 39 15 O 1S 0.28674 0.04790 0.62553 -0.17032 0.43314 40 1PX -0.06856 -0.05933 -0.19119 0.05577 0.05897 41 1PY -0.12483 0.03424 -0.00036 -0.04990 -0.09655 42 1PZ 0.03415 -0.02235 -0.02804 -0.01730 0.01975 43 16 S 1S 0.57343 -0.16796 -0.05309 0.02659 0.08318 44 1PX -0.18068 0.00706 -0.02524 -0.06852 0.01272 45 1PY 0.00907 0.03230 0.17731 -0.05010 0.14032 46 1PZ 0.17273 -0.12590 -0.18236 -0.16482 -0.05021 47 1D 0 0.04642 -0.02785 -0.04171 -0.02203 -0.01828 48 1D+1 -0.00803 0.01164 0.01764 0.02248 0.00243 49 1D-1 -0.03035 0.01488 0.01052 0.01860 -0.00605 50 1D+2 -0.01174 0.00535 -0.01145 0.00945 -0.02365 51 1D-2 0.00447 -0.00419 -0.01567 0.00949 -0.00717 52 17 O 1S 0.47865 -0.25615 -0.33197 -0.23449 -0.09930 53 1PX 0.03300 -0.02938 -0.03627 -0.03361 -0.00041 54 1PY 0.07716 -0.02919 -0.00915 -0.03138 0.01706 55 1PZ -0.26289 0.10949 0.11418 0.04293 0.01596 56 18 H 1S 0.08334 0.02787 -0.00767 0.19464 -0.01522 57 19 H 1S 0.04504 0.06658 0.13794 -0.06159 -0.12117 6 7 8 9 10 O O O O O Eigenvalues -- -0.92023 -0.86486 -0.80820 -0.78447 -0.70461 1 1 C 1S 0.16989 0.27188 0.26244 -0.05532 0.20893 2 1PX 0.10191 -0.13743 -0.02773 0.15718 -0.07409 3 1PY -0.15996 0.06583 -0.10310 -0.21822 -0.12488 4 1PZ -0.06100 0.05360 -0.00962 -0.08697 -0.00472 5 2 C 1S 0.34551 -0.12297 -0.03926 0.32048 -0.14930 6 1PX -0.05209 -0.13262 -0.23153 -0.06169 -0.21539 7 1PY -0.00055 -0.06397 0.00271 -0.18307 -0.01257 8 1PZ 0.01351 0.02908 0.07556 -0.01228 0.05115 9 3 C 1S 0.07489 -0.19303 -0.16120 -0.25310 -0.12622 10 1PX -0.15117 0.19073 -0.00128 -0.08267 0.11633 11 1PY -0.03962 -0.07803 0.20599 -0.26096 0.12342 12 1PZ 0.03225 -0.07522 0.05511 -0.01390 -0.05461 13 4 C 1S 0.02668 -0.18255 0.23770 -0.13988 0.16362 14 1PX 0.12862 0.17100 0.06496 -0.14600 -0.15110 15 1PY 0.00846 0.14586 0.07414 0.30332 0.05242 16 1PZ -0.04357 -0.03746 -0.00945 0.10265 0.05281 17 5 C 1S -0.30932 -0.13755 -0.13249 0.31339 0.11180 18 1PX 0.11909 -0.12389 0.21328 0.04145 0.23510 19 1PY 0.02668 0.02521 -0.00370 0.18038 0.01846 20 1PZ -0.03193 0.04041 -0.06723 0.02102 -0.07044 21 6 C 1S -0.28323 0.24965 -0.17780 -0.18813 -0.20468 22 1PX -0.04487 -0.12301 -0.02666 0.12724 0.08330 23 1PY -0.14700 -0.12008 -0.20097 0.17251 -0.14030 24 1PZ -0.01336 0.01473 -0.02880 -0.00641 -0.05254 25 7 H 1S -0.13011 0.17204 -0.05209 0.05156 0.21435 26 8 H 1S 0.08225 0.16479 0.16596 -0.02447 0.17948 27 9 H 1S 0.15214 -0.02694 -0.04105 0.24964 -0.07714 28 10 C 1S -0.26096 0.32738 -0.12668 0.09283 0.24588 29 1PX -0.08940 0.08035 0.17922 0.12730 0.02550 30 1PY -0.02482 -0.04386 0.10276 -0.13030 -0.09304 31 1PZ 0.00391 -0.04209 0.05287 -0.02629 -0.19548 32 11 C 1S 0.29790 0.32566 0.02520 0.07284 -0.19853 33 1PX 0.03505 0.01379 -0.24014 -0.03425 0.01501 34 1PY 0.03577 0.08800 -0.06865 0.12857 -0.10315 35 1PZ -0.00676 -0.03948 0.00165 0.02828 0.04943 36 12 H 1S -0.13454 -0.03366 -0.08266 0.24651 0.03863 37 13 H 1S -0.13803 0.15176 -0.11405 -0.11384 -0.18172 38 14 H 1S 0.13760 0.16293 -0.01149 0.10597 -0.12046 39 15 O 1S -0.03996 -0.24067 -0.19236 -0.00988 0.20683 40 1PX -0.14976 -0.16742 0.10767 0.03657 0.05966 41 1PY 0.20094 0.15141 -0.28472 -0.01873 0.09291 42 1PZ -0.02207 -0.06617 0.04776 0.01341 -0.01936 43 16 S 1S -0.22251 0.00795 0.35015 0.15177 -0.29712 44 1PX 0.05611 -0.07149 -0.02059 0.00508 -0.00106 45 1PY -0.06075 -0.17854 0.09496 -0.02703 -0.02839 46 1PZ 0.18550 -0.07078 -0.11446 -0.05803 -0.01110 47 1D 0 0.02962 0.01206 -0.02341 -0.00319 0.00671 48 1D+1 -0.02319 0.01484 0.01149 0.00597 0.00561 49 1D-1 -0.01077 0.01949 0.00232 0.00736 0.00313 50 1D+2 0.01404 0.02817 -0.01680 -0.00666 -0.00350 51 1D-2 -0.00424 0.01284 -0.00615 0.00658 0.00745 52 17 O 1S 0.29132 -0.02801 -0.32223 -0.11932 0.30769 53 1PX 0.02086 -0.01789 0.00584 0.01219 -0.03203 54 1PY 0.00053 -0.04206 0.04363 -0.00283 -0.06215 55 1PZ -0.00101 -0.01522 -0.08311 -0.04581 0.17359 56 18 H 1S -0.10166 0.17164 -0.11247 0.12374 0.16663 57 19 H 1S 0.13886 0.18010 -0.00249 0.04491 -0.14359 11 12 13 14 15 O O O O O Eigenvalues -- -0.64915 -0.61400 -0.60553 -0.57989 -0.56725 1 1 C 1S -0.01634 -0.04394 0.06564 -0.14794 0.07911 2 1PX 0.22499 0.03886 -0.20315 0.18031 0.23957 3 1PY 0.13193 0.28154 0.05864 0.11928 0.02090 4 1PZ -0.03986 0.01496 0.11119 -0.00573 -0.06157 5 2 C 1S -0.05145 -0.00927 -0.09743 0.13778 -0.03221 6 1PX -0.07156 0.15463 0.18514 -0.02245 -0.17053 7 1PY 0.23884 0.15511 0.04439 -0.19487 0.21822 8 1PZ 0.07876 -0.06579 0.01962 0.01275 0.09285 9 3 C 1S -0.07894 -0.03201 0.09507 -0.20780 0.04336 10 1PX -0.16264 -0.18182 0.04111 -0.06427 0.13270 11 1PY 0.08481 -0.15891 -0.16577 0.03851 -0.02854 12 1PZ 0.10262 -0.07639 0.10410 0.10115 -0.04455 13 4 C 1S -0.06494 -0.00212 0.01750 0.16379 -0.19068 14 1PX -0.20311 -0.11453 -0.07733 0.15203 0.15275 15 1PY -0.14762 0.17596 0.05863 0.09809 -0.03102 16 1PZ 0.05719 -0.03246 0.22024 0.10867 0.04624 17 5 C 1S 0.00091 -0.12164 0.00716 -0.13431 0.03483 18 1PX 0.01970 0.12993 0.21950 0.02456 -0.20403 19 1PY -0.24668 -0.14400 0.06632 -0.25652 0.05535 20 1PZ -0.04392 -0.11209 0.03021 0.01159 0.12432 21 6 C 1S -0.07062 0.06366 -0.04037 0.15704 -0.04721 22 1PX 0.28187 -0.00387 -0.09862 -0.02976 0.26676 23 1PY -0.09113 -0.20517 -0.17949 0.03639 0.00379 24 1PZ -0.09965 -0.06061 0.04067 0.05135 -0.05667 25 7 H 1S 0.01102 0.12651 -0.18944 0.04478 0.10857 26 8 H 1S -0.17747 -0.15626 0.12513 -0.22501 -0.10403 27 9 H 1S -0.18726 -0.08270 -0.06590 0.20304 -0.19396 28 10 C 1S 0.02795 0.04666 0.00635 0.02162 0.05163 29 1PX 0.25742 -0.01497 -0.13106 0.19414 -0.12621 30 1PY -0.07228 -0.18349 -0.18461 -0.16199 0.24051 31 1PZ 0.03625 -0.21999 0.22645 -0.06390 -0.09496 32 11 C 1S -0.00888 0.10825 -0.03837 0.00488 0.06933 33 1PX 0.26722 -0.22736 0.03968 -0.07673 -0.02040 34 1PY 0.09816 0.26267 0.11271 -0.28911 0.10201 35 1PZ -0.03258 -0.06309 0.41935 0.29174 0.28522 36 12 H 1S -0.16148 -0.17346 0.04336 -0.24554 0.09345 37 13 H 1S -0.23488 -0.02918 0.00267 0.12021 -0.19927 38 14 H 1S 0.01755 0.16275 0.21598 -0.02946 0.21918 39 15 O 1S -0.01753 0.08721 0.04473 -0.05733 -0.12716 40 1PX -0.16919 0.37078 -0.02332 -0.22134 -0.08448 41 1PY 0.26658 -0.14092 0.18251 -0.10666 -0.15133 42 1PZ -0.10890 0.07117 0.29420 0.16609 0.28281 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1S 0.00000 0.00000 1.83438 44 1PX 0.00000 0.00000 0.00000 1.07473 45 1PY 0.00000 0.00000 0.00000 0.00000 0.73857 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 0.76695 47 1D 0 0.00000 0.09151 48 1D+1 0.00000 0.00000 0.09338 49 1D-1 0.00000 0.00000 0.00000 0.10802 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.05198 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D-2 0.01775 52 17 O 1S 0.00000 1.88394 53 1PX 0.00000 0.00000 1.77187 54 1PY 0.00000 0.00000 0.00000 1.65140 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.36795 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.81078 57 19 H 1S 0.00000 0.86076 Gross orbital populations: 1 1 1 C 1S 1.10528 2 1PX 1.02437 3 1PY 1.00492 4 1PZ 0.97659 5 2 C 1S 1.10822 6 1PX 0.98561 7 1PY 1.06835 8 1PZ 1.03208 9 3 C 1S 1.07875 10 1PX 0.92137 11 1PY 0.94389 12 1PZ 0.95549 13 4 C 1S 1.10108 14 1PX 0.98443 15 1PY 0.98574 16 1PZ 1.04007 17 5 C 1S 1.10515 18 1PX 0.97072 19 1PY 1.06044 20 1PZ 0.98888 21 6 C 1S 1.10479 22 1PX 1.04667 23 1PY 0.99013 24 1PZ 1.02286 25 7 H 1S 0.80712 26 8 H 1S 0.85443 27 9 H 1S 0.84620 28 10 C 1S 1.13317 29 1PX 1.11516 30 1PY 1.18801 31 1PZ 1.17273 32 11 C 1S 1.09685 33 1PX 0.80119 34 1PY 0.99357 35 1PZ 1.11936 36 12 H 1S 0.85289 37 13 H 1S 0.85009 38 14 H 1S 0.85355 39 15 O 1S 1.86245 40 1PX 1.38013 41 1PY 1.46550 42 1PZ 1.87778 43 16 S 1S 1.83438 44 1PX 1.07473 45 1PY 0.73857 46 1PZ 0.76695 47 1D 0 0.09151 48 1D+1 0.09338 49 1D-1 0.10802 50 1D+2 0.05198 51 1D-2 0.01775 52 17 O 1S 1.88394 53 1PX 1.77187 54 1PY 1.65140 55 1PZ 1.36795 56 18 H 1S 0.81078 57 19 H 1S 0.86076 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111151 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.194253 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.899500 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.111325 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125198 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.164447 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.807119 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854430 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846205 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.609073 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.010967 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852885 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850090 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.853551 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.585866 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.777251 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.675153 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.810779 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.860757 Mulliken charges: 1 1 C -0.111151 2 C -0.194253 3 C 0.100500 4 C -0.111325 5 C -0.125198 6 C -0.164447 7 H 0.192881 8 H 0.145570 9 H 0.153795 10 C -0.609073 11 C -0.010967 12 H 0.147115 13 H 0.149910 14 H 0.146449 15 O -0.585866 16 S 1.222749 17 O -0.675153 18 H 0.189221 19 H 0.139243 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034419 2 C -0.040458 3 C 0.100500 4 C -0.111325 5 C 0.021917 6 C -0.014537 10 C -0.226970 11 C 0.274725 15 O -0.585866 16 S 1.222749 17 O -0.675153 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6184 Y= 0.1599 Z= -3.7743 Tot= 3.8280 N-N= 3.445166800645D+02 E-N=-6.173553654165D+02 KE=-3.445379152798D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160610 -0.946822 2 O -1.103384 -1.079033 3 O -1.066610 -0.930374 4 O -0.999372 -0.990453 5 O -0.981918 -0.939560 6 O -0.920227 -0.884581 7 O -0.864862 -0.843797 8 O -0.808203 -0.729557 9 O -0.784475 -0.773745 10 O -0.704609 -0.677336 11 O -0.649154 -0.585668 12 O -0.614000 -0.546834 13 O -0.605530 -0.563889 14 O -0.579895 -0.574312 15 O -0.567249 -0.527877 16 O -0.547351 -0.484169 17 O -0.528226 -0.507404 18 O -0.526361 -0.456189 19 O -0.514897 -0.487300 20 O -0.490340 -0.426837 21 O -0.477016 -0.449573 22 O -0.468104 -0.387542 23 O -0.447663 -0.433642 24 O -0.439972 -0.360068 25 O -0.406693 -0.299235 26 O -0.398218 -0.294311 27 O -0.359301 -0.384733 28 O -0.351571 -0.381441 29 O -0.323497 -0.280617 30 V 0.000631 -0.244962 31 V 0.004607 -0.274506 32 V 0.011890 -0.160591 33 V 0.030057 -0.154390 34 V 0.053171 -0.121435 35 V 0.090118 -0.236923 36 V 0.115163 -0.137757 37 V 0.123885 -0.211235 38 V 0.138620 -0.195342 39 V 0.160813 -0.229685 40 V 0.169831 -0.217471 41 V 0.174435 -0.173056 42 V 0.178791 -0.214514 43 V 0.181034 -0.221548 44 V 0.188141 -0.220745 45 V 0.193079 -0.243353 46 V 0.200373 -0.248419 47 V 0.202286 -0.261650 48 V 0.209570 -0.247693 49 V 0.211051 -0.232294 50 V 0.216525 -0.130287 51 V 0.220709 -0.229565 52 V 0.222612 -0.147370 53 V 0.223793 -0.208084 54 V 0.227153 -0.189567 55 V 0.237557 -0.121035 56 V 0.241777 -0.103812 57 V 0.274403 -0.031708 Total kinetic energy from orbitals=-3.445379152798D+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 0.000058728 0.000033854 0.000099510 2 6 0.000042443 0.000027116 0.000033129 3 6 0.000021041 -0.000043311 -0.000045643 4 6 -0.000026780 -0.000000781 -0.000070558 5 6 0.000027764 -0.000038659 -0.000017745 6 6 0.000034698 0.000034690 0.000063681 7 1 0.000004784 -0.000022156 -0.000015575 8 1 -0.000002710 0.000014078 0.000014314 9 1 0.000003392 0.000005320 0.000004445 10 6 0.000014068 -0.000084176 -0.000066050 11 6 -0.000133959 0.000024773 -0.000184872 12 1 0.000001923 -0.000005519 -0.000002904 13 1 -0.000001326 0.000004925 0.000011194 14 1 -0.000058524 -0.000153951 0.000127502 15 8 0.000216616 0.000117991 0.000249312 16 16 -0.000074231 -0.000019860 0.000052529 17 8 -0.000108832 0.000198295 -0.000022920 18 1 0.000002044 0.000006590 -0.000018085 19 1 -0.000021138 -0.000099217 -0.000211264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249312 RMS 0.000082197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000263114 RMS 0.000093695 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01077 0.01135 0.01489 0.01607 0.01668 Eigenvalues --- 0.02077 0.02085 0.02095 0.02118 0.02120 Eigenvalues --- 0.02133 0.04493 0.05771 0.06619 0.07164 Eigenvalues --- 0.08011 0.09314 0.10238 0.12345 0.12453 Eigenvalues --- 0.15147 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.21046 0.21783 0.22000 0.22649 0.23133 Eigenvalues --- 0.24052 0.24654 0.31305 0.32462 0.32531 Eigenvalues --- 0.33026 0.33108 0.33246 0.34865 0.34917 Eigenvalues --- 0.34996 0.35000 0.37455 0.39568 0.40418 Eigenvalues --- 0.41478 0.44352 0.45263 0.45801 0.46252 Eigenvalues --- 0.92148 RFO step: Lambda=-2.13629751D-05 EMin= 1.07667844D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00689442 RMS(Int)= 0.00002378 Iteration 2 RMS(Cart)= 0.00002891 RMS(Int)= 0.00000261 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63637 0.00001 0.00000 -0.00002 -0.00002 2.63635 R2 2.64504 0.00000 0.00000 -0.00011 -0.00011 2.64493 R3 2.05809 -0.00001 0.00000 -0.00003 -0.00003 2.05806 R4 2.65427 0.00003 0.00000 0.00012 0.00012 2.65438 R5 2.05681 0.00000 0.00000 -0.00001 -0.00001 2.05680 R6 2.66052 -0.00002 0.00000 0.00021 0.00021 2.66073 R7 2.80698 0.00007 0.00000 0.00040 0.00040 2.80738 R8 2.65177 0.00003 0.00000 0.00012 0.00012 2.65189 R9 2.83603 0.00001 0.00000 0.00006 0.00006 2.83609 R10 2.63701 0.00000 0.00000 -0.00006 -0.00006 2.63695 R11 2.05895 0.00000 0.00000 -0.00001 -0.00001 2.05894 R12 2.05675 0.00000 0.00000 -0.00001 -0.00001 2.05673 R13 2.09005 -0.00002 0.00000 -0.00008 -0.00008 2.08998 R14 3.46963 0.00010 0.00000 0.00051 0.00051 3.47013 R15 2.08621 -0.00001 0.00000 -0.00003 -0.00003 2.08618 R16 2.09883 -0.00020 0.00000 -0.00061 -0.00061 2.09822 R17 2.71072 -0.00023 0.00000 -0.00075 -0.00075 2.70998 R18 2.10006 -0.00023 0.00000 -0.00071 -0.00071 2.09935 R19 3.15957 -0.00006 0.00000 -0.00035 -0.00035 3.15922 R20 2.75658 -0.00009 0.00000 -0.00010 -0.00010 2.75648 A1 2.09614 0.00000 0.00000 -0.00009 -0.00009 2.09605 A2 2.09346 0.00000 0.00000 0.00005 0.00005 2.09351 A3 2.09356 0.00000 0.00000 0.00004 0.00004 2.09360 A4 2.09887 0.00001 0.00000 0.00031 0.00031 2.09918 A5 2.09205 -0.00001 0.00000 -0.00015 -0.00015 2.09190 A6 2.09225 0.00000 0.00000 -0.00014 -0.00014 2.09211 A7 2.08913 -0.00001 0.00000 -0.00025 -0.00025 2.08888 A8 2.10601 0.00008 0.00000 -0.00063 -0.00063 2.10538 A9 2.08767 -0.00007 0.00000 0.00100 0.00099 2.08866 A10 2.08666 0.00000 0.00000 -0.00016 -0.00016 2.08649 A11 2.12357 -0.00007 0.00000 0.00072 0.00071 2.12428 A12 2.07289 0.00007 0.00000 -0.00061 -0.00060 2.07229 A13 2.10205 0.00001 0.00000 0.00028 0.00028 2.10234 A14 2.09301 0.00000 0.00000 -0.00011 -0.00011 2.09290 A15 2.08811 -0.00001 0.00000 -0.00016 -0.00016 2.08795 A16 2.09348 -0.00001 0.00000 -0.00011 -0.00011 2.09336 A17 2.09488 0.00000 0.00000 0.00007 0.00007 2.09495 A18 2.09481 0.00000 0.00000 0.00005 0.00005 2.09485 A19 1.94421 -0.00007 0.00000 -0.00113 -0.00113 1.94308 A20 1.88781 0.00022 0.00000 0.00291 0.00290 1.89071 A21 1.96586 -0.00005 0.00000 -0.00012 -0.00012 1.96575 A22 1.89344 -0.00018 0.00000 -0.00164 -0.00164 1.89180 A23 1.85648 0.00003 0.00000 -0.00052 -0.00052 1.85596 A24 1.91493 0.00005 0.00000 0.00036 0.00036 1.91529 A25 1.95562 0.00004 0.00000 0.00049 0.00049 1.95611 A26 2.02350 0.00023 0.00000 0.00176 0.00175 2.02525 A27 1.93484 -0.00010 0.00000 -0.00091 -0.00091 1.93394 A28 1.81402 -0.00003 0.00000 0.00006 0.00007 1.81409 A29 1.90806 0.00001 0.00000 -0.00020 -0.00020 1.90786 A30 1.81839 -0.00017 0.00000 -0.00132 -0.00132 1.81708 A31 2.15750 0.00002 0.00000 0.00045 0.00044 2.15795 A32 1.69965 -0.00009 0.00000 0.00057 0.00056 1.70021 A33 1.86917 0.00026 0.00000 0.00175 0.00175 1.87092 A34 1.97140 -0.00016 0.00000 -0.00119 -0.00119 1.97021 D1 -0.00557 -0.00007 0.00000 -0.00246 -0.00247 -0.00804 D2 3.12879 0.00000 0.00000 0.00069 0.00069 3.12947 D3 -3.14070 -0.00005 0.00000 -0.00208 -0.00208 3.14040 D4 -0.00635 0.00002 0.00000 0.00107 0.00107 -0.00527 D5 -0.00107 0.00002 0.00000 0.00084 0.00084 -0.00023 D6 -3.13495 0.00002 0.00000 0.00033 0.00033 -3.13462 D7 3.13406 0.00000 0.00000 0.00045 0.00045 3.13451 D8 0.00019 0.00000 0.00000 -0.00006 -0.00006 0.00013 D9 0.00546 0.00004 0.00000 0.00136 0.00136 0.00682 D10 3.11757 0.00008 0.00000 0.00620 0.00620 3.12378 D11 -3.12890 -0.00002 0.00000 -0.00179 -0.00179 -3.13069 D12 -0.01678 0.00002 0.00000 0.00305 0.00305 -0.01373 D13 0.00124 0.00003 0.00000 0.00135 0.00135 0.00259 D14 -3.12780 0.00008 0.00000 0.00625 0.00625 -3.12155 D15 -3.11119 -0.00001 0.00000 -0.00341 -0.00342 -3.11460 D16 0.04296 0.00004 0.00000 0.00148 0.00148 0.04444 D17 1.87831 -0.00011 0.00000 -0.01084 -0.01084 1.86747 D18 -2.32550 -0.00024 0.00000 -0.01168 -0.01168 -2.33719 D19 -0.20608 -0.00006 0.00000 -0.00930 -0.00930 -0.21539 D20 -1.29274 -0.00007 0.00000 -0.00602 -0.00602 -1.29875 D21 0.78664 -0.00020 0.00000 -0.00686 -0.00686 0.77978 D22 2.90606 -0.00002 0.00000 -0.00448 -0.00448 2.90158 D23 -0.00789 -0.00008 0.00000 -0.00299 -0.00299 -0.01088 D24 3.12897 0.00000 0.00000 0.00065 0.00065 3.12962 D25 3.12151 -0.00013 0.00000 -0.00773 -0.00773 3.11379 D26 -0.02481 -0.00005 0.00000 -0.00409 -0.00409 -0.02890 D27 -2.61825 0.00001 0.00000 0.00503 0.00503 -2.61322 D28 -0.54000 0.00017 0.00000 0.00679 0.00679 -0.53321 D29 1.52800 0.00003 0.00000 0.00559 0.00559 1.53359 D30 0.53580 0.00006 0.00000 0.00988 0.00989 0.54569 D31 2.61405 0.00022 0.00000 0.01164 0.01165 2.62569 D32 -1.60113 0.00009 0.00000 0.01045 0.01045 -1.59069 D33 0.00783 0.00005 0.00000 0.00190 0.00190 0.00973 D34 -3.14148 0.00006 0.00000 0.00241 0.00241 -3.13907 D35 -3.12904 -0.00002 0.00000 -0.00173 -0.00173 -3.13077 D36 0.00483 -0.00002 0.00000 -0.00122 -0.00122 0.00361 D37 -1.03467 0.00014 0.00000 0.00479 0.00479 -1.02987 D38 1.00430 0.00001 0.00000 0.00426 0.00426 1.00856 D39 1.07655 0.00007 0.00000 0.00418 0.00418 1.08073 D40 3.11552 -0.00006 0.00000 0.00365 0.00365 3.11917 D41 3.09791 0.00003 0.00000 0.00284 0.00284 3.10076 D42 -1.14630 -0.00011 0.00000 0.00231 0.00231 -1.14399 D43 0.05601 -0.00021 0.00000 -0.00859 -0.00859 0.04742 D44 2.21014 -0.00004 0.00000 -0.00684 -0.00684 2.20330 D45 -2.07498 -0.00010 0.00000 -0.00754 -0.00754 -2.08252 D46 0.65274 0.00001 0.00000 0.00280 0.00280 0.65554 D47 -1.30438 -0.00019 0.00000 0.00090 0.00090 -1.30347 Item Value Threshold Converged? Maximum Force 0.000263 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.036051 0.001800 NO RMS Displacement 0.006893 0.001200 NO Predicted change in Energy=-1.071422D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.820839 -1.069267 0.069191 2 6 0 1.587410 -1.392101 0.635517 3 6 0 0.535254 -0.461670 0.618783 4 6 0 0.727762 0.797888 0.019685 5 6 0 1.969129 1.107506 -0.556905 6 6 0 3.013003 0.181945 -0.527910 7 1 0 -0.956753 -0.277906 2.156836 8 1 0 3.633336 -1.794286 0.086095 9 1 0 1.438719 -2.370404 1.088792 10 6 0 -0.788300 -0.805291 1.199415 11 6 0 -0.356450 1.835391 -0.001485 12 1 0 2.121115 2.076171 -1.031975 13 1 0 3.973649 0.430291 -0.975176 14 1 0 -0.290115 2.490137 -0.895768 15 8 0 -1.701639 1.339569 -0.035355 16 16 0 -2.091283 -0.285413 0.014504 17 8 0 -1.826782 -0.971079 -1.245500 18 1 0 -0.890119 -1.882924 1.416354 19 1 0 -0.321549 2.461404 0.915602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395096 0.000000 3 C 2.427987 1.404640 0.000000 4 C 2.805297 2.431932 1.408000 0.000000 5 C 2.419865 2.795642 2.429105 1.403321 0.000000 6 C 1.399639 2.421466 2.805065 2.429316 1.395413 7 H 4.388019 3.166797 2.150688 2.926147 4.224280 8 H 1.089078 2.156254 3.414342 3.894373 3.406381 9 H 2.154716 1.088414 2.163428 3.418556 3.884007 10 C 3.791170 2.511239 1.485599 2.502077 3.787726 11 C 4.305485 3.821134 2.540937 1.500792 2.499325 12 H 3.405284 3.885135 3.417688 2.163661 1.089543 13 H 2.160636 3.407284 3.893438 3.414771 2.156774 14 H 4.824784 4.576211 3.418811 2.176657 2.670333 15 O 5.125058 4.327809 2.945513 2.489666 3.714889 16 S 4.974571 3.891426 2.700910 3.020030 4.330551 17 O 4.830986 3.920738 3.051928 3.354941 4.382193 18 H 4.030893 2.643628 2.165127 3.428554 4.583855 19 H 4.801734 4.309532 3.060486 2.161251 3.041138 6 7 8 9 10 6 C 0.000000 7 H 4.814383 0.000000 8 H 2.160395 5.258925 0.000000 9 H 3.406844 3.355227 2.480657 0.000000 10 C 4.290477 1.105969 4.665668 2.724229 0.000000 11 C 3.790016 3.079730 5.394499 4.701069 2.932893 12 H 2.153517 5.018313 4.303177 4.973464 4.663327 13 H 1.088376 5.883868 2.488143 4.304617 5.378817 14 H 4.046438 4.174310 5.891843 5.527405 3.936729 15 O 4.879606 2.824319 6.188518 4.988932 2.638043 16 S 5.154258 2.424211 5.920565 4.238183 1.836315 17 O 5.026721 3.579571 5.680115 4.250943 2.661492 18 H 4.824750 1.768852 4.715834 2.401753 1.103958 19 H 4.289393 3.073754 5.868568 5.145377 3.312055 11 12 13 14 15 11 C 0.000000 12 H 2.694107 0.000000 13 H 4.655335 2.478715 0.000000 14 H 1.110331 2.450296 4.735922 0.000000 15 O 1.434057 4.018617 5.823997 2.014080 0.000000 16 S 2.740020 4.941305 6.186687 3.431688 1.671787 17 O 3.403781 4.991714 5.973434 3.803114 2.611360 18 H 4.015089 5.544031 5.892930 4.982929 3.626360 19 H 1.110927 3.147708 5.113627 1.811871 2.016800 16 17 18 19 16 S 0.000000 17 O 1.458667 0.000000 18 H 2.441315 2.965513 0.000000 19 H 3.389534 4.326434 4.409900 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 -2.829061 -0.912923 0.154414 2 6 0 -1.613026 -1.422995 -0.300974 3 6 0 -0.511664 -0.570648 -0.484053 4 6 0 -0.637270 0.802213 -0.197797 5 6 0 -1.861991 1.302262 0.270518 6 6 0 -2.954774 0.451350 0.440676 7 1 0 0.993851 -0.829028 -1.998029 8 1 0 -3.679898 -1.578385 0.293438 9 1 0 -1.516341 -2.486447 -0.511609 10 6 0 0.793278 -1.108954 -0.947040 11 6 0 0.501935 1.757886 -0.400959 12 1 0 -1.962574 2.361611 0.504536 13 1 0 -3.902064 0.847058 0.802087 14 1 0 0.468164 2.605742 0.315166 15 8 0 1.817882 1.214020 -0.230627 16 16 0 2.118320 -0.395840 0.105472 17 8 0 1.812071 -0.753846 1.485962 18 1 0 0.836856 -2.211269 -0.905510 19 1 0 0.504700 2.153621 -1.439008 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9767304 0.7856630 0.6574052 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 344.4170576927 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Endo\Ex3_Endoprod_GS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001479 -0.000730 -0.000226 Ang= 0.19 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) = -0.772252032802E-01 A.U. after 14 cycles NFock= 13 Conv=0.45D-08 -V/T= 0.9978 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 -0.000002464 -0.000041526 -0.000032982 2 6 0.000027403 0.000083065 0.000169791 3 6 -0.000059807 0.000052738 -0.000008945 4 6 -0.000050786 -0.000150568 0.000101741 5 6 0.000023392 0.000087424 0.000164455 6 6 0.000006588 0.000004589 -0.000017859 7 1 0.000006923 0.000012684 0.000061883 8 1 0.000001950 0.000008261 0.000021133 9 1 -0.000019959 -0.000028008 -0.000050296 10 6 0.000012017 0.000057252 -0.000310684 11 6 -0.000099327 -0.000059286 -0.000288200 12 1 -0.000027986 -0.000022120 -0.000076701 13 1 -0.000002734 0.000002605 -0.000003986 14 1 0.000031690 -0.000086762 -0.000048157 15 8 0.000088545 0.000007568 0.000296272 16 16 0.000024612 -0.000133894 0.000083049 17 8 0.000010234 0.000130427 0.000042751 18 1 -0.000010466 -0.000004144 -0.000103633 19 1 0.000040176 0.000079695 0.000000369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310684 RMS 0.000093521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000178334 RMS 0.000057092 Search for a local minimum. Step number 2 out of a maximum of 111 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 1 2 DE= -1.62D-05 DEPred=-1.07D-05 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 3.75D-02 DXNew= 5.0454D-01 1.1262D-01 Trust test= 1.51D+00 RLast= 3.75D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00375 0.01139 0.01483 0.01643 0.01715 Eigenvalues --- 0.02058 0.02083 0.02118 0.02120 0.02131 Eigenvalues --- 0.02552 0.04530 0.05851 0.06597 0.07169 Eigenvalues --- 0.07738 0.09339 0.10253 0.12377 0.12478 Eigenvalues --- 0.15035 0.15999 0.16000 0.16000 0.16002 Eigenvalues --- 0.21104 0.21694 0.22000 0.22644 0.23617 Eigenvalues --- 0.24407 0.24776 0.31305 0.32504 0.32656 Eigenvalues --- 0.33034 0.33246 0.34525 0.34875 0.34918 Eigenvalues --- 0.34999 0.35003 0.37596 0.39524 0.40648 Eigenvalues --- 0.41477 0.44349 0.45288 0.45804 0.46259 Eigenvalues --- 0.92109 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.44470875D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.08306 -1.08306 Iteration 1 RMS(Cart)= 0.01384086 RMS(Int)= 0.00010895 Iteration 2 RMS(Cart)= 0.00012941 RMS(Int)= 0.00002391 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63635 0.00000 -0.00002 -0.00004 -0.00006 2.63629 R2 2.64493 0.00002 -0.00012 -0.00003 -0.00014 2.64480 R3 2.05806 0.00000 -0.00003 -0.00002 -0.00005 2.05801 R4 2.65438 -0.00002 0.00013 -0.00004 0.00008 2.65447 R5 2.05680 0.00001 -0.00001 0.00004 0.00003 2.05684 R6 2.66073 -0.00015 0.00023 -0.00030 -0.00008 2.66065 R7 2.80738 -0.00015 0.00043 -0.00068 -0.00025 2.80713 R8 2.65189 -0.00002 0.00013 -0.00004 0.00008 2.65198 R9 2.83609 -0.00003 0.00006 -0.00010 -0.00005 2.83603 R10 2.63695 0.00001 -0.00007 -0.00002 -0.00008 2.63687 R11 2.05894 0.00001 -0.00001 0.00006 0.00005 2.05899 R12 2.05673 0.00000 -0.00001 0.00000 -0.00001 2.05672 R13 2.08998 0.00006 -0.00008 0.00038 0.00030 2.09028 R14 3.47013 -0.00018 0.00055 -0.00171 -0.00116 3.46897 R15 2.08618 -0.00002 -0.00003 -0.00009 -0.00013 2.08605 R16 2.09822 -0.00001 -0.00066 0.00002 -0.00064 2.09758 R17 2.70998 -0.00007 -0.00081 -0.00048 -0.00129 2.70868 R18 2.09935 0.00005 -0.00077 0.00040 -0.00037 2.09897 R19 3.15922 -0.00002 -0.00038 -0.00041 -0.00078 3.15844 R20 2.75648 -0.00010 -0.00011 -0.00020 -0.00032 2.75617 A1 2.09605 -0.00002 -0.00010 -0.00020 -0.00030 2.09575 A2 2.09351 0.00001 0.00005 0.00005 0.00010 2.09362 A3 2.09360 0.00001 0.00004 0.00015 0.00019 2.09380 A4 2.09918 -0.00001 0.00033 0.00034 0.00066 2.09984 A5 2.09190 0.00000 -0.00016 -0.00017 -0.00033 2.09157 A6 2.09211 0.00000 -0.00015 -0.00018 -0.00033 2.09177 A7 2.08888 0.00003 -0.00027 -0.00015 -0.00042 2.08846 A8 2.10538 -0.00001 -0.00068 -0.00153 -0.00216 2.10321 A9 2.08866 -0.00002 0.00108 0.00168 0.00268 2.09135 A10 2.08649 0.00002 -0.00018 -0.00009 -0.00025 2.08624 A11 2.12428 0.00003 0.00076 0.00185 0.00253 2.12680 A12 2.07229 -0.00005 -0.00066 -0.00175 -0.00235 2.06993 A13 2.10234 -0.00001 0.00031 0.00028 0.00057 2.10291 A14 2.09290 0.00000 -0.00012 -0.00019 -0.00031 2.09259 A15 2.08795 0.00001 -0.00017 -0.00009 -0.00026 2.08769 A16 2.09336 -0.00002 -0.00012 -0.00016 -0.00029 2.09308 A17 2.09495 0.00001 0.00008 0.00014 0.00021 2.09516 A18 2.09485 0.00000 0.00005 0.00002 0.00007 2.09492 A19 1.94308 -0.00004 -0.00122 -0.00053 -0.00174 1.94135 A20 1.89071 0.00015 0.00315 0.00352 0.00661 1.89733 A21 1.96575 -0.00005 -0.00013 -0.00122 -0.00134 1.96441 A22 1.89180 -0.00007 -0.00177 -0.00066 -0.00243 1.88937 A23 1.85596 0.00005 -0.00056 0.00021 -0.00036 1.85560 A24 1.91529 -0.00004 0.00039 -0.00144 -0.00104 1.91425 A25 1.95611 -0.00003 0.00053 -0.00083 -0.00028 1.95584 A26 2.02525 0.00004 0.00190 0.00148 0.00328 2.02853 A27 1.93394 -0.00006 -0.00098 -0.00102 -0.00198 1.93196 A28 1.81409 0.00006 0.00007 0.00063 0.00074 1.81483 A29 1.90786 0.00002 -0.00021 -0.00002 -0.00024 1.90763 A30 1.81708 -0.00004 -0.00143 -0.00016 -0.00156 1.81552 A31 2.15795 -0.00002 0.00048 0.00031 0.00068 2.15863 A32 1.70021 -0.00002 0.00061 0.00036 0.00090 1.70110 A33 1.87092 0.00005 0.00190 0.00050 0.00240 1.87332 A34 1.97021 -0.00011 -0.00128 -0.00199 -0.00327 1.96694 D1 -0.00804 0.00000 -0.00267 0.00100 -0.00167 -0.00971 D2 3.12947 -0.00004 0.00074 -0.00320 -0.00246 3.12701 D3 3.14040 0.00001 -0.00225 0.00104 -0.00121 3.13919 D4 -0.00527 -0.00003 0.00116 -0.00317 -0.00200 -0.00728 D5 -0.00023 0.00001 0.00091 0.00055 0.00145 0.00122 D6 -3.13462 0.00002 0.00036 0.00107 0.00143 -3.13319 D7 3.13451 0.00000 0.00049 0.00051 0.00100 3.13551 D8 0.00013 0.00001 -0.00006 0.00103 0.00097 0.00110 D9 0.00682 -0.00001 0.00147 -0.00205 -0.00057 0.00625 D10 3.12378 -0.00004 0.00672 -0.00196 0.00475 3.12853 D11 -3.13069 0.00003 -0.00194 0.00216 0.00022 -3.13047 D12 -0.01373 0.00000 0.00330 0.00225 0.00554 -0.00819 D13 0.00259 0.00002 0.00146 0.00154 0.00300 0.00560 D14 -3.12155 0.00001 0.00677 0.00115 0.00792 -3.11363 D15 -3.11460 0.00004 -0.00370 0.00150 -0.00221 -3.11681 D16 0.04444 0.00003 0.00160 0.00111 0.00271 0.04715 D17 1.86747 -0.00005 -0.01174 -0.01018 -0.02191 1.84556 D18 -2.33719 -0.00008 -0.01265 -0.00908 -0.02175 -2.35894 D19 -0.21539 -0.00005 -0.01008 -0.00925 -0.01933 -0.23472 D20 -1.29875 -0.00008 -0.00652 -0.01011 -0.01662 -1.31538 D21 0.77978 -0.00010 -0.00743 -0.00901 -0.01647 0.76331 D22 2.90158 -0.00007 -0.00486 -0.00918 -0.01405 2.88753 D23 -0.01088 -0.00001 -0.00323 0.00000 -0.00324 -0.01412 D24 3.12962 -0.00005 0.00071 -0.00449 -0.00379 3.12584 D25 3.11379 0.00000 -0.00837 0.00041 -0.00795 3.10584 D26 -0.02890 -0.00004 -0.00443 -0.00408 -0.00849 -0.03739 D27 -2.61322 0.00005 0.00545 0.01213 0.01760 -2.59562 D28 -0.53321 0.00014 0.00735 0.01342 0.02079 -0.51242 D29 1.53359 0.00008 0.00606 0.01347 0.01952 1.55311 D30 0.54569 0.00003 0.01071 0.01173 0.02245 0.56814 D31 2.62569 0.00013 0.01261 0.01302 0.02564 2.65134 D32 -1.59069 0.00007 0.01131 0.01307 0.02437 -1.56632 D33 0.00973 0.00000 0.00206 -0.00105 0.00102 0.01075 D34 -3.13907 -0.00001 0.00261 -0.00157 0.00104 -3.13803 D35 -3.13077 0.00004 -0.00187 0.00343 0.00156 -3.12921 D36 0.00361 0.00003 -0.00132 0.00290 0.00158 0.00519 D37 -1.02987 0.00007 0.00519 0.00489 0.01010 -1.01977 D38 1.00856 -0.00004 0.00461 0.00302 0.00764 1.01620 D39 1.08073 0.00007 0.00453 0.00593 0.01046 1.09120 D40 3.11917 -0.00005 0.00395 0.00406 0.00800 3.12717 D41 3.10076 0.00006 0.00308 0.00503 0.00812 3.10888 D42 -1.14399 -0.00006 0.00250 0.00316 0.00566 -1.13834 D43 0.04742 -0.00015 -0.00931 -0.01793 -0.02725 0.02017 D44 2.20330 -0.00012 -0.00740 -0.01759 -0.02500 2.17830 D45 -2.08252 -0.00008 -0.00816 -0.01743 -0.02558 -2.10809 D46 0.65554 0.00000 0.00303 0.00872 0.01172 0.66726 D47 -1.30347 -0.00001 0.00098 0.00859 0.00957 -1.29390 Item Value Threshold Converged? Maximum Force 0.000178 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.058127 0.001800 NO RMS Displacement 0.013836 0.001200 NO Predicted change in Energy=-1.619771D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.825888 -1.065671 0.077442 2 6 0 1.590258 -1.391517 0.637132 3 6 0 0.534699 -0.465037 0.613267 4 6 0 0.726568 0.794479 0.013979 5 6 0 1.969386 1.106016 -0.558543 6 6 0 3.016529 0.184479 -0.522194 7 1 0 -0.949623 -0.299370 2.159072 8 1 0 3.640957 -1.787565 0.101156 9 1 0 1.442154 -2.369943 1.090375 10 6 0 -0.787747 -0.813535 1.193180 11 6 0 -0.355363 1.834305 -0.007971 12 1 0 2.119786 2.073349 -1.036880 13 1 0 3.978345 0.435153 -0.965614 14 1 0 -0.298255 2.476365 -0.911620 15 8 0 -1.703035 1.346147 -0.014573 16 16 0 -2.101305 -0.276507 0.028718 17 8 0 -1.857541 -0.949918 -1.241841 18 1 0 -0.889697 -1.893840 1.395969 19 1 0 -0.304777 2.472576 0.899647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395067 0.000000 3 C 2.428460 1.404684 0.000000 4 C 2.805589 2.431636 1.407956 0.000000 5 C 2.419566 2.794825 2.428924 1.403365 0.000000 6 C 1.399565 2.421167 2.805463 2.429713 1.395371 7 H 4.378914 3.155959 2.149458 2.933861 4.228611 8 H 1.089050 2.156268 3.414700 3.894639 3.406195 9 H 2.154502 1.088431 2.163278 3.418224 3.883194 10 C 3.790357 2.509613 1.485467 2.503871 3.788798 11 C 4.305521 3.821979 2.542660 1.500764 2.497597 12 H 3.404959 3.884329 3.417440 2.163533 1.089569 13 H 2.160693 3.407122 3.893829 3.415080 2.156775 14 H 4.825405 4.574453 3.416275 2.176175 2.672960 15 O 5.131908 4.331893 2.946527 2.491610 3.720247 16 S 4.990229 3.903978 2.706613 3.023920 4.338982 17 O 4.867075 3.951312 3.065836 3.361194 4.397627 18 H 4.028641 2.641654 2.164025 3.427720 4.581878 19 H 4.795444 4.311761 3.068600 2.159650 3.027478 6 7 8 9 10 6 C 0.000000 7 H 4.811825 0.000000 8 H 2.160424 5.246252 0.000000 9 H 3.406480 3.339159 2.480414 0.000000 10 C 4.290811 1.106127 4.664190 2.721292 0.000000 11 C 3.788932 3.098675 5.394481 4.702460 2.939520 12 H 2.153342 5.026448 4.302993 4.972650 4.664871 13 H 1.088369 5.881161 2.488434 4.304407 5.379149 14 H 4.048727 4.190242 5.892725 5.524826 3.936143 15 O 4.886864 2.828442 6.196111 4.992239 2.638303 16 S 5.168001 2.421838 5.938191 4.250375 1.835702 17 O 5.055819 3.579628 5.721781 4.282954 2.663154 18 H 4.822589 1.768686 4.713243 2.399498 1.103891 19 H 4.276459 3.112180 5.861332 5.151518 3.334359 11 12 13 14 15 11 C 0.000000 12 H 2.691126 0.000000 13 H 4.653571 2.478509 0.000000 14 H 1.109992 2.454595 4.739068 0.000000 15 O 1.433374 4.023419 5.832020 2.013825 0.000000 16 S 2.739560 4.947215 6.201394 3.422503 1.671377 17 O 3.395713 5.000129 6.004355 3.778866 2.608059 18 H 4.019406 5.542051 5.890595 4.977294 3.626108 19 H 1.110729 3.128582 5.096609 1.811282 2.014886 16 17 18 19 16 S 0.000000 17 O 1.458500 0.000000 18 H 2.439904 2.964077 0.000000 19 H 3.397571 4.325565 4.433289 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 -2.838443 -0.910085 0.152957 2 6 0 -1.620574 -1.424814 -0.292082 3 6 0 -0.515312 -0.576553 -0.470930 4 6 0 -0.639361 0.797782 -0.191369 5 6 0 -1.865253 1.302072 0.269408 6 6 0 -2.961789 0.455186 0.435101 7 1 0 0.982106 -0.862619 -1.986210 8 1 0 -3.692231 -1.572644 0.287466 9 1 0 -1.525202 -2.489456 -0.497321 10 6 0 0.788062 -1.122665 -0.928741 11 6 0 0.498533 1.754112 -0.398551 12 1 0 -1.963635 2.362054 0.501616 13 1 0 -3.909974 0.854824 0.789757 14 1 0 0.473535 2.594987 0.325596 15 8 0 1.816988 1.210893 -0.253118 16 16 0 2.124728 -0.394141 0.097115 17 8 0 1.838860 -0.731732 1.486912 18 1 0 0.830691 -2.224021 -0.867322 19 1 0 0.487101 2.159645 -1.432539 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9852566 0.7816810 0.6542840 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 344.2776593949 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Endo\Ex3_Endoprod_GS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003194 -0.001193 -0.000247 Ang= 0.39 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) = -0.772484167777E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 0.9978 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 -0.000034434 -0.000078500 -0.000082466 2 6 0.000043736 -0.000062933 0.000017250 3 6 -0.000015595 0.000244313 -0.000054995 4 6 -0.000109233 -0.000338564 0.000338477 5 6 0.000060942 0.000117738 0.000029336 6 6 -0.000019811 -0.000000226 -0.000065269 7 1 0.000031277 0.000032213 0.000137134 8 1 0.000006382 0.000005805 0.000021856 9 1 0.000009547 -0.000020316 0.000010141 10 6 -0.000189685 0.000197846 -0.000252394 11 6 -0.000064606 -0.000062467 -0.000391488 12 1 0.000008422 0.000018273 -0.000010496 13 1 0.000001150 0.000004933 0.000004203 14 1 0.000128291 0.000020581 -0.000265651 15 8 -0.000059962 0.000058136 0.000518234 16 16 0.000103062 -0.000117141 0.000013128 17 8 0.000152938 -0.000113155 -0.000054383 18 1 -0.000041466 -0.000141015 -0.000087026 19 1 -0.000010956 0.000234479 0.000174410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000518234 RMS 0.000145792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000307556 RMS 0.000085283 Search for a local minimum. Step number 3 out of a maximum of 111 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 1 2 3 DE= -2.32D-05 DEPred=-1.62D-05 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 8.99D-02 DXNew= 5.0454D-01 2.6966D-01 Trust test= 1.43D+00 RLast= 8.99D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00164 0.01173 0.01487 0.01639 0.01791 Eigenvalues --- 0.02083 0.02118 0.02120 0.02130 0.02143 Eigenvalues --- 0.02647 0.04611 0.06182 0.06623 0.07171 Eigenvalues --- 0.07858 0.09400 0.10323 0.12366 0.12503 Eigenvalues --- 0.15785 0.15999 0.16000 0.16002 0.16008 Eigenvalues --- 0.21219 0.21715 0.22000 0.22643 0.23690 Eigenvalues --- 0.24557 0.25804 0.31352 0.32509 0.32913 Eigenvalues --- 0.33112 0.33421 0.34854 0.34916 0.34987 Eigenvalues --- 0.35000 0.35609 0.38694 0.39696 0.40803 Eigenvalues --- 0.41478 0.44524 0.45347 0.45805 0.46262 Eigenvalues --- 0.92348 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.47076173D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.78771 -0.76244 -0.02527 Iteration 1 RMS(Cart)= 0.01694895 RMS(Int)= 0.00019102 Iteration 2 RMS(Cart)= 0.00022095 RMS(Int)= 0.00006095 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63629 0.00000 -0.00004 -0.00005 -0.00008 2.63622 R2 2.64480 0.00004 -0.00011 -0.00001 -0.00009 2.64470 R3 2.05801 0.00000 -0.00004 -0.00002 -0.00006 2.05794 R4 2.65447 0.00009 0.00007 0.00049 0.00055 2.65502 R5 2.05684 0.00002 0.00003 0.00008 0.00010 2.05694 R6 2.66065 -0.00018 -0.00006 -0.00009 -0.00019 2.66046 R7 2.80713 -0.00006 -0.00019 0.00035 0.00019 2.80731 R8 2.65198 0.00008 0.00007 0.00044 0.00050 2.65247 R9 2.83603 0.00008 -0.00004 0.00073 0.00065 2.83669 R10 2.63687 0.00001 -0.00006 -0.00005 -0.00010 2.63676 R11 2.05899 0.00002 0.00004 0.00008 0.00012 2.05911 R12 2.05672 0.00000 -0.00001 -0.00001 -0.00002 2.05670 R13 2.09028 0.00013 0.00023 0.00048 0.00071 2.09099 R14 3.46897 -0.00031 -0.00090 -0.00149 -0.00235 3.46662 R15 2.08605 0.00013 -0.00010 0.00060 0.00050 2.08656 R16 2.09758 0.00023 -0.00052 0.00056 0.00004 2.09762 R17 2.70868 0.00007 -0.00104 -0.00040 -0.00146 2.70723 R18 2.09897 0.00028 -0.00031 0.00058 0.00026 2.09924 R19 3.15844 0.00013 -0.00062 0.00002 -0.00059 3.15786 R20 2.75617 0.00013 -0.00025 0.00016 -0.00009 2.75608 A1 2.09575 -0.00001 -0.00024 -0.00013 -0.00036 2.09538 A2 2.09362 0.00000 0.00008 0.00005 0.00013 2.09375 A3 2.09380 0.00001 0.00015 0.00008 0.00023 2.09403 A4 2.09984 -0.00002 0.00053 0.00027 0.00077 2.10060 A5 2.09157 0.00000 -0.00026 -0.00026 -0.00051 2.09106 A6 2.09177 0.00002 -0.00027 0.00000 -0.00025 2.09152 A7 2.08846 0.00003 -0.00034 -0.00016 -0.00049 2.08798 A8 2.10321 -0.00005 -0.00172 -0.00112 -0.00272 2.10050 A9 2.09135 0.00002 0.00214 0.00128 0.00326 2.09461 A10 2.08624 0.00002 -0.00020 -0.00021 -0.00038 2.08586 A11 2.12680 0.00016 0.00201 0.00213 0.00393 2.13074 A12 2.06993 -0.00017 -0.00187 -0.00190 -0.00362 2.06632 A13 2.10291 -0.00002 0.00046 0.00027 0.00069 2.10359 A14 2.09259 0.00001 -0.00025 -0.00004 -0.00027 2.09232 A15 2.08769 0.00000 -0.00021 -0.00023 -0.00042 2.08727 A16 2.09308 0.00000 -0.00023 -0.00005 -0.00028 2.09280 A17 2.09516 0.00000 0.00017 0.00006 0.00023 2.09539 A18 2.09492 0.00000 0.00006 0.00000 0.00006 2.09498 A19 1.94135 0.00001 -0.00140 -0.00030 -0.00169 1.93965 A20 1.89733 -0.00007 0.00528 0.00139 0.00658 1.90391 A21 1.96441 0.00001 -0.00106 -0.00062 -0.00164 1.96277 A22 1.88937 0.00009 -0.00195 0.00039 -0.00156 1.88781 A23 1.85560 0.00002 -0.00030 0.00019 -0.00013 1.85547 A24 1.91425 -0.00006 -0.00081 -0.00106 -0.00182 1.91243 A25 1.95584 -0.00010 -0.00021 -0.00094 -0.00109 1.95475 A26 2.02853 -0.00015 0.00263 0.00084 0.00318 2.03171 A27 1.93196 0.00008 -0.00158 0.00002 -0.00149 1.93047 A28 1.81483 0.00016 0.00058 0.00126 0.00195 1.81678 A29 1.90763 0.00002 -0.00019 0.00017 -0.00004 1.90758 A30 1.81552 0.00001 -0.00126 -0.00132 -0.00251 1.81301 A31 2.15863 -0.00008 0.00055 -0.00060 -0.00035 2.15828 A32 1.70110 0.00011 0.00072 -0.00005 0.00051 1.70161 A33 1.87332 -0.00019 0.00194 -0.00009 0.00186 1.87518 A34 1.96694 0.00002 -0.00260 -0.00071 -0.00330 1.96365 D1 -0.00971 0.00003 -0.00138 -0.00089 -0.00227 -0.01198 D2 3.12701 0.00000 -0.00192 0.00104 -0.00089 3.12612 D3 3.13919 0.00000 -0.00101 -0.00201 -0.00302 3.13617 D4 -0.00728 -0.00002 -0.00155 -0.00008 -0.00164 -0.00891 D5 0.00122 -0.00001 0.00117 0.00010 0.00126 0.00248 D6 -3.13319 -0.00001 0.00113 -0.00068 0.00045 -3.13273 D7 3.13551 0.00001 0.00080 0.00122 0.00201 3.13752 D8 0.00110 0.00001 0.00076 0.00043 0.00120 0.00230 D9 0.00625 -0.00001 -0.00041 0.00074 0.00033 0.00658 D10 3.12853 -0.00007 0.00390 0.00034 0.00422 3.13275 D11 -3.13047 0.00001 0.00013 -0.00118 -0.00105 -3.13152 D12 -0.00819 -0.00004 0.00444 -0.00158 0.00284 -0.00535 D13 0.00560 -0.00001 0.00240 0.00018 0.00258 0.00818 D14 -3.11363 -0.00008 0.00640 -0.00092 0.00547 -3.10816 D15 -3.11681 0.00004 -0.00183 0.00061 -0.00122 -3.11804 D16 0.04715 -0.00002 0.00217 -0.00049 0.00166 0.04881 D17 1.84556 0.00000 -0.01753 -0.00718 -0.02470 1.82086 D18 -2.35894 0.00008 -0.01743 -0.00601 -0.02348 -2.38242 D19 -0.23472 -0.00004 -0.01546 -0.00679 -0.02226 -0.25698 D20 -1.31538 -0.00005 -0.01325 -0.00760 -0.02084 -1.33622 D21 0.76331 0.00003 -0.01315 -0.00643 -0.01962 0.74369 D22 2.88753 -0.00009 -0.01118 -0.00720 -0.01840 2.86912 D23 -0.01412 0.00003 -0.00263 -0.00097 -0.00361 -0.01773 D24 3.12584 -0.00001 -0.00297 0.00063 -0.00234 3.12350 D25 3.10584 0.00010 -0.00646 0.00015 -0.00629 3.09954 D26 -0.03739 0.00005 -0.00679 0.00175 -0.00502 -0.04242 D27 -2.59562 0.00007 0.01399 0.01301 0.02706 -2.56856 D28 -0.51242 0.00009 0.01655 0.01458 0.03117 -0.48125 D29 1.55311 0.00006 0.01552 0.01344 0.02894 1.58206 D30 0.56814 0.00001 0.01793 0.01190 0.02987 0.59801 D31 2.65134 0.00002 0.02049 0.01346 0.03398 2.68532 D32 -1.56632 0.00000 0.01946 0.01233 0.03176 -1.53456 D33 0.01075 -0.00002 0.00085 0.00084 0.00169 0.01244 D34 -3.13803 -0.00002 0.00088 0.00162 0.00250 -3.13553 D35 -3.12921 0.00002 0.00119 -0.00077 0.00043 -3.12878 D36 0.00519 0.00002 0.00122 0.00002 0.00124 0.00643 D37 -1.01977 -0.00004 0.00808 0.00138 0.00952 -1.01025 D38 1.01620 -0.00003 0.00613 0.00055 0.00670 1.02290 D39 1.09120 -0.00001 0.00835 0.00206 0.01042 1.10161 D40 3.12717 0.00000 0.00639 0.00123 0.00760 3.13477 D41 3.10888 0.00003 0.00647 0.00193 0.00843 3.11731 D42 -1.13834 0.00004 0.00451 0.00110 0.00561 -1.13273 D43 0.02017 -0.00009 -0.02168 -0.02061 -0.04230 -0.02214 D44 2.17830 -0.00019 -0.01987 -0.02033 -0.04021 2.13809 D45 -2.10809 -0.00011 -0.02034 -0.02017 -0.04047 -2.14857 D46 0.66726 0.00007 0.00930 0.01266 0.02190 0.68916 D47 -1.29390 0.00022 0.00756 0.01301 0.02059 -1.27331 Item Value Threshold Converged? Maximum Force 0.000308 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.056165 0.001800 NO RMS Displacement 0.016935 0.001200 NO Predicted change in Energy=-1.451460D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.830848 -1.062176 0.085725 2 6 0 1.592997 -1.391456 0.638355 3 6 0 0.533928 -0.468732 0.608262 4 6 0 0.724952 0.790868 0.009122 5 6 0 1.969338 1.104482 -0.559492 6 6 0 3.019895 0.187242 -0.515823 7 1 0 -0.942045 -0.326642 2.163223 8 1 0 3.648858 -1.780391 0.117076 9 1 0 1.446129 -2.369775 1.092361 10 6 0 -0.787528 -0.823665 1.186780 11 6 0 -0.354615 1.833561 -0.016448 12 1 0 2.118611 2.071121 -1.039724 13 1 0 3.983160 0.440987 -0.954292 14 1 0 -0.309929 2.455913 -0.934493 15 8 0 -1.704292 1.354232 0.014710 16 16 0 -2.111202 -0.266242 0.045553 17 8 0 -1.887262 -0.922655 -1.237437 18 1 0 -0.890005 -1.907536 1.370864 19 1 0 -0.284609 2.490823 0.876377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395027 0.000000 3 C 2.429211 1.404974 0.000000 4 C 2.806143 2.431455 1.407853 0.000000 5 C 2.419279 2.793953 2.428796 1.403628 0.000000 6 C 1.399515 2.420837 2.806047 2.430369 1.395316 7 H 4.369408 3.144119 2.148624 2.944122 4.235261 8 H 1.089016 2.156286 3.415334 3.895158 3.406028 9 H 2.154200 1.088486 2.163430 3.418065 3.882374 10 C 3.789704 2.507998 1.485566 2.506230 3.790452 11 C 4.306148 3.823963 2.545648 1.501109 2.495438 12 H 3.404624 3.883511 3.417299 2.163657 1.089631 13 H 2.160777 3.406941 3.894402 3.415626 2.156750 14 H 4.825171 4.571348 3.412585 2.175722 2.676200 15 O 5.139218 4.335879 2.947054 2.493719 3.726612 16 S 5.005895 3.916454 2.711892 3.026976 4.346927 17 O 4.902121 3.981278 3.078118 3.363589 4.409337 18 H 4.026284 2.639736 2.163170 3.426924 4.579778 19 H 4.791138 4.319044 3.082345 2.158979 3.010637 6 7 8 9 10 6 C 0.000000 7 H 4.810231 0.000000 8 H 2.160494 5.232255 0.000000 9 H 3.406073 3.320318 2.480034 0.000000 10 C 4.291533 1.106502 4.662737 2.718197 0.000000 11 C 3.787751 3.124502 5.395023 4.705335 2.948902 12 H 2.153087 5.037435 4.302788 4.971879 4.667200 13 H 1.088357 5.879268 2.488796 4.304149 5.379869 14 H 4.050911 4.211653 5.892713 5.520792 3.934912 15 O 4.895025 2.832395 6.204236 4.995469 2.637696 16 S 5.181597 2.419732 5.956178 4.263246 1.834457 17 O 5.082597 3.579546 5.763597 4.316667 2.663840 18 H 4.820270 1.769115 4.710566 2.397656 1.104158 19 H 4.261977 3.166433 5.855934 5.164060 3.366765 11 12 13 14 15 11 C 0.000000 12 H 2.687076 0.000000 13 H 4.651355 2.478139 0.000000 14 H 1.110012 2.461087 4.742460 0.000000 15 O 1.432604 4.029931 5.841240 2.014680 0.000000 16 S 2.738361 4.953021 6.216198 3.408109 1.671067 17 O 3.381797 5.004878 6.033369 3.740919 2.604911 18 H 4.025802 5.540074 5.888094 4.968988 3.625099 19 H 1.110869 3.102106 5.076123 1.811384 2.012414 16 17 18 19 16 S 0.000000 17 O 1.458454 0.000000 18 H 2.437543 2.961038 0.000000 19 H 3.410003 4.323024 4.467279 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 -2.848407 -0.906066 0.151097 2 6 0 -1.628686 -1.426591 -0.281841 3 6 0 -0.518801 -0.583117 -0.456938 4 6 0 -0.640506 0.792900 -0.185248 5 6 0 -1.867724 1.302501 0.266875 6 6 0 -2.968731 0.460570 0.427632 7 1 0 0.970495 -0.904127 -1.972041 8 1 0 -3.705942 -1.564869 0.279815 9 1 0 -1.535712 -2.492489 -0.481890 10 6 0 0.783048 -1.139320 -0.907196 11 6 0 0.496718 1.750339 -0.393479 12 1 0 -1.963896 2.363603 0.495152 13 1 0 -3.918071 0.865269 0.773311 14 1 0 0.483146 2.578966 0.344979 15 8 0 1.816948 1.205413 -0.282123 16 16 0 2.130781 -0.393406 0.089028 17 8 0 1.863416 -0.704549 1.488597 18 1 0 0.824351 -2.239306 -0.820647 19 1 0 0.468753 2.173235 -1.420322 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9945006 0.7778677 0.6512628 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 344.1467443529 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Endo\Ex3_Endoprod_GS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003845 -0.001095 -0.000055 Ang= 0.46 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) = -0.772714970723E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9978 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 -0.000111447 -0.000102391 -0.000061381 2 6 0.000049779 -0.000032056 0.000018898 3 6 0.000020029 0.000325309 -0.000177598 4 6 -0.000192147 -0.000410441 0.000451979 5 6 0.000102786 0.000143228 0.000082767 6 6 -0.000086561 0.000040128 -0.000100470 7 1 0.000069432 0.000004481 0.000093508 8 1 -0.000005593 -0.000013360 -0.000024064 9 1 -0.000002486 -0.000004801 0.000002355 10 6 -0.000199930 0.000213249 -0.000076002 11 6 0.000100236 -0.000079087 -0.000460166 12 1 0.000007066 0.000016466 0.000017656 13 1 -0.000003912 -0.000008754 -0.000019934 14 1 0.000193863 0.000017193 -0.000333057 15 8 -0.000166996 0.000135911 0.000737419 16 16 0.000046447 -0.000051733 -0.000112418 17 8 0.000238400 -0.000332356 -0.000193699 18 1 -0.000017298 -0.000145095 -0.000040580 19 1 -0.000041669 0.000284108 0.000194788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000737419 RMS 0.000190776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000370750 RMS 0.000127141 Search for a local minimum. Step number 4 out of a maximum of 111 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 1 2 3 4 DE= -2.31D-05 DEPred=-1.45D-05 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 5.0454D-01 3.6868D-01 Trust test= 1.59D+00 RLast= 1.23D-01 DXMaxT set to 3.69D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00061 0.01216 0.01496 0.01637 0.01787 Eigenvalues --- 0.02084 0.02118 0.02120 0.02135 0.02186 Eigenvalues --- 0.02831 0.04626 0.06248 0.06695 0.07178 Eigenvalues --- 0.08402 0.09522 0.10395 0.12365 0.12514 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16921 Eigenvalues --- 0.21484 0.21771 0.22000 0.22667 0.23687 Eigenvalues --- 0.24561 0.26311 0.31414 0.32514 0.32947 Eigenvalues --- 0.33125 0.33422 0.34863 0.34916 0.34995 Eigenvalues --- 0.35000 0.35605 0.39246 0.40258 0.41469 Eigenvalues --- 0.41961 0.44731 0.45345 0.45805 0.46623 Eigenvalues --- 0.93408 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-4.15461636D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.92668 -0.25237 -0.95203 0.27771 Iteration 1 RMS(Cart)= 0.03153501 RMS(Int)= 0.00071944 Iteration 2 RMS(Cart)= 0.00082082 RMS(Int)= 0.00025881 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00025881 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63622 -0.00008 -0.00010 -0.00027 -0.00031 2.63591 R2 2.64470 0.00005 -0.00015 0.00000 -0.00004 2.64466 R3 2.05794 0.00000 -0.00009 -0.00004 -0.00013 2.05782 R4 2.65502 0.00002 0.00053 0.00032 0.00080 2.65582 R5 2.05694 0.00001 0.00012 0.00001 0.00013 2.05707 R6 2.66046 -0.00028 -0.00030 -0.00039 -0.00086 2.65960 R7 2.80731 -0.00009 -0.00011 0.00040 0.00041 2.80772 R8 2.65247 0.00005 0.00048 0.00043 0.00085 2.65332 R9 2.83669 -0.00002 0.00055 0.00043 0.00081 2.83750 R10 2.63676 -0.00006 -0.00013 -0.00029 -0.00038 2.63639 R11 2.05911 0.00001 0.00015 0.00002 0.00017 2.05927 R12 2.05670 0.00000 -0.00003 -0.00001 -0.00004 2.05666 R13 2.09099 0.00007 0.00088 0.00023 0.00111 2.09210 R14 3.46662 -0.00025 -0.00310 -0.00111 -0.00403 3.46259 R15 2.08656 0.00014 0.00039 0.00066 0.00106 2.08761 R16 2.09762 0.00029 -0.00023 0.00038 0.00016 2.09777 R17 2.70723 0.00020 -0.00201 -0.00049 -0.00263 2.70460 R18 2.09924 0.00032 0.00019 0.00029 0.00048 2.09972 R19 3.15786 0.00026 -0.00097 0.00029 -0.00065 3.15721 R20 2.75608 0.00036 -0.00027 0.00045 0.00018 2.75626 A1 2.09538 -0.00002 -0.00051 -0.00018 -0.00066 2.09473 A2 2.09375 0.00001 0.00018 0.00009 0.00026 2.09401 A3 2.09403 0.00001 0.00034 0.00008 0.00040 2.09443 A4 2.10060 -0.00002 0.00107 0.00035 0.00130 2.10190 A5 2.09106 0.00001 -0.00065 -0.00019 -0.00078 2.09028 A6 2.09152 0.00001 -0.00042 -0.00016 -0.00052 2.09100 A7 2.08798 0.00005 -0.00066 -0.00015 -0.00077 2.08721 A8 2.10050 -0.00012 -0.00380 -0.00160 -0.00491 2.09559 A9 2.09461 0.00007 0.00456 0.00176 0.00574 2.10035 A10 2.08586 0.00002 -0.00047 -0.00025 -0.00056 2.08531 A11 2.13074 0.00024 0.00515 0.00293 0.00725 2.13799 A12 2.06632 -0.00026 -0.00477 -0.00265 -0.00677 2.05955 A13 2.10359 -0.00003 0.00094 0.00034 0.00112 2.10471 A14 2.09232 0.00001 -0.00042 -0.00012 -0.00046 2.09186 A15 2.08727 0.00001 -0.00052 -0.00022 -0.00066 2.08661 A16 2.09280 -0.00001 -0.00042 -0.00011 -0.00052 2.09228 A17 2.09539 0.00000 0.00033 0.00007 0.00039 2.09578 A18 2.09498 0.00000 0.00009 0.00005 0.00013 2.09511 A19 1.93965 0.00002 -0.00243 -0.00087 -0.00329 1.93637 A20 1.90391 -0.00021 0.00975 0.00154 0.01099 1.91490 A21 1.96277 0.00004 -0.00239 -0.00068 -0.00292 1.95985 A22 1.88781 0.00021 -0.00263 0.00046 -0.00217 1.88564 A23 1.85547 -0.00001 -0.00022 -0.00006 -0.00033 1.85514 A24 1.91243 -0.00004 -0.00248 -0.00040 -0.00271 1.90972 A25 1.95475 -0.00017 -0.00133 -0.00147 -0.00256 1.95219 A26 2.03171 -0.00023 0.00467 0.00122 0.00466 2.03637 A27 1.93047 0.00016 -0.00246 0.00021 -0.00195 1.92851 A28 1.81678 0.00021 0.00228 0.00208 0.00483 1.82161 A29 1.90758 0.00002 -0.00014 0.00022 0.00000 1.90758 A30 1.81301 0.00003 -0.00301 -0.00225 -0.00494 1.80807 A31 2.15828 -0.00015 0.00001 -0.00137 -0.00269 2.15559 A32 1.70161 0.00014 0.00092 -0.00079 -0.00054 1.70107 A33 1.87518 -0.00033 0.00286 0.00010 0.00300 1.87818 A34 1.96365 0.00014 -0.00493 -0.00030 -0.00513 1.95852 D1 -0.01198 0.00008 -0.00255 0.00013 -0.00245 -0.01443 D2 3.12612 0.00000 -0.00268 0.00095 -0.00175 3.12437 D3 3.13617 0.00006 -0.00304 0.00008 -0.00297 3.13320 D4 -0.00891 -0.00001 -0.00317 0.00090 -0.00227 -0.01118 D5 0.00248 -0.00002 0.00192 0.00007 0.00199 0.00447 D6 -3.13273 -0.00001 0.00129 -0.00012 0.00119 -3.13154 D7 3.13752 0.00000 0.00241 0.00012 0.00251 3.14003 D8 0.00230 0.00000 0.00178 -0.00007 0.00171 0.00402 D9 0.00658 -0.00005 -0.00045 -0.00014 -0.00057 0.00602 D10 3.13275 -0.00011 0.00539 0.00060 0.00594 3.13869 D11 -3.13152 0.00002 -0.00032 -0.00096 -0.00126 -3.13278 D12 -0.00535 -0.00003 0.00552 -0.00022 0.00525 -0.00011 D13 0.00818 -0.00004 0.00404 -0.00005 0.00399 0.01217 D14 -3.10816 -0.00012 0.00867 -0.00125 0.00735 -3.10081 D15 -3.11804 0.00002 -0.00168 -0.00076 -0.00244 -3.12048 D16 0.04881 -0.00006 0.00295 -0.00196 0.00092 0.04973 D17 1.82086 0.00004 -0.03465 -0.00991 -0.04453 1.77633 D18 -2.38242 0.00019 -0.03318 -0.00889 -0.04224 -2.42465 D19 -0.25698 0.00001 -0.03108 -0.00878 -0.03992 -0.29690 D20 -1.33622 -0.00002 -0.02885 -0.00918 -0.03803 -1.37425 D21 0.74369 0.00013 -0.02738 -0.00817 -0.03573 0.70795 D22 2.86912 -0.00005 -0.02528 -0.00805 -0.03341 2.83571 D23 -0.01773 0.00009 -0.00470 0.00025 -0.00448 -0.02221 D24 3.12350 0.00000 -0.00491 0.00099 -0.00395 3.11955 D25 3.09954 0.00018 -0.00905 0.00148 -0.00749 3.09205 D26 -0.04242 0.00009 -0.00925 0.00222 -0.00696 -0.04938 D27 -2.56856 0.00007 0.03554 0.01960 0.05538 -2.51318 D28 -0.48125 0.00004 0.04102 0.02213 0.06332 -0.41793 D29 1.58206 0.00005 0.03843 0.02018 0.05855 1.64061 D30 0.59801 -0.00002 0.04007 0.01838 0.05862 0.65663 D31 2.68532 -0.00004 0.04555 0.02091 0.06655 2.75187 D32 -1.53456 -0.00004 0.04296 0.01896 0.06179 -1.47277 D33 0.01244 -0.00007 0.00173 -0.00026 0.00149 0.01393 D34 -3.13553 -0.00007 0.00235 -0.00007 0.00229 -3.13324 D35 -3.12878 0.00003 0.00193 -0.00100 0.00095 -3.12783 D36 0.00643 0.00002 0.00255 -0.00081 0.00175 0.00818 D37 -1.01025 -0.00012 0.01430 0.00119 0.01573 -0.99452 D38 1.02290 0.00000 0.01018 0.00058 0.01081 1.03372 D39 1.10161 -0.00008 0.01555 0.00133 0.01694 1.11855 D40 3.13477 0.00003 0.01142 0.00071 0.01202 -3.13640 D41 3.11731 0.00000 0.01250 0.00129 0.01392 3.13122 D42 -1.13273 0.00011 0.00837 0.00067 0.00900 -1.12373 D43 -0.02214 -0.00006 -0.05519 -0.03095 -0.08611 -0.10825 D44 2.13809 -0.00026 -0.05222 -0.03047 -0.08269 2.05540 D45 -2.14857 -0.00014 -0.05266 -0.03029 -0.08276 -2.23133 D46 0.68916 0.00012 0.02742 0.01927 0.04644 0.73560 D47 -1.27331 0.00037 0.02528 0.01964 0.04493 -1.22838 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000127 0.000300 YES Maximum Displacement 0.108330 0.001800 NO RMS Displacement 0.031463 0.001200 NO Predicted change in Energy=-2.515491D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.838975 -1.056054 0.100214 2 6 0 1.597675 -1.391168 0.641068 3 6 0 0.532624 -0.475127 0.600057 4 6 0 0.722199 0.784669 0.001940 5 6 0 1.969576 1.102689 -0.558727 6 6 0 3.025522 0.192580 -0.503690 7 1 0 -0.928384 -0.377003 2.170110 8 1 0 3.661385 -1.768532 0.142990 9 1 0 1.452583 -2.369646 1.095474 10 6 0 -0.787275 -0.841872 1.175307 11 6 0 -0.353747 1.831458 -0.032530 12 1 0 2.116930 2.068393 -1.041626 13 1 0 3.990932 0.451450 -0.934323 14 1 0 -0.334263 2.413052 -0.977876 15 8 0 -1.704025 1.368660 0.072035 16 16 0 -2.127337 -0.247540 0.076030 17 8 0 -1.936750 -0.870733 -1.228837 18 1 0 -0.891026 -1.931487 1.324882 19 1 0 -0.248368 2.526173 0.828204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394865 0.000000 3 C 2.430345 1.405400 0.000000 4 C 2.806896 2.430887 1.407397 0.000000 5 C 2.418726 2.792337 2.428398 1.404077 0.000000 6 C 1.399496 2.420222 2.806890 2.431364 1.395117 7 H 4.351847 3.122095 2.146913 2.962240 4.246671 8 H 1.088950 2.156243 3.416278 3.895837 3.405663 9 H 2.153636 1.088557 2.163554 3.417452 3.880822 10 C 3.788323 2.505020 1.485782 2.510167 3.793207 11 C 4.306835 3.827154 2.550717 1.501538 2.491148 12 H 3.404016 3.881965 3.416818 2.163852 1.089720 13 H 2.160981 3.406578 3.895223 3.416466 2.156634 14 H 4.823528 4.563491 3.403372 2.174346 2.683357 15 O 5.149649 4.340700 2.946346 2.496501 3.736836 16 S 5.031753 3.937369 2.720624 3.031633 4.360130 17 O 4.960673 4.032314 3.098252 3.365290 4.427507 18 H 4.022325 2.636888 2.161744 3.424934 4.575724 19 H 4.784769 4.334565 3.109630 2.158136 2.978113 6 7 8 9 10 6 C 0.000000 7 H 4.806975 0.000000 8 H 2.160667 5.206875 0.000000 9 H 3.405359 3.285494 2.479389 0.000000 10 C 4.292615 1.107090 4.659930 2.712458 0.000000 11 C 3.785152 3.171613 5.395556 4.710043 2.965386 12 H 2.152577 5.056594 4.302401 4.970387 4.671064 13 H 1.088336 5.875671 2.489483 4.303705 5.380937 14 H 4.055059 4.248199 5.891281 5.510517 3.928861 15 O 4.907467 2.837406 6.215676 4.998653 2.635165 16 S 5.204012 2.416489 5.985583 4.284674 1.832323 17 O 5.126463 3.579583 5.833273 4.374556 2.664965 18 H 4.816086 1.769810 4.706152 2.395227 1.104716 19 H 4.235322 3.269796 5.848092 5.189770 3.428503 11 12 13 14 15 11 C 0.000000 12 H 2.679302 0.000000 13 H 4.646923 2.477480 0.000000 14 H 1.110094 2.476126 4.749431 0.000000 15 O 1.431211 4.040985 5.855473 2.017254 0.000000 16 S 2.734893 4.962510 6.240402 3.377067 1.670722 17 O 3.352445 5.010572 6.080487 3.662539 2.600252 18 H 4.036211 5.535992 5.883529 4.948505 3.622370 19 H 1.111124 3.049665 5.038119 1.811656 2.007626 16 17 18 19 16 S 0.000000 17 O 1.458551 0.000000 18 H 2.433881 2.956387 0.000000 19 H 3.433624 4.315208 4.531052 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 -2.865060 -0.898612 0.147550 2 6 0 -1.642587 -1.429226 -0.264346 3 6 0 -0.524549 -0.594366 -0.432121 4 6 0 -0.641874 0.784313 -0.174740 5 6 0 -1.871578 1.303766 0.260498 6 6 0 -2.980075 0.470578 0.413406 7 1 0 0.950316 -0.978963 -1.944105 8 1 0 -3.728619 -1.551034 0.267646 9 1 0 -1.553675 -2.497355 -0.454479 10 6 0 0.774704 -1.168674 -0.867621 11 6 0 0.494965 1.743194 -0.381526 12 1 0 -1.963711 2.366883 0.481366 13 1 0 -3.931017 0.884079 0.743862 14 1 0 0.504178 2.544884 0.386273 15 8 0 1.815562 1.193298 -0.336775 16 16 0 2.140685 -0.392776 0.075506 17 8 0 1.904041 -0.654280 1.490776 18 1 0 0.813586 -2.264800 -0.735736 19 1 0 0.437492 2.202741 -1.391531 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112628 0.7717164 0.6464255 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 343.9590737313 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Endo\Ex3_Endoprod_GS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.006948 -0.001809 0.000005 Ang= 0.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.773083852555E-01 A.U. after 15 cycles NFock= 14 Conv=0.81D-08 -V/T= 0.9978 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 -0.000186330 -0.000134432 -0.000060252 2 6 0.000088606 -0.000108753 -0.000052823 3 6 -0.000009606 0.000397478 -0.000248440 4 6 -0.000218345 -0.000413109 0.000646557 5 6 0.000200259 0.000164914 0.000038218 6 6 -0.000145031 0.000068917 -0.000149126 7 1 0.000083844 -0.000021305 0.000035825 8 1 -0.000006706 -0.000030065 -0.000068946 9 1 -0.000004971 0.000014482 0.000027793 10 6 -0.000206647 0.000072542 0.000188748 11 6 0.000301319 0.000028614 -0.000636154 12 1 0.000017247 0.000036538 0.000087150 13 1 0.000001015 -0.000025243 -0.000031384 14 1 0.000252546 0.000002908 -0.000437074 15 8 -0.000351356 0.000334070 0.001082064 16 16 -0.000081111 -0.000042236 -0.000263246 17 8 0.000341859 -0.000616701 -0.000388218 18 1 0.000014620 -0.000105670 0.000013100 19 1 -0.000091211 0.000377051 0.000216209 ------------------------------------------------------------------- Cartesian Forces: Max 0.001082064 RMS 0.000273161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000655479 RMS 0.000198790 Search for a local minimum. Step number 5 out of a maximum of 111 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 1 2 3 4 5 DE= -3.69D-05 DEPred=-2.52D-05 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 2.42D-01 DXNew= 6.2005D-01 7.2581D-01 Trust test= 1.47D+00 RLast= 2.42D-01 DXMaxT set to 6.20D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00021 0.01220 0.01513 0.01637 0.01801 Eigenvalues --- 0.02085 0.02118 0.02120 0.02136 0.02240 Eigenvalues --- 0.02913 0.04597 0.06145 0.06704 0.07186 Eigenvalues --- 0.08800 0.09672 0.10479 0.12383 0.12516 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.17562 Eigenvalues --- 0.21597 0.21999 0.22248 0.22766 0.23695 Eigenvalues --- 0.24583 0.26293 0.31468 0.32516 0.32997 Eigenvalues --- 0.33138 0.33389 0.34861 0.34913 0.34989 Eigenvalues --- 0.35000 0.35187 0.39262 0.40627 0.41461 Eigenvalues --- 0.43605 0.44814 0.45440 0.45816 0.47081 Eigenvalues --- 0.94765 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-8.41900792D-06. DidBck=T Rises=F RFO-DIIS coefs: -3.80869 9.21802 -2.67951 -2.76953 1.03972 Iteration 1 RMS(Cart)= 0.05445710 RMS(Int)= 0.00242543 Iteration 2 RMS(Cart)= 0.00271206 RMS(Int)= 0.00101259 Iteration 3 RMS(Cart)= 0.00000563 RMS(Int)= 0.00101259 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00101259 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63591 -0.00013 0.00106 -0.00034 0.00097 2.63689 R2 2.64466 0.00007 -0.00037 0.00006 0.00012 2.64478 R3 2.05782 0.00001 0.00026 -0.00009 0.00017 2.05799 R4 2.65582 0.00004 -0.00142 -0.00023 -0.00182 2.65400 R5 2.05707 0.00000 -0.00012 -0.00004 -0.00016 2.05691 R6 2.65960 -0.00021 0.00291 -0.00200 0.00020 2.65979 R7 2.80772 -0.00007 -0.00198 0.00039 -0.00117 2.80655 R8 2.65332 0.00012 -0.00188 -0.00015 -0.00227 2.65105 R9 2.83750 0.00003 -0.00117 -0.00089 -0.00276 2.83473 R10 2.63639 -0.00011 0.00128 -0.00045 0.00099 2.63738 R11 2.05927 0.00000 -0.00018 0.00003 -0.00015 2.05912 R12 2.05666 0.00001 0.00009 -0.00005 0.00004 2.05669 R13 2.09210 0.00001 -0.00161 0.00055 -0.00107 2.09103 R14 3.46259 -0.00015 0.00649 -0.00196 0.00524 3.46783 R15 2.08761 0.00010 -0.00304 0.00179 -0.00125 2.08637 R16 2.09777 0.00038 -0.00106 0.00082 -0.00024 2.09753 R17 2.70460 0.00047 0.00479 -0.00171 0.00256 2.70716 R18 2.09972 0.00039 -0.00106 0.00055 -0.00051 2.09921 R19 3.15721 0.00058 -0.00043 -0.00120 -0.00147 3.15574 R20 2.75626 0.00066 -0.00171 0.00041 -0.00130 2.75497 A1 2.09473 0.00000 0.00113 -0.00025 0.00101 2.09574 A2 2.09401 0.00001 -0.00052 -0.00004 -0.00063 2.09338 A3 2.09443 -0.00001 -0.00061 0.00029 -0.00038 2.09405 A4 2.10190 -0.00002 -0.00206 0.00010 -0.00243 2.09947 A5 2.09028 0.00003 0.00110 -0.00017 0.00116 2.09144 A6 2.09100 0.00000 0.00095 0.00007 0.00126 2.09227 A7 2.08721 0.00005 0.00108 0.00010 0.00136 2.08858 A8 2.09559 -0.00022 0.00852 -0.00027 0.01019 2.10578 A9 2.10035 0.00017 -0.00962 0.00018 -0.01164 2.08871 A10 2.08531 0.00000 0.00074 0.00025 0.00165 2.08696 A11 2.13799 0.00035 -0.01389 0.00207 -0.01503 2.12296 A12 2.05955 -0.00034 0.01317 -0.00239 0.01330 2.07284 A13 2.10471 -0.00003 -0.00167 0.00001 -0.00229 2.10242 A14 2.09186 0.00000 0.00063 0.00023 0.00117 2.09304 A15 2.08661 0.00003 0.00104 -0.00024 0.00111 2.08773 A16 2.09228 0.00001 0.00089 -0.00020 0.00074 2.09302 A17 2.09578 -0.00002 -0.00059 0.00034 -0.00028 2.09550 A18 2.09511 0.00001 -0.00030 -0.00014 -0.00046 2.09465 A19 1.93637 0.00007 0.00651 -0.00110 0.00543 1.94180 A20 1.91490 -0.00040 -0.01539 0.00036 -0.01610 1.89880 A21 1.95985 0.00008 0.00462 -0.00061 0.00453 1.96438 A22 1.88564 0.00034 0.00103 0.00220 0.00318 1.88882 A23 1.85514 -0.00005 0.00095 0.00024 0.00100 1.85614 A24 1.90972 -0.00001 0.00286 -0.00100 0.00255 1.91226 A25 1.95219 -0.00024 0.00650 -0.00150 0.00601 1.95820 A26 2.03637 -0.00035 -0.00450 -0.00017 -0.00949 2.02688 A27 1.92851 0.00028 0.00033 0.00034 0.00175 1.93026 A28 1.82161 0.00029 -0.01344 0.00258 -0.00897 1.81264 A29 1.90758 0.00001 -0.00037 0.00061 -0.00007 1.90750 A30 1.80807 0.00004 0.01137 -0.00172 0.01082 1.81890 A31 2.15559 -0.00026 0.01209 -0.00191 0.00487 2.16046 A32 1.70107 0.00024 0.00580 -0.00202 0.00121 1.70228 A33 1.87818 -0.00053 -0.00390 0.00017 -0.00352 1.87466 A34 1.95852 0.00028 0.00571 -0.00043 0.00565 1.96417 D1 -0.01443 0.00013 0.00141 -0.00002 0.00129 -0.01313 D2 3.12437 0.00003 -0.00049 0.00058 0.00000 3.12437 D3 3.13320 0.00011 0.00103 0.00060 0.00160 3.13480 D4 -0.01118 0.00000 -0.00087 0.00121 0.00030 -0.01088 D5 0.00447 -0.00004 -0.00236 0.00088 -0.00148 0.00299 D6 -3.13154 -0.00003 -0.00160 0.00066 -0.00087 -3.13241 D7 3.14003 -0.00002 -0.00197 0.00025 -0.00179 3.13824 D8 0.00402 -0.00001 -0.00121 0.00004 -0.00118 0.00284 D9 0.00602 -0.00008 0.00180 -0.00064 0.00126 0.00728 D10 3.13869 -0.00015 -0.00820 0.00166 -0.00676 3.13194 D11 -3.13278 0.00003 0.00371 -0.00124 0.00256 -3.13023 D12 -0.00011 -0.00005 -0.00630 0.00106 -0.00546 -0.00557 D13 0.01217 -0.00007 -0.00401 0.00044 -0.00357 0.00860 D14 -3.10081 -0.00020 -0.00406 0.00372 -0.00070 -3.10151 D15 -3.12048 0.00001 0.00608 -0.00186 0.00425 -3.11623 D16 0.04973 -0.00012 0.00603 0.00141 0.00713 0.05685 D17 1.77633 0.00011 0.07858 -0.01041 0.06826 1.84459 D18 -2.42465 0.00032 0.07408 -0.00814 0.06527 -2.35938 D19 -0.29690 0.00008 0.07000 -0.00958 0.06023 -0.23667 D20 -1.37425 0.00003 0.06847 -0.00809 0.06031 -1.31393 D21 0.70795 0.00024 0.06397 -0.00582 0.05732 0.76528 D22 2.83571 0.00000 0.05989 -0.00726 0.05228 2.88799 D23 -0.02221 0.00016 0.00311 0.00041 0.00342 -0.01879 D24 3.11955 0.00003 0.00142 0.00075 0.00206 3.12161 D25 3.09205 0.00030 0.00257 -0.00265 0.00017 3.09222 D26 -0.04938 0.00017 0.00088 -0.00230 -0.00119 -0.05056 D27 -2.51318 0.00010 -0.12181 0.01143 -0.10939 -2.62257 D28 -0.41793 0.00003 -0.13814 0.01357 -0.12372 -0.54165 D29 1.64061 0.00005 -0.12598 0.01145 -0.11473 1.52588 D30 0.65663 -0.00004 -0.12161 0.01462 -0.10636 0.55026 D31 2.75187 -0.00011 -0.13794 0.01676 -0.12069 2.63118 D32 -1.47277 -0.00009 -0.12578 0.01464 -0.11170 -1.58447 D33 0.01393 -0.00010 0.00010 -0.00108 -0.00089 0.01304 D34 -3.13324 -0.00011 -0.00066 -0.00086 -0.00150 -3.13474 D35 -3.12783 0.00002 0.00179 -0.00142 0.00047 -3.12736 D36 0.00818 0.00001 0.00103 -0.00120 -0.00014 0.00804 D37 -0.99452 -0.00021 -0.02116 -0.00199 -0.02226 -1.01679 D38 1.03372 0.00004 -0.01367 -0.00325 -0.01666 1.01705 D39 1.11855 -0.00016 -0.02176 -0.00176 -0.02329 1.09526 D40 -3.13640 0.00009 -0.01428 -0.00302 -0.01769 3.12910 D41 3.13122 -0.00004 -0.01867 -0.00080 -0.01901 3.11221 D42 -1.12373 0.00021 -0.01118 -0.00206 -0.01341 -1.13713 D43 -0.10825 -0.00002 0.18935 -0.02360 0.16566 0.05742 D44 2.05540 -0.00033 0.18421 -0.02364 0.16049 2.21589 D45 -2.23133 -0.00020 0.18312 -0.02266 0.16115 -2.07018 D46 0.73560 0.00019 -0.10938 0.01728 -0.09296 0.64264 D47 -1.22838 0.00058 -0.10969 0.01822 -0.09137 -1.31975 Item Value Threshold Converged? Maximum Force 0.000655 0.000450 NO RMS Force 0.000199 0.000300 YES Maximum Displacement 0.195066 0.001800 NO RMS Displacement 0.054659 0.001200 NO Predicted change in Energy=-1.653023D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.827651 -1.064317 0.079856 2 6 0 1.591126 -1.390694 0.638042 3 6 0 0.534980 -0.465369 0.610311 4 6 0 0.726302 0.792303 0.008050 5 6 0 1.967595 1.102944 -0.567060 6 6 0 3.016629 0.183374 -0.525386 7 1 0 -0.949873 -0.290133 2.155050 8 1 0 3.644619 -1.783799 0.110147 9 1 0 1.443731 -2.368258 1.093471 10 6 0 -0.788051 -0.808826 1.191115 11 6 0 -0.354407 1.832592 -0.001738 12 1 0 2.116101 2.067727 -1.051266 13 1 0 3.978585 0.434424 -0.968252 14 1 0 -0.292144 2.493572 -0.891264 15 8 0 -1.700621 1.343622 -0.031189 16 16 0 -2.101595 -0.276479 0.025448 17 8 0 -1.861836 -0.956117 -1.241825 18 1 0 -0.892399 -1.888345 1.397735 19 1 0 -0.309163 2.451742 0.919456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395381 0.000000 3 C 2.428263 1.404436 0.000000 4 C 2.804971 2.431108 1.407501 0.000000 5 C 2.419756 2.795037 2.428619 1.402874 0.000000 6 C 1.399559 2.421428 2.805219 2.429186 1.395643 7 H 4.378981 3.157408 2.149817 2.931013 4.226365 8 H 1.089040 2.156395 3.414422 3.894008 3.406509 9 H 2.154741 1.088472 2.163391 3.417892 3.883431 10 C 3.791237 2.510965 1.485163 2.501304 3.786770 11 C 4.303979 3.818899 2.538944 1.500077 2.498733 12 H 3.405208 3.884590 3.417214 2.163423 1.089640 13 H 2.160881 3.407521 3.893572 3.414467 2.156839 14 H 4.830608 4.579629 3.419677 2.177226 2.673083 15 O 5.129888 4.331276 2.946503 2.489066 3.714955 16 S 4.992105 3.905500 2.707263 3.023177 4.337301 17 O 4.873380 3.955465 3.068545 3.364167 4.399952 18 H 4.031699 2.644368 2.163865 3.425973 4.581244 19 H 4.786147 4.295883 3.052488 2.157912 3.035229 6 7 8 9 10 6 C 0.000000 7 H 4.810622 0.000000 8 H 2.160565 5.246144 0.000000 9 H 3.406689 3.342887 2.480409 0.000000 10 C 4.290271 1.106525 4.665580 2.724374 0.000000 11 C 3.789197 3.084198 5.392867 4.698928 2.930535 12 H 2.153668 5.023959 4.303428 4.972920 4.662288 13 H 1.088354 5.879600 2.488973 4.304789 5.378602 14 H 4.052019 4.178714 5.898884 5.530807 3.935487 15 O 4.882915 2.830622 6.194540 4.992981 2.638152 16 S 5.168278 2.421127 5.941226 4.252711 1.835094 17 O 5.060746 3.579661 5.730091 4.286551 2.663439 18 H 4.823994 1.769494 4.717346 2.404246 1.104057 19 H 4.277143 3.074911 5.850400 5.131795 3.306725 11 12 13 14 15 11 C 0.000000 12 H 2.694477 0.000000 13 H 4.654444 2.478592 0.000000 14 H 1.109967 2.450834 4.741850 0.000000 15 O 1.432568 4.016497 5.827359 2.011447 0.000000 16 S 2.738902 4.944044 6.201726 3.433316 1.669945 17 O 3.403977 5.000393 6.009905 3.806203 2.603926 18 H 4.011650 5.540685 5.892337 4.980062 3.625005 19 H 1.110851 3.148511 5.100764 1.811283 2.016881 16 17 18 19 16 S 0.000000 17 O 1.457866 0.000000 18 H 2.437917 2.962455 0.000000 19 H 3.384560 4.323821 4.405141 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 -2.839780 -0.909760 0.151104 2 6 0 -1.621312 -1.424831 -0.292884 3 6 0 -0.515943 -0.576678 -0.469621 4 6 0 -0.639691 0.796818 -0.188103 5 6 0 -1.863838 1.300933 0.275997 6 6 0 -2.961746 0.454651 0.437937 7 1 0 0.981226 -0.854462 -1.987197 8 1 0 -3.695001 -1.571546 0.280118 9 1 0 -1.526480 -2.489317 -0.499396 10 6 0 0.788032 -1.118276 -0.930089 11 6 0 0.496588 1.750848 -0.409299 12 1 0 -1.960576 2.359969 0.513483 13 1 0 -3.909839 0.854645 0.792395 14 1 0 0.467952 2.607738 0.295646 15 8 0 1.813755 1.212912 -0.242124 16 16 0 2.125151 -0.392513 0.096045 17 8 0 1.844313 -0.735712 1.484827 18 1 0 0.833478 -2.219834 -0.871384 19 1 0 0.488424 2.133188 -1.452247 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9871240 0.7813285 0.6543195 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 344.3129249658 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Endo\Ex3_Endoprod_GS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 -0.011108 0.002673 -0.000095 Ang= -1.31 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) = -0.772023101092E-01 A.U. after 16 cycles NFock= 15 Conv=0.64D-08 -V/T= 0.9978 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 -0.000193356 -0.000040621 -0.000045828 2 6 0.000174011 -0.000199112 -0.000044894 3 6 -0.000010878 -0.000124486 0.000177370 4 6 0.000227845 0.000103405 0.000508473 5 6 0.000388099 0.000122127 -0.000160968 6 6 -0.000122313 0.000001374 -0.000082454 7 1 0.000125645 -0.000099424 -0.000001809 8 1 -0.000014162 -0.000007176 -0.000049914 9 1 0.000004047 0.000029481 0.000021630 10 6 -0.000284582 -0.000277201 0.000178815 11 6 0.000166858 0.000374925 -0.000642071 12 1 0.000016837 0.000012119 0.000069570 13 1 -0.000009043 -0.000036217 -0.000022321 14 1 0.000183637 0.000042289 -0.000276350 15 8 -0.000681836 0.000673305 0.000609057 16 16 -0.000180221 -0.000182137 0.000019873 17 8 0.000239282 -0.000538227 -0.000419330 18 1 0.000055325 -0.000118015 0.000021687 19 1 -0.000085195 0.000263590 0.000139465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000681836 RMS 0.000251503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000908657 RMS 0.000208217 Search for a local minimum. Step number 6 out of a maximum of 111 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 1 2 3 4 5 6 DE= 1.06D-04 DEPred=-1.65D-04 R=-6.42D-01 Trust test=-6.42D-01 RLast= 4.48D-01 DXMaxT set to 3.10D-01 ITU= -1 1 1 1 1 0 Eigenvalues --- 0.00006 0.00749 0.01446 0.01618 0.01849 Eigenvalues --- 0.01983 0.02089 0.02119 0.02120 0.02137 Eigenvalues --- 0.02581 0.04443 0.05934 0.06457 0.07112 Eigenvalues --- 0.07609 0.09511 0.10380 0.12303 0.12440 Eigenvalues --- 0.14630 0.15994 0.16000 0.16001 0.16004 Eigenvalues --- 0.21425 0.21765 0.22003 0.22654 0.23491 Eigenvalues --- 0.24445 0.24730 0.32348 0.32503 0.32885 Eigenvalues --- 0.33133 0.33205 0.34307 0.34871 0.34918 Eigenvalues --- 0.34998 0.35005 0.37448 0.39721 0.41452 Eigenvalues --- 0.43782 0.45083 0.45795 0.46230 0.57824 Eigenvalues --- 0.92262 Eigenvalue 1 is 6.06D-05 Eigenvector: D43 D45 D44 D28 D31 1 0.37900 0.37387 0.37104 -0.27483 -0.26482 D29 D32 D27 D30 D46 1 -0.25740 -0.24738 -0.24432 -0.23430 -0.22862 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.94538733D-05. EnCoef did 1 forward-backward iterations Rare condition: small coef for last iteration: -0.133D+01 DidBck=T Rises=F En-DIIS coefs: 0.32711 0.00000 0.00000 0.00000 0.67289 Iteration 1 RMS(Cart)= 0.11439666 RMS(Int)= 0.24410758 Iteration 2 RMS(Cart)= 0.09671274 RMS(Int)= 0.17430680 Iteration 3 RMS(Cart)= 0.06956181 RMS(Int)= 0.11017753 Iteration 4 RMS(Cart)= 0.06654911 RMS(Int)= 0.05565542 Iteration 5 RMS(Cart)= 0.03828581 RMS(Int)= 0.03365932 Iteration 6 RMS(Cart)= 0.00718500 RMS(Int)= 0.03322905 Iteration 7 RMS(Cart)= 0.00024200 RMS(Int)= 0.03322864 Iteration 8 RMS(Cart)= 0.00001056 RMS(Int)= 0.03322864 Iteration 9 RMS(Cart)= 0.00000073 RMS(Int)= 0.03322864 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63689 -0.00014 -0.00036 -0.00866 -0.00052 2.63637 R2 2.64478 0.00003 0.00010 -0.00047 0.01244 2.65723 R3 2.05799 -0.00001 0.00005 -0.00075 -0.00071 2.05728 R4 2.65400 0.00011 0.00026 0.01344 0.00953 2.66353 R5 2.05691 -0.00002 -0.00007 0.00094 0.00087 2.05778 R6 2.65979 0.00056 0.00063 -0.00391 -0.01116 2.64863 R7 2.80655 0.00011 0.00055 0.00526 0.03842 2.84497 R8 2.65105 0.00033 0.00057 0.01706 0.00914 2.66019 R9 2.83473 0.00059 0.00091 0.01979 -0.00657 2.82816 R10 2.63738 -0.00007 -0.00029 -0.00861 -0.00465 2.63273 R11 2.05912 -0.00002 -0.00012 0.00054 0.00042 2.05954 R12 2.05669 -0.00001 0.00003 0.00008 0.00011 2.05680 R13 2.09103 -0.00007 -0.00071 0.00426 0.00355 2.09458 R14 3.46783 0.00014 0.00155 -0.03627 -0.00855 3.45928 R15 2.08637 0.00011 -0.00013 0.00575 0.00562 2.09199 R16 2.09753 0.00026 0.00046 0.00229 0.00275 2.10028 R17 2.70716 0.00072 0.00189 -0.00974 -0.03732 2.66985 R18 2.09921 0.00026 0.00010 0.00284 0.00293 2.10214 R19 3.15574 0.00091 0.00234 0.01819 0.00772 3.16346 R20 2.75497 0.00065 0.00102 0.01324 0.01426 2.76923 A1 2.09574 0.00012 0.00021 -0.00808 -0.00165 2.09409 A2 2.09338 -0.00005 0.00009 0.00599 0.00296 2.09634 A3 2.09405 -0.00007 -0.00030 0.00211 -0.00130 2.09275 A4 2.09947 -0.00002 -0.00020 0.01722 0.00588 2.10535 A5 2.09144 0.00002 0.00031 -0.00680 -0.00093 2.09051 A6 2.09227 0.00000 -0.00011 -0.01040 -0.00494 2.08732 A7 2.08858 -0.00001 0.00021 -0.00735 -0.00933 2.07924 A8 2.10578 -0.00018 -0.00027 -0.07538 -0.02859 2.07718 A9 2.08871 0.00019 -0.00003 0.08336 0.03778 2.12649 A10 2.08696 -0.00014 -0.00032 -0.01459 0.00984 2.09680 A11 2.12296 0.00025 0.00088 0.11959 0.01452 2.13748 A12 2.07284 -0.00011 -0.00037 -0.10406 -0.02405 2.04879 A13 2.10242 -0.00005 -0.00006 0.01826 -0.00151 2.10091 A14 2.09304 0.00002 -0.00009 -0.01046 -0.00071 2.09233 A15 2.08773 0.00003 0.00015 -0.00780 0.00220 2.08993 A16 2.09302 0.00010 0.00023 -0.00520 -0.00305 2.08998 A17 2.09550 -0.00007 -0.00037 0.00084 -0.00050 2.09500 A18 2.09465 -0.00003 0.00014 0.00438 0.00355 2.09820 A19 1.94180 -0.00001 0.00086 -0.03065 -0.03400 1.90780 A20 1.89880 -0.00032 -0.00544 0.08492 0.05940 1.95820 A21 1.96438 0.00007 0.00092 -0.02680 -0.01186 1.95252 A22 1.88882 0.00024 0.00200 -0.01501 -0.00965 1.87917 A23 1.85614 -0.00005 -0.00012 -0.00584 -0.00871 1.84743 A24 1.91226 0.00009 0.00203 -0.00914 0.00170 1.91396 A25 1.95820 -0.00013 -0.00140 -0.05643 -0.04087 1.91733 A26 2.02688 -0.00027 -0.00110 0.08320 -0.08357 1.94331 A27 1.93026 0.00020 0.00247 -0.00356 0.05623 1.98649 A28 1.81264 0.00024 0.00098 0.06083 0.11158 1.92422 A29 1.90750 -0.00002 0.00024 0.00030 -0.00782 1.89969 A30 1.81890 -0.00001 -0.00123 -0.08513 -0.02992 1.78898 A31 2.16046 -0.00031 -0.00169 -0.02445 -0.18471 1.97574 A32 1.70228 0.00044 -0.00140 -0.01975 -0.11247 1.58981 A33 1.87466 -0.00040 -0.00252 0.01476 0.00173 1.87639 A34 1.96417 0.00011 0.00407 -0.02148 -0.00646 1.95770 D1 -0.01313 0.00007 0.00343 0.01214 0.01593 0.00279 D2 3.12437 0.00000 0.00343 0.01879 0.02359 -3.13522 D3 3.13480 0.00007 0.00377 0.00964 0.01306 -3.13533 D4 -0.01088 0.00000 0.00377 0.01630 0.02073 0.00985 D5 0.00299 -0.00002 -0.00217 -0.00206 -0.00493 -0.00194 D6 -3.13241 0.00000 -0.00148 -0.00524 -0.00713 -3.13954 D7 3.13824 -0.00002 -0.00251 0.00045 -0.00205 3.13619 D8 0.00284 0.00000 -0.00182 -0.00273 -0.00425 -0.00141 D9 0.00728 -0.00005 -0.00031 -0.01082 -0.01019 -0.00292 D10 3.13194 -0.00016 -0.00549 0.03355 0.03113 -3.12012 D11 -3.13023 0.00002 -0.00031 -0.01748 -0.01786 3.13510 D12 -0.00557 -0.00008 -0.00550 0.02688 0.02346 0.01790 D13 0.00860 -0.00003 -0.00404 -0.00068 -0.00640 0.00220 D14 -3.10151 -0.00022 -0.01349 -0.03403 -0.05402 3.12766 D15 -3.11623 0.00008 0.00109 -0.04306 -0.04827 3.11869 D16 0.05685 -0.00011 -0.00835 -0.07641 -0.09588 -0.03903 D17 1.84459 0.00004 0.01539 -0.39965 -0.38229 1.46231 D18 -2.35938 0.00013 0.01494 -0.38281 -0.37827 -2.73765 D19 -0.23667 0.00007 0.01432 -0.35275 -0.34137 -0.57804 D20 -1.31393 -0.00007 0.01021 -0.35616 -0.34028 -1.65421 D21 0.76528 0.00002 0.00976 -0.33932 -0.33626 0.42902 D22 2.88799 -0.00004 0.00914 -0.30926 -0.29937 2.58862 D23 -0.01879 0.00008 0.00533 0.01066 0.01739 -0.00140 D24 3.12161 -0.00001 0.00539 0.01998 0.02582 -3.13576 D25 3.09222 0.00028 0.01451 0.04706 0.06330 -3.12766 D26 -0.05056 0.00018 0.01458 0.05638 0.07173 0.02116 D27 -2.62257 0.00013 0.00629 0.78191 0.81416 -1.80841 D28 -0.54165 0.00015 0.00568 0.88046 0.86995 0.32830 D29 1.52588 0.00010 0.00519 0.82375 0.81386 2.33974 D30 0.55026 -0.00006 -0.00308 0.74730 0.76721 1.31747 D31 2.63118 -0.00004 -0.00369 0.84584 0.82300 -2.82901 D32 -1.58447 -0.00009 -0.00418 0.78913 0.76691 -0.81757 D33 0.01304 -0.00006 -0.00223 -0.00933 -0.01180 0.00124 D34 -3.13474 -0.00008 -0.00291 -0.00617 -0.00961 3.13884 D35 -3.12736 0.00003 -0.00229 -0.01863 -0.02020 3.13562 D36 0.00804 0.00001 -0.00298 -0.01546 -0.01801 -0.00997 D37 -1.01679 -0.00006 -0.00881 0.07739 0.09909 -0.91769 D38 1.01705 0.00012 -0.00571 0.05021 0.04945 1.06651 D39 1.09526 -0.00011 -0.00978 0.08139 0.08697 1.18223 D40 3.12910 0.00007 -0.00668 0.05421 0.03733 -3.11676 D41 3.11221 0.00001 -0.00771 0.06128 0.07228 -3.09870 D42 -1.13713 0.00019 -0.00462 0.03410 0.02264 -1.11450 D43 0.05742 -0.00007 -0.00673 -1.21396 -1.16500 -1.10758 D44 2.21589 -0.00022 -0.00847 -1.18828 -1.19073 1.02515 D45 -2.07018 -0.00015 -0.00830 -1.19707 -1.16766 3.04535 D46 0.64264 0.00011 0.00868 0.73225 0.67942 1.32206 D47 -1.31975 0.00030 0.01095 0.73230 0.73186 -0.58788 Item Value Threshold Converged? Maximum Force 0.000909 0.000450 NO RMS Force 0.000208 0.000300 YES Maximum Displacement 1.460946 0.001800 NO RMS Displacement 0.347951 0.001200 NO Predicted change in Energy=-8.120021D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.885003 -1.023164 0.178777 2 6 0 1.624063 -1.397643 0.643655 3 6 0 0.531184 -0.512817 0.547023 4 6 0 0.726840 0.753789 -0.020330 5 6 0 2.000282 1.129729 -0.487945 6 6 0 3.075143 0.248840 -0.389634 7 1 0 -0.844519 -0.745596 2.175485 8 1 0 3.721980 -1.715451 0.252284 9 1 0 1.481916 -2.381272 1.088673 10 6 0 -0.807027 -0.943708 1.085573 11 6 0 -0.383804 1.744820 -0.175695 12 1 0 2.148944 2.117692 -0.923402 13 1 0 4.058089 0.541166 -0.754331 14 1 0 -0.716850 1.775468 -1.235600 15 8 0 -1.472088 1.434304 0.670048 16 16 0 -2.191373 -0.033181 0.307422 17 8 0 -2.159231 -0.324923 -1.128297 18 1 0 -0.966438 -2.033156 0.970638 19 1 0 -0.114886 2.775067 0.146356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395104 0.000000 3 C 2.436498 1.409481 0.000000 4 C 2.802655 2.423746 1.401593 0.000000 5 C 2.421198 2.794578 2.434618 1.407711 0.000000 6 C 1.406144 2.425742 2.815879 2.430203 1.393182 7 H 4.239483 2.977509 2.144442 3.088515 4.324765 8 H 1.088667 2.157645 3.422627 3.891315 3.406939 9 H 2.154303 1.088933 2.165271 3.410079 3.883498 10 C 3.802589 2.512279 1.505494 2.541115 3.828327 11 C 4.297962 3.818106 2.540954 1.496599 2.481875 12 H 3.409041 3.884424 3.420362 2.167522 1.089860 13 H 2.166553 3.411426 3.904288 3.417776 2.156835 14 H 4.775579 4.368078 3.157782 2.145915 2.891155 15 O 5.026404 4.196042 2.796340 2.403124 3.673019 16 S 5.173607 4.066000 2.774847 3.040182 4.422097 17 O 5.257403 4.313219 3.174955 3.274235 4.452821 18 H 4.059646 2.687283 2.175719 3.408265 4.575231 19 H 4.840139 4.547830 3.374629 2.195871 2.753800 6 7 8 9 10 6 C 0.000000 7 H 4.788788 0.000000 8 H 2.165386 5.048983 0.000000 9 H 3.411929 3.044486 2.482086 0.000000 10 C 4.320840 1.108405 4.669247 2.702936 0.000000 11 C 3.774657 3.455789 5.386474 4.701507 2.999683 12 H 2.152989 5.173233 4.306933 4.973334 4.705945 13 H 1.088412 5.854498 2.493705 4.309754 5.409201 14 H 4.174382 4.243532 5.839823 5.245504 3.576296 15 O 4.817215 2.722526 6.088828 4.843553 2.503979 16 S 5.319927 2.410645 6.148237 4.429101 1.830571 17 O 5.317283 3.580560 6.199050 4.733021 2.666940 18 H 4.836551 1.767577 4.753760 2.475794 1.107031 19 H 4.104314 4.128534 5.907412 5.479560 3.897496 11 12 13 14 15 11 C 0.000000 12 H 2.667003 0.000000 13 H 4.638320 2.481704 0.000000 14 H 1.111422 2.902992 4.955317 0.000000 15 O 1.412821 4.014719 5.780087 2.078045 0.000000 16 S 2.581085 4.997953 6.364980 2.797561 1.674032 17 O 2.888499 4.956684 6.288484 2.550219 2.607890 18 H 3.990820 5.524720 5.903264 4.408560 3.517004 19 H 1.112404 2.588716 4.818224 1.808691 1.978356 16 17 18 19 16 S 0.000000 17 O 1.465414 0.000000 18 H 2.437257 2.957423 0.000000 19 H 3.496283 3.926070 4.952130 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 -2.950227 -0.833836 0.132972 2 6 0 -1.719474 -1.441624 -0.116346 3 6 0 -0.547600 -0.667687 -0.236220 4 6 0 -0.633372 0.725125 -0.105147 5 6 0 -1.876495 1.336219 0.145571 6 6 0 -3.030009 0.563943 0.263690 7 1 0 0.845598 -1.519358 -1.626287 8 1 0 -3.849169 -1.440234 0.229820 9 1 0 -1.662479 -2.523830 -0.222907 10 6 0 0.756587 -1.358631 -0.533216 11 6 0 0.564969 1.616482 -0.201426 12 1 0 -1.939259 2.420048 0.241327 13 1 0 -3.989450 1.038849 0.460104 14 1 0 0.868067 1.952447 0.813718 15 8 0 1.641542 0.963303 -0.842060 16 16 0 2.200851 -0.369561 0.002351 17 8 0 2.097700 -0.188376 1.452858 18 1 0 0.803781 -2.365173 -0.074779 19 1 0 0.409085 2.510862 -0.844254 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1709129 0.7488833 0.6345077 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 344.9080227721 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Endo\Ex3_Endoprod_GS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997181 0.074000 -0.012283 0.001790 Ang= 8.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.741246437562E-01 A.U. after 19 cycles NFock= 18 Conv=0.34D-08 -V/T= 0.9978 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 -0.001625953 0.003632088 -0.001393075 2 6 -0.000103454 0.001009642 -0.000140175 3 6 -0.006074089 -0.005826947 0.003651694 4 6 0.009210889 0.001292362 -0.000801590 5 6 0.000192148 -0.001984391 0.001282243 6 6 -0.000838447 -0.004207110 0.001437708 7 1 -0.000082389 0.000599899 -0.000136279 8 1 -0.000226931 0.000302764 0.000093723 9 1 0.000107990 0.000211977 -0.000446412 10 6 0.006449811 -0.004976852 -0.003260932 11 6 0.007649053 0.009646295 -0.003719544 12 1 -0.000312955 -0.000550468 -0.000100233 13 1 -0.000256143 -0.000260976 0.000313126 14 1 -0.001490187 0.001374813 -0.001431873 15 8 -0.012283330 0.013988362 -0.000954457 16 16 -0.002884749 -0.017489151 0.006922338 17 8 -0.000724706 0.003122239 -0.000166629 18 1 0.001396528 0.001217279 -0.000932932 19 1 0.001896912 -0.001101826 -0.000216703 ------------------------------------------------------------------- Cartesian Forces: Max 0.017489151 RMS 0.004579290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013988087 RMS 0.002964796 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 6 7 5 DE= 3.18D-03 DEPred=-8.12D-03 R=-3.92D-01 Trust test=-3.92D-01 RLast= 2.71D+00 DXMaxT set to 1.55D-01 ITU= -1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.51952. Iteration 1 RMS(Cart)= 0.09266934 RMS(Int)= 0.06914422 Iteration 2 RMS(Cart)= 0.06301227 RMS(Int)= 0.01332168 Iteration 3 RMS(Cart)= 0.01314930 RMS(Int)= 0.00615735 Iteration 4 RMS(Cart)= 0.00022382 RMS(Int)= 0.00615443 Iteration 5 RMS(Cart)= 0.00000100 RMS(Int)= 0.00615443 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63637 -0.00266 -0.00023 0.00000 -0.00170 2.63467 R2 2.65723 -0.00502 -0.00653 0.00000 -0.00878 2.64845 R3 2.05728 -0.00036 0.00028 0.00000 0.00028 2.05756 R4 2.66353 -0.00231 -0.00401 0.00000 -0.00324 2.66030 R5 2.05778 -0.00039 -0.00037 0.00000 -0.00037 2.05742 R6 2.64863 0.00676 0.00570 0.00000 0.00734 2.65597 R7 2.84497 -0.00605 -0.01935 0.00000 -0.02450 2.82047 R8 2.66019 -0.00147 -0.00357 0.00000 -0.00212 2.65807 R9 2.82816 0.00993 0.00485 0.00000 0.00923 2.83739 R10 2.63273 -0.00041 0.00190 0.00000 0.00112 2.63385 R11 2.05954 -0.00050 -0.00014 0.00000 -0.00014 2.05940 R12 2.05680 -0.00041 -0.00008 0.00000 -0.00008 2.05673 R13 2.09458 -0.00002 -0.00129 0.00000 -0.00129 2.09329 R14 3.45928 0.00131 0.00172 0.00000 -0.00211 3.45717 R15 2.09199 -0.00130 -0.00227 0.00000 -0.00227 2.08971 R16 2.10028 0.00185 -0.00130 0.00000 -0.00130 2.09898 R17 2.66985 0.01394 0.01805 0.00000 0.02325 2.69309 R18 2.10214 -0.00062 -0.00126 0.00000 -0.00126 2.10088 R19 3.16346 0.01399 -0.00325 0.00000 -0.00230 3.16116 R20 2.76923 -0.00047 -0.00674 0.00000 -0.00674 2.76249 A1 2.09409 0.00103 0.00033 0.00000 -0.00071 2.09338 A2 2.09634 -0.00048 -0.00121 0.00000 -0.00069 2.09565 A3 2.09275 -0.00054 0.00087 0.00000 0.00139 2.09414 A4 2.10535 0.00061 -0.00179 0.00000 0.00027 2.10562 A5 2.09051 -0.00044 -0.00012 0.00000 -0.00115 2.08936 A6 2.08732 -0.00018 0.00191 0.00000 0.00088 2.08821 A7 2.07924 -0.00059 0.00414 0.00000 0.00426 2.08351 A8 2.07718 -0.00436 0.00956 0.00000 0.00090 2.07809 A9 2.12649 0.00496 -0.01358 0.00000 -0.00492 2.12157 A10 2.09680 -0.00252 -0.00597 0.00000 -0.01012 2.08668 A11 2.13748 0.00020 0.00026 0.00000 0.01863 2.15611 A12 2.04879 0.00230 0.00559 0.00000 -0.00843 2.04036 A13 2.10091 0.00063 0.00197 0.00000 0.00538 2.10629 A14 2.09233 -0.00049 -0.00024 0.00000 -0.00194 2.09038 A15 2.08993 -0.00014 -0.00172 0.00000 -0.00343 2.08650 A16 2.08998 0.00084 0.00120 0.00000 0.00084 2.09082 A17 2.09500 -0.00065 0.00041 0.00000 0.00058 2.09558 A18 2.09820 -0.00019 -0.00160 0.00000 -0.00143 2.09677 A19 1.90780 -0.00093 0.01484 0.00000 0.01538 1.92319 A20 1.95820 0.00144 -0.02249 0.00000 -0.01894 1.93925 A21 1.95252 -0.00092 0.00381 0.00000 0.00152 1.95404 A22 1.87917 -0.00093 0.00336 0.00000 0.00375 1.88292 A23 1.84743 0.00078 0.00401 0.00000 0.00443 1.85186 A24 1.91396 0.00049 -0.00221 0.00000 -0.00468 1.90928 A25 1.91733 0.00012 0.01811 0.00000 0.01172 1.92905 A26 1.94331 -0.00358 0.04834 0.00000 0.07959 2.02290 A27 1.98649 0.00106 -0.03012 0.00000 -0.03834 1.94815 A28 1.92422 0.00070 -0.05331 0.00000 -0.06283 1.86139 A29 1.89969 -0.00030 0.00410 0.00000 0.00612 1.90581 A30 1.78898 0.00215 0.00992 0.00000 -0.00041 1.78857 A31 1.97574 0.00052 0.09343 0.00000 0.12700 2.10274 A32 1.58981 0.00322 0.05780 0.00000 0.07459 1.66440 A33 1.87639 0.00013 0.00093 0.00000 0.00200 1.87839 A34 1.95770 -0.00412 0.00042 0.00000 -0.00137 1.95633 D1 0.00279 -0.00007 -0.00895 0.00000 -0.00888 -0.00609 D2 -3.13522 -0.00022 -0.01226 0.00000 -0.01262 3.13535 D3 -3.13533 -0.00003 -0.00761 0.00000 -0.00741 3.14045 D4 0.00985 -0.00018 -0.01093 0.00000 -0.01115 -0.00130 D5 -0.00194 0.00004 0.00333 0.00000 0.00361 0.00167 D6 -3.13954 0.00008 0.00416 0.00000 0.00414 -3.13540 D7 3.13619 0.00000 0.00199 0.00000 0.00213 3.13832 D8 -0.00141 0.00004 0.00282 0.00000 0.00267 0.00125 D9 -0.00292 -0.00001 0.00464 0.00000 0.00409 0.00117 D10 -3.12012 -0.00016 -0.01266 0.00000 -0.01354 -3.13366 D11 3.13510 0.00014 0.00795 0.00000 0.00782 -3.14026 D12 0.01790 -0.00001 -0.00935 0.00000 -0.00981 0.00809 D13 0.00220 0.00013 0.00518 0.00000 0.00585 0.00805 D14 3.12766 -0.00082 0.02843 0.00000 0.03048 -3.12505 D15 3.11869 0.00015 0.02287 0.00000 0.02402 -3.14048 D16 -0.03903 -0.00080 0.04611 0.00000 0.04865 0.00961 D17 1.46231 0.00010 0.16314 0.00000 0.16332 1.62563 D18 -2.73765 -0.00076 0.16261 0.00000 0.16609 -2.57156 D19 -0.57804 0.00027 0.14606 0.00000 0.14707 -0.43097 D20 -1.65421 0.00003 0.14545 0.00000 0.14516 -1.50905 D21 0.42902 -0.00084 0.14491 0.00000 0.14793 0.57694 D22 2.58862 0.00020 0.12837 0.00000 0.12891 2.71753 D23 -0.00140 -0.00016 -0.01081 0.00000 -0.01115 -0.01254 D24 -3.13576 -0.00044 -0.01448 0.00000 -0.01438 3.13305 D25 -3.12766 0.00075 -0.03298 0.00000 -0.03442 3.12111 D26 0.02116 0.00047 -0.03665 0.00000 -0.03765 -0.01649 D27 -1.80841 0.00169 -0.36614 0.00000 -0.37047 -2.17888 D28 0.32830 0.00025 -0.38768 0.00000 -0.38724 -0.05894 D29 2.33974 0.00124 -0.36321 0.00000 -0.36016 1.97958 D30 1.31747 0.00073 -0.34332 0.00000 -0.34647 0.97100 D31 -2.82901 -0.00071 -0.36486 0.00000 -0.36324 3.09094 D32 -0.81757 0.00028 -0.34039 0.00000 -0.33616 -1.15373 D33 0.00124 0.00008 0.00659 0.00000 0.00643 0.00767 D34 3.13884 0.00004 0.00577 0.00000 0.00590 -3.13845 D35 3.13562 0.00036 0.01025 0.00000 0.00966 -3.13791 D36 -0.00997 0.00032 0.00943 0.00000 0.00913 -0.00084 D37 -0.91769 0.00278 -0.03991 0.00000 -0.04506 -0.96275 D38 1.06651 -0.00043 -0.01704 0.00000 -0.01825 1.04826 D39 1.18223 0.00190 -0.03308 0.00000 -0.03511 1.14712 D40 -3.11676 -0.00131 -0.01020 0.00000 -0.00831 -3.12506 D41 -3.09870 0.00257 -0.02767 0.00000 -0.03028 -3.12898 D42 -1.11450 -0.00064 -0.00479 0.00000 -0.00347 -1.11797 D43 -1.10758 0.00573 0.51917 0.00000 0.51443 -0.59315 D44 1.02515 0.00394 0.53523 0.00000 0.53738 1.56253 D45 3.04535 0.00500 0.52290 0.00000 0.51883 -2.71901 D46 1.32206 -0.00472 -0.30468 0.00000 -0.29545 1.02661 D47 -0.58788 -0.00560 -0.33275 0.00000 -0.33132 -0.91921 Item Value Threshold Converged? Maximum Force 0.013988 0.000450 NO RMS Force 0.002965 0.000300 NO Maximum Displacement 0.712344 0.001800 NO RMS Displacement 0.158776 0.001200 NO Predicted change in Energy=-3.819471D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.859849 -1.040787 0.139493 2 6 0 1.609087 -1.394408 0.643832 3 6 0 0.528238 -0.494856 0.577594 4 6 0 0.718547 0.769848 -0.005218 5 6 0 1.981211 1.113149 -0.521272 6 6 0 3.047200 0.218316 -0.446812 7 1 0 -0.883799 -0.569477 2.188969 8 1 0 3.689662 -1.743404 0.196549 9 1 0 1.466246 -2.375716 1.093254 10 6 0 -0.792732 -0.906089 1.137567 11 6 0 -0.361762 1.807723 -0.106185 12 1 0 2.130508 2.089821 -0.981118 13 1 0 4.021232 0.494303 -0.846369 14 1 0 -0.493667 2.131297 -1.160522 15 8 0 -1.648339 1.415003 0.364416 16 16 0 -2.170172 -0.164627 0.188993 17 8 0 -2.057768 -0.630553 -1.192050 18 1 0 -0.909738 -2.005551 1.156268 19 1 0 -0.136574 2.695972 0.523313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394206 0.000000 3 C 2.434416 1.407769 0.000000 4 C 2.807938 2.428648 1.405476 0.000000 5 C 2.418275 2.789943 2.429880 1.406588 0.000000 6 C 1.401497 2.420444 2.811261 2.433479 1.393773 7 H 4.293877 3.046709 2.143815 3.029151 4.287764 8 H 1.088814 2.156537 3.420331 3.896751 3.404992 9 H 2.152632 1.088737 2.164115 3.414713 3.878667 10 C 3.788883 2.500192 1.492529 2.529562 3.811014 11 C 4.307336 3.834111 2.561547 1.501481 2.478760 12 H 3.404176 3.879715 3.417222 2.165258 1.089787 13 H 2.162692 3.406813 3.899630 3.419239 2.156466 14 H 4.795646 4.484178 3.310894 2.158178 2.751416 15 O 5.138604 4.310648 2.903532 2.480928 3.748226 16 S 5.105998 4.000254 2.746175 3.042310 4.401269 17 O 5.111189 4.171302 3.136476 3.328305 4.450145 18 H 4.021739 2.642076 2.164449 3.420994 4.571435 19 H 4.805126 4.448940 3.259802 2.172679 2.842798 6 7 8 9 10 6 C 0.000000 7 H 4.797990 0.000000 8 H 2.162179 5.124879 0.000000 9 H 3.405909 3.160031 2.479410 0.000000 10 C 4.303442 1.107722 4.656013 2.695319 0.000000 11 C 3.776673 3.345344 5.395941 4.720320 3.016194 12 H 2.151357 5.119312 4.302497 4.968428 4.691442 13 H 1.088372 5.865512 2.490974 4.304312 5.391785 14 H 4.087373 4.320355 5.861330 5.406840 3.820518 15 O 4.913068 2.802084 6.204673 4.959979 2.591774 16 S 5.269901 2.412170 6.068792 4.350877 1.829453 17 O 5.228446 3.579556 6.016609 4.548283 2.665211 18 H 4.813814 1.769026 4.705769 2.405471 1.105829 19 H 4.149258 3.741111 5.869831 5.349381 3.712505 11 12 13 14 15 11 C 0.000000 12 H 2.656406 0.000000 13 H 4.635038 2.477635 0.000000 14 H 1.110732 2.630627 4.812770 0.000000 15 O 1.425123 4.067619 5.870071 2.042493 0.000000 16 S 2.692144 4.994751 6.311865 3.146923 1.672816 17 O 3.162393 4.998658 6.191853 3.174149 2.602790 18 H 4.054025 5.530243 5.879991 4.759636 3.587861 19 H 1.111739 2.787542 4.900075 1.811538 1.987854 16 17 18 19 16 S 0.000000 17 O 1.461848 0.000000 18 H 2.431731 2.953504 0.000000 19 H 3.525665 4.207045 4.806530 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 -2.910459 -0.871315 0.138560 2 6 0 -1.681537 -1.436756 -0.198840 3 6 0 -0.536454 -0.630778 -0.343749 4 6 0 -0.639963 0.756504 -0.143509 5 6 0 -1.881749 1.316161 0.207545 6 6 0 -3.011510 0.511381 0.343824 7 1 0 0.894440 -1.250341 -1.815017 8 1 0 -3.790394 -1.503320 0.247196 9 1 0 -1.606081 -2.512062 -0.351715 10 6 0 0.759054 -1.271773 -0.715809 11 6 0 0.514532 1.704694 -0.293582 12 1 0 -1.964182 2.390392 0.371464 13 1 0 -3.968611 0.954205 0.612935 14 1 0 0.651841 2.300963 0.633421 15 8 0 1.775565 1.108823 -0.586343 16 16 0 2.171893 -0.390178 0.041538 17 8 0 1.999435 -0.441590 1.492267 18 1 0 0.791993 -2.337740 -0.423427 19 1 0 0.369235 2.394172 -1.153508 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0760928 0.7571951 0.6364763 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 343.8996857235 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Endo\Ex3_Endoprod_GS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999609 0.027595 -0.004440 0.000682 Ang= 3.20 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999398 -0.034190 0.005760 -0.001000 Ang= -3.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.776510476514E-01 A.U. after 15 cycles NFock= 14 Conv=0.99D-08 -V/T= 0.9977 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 -0.000529547 0.000885061 -0.000443577 2 6 -0.000024600 0.000318382 -0.000126152 3 6 -0.001826785 -0.001042137 0.000614162 4 6 0.001921985 -0.000574668 0.002072170 5 6 -0.000024864 -0.000354826 0.000569863 6 6 -0.000333919 -0.001155826 0.000252657 7 1 -0.000069327 0.000291209 0.000070144 8 1 -0.000068110 0.000079847 0.000028503 9 1 0.000031503 0.000015579 -0.000135604 10 6 0.002007349 -0.000656869 -0.001300432 11 6 0.000705450 0.001537915 -0.002173075 12 1 -0.000105162 -0.000120276 -0.000074075 13 1 -0.000076865 -0.000059271 0.000080858 14 1 -0.000354508 0.000423562 -0.000735807 15 8 -0.002231335 0.003891072 0.000236103 16 16 0.000532467 -0.004153549 0.001276743 17 8 -0.000210879 0.000608663 -0.000109546 18 1 0.000370958 0.000263619 -0.000349405 19 1 0.000286189 -0.000197486 0.000246470 ------------------------------------------------------------------- Cartesian Forces: Max 0.004153549 RMS 0.001119950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003601586 RMS 0.000723634 Search for a local minimum. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 8 ITU= 0 -1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00028 0.00865 0.01596 0.01620 0.01722 Eigenvalues --- 0.02013 0.02086 0.02119 0.02120 0.02134 Eigenvalues --- 0.02516 0.04398 0.05872 0.06565 0.07097 Eigenvalues --- 0.07568 0.09837 0.10703 0.12176 0.12357 Eigenvalues --- 0.15451 0.15994 0.16000 0.16003 0.16008 Eigenvalues --- 0.20383 0.21731 0.22001 0.22684 0.23070 Eigenvalues --- 0.24279 0.24713 0.32493 0.32544 0.32890 Eigenvalues --- 0.33161 0.33229 0.34856 0.34901 0.34919 Eigenvalues --- 0.34998 0.35005 0.38367 0.39554 0.41448 Eigenvalues --- 0.43923 0.45746 0.46105 0.46435 0.50147 Eigenvalues --- 0.91978 RFO step: Lambda=-1.86060595D-04 EMin= 2.76851172D-04 Quartic linear search produced a step of -0.10384. Iteration 1 RMS(Cart)= 0.01815583 RMS(Int)= 0.00053637 Iteration 2 RMS(Cart)= 0.00028018 RMS(Int)= 0.00049186 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00049186 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63467 -0.00087 0.00013 -0.00158 -0.00157 2.63310 R2 2.64845 -0.00140 -0.00039 -0.00147 -0.00204 2.64640 R3 2.05756 -0.00010 0.00003 -0.00022 -0.00019 2.05737 R4 2.66030 -0.00066 -0.00046 -0.00040 -0.00081 2.65949 R5 2.05742 -0.00007 -0.00004 -0.00004 -0.00008 2.05734 R6 2.65597 0.00041 0.00038 -0.00255 -0.00207 2.65389 R7 2.82047 -0.00284 -0.00132 -0.00425 -0.00601 2.81447 R8 2.65807 -0.00048 -0.00049 -0.00049 -0.00087 2.65720 R9 2.83739 0.00248 0.00001 0.00322 0.00357 2.84095 R10 2.63385 -0.00018 0.00026 -0.00084 -0.00064 2.63321 R11 2.05940 -0.00009 -0.00001 -0.00014 -0.00016 2.05924 R12 2.05673 -0.00011 -0.00001 -0.00019 -0.00020 2.05653 R13 2.09329 0.00016 -0.00012 0.00079 0.00067 2.09396 R14 3.45717 -0.00032 0.00056 -0.00261 -0.00238 3.45479 R15 2.08971 -0.00031 -0.00022 -0.00041 -0.00063 2.08909 R16 2.09898 0.00086 -0.00013 0.00235 0.00222 2.10120 R17 2.69309 0.00235 0.00119 0.00110 0.00273 2.69583 R18 2.10088 0.00004 -0.00012 0.00026 0.00014 2.10103 R19 3.16116 0.00360 -0.00041 0.00730 0.00703 3.16819 R20 2.76249 -0.00011 -0.00065 0.00107 0.00042 2.76291 A1 2.09338 0.00011 0.00014 -0.00052 -0.00047 2.09291 A2 2.09565 -0.00005 -0.00017 0.00045 0.00033 2.09598 A3 2.09414 -0.00005 0.00003 0.00007 0.00015 2.09429 A4 2.10562 0.00008 -0.00039 0.00077 0.00054 2.10616 A5 2.08936 -0.00009 0.00010 -0.00042 -0.00041 2.08895 A6 2.08821 0.00001 0.00029 -0.00035 -0.00013 2.08807 A7 2.08351 0.00015 0.00038 0.00000 0.00042 2.08393 A8 2.07809 -0.00100 0.00182 -0.00552 -0.00437 2.07372 A9 2.12157 0.00085 -0.00220 0.00549 0.00391 2.12549 A10 2.08668 -0.00068 -0.00014 -0.00070 -0.00119 2.08549 A11 2.15611 0.00081 -0.00188 0.00431 0.00380 2.15991 A12 2.04036 -0.00012 0.00199 -0.00346 -0.00261 2.03775 A13 2.10629 0.00020 -0.00016 0.00083 0.00094 2.10724 A14 2.09038 -0.00016 0.00015 -0.00088 -0.00088 2.08951 A15 2.08650 -0.00004 0.00001 0.00007 -0.00006 2.08644 A16 2.09082 0.00014 0.00015 -0.00033 -0.00021 2.09061 A17 2.09558 -0.00012 0.00002 -0.00019 -0.00015 2.09543 A18 2.09677 -0.00002 -0.00017 0.00052 0.00036 2.09713 A19 1.92319 0.00011 0.00137 -0.00281 -0.00138 1.92180 A20 1.93925 0.00004 -0.00253 0.00629 0.00403 1.94328 A21 1.95404 -0.00040 0.00060 -0.00325 -0.00283 1.95121 A22 1.88292 -0.00024 0.00028 -0.00243 -0.00215 1.88078 A23 1.85186 0.00023 0.00034 0.00162 0.00200 1.85386 A24 1.90928 0.00027 0.00005 0.00034 0.00023 1.90951 A25 1.92905 0.00050 0.00240 -0.00052 0.00141 1.93046 A26 2.02290 -0.00096 0.00140 -0.00824 -0.00435 2.01855 A27 1.94815 -0.00011 -0.00204 0.00198 -0.00075 1.94740 A28 1.86139 0.00054 -0.00413 0.00966 0.00474 1.86613 A29 1.90581 0.00003 0.00018 0.00153 0.00185 1.90766 A30 1.78857 0.00003 0.00203 -0.00393 -0.00272 1.78585 A31 2.10274 -0.00162 0.00549 -0.01726 -0.00904 2.09370 A32 1.66440 0.00129 0.00381 -0.00108 0.00410 1.66850 A33 1.87839 0.00017 -0.00002 0.00121 0.00126 1.87965 A34 1.95633 -0.00078 0.00023 -0.00444 -0.00438 1.95195 D1 -0.00609 -0.00001 -0.00087 0.00340 0.00254 -0.00355 D2 3.13535 -0.00015 -0.00114 0.00273 0.00157 3.13692 D3 3.14045 0.00003 -0.00075 0.00206 0.00132 -3.14141 D4 -0.00130 -0.00010 -0.00103 0.00139 0.00035 -0.00095 D5 0.00167 0.00003 0.00029 -0.00156 -0.00125 0.00042 D6 -3.13540 0.00005 0.00040 -0.00130 -0.00091 -3.13631 D7 3.13832 -0.00001 0.00018 -0.00022 -0.00004 3.13829 D8 0.00125 0.00001 0.00029 0.00003 0.00031 0.00156 D9 0.00117 -0.00003 0.00050 -0.00108 -0.00061 0.00057 D10 -3.13366 -0.00030 -0.00112 0.00403 0.00285 -3.13081 D11 -3.14026 0.00010 0.00078 -0.00041 0.00036 -3.13990 D12 0.00809 -0.00016 -0.00085 0.00470 0.00382 0.01191 D13 0.00805 0.00005 0.00043 -0.00303 -0.00258 0.00547 D14 -3.12505 -0.00048 0.00252 -0.02381 -0.02118 3.13696 D15 -3.14048 0.00032 0.00208 -0.00832 -0.00618 3.13653 D16 0.00961 -0.00022 0.00417 -0.02909 -0.02478 -0.01517 D17 1.62563 0.00013 0.01565 -0.02733 -0.01169 1.61394 D18 -2.57156 -0.00007 0.01526 -0.02816 -0.01269 -2.58425 D19 -0.43097 0.00003 0.01392 -0.02548 -0.01151 -0.44248 D20 -1.50905 -0.00014 0.01400 -0.02208 -0.00813 -1.51718 D21 0.57694 -0.00034 0.01360 -0.02291 -0.00913 0.56782 D22 2.71753 -0.00024 0.01227 -0.02024 -0.00795 2.70959 D23 -0.01254 -0.00003 -0.00100 0.00489 0.00388 -0.00867 D24 3.13305 -0.00021 -0.00140 -0.00116 -0.00254 3.13051 D25 3.12111 0.00047 -0.00302 0.02435 0.02123 -3.14085 D26 -0.01649 0.00029 -0.00342 0.01830 0.01481 -0.00168 D27 -2.17888 0.00066 -0.03472 0.08435 0.04927 -2.12960 D28 -0.05894 0.00106 -0.03728 0.09075 0.05351 -0.00543 D29 1.97958 0.00035 -0.03520 0.08140 0.04644 2.02601 D30 0.97100 0.00014 -0.03265 0.06407 0.03114 1.00214 D31 3.09094 0.00055 -0.03521 0.07048 0.03538 3.12631 D32 -1.15373 -0.00016 -0.03313 0.06113 0.02830 -1.12543 D33 0.00767 0.00000 0.00065 -0.00259 -0.00196 0.00571 D34 -3.13845 -0.00003 0.00054 -0.00285 -0.00230 -3.14075 D35 -3.13791 0.00018 0.00105 0.00344 0.00445 -3.13346 D36 -0.00084 0.00015 0.00094 0.00318 0.00410 0.00326 D37 -0.96275 0.00001 -0.00330 0.01755 0.01382 -0.94893 D38 1.04826 -0.00028 -0.00151 0.01263 0.01104 1.05930 D39 1.14712 0.00002 -0.00297 0.01634 0.01317 1.16029 D40 -3.12506 -0.00027 -0.00118 0.01142 0.01039 -3.11467 D41 -3.12898 0.00030 -0.00239 0.01713 0.01450 -3.11448 D42 -1.11797 0.00001 -0.00060 0.01221 0.01172 -1.10625 D43 -0.59315 0.00018 0.05035 -0.09267 -0.04271 -0.63586 D44 1.56253 0.00060 0.05118 -0.09141 -0.04014 1.52239 D45 -2.71901 0.00084 0.05064 -0.08772 -0.03745 -2.75646 D46 1.02661 -0.00044 -0.03022 0.04120 0.01171 1.03832 D47 -0.91921 -0.00103 -0.03211 0.04153 0.00953 -0.90968 Item Value Threshold Converged? Maximum Force 0.003602 0.000450 NO RMS Force 0.000724 0.000300 NO Maximum Displacement 0.085771 0.001800 NO RMS Displacement 0.018138 0.001200 NO Predicted change in Energy=-9.243087D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.859473 -1.041099 0.140051 2 6 0 1.607871 -1.395455 0.639469 3 6 0 0.528293 -0.494844 0.576036 4 6 0 0.720364 0.772277 0.001755 5 6 0 1.985338 1.117589 -0.505987 6 6 0 3.049842 0.221170 -0.435798 7 1 0 -0.872066 -0.589502 2.191874 8 1 0 3.688009 -1.745317 0.193886 9 1 0 1.462891 -2.379344 1.082417 10 6 0 -0.787859 -0.911421 1.134939 11 6 0 -0.363768 1.806463 -0.121659 12 1 0 2.135858 2.095893 -0.961753 13 1 0 4.025123 0.498541 -0.831040 14 1 0 -0.509258 2.095909 -1.185328 15 8 0 -1.642124 1.424446 0.383288 16 16 0 -2.172433 -0.156543 0.210055 17 8 0 -2.081435 -0.611908 -1.176311 18 1 0 -0.903545 -2.010846 1.136879 19 1 0 -0.133348 2.713953 0.477925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393375 0.000000 3 C 2.433696 1.407342 0.000000 4 C 2.807712 2.427634 1.404380 0.000000 5 C 2.416902 2.787462 2.427693 1.406130 0.000000 6 C 1.400416 2.418461 2.809749 2.433441 1.393436 7 H 4.282325 3.034734 2.140304 3.030989 4.284550 8 H 1.088712 2.155904 3.419580 3.896423 3.403696 9 H 2.151603 1.088697 2.163616 3.413486 3.876148 10 C 3.782810 2.493853 1.489351 2.528573 3.807905 11 C 4.308873 3.836529 2.564871 1.503368 2.478014 12 H 3.402691 3.877137 3.414817 2.164239 1.089705 13 H 2.161538 3.404809 3.898011 3.419051 2.156294 14 H 4.790178 4.472331 3.300139 2.161745 2.764348 15 O 5.138332 4.310445 2.903711 2.480372 3.747459 16 S 5.109542 4.001249 2.746327 3.045385 4.407174 17 O 5.131236 4.185927 3.145649 3.339743 4.469802 18 H 4.011781 2.633123 2.159391 3.416338 4.564183 19 H 4.813684 4.466002 3.277769 2.173860 2.829362 6 7 8 9 10 6 C 0.000000 7 H 4.789907 0.000000 8 H 2.161210 5.110984 0.000000 9 H 3.403830 3.144273 2.478433 0.000000 10 C 4.298595 1.108077 4.649125 2.687644 0.000000 11 C 3.776846 3.369191 5.397370 4.723078 3.024200 12 H 2.150949 5.119015 4.301112 4.965809 4.689155 13 H 1.088267 5.856988 2.489782 4.302159 5.386822 14 H 4.091898 4.329961 5.854426 5.390727 3.808582 15 O 4.912567 2.814242 6.204321 4.959710 2.598273 16 S 5.275599 2.409567 6.072005 4.349418 1.828195 17 O 5.250940 3.578791 6.037263 4.559378 2.665506 18 H 4.804630 1.770375 4.694903 2.395574 1.105497 19 H 4.145064 3.794224 5.879502 5.371691 3.742110 11 12 13 14 15 11 C 0.000000 12 H 2.652858 0.000000 13 H 4.634247 2.477486 0.000000 14 H 1.111908 2.654548 4.820551 0.000000 15 O 1.426570 4.066095 5.869376 2.048123 0.000000 16 S 2.689739 5.000797 6.318442 3.128384 1.676534 17 O 3.148203 5.016351 6.216297 3.131149 2.602322 18 H 4.055506 5.523363 5.870391 4.734296 3.593694 19 H 1.111815 2.757529 4.890227 1.813752 1.987005 16 17 18 19 16 S 0.000000 17 O 1.462070 0.000000 18 H 2.430539 2.948780 0.000000 19 H 3.531199 4.194387 4.832303 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 -2.912602 -0.871012 0.141827 2 6 0 -1.682915 -1.436984 -0.188384 3 6 0 -0.538123 -0.631660 -0.335080 4 6 0 -0.642278 0.755864 -0.144789 5 6 0 -1.886156 1.316442 0.195392 6 6 0 -3.015466 0.512192 0.335042 7 1 0 0.881431 -1.272861 -1.802945 8 1 0 -3.792099 -1.502989 0.253098 9 1 0 -1.606243 -2.513243 -0.333460 10 6 0 0.752221 -1.278362 -0.702441 11 6 0 0.516267 1.705585 -0.270964 12 1 0 -1.969029 2.391337 0.354101 13 1 0 -3.973691 0.956115 0.597840 14 1 0 0.663331 2.271337 0.674888 15 8 0 1.770582 1.109732 -0.597699 16 16 0 2.173185 -0.391684 0.030334 17 8 0 2.020527 -0.431937 1.483855 18 1 0 0.782261 -2.339338 -0.393329 19 1 0 0.368515 2.421821 -1.108405 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0821408 0.7561013 0.6347079 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 343.8680363421 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Endo\Ex3_Endoprod_GS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000949 -0.000909 -0.000078 Ang= 0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777923611038E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9977 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 0.000113956 0.000213787 -0.000174307 2 6 0.000182989 -0.000351172 0.000160872 3 6 -0.000732144 -0.000683448 0.000560397 4 6 0.000922021 0.000628283 0.000427009 5 6 0.000105581 0.000102775 -0.000059869 6 6 0.000173516 -0.000361884 -0.000013961 7 1 -0.000137113 0.000131185 0.000222669 8 1 0.000014226 -0.000036261 0.000006059 9 1 0.000023840 -0.000089144 -0.000086070 10 6 0.000163550 -0.000509920 -0.000619492 11 6 0.000376385 0.000754923 -0.001043682 12 1 0.000023957 0.000042082 0.000024625 13 1 0.000013973 0.000038938 0.000031950 14 1 -0.000219918 -0.000017986 0.000057945 15 8 -0.001142640 0.002959337 -0.000399514 16 16 -0.000028722 -0.003188502 0.001152307 17 8 -0.000063976 0.000625623 -0.000074547 18 1 -0.000032372 -0.000105152 -0.000172964 19 1 0.000242891 -0.000153463 0.000000574 ------------------------------------------------------------------- Cartesian Forces: Max 0.003188502 RMS 0.000701860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002628513 RMS 0.000419112 Search for a local minimum. Step number 9 out of a maximum of 111 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 8 9 DE= -1.41D-04 DEPred=-9.24D-05 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 2.6070D-01 4.1785D-01 Trust test= 1.53D+00 RLast= 1.39D-01 DXMaxT set to 2.61D-01 ITU= 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00026 0.00845 0.01156 0.01615 0.01728 Eigenvalues --- 0.02014 0.02097 0.02119 0.02120 0.02130 Eigenvalues --- 0.02518 0.04463 0.05922 0.06308 0.06742 Eigenvalues --- 0.07102 0.09929 0.10725 0.12134 0.12338 Eigenvalues --- 0.14934 0.15994 0.15999 0.16002 0.16005 Eigenvalues --- 0.19911 0.21149 0.22000 0.22702 0.22966 Eigenvalues --- 0.24433 0.24701 0.31928 0.32501 0.32653 Eigenvalues --- 0.33169 0.33298 0.33802 0.34867 0.34936 Eigenvalues --- 0.34998 0.35038 0.37182 0.39713 0.41563 Eigenvalues --- 0.42612 0.44729 0.45814 0.46176 0.54852 Eigenvalues --- 0.91977 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-4.56742321D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.98087 -0.98087 Iteration 1 RMS(Cart)= 0.03858936 RMS(Int)= 0.00097375 Iteration 2 RMS(Cart)= 0.00116871 RMS(Int)= 0.00030926 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00030926 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63310 0.00017 -0.00154 0.00172 0.00025 2.63335 R2 2.64640 -0.00011 -0.00200 0.00144 -0.00043 2.64597 R3 2.05737 0.00003 -0.00019 0.00038 0.00019 2.05755 R4 2.65949 0.00048 -0.00079 0.00320 0.00236 2.66185 R5 2.05734 0.00004 -0.00008 0.00047 0.00039 2.05773 R6 2.65389 0.00133 -0.00203 0.00239 0.00010 2.65399 R7 2.81447 -0.00014 -0.00589 0.00398 -0.00175 2.81272 R8 2.65720 0.00029 -0.00085 0.00162 0.00070 2.65790 R9 2.84095 0.00128 0.00350 0.00077 0.00396 2.84492 R10 2.63321 0.00029 -0.00062 0.00107 0.00050 2.63371 R11 2.05924 0.00003 -0.00015 0.00042 0.00027 2.05951 R12 2.05653 0.00001 -0.00020 0.00028 0.00008 2.05661 R13 2.09396 0.00026 0.00066 0.00196 0.00262 2.09658 R14 3.45479 -0.00019 -0.00233 -0.00301 -0.00507 3.44972 R15 2.08909 0.00011 -0.00061 0.00146 0.00085 2.08993 R16 2.10120 -0.00003 0.00218 -0.00117 0.00101 2.10221 R17 2.69583 0.00131 0.00268 0.00099 0.00350 2.69932 R18 2.10103 -0.00007 0.00014 0.00011 0.00025 2.10128 R19 3.16819 0.00263 0.00689 0.00767 0.01466 3.18284 R20 2.76291 -0.00013 0.00041 0.00006 0.00047 2.76338 A1 2.09291 0.00015 -0.00046 0.00014 -0.00029 2.09262 A2 2.09598 -0.00009 0.00032 -0.00030 0.00000 2.09598 A3 2.09429 -0.00006 0.00014 0.00017 0.00029 2.09458 A4 2.10616 0.00002 0.00053 0.00058 0.00096 2.10712 A5 2.08895 -0.00007 -0.00040 -0.00080 -0.00112 2.08783 A6 2.08807 0.00005 -0.00013 0.00021 0.00016 2.08823 A7 2.08393 -0.00015 0.00042 -0.00153 -0.00105 2.08288 A8 2.07372 -0.00019 -0.00428 -0.00148 -0.00516 2.06856 A9 2.12549 0.00034 0.00384 0.00300 0.00615 2.13163 A10 2.08549 -0.00025 -0.00117 0.00064 -0.00034 2.08515 A11 2.15991 0.00020 0.00372 0.00139 0.00379 2.16370 A12 2.03775 0.00005 -0.00256 -0.00206 -0.00386 2.03388 A13 2.10724 0.00010 0.00093 0.00041 0.00113 2.10837 A14 2.08951 -0.00004 -0.00086 0.00005 -0.00072 2.08878 A15 2.08644 -0.00006 -0.00006 -0.00045 -0.00043 2.08601 A16 2.09061 0.00013 -0.00020 -0.00021 -0.00040 2.09021 A17 2.09543 -0.00005 -0.00015 0.00061 0.00046 2.09589 A18 2.09713 -0.00009 0.00035 -0.00041 -0.00006 2.09707 A19 1.92180 0.00011 -0.00136 -0.00054 -0.00176 1.92004 A20 1.94328 0.00000 0.00395 0.00702 0.01058 1.95387 A21 1.95121 -0.00003 -0.00278 0.00021 -0.00248 1.94873 A22 1.88078 -0.00022 -0.00210 -0.00346 -0.00558 1.87519 A23 1.85386 0.00007 0.00196 -0.00008 0.00182 1.85568 A24 1.90951 0.00007 0.00022 -0.00367 -0.00319 1.90632 A25 1.93046 0.00011 0.00138 -0.00248 -0.00087 1.92960 A26 2.01855 -0.00016 -0.00427 -0.00050 -0.00635 2.01221 A27 1.94740 -0.00012 -0.00074 -0.00009 -0.00035 1.94705 A28 1.86613 0.00013 0.00465 0.00069 0.00591 1.87204 A29 1.90766 0.00006 0.00182 0.00151 0.00323 1.91089 A30 1.78585 -0.00002 -0.00266 0.00131 -0.00095 1.78490 A31 2.09370 -0.00079 -0.00887 -0.00626 -0.01616 2.07754 A32 1.66850 0.00082 0.00402 0.00526 0.00858 1.67708 A33 1.87965 0.00018 0.00123 0.00094 0.00218 1.88183 A34 1.95195 -0.00077 -0.00429 -0.01033 -0.01443 1.93752 D1 -0.00355 -0.00003 0.00249 0.00167 0.00414 0.00059 D2 3.13692 -0.00010 0.00154 -0.00077 0.00075 3.13767 D3 -3.14141 0.00000 0.00130 0.00039 0.00167 -3.13974 D4 -0.00095 -0.00007 0.00035 -0.00206 -0.00172 -0.00267 D5 0.00042 -0.00001 -0.00123 -0.00375 -0.00498 -0.00456 D6 -3.13631 0.00001 -0.00089 -0.00353 -0.00441 -3.14072 D7 3.13829 -0.00004 -0.00004 -0.00246 -0.00251 3.13578 D8 0.00156 -0.00003 0.00030 -0.00224 -0.00194 -0.00038 D9 0.00057 0.00003 -0.00060 0.00302 0.00246 0.00303 D10 -3.13081 -0.00016 0.00280 0.00455 0.00729 -3.12352 D11 -3.13990 0.00010 0.00035 0.00546 0.00585 -3.13405 D12 0.01191 -0.00009 0.00375 0.00699 0.01068 0.02259 D13 0.00547 0.00001 -0.00253 -0.00559 -0.00814 -0.00266 D14 3.13696 -0.00025 -0.02077 -0.01048 -0.03143 3.10553 D15 3.13653 0.00020 -0.00606 -0.00719 -0.01322 3.12332 D16 -0.01517 -0.00006 -0.02431 -0.01208 -0.03651 -0.05168 D17 1.61394 0.00008 -0.01146 -0.02189 -0.03336 1.58059 D18 -2.58425 -0.00012 -0.01245 -0.02206 -0.03472 -2.61897 D19 -0.44248 -0.00006 -0.01129 -0.02157 -0.03295 -0.47543 D20 -1.51718 -0.00012 -0.00797 -0.02030 -0.02834 -1.54552 D21 0.56782 -0.00032 -0.00895 -0.02047 -0.02970 0.53812 D22 2.70959 -0.00026 -0.00779 -0.01998 -0.02793 2.68165 D23 -0.00867 -0.00005 0.00380 0.00356 0.00737 -0.00129 D24 3.13051 -0.00004 -0.00249 0.00483 0.00235 3.13285 D25 -3.14085 0.00019 0.02082 0.00809 0.02892 -3.11193 D26 -0.00168 0.00020 0.01453 0.00936 0.02390 0.02222 D27 -2.12960 0.00042 0.04833 0.04535 0.09401 -2.03559 D28 -0.00543 0.00057 0.05249 0.04393 0.09651 0.09108 D29 2.02601 0.00035 0.04555 0.04523 0.09073 2.11675 D30 1.00214 0.00017 0.03054 0.04061 0.07136 1.07350 D31 3.12631 0.00032 0.03470 0.03918 0.07385 -3.08302 D32 -1.12543 0.00010 0.02776 0.04048 0.06808 -1.05735 D33 0.00571 0.00005 -0.00192 0.00113 -0.00078 0.00493 D34 -3.14075 0.00003 -0.00226 0.00091 -0.00135 3.14109 D35 -3.13346 0.00005 0.00436 -0.00014 0.00423 -3.12923 D36 0.00326 0.00003 0.00402 -0.00036 0.00367 0.00693 D37 -0.94893 0.00023 0.01356 0.02198 0.03558 -0.91335 D38 1.05930 -0.00023 0.01083 0.01315 0.02396 1.08326 D39 1.16029 0.00023 0.01292 0.02333 0.03618 1.19647 D40 -3.11467 -0.00024 0.01019 0.01450 0.02457 -3.09010 D41 -3.11448 0.00023 0.01422 0.01947 0.03371 -3.08077 D42 -1.10625 -0.00023 0.01149 0.01064 0.02209 -1.08416 D43 -0.63586 0.00027 -0.04189 -0.03607 -0.07752 -0.71338 D44 1.52239 0.00041 -0.03938 -0.03911 -0.07842 1.44397 D45 -2.75646 0.00051 -0.03673 -0.03660 -0.07297 -2.82943 D46 1.03832 -0.00032 0.01148 0.00566 0.01673 1.05504 D47 -0.90968 -0.00071 0.00935 0.00488 0.01418 -0.89550 Item Value Threshold Converged? Maximum Force 0.002629 0.000450 NO RMS Force 0.000419 0.000300 NO Maximum Displacement 0.179705 0.001800 NO RMS Displacement 0.038502 0.001200 NO Predicted change in Energy=-1.000340D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.864442 -1.039393 0.144020 2 6 0 1.609609 -1.398403 0.632251 3 6 0 0.528679 -0.497314 0.571005 4 6 0 0.723712 0.774067 0.007107 5 6 0 1.994145 1.126143 -0.483076 6 6 0 3.059226 0.229907 -0.414065 7 1 0 -0.853705 -0.636728 2.197671 8 1 0 3.692323 -1.744741 0.195046 9 1 0 1.462212 -2.387998 1.062003 10 6 0 -0.784145 -0.923357 1.128134 11 6 0 -0.366461 1.800084 -0.151752 12 1 0 2.147254 2.108827 -0.928780 13 1 0 4.037756 0.513183 -0.797023 14 1 0 -0.543339 2.018673 -1.228071 15 8 0 -1.626020 1.445900 0.421354 16 16 0 -2.182493 -0.135440 0.258473 17 8 0 -2.139860 -0.564997 -1.138681 18 1 0 -0.905507 -2.022037 1.092254 19 1 0 -0.120599 2.743589 0.382829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393508 0.000000 3 C 2.435560 1.408589 0.000000 4 C 2.808933 2.428013 1.404432 0.000000 5 C 2.416653 2.786603 2.427816 1.406498 0.000000 6 C 1.400186 2.418173 2.811206 2.434774 1.393700 7 H 4.266643 3.016390 2.139268 3.045843 4.290032 8 H 1.088810 2.156107 3.421412 3.897738 3.403767 9 H 2.151204 1.088903 2.165006 3.414212 3.875489 10 C 3.780758 2.490307 1.488427 2.532111 3.809901 11 C 4.311477 3.840551 2.569375 1.505464 2.477182 12 H 3.402433 3.876409 3.414837 2.164242 1.089845 13 H 2.161648 3.404833 3.899516 3.420171 2.156532 14 H 4.779892 4.446616 3.273544 2.163360 2.791138 15 O 5.139829 4.313216 2.905375 2.478750 3.745108 16 S 5.128526 4.014327 2.753013 3.055555 4.425583 17 O 5.187813 4.229572 3.169969 3.362434 4.514395 18 H 4.009645 2.631792 2.157168 3.413224 4.560777 19 H 4.824774 4.495768 3.310653 2.175556 2.799654 6 7 8 9 10 6 C 0.000000 7 H 4.783645 0.000000 8 H 2.161263 5.089654 0.000000 9 H 3.403331 3.117718 2.477658 0.000000 10 C 4.298826 1.109461 4.645868 2.682474 0.000000 11 C 3.777512 3.419831 5.399979 4.728348 3.038042 12 H 2.151039 5.130159 4.301187 4.965273 4.692349 13 H 1.088312 5.849520 2.490330 4.301890 5.387078 14 H 4.103751 4.345479 5.842035 5.355878 3.776934 15 O 4.912036 2.844136 6.206140 4.964512 2.611833 16 S 5.297302 2.403634 6.091578 4.359306 1.825513 17 O 5.309184 3.576392 6.097948 4.597963 2.665489 18 H 4.802016 1.773052 4.692751 2.396025 1.105945 19 H 4.130972 3.906102 5.892261 5.412925 3.800298 11 12 13 14 15 11 C 0.000000 12 H 2.649124 0.000000 13 H 4.633531 2.477385 0.000000 14 H 1.112444 2.708689 4.841356 0.000000 15 O 1.428421 4.062011 5.867944 2.054476 0.000000 16 S 2.685612 5.019264 6.342419 3.088178 1.684289 17 O 3.116502 5.056950 6.280298 3.038457 2.596429 18 H 4.055457 5.519780 5.867926 4.673587 3.604973 19 H 1.111947 2.695626 4.864018 1.816373 1.987907 16 17 18 19 16 S 0.000000 17 O 1.462318 0.000000 18 H 2.425929 2.936607 0.000000 19 H 3.543399 4.164030 4.881655 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 -2.923343 -0.870084 0.146208 2 6 0 -1.690467 -1.440542 -0.164370 3 6 0 -0.542693 -0.637545 -0.312465 4 6 0 -0.648277 0.752289 -0.140294 5 6 0 -1.897297 1.317769 0.173421 6 6 0 -3.028715 0.516084 0.313408 7 1 0 0.860581 -1.331856 -1.770279 8 1 0 -3.803542 -1.500807 0.259989 9 1 0 -1.612886 -2.519412 -0.289795 10 6 0 0.744180 -1.295801 -0.667530 11 6 0 0.516477 1.701901 -0.229774 12 1 0 -1.981484 2.394985 0.315832 13 1 0 -3.989908 0.964739 0.556799 14 1 0 0.685857 2.205531 0.747569 15 8 0 1.756369 1.111510 -0.622830 16 16 0 2.180954 -0.392586 0.005065 17 8 0 2.072563 -0.401565 1.463332 18 1 0 0.776573 -2.344264 -0.317115 19 1 0 0.358902 2.468481 -1.019680 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0973161 0.7513045 0.6292341 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 343.6233771707 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Endo\Ex3_Endoprod_GS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003378 -0.002079 -0.000564 Ang= 0.46 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) = -0.779168457027E-01 A.U. after 15 cycles NFock= 14 Conv=0.78D-08 -V/T= 0.9977 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 -0.000115058 0.000131406 0.000216887 2 6 -0.000062069 0.000123906 -0.000053143 3 6 0.000662415 -0.000546383 0.000397506 4 6 0.000341121 0.000734885 -0.000932777 5 6 0.000128533 -0.000192741 -0.000224052 6 6 -0.000085806 0.000065799 0.000045581 7 1 0.000159579 -0.000193076 -0.000040488 8 1 -0.000047557 -0.000015980 -0.000038202 9 1 -0.000005104 0.000101997 -0.000007884 10 6 -0.000654093 0.000037076 -0.000026327 11 6 -0.000257534 -0.000380103 0.000542893 12 1 0.000062574 0.000014906 0.000138822 13 1 -0.000019617 0.000022746 0.000035822 14 1 -0.000026026 -0.000130808 0.000509767 15 8 0.000187786 0.001083401 -0.000812050 16 16 -0.000121812 -0.000733080 0.000776204 17 8 0.000005101 0.000306790 -0.000263964 18 1 -0.000046326 -0.000162250 -0.000024938 19 1 -0.000106107 -0.000268490 -0.000239659 ------------------------------------------------------------------- Cartesian Forces: Max 0.001083401 RMS 0.000358199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000611838 RMS 0.000185680 Search for a local minimum. Step number 10 out of a maximum of 111 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 8 9 10 DE= -1.24D-04 DEPred=-1.00D-04 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 2.76D-01 DXNew= 4.3844D-01 8.2875D-01 Trust test= 1.24D+00 RLast= 2.76D-01 DXMaxT set to 4.38D-01 ITU= 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00025 0.00684 0.01243 0.01611 0.01740 Eigenvalues --- 0.02016 0.02097 0.02119 0.02120 0.02134 Eigenvalues --- 0.02601 0.04426 0.05715 0.05953 0.06787 Eigenvalues --- 0.07118 0.10055 0.10782 0.12160 0.12313 Eigenvalues --- 0.14759 0.15992 0.16002 0.16003 0.16010 Eigenvalues --- 0.19671 0.21355 0.22000 0.22727 0.23092 Eigenvalues --- 0.24524 0.24665 0.31762 0.32506 0.32751 Eigenvalues --- 0.33173 0.33443 0.34833 0.34885 0.34938 Eigenvalues --- 0.35006 0.35045 0.38013 0.41478 0.41539 Eigenvalues --- 0.42795 0.44537 0.45834 0.46287 0.55636 Eigenvalues --- 0.92018 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-9.15426522D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.33887 -0.36144 0.02257 Iteration 1 RMS(Cart)= 0.03475879 RMS(Int)= 0.00084474 Iteration 2 RMS(Cart)= 0.00099323 RMS(Int)= 0.00026600 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00026600 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63335 -0.00014 0.00012 -0.00104 -0.00085 2.63250 R2 2.64597 0.00000 -0.00010 -0.00025 -0.00023 2.64574 R3 2.05755 -0.00003 0.00007 -0.00024 -0.00018 2.05738 R4 2.66185 -0.00035 0.00082 -0.00144 -0.00067 2.66118 R5 2.05773 -0.00010 0.00013 -0.00035 -0.00021 2.05752 R6 2.65399 0.00061 0.00008 -0.00081 -0.00093 2.65306 R7 2.81272 0.00060 -0.00046 0.00118 0.00088 2.81360 R8 2.65790 0.00001 0.00026 -0.00037 -0.00018 2.65771 R9 2.84492 -0.00001 0.00126 -0.00059 0.00043 2.84535 R10 2.63371 -0.00017 0.00018 -0.00095 -0.00072 2.63299 R11 2.05951 -0.00003 0.00009 -0.00014 -0.00004 2.05947 R12 2.05661 -0.00002 0.00003 -0.00018 -0.00015 2.05646 R13 2.09658 -0.00010 0.00087 0.00023 0.00110 2.09768 R14 3.44972 0.00004 -0.00166 -0.00139 -0.00284 3.44688 R15 2.08993 0.00017 0.00030 0.00083 0.00113 2.09106 R16 2.10221 -0.00051 0.00029 -0.00055 -0.00026 2.10196 R17 2.69932 -0.00042 0.00112 -0.00289 -0.00193 2.69739 R18 2.10128 -0.00037 0.00008 -0.00051 -0.00043 2.10084 R19 3.18284 0.00049 0.00481 0.00240 0.00726 3.19010 R20 2.76338 0.00016 0.00015 0.00071 0.00086 2.76424 A1 2.09262 0.00013 -0.00009 0.00021 0.00017 2.09279 A2 2.09598 -0.00009 -0.00001 -0.00025 -0.00028 2.09570 A3 2.09458 -0.00004 0.00010 0.00004 0.00011 2.09469 A4 2.10712 0.00000 0.00031 0.00020 0.00038 2.10750 A5 2.08783 0.00003 -0.00037 0.00014 -0.00017 2.08766 A6 2.08823 -0.00003 0.00006 -0.00033 -0.00021 2.08802 A7 2.08288 -0.00006 -0.00036 -0.00036 -0.00069 2.08220 A8 2.06856 0.00009 -0.00165 -0.00192 -0.00304 2.06552 A9 2.13163 -0.00003 0.00199 0.00225 0.00367 2.13530 A10 2.08515 -0.00003 -0.00009 0.00059 0.00070 2.08585 A11 2.16370 -0.00033 0.00120 -0.00104 -0.00085 2.16285 A12 2.03388 0.00036 -0.00125 0.00047 -0.00005 2.03383 A13 2.10837 -0.00008 0.00036 -0.00046 -0.00028 2.10809 A14 2.08878 0.00007 -0.00023 0.00033 0.00020 2.08898 A15 2.08601 0.00001 -0.00014 0.00015 0.00009 2.08610 A16 2.09021 0.00004 -0.00013 -0.00018 -0.00030 2.08992 A17 2.09589 0.00000 0.00016 0.00014 0.00029 2.09618 A18 2.09707 -0.00004 -0.00003 0.00005 0.00001 2.09708 A19 1.92004 -0.00010 -0.00057 -0.00334 -0.00380 1.91624 A20 1.95387 0.00003 0.00350 0.00650 0.00960 1.96346 A21 1.94873 0.00000 -0.00078 -0.00233 -0.00300 1.94573 A22 1.87519 0.00004 -0.00184 0.00079 -0.00102 1.87418 A23 1.85568 -0.00004 0.00057 -0.00069 -0.00018 1.85551 A24 1.90632 0.00006 -0.00109 -0.00119 -0.00207 1.90425 A25 1.92960 -0.00013 -0.00033 -0.00237 -0.00247 1.92713 A26 2.01221 0.00056 -0.00205 -0.00344 -0.00685 2.00536 A27 1.94705 -0.00002 -0.00010 0.00306 0.00335 1.95041 A28 1.87204 -0.00021 0.00189 0.00431 0.00666 1.87870 A29 1.91089 0.00001 0.00105 -0.00023 0.00074 1.91163 A30 1.78490 -0.00024 -0.00026 -0.00107 -0.00094 1.78396 A31 2.07754 -0.00015 -0.00527 -0.01065 -0.01690 2.06064 A32 1.67708 0.00016 0.00282 -0.00082 0.00136 1.67844 A33 1.88183 0.00014 0.00071 0.00070 0.00133 1.88317 A34 1.93752 -0.00040 -0.00479 -0.00602 -0.01065 1.92687 D1 0.00059 -0.00007 0.00135 -0.00082 0.00051 0.00110 D2 3.13767 -0.00001 0.00022 0.00066 0.00087 3.13854 D3 -3.13974 -0.00003 0.00054 -0.00012 0.00041 -3.13934 D4 -0.00267 0.00003 -0.00059 0.00136 0.00077 -0.00190 D5 -0.00456 0.00000 -0.00166 0.00009 -0.00158 -0.00614 D6 -3.14072 -0.00001 -0.00147 -0.00120 -0.00266 3.13980 D7 3.13578 -0.00004 -0.00085 -0.00061 -0.00148 3.13430 D8 -0.00038 -0.00005 -0.00067 -0.00190 -0.00256 -0.00295 D9 0.00303 0.00007 0.00085 0.00143 0.00230 0.00533 D10 -3.12352 0.00003 0.00240 0.00409 0.00647 -3.11705 D11 -3.13405 0.00001 0.00197 -0.00005 0.00194 -3.13211 D12 0.02259 -0.00003 0.00353 0.00260 0.00611 0.02870 D13 -0.00266 -0.00001 -0.00270 -0.00131 -0.00402 -0.00668 D14 3.10553 0.00006 -0.01017 -0.00053 -0.01077 3.09476 D15 3.12332 0.00004 -0.00434 -0.00410 -0.00842 3.11490 D16 -0.05168 0.00010 -0.01181 -0.00332 -0.01517 -0.06685 D17 1.58059 -0.00018 -0.01104 -0.03234 -0.04336 1.53723 D18 -2.61897 -0.00017 -0.01148 -0.02938 -0.04099 -2.65996 D19 -0.47543 -0.00006 -0.01091 -0.02789 -0.03888 -0.51430 D20 -1.54552 -0.00022 -0.00942 -0.02958 -0.03901 -1.58453 D21 0.53812 -0.00021 -0.00986 -0.02663 -0.03665 0.50147 D22 2.68165 -0.00010 -0.00929 -0.02513 -0.03453 2.64712 D23 -0.00129 -0.00006 0.00241 0.00059 0.00300 0.00170 D24 3.13285 0.00008 0.00085 0.00338 0.00422 3.13707 D25 -3.11193 -0.00011 0.00932 -0.00010 0.00928 -3.10265 D26 0.02222 0.00003 0.00776 0.00269 0.01050 0.03272 D27 -2.03559 0.00003 0.03075 0.04399 0.07496 -1.96063 D28 0.09108 0.00007 0.03150 0.04532 0.07684 0.16792 D29 2.11675 0.00012 0.02970 0.04383 0.07344 2.19019 D30 1.07350 0.00009 0.02348 0.04475 0.06841 1.14190 D31 -3.08302 0.00013 0.02423 0.04608 0.07029 -3.01273 D32 -1.05735 0.00018 0.02243 0.04459 0.06688 -0.99047 D33 0.00493 0.00006 -0.00022 0.00002 -0.00018 0.00475 D34 3.14109 0.00007 -0.00041 0.00131 0.00091 -3.14119 D35 -3.12923 -0.00008 0.00133 -0.00276 -0.00140 -3.13062 D36 0.00693 -0.00007 0.00115 -0.00147 -0.00031 0.00662 D37 -0.91335 0.00021 0.01174 0.01764 0.02946 -0.88389 D38 1.08326 -0.00012 0.00787 0.01098 0.01882 1.10208 D39 1.19647 0.00014 0.01196 0.01798 0.02993 1.22640 D40 -3.09010 -0.00020 0.00809 0.01131 0.01929 -3.07081 D41 -3.08077 0.00014 0.01109 0.01698 0.02813 -3.05264 D42 -1.08416 -0.00019 0.00722 0.01031 0.01749 -1.06667 D43 -0.71338 0.00010 -0.02531 -0.05102 -0.07602 -0.78940 D44 1.44397 0.00016 -0.02567 -0.05313 -0.07880 1.36516 D45 -2.82943 -0.00001 -0.02388 -0.05220 -0.07581 -2.90525 D46 1.05504 -0.00023 0.00540 0.02002 0.02495 1.08000 D47 -0.89550 -0.00035 0.00459 0.02123 0.02571 -0.86979 Item Value Threshold Converged? Maximum Force 0.000612 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.153752 0.001800 NO RMS Displacement 0.034745 0.001200 NO Predicted change in Energy=-2.728553D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.869936 -1.034854 0.153614 2 6 0 1.612370 -1.398765 0.629755 3 6 0 0.529650 -0.500769 0.563081 4 6 0 0.725829 0.771688 0.003244 5 6 0 1.999654 1.130087 -0.473081 6 6 0 3.066520 0.237107 -0.397433 7 1 0 -0.835570 -0.685437 2.197205 8 1 0 3.698812 -1.738584 0.208704 9 1 0 1.464169 -2.390175 1.054734 10 6 0 -0.782976 -0.933743 1.116566 11 6 0 -0.369146 1.790058 -0.173012 12 1 0 2.154212 2.115534 -0.912079 13 1 0 4.047987 0.525293 -0.768808 14 1 0 -0.580961 1.949024 -1.253333 15 8 0 -1.602790 1.462761 0.466104 16 16 0 -2.190742 -0.110848 0.299224 17 8 0 -2.188929 -0.509294 -1.108238 18 1 0 -0.911957 -2.030278 1.042985 19 1 0 -0.108842 2.761156 0.301467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393060 0.000000 3 C 2.435128 1.408234 0.000000 4 C 2.807740 2.426796 1.403941 0.000000 5 C 2.416011 2.785916 2.427804 1.406401 0.000000 6 C 1.400065 2.417797 2.811184 2.434164 1.393320 7 H 4.246073 2.993016 2.137356 3.061804 4.297097 8 H 1.088717 2.155459 3.420724 3.896448 3.403122 9 H 2.150603 1.088790 2.164464 3.412940 3.874688 10 C 3.779057 2.488155 1.488893 2.534655 3.811745 11 C 4.310275 3.839197 2.568571 1.505694 2.477260 12 H 3.401898 3.875712 3.414724 2.164259 1.089823 13 H 2.161648 3.404439 3.899413 3.419577 2.156130 14 H 4.774068 4.423168 3.245659 2.161667 2.817628 15 O 5.132349 4.307245 2.900371 2.472709 3.737692 16 S 5.146402 4.028851 2.760832 3.061513 4.437994 17 O 5.240286 4.273366 3.191246 3.372258 4.542600 18 H 4.010557 2.634728 2.155907 3.407993 4.556735 19 H 4.827492 4.513899 3.334107 2.177980 2.775980 6 7 8 9 10 6 C 0.000000 7 H 4.775933 0.000000 8 H 2.161145 5.062003 0.000000 9 H 3.402782 3.082235 2.476685 0.000000 10 C 4.299035 1.110045 4.643104 2.678560 0.000000 11 C 3.777013 3.458837 5.398639 4.726812 3.041933 12 H 2.150734 5.143139 4.300717 4.964467 4.694738 13 H 1.088231 5.840567 2.490500 4.301322 5.387172 14 H 4.119144 4.348726 5.835448 5.323381 3.737322 15 O 4.904119 2.863579 6.198536 4.959621 2.615038 16 S 5.314622 2.401869 6.111019 4.373157 1.824009 17 O 5.355567 3.576109 6.157189 4.643413 2.665823 18 H 4.800428 1.773882 4.694710 2.403256 1.106544 19 H 4.116092 4.000119 5.895294 5.438565 3.843321 11 12 13 14 15 11 C 0.000000 12 H 2.649432 0.000000 13 H 4.633105 2.477050 0.000000 14 H 1.112308 2.761404 4.867128 0.000000 15 O 1.427400 4.054697 5.859618 2.058410 0.000000 16 S 2.674820 5.030175 6.361376 3.040543 1.688130 17 O 3.077869 5.078491 6.331248 2.941078 2.590581 18 H 4.045770 5.514655 5.866393 4.606243 3.607126 19 H 1.111719 2.647817 4.839814 1.816551 1.986156 16 17 18 19 16 S 0.000000 17 O 1.462775 0.000000 18 H 2.423361 2.927765 0.000000 19 H 3.547213 4.124302 4.914537 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 -2.934223 -0.864873 0.144359 2 6 0 -1.699606 -1.441927 -0.144339 3 6 0 -0.547823 -0.644379 -0.287298 4 6 0 -0.651464 0.746797 -0.129375 5 6 0 -1.902741 1.319823 0.160298 6 6 0 -3.038083 0.523291 0.294001 7 1 0 0.838659 -1.396385 -1.729672 8 1 0 -3.817223 -1.492133 0.254633 9 1 0 -1.623774 -2.522226 -0.256893 10 6 0 0.737865 -1.313862 -0.627296 11 6 0 0.519761 1.690253 -0.201756 12 1 0 -1.985762 2.398988 0.287670 13 1 0 -4.001284 0.977564 0.517890 14 1 0 0.716346 2.141964 0.795510 15 8 0 1.737776 1.102262 -0.658020 16 16 0 2.187955 -0.392272 -0.014990 17 8 0 2.116851 -0.361183 1.445725 18 1 0 0.773007 -2.347457 -0.233742 19 1 0 0.353607 2.496667 -0.948755 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1168790 0.7473263 0.6255744 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 343.5789741494 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Endo\Ex3_Endoprod_GS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.004947 -0.001888 -0.000169 Ang= 0.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779490757169E-01 A.U. after 15 cycles NFock= 14 Conv=0.68D-08 -V/T= 0.9977 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 0.000274034 0.000029837 0.000073683 2 6 -0.000024806 -0.000272054 0.000170653 3 6 0.000172349 -0.000434608 0.000419479 4 6 0.000386905 0.001100893 -0.001190069 5 6 0.000027899 0.000012739 -0.000217884 6 6 0.000224701 0.000019454 0.000049791 7 1 0.000098265 -0.000235547 -0.000150783 8 1 0.000037835 -0.000036114 -0.000031407 9 1 0.000013455 0.000004266 0.000056910 10 6 -0.000659534 -0.000205641 0.000149457 11 6 0.000099505 -0.000064155 0.000735593 12 1 0.000020739 0.000011976 0.000073028 13 1 0.000035381 -0.000004213 -0.000010759 14 1 -0.000020521 0.000056233 0.000336563 15 8 -0.000412288 0.000383877 -0.000801756 16 16 -0.000161976 -0.000160538 0.000951914 17 8 -0.000016526 0.000132183 -0.000354527 18 1 -0.000047812 -0.000090965 -0.000013596 19 1 -0.000047605 -0.000247626 -0.000246291 ------------------------------------------------------------------- Cartesian Forces: Max 0.001190069 RMS 0.000348683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001093553 RMS 0.000206078 Search for a local minimum. Step number 11 out of a maximum of 111 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 9 10 11 DE= -3.22D-05 DEPred=-2.73D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 2.53D-01 DXNew= 7.3737D-01 7.6039D-01 Trust test= 1.18D+00 RLast= 2.53D-01 DXMaxT set to 7.37D-01 ITU= 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00070 0.00278 0.01267 0.01616 0.01746 Eigenvalues --- 0.02016 0.02098 0.02119 0.02121 0.02138 Eigenvalues --- 0.02569 0.04118 0.05204 0.05965 0.06788 Eigenvalues --- 0.07141 0.10134 0.10864 0.12079 0.12281 Eigenvalues --- 0.14662 0.15990 0.16001 0.16003 0.16015 Eigenvalues --- 0.19488 0.21387 0.22000 0.22749 0.23113 Eigenvalues --- 0.24289 0.24685 0.31302 0.32535 0.32771 Eigenvalues --- 0.33194 0.33635 0.34833 0.34916 0.34974 Eigenvalues --- 0.35007 0.35095 0.38123 0.40839 0.41603 Eigenvalues --- 0.42749 0.44344 0.45836 0.46367 0.57348 Eigenvalues --- 0.92130 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-1.29369274D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.60259 1.06706 -0.92472 0.25507 Iteration 1 RMS(Cart)= 0.01395563 RMS(Int)= 0.00027572 Iteration 2 RMS(Cart)= 0.00013477 RMS(Int)= 0.00025051 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00025051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63250 0.00037 0.00090 -0.00131 -0.00033 2.63217 R2 2.64574 0.00021 0.00032 -0.00132 -0.00088 2.64486 R3 2.05738 0.00005 0.00024 -0.00026 -0.00001 2.05736 R4 2.66118 0.00031 0.00205 -0.00249 -0.00049 2.66069 R5 2.05752 0.00002 0.00037 -0.00051 -0.00015 2.05737 R6 2.65306 0.00109 0.00096 0.00014 0.00089 2.65396 R7 2.81360 0.00082 0.00001 -0.00118 -0.00107 2.81253 R8 2.65771 0.00022 0.00076 -0.00090 -0.00021 2.65750 R9 2.84535 0.00016 0.00157 -0.00015 0.00123 2.84658 R10 2.63299 0.00030 0.00078 -0.00088 -0.00005 2.63294 R11 2.05947 -0.00002 0.00023 -0.00022 0.00001 2.05948 R12 2.05646 0.00003 0.00017 -0.00023 -0.00006 2.05639 R13 2.09768 -0.00020 0.00114 -0.00026 0.00089 2.09857 R14 3.44688 0.00016 -0.00166 -0.00188 -0.00337 3.44351 R15 2.09106 0.00010 0.00028 0.00084 0.00111 2.09218 R16 2.10196 -0.00031 0.00021 -0.00100 -0.00079 2.10117 R17 2.69739 0.00018 0.00241 -0.00124 0.00107 2.69846 R18 2.10084 -0.00033 0.00030 -0.00092 -0.00062 2.10023 R19 3.19010 0.00017 0.00514 0.00100 0.00620 3.19630 R20 2.76424 0.00031 -0.00014 -0.00001 -0.00015 2.76409 A1 2.09279 0.00009 -0.00014 0.00024 0.00013 2.09292 A2 2.09570 -0.00003 0.00003 -0.00042 -0.00041 2.09529 A3 2.09469 -0.00006 0.00011 0.00018 0.00028 2.09497 A4 2.10750 -0.00002 0.00035 0.00011 0.00032 2.10782 A5 2.08766 0.00001 -0.00058 0.00015 -0.00036 2.08730 A6 2.08802 0.00001 0.00022 -0.00025 0.00004 2.08806 A7 2.08220 -0.00010 -0.00054 0.00022 -0.00026 2.08193 A8 2.06552 0.00007 -0.00113 -0.00150 -0.00209 2.06343 A9 2.13530 0.00003 0.00166 0.00127 0.00232 2.13762 A10 2.08585 -0.00007 -0.00020 -0.00041 -0.00044 2.08541 A11 2.16285 -0.00045 0.00191 -0.00026 0.00070 2.16355 A12 2.03383 0.00053 -0.00190 0.00097 -0.00023 2.03360 A13 2.10809 0.00002 0.00063 -0.00010 0.00036 2.10844 A14 2.08898 0.00000 -0.00034 0.00030 0.00006 2.08904 A15 2.08610 -0.00001 -0.00031 -0.00019 -0.00040 2.08570 A16 2.08992 0.00009 -0.00010 -0.00005 -0.00013 2.08979 A17 2.09618 -0.00006 0.00023 0.00018 0.00040 2.09658 A18 2.09708 -0.00003 -0.00014 -0.00012 -0.00027 2.09681 A19 1.91624 -0.00010 0.00068 -0.00214 -0.00132 1.91492 A20 1.96346 0.00007 0.00224 0.00532 0.00709 1.97056 A21 1.94573 0.00004 0.00026 -0.00286 -0.00246 1.94328 A22 1.87418 0.00000 -0.00279 0.00227 -0.00048 1.87370 A23 1.85551 -0.00006 0.00078 -0.00077 -0.00005 1.85545 A24 1.90425 0.00004 -0.00137 -0.00198 -0.00312 1.90113 A25 1.92713 -0.00006 0.00004 -0.00037 -0.00015 1.92697 A26 2.00536 0.00043 -0.00042 0.00576 0.00414 2.00950 A27 1.95041 -0.00002 -0.00137 -0.00140 -0.00240 1.94800 A28 1.87870 -0.00022 0.00010 -0.00339 -0.00289 1.87581 A29 1.91163 -0.00006 0.00140 -0.00041 0.00091 1.91254 A30 1.78396 -0.00008 0.00043 -0.00041 0.00037 1.78433 A31 2.06064 0.00014 -0.00180 0.00329 0.00062 2.06126 A32 1.67844 0.00014 0.00416 0.00761 0.01111 1.68956 A33 1.88317 0.00004 0.00061 0.00095 0.00157 1.88474 A34 1.92687 -0.00030 -0.00431 -0.00709 -0.01125 1.91562 D1 0.00110 -0.00005 0.00193 -0.00296 -0.00105 0.00005 D2 3.13854 0.00002 -0.00024 -0.00097 -0.00123 3.13732 D3 -3.13934 -0.00002 0.00062 -0.00157 -0.00096 -3.14029 D4 -0.00190 0.00004 -0.00155 0.00042 -0.00113 -0.00302 D5 -0.00614 0.00001 -0.00239 0.00148 -0.00091 -0.00705 D6 3.13980 0.00001 -0.00166 -0.00025 -0.00190 3.13790 D7 3.13430 -0.00002 -0.00108 0.00009 -0.00101 3.13329 D8 -0.00295 -0.00002 -0.00036 -0.00164 -0.00200 -0.00494 D9 0.00533 0.00004 0.00088 0.00189 0.00281 0.00814 D10 -3.11705 0.00005 0.00158 0.00293 0.00450 -3.11255 D11 -3.13211 -0.00003 0.00305 -0.00009 0.00298 -3.12913 D12 0.02870 -0.00002 0.00375 0.00094 0.00467 0.03337 D13 -0.00668 0.00001 -0.00319 0.00063 -0.00258 -0.00926 D14 3.09476 0.00011 -0.01137 0.00973 -0.00171 3.09304 D15 3.11490 0.00001 -0.00393 -0.00049 -0.00440 3.11050 D16 -0.06685 0.00010 -0.01210 0.00861 -0.00353 -0.07038 D17 1.53723 -0.00018 -0.00213 -0.02023 -0.02235 1.51488 D18 -2.65996 -0.00020 -0.00372 -0.01538 -0.01924 -2.67920 D19 -0.51430 -0.00007 -0.00368 -0.01619 -0.01995 -0.53425 D20 -1.58453 -0.00016 -0.00140 -0.01915 -0.02057 -1.60510 D21 0.50147 -0.00019 -0.00299 -0.01429 -0.01747 0.48400 D22 2.64712 -0.00006 -0.00296 -0.01510 -0.01817 2.62895 D23 0.00170 -0.00006 0.00276 -0.00210 0.00066 0.00236 D24 3.13707 0.00004 0.00054 0.00180 0.00232 3.13939 D25 -3.10265 -0.00012 0.01027 -0.01051 -0.00017 -3.10282 D26 0.03272 -0.00002 0.00805 -0.00662 0.00149 0.03421 D27 -1.96063 -0.00006 0.02060 -0.00622 0.01459 -1.94604 D28 0.16792 -0.00008 0.02044 -0.00680 0.01366 0.18158 D29 2.19019 0.00008 0.01973 -0.00447 0.01519 2.20538 D30 1.14190 0.00002 0.01266 0.00260 0.01543 1.15733 D31 -3.01273 0.00000 0.01250 0.00202 0.01450 -2.99823 D32 -0.99047 0.00016 0.01179 0.00436 0.01603 -0.97443 D33 0.00475 0.00005 0.00005 0.00104 0.00111 0.00586 D34 -3.14119 0.00004 -0.00068 0.00277 0.00210 -3.13909 D35 -3.13062 -0.00006 0.00226 -0.00284 -0.00056 -3.13118 D36 0.00662 -0.00006 0.00153 -0.00111 0.00043 0.00705 D37 -0.88389 0.00026 0.00859 0.01649 0.02515 -0.85874 D38 1.10208 -0.00001 0.00575 0.01211 0.01785 1.11993 D39 1.22640 0.00017 0.00898 0.01861 0.02755 1.25394 D40 -3.07081 -0.00009 0.00614 0.01423 0.02024 -3.05057 D41 -3.05264 0.00012 0.00769 0.01790 0.02566 -3.02698 D42 -1.06667 -0.00014 0.00485 0.01352 0.01836 -1.04831 D43 -0.78940 0.00016 -0.01081 0.01484 0.00435 -0.78505 D44 1.36516 0.00021 -0.01096 0.01572 0.00478 1.36994 D45 -2.90525 0.00001 -0.00918 0.01375 0.00483 -2.90041 D46 1.08000 -0.00026 -0.00170 -0.01983 -0.02197 1.05803 D47 -0.86979 -0.00028 -0.00315 -0.02238 -0.02555 -0.89534 Item Value Threshold Converged? Maximum Force 0.001094 0.000450 NO RMS Force 0.000206 0.000300 YES Maximum Displacement 0.067229 0.001800 NO RMS Displacement 0.013941 0.001200 NO Predicted change in Energy=-4.079989D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.872851 -1.032536 0.158710 2 6 0 1.613691 -1.398502 0.628506 3 6 0 0.530324 -0.501919 0.558846 4 6 0 0.726911 0.770968 -0.001054 5 6 0 2.002522 1.130924 -0.471049 6 6 0 3.070446 0.239713 -0.390128 7 1 0 -0.824604 -0.708985 2.197405 8 1 0 3.702103 -1.735535 0.217216 9 1 0 1.464921 -2.390907 1.050759 10 6 0 -0.780929 -0.937991 1.111639 11 6 0 -0.368703 1.788616 -0.182977 12 1 0 2.158397 2.117062 -0.908039 13 1 0 4.053552 0.530430 -0.755039 14 1 0 -0.586026 1.935373 -1.263501 15 8 0 -1.602345 1.473882 0.463667 16 16 0 -2.195916 -0.103680 0.322812 17 8 0 -2.224505 -0.497282 -1.085641 18 1 0 -0.912882 -2.033354 1.019362 19 1 0 -0.102580 2.763685 0.279205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392884 0.000000 3 C 2.434974 1.407977 0.000000 4 C 2.807706 2.426793 1.404413 0.000000 5 C 2.415498 2.785356 2.427803 1.406288 0.000000 6 C 1.399602 2.417334 2.811190 2.434290 1.393294 7 H 4.234635 2.980295 2.136254 3.070942 4.300995 8 H 1.088710 2.155045 3.420337 3.896405 3.402775 9 H 2.150160 1.088714 2.164192 3.412979 3.874043 10 C 3.777184 2.485899 1.488329 2.536180 3.812206 11 C 4.310837 3.840066 2.570039 1.506344 2.477549 12 H 3.401230 3.875160 3.414884 2.164195 1.089828 13 H 2.161447 3.404100 3.899381 3.419487 2.155914 14 H 4.774411 4.419634 3.241540 2.161808 2.824128 15 O 5.138338 4.315165 2.908802 2.476992 3.739837 16 S 5.155783 4.035234 2.765264 3.068031 4.447622 17 O 5.274272 4.299097 3.208339 3.390522 4.571273 18 H 4.009256 2.634269 2.154115 3.405054 4.553412 19 H 4.824832 4.515684 3.338104 2.176585 2.767715 6 7 8 9 10 6 C 0.000000 7 H 4.771454 0.000000 8 H 2.160894 5.046388 0.000000 9 H 3.402062 3.063590 2.475740 0.000000 10 C 4.298300 1.110514 4.640436 2.675540 0.000000 11 C 3.777533 3.480241 5.399190 4.727863 3.046366 12 H 2.150466 5.150594 4.300202 4.963828 4.695965 13 H 1.088197 5.835193 2.490661 4.300712 5.386367 14 H 4.124055 4.362043 5.835764 5.317789 3.733028 15 O 4.907863 2.894070 6.204698 4.968843 2.629016 16 S 5.325483 2.400206 6.120517 4.377561 1.822226 17 O 5.391049 3.575323 6.193172 4.664963 2.665740 18 H 4.797958 1.774692 4.693636 2.404741 1.107134 19 H 4.109323 4.032400 5.892575 5.442626 3.854285 11 12 13 14 15 11 C 0.000000 12 H 2.649495 0.000000 13 H 4.633208 2.476373 0.000000 14 H 1.111890 2.773305 4.874226 0.000000 15 O 1.427964 4.054435 5.862126 2.056450 0.000000 16 S 2.678678 5.040509 6.373359 3.043990 1.691411 17 O 3.079632 5.106483 6.370203 2.938377 2.583201 18 H 4.043414 5.511223 5.864039 4.590108 3.617300 19 H 1.111393 2.634329 4.830168 1.816524 1.986684 16 17 18 19 16 S 0.000000 17 O 1.462696 0.000000 18 H 2.419710 2.917346 0.000000 19 H 3.550456 4.123018 4.920976 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 -2.940019 -0.865165 0.142985 2 6 0 -1.703694 -1.443058 -0.135698 3 6 0 -0.551412 -0.646253 -0.276221 4 6 0 -0.655854 0.745819 -0.122592 5 6 0 -1.909074 1.319229 0.157207 6 6 0 -3.045221 0.523112 0.286183 7 1 0 0.825033 -1.424158 -1.712829 8 1 0 -3.823280 -1.492531 0.250470 9 1 0 -1.627132 -2.523855 -0.242068 10 6 0 0.733174 -1.319165 -0.611112 11 6 0 0.515731 1.690190 -0.190581 12 1 0 -1.993634 2.398910 0.279124 13 1 0 -4.010030 0.978501 0.500510 14 1 0 0.715425 2.132884 0.809641 15 8 0 1.735678 1.110822 -0.654415 16 16 0 2.191242 -0.393592 -0.029857 17 8 0 2.148924 -0.355518 1.431731 18 1 0 0.770535 -2.345183 -0.196823 19 1 0 0.344609 2.502213 -0.929857 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1236642 0.7443311 0.6220677 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 343.3842288709 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Endo\Ex3_Endoprod_GS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000577 -0.001149 -0.000356 Ang= 0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779632480512E-01 A.U. after 16 cycles NFock= 15 Conv=0.66D-08 -V/T= 0.9977 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 0.000495285 -0.000251838 0.000053937 2 6 -0.000032275 -0.000433166 0.000229889 3 6 0.000291316 0.000299834 -0.000004307 4 6 -0.000302472 0.000828599 -0.000875440 5 6 -0.000106035 0.000195682 -0.000178348 6 6 0.000339196 0.000247371 -0.000024565 7 1 0.000094999 -0.000288563 -0.000254715 8 1 0.000089089 -0.000045744 -0.000034357 9 1 0.000018624 -0.000047030 0.000142425 10 6 -0.000848167 -0.000085795 0.000502434 11 6 -0.000207851 -0.000572804 0.000795432 12 1 -0.000011200 0.000021926 0.000012834 13 1 0.000069086 -0.000024910 -0.000068108 14 1 0.000118120 0.000100366 0.000063291 15 8 0.000319554 -0.001231704 0.000001351 16 16 -0.000053132 0.001866433 0.000183058 17 8 0.000000452 -0.000434128 -0.000435007 18 1 -0.000071535 -0.000078750 0.000071930 19 1 -0.000203054 -0.000065777 -0.000181732 ------------------------------------------------------------------- Cartesian Forces: Max 0.001866433 RMS 0.000426239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001196474 RMS 0.000257477 Search for a local minimum. Step number 12 out of a maximum of 111 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 9 10 11 12 DE= -1.42D-05 DEPred=-4.08D-05 R= 3.47D-01 Trust test= 3.47D-01 RLast= 9.24D-02 DXMaxT set to 7.37D-01 ITU= 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00029 0.00633 0.01479 0.01615 0.01747 Eigenvalues --- 0.02018 0.02106 0.02119 0.02121 0.02136 Eigenvalues --- 0.02536 0.04393 0.05731 0.06353 0.06818 Eigenvalues --- 0.07160 0.10179 0.10923 0.12084 0.12305 Eigenvalues --- 0.14962 0.15989 0.16001 0.16003 0.16019 Eigenvalues --- 0.19563 0.21487 0.22001 0.22759 0.23037 Eigenvalues --- 0.24202 0.24677 0.32167 0.32590 0.32807 Eigenvalues --- 0.33194 0.33633 0.34862 0.34919 0.34998 Eigenvalues --- 0.35022 0.35889 0.38062 0.40421 0.41654 Eigenvalues --- 0.43852 0.45157 0.45844 0.46439 0.57517 Eigenvalues --- 0.92201 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.14550395D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.80591 0.49480 -0.31795 -0.33270 0.34994 Iteration 1 RMS(Cart)= 0.00937610 RMS(Int)= 0.00014913 Iteration 2 RMS(Cart)= 0.00006037 RMS(Int)= 0.00014114 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63217 0.00066 0.00036 0.00068 0.00100 2.63317 R2 2.64486 0.00052 0.00082 -0.00004 0.00073 2.64560 R3 2.05736 0.00010 0.00001 0.00014 0.00016 2.05752 R4 2.66069 0.00066 0.00013 0.00067 0.00083 2.66152 R5 2.05737 0.00010 -0.00002 0.00018 0.00017 2.05754 R6 2.65396 0.00044 0.00027 0.00046 0.00084 2.65479 R7 2.81253 0.00105 0.00260 0.00017 0.00267 2.81520 R8 2.65750 0.00025 0.00028 -0.00014 0.00016 2.65766 R9 2.84658 -0.00051 -0.00142 0.00014 -0.00112 2.84546 R10 2.63294 0.00046 0.00001 0.00071 0.00070 2.63364 R11 2.05948 0.00001 0.00004 -0.00006 -0.00003 2.05945 R12 2.05639 0.00008 0.00004 0.00009 0.00013 2.05652 R13 2.09857 -0.00031 -0.00012 -0.00066 -0.00078 2.09779 R14 3.44351 0.00024 0.00072 -0.00009 0.00048 3.44399 R15 2.09218 0.00008 0.00033 0.00003 0.00036 2.09254 R16 2.10117 -0.00007 -0.00072 0.00089 0.00018 2.10134 R17 2.69846 -0.00046 -0.00180 -0.00002 -0.00172 2.69674 R18 2.10023 -0.00018 -0.00006 -0.00034 -0.00040 2.09982 R19 3.19630 -0.00120 -0.00173 -0.00078 -0.00253 3.19377 R20 2.76409 0.00054 0.00013 0.00055 0.00069 2.76478 A1 2.09292 -0.00006 0.00019 -0.00026 -0.00009 2.09283 A2 2.09529 0.00007 -0.00012 0.00036 0.00025 2.09554 A3 2.09497 -0.00001 -0.00008 -0.00009 -0.00016 2.09481 A4 2.10782 -0.00007 -0.00015 0.00011 0.00001 2.10783 A5 2.08730 0.00003 0.00018 -0.00016 -0.00001 2.08729 A6 2.08806 0.00004 -0.00003 0.00006 0.00000 2.08806 A7 2.08193 -0.00003 -0.00029 0.00004 -0.00027 2.08167 A8 2.06343 0.00025 0.00111 -0.00129 -0.00042 2.06301 A9 2.13762 -0.00023 -0.00082 0.00123 0.00067 2.13829 A10 2.08541 0.00008 0.00072 -0.00027 0.00036 2.08577 A11 2.16355 -0.00038 -0.00178 -0.00067 -0.00184 2.16171 A12 2.03360 0.00030 0.00101 0.00097 0.00165 2.03526 A13 2.10844 0.00004 -0.00050 0.00036 -0.00006 2.10839 A14 2.08904 -0.00004 0.00037 -0.00044 -0.00011 2.08892 A15 2.08570 0.00000 0.00013 0.00008 0.00017 2.08587 A16 2.08979 0.00003 0.00002 0.00005 0.00006 2.08985 A17 2.09658 -0.00005 0.00005 -0.00032 -0.00026 2.09631 A18 2.09681 0.00002 -0.00007 0.00027 0.00020 2.09702 A19 1.91492 -0.00010 -0.00037 -0.00094 -0.00136 1.91356 A20 1.97056 -0.00003 -0.00008 0.00271 0.00272 1.97327 A21 1.94328 0.00013 0.00061 -0.00144 -0.00084 1.94243 A22 1.87370 0.00009 0.00063 0.00051 0.00118 1.87487 A23 1.85545 -0.00011 -0.00077 -0.00062 -0.00138 1.85407 A24 1.90113 0.00001 -0.00004 -0.00035 -0.00049 1.90064 A25 1.92697 -0.00006 -0.00119 0.00078 -0.00049 1.92648 A26 2.00950 0.00041 -0.00123 -0.00080 -0.00130 2.00820 A27 1.94800 0.00002 0.00174 0.00005 0.00155 1.94955 A28 1.87581 -0.00015 0.00080 0.00198 0.00252 1.87833 A29 1.91254 -0.00010 -0.00066 -0.00123 -0.00184 1.91070 A30 1.78433 -0.00014 0.00061 -0.00090 -0.00047 1.78386 A31 2.06126 0.00041 -0.00176 -0.00119 -0.00246 2.05881 A32 1.68956 -0.00018 -0.00333 0.00142 -0.00161 1.68795 A33 1.88474 -0.00016 -0.00038 -0.00036 -0.00077 1.88397 A34 1.91562 0.00026 0.00076 -0.00014 0.00054 1.91616 D1 0.00005 0.00000 -0.00060 0.00030 -0.00030 -0.00025 D2 3.13732 0.00006 -0.00006 0.00057 0.00052 3.13784 D3 -3.14029 0.00000 -0.00018 0.00073 0.00055 -3.13974 D4 -0.00302 0.00007 0.00036 0.00101 0.00136 -0.00166 D5 -0.00705 0.00001 0.00023 0.00140 0.00163 -0.00542 D6 3.13790 0.00002 -0.00004 0.00160 0.00156 3.13946 D7 3.13329 0.00001 -0.00019 0.00097 0.00078 3.13407 D8 -0.00494 0.00002 -0.00046 0.00117 0.00071 -0.00423 D9 0.00814 -0.00001 0.00032 -0.00242 -0.00212 0.00602 D10 -3.11255 0.00006 -0.00005 -0.00127 -0.00129 -3.11384 D11 -3.12913 -0.00008 -0.00022 -0.00270 -0.00294 -3.13207 D12 0.03337 0.00000 -0.00059 -0.00154 -0.00211 0.03126 D13 -0.00926 0.00002 0.00034 0.00284 0.00318 -0.00608 D14 3.09304 0.00015 0.00505 0.00388 0.00901 3.10205 D15 3.11050 -0.00005 0.00071 0.00160 0.00230 3.11280 D16 -0.07038 0.00008 0.00542 0.00264 0.00813 -0.06225 D17 1.51488 -0.00016 -0.00404 -0.01512 -0.01915 1.49574 D18 -2.67920 -0.00014 -0.00355 -0.01335 -0.01682 -2.69602 D19 -0.53425 -0.00005 -0.00322 -0.01290 -0.01609 -0.55034 D20 -1.60510 -0.00009 -0.00441 -0.01391 -0.01828 -1.62338 D21 0.48400 -0.00006 -0.00392 -0.01214 -0.01595 0.46805 D22 2.62895 0.00003 -0.00360 -0.01169 -0.01522 2.61373 D23 0.00236 -0.00001 -0.00071 -0.00118 -0.00189 0.00047 D24 3.13939 0.00002 0.00166 -0.00250 -0.00084 3.13855 D25 -3.10282 -0.00012 -0.00510 -0.00212 -0.00723 -3.11005 D26 0.03421 -0.00008 -0.00273 -0.00344 -0.00618 0.02804 D27 -1.94604 -0.00026 0.00085 0.00660 0.00729 -1.93876 D28 0.18158 -0.00020 0.00007 0.00925 0.00929 0.19086 D29 2.20538 -0.00009 0.00132 0.00758 0.00892 2.21430 D30 1.15733 -0.00013 0.00545 0.00759 0.01293 1.17027 D31 -2.99823 -0.00007 0.00467 0.01024 0.01494 -2.98330 D32 -0.97443 0.00004 0.00592 0.00858 0.01457 -0.95987 D33 0.00586 0.00000 0.00043 -0.00095 -0.00053 0.00533 D34 -3.13909 -0.00001 0.00069 -0.00116 -0.00046 -3.13955 D35 -3.13118 -0.00004 -0.00194 0.00037 -0.00158 -3.13276 D36 0.00705 -0.00005 -0.00168 0.00017 -0.00151 0.00554 D37 -0.85874 0.00007 -0.00147 0.00971 0.00822 -0.85052 D38 1.11993 0.00023 -0.00208 0.01004 0.00796 1.12789 D39 1.25394 -0.00002 -0.00158 0.01056 0.00901 1.26296 D40 -3.05057 0.00015 -0.00219 0.01089 0.00875 -3.04182 D41 -3.02698 -0.00009 -0.00218 0.00993 0.00777 -3.01922 D42 -1.04831 0.00008 -0.00278 0.01026 0.00750 -1.04081 D43 -0.78505 -0.00019 -0.00742 -0.00994 -0.01764 -0.80269 D44 1.36994 -0.00010 -0.00923 -0.00795 -0.01723 1.35271 D45 -2.90041 -0.00034 -0.00937 -0.00895 -0.01852 -2.91894 D46 1.05803 0.00011 0.00738 0.00066 0.00817 1.06620 D47 -0.89534 0.00028 0.00911 0.00047 0.00957 -0.88577 Item Value Threshold Converged? Maximum Force 0.001196 0.000450 NO RMS Force 0.000257 0.000300 YES Maximum Displacement 0.035707 0.001800 NO RMS Displacement 0.009373 0.001200 NO Predicted change in Energy=-1.279737D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.876355 -1.030105 0.164914 2 6 0 1.616076 -1.397179 0.632415 3 6 0 0.530583 -0.503049 0.555819 4 6 0 0.727084 0.769318 -0.006401 5 6 0 2.003074 1.129922 -0.475127 6 6 0 3.072673 0.240652 -0.388804 7 1 0 -0.822094 -0.727053 2.193914 8 1 0 3.707095 -1.731058 0.228208 9 1 0 1.468388 -2.388046 1.058865 10 6 0 -0.782814 -0.941500 1.105431 11 6 0 -0.369068 1.786213 -0.184334 12 1 0 2.158163 2.115152 -0.914402 13 1 0 4.056056 0.531450 -0.753102 14 1 0 -0.595876 1.926207 -1.263902 15 8 0 -1.594561 1.476156 0.477874 16 16 0 -2.199052 -0.095273 0.331092 17 8 0 -2.238297 -0.481104 -1.079629 18 1 0 -0.917611 -2.035566 1.000467 19 1 0 -0.098946 2.764826 0.267404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393415 0.000000 3 C 2.435825 1.408414 0.000000 4 C 2.808316 2.427365 1.404856 0.000000 5 C 2.416194 2.786155 2.428514 1.406375 0.000000 6 C 1.399989 2.418068 2.812050 2.434648 1.393663 7 H 4.229328 2.971872 2.136181 3.079036 4.307402 8 H 1.088792 2.155741 3.421340 3.897100 3.403465 9 H 2.150703 1.088801 2.164658 3.413688 3.874935 10 C 3.779147 2.487180 1.489740 2.538279 3.814464 11 C 4.311194 3.839513 2.568641 1.505750 2.478373 12 H 3.401965 3.875948 3.415486 2.164191 1.089813 13 H 2.161690 3.404816 3.900311 3.419971 2.156426 14 H 4.778879 4.419688 3.237527 2.161000 2.830331 15 O 5.135015 4.311395 2.905093 2.474707 3.737789 16 S 5.163457 4.042395 2.769060 3.069803 4.450726 17 O 5.292443 4.315840 3.215877 3.392470 4.577123 18 H 4.012889 2.638668 2.154897 3.403847 4.552812 19 H 4.823321 4.516284 3.340434 2.177005 2.764553 6 7 8 9 10 6 C 0.000000 7 H 4.772431 0.000000 8 H 2.161211 5.038411 0.000000 9 H 3.402870 3.048531 2.476577 0.000000 10 C 4.300582 1.110101 4.642436 2.676299 0.000000 11 C 3.778379 3.489671 5.399675 4.727179 3.045505 12 H 2.150891 5.159621 4.300939 4.964711 4.698106 13 H 1.088264 5.836530 2.490719 4.301477 5.388729 14 H 4.130998 4.364339 5.841022 5.316879 3.724571 15 O 4.905168 2.897521 6.201299 4.965004 2.626371 16 S 5.331246 2.401097 6.129352 4.385952 1.822479 17 O 5.404126 3.575221 6.214540 4.684986 2.665499 18 H 4.799334 1.773597 4.698619 2.412601 1.107324 19 H 4.106243 4.053098 5.890709 5.443807 3.860935 11 12 13 14 15 11 C 0.000000 12 H 2.651056 0.000000 13 H 4.634614 2.477120 0.000000 14 H 1.111983 2.782549 4.883311 0.000000 15 O 1.427056 4.053355 5.859799 2.057596 0.000000 16 S 2.674789 5.042079 6.379235 3.033243 1.690073 17 O 3.071855 5.108494 6.383632 2.920043 2.582844 18 H 4.038644 5.509589 5.865316 4.574552 3.614354 19 H 1.111179 2.629313 4.826328 1.815246 1.985404 16 17 18 19 16 S 0.000000 17 O 1.463059 0.000000 18 H 2.419688 2.913308 0.000000 19 H 3.548897 4.114290 4.924566 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 -2.944998 -0.862898 0.139266 2 6 0 -1.708015 -1.443263 -0.133963 3 6 0 -0.553127 -0.648411 -0.268399 4 6 0 -0.656401 0.744410 -0.116717 5 6 0 -1.909615 1.320126 0.158777 6 6 0 -3.047993 0.525846 0.283318 7 1 0 0.820190 -1.447801 -1.696070 8 1 0 -3.830132 -1.488462 0.242599 9 1 0 -1.633220 -2.524156 -0.241497 10 6 0 0.732967 -1.325031 -0.596231 11 6 0 0.516728 1.685511 -0.190059 12 1 0 -1.992613 2.400010 0.279831 13 1 0 -4.012814 0.982717 0.494761 14 1 0 0.724834 2.123634 0.810564 15 8 0 1.729249 1.103990 -0.667670 16 16 0 2.194044 -0.392148 -0.033726 17 8 0 2.161643 -0.342304 1.428124 18 1 0 0.771565 -2.345018 -0.166926 19 1 0 0.343083 2.502224 -0.923234 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1294649 0.7426634 0.6209703 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 343.3439199189 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Endo\Ex3_Endoprod_GS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001895 -0.000527 0.000005 Ang= 0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779873256379E-01 A.U. after 14 cycles NFock= 13 Conv=0.64D-08 -V/T= 0.9977 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 0.000025749 0.000013850 -0.000025414 2 6 -0.000027612 -0.000026271 0.000044518 3 6 0.000071268 0.000121414 0.000061264 4 6 0.000051546 0.000267188 -0.000244229 5 6 -0.000038444 -0.000117645 -0.000048270 6 6 -0.000009024 0.000023430 0.000064607 7 1 0.000003070 -0.000141570 -0.000131215 8 1 0.000004350 0.000007447 0.000004195 9 1 0.000022119 0.000028668 0.000062948 10 6 -0.000065630 -0.000191017 0.000133794 11 6 0.000142800 -0.000103448 0.000150807 12 1 -0.000001321 -0.000008016 0.000009349 13 1 -0.000001967 -0.000013618 -0.000028963 14 1 0.000002285 0.000085179 0.000021533 15 8 -0.000153798 -0.000724020 0.000042002 16 16 0.000030542 0.001067732 0.000255317 17 8 -0.000009883 -0.000310561 -0.000272471 18 1 0.000005966 -0.000001846 -0.000032999 19 1 -0.000052015 0.000023103 -0.000066773 ------------------------------------------------------------------- Cartesian Forces: Max 0.001067732 RMS 0.000200181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000585970 RMS 0.000092433 Search for a local minimum. Step number 13 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 DE= -2.41D-05 DEPred=-1.28D-05 R= 1.88D+00 TightC=F SS= 1.41D+00 RLast= 6.65D-02 DXNew= 1.2401D+00 1.9949D-01 Trust test= 1.88D+00 RLast= 6.65D-02 DXMaxT set to 7.37D-01 ITU= 1 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00044 0.00397 0.01283 0.01615 0.01773 Eigenvalues --- 0.01996 0.02094 0.02119 0.02121 0.02134 Eigenvalues --- 0.02515 0.04362 0.05780 0.06268 0.06689 Eigenvalues --- 0.07079 0.10164 0.10974 0.12031 0.12275 Eigenvalues --- 0.14605 0.15998 0.16002 0.16003 0.16025 Eigenvalues --- 0.19513 0.21451 0.22002 0.22539 0.22782 Eigenvalues --- 0.23973 0.24655 0.32102 0.32256 0.32630 Eigenvalues --- 0.33029 0.33204 0.34189 0.34865 0.34935 Eigenvalues --- 0.34999 0.35045 0.37360 0.40593 0.41637 Eigenvalues --- 0.43792 0.45466 0.45841 0.46419 0.59718 Eigenvalues --- 0.91438 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.67131046D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.72616 -0.52365 -0.11634 -0.16499 0.07882 Iteration 1 RMS(Cart)= 0.01439124 RMS(Int)= 0.00011652 Iteration 2 RMS(Cart)= 0.00014165 RMS(Int)= 0.00002347 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002347 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63317 0.00002 0.00057 -0.00031 0.00025 2.63342 R2 2.64560 -0.00002 0.00037 -0.00047 -0.00010 2.64550 R3 2.05752 0.00000 0.00008 -0.00008 0.00000 2.05752 R4 2.66152 0.00001 0.00026 -0.00029 -0.00003 2.66149 R5 2.05754 0.00000 0.00004 -0.00007 -0.00003 2.05751 R6 2.65479 0.00010 0.00070 -0.00021 0.00049 2.65529 R7 2.81520 0.00016 0.00193 -0.00010 0.00179 2.81699 R8 2.65766 -0.00006 0.00001 -0.00045 -0.00044 2.65723 R9 2.84546 -0.00012 -0.00084 -0.00042 -0.00122 2.84424 R10 2.63364 -0.00001 0.00040 -0.00035 0.00005 2.63369 R11 2.05945 -0.00001 -0.00004 -0.00002 -0.00006 2.05938 R12 2.05652 0.00000 0.00006 -0.00004 0.00001 2.05654 R13 2.09779 -0.00016 -0.00050 -0.00016 -0.00065 2.09713 R14 3.44399 0.00013 -0.00018 -0.00002 -0.00025 3.44374 R15 2.09254 0.00000 0.00052 0.00015 0.00067 2.09321 R16 2.10134 -0.00001 -0.00013 0.00013 0.00000 2.10134 R17 2.69674 0.00009 -0.00147 0.00035 -0.00108 2.69566 R18 2.09982 -0.00002 -0.00048 0.00023 -0.00025 2.09958 R19 3.19377 -0.00059 -0.00111 -0.00102 -0.00211 3.19166 R20 2.76478 0.00034 0.00051 0.00039 0.00089 2.76567 A1 2.09283 0.00000 0.00000 -0.00004 -0.00005 2.09279 A2 2.09554 0.00001 0.00007 -0.00004 0.00004 2.09558 A3 2.09481 -0.00001 -0.00007 0.00008 0.00001 2.09482 A4 2.10783 -0.00002 0.00003 0.00019 0.00021 2.10805 A5 2.08729 0.00000 -0.00001 -0.00022 -0.00022 2.08707 A6 2.08806 0.00001 -0.00002 0.00003 0.00001 2.08807 A7 2.08167 0.00000 -0.00022 -0.00020 -0.00041 2.08126 A8 2.06301 -0.00004 -0.00058 -0.00139 -0.00194 2.06107 A9 2.13829 0.00004 0.00079 0.00162 0.00236 2.14065 A10 2.08577 -0.00002 0.00026 -0.00003 0.00021 2.08598 A11 2.16171 -0.00013 -0.00157 -0.00006 -0.00159 2.16012 A12 2.03526 0.00015 0.00145 0.00007 0.00150 2.03676 A13 2.10839 0.00002 -0.00008 0.00019 0.00011 2.10850 A14 2.08892 -0.00001 0.00000 -0.00005 -0.00005 2.08888 A15 2.08587 -0.00001 0.00008 -0.00014 -0.00006 2.08581 A16 2.08985 0.00002 0.00002 -0.00009 -0.00007 2.08978 A17 2.09631 -0.00001 -0.00012 0.00014 0.00002 2.09633 A18 2.09702 0.00000 0.00010 -0.00004 0.00005 2.09707 A19 1.91356 -0.00002 -0.00145 0.00051 -0.00093 1.91262 A20 1.97327 -0.00005 0.00340 0.00157 0.00487 1.97814 A21 1.94243 0.00005 -0.00117 -0.00108 -0.00221 1.94022 A22 1.87487 0.00002 0.00111 -0.00027 0.00087 1.87574 A23 1.85407 -0.00003 -0.00117 -0.00008 -0.00127 1.85280 A24 1.90064 0.00004 -0.00091 -0.00073 -0.00161 1.89903 A25 1.92648 0.00005 -0.00053 0.00078 0.00024 1.92672 A26 2.00820 0.00004 -0.00019 -0.00132 -0.00142 2.00678 A27 1.94955 0.00003 0.00095 0.00027 0.00119 1.95074 A28 1.87833 -0.00007 0.00135 0.00038 0.00169 1.88001 A29 1.91070 -0.00007 -0.00134 -0.00046 -0.00180 1.90890 A30 1.78386 0.00002 -0.00027 0.00031 0.00003 1.78389 A31 2.05881 0.00017 -0.00184 0.00030 -0.00150 2.05731 A32 1.68795 -0.00002 0.00053 0.00143 0.00190 1.68985 A33 1.88397 -0.00016 -0.00030 -0.00118 -0.00148 1.88249 A34 1.91616 0.00015 -0.00166 0.00093 -0.00073 1.91543 D1 -0.00025 0.00000 -0.00071 0.00000 -0.00071 -0.00096 D2 3.13784 0.00003 0.00014 0.00022 0.00037 3.13820 D3 -3.13974 0.00000 0.00011 -0.00040 -0.00029 -3.14003 D4 -0.00166 0.00002 0.00096 -0.00018 0.00079 -0.00087 D5 -0.00542 0.00001 0.00125 0.00066 0.00191 -0.00352 D6 3.13946 0.00001 0.00086 0.00073 0.00159 3.14105 D7 3.13407 0.00001 0.00043 0.00105 0.00148 3.13556 D8 -0.00423 0.00002 0.00004 0.00113 0.00117 -0.00306 D9 0.00602 -0.00002 -0.00097 -0.00148 -0.00244 0.00358 D10 -3.11384 0.00000 -0.00004 -0.00296 -0.00299 -3.11683 D11 -3.13207 -0.00005 -0.00182 -0.00169 -0.00352 -3.13559 D12 0.03126 -0.00003 -0.00090 -0.00318 -0.00407 0.02719 D13 -0.00608 0.00003 0.00208 0.00229 0.00436 -0.00172 D14 3.10205 0.00005 0.00774 0.00158 0.00932 3.11137 D15 3.11280 0.00000 0.00110 0.00379 0.00488 3.11768 D16 -0.06225 0.00003 0.00676 0.00309 0.00984 -0.05241 D17 1.49574 -0.00006 -0.01953 -0.00962 -0.02914 1.46660 D18 -2.69602 -0.00009 -0.01690 -0.00857 -0.02548 -2.72150 D19 -0.55034 -0.00003 -0.01647 -0.00919 -0.02568 -0.57602 D20 -1.62338 -0.00004 -0.01856 -0.01112 -0.02967 -1.65304 D21 0.46805 -0.00006 -0.01593 -0.01008 -0.02601 0.44204 D22 2.61373 -0.00001 -0.01550 -0.01069 -0.02621 2.58753 D23 0.00047 -0.00002 -0.00156 -0.00166 -0.00322 -0.00275 D24 3.13855 0.00000 0.00004 -0.00117 -0.00113 3.13742 D25 -3.11005 -0.00003 -0.00676 -0.00101 -0.00778 -3.11782 D26 0.02804 -0.00002 -0.00516 -0.00051 -0.00568 0.02235 D27 -1.93876 -0.00007 0.00729 0.00496 0.01223 -1.92653 D28 0.19086 -0.00010 0.00852 0.00510 0.01361 0.20448 D29 2.21430 -0.00003 0.00873 0.00482 0.01354 2.22784 D30 1.17027 -0.00005 0.01279 0.00427 0.01704 1.18731 D31 -2.98330 -0.00008 0.01402 0.00442 0.01842 -2.96488 D32 -0.95987 -0.00001 0.01422 0.00413 0.01835 -0.94151 D33 0.00533 0.00000 -0.00011 0.00018 0.00006 0.00539 D34 -3.13955 -0.00001 0.00027 0.00011 0.00038 -3.13918 D35 -3.13276 -0.00001 -0.00171 -0.00031 -0.00203 -3.13478 D36 0.00554 -0.00002 -0.00133 -0.00039 -0.00171 0.00383 D37 -0.85052 0.00006 0.01080 0.00858 0.01940 -0.83111 D38 1.12789 0.00017 0.00913 0.00985 0.01898 1.14687 D39 1.26296 0.00001 0.01185 0.01002 0.02188 1.28484 D40 -3.04182 0.00012 0.01018 0.01129 0.02146 -3.02036 D41 -3.01922 0.00000 0.01061 0.00941 0.02004 -2.99917 D42 -1.04081 0.00011 0.00893 0.01069 0.01962 -1.02119 D43 -0.80269 -0.00004 -0.01237 -0.00568 -0.01809 -0.82078 D44 1.35271 -0.00001 -0.01215 -0.00529 -0.01746 1.33524 D45 -2.91894 -0.00011 -0.01325 -0.00552 -0.01881 -2.93774 D46 1.06620 0.00002 0.00232 -0.00060 0.00170 1.06790 D47 -0.88577 0.00017 0.00287 -0.00018 0.00269 -0.88309 Item Value Threshold Converged? Maximum Force 0.000586 0.000450 NO RMS Force 0.000092 0.000300 YES Maximum Displacement 0.061595 0.001800 NO RMS Displacement 0.014387 0.001200 NO Predicted change in Energy=-9.824145D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.880308 -1.026247 0.173837 2 6 0 1.618842 -1.394262 0.637783 3 6 0 0.531293 -0.503461 0.552367 4 6 0 0.728002 0.767938 -0.012614 5 6 0 2.004322 1.128550 -0.479737 6 6 0 3.075553 0.241964 -0.385936 7 1 0 -0.817340 -0.757989 2.189186 8 1 0 3.712600 -1.724669 0.244290 9 1 0 1.472269 -2.383095 1.069273 10 6 0 -0.783833 -0.947146 1.096184 11 6 0 -0.368413 1.783966 -0.188426 12 1 0 2.159036 2.112477 -0.921969 13 1 0 4.059399 0.532987 -0.748826 14 1 0 -0.607536 1.913336 -1.266661 15 8 0 -1.584749 1.481652 0.492737 16 16 0 -2.203138 -0.083311 0.347642 17 8 0 -2.264755 -0.461639 -1.064802 18 1 0 -0.922002 -2.038655 0.967872 19 1 0 -0.092633 2.767566 0.248498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393548 0.000000 3 C 2.436075 1.408398 0.000000 4 C 2.808254 2.427287 1.405117 0.000000 5 C 2.416125 2.786041 2.428685 1.406143 0.000000 6 C 1.399938 2.418107 2.812353 2.434546 1.393689 7 H 4.219739 2.957479 2.136065 3.092646 4.317865 8 H 1.088792 2.155882 3.421546 3.897040 3.403423 9 H 2.150678 1.088788 2.164637 3.413712 3.874812 10 C 3.779274 2.486542 1.490688 2.540982 3.816523 11 C 4.310768 3.838351 2.567210 1.505107 2.478770 12 H 3.401854 3.875803 3.415603 2.163925 1.089779 13 H 2.161659 3.404891 3.900622 3.419856 2.156488 14 H 4.783434 4.418582 3.232136 2.160609 2.838475 15 O 5.131081 4.307542 2.902045 2.472566 3.735213 16 S 5.173080 4.050964 2.774086 3.073433 4.455994 17 O 5.322094 4.341764 3.230305 3.402286 4.593040 18 H 4.014103 2.641987 2.154422 3.400123 4.548641 19 H 4.820474 4.516802 3.343836 2.177185 2.759334 6 7 8 9 10 6 C 0.000000 7 H 4.773445 0.000000 8 H 2.161171 5.023689 0.000000 9 H 3.402806 3.022828 2.476531 0.000000 10 C 4.301804 1.109755 4.642001 2.674448 0.000000 11 C 3.778582 3.509432 5.399299 4.725920 3.046600 12 H 2.150850 5.174715 4.300862 4.964561 4.700501 13 H 1.088272 5.837903 2.490695 4.301425 5.389967 14 H 4.139360 4.372971 5.846506 5.314273 3.714361 15 O 4.901766 2.912533 6.197107 4.961253 2.627675 16 S 5.339337 2.401440 6.140090 4.395268 1.822349 17 O 5.429071 3.573692 6.248019 4.712921 2.664340 18 H 4.797340 1.772758 4.701244 2.421044 1.107677 19 H 4.101046 4.089133 5.887275 5.445356 3.872392 11 12 13 14 15 11 C 0.000000 12 H 2.652169 0.000000 13 H 4.635138 2.477125 0.000000 14 H 1.111983 2.795065 4.894261 0.000000 15 O 1.426482 4.051574 5.856436 2.058343 0.000000 16 S 2.672136 5.045984 6.387599 3.022998 1.688955 17 O 3.067065 5.120195 6.409683 2.903038 2.581611 18 H 4.031864 5.504198 5.862998 4.550853 3.613524 19 H 1.111047 2.620906 4.819478 1.813985 1.984852 16 17 18 19 16 S 0.000000 17 O 1.463532 0.000000 18 H 2.418547 2.902022 0.000000 19 H 3.548459 4.107388 4.930022 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 -2.951002 -0.860958 0.134249 2 6 0 -1.713094 -1.443298 -0.131160 3 6 0 -0.555890 -0.650549 -0.257707 4 6 0 -0.658656 0.742884 -0.108922 5 6 0 -1.912085 1.320234 0.160934 6 6 0 -3.052436 0.527766 0.279098 7 1 0 0.812102 -1.485137 -1.670093 8 1 0 -3.837890 -1.485051 0.231228 9 1 0 -1.639784 -2.524182 -0.239665 10 6 0 0.731236 -1.332849 -0.573814 11 6 0 0.515556 1.681286 -0.186199 12 1 0 -1.994230 2.400292 0.280707 13 1 0 -4.017594 0.986064 0.485901 14 1 0 0.734000 2.111907 0.815477 15 8 0 1.720375 1.099203 -0.680609 16 16 0 2.197563 -0.390086 -0.042739 17 8 0 2.186040 -0.328265 1.419441 18 1 0 0.771352 -2.341888 -0.118646 19 1 0 0.337941 2.504769 -0.910599 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1378437 0.7402355 0.6189365 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 343.2679759918 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Endo\Ex3_Endoprod_GS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002029 -0.000961 -0.000187 Ang= 0.26 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) = -0.779994037279E-01 A.U. after 14 cycles NFock= 13 Conv=0.10D-07 -V/T= 0.9977 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 -0.000061311 0.000005138 -0.000056930 2 6 0.000043166 -0.000002073 0.000035915 3 6 -0.000323194 0.000100949 0.000020213 4 6 0.000040177 -0.000211640 0.000296327 5 6 0.000052671 -0.000013786 0.000042557 6 6 -0.000002224 -0.000060033 0.000000259 7 1 -0.000061542 -0.000007447 -0.000016654 8 1 -0.000004665 0.000007670 0.000017403 9 1 0.000013486 0.000001029 0.000017569 10 6 0.000417572 -0.000233846 -0.000023689 11 6 0.000214025 0.000272191 -0.000402075 12 1 -0.000004830 0.000007435 -0.000033091 13 1 -0.000006930 -0.000006617 -0.000021136 14 1 -0.000051497 0.000065001 -0.000067915 15 8 -0.000376693 -0.000395741 0.000227496 16 16 0.000057873 0.000595039 0.000064584 17 8 -0.000002321 -0.000220821 -0.000056005 18 1 0.000040948 0.000031577 -0.000090397 19 1 0.000015290 0.000065975 0.000045567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000595039 RMS 0.000166411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000381382 RMS 0.000082321 Search for a local minimum. Step number 14 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 DE= -1.21D-05 DEPred=-9.82D-06 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 9.91D-02 DXNew= 1.2401D+00 2.9724D-01 Trust test= 1.23D+00 RLast= 9.91D-02 DXMaxT set to 7.37D-01 ITU= 1 1 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00040 0.00329 0.01348 0.01613 0.01773 Eigenvalues --- 0.01988 0.02088 0.02118 0.02121 0.02138 Eigenvalues --- 0.02580 0.04399 0.05771 0.06177 0.06764 Eigenvalues --- 0.07131 0.10237 0.11003 0.12006 0.12276 Eigenvalues --- 0.14426 0.15998 0.16001 0.16004 0.16027 Eigenvalues --- 0.19534 0.21761 0.22002 0.22579 0.22849 Eigenvalues --- 0.24270 0.24646 0.32068 0.32335 0.32727 Eigenvalues --- 0.32965 0.33205 0.34337 0.34874 0.34934 Eigenvalues --- 0.34999 0.35044 0.37842 0.41562 0.41636 Eigenvalues --- 0.44538 0.45842 0.46380 0.46763 0.63433 Eigenvalues --- 0.91242 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.31242430D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.54897 -0.72805 0.18000 0.03540 -0.03632 Iteration 1 RMS(Cart)= 0.01107668 RMS(Int)= 0.00007931 Iteration 2 RMS(Cart)= 0.00008905 RMS(Int)= 0.00003489 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003489 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63342 -0.00007 -0.00007 0.00029 0.00022 2.63365 R2 2.64550 -0.00006 -0.00019 0.00024 0.00007 2.64557 R3 2.05752 -0.00001 -0.00003 0.00008 0.00004 2.05756 R4 2.66149 0.00002 -0.00019 0.00061 0.00041 2.66189 R5 2.05751 0.00000 -0.00005 0.00012 0.00007 2.05758 R6 2.65529 -0.00005 0.00009 0.00006 0.00012 2.65540 R7 2.81699 -0.00034 0.00054 -0.00026 0.00027 2.81727 R8 2.65723 0.00005 -0.00028 0.00040 0.00012 2.65734 R9 2.84424 0.00023 -0.00045 0.00047 0.00001 2.84425 R10 2.63369 0.00000 -0.00012 0.00037 0.00025 2.63394 R11 2.05938 0.00002 -0.00003 0.00013 0.00009 2.05948 R12 2.05654 0.00000 -0.00002 0.00007 0.00005 2.05659 R13 2.09713 -0.00002 -0.00018 0.00004 -0.00014 2.09699 R14 3.44374 0.00012 -0.00033 0.00034 0.00001 3.44375 R15 2.09321 -0.00003 0.00034 0.00013 0.00047 2.09368 R16 2.10134 0.00008 -0.00004 0.00014 0.00010 2.10144 R17 2.69566 0.00038 -0.00036 0.00046 0.00011 2.69577 R18 2.09958 0.00008 -0.00008 0.00006 -0.00002 2.09955 R19 3.19166 -0.00022 -0.00044 -0.00039 -0.00081 3.19085 R20 2.76567 0.00011 0.00040 0.00018 0.00057 2.76625 A1 2.09279 0.00000 0.00000 -0.00007 -0.00007 2.09272 A2 2.09558 -0.00001 -0.00004 0.00002 -0.00002 2.09555 A3 2.09482 0.00000 0.00004 0.00005 0.00009 2.09491 A4 2.10805 0.00001 0.00013 0.00017 0.00027 2.10832 A5 2.08707 -0.00002 -0.00012 -0.00018 -0.00029 2.08677 A6 2.08807 0.00000 0.00000 0.00002 0.00002 2.08809 A7 2.08126 0.00002 -0.00020 -0.00014 -0.00032 2.08094 A8 2.06107 -0.00014 -0.00110 -0.00082 -0.00183 2.05924 A9 2.14065 0.00012 0.00131 0.00096 0.00216 2.14281 A10 2.08598 -0.00005 0.00008 -0.00002 0.00008 2.08606 A11 2.16012 0.00008 -0.00057 0.00015 -0.00054 2.15958 A12 2.03676 -0.00002 0.00053 -0.00015 0.00047 2.03723 A13 2.10850 0.00002 0.00006 0.00015 0.00019 2.10869 A14 2.08888 -0.00001 0.00000 -0.00010 -0.00009 2.08879 A15 2.08581 -0.00001 -0.00006 -0.00005 -0.00010 2.08571 A16 2.08978 0.00000 -0.00006 -0.00009 -0.00014 2.08964 A17 2.09633 0.00000 0.00007 0.00006 0.00012 2.09645 A18 2.09707 0.00000 -0.00001 0.00003 0.00002 2.09709 A19 1.91262 0.00004 -0.00041 0.00046 0.00007 1.91269 A20 1.97814 -0.00006 0.00254 0.00090 0.00332 1.98146 A21 1.94022 0.00000 -0.00117 -0.00079 -0.00192 1.93830 A22 1.87574 -0.00004 0.00023 -0.00039 -0.00014 1.87560 A23 1.85280 0.00002 -0.00046 0.00029 -0.00018 1.85262 A24 1.89903 0.00004 -0.00087 -0.00050 -0.00132 1.89771 A25 1.92672 0.00011 0.00013 0.00073 0.00088 1.92760 A26 2.00678 -0.00022 -0.00079 -0.00138 -0.00230 2.00449 A27 1.95074 0.00005 0.00049 0.00022 0.00075 1.95149 A28 1.88001 0.00003 0.00071 0.00070 0.00146 1.88147 A29 1.90890 -0.00003 -0.00063 0.00006 -0.00058 1.90832 A30 1.78389 0.00007 0.00007 -0.00036 -0.00025 1.78364 A31 2.05731 0.00000 -0.00099 -0.00047 -0.00155 2.05576 A32 1.68985 0.00010 0.00139 0.00126 0.00254 1.69239 A33 1.88249 -0.00017 -0.00062 -0.00098 -0.00161 1.88088 A34 1.91543 0.00011 -0.00090 0.00053 -0.00033 1.91510 D1 -0.00096 0.00002 -0.00032 0.00078 0.00046 -0.00050 D2 3.13820 0.00001 0.00014 0.00008 0.00022 3.13842 D3 -3.14003 0.00001 -0.00024 0.00067 0.00043 -3.13961 D4 -0.00087 0.00000 0.00022 -0.00003 0.00019 -0.00068 D5 -0.00352 0.00001 0.00070 0.00047 0.00116 -0.00236 D6 3.14105 0.00001 0.00050 0.00041 0.00091 -3.14123 D7 3.13556 0.00002 0.00062 0.00058 0.00120 3.13675 D8 -0.00306 0.00002 0.00042 0.00052 0.00094 -0.00212 D9 0.00358 -0.00003 -0.00087 -0.00130 -0.00217 0.00141 D10 -3.11683 -0.00003 -0.00117 -0.00143 -0.00260 -3.11943 D11 -3.13559 -0.00001 -0.00133 -0.00060 -0.00193 -3.13752 D12 0.02719 -0.00002 -0.00163 -0.00073 -0.00236 0.02483 D13 -0.00172 0.00001 0.00168 0.00058 0.00225 0.00053 D14 3.11137 -0.00004 0.00311 -0.00041 0.00269 3.11406 D15 3.11768 0.00001 0.00196 0.00069 0.00265 3.12033 D16 -0.05241 -0.00004 0.00339 -0.00030 0.00308 -0.04933 D17 1.46660 0.00002 -0.01416 -0.00654 -0.02069 1.44591 D18 -2.72150 -0.00004 -0.01248 -0.00612 -0.01862 -2.74012 D19 -0.57602 -0.00003 -0.01264 -0.00671 -0.01937 -0.59539 D20 -1.65304 0.00002 -0.01445 -0.00666 -0.02111 -1.67415 D21 0.44204 -0.00005 -0.01277 -0.00624 -0.01903 0.42301 D22 2.58753 -0.00004 -0.01293 -0.00683 -0.01978 2.56774 D23 -0.00275 0.00001 -0.00132 0.00066 -0.00066 -0.00341 D24 3.13742 -0.00003 -0.00031 -0.00076 -0.00108 3.13635 D25 -3.11782 0.00006 -0.00264 0.00158 -0.00105 -3.11887 D26 0.02235 0.00002 -0.00163 0.00016 -0.00147 0.02088 D27 -1.92653 0.00004 0.00815 0.00606 0.01423 -1.91230 D28 0.20448 0.00000 0.00861 0.00655 0.01516 0.21964 D29 2.22784 -0.00002 0.00852 0.00532 0.01383 2.24167 D30 1.18731 -0.00001 0.00954 0.00510 0.01465 1.20195 D31 -2.96488 -0.00005 0.01000 0.00559 0.01558 -2.94929 D32 -0.94151 -0.00007 0.00991 0.00436 0.01425 -0.92726 D33 0.00539 -0.00002 0.00012 -0.00119 -0.00106 0.00433 D34 -3.13918 -0.00003 0.00032 -0.00113 -0.00081 -3.13999 D35 -3.13478 0.00002 -0.00088 0.00023 -0.00065 -3.13543 D36 0.00383 0.00002 -0.00068 0.00029 -0.00039 0.00344 D37 -0.83111 0.00000 0.01027 0.00586 0.01615 -0.81496 D38 1.14687 0.00012 0.00970 0.00669 0.01638 1.16325 D39 1.28484 -0.00002 0.01151 0.00673 0.01824 1.30308 D40 -3.02036 0.00010 0.01093 0.00756 0.01847 -3.00189 D41 -2.99917 0.00001 0.01066 0.00662 0.01730 -2.98187 D42 -1.02119 0.00013 0.01008 0.00745 0.01752 -1.00366 D43 -0.82078 0.00002 -0.00953 -0.00574 -0.01524 -0.83602 D44 1.33524 0.00003 -0.00936 -0.00520 -0.01457 1.32068 D45 -2.93774 0.00004 -0.00976 -0.00503 -0.01477 -2.95251 D46 1.06790 0.00002 0.00035 0.00015 0.00043 1.06833 D47 -0.88309 0.00013 0.00067 0.00053 0.00118 -0.88190 Item Value Threshold Converged? Maximum Force 0.000381 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.047460 0.001800 NO RMS Displacement 0.011075 0.001200 NO Predicted change in Energy=-3.234087D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.882946 -1.023931 0.179551 2 6 0 1.620632 -1.392320 0.641243 3 6 0 0.531728 -0.503367 0.550462 4 6 0 0.728913 0.767657 -0.015352 5 6 0 2.006004 1.128621 -0.480281 6 6 0 3.078019 0.243159 -0.382908 7 1 0 -0.813836 -0.781608 2.186108 8 1 0 3.715898 -1.721196 0.253921 9 1 0 1.474487 -2.380267 1.074997 10 6 0 -0.783920 -0.951327 1.089892 11 6 0 -0.368111 1.782624 -0.193527 12 1 0 2.160694 2.111918 -0.924043 13 1 0 4.062198 0.534329 -0.744858 14 1 0 -0.616628 1.900851 -1.270971 15 8 0 -1.577378 1.486828 0.503033 16 16 0 -2.205583 -0.074098 0.361657 17 8 0 -2.285429 -0.448488 -1.051238 18 1 0 -0.924502 -2.040405 0.942758 19 1 0 -0.088904 2.770983 0.230256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393667 0.000000 3 C 2.436553 1.408613 0.000000 4 C 2.808492 2.427299 1.405179 0.000000 5 C 2.416171 2.785942 2.428849 1.406206 0.000000 6 C 1.399975 2.418192 2.812842 2.434850 1.393823 7 H 4.213216 2.947238 2.136188 3.102696 4.325518 8 H 1.088815 2.155995 3.421985 3.897303 3.403564 9 H 2.150634 1.088825 2.164876 3.413819 3.874751 10 C 3.778875 2.485484 1.490833 2.542663 3.817762 11 C 4.311068 3.838256 2.566901 1.505114 2.479188 12 H 3.401928 3.875754 3.415759 2.163967 1.089829 13 H 2.161791 3.405069 3.901139 3.420147 2.156645 14 H 4.785956 4.416658 3.227476 2.161294 2.846002 15 O 5.128649 4.305330 2.900250 2.470812 3.733075 16 S 5.179621 4.056575 2.777191 3.076029 4.460141 17 O 5.343975 4.360346 3.241114 3.411499 4.607566 18 H 4.014021 2.643602 2.153367 3.396611 4.544847 19 H 4.820356 4.519349 3.347996 2.177720 2.755150 6 7 8 9 10 6 C 0.000000 7 H 4.774571 0.000000 8 H 2.161280 5.013448 0.000000 9 H 3.402817 3.004447 2.476381 0.000000 10 C 4.302384 1.109680 4.641110 2.672544 0.000000 11 C 3.779105 3.526559 5.399638 4.725884 3.048696 12 H 2.150948 5.185881 4.301049 4.964551 4.702143 13 H 1.088299 5.839346 2.490959 4.301510 5.390579 14 H 4.145723 4.380168 5.849385 5.310772 3.706289 15 O 4.899421 2.926011 6.194533 4.959380 2.630319 16 S 5.345230 2.401282 6.147233 4.401157 1.822356 17 O 5.449001 3.571689 6.272093 4.731766 2.663045 18 H 4.795021 1.772777 4.702095 2.426549 1.107927 19 H 4.098203 4.119683 5.886998 5.449142 3.882990 11 12 13 14 15 11 C 0.000000 12 H 2.652724 0.000000 13 H 4.635714 2.477218 0.000000 14 H 1.112036 2.806853 4.902610 0.000000 15 O 1.426540 4.049749 5.853999 2.059502 0.000000 16 S 2.670571 5.049363 6.393719 3.015075 1.688525 17 O 3.064251 5.132237 6.430565 2.890081 2.581190 18 H 4.026942 5.499560 5.860416 4.530881 3.613998 19 H 1.111036 2.612941 4.815092 1.813644 1.984696 16 17 18 19 16 S 0.000000 17 O 1.463836 0.000000 18 H 2.417687 2.891771 0.000000 19 H 3.548532 4.102674 4.935113 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 -2.955108 -0.860111 0.131349 2 6 0 -1.716432 -1.443432 -0.128886 3 6 0 -0.557664 -0.651782 -0.250291 4 6 0 -0.660457 0.741993 -0.104163 5 6 0 -1.914588 1.320336 0.160581 6 6 0 -3.056040 0.528752 0.275580 7 1 0 0.806412 -1.512433 -1.650961 8 1 0 -3.842854 -1.483577 0.224713 9 1 0 -1.643806 -2.524429 -0.237102 10 6 0 0.729514 -1.338243 -0.557739 11 6 0 0.514749 1.679300 -0.179773 12 1 0 -1.996422 2.400588 0.279260 13 1 0 -4.021505 0.987903 0.479179 14 1 0 0.740649 2.100752 0.824205 15 8 0 1.713838 1.097455 -0.688358 16 16 0 2.199792 -0.388517 -0.050506 17 8 0 2.205082 -0.320572 1.411743 18 1 0 0.770667 -2.338331 -0.082729 19 1 0 0.334987 2.509857 -0.895497 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1435506 0.7384990 0.6173033 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 343.1950499004 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Endo\Ex3_Endoprod_GS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001120 -0.000731 -0.000162 Ang= 0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780044445746E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9977 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 -0.000185340 0.000043720 -0.000026273 2 6 0.000112193 0.000088001 -0.000054790 3 6 -0.000207433 0.000097467 -0.000001355 4 6 0.000066174 -0.000281624 0.000306863 5 6 0.000076724 -0.000102453 0.000033804 6 6 -0.000130256 -0.000024585 0.000026414 7 1 -0.000047893 0.000025557 -0.000003004 8 1 -0.000021533 0.000021699 0.000011914 9 1 0.000002797 0.000020878 -0.000002682 10 6 0.000419536 -0.000189653 -0.000031012 11 6 0.000214200 0.000268519 -0.000390942 12 1 -0.000007352 -0.000011446 -0.000002084 13 1 -0.000029702 -0.000010389 -0.000001081 14 1 -0.000035402 0.000012097 -0.000027107 15 8 -0.000332459 -0.000294134 0.000167095 16 16 0.000026058 0.000388731 -0.000025603 17 8 0.000011779 -0.000130262 0.000046210 18 1 0.000023043 0.000031212 -0.000077696 19 1 0.000044866 0.000046666 0.000051328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000419536 RMS 0.000146841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000339147 RMS 0.000078759 Search for a local minimum. Step number 15 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 DE= -5.04D-06 DEPred=-3.23D-06 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 7.88D-02 DXNew= 1.2401D+00 2.3654D-01 Trust test= 1.56D+00 RLast= 7.88D-02 DXMaxT set to 7.37D-01 ITU= 1 1 1 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00038 0.00260 0.01440 0.01612 0.01742 Eigenvalues --- 0.01973 0.02078 0.02118 0.02121 0.02136 Eigenvalues --- 0.02520 0.04366 0.05480 0.05980 0.06770 Eigenvalues --- 0.07158 0.10272 0.10962 0.11874 0.12139 Eigenvalues --- 0.14057 0.15992 0.16001 0.16004 0.16024 Eigenvalues --- 0.19538 0.21640 0.22001 0.22546 0.22885 Eigenvalues --- 0.24371 0.24691 0.31761 0.32291 0.32825 Eigenvalues --- 0.32881 0.33216 0.34347 0.34871 0.34932 Eigenvalues --- 0.35000 0.35036 0.37777 0.40191 0.41565 Eigenvalues --- 0.43816 0.45121 0.45856 0.46549 0.67066 Eigenvalues --- 0.91619 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.11511936D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.08197 -0.72343 -1.00486 0.52053 0.12579 Iteration 1 RMS(Cart)= 0.00906055 RMS(Int)= 0.00005132 Iteration 2 RMS(Cart)= 0.00006195 RMS(Int)= 0.00000718 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000718 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63365 -0.00023 -0.00027 -0.00013 -0.00041 2.63324 R2 2.64557 -0.00015 -0.00032 0.00008 -0.00025 2.64532 R3 2.05756 -0.00003 -0.00005 0.00001 -0.00004 2.05752 R4 2.66189 -0.00011 -0.00004 0.00032 0.00028 2.66217 R5 2.05758 -0.00002 -0.00002 0.00003 0.00001 2.05759 R6 2.65540 -0.00017 -0.00035 -0.00006 -0.00041 2.65500 R7 2.81727 -0.00034 -0.00065 0.00006 -0.00059 2.81667 R8 2.65734 -0.00007 -0.00011 0.00009 -0.00002 2.65732 R9 2.84425 0.00015 0.00015 -0.00002 0.00013 2.84438 R10 2.63394 -0.00018 -0.00015 -0.00017 -0.00032 2.63362 R11 2.05948 -0.00001 0.00010 -0.00005 0.00004 2.05952 R12 2.05659 -0.00003 -0.00001 -0.00005 -0.00006 2.05653 R13 2.09699 0.00000 0.00000 -0.00013 -0.00012 2.09687 R14 3.44375 0.00010 0.00004 0.00072 0.00076 3.44452 R15 2.09368 -0.00002 0.00038 0.00003 0.00041 2.09409 R16 2.10144 0.00004 0.00009 -0.00018 -0.00008 2.10136 R17 2.69577 0.00033 0.00071 0.00027 0.00097 2.69674 R18 2.09955 0.00007 0.00023 -0.00008 0.00015 2.09970 R19 3.19085 -0.00015 -0.00078 -0.00087 -0.00165 3.18920 R20 2.76625 -0.00001 0.00052 -0.00015 0.00037 2.76662 A1 2.09272 0.00001 -0.00005 0.00001 -0.00004 2.09267 A2 2.09555 -0.00001 -0.00012 0.00007 -0.00005 2.09550 A3 2.09491 0.00000 0.00017 -0.00008 0.00009 2.09500 A4 2.10832 0.00001 0.00032 0.00001 0.00033 2.10865 A5 2.08677 0.00000 -0.00034 0.00008 -0.00027 2.08651 A6 2.08809 -0.00001 0.00002 -0.00009 -0.00006 2.08803 A7 2.08094 0.00000 -0.00029 -0.00012 -0.00041 2.08053 A8 2.05924 -0.00010 -0.00214 0.00018 -0.00198 2.05726 A9 2.14281 0.00010 0.00246 -0.00006 0.00242 2.14522 A10 2.08606 -0.00003 -0.00002 0.00007 0.00006 2.08612 A11 2.15958 0.00011 -0.00005 0.00037 0.00033 2.15992 A12 2.03723 -0.00008 0.00001 -0.00043 -0.00042 2.03681 A13 2.10869 0.00000 0.00024 -0.00001 0.00023 2.10892 A14 2.08879 0.00000 -0.00005 -0.00009 -0.00014 2.08865 A15 2.08571 0.00000 -0.00019 0.00010 -0.00009 2.08562 A16 2.08964 0.00000 -0.00020 0.00004 -0.00017 2.08947 A17 2.09645 0.00000 0.00026 -0.00009 0.00017 2.09662 A18 2.09709 0.00000 -0.00006 0.00005 0.00000 2.09709 A19 1.91269 0.00003 0.00079 0.00011 0.00091 1.91361 A20 1.98146 -0.00005 0.00269 -0.00031 0.00239 1.98385 A21 1.93830 0.00000 -0.00202 0.00019 -0.00183 1.93647 A22 1.87560 -0.00003 -0.00054 0.00002 -0.00053 1.87508 A23 1.85262 0.00003 0.00025 0.00025 0.00050 1.85312 A24 1.89771 0.00002 -0.00130 -0.00022 -0.00151 1.89620 A25 1.92760 0.00006 0.00137 -0.00006 0.00130 1.92890 A26 2.00449 -0.00020 -0.00267 0.00032 -0.00234 2.00215 A27 1.95149 0.00002 0.00054 -0.00035 0.00019 1.95168 A28 1.88147 0.00003 0.00092 -0.00020 0.00071 1.88218 A29 1.90832 0.00000 -0.00020 0.00035 0.00015 1.90847 A30 1.78364 0.00008 -0.00001 -0.00003 -0.00005 1.78359 A31 2.05576 -0.00002 -0.00070 0.00105 0.00038 2.05614 A32 1.69239 0.00007 0.00307 0.00044 0.00351 1.69590 A33 1.88088 -0.00014 -0.00197 -0.00064 -0.00260 1.87828 A34 1.91510 0.00008 0.00044 0.00068 0.00114 1.91624 D1 -0.00050 0.00001 0.00057 0.00004 0.00060 0.00010 D2 3.13842 0.00000 0.00019 0.00011 0.00030 3.13872 D3 -3.13961 0.00000 0.00012 0.00014 0.00026 -3.13935 D4 -0.00068 -0.00001 -0.00025 0.00021 -0.00004 -0.00072 D5 -0.00236 0.00000 0.00101 -0.00013 0.00087 -0.00149 D6 -3.14123 0.00000 0.00079 0.00010 0.00089 -3.14034 D7 3.13675 0.00001 0.00145 -0.00024 0.00121 3.13796 D8 -0.00212 0.00001 0.00123 0.00000 0.00123 -0.00089 D9 0.00141 -0.00001 -0.00220 0.00022 -0.00199 -0.00058 D10 -3.11943 -0.00002 -0.00362 0.00018 -0.00343 -3.12286 D11 -3.13752 0.00000 -0.00183 0.00014 -0.00169 -3.13920 D12 0.02483 -0.00001 -0.00324 0.00011 -0.00313 0.02170 D13 0.00053 0.00000 0.00227 -0.00036 0.00190 0.00243 D14 3.11406 -0.00005 0.00064 0.00025 0.00089 3.11495 D15 3.12033 0.00001 0.00368 -0.00033 0.00336 3.12369 D16 -0.04933 -0.00004 0.00206 0.00028 0.00235 -0.04698 D17 1.44591 0.00003 -0.01765 0.00101 -0.01665 1.42925 D18 -2.74012 -0.00002 -0.01599 0.00091 -0.01509 -2.75521 D19 -0.59539 -0.00003 -0.01726 0.00053 -0.01673 -0.61212 D20 -1.67415 0.00002 -0.01907 0.00097 -0.01811 -1.69226 D21 0.42301 -0.00003 -0.01742 0.00087 -0.01655 0.40646 D22 2.56774 -0.00003 -0.01868 0.00050 -0.01819 2.54955 D23 -0.00341 0.00001 -0.00073 0.00027 -0.00046 -0.00387 D24 3.13635 -0.00002 -0.00132 0.00042 -0.00090 3.13544 D25 -3.11887 0.00005 0.00077 -0.00031 0.00047 -3.11840 D26 0.02088 0.00003 0.00018 -0.00016 0.00003 0.02091 D27 -1.91230 0.00005 0.01323 -0.00259 0.01065 -1.90165 D28 0.21964 0.00001 0.01356 -0.00267 0.01090 0.23054 D29 2.24167 -0.00001 0.01215 -0.00274 0.00942 2.25109 D30 1.20195 0.00001 0.01166 -0.00198 0.00967 1.21163 D31 -2.94929 -0.00004 0.01199 -0.00207 0.00992 -2.93937 D32 -0.92726 -0.00005 0.01057 -0.00214 0.00844 -0.91882 D33 0.00433 -0.00001 -0.00093 -0.00002 -0.00094 0.00339 D34 -3.13999 -0.00001 -0.00071 -0.00025 -0.00096 -3.14094 D35 -3.13543 0.00002 -0.00033 -0.00017 -0.00050 -3.13593 D36 0.00344 0.00001 -0.00011 -0.00040 -0.00051 0.00292 D37 -0.81496 0.00000 0.01595 -0.00019 0.01575 -0.79921 D38 1.16325 0.00007 0.01714 0.00056 0.01769 1.18094 D39 1.30308 -0.00002 0.01829 -0.00023 0.01805 1.32113 D40 -3.00189 0.00006 0.01948 0.00051 0.01998 -2.98191 D41 -2.98187 0.00001 0.01765 -0.00004 0.01760 -2.96427 D42 -1.00366 0.00009 0.01884 0.00070 0.01953 -0.98413 D43 -0.83602 0.00004 -0.01213 0.00325 -0.00886 -0.84488 D44 1.32068 0.00001 -0.01149 0.00324 -0.00824 1.31244 D45 -2.95251 0.00006 -0.01136 0.00354 -0.00782 -2.96033 D46 1.06833 -0.00001 -0.00144 -0.00180 -0.00322 1.06511 D47 -0.88190 0.00009 -0.00072 -0.00148 -0.00221 -0.88411 Item Value Threshold Converged? Maximum Force 0.000339 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.042308 0.001800 NO RMS Displacement 0.009061 0.001200 NO Predicted change in Energy=-1.991581D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.884522 -1.021998 0.183960 2 6 0 1.621936 -1.390184 0.644415 3 6 0 0.532084 -0.502560 0.549790 4 6 0 0.729812 0.767879 -0.016613 5 6 0 2.007395 1.128702 -0.480264 6 6 0 3.079604 0.243996 -0.380634 7 1 0 -0.811565 -0.802323 2.183654 8 1 0 3.717802 -1.718519 0.261256 9 1 0 1.476078 -2.377328 1.080104 10 6 0 -0.783474 -0.954862 1.084931 11 6 0 -0.367055 1.782507 -0.198218 12 1 0 2.162137 2.111442 -0.925296 13 1 0 4.063852 0.534936 -0.742489 14 1 0 -0.621746 1.892623 -1.275034 15 8 0 -1.572136 1.491376 0.508542 16 16 0 -2.207249 -0.066379 0.373654 17 8 0 -2.303606 -0.441926 -1.038105 18 1 0 -0.925784 -2.041438 0.920369 19 1 0 -0.085379 2.774020 0.216677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393451 0.000000 3 C 2.436722 1.408761 0.000000 4 C 2.808321 2.426949 1.404964 0.000000 5 C 2.415793 2.785367 2.428697 1.406195 0.000000 6 C 1.399844 2.417864 2.812986 2.434849 1.393651 7 H 4.208098 2.938837 2.136530 3.111680 4.332650 8 H 1.088793 2.155753 3.422076 3.897110 3.403235 9 H 2.150281 1.088831 2.164974 3.413507 3.874183 10 C 3.777625 2.483859 1.490518 2.543869 3.818380 11 C 4.310924 3.838240 2.567002 1.505180 2.478916 12 H 3.401579 3.875203 3.415546 2.163891 1.089852 13 H 2.161751 3.404783 3.901252 3.420085 2.156463 14 H 4.787233 4.415339 3.224625 2.162263 2.850897 15 O 5.126812 4.303945 2.899176 2.469453 3.731261 16 S 5.184142 4.060594 2.779429 3.078087 4.463252 17 O 5.361586 4.374922 3.250573 3.421798 4.621990 18 H 4.012480 2.644080 2.151942 3.392815 4.540386 19 H 4.819869 4.520894 3.350851 2.177972 2.751818 6 7 8 9 10 6 C 0.000000 7 H 4.776144 0.000000 8 H 2.161199 5.005017 0.000000 9 H 3.402410 2.988607 2.475858 0.000000 10 C 4.302152 1.109616 4.639299 2.670020 0.000000 11 C 3.778856 3.542915 5.399477 4.726042 3.051731 12 H 2.150758 5.196008 4.300767 4.964007 4.703175 13 H 1.088269 5.841255 2.491046 4.301128 5.390318 14 H 4.149448 4.388768 5.850830 5.308486 3.701859 15 O 4.897476 2.940327 6.192577 4.958342 2.634064 16 S 5.349402 2.401176 6.152108 4.405275 1.822760 17 O 5.466417 3.568725 6.290897 4.745377 2.661050 18 H 4.791550 1.773228 4.701234 2.430489 1.108143 19 H 4.095720 4.145670 5.886347 5.451609 3.891756 11 12 13 14 15 11 C 0.000000 12 H 2.652103 0.000000 13 H 4.635256 2.476956 0.000000 14 H 1.111992 2.814285 4.907315 0.000000 15 O 1.427055 4.047859 5.851855 2.060433 0.000000 16 S 2.670530 5.051902 6.397973 3.011592 1.687651 17 O 3.066553 5.145413 6.448734 2.887025 2.581632 18 H 4.023179 5.494374 5.856558 4.515426 3.614989 19 H 1.111115 2.606614 4.811404 1.813767 1.985147 16 17 18 19 16 S 0.000000 17 O 1.464030 0.000000 18 H 2.417003 2.879662 0.000000 19 H 3.548922 4.103331 4.938633 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 -2.957685 -0.860188 0.129099 2 6 0 -1.718569 -1.443454 -0.127993 3 6 0 -0.558923 -0.652237 -0.245478 4 6 0 -0.662348 0.741435 -0.100898 5 6 0 -1.917135 1.319794 0.160628 6 6 0 -3.058808 0.528517 0.273447 7 1 0 0.802504 -1.534909 -1.635503 8 1 0 -3.845734 -1.483604 0.219610 9 1 0 -1.646086 -2.524431 -0.236566 10 6 0 0.727880 -1.342077 -0.545322 11 6 0 0.512705 1.679273 -0.173553 12 1 0 -1.999132 2.400098 0.278929 13 1 0 -4.024506 0.987813 0.475446 14 1 0 0.743201 2.093918 0.832164 15 8 0 1.708752 1.098172 -0.691511 16 16 0 2.201375 -0.386325 -0.057669 17 8 0 2.221738 -0.318775 1.404660 18 1 0 0.769942 -2.333858 -0.052796 19 1 0 0.331193 2.514624 -0.883356 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1476403 0.7371834 0.6159059 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 343.1304159276 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Endo\Ex3_Endoprod_GS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000393 -0.000623 -0.000227 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780079582830E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 0.9977 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 -0.000071106 -0.000058569 0.000046417 2 6 0.000090204 0.000005551 -0.000024444 3 6 -0.000054882 0.000053499 -0.000031855 4 6 -0.000063574 -0.000147256 0.000114448 5 6 0.000090935 0.000016250 -0.000026488 6 6 -0.000030088 0.000073909 -0.000034591 7 1 0.000005116 0.000016362 -0.000012397 8 1 0.000004482 0.000003367 -0.000005637 9 1 -0.000017552 0.000002235 -0.000005544 10 6 0.000094401 -0.000028437 0.000035976 11 6 -0.000002899 0.000079599 -0.000094558 12 1 -0.000005026 0.000001539 0.000008857 13 1 0.000002252 -0.000006603 0.000007694 14 1 -0.000000978 -0.000031443 0.000021955 15 8 -0.000058265 -0.000106588 0.000009441 16 16 0.000016561 0.000122262 -0.000081625 17 8 0.000012819 -0.000000098 0.000076793 18 1 -0.000017007 0.000014222 -0.000022347 19 1 0.000004610 -0.000009802 0.000017906 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147256 RMS 0.000052143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000111905 RMS 0.000023581 Search for a local minimum. Step number 16 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 DE= -3.51D-06 DEPred=-1.99D-06 R= 1.76D+00 TightC=F SS= 1.41D+00 RLast= 6.79D-02 DXNew= 1.2401D+00 2.0385D-01 Trust test= 1.76D+00 RLast= 6.79D-02 DXMaxT set to 7.37D-01 ITU= 1 1 1 1 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00031 0.00304 0.01386 0.01612 0.01721 Eigenvalues --- 0.01971 0.02081 0.02117 0.02121 0.02131 Eigenvalues --- 0.02469 0.04297 0.05208 0.05972 0.06740 Eigenvalues --- 0.07126 0.10220 0.10953 0.11657 0.12054 Eigenvalues --- 0.13707 0.16000 0.16002 0.16013 0.16026 Eigenvalues --- 0.19558 0.21334 0.22001 0.22544 0.22780 Eigenvalues --- 0.23941 0.24716 0.31246 0.32289 0.32753 Eigenvalues --- 0.32830 0.33221 0.34346 0.34869 0.34930 Eigenvalues --- 0.34998 0.35038 0.37197 0.38353 0.41673 Eigenvalues --- 0.43083 0.45297 0.45871 0.46723 0.60290 Eigenvalues --- 0.91823 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.01506383D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09028 0.03040 -0.22032 0.13316 -0.03352 Iteration 1 RMS(Cart)= 0.00230374 RMS(Int)= 0.00000324 Iteration 2 RMS(Cart)= 0.00000398 RMS(Int)= 0.00000082 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63324 -0.00006 0.00000 -0.00015 -0.00015 2.63309 R2 2.64532 0.00005 0.00002 0.00010 0.00012 2.64545 R3 2.05752 0.00000 0.00001 0.00000 0.00000 2.05753 R4 2.66217 0.00002 0.00011 0.00002 0.00012 2.66229 R5 2.05759 0.00000 0.00002 -0.00001 0.00000 2.05759 R6 2.65500 -0.00009 -0.00004 -0.00019 -0.00024 2.65476 R7 2.81667 -0.00006 -0.00011 -0.00001 -0.00012 2.81655 R8 2.65732 0.00006 0.00006 0.00010 0.00016 2.65749 R9 2.84438 0.00003 0.00010 0.00001 0.00011 2.84449 R10 2.63362 -0.00005 0.00002 -0.00014 -0.00012 2.63350 R11 2.05952 0.00000 0.00002 -0.00002 0.00000 2.05952 R12 2.05653 0.00000 0.00000 -0.00001 -0.00001 2.05652 R13 2.09687 -0.00001 0.00001 -0.00005 -0.00003 2.09684 R14 3.44452 0.00003 0.00011 0.00009 0.00020 3.44472 R15 2.09409 -0.00001 0.00004 0.00001 0.00005 2.09414 R16 2.10136 -0.00002 0.00001 -0.00010 -0.00009 2.10127 R17 2.69674 0.00001 0.00015 -0.00004 0.00011 2.69686 R18 2.09970 0.00000 0.00002 -0.00004 -0.00001 2.09969 R19 3.18920 -0.00011 -0.00012 -0.00015 -0.00028 3.18892 R20 2.76662 -0.00007 0.00004 -0.00003 0.00000 2.76662 A1 2.09267 0.00000 -0.00001 0.00003 0.00002 2.09269 A2 2.09550 0.00001 0.00000 0.00004 0.00004 2.09554 A3 2.09500 -0.00001 0.00001 -0.00007 -0.00006 2.09495 A4 2.10865 0.00000 0.00004 0.00001 0.00005 2.10870 A5 2.08651 0.00002 -0.00004 0.00011 0.00007 2.08658 A6 2.08803 -0.00002 0.00000 -0.00012 -0.00012 2.08790 A7 2.08053 0.00000 -0.00004 -0.00004 -0.00009 2.08045 A8 2.05726 0.00001 -0.00022 -0.00003 -0.00025 2.05701 A9 2.14522 -0.00001 0.00027 0.00006 0.00033 2.14555 A10 2.08612 0.00001 0.00001 0.00010 0.00010 2.08622 A11 2.15992 0.00003 0.00006 -0.00002 0.00003 2.15995 A12 2.03681 -0.00004 -0.00008 -0.00008 -0.00015 2.03666 A13 2.10892 -0.00002 0.00003 -0.00007 -0.00004 2.10888 A14 2.08865 0.00000 -0.00002 -0.00001 -0.00003 2.08862 A15 2.08562 0.00001 -0.00001 0.00008 0.00008 2.08569 A16 2.08947 -0.00001 -0.00002 -0.00001 -0.00004 2.08943 A17 2.09662 -0.00001 0.00002 -0.00006 -0.00004 2.09658 A18 2.09709 0.00001 0.00000 0.00007 0.00008 2.09717 A19 1.91361 0.00000 0.00014 -0.00017 -0.00003 1.91357 A20 1.98385 0.00000 0.00022 0.00027 0.00050 1.98434 A21 1.93647 0.00001 -0.00021 0.00001 -0.00020 1.93627 A22 1.87508 0.00000 -0.00011 0.00004 -0.00008 1.87500 A23 1.85312 0.00001 0.00010 0.00015 0.00025 1.85337 A24 1.89620 -0.00002 -0.00015 -0.00030 -0.00045 1.89575 A25 1.92890 -0.00001 0.00018 -0.00018 0.00000 1.92890 A26 2.00215 -0.00002 -0.00039 -0.00032 -0.00071 2.00144 A27 1.95168 0.00000 0.00004 0.00012 0.00016 1.95184 A28 1.88218 0.00000 0.00016 0.00016 0.00032 1.88250 A29 1.90847 0.00002 0.00006 0.00023 0.00029 1.90876 A30 1.78359 0.00000 -0.00005 0.00003 -0.00002 1.78357 A31 2.05614 -0.00001 -0.00009 -0.00047 -0.00056 2.05559 A32 1.69590 0.00002 0.00038 0.00015 0.00053 1.69643 A33 1.87828 -0.00003 -0.00031 -0.00018 -0.00048 1.87780 A34 1.91624 0.00002 0.00015 -0.00019 -0.00003 1.91621 D1 0.00010 0.00000 0.00017 -0.00003 0.00014 0.00024 D2 3.13872 0.00000 0.00003 0.00006 0.00009 3.13881 D3 -3.13935 0.00000 0.00012 -0.00003 0.00010 -3.13925 D4 -0.00072 0.00000 -0.00001 0.00006 0.00005 -0.00068 D5 -0.00149 0.00000 0.00008 -0.00016 -0.00008 -0.00156 D6 -3.14034 0.00000 0.00008 -0.00022 -0.00014 -3.14048 D7 3.13796 0.00000 0.00013 -0.00017 -0.00003 3.13793 D8 -0.00089 0.00000 0.00013 -0.00022 -0.00009 -0.00099 D9 -0.00058 0.00001 -0.00027 0.00025 -0.00002 -0.00060 D10 -3.12286 0.00001 -0.00037 0.00053 0.00017 -3.12270 D11 -3.13920 0.00001 -0.00013 0.00016 0.00003 -3.13918 D12 0.02170 0.00001 -0.00023 0.00045 0.00022 0.02192 D13 0.00243 -0.00001 0.00011 -0.00027 -0.00016 0.00227 D14 3.11495 -0.00002 -0.00022 -0.00063 -0.00085 3.11410 D15 3.12369 -0.00001 0.00021 -0.00058 -0.00036 3.12332 D16 -0.04698 -0.00002 -0.00012 -0.00093 -0.00105 -0.04803 D17 1.42925 0.00000 -0.00174 -0.00159 -0.00333 1.42592 D18 -2.75521 0.00000 -0.00163 -0.00148 -0.00312 -2.75833 D19 -0.61212 -0.00002 -0.00183 -0.00167 -0.00350 -0.61562 D20 -1.69226 0.00001 -0.00184 -0.00129 -0.00313 -1.69539 D21 0.40646 0.00000 -0.00173 -0.00118 -0.00292 0.40354 D22 2.54955 -0.00002 -0.00193 -0.00137 -0.00330 2.54626 D23 -0.00387 0.00001 0.00014 0.00009 0.00022 -0.00365 D24 3.13544 0.00000 -0.00013 0.00039 0.00027 3.13571 D25 -3.11840 0.00001 0.00045 0.00041 0.00086 -3.11754 D26 0.02091 0.00001 0.00018 0.00072 0.00091 0.02182 D27 -1.90165 0.00002 0.00170 0.00296 0.00467 -1.89698 D28 0.23054 0.00001 0.00177 0.00280 0.00457 0.23511 D29 2.25109 0.00000 0.00147 0.00271 0.00418 2.25527 D30 1.21163 0.00001 0.00138 0.00262 0.00400 1.21562 D31 -2.93937 0.00000 0.00144 0.00246 0.00390 -2.93547 D32 -0.91882 -0.00001 0.00114 0.00237 0.00351 -0.91531 D33 0.00339 0.00000 -0.00024 0.00013 -0.00010 0.00329 D34 -3.14094 0.00000 -0.00024 0.00019 -0.00004 -3.14099 D35 -3.13593 0.00000 0.00003 -0.00017 -0.00015 -3.13607 D36 0.00292 0.00000 0.00003 -0.00011 -0.00009 0.00284 D37 -0.79921 -0.00001 0.00171 0.00125 0.00297 -0.79624 D38 1.18094 0.00001 0.00195 0.00107 0.00301 1.18395 D39 1.32113 -0.00002 0.00195 0.00124 0.00319 1.32432 D40 -2.98191 0.00000 0.00219 0.00105 0.00324 -2.97867 D41 -2.96427 -0.00001 0.00194 0.00128 0.00322 -2.96105 D42 -0.98413 0.00001 0.00217 0.00109 0.00327 -0.98086 D43 -0.84488 0.00001 -0.00143 -0.00236 -0.00379 -0.84867 D44 1.31244 -0.00001 -0.00134 -0.00270 -0.00404 1.30840 D45 -2.96033 0.00002 -0.00123 -0.00236 -0.00359 -2.96392 D46 1.06511 -0.00001 -0.00013 0.00041 0.00027 1.06538 D47 -0.88411 0.00001 0.00000 0.00058 0.00058 -0.88353 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.009589 0.001800 NO RMS Displacement 0.002304 0.001200 NO Predicted change in Energy=-1.774586D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.884858 -1.021704 0.184637 2 6 0 1.622167 -1.390096 0.644399 3 6 0 0.532148 -0.502619 0.549357 4 6 0 0.730019 0.767797 -0.016739 5 6 0 2.007877 1.129034 -0.479574 6 6 0 3.080113 0.244497 -0.379596 7 1 0 -0.810455 -0.806158 2.183261 8 1 0 3.718204 -1.718123 0.262167 9 1 0 1.476142 -2.377310 1.079875 10 6 0 -0.783323 -0.955446 1.084086 11 6 0 -0.367075 1.782004 -0.199786 12 1 0 2.162662 2.111968 -0.924157 13 1 0 4.064546 0.535608 -0.740795 14 1 0 -0.623723 1.888486 -1.276452 15 8 0 -1.570566 1.492537 0.510477 16 16 0 -2.207572 -0.064385 0.376720 17 8 0 -2.307438 -0.439526 -1.034905 18 1 0 -0.926507 -2.041414 0.916124 19 1 0 -0.084849 2.774813 0.211602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393371 0.000000 3 C 2.436742 1.408825 0.000000 4 C 2.808237 2.426836 1.404839 0.000000 5 C 2.415770 2.785337 2.428737 1.406282 0.000000 6 C 1.399910 2.417863 2.813052 2.434841 1.393590 7 H 4.206697 2.937130 2.136436 3.112940 4.333434 8 H 1.088796 2.155707 3.422116 3.897029 3.403190 9 H 2.150256 1.088832 2.164957 3.413350 3.874154 10 C 3.777427 2.483672 1.490454 2.543931 3.818493 11 C 4.310874 3.838222 2.566967 1.505237 2.478921 12 H 3.401601 3.875171 3.415536 2.163948 1.089850 13 H 2.161784 3.404748 3.901312 3.420122 2.156450 14 H 4.786870 4.413931 3.222887 2.162276 2.852561 15 O 5.126245 4.303609 2.898891 2.468987 3.730629 16 S 5.185190 4.061534 2.779914 3.078437 4.464023 17 O 5.365272 4.377835 3.252248 3.423512 4.625010 18 H 4.012653 2.644578 2.151763 3.392046 4.539859 19 H 4.820107 4.521911 3.352062 2.178133 2.750603 6 7 8 9 10 6 C 0.000000 7 H 4.775838 0.000000 8 H 2.161225 5.003103 0.000000 9 H 3.402448 2.985717 2.475887 0.000000 10 C 4.302135 1.109598 4.639071 2.669625 0.000000 11 C 3.778805 3.545995 5.399426 4.725979 3.052085 12 H 2.150747 5.197204 4.300776 4.963978 4.703286 13 H 1.088264 5.840897 2.491022 4.301136 5.390294 14 H 4.150356 4.389258 5.850411 5.306480 3.699400 15 O 4.896801 2.942784 6.192018 4.958061 2.634654 16 S 5.350424 2.401198 6.153275 4.406109 1.822866 17 O 5.470194 3.568188 6.294884 4.747923 2.660681 18 H 4.791376 1.773404 4.701651 2.431536 1.108170 19 H 4.094997 4.151782 5.886616 5.452977 3.894088 11 12 13 14 15 11 C 0.000000 12 H 2.652011 0.000000 13 H 4.635241 2.477033 0.000000 14 H 1.111943 2.817445 4.908876 0.000000 15 O 1.427114 4.047081 5.851144 2.060680 0.000000 16 S 2.670007 5.052498 6.399085 3.009196 1.687505 17 O 3.065555 5.148221 6.452872 2.883207 2.581483 18 H 4.022032 5.493649 5.856367 4.510341 3.614993 19 H 1.111108 2.603962 4.810257 1.813910 1.985173 16 17 18 19 16 S 0.000000 17 O 1.464032 0.000000 18 H 2.416759 2.877416 0.000000 19 H 3.548839 4.101909 4.939714 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 -2.958286 -0.860117 0.128786 2 6 0 -1.719080 -1.443549 -0.127064 3 6 0 -0.559194 -0.652486 -0.243993 4 6 0 -0.662680 0.741130 -0.100124 5 6 0 -1.917706 1.319830 0.159967 6 6 0 -3.059478 0.528736 0.272300 7 1 0 0.801183 -1.539179 -1.632340 8 1 0 -3.846462 -1.483404 0.218962 9 1 0 -1.646502 -2.524576 -0.235081 10 6 0 0.727492 -1.342882 -0.542732 11 6 0 0.512617 1.678875 -0.171197 12 1 0 -1.999659 2.400224 0.277455 13 1 0 -4.025344 0.988144 0.473212 14 1 0 0.744498 2.090142 0.835534 15 8 0 1.707432 1.098156 -0.692578 16 16 0 2.201744 -0.385899 -0.059404 17 8 0 2.225231 -0.317856 1.402858 18 1 0 0.770151 -2.332976 -0.046816 19 1 0 0.330834 2.516384 -0.878370 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1489125 0.7369173 0.6156204 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 343.1234431497 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Endo\Ex3_Endoprod_GS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000122 -0.000135 -0.000037 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780081851769E-01 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9977 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 -0.000038326 -0.000039554 0.000031519 2 6 0.000068463 -0.000009876 -0.000011855 3 6 -0.000018332 0.000033641 -0.000013650 4 6 -0.000032270 -0.000047244 0.000015456 5 6 0.000058465 0.000004900 -0.000008847 6 6 -0.000022336 0.000053872 -0.000020250 7 1 0.000005430 0.000006213 -0.000007632 8 1 0.000005137 0.000003441 -0.000005921 9 1 -0.000011385 -0.000001174 -0.000004109 10 6 0.000017021 -0.000014715 0.000025803 11 6 0.000007481 0.000038162 -0.000005599 12 1 -0.000006117 -0.000002162 0.000005390 13 1 0.000002941 -0.000006448 0.000006182 14 1 -0.000000130 -0.000014734 0.000008538 15 8 -0.000032770 -0.000057340 -0.000020545 16 16 0.000002381 0.000052452 -0.000026474 17 8 0.000004214 0.000009438 0.000035776 18 1 -0.000010297 0.000005390 -0.000005292 19 1 0.000000430 -0.000014262 0.000001510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068463 RMS 0.000024766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059010 RMS 0.000011706 Search for a local minimum. Step number 17 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 DE= -2.27D-07 DEPred=-1.77D-07 R= 1.28D+00 Trust test= 1.28D+00 RLast= 1.66D-02 DXMaxT set to 7.37D-01 ITU= 0 1 1 1 1 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00037 0.00276 0.01119 0.01612 0.01783 Eigenvalues --- 0.01984 0.02079 0.02118 0.02122 0.02134 Eigenvalues --- 0.02489 0.04345 0.05204 0.06001 0.06565 Eigenvalues --- 0.07001 0.10120 0.10945 0.11466 0.12017 Eigenvalues --- 0.12709 0.15896 0.16001 0.16003 0.16035 Eigenvalues --- 0.19650 0.21350 0.22000 0.22199 0.22673 Eigenvalues --- 0.23303 0.24603 0.29425 0.32248 0.32697 Eigenvalues --- 0.32837 0.33218 0.34180 0.34875 0.34931 Eigenvalues --- 0.34997 0.35049 0.37311 0.38233 0.41625 Eigenvalues --- 0.43015 0.43959 0.45864 0.46254 0.59888 Eigenvalues --- 0.90856 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.96307712D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.37770 -0.31953 -0.18350 0.14017 -0.01483 Iteration 1 RMS(Cart)= 0.00038890 RMS(Int)= 0.00000310 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000310 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63309 -0.00003 -0.00011 -0.00003 -0.00013 2.63296 R2 2.64545 0.00004 0.00002 0.00010 0.00012 2.64557 R3 2.05753 0.00000 -0.00001 0.00001 0.00001 2.05753 R4 2.66229 0.00003 0.00001 0.00011 0.00012 2.66242 R5 2.05759 0.00000 -0.00001 0.00001 0.00000 2.05760 R6 2.65476 -0.00002 -0.00012 -0.00001 -0.00013 2.65463 R7 2.81655 0.00001 -0.00009 0.00002 -0.00007 2.81648 R8 2.65749 0.00003 0.00004 0.00010 0.00015 2.65763 R9 2.84449 0.00001 0.00003 0.00003 0.00006 2.84455 R10 2.63350 -0.00003 -0.00009 -0.00002 -0.00011 2.63339 R11 2.05952 -0.00001 -0.00001 -0.00001 -0.00002 2.05950 R12 2.05652 0.00000 -0.00001 0.00001 -0.00001 2.05652 R13 2.09684 -0.00001 -0.00001 -0.00004 -0.00005 2.09679 R14 3.44472 0.00002 0.00011 0.00009 0.00020 3.44492 R15 2.09414 0.00000 -0.00001 -0.00001 -0.00002 2.09412 R16 2.10127 -0.00001 -0.00005 0.00000 -0.00006 2.10121 R17 2.69686 0.00000 0.00007 0.00002 0.00009 2.69695 R18 2.09969 -0.00001 0.00000 -0.00004 -0.00004 2.09965 R19 3.18892 -0.00006 -0.00013 -0.00024 -0.00037 3.18855 R20 2.76662 -0.00004 -0.00004 -0.00003 -0.00007 2.76655 A1 2.09269 0.00000 0.00001 0.00000 0.00001 2.09270 A2 2.09554 0.00001 0.00002 0.00006 0.00007 2.09562 A3 2.09495 -0.00001 -0.00003 -0.00006 -0.00009 2.09486 A4 2.10870 0.00000 0.00001 0.00000 0.00000 2.10870 A5 2.08658 0.00001 0.00005 0.00007 0.00011 2.08669 A6 2.08790 -0.00001 -0.00005 -0.00006 -0.00011 2.08779 A7 2.08045 0.00000 -0.00002 0.00000 -0.00002 2.08043 A8 2.05701 0.00001 -0.00001 0.00002 0.00000 2.05701 A9 2.14555 -0.00001 0.00003 -0.00003 0.00001 2.14557 A10 2.08622 0.00001 0.00004 0.00000 0.00003 2.08625 A11 2.15995 0.00000 0.00008 0.00004 0.00013 2.16008 A12 2.03666 -0.00001 -0.00012 -0.00004 -0.00016 2.03649 A13 2.10888 -0.00001 -0.00003 -0.00001 -0.00003 2.10884 A14 2.08862 0.00000 -0.00001 -0.00004 -0.00005 2.08857 A15 2.08569 0.00001 0.00004 0.00005 0.00008 2.08577 A16 2.08943 0.00000 -0.00001 0.00001 0.00000 2.08944 A17 2.09658 -0.00001 -0.00002 -0.00007 -0.00009 2.09650 A18 2.09717 0.00001 0.00003 0.00006 0.00009 2.09725 A19 1.91357 -0.00001 0.00002 -0.00003 -0.00001 1.91356 A20 1.98434 0.00000 -0.00002 0.00000 -0.00001 1.98434 A21 1.93627 0.00001 0.00003 0.00004 0.00007 1.93634 A22 1.87500 0.00000 -0.00003 0.00004 0.00001 1.87501 A23 1.85337 0.00000 0.00013 0.00004 0.00017 1.85354 A24 1.89575 -0.00001 -0.00012 -0.00009 -0.00022 1.89553 A25 1.92890 -0.00001 -0.00003 -0.00002 -0.00005 1.92885 A26 2.00144 0.00000 -0.00014 0.00016 0.00003 2.00146 A27 1.95184 0.00000 0.00000 -0.00004 -0.00005 1.95179 A28 1.88250 0.00000 0.00000 -0.00012 -0.00012 1.88238 A29 1.90876 0.00001 0.00017 0.00007 0.00023 1.90899 A30 1.78357 0.00000 0.00002 -0.00004 -0.00002 1.78355 A31 2.05559 0.00001 -0.00002 0.00032 0.00031 2.05590 A32 1.69643 0.00000 0.00011 0.00015 0.00027 1.69670 A33 1.87780 -0.00001 -0.00015 -0.00005 -0.00020 1.87760 A34 1.91621 0.00000 0.00009 0.00008 0.00016 1.91637 D1 0.00024 0.00000 0.00002 0.00003 0.00005 0.00029 D2 3.13881 0.00000 0.00003 -0.00004 -0.00001 3.13880 D3 -3.13925 0.00000 -0.00001 0.00005 0.00004 -3.13921 D4 -0.00068 0.00000 0.00000 -0.00002 -0.00002 -0.00069 D5 -0.00156 0.00000 -0.00010 -0.00006 -0.00016 -0.00172 D6 -3.14048 0.00000 -0.00009 -0.00007 -0.00017 -3.14064 D7 3.13793 0.00000 -0.00007 -0.00008 -0.00015 3.13777 D8 -0.00099 0.00000 -0.00006 -0.00009 -0.00016 -0.00114 D9 -0.00060 0.00001 0.00011 0.00011 0.00022 -0.00038 D10 -3.12270 0.00001 0.00014 0.00022 0.00037 -3.12233 D11 -3.13918 0.00000 0.00010 0.00018 0.00029 -3.13889 D12 0.02192 0.00001 0.00014 0.00030 0.00043 0.02235 D13 0.00227 -0.00001 -0.00017 -0.00022 -0.00039 0.00189 D14 3.11410 -0.00001 -0.00047 0.00003 -0.00044 3.11366 D15 3.12332 -0.00001 -0.00020 -0.00034 -0.00054 3.12279 D16 -0.04803 -0.00001 -0.00050 -0.00009 -0.00059 -0.04862 D17 1.42592 0.00000 -0.00006 0.00013 0.00006 1.42599 D18 -2.75833 0.00000 -0.00010 0.00016 0.00006 -2.75826 D19 -0.61562 -0.00001 -0.00025 0.00007 -0.00017 -0.61579 D20 -1.69539 0.00000 -0.00003 0.00024 0.00021 -1.69518 D21 0.40354 0.00000 -0.00006 0.00028 0.00022 0.40376 D22 2.54626 0.00000 -0.00021 0.00019 -0.00002 2.54623 D23 -0.00365 0.00000 0.00009 0.00019 0.00028 -0.00336 D24 3.13571 0.00000 0.00017 0.00007 0.00023 3.13594 D25 -3.11754 0.00000 0.00037 -0.00004 0.00032 -3.11722 D26 0.02182 0.00000 0.00044 -0.00017 0.00027 0.02209 D27 -1.89698 0.00000 0.00078 -0.00051 0.00027 -1.89671 D28 0.23511 0.00000 0.00066 -0.00057 0.00009 0.23520 D29 2.25527 0.00000 0.00059 -0.00055 0.00004 2.25531 D30 1.21562 0.00001 0.00049 -0.00027 0.00022 1.21585 D31 -2.93547 0.00000 0.00037 -0.00033 0.00004 -2.93543 D32 -0.91531 0.00000 0.00030 -0.00031 -0.00001 -0.91532 D33 0.00329 0.00000 0.00004 -0.00005 -0.00001 0.00328 D34 -3.14099 0.00000 0.00003 -0.00004 0.00000 -3.14099 D35 -3.13607 0.00000 -0.00003 0.00008 0.00004 -3.13603 D36 0.00284 0.00000 -0.00004 0.00009 0.00005 0.00289 D37 -0.79624 0.00000 0.00030 0.00005 0.00035 -0.79590 D38 1.18395 0.00000 0.00040 0.00018 0.00057 1.18452 D39 1.32432 0.00000 0.00029 0.00004 0.00033 1.32465 D40 -2.97867 0.00000 0.00039 0.00017 0.00056 -2.97811 D41 -2.96105 0.00000 0.00037 0.00006 0.00043 -2.96063 D42 -0.98086 0.00000 0.00046 0.00019 0.00066 -0.98021 D43 -0.84867 0.00001 -0.00030 0.00091 0.00060 -0.84807 D44 1.30840 -0.00001 -0.00044 0.00089 0.00046 1.30886 D45 -2.96392 0.00001 -0.00024 0.00090 0.00066 -2.96326 D46 1.06538 -0.00001 -0.00011 -0.00065 -0.00075 1.06462 D47 -0.88353 0.00000 -0.00002 -0.00068 -0.00070 -0.88423 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001309 0.001800 YES RMS Displacement 0.000389 0.001200 YES Predicted change in Energy=-5.905209D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3934 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3999 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0888 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4088 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0888 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4048 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4905 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4063 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5052 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3936 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0898 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0883 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1096 -DE/DX = 0.0 ! ! R14 R(10,16) 1.8229 -DE/DX = 0.0 ! ! R15 R(10,18) 1.1082 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1119 -DE/DX = 0.0 ! ! R17 R(11,15) 1.4271 -DE/DX = 0.0 ! ! R18 R(11,19) 1.1111 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6875 -DE/DX = -0.0001 ! ! R20 R(16,17) 1.464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9024 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.0659 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.0316 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8195 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.5522 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.6281 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.2009 -DE/DX = 0.0 ! ! A8 A(2,3,10) 117.858 -DE/DX = 0.0 ! ! A9 A(4,3,10) 122.9311 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.5316 -DE/DX = 0.0 ! ! A11 A(3,4,11) 123.7561 -DE/DX = 0.0 ! ! A12 A(5,4,11) 116.6918 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8297 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.6689 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.5013 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7157 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.1254 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.1587 -DE/DX = 0.0 ! ! A19 A(3,10,7) 109.6397 -DE/DX = 0.0 ! ! A20 A(3,10,16) 113.6945 -DE/DX = 0.0 ! ! A21 A(3,10,18) 110.9401 -DE/DX = 0.0 ! ! A22 A(7,10,16) 107.4296 -DE/DX = 0.0 ! ! A23 A(7,10,18) 106.1904 -DE/DX = 0.0 ! ! A24 A(16,10,18) 108.6183 -DE/DX = 0.0 ! ! A25 A(4,11,14) 110.5178 -DE/DX = 0.0 ! ! A26 A(4,11,15) 114.674 -DE/DX = 0.0 ! ! A27 A(4,11,19) 111.8323 -DE/DX = 0.0 ! ! A28 A(14,11,15) 107.8594 -DE/DX = 0.0 ! ! A29 A(14,11,19) 109.3638 -DE/DX = 0.0 ! ! A30 A(15,11,19) 102.1909 -DE/DX = 0.0 ! ! A31 A(11,15,16) 117.7764 -DE/DX = 0.0 ! ! A32 A(10,16,15) 97.1983 -DE/DX = 0.0 ! ! A33 A(10,16,17) 107.5899 -DE/DX = 0.0 ! ! A34 A(15,16,17) 109.7907 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0137 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.8408 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.8658 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0387 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0896 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.936 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7899 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.0565 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0345 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -178.9173 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.8615 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 1.2557 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.1301 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 178.4246 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 178.9532 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -2.7522 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 81.6994 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) -158.0406 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) -35.2723 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -97.1387 -DE/DX = 0.0 ! ! D21 D(4,3,10,16) 23.1214 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) 145.8897 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.2089 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.6629 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -178.6219 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 1.2499 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -108.689 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) 13.4707 -DE/DX = 0.0 ! ! D29 D(3,4,11,19) 129.2172 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 69.6501 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) -168.1901 -DE/DX = 0.0 ! ! D32 D(5,4,11,19) -52.4436 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.1882 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -179.9654 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.6838 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.1626 -DE/DX = 0.0 ! ! D37 D(3,10,16,15) -45.6213 -DE/DX = 0.0 ! ! D38 D(3,10,16,17) 67.8353 -DE/DX = 0.0 ! ! D39 D(7,10,16,15) 75.8779 -DE/DX = 0.0 ! ! D40 D(7,10,16,17) -170.6655 -DE/DX = 0.0 ! ! D41 D(18,10,16,15) -169.6559 -DE/DX = 0.0 ! ! D42 D(18,10,16,17) -56.1994 -DE/DX = 0.0 ! ! D43 D(4,11,15,16) -48.6254 -DE/DX = 0.0 ! ! D44 D(14,11,15,16) 74.9659 -DE/DX = 0.0 ! ! D45 D(19,11,15,16) -169.8202 -DE/DX = 0.0 ! ! D46 D(11,15,16,10) 61.0416 -DE/DX = 0.0 ! ! D47 D(11,15,16,17) -50.6228 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.884858 -1.021704 0.184637 2 6 0 1.622167 -1.390096 0.644399 3 6 0 0.532148 -0.502619 0.549357 4 6 0 0.730019 0.767797 -0.016739 5 6 0 2.007877 1.129034 -0.479574 6 6 0 3.080113 0.244497 -0.379596 7 1 0 -0.810455 -0.806158 2.183261 8 1 0 3.718204 -1.718123 0.262167 9 1 0 1.476142 -2.377310 1.079875 10 6 0 -0.783323 -0.955446 1.084086 11 6 0 -0.367075 1.782004 -0.199786 12 1 0 2.162662 2.111968 -0.924157 13 1 0 4.064546 0.535608 -0.740795 14 1 0 -0.623723 1.888486 -1.276452 15 8 0 -1.570566 1.492537 0.510477 16 16 0 -2.207572 -0.064385 0.376720 17 8 0 -2.307438 -0.439526 -1.034905 18 1 0 -0.926507 -2.041414 0.916124 19 1 0 -0.084849 2.774813 0.211602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393371 0.000000 3 C 2.436742 1.408825 0.000000 4 C 2.808237 2.426836 1.404839 0.000000 5 C 2.415770 2.785337 2.428737 1.406282 0.000000 6 C 1.399910 2.417863 2.813052 2.434841 1.393590 7 H 4.206697 2.937130 2.136436 3.112940 4.333434 8 H 1.088796 2.155707 3.422116 3.897029 3.403190 9 H 2.150256 1.088832 2.164957 3.413350 3.874154 10 C 3.777427 2.483672 1.490454 2.543931 3.818493 11 C 4.310874 3.838222 2.566967 1.505237 2.478921 12 H 3.401601 3.875171 3.415536 2.163948 1.089850 13 H 2.161784 3.404748 3.901312 3.420122 2.156450 14 H 4.786870 4.413931 3.222887 2.162276 2.852561 15 O 5.126245 4.303609 2.898891 2.468987 3.730629 16 S 5.185190 4.061534 2.779914 3.078437 4.464023 17 O 5.365272 4.377835 3.252248 3.423512 4.625010 18 H 4.012653 2.644578 2.151763 3.392046 4.539859 19 H 4.820107 4.521911 3.352062 2.178133 2.750603 6 7 8 9 10 6 C 0.000000 7 H 4.775838 0.000000 8 H 2.161225 5.003103 0.000000 9 H 3.402448 2.985717 2.475887 0.000000 10 C 4.302135 1.109598 4.639071 2.669625 0.000000 11 C 3.778805 3.545995 5.399426 4.725979 3.052085 12 H 2.150747 5.197204 4.300776 4.963978 4.703286 13 H 1.088264 5.840897 2.491022 4.301136 5.390294 14 H 4.150356 4.389258 5.850411 5.306480 3.699400 15 O 4.896801 2.942784 6.192018 4.958061 2.634654 16 S 5.350424 2.401198 6.153275 4.406109 1.822866 17 O 5.470194 3.568188 6.294884 4.747923 2.660681 18 H 4.791376 1.773404 4.701651 2.431536 1.108170 19 H 4.094997 4.151782 5.886616 5.452977 3.894088 11 12 13 14 15 11 C 0.000000 12 H 2.652011 0.000000 13 H 4.635241 2.477033 0.000000 14 H 1.111943 2.817445 4.908876 0.000000 15 O 1.427114 4.047081 5.851144 2.060680 0.000000 16 S 2.670007 5.052498 6.399085 3.009196 1.687505 17 O 3.065555 5.148221 6.452872 2.883207 2.581483 18 H 4.022032 5.493649 5.856367 4.510341 3.614993 19 H 1.111108 2.603962 4.810257 1.813910 1.985173 16 17 18 19 16 S 0.000000 17 O 1.464032 0.000000 18 H 2.416759 2.877416 0.000000 19 H 3.548839 4.101909 4.939714 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 -2.958286 -0.860117 0.128786 2 6 0 -1.719080 -1.443549 -0.127064 3 6 0 -0.559194 -0.652486 -0.243993 4 6 0 -0.662680 0.741130 -0.100124 5 6 0 -1.917706 1.319830 0.159967 6 6 0 -3.059478 0.528736 0.272300 7 1 0 0.801183 -1.539179 -1.632340 8 1 0 -3.846462 -1.483404 0.218962 9 1 0 -1.646502 -2.524576 -0.235081 10 6 0 0.727492 -1.342882 -0.542732 11 6 0 0.512617 1.678875 -0.171197 12 1 0 -1.999659 2.400224 0.277455 13 1 0 -4.025344 0.988144 0.473212 14 1 0 0.744498 2.090142 0.835534 15 8 0 1.707432 1.098156 -0.692578 16 16 0 2.201744 -0.385899 -0.059404 17 8 0 2.225231 -0.317856 1.402858 18 1 0 0.770151 -2.332976 -0.046816 19 1 0 0.330834 2.516384 -0.878370 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1489125 0.7369173 0.6156204 ********************************************************************** 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 -- -1.16459 -1.10357 -1.06581 -1.00319 -0.98078 Alpha occ. eigenvalues -- -0.92039 -0.86107 -0.81016 -0.78517 -0.70605 Alpha occ. eigenvalues -- -0.64943 -0.61640 -0.59019 -0.58772 -0.57235 Alpha occ. eigenvalues -- -0.54547 -0.53534 -0.52653 -0.51516 -0.48780 Alpha occ. eigenvalues -- -0.47458 -0.46802 -0.45091 -0.44571 -0.40966 Alpha occ. eigenvalues -- -0.39666 -0.35901 -0.34801 -0.32891 Alpha virt. eigenvalues -- 0.00405 0.00550 0.01026 0.02674 0.04945 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12331 0.13721 0.16165 Alpha virt. eigenvalues -- 0.17056 0.17444 0.17826 0.18007 0.18553 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20221 0.20675 0.20926 Alpha virt. eigenvalues -- 0.21084 0.21692 0.22033 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22871 0.23395 0.26673 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16459 -1.10357 -1.06581 -1.00319 -0.98078 1 1 C 1S 0.02550 0.32917 -0.16873 -0.08306 0.39497 2 1PX 0.01645 0.10608 -0.03763 0.05663 0.02483 3 1PY 0.00578 0.07175 -0.02726 -0.10689 0.01218 4 1PZ -0.00192 -0.01117 0.00358 -0.01930 -0.00330 5 2 C 1S 0.05639 0.33992 -0.14654 0.22392 0.23062 6 1PX 0.02785 -0.00073 0.02544 0.14499 -0.14621 7 1PY 0.02135 0.12817 -0.03649 -0.00817 0.01163 8 1PZ -0.00119 0.01069 -0.00839 -0.02595 0.02452 9 3 C 1S 0.15952 0.36005 -0.04324 0.37756 -0.14113 10 1PX 0.05298 -0.10720 0.06752 0.08010 -0.09554 11 1PY 0.01736 0.05702 0.05009 -0.14395 -0.13095 12 1PZ 0.00123 0.01812 -0.01157 -0.03324 0.00311 13 4 C 1S 0.13481 0.37696 0.08395 -0.08717 -0.40046 14 1PX 0.04686 -0.08877 0.12519 0.08307 -0.03689 15 1PY -0.02767 -0.06022 0.06364 -0.18454 -0.07268 16 1PZ -0.00421 0.00775 -0.01766 -0.03345 -0.00509 17 5 C 1S 0.04280 0.35052 -0.06842 -0.31485 -0.17528 18 1PX 0.02223 0.02264 0.05806 0.03069 -0.18253 19 1PY -0.01753 -0.12443 0.04705 0.02036 -0.03974 20 1PZ -0.00426 -0.01581 -0.00583 -0.00339 0.02527 21 6 C 1S 0.02333 0.33003 -0.15136 -0.27938 0.21819 22 1PX 0.01520 0.11703 -0.02937 -0.05481 -0.04731 23 1PY -0.00478 -0.05083 0.03496 -0.03726 -0.14182 24 1PZ -0.00272 -0.02396 0.00790 0.00547 -0.00564 25 7 H 1S 0.07418 0.03833 0.00241 0.19831 -0.03804 26 8 H 1S 0.00508 0.09404 -0.05571 -0.03071 0.16654 27 9 H 1S 0.01986 0.09968 -0.04913 0.11595 0.09272 28 10 C 1S 0.22078 0.08678 -0.01500 0.45342 -0.10455 29 1PX 0.04335 -0.08734 -0.00321 -0.09112 0.03330 30 1PY 0.07363 0.02217 0.02647 0.01804 -0.02466 31 1PZ 0.04479 -0.00093 -0.02279 0.00230 -0.01043 32 11 C 1S 0.15986 0.14885 0.36716 -0.17337 -0.25601 33 1PX 0.05354 -0.05723 0.13868 0.00997 0.20528 34 1PY -0.07907 -0.04145 -0.08331 -0.02403 -0.00153 35 1PZ -0.00716 -0.00311 -0.06331 -0.00163 -0.04574 36 12 H 1S 0.01293 0.10546 -0.00931 -0.13634 -0.09347 37 13 H 1S 0.00438 0.09410 -0.04933 -0.11146 0.08984 38 14 H 1S 0.06374 0.05317 0.13148 -0.08095 -0.11097 39 15 O 1S 0.31765 0.03098 0.63193 -0.07069 0.41990 40 1PX -0.04865 -0.05267 -0.17324 0.04221 0.06523 41 1PY -0.10230 0.02504 0.02525 -0.06978 -0.07049 42 1PZ 0.11098 -0.00211 0.09470 -0.03231 0.02653 43 16 S 1S 0.57487 -0.13889 -0.09922 0.05088 0.06379 44 1PX -0.13584 -0.02081 -0.06349 -0.10848 0.00647 45 1PY 0.07384 -0.00686 0.12788 -0.07549 0.11851 46 1PZ 0.20559 -0.10460 -0.20840 -0.14422 -0.06388 47 1D 0 0.05185 -0.02763 -0.05176 -0.03489 -0.00939 48 1D+1 0.01471 -0.00182 0.00189 0.00672 0.00254 49 1D-1 -0.00289 0.00008 -0.01012 -0.00021 -0.01586 50 1D+2 -0.00665 0.00362 -0.00976 0.00605 -0.01814 51 1D-2 -0.00047 -0.00047 -0.01509 0.01484 -0.01172 52 17 O 1S 0.47690 -0.21006 -0.35816 -0.24806 -0.06449 53 1PX -0.03152 -0.00183 -0.00814 -0.01972 0.00556 54 1PY -0.00285 0.00502 0.03232 -0.01370 0.02037 55 1PZ -0.27573 0.09664 0.13303 0.05799 0.00455 56 18 H 1S 0.08060 0.03207 -0.02511 0.19627 -0.03724 57 19 H 1S 0.04354 0.05946 0.13822 -0.08630 -0.11706 6 7 8 9 10 O O O O O Eigenvalues -- -0.92039 -0.86107 -0.81016 -0.78517 -0.70605 1 1 C 1S 0.15406 0.27756 0.24143 -0.07823 0.20996 2 1PX 0.10784 -0.12862 -0.00812 0.17035 -0.08509 3 1PY -0.17456 0.04804 -0.11570 -0.22940 -0.11942 4 1PZ -0.03359 0.02524 -0.00837 -0.04838 -0.00198 5 2 C 1S 0.35182 -0.09060 -0.01113 0.33025 -0.15382 6 1PX -0.04389 -0.14615 -0.23183 -0.05532 -0.21923 7 1PY 0.00385 -0.06532 0.01942 -0.17906 -0.00438 8 1PZ 0.00774 0.01799 0.04305 -0.00653 0.02356 9 3 C 1S 0.09537 -0.20256 -0.15154 -0.24704 -0.13560 10 1PX -0.15681 0.17943 -0.01739 -0.10863 0.12457 11 1PY -0.02399 -0.10225 0.20925 -0.26024 0.11072 12 1PZ 0.02590 -0.03971 0.03569 -0.00276 -0.04633 13 4 C 1S 0.03941 -0.16116 0.23354 -0.15099 0.17309 14 1PX 0.12418 0.18619 0.04455 -0.16048 -0.14667 15 1PY -0.01209 0.16723 0.06145 0.30388 0.07642 16 1PZ -0.02033 -0.01275 0.01566 0.05688 -0.00946 17 5 C 1S -0.30928 -0.14328 -0.11099 0.32576 0.10954 18 1PX 0.13418 -0.09428 0.22512 0.03827 0.24276 19 1PY 0.01744 0.04459 -0.01658 0.17713 0.00781 20 1PZ -0.01982 0.02018 -0.03311 0.01076 -0.05331 21 6 C 1S -0.30406 0.20384 -0.20001 -0.18957 -0.19935 22 1PX -0.04539 -0.12799 -0.01357 0.14635 0.07434 23 1PY -0.14217 -0.12150 -0.18576 0.18240 -0.14813 24 1PZ -0.00553 0.00974 -0.01328 -0.00667 -0.03113 25 7 H 1S -0.13197 0.16029 -0.07216 0.05890 0.19157 26 8 H 1S 0.07435 0.17063 0.14996 -0.04160 0.18233 27 9 H 1S 0.15438 -0.00732 -0.02919 0.25348 -0.07620 28 10 C 1S -0.26769 0.31418 -0.13782 0.06766 0.23355 29 1PX -0.10374 0.08410 0.19905 0.10284 0.03271 30 1PY -0.01929 -0.06455 0.11169 -0.13229 -0.14149 31 1PZ 0.02039 -0.02001 0.01179 -0.01810 -0.11059 32 11 C 1S 0.26708 0.36172 0.00265 0.05394 -0.19460 33 1PX 0.02460 -0.00780 -0.20654 -0.02025 -0.03709 34 1PY 0.02917 0.09684 -0.06652 0.12564 -0.10102 35 1PZ -0.01281 0.00915 0.09365 0.02363 -0.12233 36 12 H 1S -0.13636 -0.03103 -0.07234 0.25042 0.03917 37 13 H 1S -0.14873 0.12883 -0.12968 -0.11676 -0.17513 38 14 H 1S 0.11726 0.17864 0.01138 0.06189 -0.18263 39 15 O 1S -0.05572 -0.26186 -0.17245 0.02043 0.22708 40 1PX -0.13402 -0.17673 0.12975 0.05776 0.00486 41 1PY 0.18874 0.14534 -0.27954 -0.01298 0.07392 42 1PZ 0.02176 0.01941 0.03768 0.00464 -0.16499 43 16 S 1S -0.23119 0.01717 0.36665 0.12661 -0.27000 44 1PX 0.10944 -0.07918 -0.05870 0.00423 -0.01588 45 1PY 0.01024 -0.18419 0.05592 -0.02318 -0.07841 46 1PZ 0.17816 -0.00170 -0.13376 -0.03988 -0.01460 47 1D 0 0.03622 -0.00863 -0.02629 -0.00559 0.00675 48 1D+1 -0.01157 0.00261 0.00681 0.00199 0.00783 49 1D-1 0.01088 0.02524 -0.01425 -0.00083 -0.00016 50 1D+2 0.00787 0.02103 -0.01237 -0.00873 0.00272 51 1D-2 -0.01018 0.02357 -0.00515 0.00659 0.01475 52 17 O 1S 0.29074 -0.06051 -0.34088 -0.09743 0.30248 53 1PX 0.02055 -0.02327 -0.01834 0.00439 0.00855 54 1PY 0.00573 -0.03949 0.01433 -0.01011 -0.03442 55 1PZ -0.00462 0.00244 -0.09488 -0.03717 0.17970 56 18 H 1S -0.10375 0.16850 -0.11298 0.09993 0.15518 57 19 H 1S 0.12787 0.19484 -0.03882 0.07556 -0.08692 11 12 13 14 15 O O O O O Eigenvalues -- -0.64943 -0.61640 -0.59019 -0.58772 -0.57235 1 1 C 1S -0.03274 0.00302 0.07378 -0.14172 -0.09296 2 1PX 0.24331 0.02480 0.11978 0.30302 -0.07631 3 1PY 0.12545 0.26014 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57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.85236 37 13 H 1S 0.00000 0.85082 38 14 H 1S 0.00000 0.00000 0.85289 39 15 O 1S 0.00000 0.00000 0.00000 1.86818 40 1PX 0.00000 0.00000 0.00000 0.00000 1.47904 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 1.52062 42 1PZ 0.00000 1.70440 43 16 S 1S 0.00000 0.00000 1.83092 44 1PX 0.00000 0.00000 0.00000 1.04362 45 1PY 0.00000 0.00000 0.00000 0.00000 0.76799 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 0.78723 47 1D 0 0.00000 0.08238 48 1D+1 0.00000 0.00000 0.10890 49 1D-1 0.00000 0.00000 0.00000 0.10135 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.02244 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D-2 0.03930 52 17 O 1S 0.00000 1.88527 53 1PX 0.00000 0.00000 1.77376 54 1PY 0.00000 0.00000 0.00000 1.70570 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.32686 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.80710 57 19 H 1S 0.00000 0.84477 Gross orbital populations: 1 1 1 C 1S 1.10460 2 1PX 1.02899 3 1PY 1.00156 4 1PZ 0.98389 5 2 C 1S 1.10919 6 1PX 0.98328 7 1PY 1.07185 8 1PZ 1.03697 9 3 C 1S 1.07825 10 1PX 0.91968 11 1PY 0.93782 12 1PZ 0.96117 13 4 C 1S 1.10259 14 1PX 0.97858 15 1PY 0.98096 16 1PZ 1.03063 17 5 C 1S 1.10518 18 1PX 0.97016 19 1PY 1.06471 20 1PZ 1.00211 21 6 C 1S 1.10439 22 1PX 1.04546 23 1PY 0.99291 24 1PZ 1.01526 25 7 H 1S 0.80515 26 8 H 1S 0.85440 27 9 H 1S 0.84794 28 10 C 1S 1.13369 29 1PX 1.11262 30 1PY 1.16916 31 1PZ 1.19151 32 11 C 1S 1.09745 33 1PX 0.82955 34 1PY 0.99120 35 1PZ 1.10129 36 12 H 1S 0.85236 37 13 H 1S 0.85082 38 14 H 1S 0.85289 39 15 O 1S 1.86818 40 1PX 1.47904 41 1PY 1.52062 42 1PZ 1.70440 43 16 S 1S 1.83092 44 1PX 1.04362 45 1PY 0.76799 46 1PZ 0.78723 47 1D 0 0.08238 48 1D+1 0.10890 49 1D-1 0.10135 50 1D+2 0.02244 51 1D-2 0.03930 52 17 O 1S 1.88527 53 1PX 1.77376 54 1PY 1.70570 55 1PZ 1.32686 56 18 H 1S 0.80710 57 19 H 1S 0.84477 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119034 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201288 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896930 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092754 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142168 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158011 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.805152 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854405 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847935 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.606978 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.019477 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852356 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850818 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852890 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.572235 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.784116 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.691589 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.807098 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.844766 Mulliken charges: 1 1 C -0.119034 2 C -0.201288 3 C 0.103070 4 C -0.092754 5 C -0.142168 6 C -0.158011 7 H 0.194848 8 H 0.145595 9 H 0.152065 10 C -0.606978 11 C -0.019477 12 H 0.147644 13 H 0.149182 14 H 0.147110 15 O -0.572235 16 S 1.215884 17 O -0.691589 18 H 0.192902 19 H 0.155234 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026561 2 C -0.049223 3 C 0.103070 4 C -0.092754 5 C 0.005476 6 C -0.008830 10 C -0.219228 11 C 0.282867 15 O -0.572235 16 S 1.215884 17 O -0.691589 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4422 Y= -0.9274 Z= -2.6643 Tot= 3.1683 N-N= 3.431234431497D+02 E-N=-6.145779731125D+02 KE=-3.440769068391D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.164585 -0.938731 2 O -1.103574 -1.088997 3 O -1.065811 -0.917319 4 O -1.003195 -0.996262 5 O -0.980778 -0.942756 6 O -0.920395 -0.884438 7 O -0.861070 -0.837724 8 O -0.810155 -0.726946 9 O -0.785168 -0.775381 10 O -0.706046 -0.673638 11 O -0.649435 -0.581850 12 O -0.616400 -0.549609 13 O -0.590189 -0.545410 14 O -0.587719 -0.554702 15 O -0.572347 -0.572010 16 O -0.545467 -0.494894 17 O -0.535344 -0.463339 18 O -0.526526 -0.505353 19 O -0.515157 -0.451711 20 O -0.487797 -0.437053 21 O -0.474578 -0.430443 22 O -0.468024 -0.415079 23 O -0.450905 -0.407471 24 O -0.445707 -0.378482 25 O -0.409661 -0.292056 26 O -0.396659 -0.290022 27 O -0.359012 -0.392933 28 O -0.348010 -0.387054 29 O -0.328906 -0.272184 30 V 0.004053 -0.286047 31 V 0.005500 -0.279952 32 V 0.010261 -0.112223 33 V 0.026745 -0.144372 34 V 0.049450 -0.127088 35 V 0.090081 -0.244027 36 V 0.111623 -0.130463 37 V 0.123307 -0.211518 38 V 0.137213 -0.203392 39 V 0.161653 -0.226206 40 V 0.170560 -0.208459 41 V 0.174441 -0.172416 42 V 0.178261 -0.223511 43 V 0.180069 -0.225855 44 V 0.185533 -0.201710 45 V 0.192956 -0.249394 46 V 0.200423 -0.249355 47 V 0.202210 -0.236714 48 V 0.206750 -0.196388 49 V 0.209258 -0.238111 50 V 0.210840 -0.180767 51 V 0.216918 -0.144838 52 V 0.220325 -0.229987 53 V 0.222541 -0.228576 54 V 0.226302 -0.190804 55 V 0.228712 -0.123000 56 V 0.233952 -0.106311 57 V 0.266728 -0.032245 Total kinetic energy from orbitals=-3.440769068391D+01 1|1| IMPERIAL COLLEGE-CHWS-149|FOpt|RPM6|ZDO|C8H8O2S1|AMS1015|12-Feb-2 018|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=fu ll gfprint||Title Card Required||0,1|C,2.8848580277,-1.0217040455,0.18 46366616|C,1.6221669895,-1.3900957143,0.6443986073|C,0.5321484031,-0.5 026186938,0.5493573065|C,0.7300189006,0.7677966785,-0.0167392071|C,2.0 07877337,1.1290339922,-0.4795737392|C,3.0801133469,0.2444965369,-0.379 5956187|H,-0.8104551622,-0.8061582562,2.1832606287|H,3.718204121,-1.71 81231201,0.2621668615|H,1.4761419176,-2.3773100828,1.0798753299|C,-0.7 83323183,-0.9554457595,1.084086132|C,-0.3670752207,1.7820041778,-0.199 7860445|H,2.1626622005,2.1119680151,-0.9241572782|H,4.0645455523,0.535 6079925,-0.7407954707|H,-0.6237228959,1.8884858022,-1.2764523215|O,-1. 5705664245,1.4925372724,0.5104768466|S,-2.2075717986,-0.0643845501,0.3 767204161|O,-2.3074377354,-0.4395264614,-1.0349050165|H,-0.9265074602, -2.0414137585,0.9161235422|H,-0.0848489159,2.7748129746,0.211602364||V ersion=EM64W-G09RevD.01|State=1-A|HF=-0.0780082|RMSD=3.745e-009|RMSF=2 .477e-005|Dipole=0.5964772,-0.079181,1.0916796|PG=C01 [X(C8H8O2S1)]||@ AND HERE I AM, FOR ALL MY LORE, THE WRETCHED FOOL I WAS BEFORE. CALLED MASTER OF ARTS, AND DOCTOR TO BOOT, FOR TEN YEARS ALMOST I CONFUTE AND UP AND DOWN, WHEREVER IT GOES I DRAG MY STUDENTS BY THE NOSE -- AND SEE THAT FOR ALL OUR SCIENCE AND ART WE CAN KNOW NOTHING. IT BURNS MY HEART. -- FAUST Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 12 19:51:48 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Endo\Ex3_Endoprod_GS_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.8848580277,-1.0217040455,0.1846366616 C,0,1.6221669895,-1.3900957143,0.6443986073 C,0,0.5321484031,-0.5026186938,0.5493573065 C,0,0.7300189006,0.7677966785,-0.0167392071 C,0,2.007877337,1.1290339922,-0.4795737392 C,0,3.0801133469,0.2444965369,-0.3795956187 H,0,-0.8104551622,-0.8061582562,2.1832606287 H,0,3.718204121,-1.7181231201,0.2621668615 H,0,1.4761419176,-2.3773100828,1.0798753299 C,0,-0.783323183,-0.9554457595,1.084086132 C,0,-0.3670752207,1.7820041778,-0.1997860445 H,0,2.1626622005,2.1119680151,-0.9241572782 H,0,4.0645455523,0.5356079925,-0.7407954707 H,0,-0.6237228959,1.8884858022,-1.2764523215 O,0,-1.5705664245,1.4925372724,0.5104768466 S,0,-2.2075717986,-0.0643845501,0.3767204161 O,0,-2.3074377354,-0.4395264614,-1.0349050165 H,0,-0.9265074602,-2.0414137585,0.9161235422 H,0,-0.0848489159,2.7748129746,0.211602364 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3934 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3999 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0888 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4088 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0888 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4048 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4905 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4063 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.5052 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3936 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0898 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0883 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1096 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.8229 calculate D2E/DX2 analytically ! ! R15 R(10,18) 1.1082 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.1119 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.4271 calculate D2E/DX2 analytically ! ! R18 R(11,19) 1.1111 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.6875 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.464 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9024 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.0659 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.0316 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.8195 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.5522 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.6281 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.2009 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 117.858 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 122.9311 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.5316 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 123.7561 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 116.6918 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.8297 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.6689 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.5013 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.7157 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.1254 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.1587 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 109.6397 calculate D2E/DX2 analytically ! ! A20 A(3,10,16) 113.6945 calculate D2E/DX2 analytically ! ! A21 A(3,10,18) 110.9401 calculate D2E/DX2 analytically ! ! A22 A(7,10,16) 107.4296 calculate D2E/DX2 analytically ! ! A23 A(7,10,18) 106.1904 calculate D2E/DX2 analytically ! ! A24 A(16,10,18) 108.6183 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 110.5178 calculate D2E/DX2 analytically ! ! A26 A(4,11,15) 114.674 calculate D2E/DX2 analytically ! ! A27 A(4,11,19) 111.8323 calculate D2E/DX2 analytically ! ! A28 A(14,11,15) 107.8594 calculate D2E/DX2 analytically ! ! A29 A(14,11,19) 109.3638 calculate D2E/DX2 analytically ! ! A30 A(15,11,19) 102.1909 calculate D2E/DX2 analytically ! ! A31 A(11,15,16) 117.7764 calculate D2E/DX2 analytically ! ! A32 A(10,16,15) 97.1983 calculate D2E/DX2 analytically ! ! A33 A(10,16,17) 107.5899 calculate D2E/DX2 analytically ! ! A34 A(15,16,17) 109.7907 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0137 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.8408 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.8658 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.0387 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0896 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.936 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.7899 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.0565 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0345 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -178.9173 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.8615 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 1.2557 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.1301 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 178.4246 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 178.9532 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -2.7522 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 81.6994 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,16) -158.0406 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,18) -35.2723 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -97.1387 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,16) 23.1214 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,18) 145.8897 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.2089 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 179.6629 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -178.6219 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 1.2499 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -108.689 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,15) 13.4707 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,19) 129.2172 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 69.6501 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,15) -168.1901 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,19) -52.4436 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.1882 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) -179.9654 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) -179.6838 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) 0.1626 calculate D2E/DX2 analytically ! ! D37 D(3,10,16,15) -45.6213 calculate D2E/DX2 analytically ! ! D38 D(3,10,16,17) 67.8353 calculate D2E/DX2 analytically ! ! D39 D(7,10,16,15) 75.8779 calculate D2E/DX2 analytically ! ! D40 D(7,10,16,17) -170.6655 calculate D2E/DX2 analytically ! ! D41 D(18,10,16,15) -169.6559 calculate D2E/DX2 analytically ! ! D42 D(18,10,16,17) -56.1994 calculate D2E/DX2 analytically ! ! D43 D(4,11,15,16) -48.6254 calculate D2E/DX2 analytically ! ! D44 D(14,11,15,16) 74.9659 calculate D2E/DX2 analytically ! ! D45 D(19,11,15,16) -169.8202 calculate D2E/DX2 analytically ! ! D46 D(11,15,16,10) 61.0416 calculate D2E/DX2 analytically ! ! D47 D(11,15,16,17) -50.6228 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 2.884858 -1.021704 0.184637 2 6 0 1.622167 -1.390096 0.644399 3 6 0 0.532148 -0.502619 0.549357 4 6 0 0.730019 0.767797 -0.016739 5 6 0 2.007877 1.129034 -0.479574 6 6 0 3.080113 0.244497 -0.379596 7 1 0 -0.810455 -0.806158 2.183261 8 1 0 3.718204 -1.718123 0.262167 9 1 0 1.476142 -2.377310 1.079875 10 6 0 -0.783323 -0.955446 1.084086 11 6 0 -0.367075 1.782004 -0.199786 12 1 0 2.162662 2.111968 -0.924157 13 1 0 4.064546 0.535608 -0.740795 14 1 0 -0.623723 1.888486 -1.276452 15 8 0 -1.570566 1.492537 0.510477 16 16 0 -2.207572 -0.064385 0.376720 17 8 0 -2.307438 -0.439526 -1.034905 18 1 0 -0.926507 -2.041414 0.916124 19 1 0 -0.084849 2.774813 0.211602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393371 0.000000 3 C 2.436742 1.408825 0.000000 4 C 2.808237 2.426836 1.404839 0.000000 5 C 2.415770 2.785337 2.428737 1.406282 0.000000 6 C 1.399910 2.417863 2.813052 2.434841 1.393590 7 H 4.206697 2.937130 2.136436 3.112940 4.333434 8 H 1.088796 2.155707 3.422116 3.897029 3.403190 9 H 2.150256 1.088832 2.164957 3.413350 3.874154 10 C 3.777427 2.483672 1.490454 2.543931 3.818493 11 C 4.310874 3.838222 2.566967 1.505237 2.478921 12 H 3.401601 3.875171 3.415536 2.163948 1.089850 13 H 2.161784 3.404748 3.901312 3.420122 2.156450 14 H 4.786870 4.413931 3.222887 2.162276 2.852561 15 O 5.126245 4.303609 2.898891 2.468987 3.730629 16 S 5.185190 4.061534 2.779914 3.078437 4.464023 17 O 5.365272 4.377835 3.252248 3.423512 4.625010 18 H 4.012653 2.644578 2.151763 3.392046 4.539859 19 H 4.820107 4.521911 3.352062 2.178133 2.750603 6 7 8 9 10 6 C 0.000000 7 H 4.775838 0.000000 8 H 2.161225 5.003103 0.000000 9 H 3.402448 2.985717 2.475887 0.000000 10 C 4.302135 1.109598 4.639071 2.669625 0.000000 11 C 3.778805 3.545995 5.399426 4.725979 3.052085 12 H 2.150747 5.197204 4.300776 4.963978 4.703286 13 H 1.088264 5.840897 2.491022 4.301136 5.390294 14 H 4.150356 4.389258 5.850411 5.306480 3.699400 15 O 4.896801 2.942784 6.192018 4.958061 2.634654 16 S 5.350424 2.401198 6.153275 4.406109 1.822866 17 O 5.470194 3.568188 6.294884 4.747923 2.660681 18 H 4.791376 1.773404 4.701651 2.431536 1.108170 19 H 4.094997 4.151782 5.886616 5.452977 3.894088 11 12 13 14 15 11 C 0.000000 12 H 2.652011 0.000000 13 H 4.635241 2.477033 0.000000 14 H 1.111943 2.817445 4.908876 0.000000 15 O 1.427114 4.047081 5.851144 2.060680 0.000000 16 S 2.670007 5.052498 6.399085 3.009196 1.687505 17 O 3.065555 5.148221 6.452872 2.883207 2.581483 18 H 4.022032 5.493649 5.856367 4.510341 3.614993 19 H 1.111108 2.603962 4.810257 1.813910 1.985173 16 17 18 19 16 S 0.000000 17 O 1.464032 0.000000 18 H 2.416759 2.877416 0.000000 19 H 3.548839 4.101909 4.939714 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 -2.958286 -0.860117 0.128786 2 6 0 -1.719080 -1.443549 -0.127064 3 6 0 -0.559194 -0.652486 -0.243993 4 6 0 -0.662680 0.741130 -0.100124 5 6 0 -1.917706 1.319830 0.159967 6 6 0 -3.059478 0.528736 0.272300 7 1 0 0.801183 -1.539179 -1.632340 8 1 0 -3.846462 -1.483404 0.218962 9 1 0 -1.646502 -2.524576 -0.235081 10 6 0 0.727492 -1.342882 -0.542732 11 6 0 0.512617 1.678875 -0.171197 12 1 0 -1.999659 2.400224 0.277455 13 1 0 -4.025344 0.988144 0.473212 14 1 0 0.744498 2.090142 0.835534 15 8 0 1.707432 1.098156 -0.692578 16 16 0 2.201744 -0.385899 -0.059404 17 8 0 2.225231 -0.317856 1.402858 18 1 0 0.770151 -2.332976 -0.046816 19 1 0 0.330834 2.516384 -0.878370 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1489125 0.7369173 0.6156204 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.590349622030 -1.625384850910 0.243370709028 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -3.248591085043 -2.727912147023 -0.240115700215 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.056724234172 -1.233019335461 -0.461079109360 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.252283630813 1.400533317208 -0.189206164770 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -3.623939147750 2.494116943347 0.302292897437 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -5.781575454309 0.999165457795 0.514572930813 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 H7 Shell 7 S 6 bf 25 - 25 1.514017135190 -2.908627378930 -3.084674822573 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 H8 Shell 8 S 6 bf 26 - 26 -7.268759630092 -2.803227490206 0.413778612710 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -3.111438322974 -4.770757819306 -0.444238914100 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 1.374759930116 -2.537678501213 -1.025615300728 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 0.968705158668 3.172613757598 -0.323515022229 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -3.778807272043 4.535766714623 0.524314365050 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -7.606797278512 1.867320812851 0.894241060918 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 1.406897100908 3.949796666988 1.578930391104 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O15 Shell 15 SP 6 bf 39 - 42 3.226578414928 2.075213887021 -1.308781946709 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 S16 Shell 16 SPD 6 bf 43 - 51 4.160692253917 -0.729243609317 -0.112257156707 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 O17 Shell 17 SP 6 bf 52 - 55 4.205076862125 -0.600660490435 2.651017121864 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 H18 Shell 18 S 6 bf 56 - 56 1.455373637478 -4.408686085525 -0.088469988755 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 0.625184862938 4.755277307842 -1.659879038132 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1234431497 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Endo\Ex3_Endoprod_GS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780081851766E-01 A.U. after 2 cycles NFock= 1 Conv=0.79D-09 -V/T= 0.9977 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=2.54D-01 Max=2.87D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.89D-02 Max=3.80D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.11D-02 Max=1.09D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.41D-03 Max=2.39D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.09D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.52D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.11D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.27D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.35D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=3.02D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.01D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.54D-08 Max=2.09D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.25D-09 Max=4.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 90.82 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 -- -1.16459 -1.10357 -1.06581 -1.00319 -0.98078 Alpha occ. eigenvalues -- -0.92039 -0.86107 -0.81016 -0.78517 -0.70605 Alpha occ. eigenvalues -- -0.64943 -0.61640 -0.59019 -0.58772 -0.57235 Alpha occ. eigenvalues -- -0.54547 -0.53534 -0.52653 -0.51516 -0.48780 Alpha occ. eigenvalues -- -0.47458 -0.46802 -0.45091 -0.44571 -0.40966 Alpha occ. eigenvalues -- -0.39666 -0.35901 -0.34801 -0.32891 Alpha virt. eigenvalues -- 0.00405 0.00550 0.01026 0.02674 0.04945 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12331 0.13721 0.16165 Alpha virt. eigenvalues -- 0.17056 0.17444 0.17826 0.18007 0.18553 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20221 0.20675 0.20926 Alpha virt. eigenvalues -- 0.21084 0.21692 0.22033 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22871 0.23395 0.26673 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16459 -1.10357 -1.06581 -1.00319 -0.98078 1 1 C 1S 0.02550 0.32917 -0.16873 -0.08306 0.39497 2 1PX 0.01645 0.10608 -0.03763 0.05663 0.02483 3 1PY 0.00578 0.07175 -0.02726 -0.10689 0.01218 4 1PZ -0.00192 -0.01117 0.00358 -0.01930 -0.00330 5 2 C 1S 0.05639 0.33992 -0.14654 0.22392 0.23062 6 1PX 0.02785 -0.00073 0.02544 0.14499 -0.14621 7 1PY 0.02135 0.12817 -0.03649 -0.00817 0.01163 8 1PZ -0.00119 0.01069 -0.00839 -0.02595 0.02452 9 3 C 1S 0.15952 0.36005 -0.04324 0.37756 -0.14113 10 1PX 0.05298 -0.10720 0.06752 0.08010 -0.09554 11 1PY 0.01736 0.05702 0.05009 -0.14395 -0.13095 12 1PZ 0.00123 0.01812 -0.01157 -0.03324 0.00311 13 4 C 1S 0.13481 0.37696 0.08395 -0.08717 -0.40046 14 1PX 0.04686 -0.08877 0.12519 0.08307 -0.03689 15 1PY -0.02767 -0.06022 0.06364 -0.18454 -0.07268 16 1PZ -0.00421 0.00775 -0.01766 -0.03345 -0.00509 17 5 C 1S 0.04280 0.35052 -0.06842 -0.31485 -0.17528 18 1PX 0.02223 0.02264 0.05806 0.03069 -0.18253 19 1PY -0.01753 -0.12443 0.04705 0.02036 -0.03974 20 1PZ -0.00426 -0.01581 -0.00583 -0.00339 0.02527 21 6 C 1S 0.02333 0.33003 -0.15136 -0.27938 0.21819 22 1PX 0.01520 0.11703 -0.02937 -0.05481 -0.04731 23 1PY -0.00478 -0.05083 0.03496 -0.03726 -0.14182 24 1PZ -0.00272 -0.02396 0.00790 0.00547 -0.00564 25 7 H 1S 0.07418 0.03833 0.00241 0.19831 -0.03804 26 8 H 1S 0.00508 0.09404 -0.05571 -0.03071 0.16654 27 9 H 1S 0.01986 0.09968 -0.04913 0.11595 0.09272 28 10 C 1S 0.22078 0.08678 -0.01500 0.45342 -0.10455 29 1PX 0.04335 -0.08734 -0.00321 -0.09112 0.03330 30 1PY 0.07363 0.02217 0.02647 0.01804 -0.02466 31 1PZ 0.04479 -0.00093 -0.02279 0.00230 -0.01043 32 11 C 1S 0.15986 0.14885 0.36716 -0.17337 -0.25601 33 1PX 0.05354 -0.05723 0.13868 0.00997 0.20528 34 1PY -0.07907 -0.04145 -0.08331 -0.02403 -0.00153 35 1PZ -0.00716 -0.00311 -0.06331 -0.00163 -0.04574 36 12 H 1S 0.01293 0.10546 -0.00931 -0.13634 -0.09347 37 13 H 1S 0.00438 0.09410 -0.04933 -0.11146 0.08984 38 14 H 1S 0.06374 0.05317 0.13148 -0.08095 -0.11097 39 15 O 1S 0.31765 0.03098 0.63193 -0.07069 0.41990 40 1PX -0.04865 -0.05267 -0.17324 0.04221 0.06523 41 1PY -0.10230 0.02504 0.02525 -0.06978 -0.07049 42 1PZ 0.11098 -0.00211 0.09470 -0.03231 0.02653 43 16 S 1S 0.57487 -0.13889 -0.09922 0.05088 0.06379 44 1PX -0.13584 -0.02081 -0.06349 -0.10848 0.00647 45 1PY 0.07384 -0.00686 0.12788 -0.07549 0.11851 46 1PZ 0.20559 -0.10460 -0.20840 -0.14422 -0.06388 47 1D 0 0.05185 -0.02763 -0.05176 -0.03489 -0.00939 48 1D+1 0.01471 -0.00182 0.00189 0.00672 0.00254 49 1D-1 -0.00289 0.00008 -0.01012 -0.00021 -0.01586 50 1D+2 -0.00665 0.00362 -0.00976 0.00605 -0.01814 51 1D-2 -0.00047 -0.00047 -0.01509 0.01484 -0.01172 52 17 O 1S 0.47690 -0.21006 -0.35816 -0.24806 -0.06449 53 1PX -0.03152 -0.00183 -0.00814 -0.01972 0.00556 54 1PY -0.00285 0.00502 0.03232 -0.01370 0.02037 55 1PZ -0.27573 0.09664 0.13303 0.05799 0.00455 56 18 H 1S 0.08060 0.03207 -0.02511 0.19627 -0.03724 57 19 H 1S 0.04354 0.05946 0.13822 -0.08630 -0.11706 6 7 8 9 10 O O O O O Eigenvalues -- -0.92039 -0.86107 -0.81016 -0.78517 -0.70605 1 1 C 1S 0.15406 0.27756 0.24143 -0.07823 0.20996 2 1PX 0.10784 -0.12862 -0.00812 0.17035 -0.08509 3 1PY -0.17456 0.04804 -0.11570 -0.22940 -0.11942 4 1PZ -0.03359 0.02524 -0.00837 -0.04838 -0.00198 5 2 C 1S 0.35182 -0.09060 -0.01113 0.33025 -0.15382 6 1PX -0.04389 -0.14615 -0.23183 -0.05532 -0.21923 7 1PY 0.00385 -0.06532 0.01942 -0.17906 -0.00438 8 1PZ 0.00774 0.01799 0.04305 -0.00653 0.02356 9 3 C 1S 0.09537 -0.20256 -0.15154 -0.24704 -0.13560 10 1PX -0.15681 0.17943 -0.01739 -0.10863 0.12457 11 1PY -0.02399 -0.10225 0.20925 -0.26024 0.11072 12 1PZ 0.02590 -0.03971 0.03569 -0.00276 -0.04633 13 4 C 1S 0.03941 -0.16116 0.23354 -0.15099 0.17309 14 1PX 0.12418 0.18619 0.04455 -0.16048 -0.14667 15 1PY -0.01209 0.16723 0.06145 0.30388 0.07642 16 1PZ -0.02033 -0.01275 0.01566 0.05688 -0.00946 17 5 C 1S -0.30928 -0.14328 -0.11099 0.32576 0.10954 18 1PX 0.13418 -0.09428 0.22512 0.03827 0.24276 19 1PY 0.01744 0.04459 -0.01658 0.17713 0.00781 20 1PZ -0.01982 0.02018 -0.03311 0.01076 -0.05331 21 6 C 1S -0.30406 0.20384 -0.20001 -0.18957 -0.19935 22 1PX -0.04539 -0.12799 -0.01357 0.14635 0.07434 23 1PY -0.14217 -0.12150 -0.18576 0.18240 -0.14813 24 1PZ -0.00553 0.00974 -0.01328 -0.00667 -0.03113 25 7 H 1S -0.13197 0.16029 -0.07216 0.05890 0.19157 26 8 H 1S 0.07435 0.17063 0.14996 -0.04160 0.18233 27 9 H 1S 0.15438 -0.00732 -0.02919 0.25348 -0.07620 28 10 C 1S -0.26769 0.31418 -0.13782 0.06766 0.23355 29 1PX -0.10374 0.08410 0.19905 0.10284 0.03271 30 1PY -0.01929 -0.06455 0.11169 -0.13229 -0.14149 31 1PZ 0.02039 -0.02001 0.01179 -0.01810 -0.11059 32 11 C 1S 0.26708 0.36172 0.00265 0.05394 -0.19460 33 1PX 0.02460 -0.00780 -0.20654 -0.02025 -0.03709 34 1PY 0.02917 0.09684 -0.06652 0.12564 -0.10102 35 1PZ -0.01281 0.00915 0.09365 0.02363 -0.12233 36 12 H 1S -0.13636 -0.03103 -0.07234 0.25042 0.03917 37 13 H 1S -0.14873 0.12883 -0.12968 -0.11676 -0.17513 38 14 H 1S 0.11726 0.17864 0.01138 0.06189 -0.18263 39 15 O 1S -0.05572 -0.26186 -0.17245 0.02043 0.22708 40 1PX -0.13402 -0.17673 0.12975 0.05776 0.00486 41 1PY 0.18874 0.14534 -0.27954 -0.01298 0.07392 42 1PZ 0.02176 0.01941 0.03768 0.00464 -0.16499 43 16 S 1S -0.23119 0.01717 0.36665 0.12661 -0.27000 44 1PX 0.10944 -0.07918 -0.05870 0.00423 -0.01588 45 1PY 0.01024 -0.18419 0.05592 -0.02318 -0.07841 46 1PZ 0.17816 -0.00170 -0.13376 -0.03988 -0.01460 47 1D 0 0.03622 -0.00863 -0.02629 -0.00559 0.00675 48 1D+1 -0.01157 0.00261 0.00681 0.00199 0.00783 49 1D-1 0.01088 0.02524 -0.01425 -0.00083 -0.00016 50 1D+2 0.00787 0.02103 -0.01237 -0.00873 0.00272 51 1D-2 -0.01018 0.02357 -0.00515 0.00659 0.01475 52 17 O 1S 0.29074 -0.06051 -0.34088 -0.09743 0.30248 53 1PX 0.02055 -0.02327 -0.01834 0.00439 0.00855 54 1PY 0.00573 -0.03949 0.01433 -0.01011 -0.03442 55 1PZ -0.00462 0.00244 -0.09488 -0.03717 0.17970 56 18 H 1S -0.10375 0.16850 -0.11298 0.09993 0.15518 57 19 H 1S 0.12787 0.19484 -0.03882 0.07556 -0.08692 11 12 13 14 15 O O O O O Eigenvalues -- -0.64943 -0.61640 -0.59019 -0.58772 -0.57235 1 1 C 1S -0.03274 0.00302 0.07378 -0.14172 -0.09296 2 1PX 0.24331 0.02480 0.11978 0.30302 -0.07631 3 1PY 0.12545 0.26014 -0.12061 0.07679 0.06909 4 1PZ -0.02820 0.02186 0.00210 -0.06591 0.08581 5 2 C 1S -0.03039 -0.06285 -0.06214 0.15455 0.05207 6 1PX -0.06105 0.15241 -0.19285 -0.13845 0.11554 7 1PY 0.23951 0.17701 0.07159 -0.09979 -0.23131 8 1PZ 0.03573 -0.01010 0.08633 -0.03137 0.07380 9 3 C 1S -0.07657 -0.01900 0.00058 -0.19547 -0.12552 10 1PX -0.18178 -0.12659 0.15691 -0.07464 -0.06223 11 1PY 0.09913 -0.17461 0.06680 0.10954 -0.01084 12 1PZ 0.04979 -0.00045 0.07457 -0.06771 0.22040 13 4 C 1S -0.06729 -0.03192 -0.10514 0.08032 0.18429 14 1PX -0.19628 -0.14082 0.04777 0.17802 -0.01985 15 1PY -0.12915 0.14324 -0.14404 0.05264 0.08495 16 1PZ -0.01039 0.09717 0.15896 -0.07088 0.18053 17 5 C 1S -0.01017 -0.07897 0.10520 -0.12605 -0.06165 18 1PX -0.00889 0.17091 -0.15501 -0.14213 0.17786 19 1PY -0.24563 -0.15297 0.00216 -0.21844 -0.17683 20 1PZ -0.03416 -0.01513 0.11390 -0.02152 0.04556 21 6 C 1S -0.05376 0.01526 -0.08223 0.14433 0.08693 22 1PX 0.27344 0.05002 0.25903 0.05897 -0.13632 23 1PY -0.09298 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0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.85236 37 13 H 1S 0.00000 0.85082 38 14 H 1S 0.00000 0.00000 0.85289 39 15 O 1S 0.00000 0.00000 0.00000 1.86818 40 1PX 0.00000 0.00000 0.00000 0.00000 1.47904 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 1.52062 42 1PZ 0.00000 1.70440 43 16 S 1S 0.00000 0.00000 1.83092 44 1PX 0.00000 0.00000 0.00000 1.04362 45 1PY 0.00000 0.00000 0.00000 0.00000 0.76799 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 0.78723 47 1D 0 0.00000 0.08238 48 1D+1 0.00000 0.00000 0.10890 49 1D-1 0.00000 0.00000 0.00000 0.10135 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.02244 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D-2 0.03930 52 17 O 1S 0.00000 1.88527 53 1PX 0.00000 0.00000 1.77376 54 1PY 0.00000 0.00000 0.00000 1.70570 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.32686 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.80710 57 19 H 1S 0.00000 0.84477 Gross orbital populations: 1 1 1 C 1S 1.10460 2 1PX 1.02899 3 1PY 1.00156 4 1PZ 0.98389 5 2 C 1S 1.10919 6 1PX 0.98328 7 1PY 1.07185 8 1PZ 1.03697 9 3 C 1S 1.07825 10 1PX 0.91968 11 1PY 0.93782 12 1PZ 0.96117 13 4 C 1S 1.10259 14 1PX 0.97858 15 1PY 0.98096 16 1PZ 1.03063 17 5 C 1S 1.10518 18 1PX 0.97016 19 1PY 1.06471 20 1PZ 1.00211 21 6 C 1S 1.10439 22 1PX 1.04546 23 1PY 0.99291 24 1PZ 1.01526 25 7 H 1S 0.80515 26 8 H 1S 0.85440 27 9 H 1S 0.84794 28 10 C 1S 1.13369 29 1PX 1.11262 30 1PY 1.16916 31 1PZ 1.19151 32 11 C 1S 1.09745 33 1PX 0.82955 34 1PY 0.99120 35 1PZ 1.10129 36 12 H 1S 0.85236 37 13 H 1S 0.85082 38 14 H 1S 0.85289 39 15 O 1S 1.86818 40 1PX 1.47904 41 1PY 1.52062 42 1PZ 1.70440 43 16 S 1S 1.83092 44 1PX 1.04362 45 1PY 0.76799 46 1PZ 0.78723 47 1D 0 0.08238 48 1D+1 0.10890 49 1D-1 0.10135 50 1D+2 0.02244 51 1D-2 0.03930 52 17 O 1S 1.88527 53 1PX 1.77376 54 1PY 1.70570 55 1PZ 1.32686 56 18 H 1S 0.80710 57 19 H 1S 0.84477 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119034 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201288 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896930 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092754 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142168 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158011 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.805152 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854405 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847935 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.606978 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.019477 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852356 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850818 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852890 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.572235 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.784116 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.691589 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.807098 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.844766 Mulliken charges: 1 1 C -0.119034 2 C -0.201288 3 C 0.103070 4 C -0.092754 5 C -0.142168 6 C -0.158011 7 H 0.194848 8 H 0.145595 9 H 0.152065 10 C -0.606978 11 C -0.019477 12 H 0.147644 13 H 0.149182 14 H 0.147110 15 O -0.572235 16 S 1.215884 17 O -0.691589 18 H 0.192902 19 H 0.155234 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026561 2 C -0.049223 3 C 0.103070 4 C -0.092754 5 C 0.005476 6 C -0.008830 10 C -0.219228 11 C 0.282867 15 O -0.572235 16 S 1.215884 17 O -0.691589 APT charges: 1 1 C -0.133486 2 C -0.242757 3 C 0.192380 4 C -0.109760 5 C -0.124431 6 C -0.241833 7 H 0.200805 8 H 0.180702 9 H 0.178506 10 C -0.813885 11 C 0.083820 12 H 0.170479 13 H 0.188373 14 H 0.113396 15 O -0.781058 16 S 1.564292 17 O -0.775166 18 H 0.217877 19 H 0.131759 Sum of APT charges = 0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.047216 2 C -0.064251 3 C 0.192380 4 C -0.109760 5 C 0.046049 6 C -0.053460 10 C -0.395203 11 C 0.328975 15 O -0.781058 16 S 1.564292 17 O -0.775166 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4422 Y= -0.9274 Z= -2.6643 Tot= 3.1683 N-N= 3.431234431497D+02 E-N=-6.145779731178D+02 KE=-3.440769068347D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.164585 -0.938731 2 O -1.103574 -1.088997 3 O -1.065811 -0.917319 4 O -1.003195 -0.996262 5 O -0.980778 -0.942756 6 O -0.920395 -0.884438 7 O -0.861070 -0.837724 8 O -0.810155 -0.726946 9 O -0.785168 -0.775381 10 O -0.706046 -0.673638 11 O -0.649435 -0.581850 12 O -0.616400 -0.549609 13 O -0.590189 -0.545410 14 O -0.587719 -0.554702 15 O -0.572347 -0.572010 16 O -0.545467 -0.494894 17 O -0.535344 -0.463339 18 O -0.526526 -0.505353 19 O -0.515157 -0.451711 20 O -0.487797 -0.437053 21 O -0.474578 -0.430443 22 O -0.468024 -0.415079 23 O -0.450905 -0.407471 24 O -0.445707 -0.378482 25 O -0.409661 -0.292056 26 O -0.396659 -0.290022 27 O -0.359012 -0.392933 28 O -0.348010 -0.387054 29 O -0.328906 -0.272184 30 V 0.004053 -0.286047 31 V 0.005500 -0.279952 32 V 0.010261 -0.112223 33 V 0.026745 -0.144372 34 V 0.049450 -0.127088 35 V 0.090081 -0.244027 36 V 0.111623 -0.130463 37 V 0.123307 -0.211518 38 V 0.137213 -0.203392 39 V 0.161653 -0.226206 40 V 0.170560 -0.208459 41 V 0.174441 -0.172416 42 V 0.178261 -0.223511 43 V 0.180069 -0.225855 44 V 0.185533 -0.201710 45 V 0.192956 -0.249394 46 V 0.200423 -0.249355 47 V 0.202210 -0.236714 48 V 0.206750 -0.196388 49 V 0.209258 -0.238111 50 V 0.210840 -0.180767 51 V 0.216918 -0.144838 52 V 0.220325 -0.229987 53 V 0.222541 -0.228576 54 V 0.226302 -0.190804 55 V 0.228712 -0.123000 56 V 0.233952 -0.106311 57 V 0.266728 -0.032245 Total kinetic energy from orbitals=-3.440769068347D+01 Exact polarizability: 119.842 0.605 102.520 -1.173 0.691 50.097 Approx polarizability: 87.922 -0.830 93.837 -2.990 0.626 44.301 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.4798 -0.0948 -0.0829 1.1164 1.3657 2.9580 Low frequencies --- 28.0529 97.3081 141.4308 Diagonal vibrational polarizability: 183.2496441 48.6041123 58.5022798 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 -- 28.0523 97.3080 141.4308 Red. masses -- 4.1176 5.3545 2.9739 Frc consts -- 0.0019 0.0299 0.0350 IR Inten -- 5.6998 9.0420 11.4334 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.03 0.13 0.01 -0.02 0.14 0.04 0.00 0.07 2 6 0.05 -0.01 0.02 0.04 -0.01 0.22 0.04 -0.02 0.11 3 6 0.03 0.01 -0.09 -0.01 0.03 0.05 0.03 -0.01 0.03 4 6 0.02 0.01 -0.09 -0.05 0.04 -0.08 0.03 -0.01 0.02 5 6 0.04 -0.01 0.03 -0.09 0.03 -0.24 0.02 0.01 -0.09 6 6 0.06 -0.03 0.14 -0.06 0.00 -0.14 0.02 0.01 -0.09 7 1 0.07 0.31 -0.25 -0.07 0.17 -0.08 -0.04 0.16 -0.14 8 1 0.09 -0.04 0.22 0.05 -0.05 0.29 0.05 -0.01 0.14 9 1 0.06 -0.01 0.02 0.09 -0.02 0.41 0.05 -0.03 0.20 10 6 0.02 0.06 -0.21 -0.01 0.07 -0.06 0.01 0.01 -0.11 11 6 0.00 0.04 -0.19 -0.06 0.05 0.01 0.08 -0.05 0.22 12 1 0.03 -0.01 0.03 -0.14 0.05 -0.42 0.01 0.02 -0.18 13 1 0.07 -0.04 0.22 -0.09 0.00 -0.27 0.00 0.02 -0.19 14 1 -0.09 0.24 -0.26 -0.20 0.10 0.02 0.17 -0.39 0.34 15 8 0.08 0.01 0.02 0.03 0.10 0.19 -0.02 -0.01 -0.06 16 16 -0.03 0.00 0.08 0.01 0.02 -0.03 -0.01 -0.02 -0.03 17 8 -0.25 -0.06 0.08 0.14 -0.29 -0.03 -0.18 0.11 -0.03 18 1 0.01 -0.05 -0.43 0.02 0.02 -0.16 0.03 -0.06 -0.25 19 1 0.01 -0.11 -0.37 0.00 0.03 -0.04 0.10 0.19 0.50 4 5 6 A A A Frequencies -- 225.5664 254.8556 294.4431 Red. masses -- 3.1011 3.3822 7.3310 Frc consts -- 0.0930 0.1294 0.3745 IR Inten -- 5.3683 3.3200 19.5532 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.16 0.04 0.00 0.00 -0.11 0.06 0.00 2 6 0.04 -0.02 0.16 0.03 -0.01 0.00 -0.16 -0.08 0.05 3 6 0.03 -0.01 0.18 0.05 -0.02 0.02 -0.08 -0.19 -0.01 4 6 0.04 -0.01 0.18 0.06 -0.02 0.00 0.06 -0.19 -0.02 5 6 0.03 -0.01 0.16 0.06 -0.01 -0.01 0.12 -0.07 0.01 6 6 -0.02 0.01 -0.15 0.06 0.01 0.01 0.02 0.07 -0.02 7 1 -0.11 0.22 -0.09 -0.03 -0.61 0.26 -0.04 0.01 -0.10 8 1 -0.05 0.03 -0.38 0.04 0.02 0.00 -0.19 0.16 -0.01 9 1 0.07 -0.03 0.28 0.02 -0.01 0.00 -0.27 -0.09 0.12 10 6 0.00 0.03 -0.04 0.02 -0.12 0.16 -0.04 -0.08 -0.09 11 6 -0.01 0.03 -0.08 0.00 0.06 0.01 -0.03 -0.07 -0.02 12 1 0.04 -0.03 0.28 0.07 -0.01 -0.02 0.24 -0.06 0.05 13 1 -0.06 0.02 -0.38 0.07 0.01 0.03 0.07 0.19 -0.06 14 1 0.05 0.27 -0.20 -0.03 0.06 0.02 -0.29 0.16 -0.05 15 8 -0.01 -0.01 -0.05 0.03 0.11 0.03 0.23 0.18 0.32 16 16 0.00 0.01 -0.02 -0.04 0.07 -0.08 -0.03 -0.03 -0.07 17 8 -0.06 -0.05 -0.02 -0.22 -0.13 -0.06 0.03 0.28 -0.09 18 1 0.07 -0.05 -0.22 0.05 0.08 0.61 0.06 -0.11 -0.17 19 1 -0.11 -0.15 -0.27 -0.04 0.05 0.02 -0.09 -0.23 -0.21 7 8 9 A A A Frequencies -- 339.0021 393.0354 410.0881 Red. masses -- 5.8883 9.0077 2.4849 Frc consts -- 0.3987 0.8198 0.2462 IR Inten -- 20.3610 26.3178 12.1358 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.14 -0.02 -0.19 -0.04 -0.02 0.02 0.00 0.06 2 6 0.15 0.05 -0.01 -0.13 0.05 0.00 -0.02 0.00 -0.16 3 6 0.03 0.22 0.02 -0.09 0.05 0.13 0.03 -0.03 0.18 4 6 -0.01 0.21 0.03 -0.12 0.04 0.00 0.05 -0.03 0.20 5 6 -0.11 0.02 0.02 -0.20 -0.03 -0.02 0.00 0.01 -0.15 6 6 -0.02 -0.14 -0.01 -0.20 -0.05 0.11 0.03 0.00 0.03 7 1 -0.18 -0.19 0.08 -0.12 0.14 0.10 -0.11 0.19 -0.05 8 1 0.16 -0.24 -0.04 -0.17 -0.08 -0.13 0.02 0.00 0.12 9 1 0.32 0.06 -0.03 -0.10 0.06 -0.08 -0.09 0.04 -0.55 10 6 -0.10 0.00 0.05 0.02 0.20 0.10 0.00 0.00 0.00 11 6 0.07 0.13 -0.01 0.09 -0.17 -0.05 -0.01 0.02 0.00 12 1 -0.28 0.01 0.05 -0.25 -0.03 -0.11 -0.06 0.05 -0.54 13 1 -0.08 -0.26 -0.02 -0.18 -0.07 0.24 0.03 0.01 0.05 14 1 0.04 0.26 -0.07 0.09 -0.24 -0.01 0.05 0.26 -0.12 15 8 0.10 -0.02 0.16 0.25 -0.01 -0.01 -0.02 0.00 0.00 16 16 -0.07 -0.19 -0.06 0.31 0.01 -0.07 -0.01 0.00 -0.01 17 8 -0.02 0.16 -0.08 -0.22 -0.02 -0.04 -0.01 0.00 -0.01 18 1 -0.26 0.04 0.18 0.07 0.24 0.19 0.06 -0.08 -0.18 19 1 0.20 0.02 -0.18 0.16 -0.14 -0.03 -0.12 -0.14 -0.17 10 11 12 A A A Frequencies -- 437.0803 454.8385 568.7210 Red. masses -- 6.2518 2.6999 6.2561 Frc consts -- 0.7037 0.3291 1.1922 IR Inten -- 21.6891 1.4222 1.5904 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.14 0.08 -0.02 -0.05 0.19 -0.22 0.02 0.00 2 6 0.08 0.10 -0.03 -0.06 0.01 -0.08 -0.03 0.31 0.07 3 6 0.14 -0.02 -0.12 -0.06 0.02 -0.12 0.18 0.00 -0.05 4 6 -0.11 -0.05 0.06 0.04 0.00 0.12 0.14 0.01 0.03 5 6 -0.07 0.07 0.06 0.01 -0.04 0.09 -0.04 -0.29 -0.06 6 6 -0.10 0.14 -0.07 -0.05 -0.02 -0.19 -0.25 -0.03 0.08 7 1 0.19 -0.27 -0.01 0.06 -0.13 0.04 0.16 -0.22 -0.09 8 1 0.17 0.06 0.25 0.04 -0.08 0.57 -0.09 -0.17 -0.13 9 1 -0.02 0.09 -0.02 -0.04 0.02 -0.19 -0.05 0.28 0.11 10 6 0.16 -0.11 -0.05 -0.03 0.03 0.00 0.10 -0.21 -0.10 11 6 -0.21 -0.03 0.02 0.06 -0.01 -0.01 0.08 0.16 0.02 12 1 0.05 0.07 0.13 0.00 -0.06 0.23 -0.06 -0.26 -0.17 13 1 -0.15 0.09 -0.24 -0.10 0.04 -0.56 -0.14 0.14 0.14 14 1 -0.28 0.24 -0.08 0.14 0.09 -0.07 0.14 0.18 -0.01 15 8 -0.22 -0.13 0.17 0.07 0.01 -0.05 0.01 0.06 -0.06 16 16 0.16 -0.06 -0.04 0.00 0.02 0.01 -0.01 -0.01 0.03 17 8 -0.09 0.07 -0.04 0.01 -0.01 0.02 0.03 0.00 0.03 18 1 0.08 -0.04 0.09 -0.07 0.10 0.16 0.06 -0.21 -0.12 19 1 -0.16 -0.22 -0.25 -0.02 -0.08 -0.07 0.02 0.15 0.03 13 14 15 A A A Frequencies -- 613.8600 639.1971 663.1216 Red. masses -- 6.2073 3.4263 5.8100 Frc consts -- 1.3781 0.8248 1.5053 IR Inten -- 36.0211 26.4169 68.1140 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 -0.12 -0.01 -0.02 -0.01 0.08 0.02 0.00 -0.06 2 6 -0.15 -0.04 0.05 -0.03 0.01 -0.08 -0.02 -0.10 0.06 3 6 -0.14 0.03 -0.09 0.03 -0.03 0.19 -0.08 0.00 -0.19 4 6 0.17 0.06 -0.02 0.00 0.02 -0.22 -0.01 -0.04 0.19 5 6 0.18 -0.07 -0.07 0.05 -0.05 0.07 -0.02 0.07 -0.05 6 6 0.19 -0.10 -0.02 0.01 0.00 -0.08 0.05 0.02 0.05 7 1 -0.05 0.06 0.02 -0.11 0.34 0.00 0.12 -0.21 0.04 8 1 -0.28 0.02 0.01 0.00 -0.01 0.22 -0.05 0.09 -0.12 9 1 -0.02 -0.05 0.24 -0.09 0.04 -0.36 0.01 -0.12 0.34 10 6 -0.08 0.08 0.01 0.03 0.00 0.10 -0.01 0.03 -0.02 11 6 0.03 0.24 0.07 -0.06 0.12 -0.04 -0.08 0.08 0.03 12 1 0.07 -0.08 -0.04 0.10 -0.07 0.39 -0.05 0.09 -0.32 13 1 0.30 0.09 0.10 0.02 0.06 -0.20 0.04 -0.04 0.13 14 1 0.03 0.48 -0.05 -0.19 -0.14 0.10 -0.03 0.23 -0.06 15 8 -0.21 -0.17 0.10 -0.07 0.14 -0.04 -0.03 0.32 -0.17 16 16 0.13 0.02 -0.02 0.05 -0.10 0.01 0.09 -0.18 0.05 17 8 -0.05 0.02 -0.02 -0.02 -0.01 0.00 0.00 -0.01 0.05 18 1 -0.12 0.12 0.07 0.05 -0.15 -0.23 -0.17 0.11 0.20 19 1 0.13 0.07 -0.18 0.00 0.32 0.19 -0.46 0.01 0.02 16 17 18 A A A Frequencies -- 747.0160 792.7614 828.0719 Red. masses -- 4.9324 1.2669 4.6029 Frc consts -- 1.6217 0.4691 1.8596 IR Inten -- 22.7592 47.7795 13.0766 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 -0.02 -0.01 -0.02 0.06 -0.19 -0.15 -0.01 2 6 0.03 0.05 -0.01 0.00 0.02 0.05 -0.02 0.28 0.01 3 6 0.03 -0.01 -0.08 0.01 0.01 -0.01 0.10 0.10 0.04 4 6 0.06 -0.08 0.02 0.00 -0.01 -0.02 -0.03 -0.02 0.03 5 6 0.06 -0.16 -0.05 0.03 -0.02 0.04 0.06 0.12 -0.02 6 6 -0.06 0.03 0.01 0.03 -0.01 0.05 0.23 -0.11 -0.08 7 1 0.31 0.39 0.14 0.03 -0.16 0.01 -0.03 -0.14 -0.02 8 1 0.07 -0.02 0.15 -0.11 0.04 -0.52 -0.11 -0.16 0.28 9 1 0.03 0.03 0.27 -0.05 0.06 -0.39 0.22 0.27 0.09 10 6 0.21 0.38 0.19 0.02 0.06 -0.04 0.03 0.00 -0.05 11 6 -0.01 -0.06 0.02 -0.02 -0.02 -0.03 -0.12 -0.24 -0.03 12 1 0.17 -0.15 0.03 -0.03 0.02 -0.36 0.01 0.08 0.17 13 1 0.03 0.13 0.18 -0.05 0.07 -0.53 0.31 -0.02 0.25 14 1 -0.02 0.06 -0.03 -0.07 -0.13 0.04 -0.18 -0.24 0.01 15 8 -0.03 -0.03 0.02 -0.01 0.00 0.01 -0.02 0.06 0.00 16 16 -0.12 -0.08 -0.04 -0.01 -0.01 0.00 -0.02 -0.01 0.01 17 8 -0.02 -0.01 -0.06 0.00 0.00 0.01 0.01 0.00 0.01 18 1 0.22 0.32 0.15 0.01 0.15 0.17 -0.02 0.04 0.07 19 1 -0.11 -0.15 -0.07 0.03 0.06 0.06 -0.26 -0.22 0.01 19 20 21 A A A Frequencies -- 854.8648 873.4644 897.5168 Red. masses -- 1.9680 2.7180 1.4063 Frc consts -- 0.8474 1.2218 0.6674 IR Inten -- 41.3156 16.6412 10.1601 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.04 0.02 -0.10 -0.03 0.01 -0.02 0.01 -0.06 2 6 -0.03 0.01 -0.02 -0.06 -0.09 0.04 -0.02 -0.01 -0.09 3 6 0.00 -0.02 -0.09 0.02 -0.09 0.05 0.01 -0.01 0.05 4 6 -0.04 0.03 0.02 -0.06 0.05 0.01 0.00 0.00 0.00 5 6 -0.02 0.10 0.05 -0.06 0.15 -0.02 0.02 -0.01 0.09 6 6 0.05 -0.04 0.04 0.01 -0.02 -0.04 0.00 0.00 0.03 7 1 0.38 0.47 0.03 0.22 -0.38 -0.02 -0.12 -0.18 -0.01 8 1 -0.10 0.01 -0.11 -0.16 0.07 0.06 0.05 -0.02 0.43 9 1 0.00 -0.02 0.20 -0.19 -0.07 -0.25 0.06 -0.06 0.51 10 6 0.10 -0.10 0.15 0.22 0.03 -0.11 0.02 0.02 -0.05 11 6 0.02 0.02 -0.01 0.06 0.11 0.00 -0.01 0.03 -0.06 12 1 -0.16 0.12 -0.26 -0.11 0.10 0.31 -0.09 0.05 -0.53 13 1 -0.03 -0.03 -0.32 0.03 -0.08 0.26 -0.03 0.02 -0.18 14 1 0.04 0.00 0.00 0.12 0.08 -0.01 -0.04 -0.19 0.05 15 8 0.03 0.00 0.00 0.02 -0.03 0.00 0.00 -0.01 0.02 16 16 -0.02 0.01 -0.01 -0.04 -0.03 0.00 0.00 -0.01 0.00 17 8 -0.02 -0.01 -0.05 0.01 0.00 0.01 0.01 0.00 0.02 18 1 0.02 -0.33 -0.40 0.43 0.16 0.22 0.12 0.10 0.11 19 1 0.05 0.04 0.01 0.16 0.12 0.01 0.11 0.19 0.12 22 23 24 A A A Frequencies -- 943.8702 971.1851 984.4342 Red. masses -- 1.6088 1.7347 1.7164 Frc consts -- 0.8445 0.9640 0.9800 IR Inten -- 2.2865 8.7460 0.4744 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.04 -0.02 0.00 -0.10 -0.02 0.01 -0.13 2 6 -0.02 0.01 -0.10 0.01 -0.01 0.09 0.01 -0.01 0.07 3 6 0.01 -0.01 0.06 0.00 0.00 0.00 0.00 0.00 -0.02 4 6 -0.02 0.01 -0.08 -0.02 0.01 -0.12 0.01 0.00 0.06 5 6 -0.02 0.02 -0.05 0.00 0.00 0.10 -0.01 0.00 -0.11 6 6 0.02 -0.01 0.09 0.00 0.00 0.00 0.02 -0.01 0.15 7 1 -0.17 -0.10 -0.02 0.04 0.01 0.00 0.06 0.02 0.01 8 1 -0.04 0.01 -0.19 0.08 -0.05 0.47 0.09 -0.04 0.52 9 1 0.08 -0.04 0.47 -0.06 0.04 -0.41 -0.04 0.02 -0.25 10 6 0.02 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.04 -0.03 0.11 0.05 -0.04 0.13 -0.02 0.01 -0.05 12 1 0.03 -0.01 0.29 -0.08 0.05 -0.43 0.08 -0.05 0.43 13 1 -0.09 0.03 -0.50 -0.02 -0.02 -0.01 -0.09 0.06 -0.58 14 1 0.05 0.35 -0.08 0.01 0.38 -0.08 0.01 -0.14 0.03 15 8 0.00 0.01 -0.03 -0.01 0.02 -0.03 0.00 -0.01 0.01 16 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 18 1 0.15 0.04 0.05 -0.01 -0.01 0.00 -0.06 0.00 0.00 19 1 -0.12 -0.29 -0.22 -0.10 -0.33 -0.25 0.03 0.12 0.09 25 26 27 A A A Frequencies -- 1058.0265 1070.2351 1092.8880 Red. masses -- 2.3502 5.3045 1.7023 Frc consts -- 1.5501 3.5797 1.1980 IR Inten -- 96.0045 124.0538 39.5893 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 0.00 -0.05 0.18 0.02 -0.01 0.05 0.01 2 6 -0.08 -0.04 -0.02 0.17 0.05 -0.03 0.04 0.00 -0.03 3 6 0.06 0.07 0.09 -0.11 -0.17 0.03 -0.02 -0.04 0.07 4 6 0.05 -0.05 -0.03 -0.12 0.16 0.03 -0.03 0.05 0.00 5 6 -0.07 -0.01 0.01 0.17 0.00 -0.03 0.05 -0.02 -0.01 6 6 0.01 0.08 0.01 -0.04 -0.19 -0.01 0.00 -0.05 0.00 7 1 0.66 -0.13 0.05 0.14 -0.10 0.02 0.71 -0.06 0.04 8 1 -0.12 0.14 0.03 0.27 -0.29 -0.07 0.05 -0.03 0.00 9 1 0.13 -0.04 0.10 -0.38 0.00 0.10 -0.16 -0.03 0.10 10 6 0.00 0.01 -0.06 -0.06 0.00 -0.03 -0.01 0.01 -0.03 11 6 0.02 0.00 0.00 0.06 -0.08 -0.02 -0.01 -0.01 0.01 12 1 0.15 0.01 0.01 -0.40 -0.05 0.06 -0.13 -0.04 0.03 13 1 -0.07 -0.09 0.00 0.17 0.25 0.00 0.07 0.11 0.00 14 1 -0.03 0.01 0.01 0.06 0.06 -0.06 -0.02 0.01 0.00 15 8 -0.01 0.00 0.00 -0.06 0.05 0.02 0.00 0.00 0.00 16 16 0.00 0.01 0.09 0.01 0.00 0.14 0.00 0.00 -0.08 17 8 -0.01 -0.01 -0.19 -0.01 -0.01 -0.27 0.00 0.00 0.13 18 1 -0.58 0.05 0.08 0.17 0.09 0.13 -0.59 -0.01 0.02 19 1 -0.06 -0.01 0.01 0.08 -0.04 -0.03 0.07 -0.04 -0.05 28 29 30 A A A Frequencies -- 1114.6136 1151.5127 1155.3816 Red. masses -- 5.7585 1.2212 1.3544 Frc consts -- 4.2151 0.9541 1.0652 IR Inten -- 37.0784 4.8382 4.0747 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.00 0.01 0.03 0.00 -0.07 -0.06 0.01 2 6 -0.02 -0.11 -0.01 0.00 -0.04 0.00 0.05 -0.05 -0.01 3 6 -0.05 0.09 0.00 -0.01 0.04 0.01 -0.02 0.00 0.01 4 6 0.10 0.10 0.04 0.01 0.06 -0.03 -0.03 0.00 -0.01 5 6 -0.01 0.00 -0.01 -0.01 -0.05 0.00 0.04 0.05 0.00 6 6 -0.09 0.06 0.02 0.01 0.00 0.00 -0.08 0.05 0.02 7 1 -0.05 -0.05 -0.01 -0.04 -0.06 0.00 0.09 0.01 0.00 8 1 -0.08 0.05 0.02 -0.18 0.30 0.06 0.17 -0.40 -0.06 9 1 0.24 -0.07 -0.05 0.03 -0.03 -0.02 0.48 -0.02 -0.08 10 6 0.09 -0.05 0.00 0.04 -0.01 0.00 0.00 -0.01 -0.01 11 6 0.33 -0.26 -0.15 0.00 -0.04 -0.03 -0.02 0.02 0.00 12 1 0.07 0.01 0.03 -0.28 -0.07 0.01 0.39 0.09 -0.06 13 1 -0.07 0.07 0.02 0.08 0.15 0.00 0.16 0.52 0.02 14 1 -0.26 -0.10 0.00 0.59 -0.07 -0.14 0.19 -0.01 -0.04 15 8 -0.28 0.18 0.09 -0.01 0.00 0.05 0.01 -0.01 0.01 16 16 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.06 0.00 0.00 0.01 0.00 0.00 0.00 18 1 0.03 -0.10 -0.12 -0.01 -0.05 -0.07 0.02 0.00 0.01 19 1 0.61 -0.10 -0.18 -0.58 0.00 0.17 -0.16 0.01 0.04 31 32 33 A A A Frequencies -- 1162.4983 1204.4505 1234.9948 Red. masses -- 1.3676 1.1579 1.1519 Frc consts -- 1.0889 0.9897 1.0351 IR Inten -- 22.2249 39.4309 44.0925 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.01 0.01 0.00 0.01 -0.03 0.00 2 6 -0.02 0.06 0.01 -0.01 0.02 0.00 -0.02 -0.02 0.00 3 6 0.00 -0.06 0.00 -0.03 0.00 0.02 0.06 0.01 -0.01 4 6 0.02 -0.06 -0.03 0.02 0.01 0.00 0.01 -0.03 0.00 5 6 0.01 0.07 0.01 0.00 -0.01 0.00 -0.05 0.01 0.01 6 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.02 0.00 7 1 0.02 0.05 0.00 0.40 0.48 -0.09 -0.24 0.42 -0.12 8 1 0.26 -0.38 -0.08 -0.06 0.12 0.02 0.14 -0.21 -0.04 9 1 -0.27 0.03 0.05 0.27 0.04 -0.02 -0.35 -0.05 0.05 10 6 -0.03 0.02 0.00 -0.07 -0.07 -0.04 0.04 -0.04 -0.02 11 6 0.07 0.01 -0.04 -0.01 -0.01 0.00 0.02 -0.01 -0.01 12 1 0.26 0.09 -0.05 -0.05 -0.01 0.01 -0.27 -0.01 0.04 13 1 -0.24 -0.48 -0.01 -0.07 -0.15 0.00 0.19 0.39 0.00 14 1 0.42 0.00 -0.11 0.02 0.01 -0.01 -0.04 0.08 -0.03 15 8 -0.04 0.01 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.01 0.00 0.00 17 8 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 18 1 -0.10 0.04 0.06 0.45 0.22 0.46 -0.27 0.16 0.39 19 1 -0.29 0.07 0.13 -0.03 0.01 0.02 0.01 0.05 0.07 34 35 36 A A A Frequencies -- 1242.6999 1245.3253 1275.7699 Red. masses -- 1.1665 1.2192 1.4380 Frc consts -- 1.0613 1.1140 1.3790 IR Inten -- 19.1142 4.0969 45.8921 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.01 0.03 -0.01 -0.01 0.05 -0.04 -0.01 2 6 0.05 0.01 -0.01 -0.05 0.00 0.01 -0.01 0.03 0.00 3 6 0.03 -0.04 -0.01 -0.03 0.03 0.01 0.06 0.01 -0.01 4 6 -0.06 -0.02 0.00 0.06 0.01 -0.01 -0.07 -0.04 0.00 5 6 0.01 0.00 0.00 -0.02 0.00 0.00 -0.08 -0.03 0.01 6 6 -0.01 -0.03 0.00 0.01 0.04 0.00 0.05 -0.01 -0.01 7 1 -0.17 0.11 -0.03 0.20 -0.21 0.06 0.24 -0.11 0.05 8 1 -0.24 0.32 0.07 0.21 -0.28 -0.06 -0.02 0.06 0.01 9 1 0.14 0.01 -0.02 -0.02 0.00 0.00 -0.31 0.00 0.05 10 6 0.01 0.00 0.00 -0.02 0.01 0.01 -0.10 0.02 0.02 11 6 -0.01 -0.05 0.00 -0.03 -0.07 -0.01 0.00 0.01 0.00 12 1 0.27 0.02 -0.04 -0.29 -0.03 0.05 0.20 -0.01 -0.04 13 1 -0.04 -0.08 0.00 0.03 0.07 0.00 0.22 0.35 0.00 14 1 0.14 0.48 -0.25 -0.18 0.47 -0.18 0.48 -0.03 -0.10 15 8 0.00 0.01 0.00 0.01 -0.02 -0.01 -0.03 0.04 0.01 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.25 0.04 0.11 0.27 -0.08 -0.21 0.35 -0.03 -0.12 19 1 0.27 0.31 0.33 0.00 0.30 0.42 0.41 -0.01 -0.14 37 38 39 A A A Frequencies -- 1282.1362 1304.3028 1347.7511 Red. masses -- 2.0717 1.3131 4.2123 Frc consts -- 2.0065 1.3161 4.5080 IR Inten -- 32.7137 16.5569 1.8433 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.03 0.00 -0.14 -0.11 0.01 2 6 0.01 0.06 0.00 0.06 0.00 -0.01 0.14 -0.11 -0.03 3 6 0.06 -0.13 -0.02 0.04 0.01 0.00 0.24 -0.05 -0.05 4 6 -0.05 -0.16 -0.01 -0.04 0.01 0.01 0.21 0.05 -0.03 5 6 -0.03 0.05 0.01 -0.03 0.01 0.00 0.10 0.15 0.00 6 6 0.01 0.01 0.00 -0.02 -0.04 0.00 -0.16 0.07 0.03 7 1 0.00 -0.10 0.04 0.12 -0.02 0.02 0.07 0.00 0.04 8 1 -0.06 0.10 0.02 -0.17 0.21 0.05 -0.32 0.16 0.07 9 1 0.60 0.10 -0.09 -0.34 -0.03 0.05 -0.42 -0.15 0.05 10 6 -0.09 0.07 0.02 -0.06 0.01 0.01 -0.17 0.07 0.03 11 6 0.14 0.07 -0.03 0.11 0.02 -0.03 -0.13 -0.06 0.02 12 1 -0.65 -0.02 0.11 0.33 0.04 -0.05 -0.45 0.10 0.08 13 1 0.08 0.15 0.00 0.09 0.18 0.00 -0.24 -0.11 0.03 14 1 -0.06 -0.01 0.03 -0.50 0.07 0.09 0.14 -0.09 -0.01 15 8 -0.03 0.00 0.02 0.00 -0.03 0.00 0.00 0.01 0.00 16 16 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 18 1 -0.09 -0.01 -0.09 0.18 0.00 -0.04 0.13 0.03 -0.03 19 1 -0.09 0.04 0.02 -0.52 0.05 0.20 0.14 -0.07 -0.09 40 41 42 A A A Frequencies -- 1477.8958 1535.4596 1645.0283 Red. masses -- 4.6875 4.9084 10.4028 Frc consts -- 6.0322 6.8182 16.5861 IR Inten -- 18.4588 35.5785 0.9478 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.12 -0.04 0.00 0.23 0.02 0.08 0.20 0.01 2 6 0.00 0.18 0.02 -0.20 -0.08 0.03 -0.26 -0.13 0.03 3 6 -0.24 -0.11 0.03 0.23 -0.16 -0.05 0.17 0.44 0.01 4 6 0.26 -0.05 -0.05 0.17 0.19 -0.01 -0.11 -0.32 -0.01 5 6 -0.06 0.18 0.03 -0.20 0.04 0.04 0.34 0.19 -0.04 6 6 -0.17 -0.17 0.01 0.04 -0.22 -0.03 -0.26 -0.40 0.01 7 1 -0.03 -0.04 0.00 -0.07 0.03 -0.01 0.07 0.01 0.00 8 1 -0.22 0.47 0.08 0.21 -0.14 -0.05 0.07 0.06 -0.01 9 1 -0.05 0.14 0.02 0.49 -0.01 -0.08 0.02 -0.04 -0.01 10 6 0.08 0.00 -0.01 -0.07 0.05 0.02 0.00 -0.03 0.00 11 6 -0.07 -0.01 0.01 -0.04 -0.05 0.00 0.02 0.04 0.00 12 1 0.09 0.15 0.00 0.48 0.09 -0.07 -0.18 0.07 0.03 13 1 0.17 0.52 0.02 0.18 0.15 -0.02 0.03 0.14 0.01 14 1 0.06 -0.04 0.01 -0.08 -0.06 0.04 0.08 0.05 -0.06 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.12 0.00 0.00 -0.09 0.02 0.03 0.20 -0.01 -0.04 19 1 0.07 -0.02 -0.05 -0.11 -0.05 -0.02 0.12 0.04 0.03 43 44 45 A A A Frequencies -- 1647.5866 2647.8714 2663.4578 Red. masses -- 10.6789 1.0840 1.0861 Frc consts -- 17.0793 4.4779 4.5395 IR Inten -- 16.6927 51.2331 102.3059 Atom AN X Y Z X Y Z X Y Z 1 6 -0.34 0.33 0.08 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.41 -0.11 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.19 0.22 0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.27 -0.36 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.35 0.05 0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.15 -0.12 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.06 -0.02 0.03 0.00 0.00 -0.01 -0.06 0.16 0.71 8 1 0.04 -0.15 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.16 -0.09 0.02 0.00 0.00 0.00 0.00 0.01 0.00 10 6 0.03 -0.03 -0.01 0.00 0.00 0.00 0.00 0.04 -0.08 11 6 0.00 0.03 0.00 -0.02 0.01 -0.08 0.00 0.00 0.00 12 1 0.06 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.08 -0.07 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.10 0.01 -0.02 0.17 0.34 0.73 0.00 0.00 0.01 15 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.08 0.00 -0.05 0.00 0.00 0.00 0.04 -0.62 0.27 19 1 0.14 0.02 -0.01 0.09 -0.45 0.33 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2711.5683 2732.0775 2747.7471 Red. masses -- 1.0454 1.0481 1.0695 Frc consts -- 4.5287 4.6094 4.7578 IR Inten -- 65.5855 102.8445 26.3367 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.03 0.00 3 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 4 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.01 7 1 0.00 0.00 0.03 -0.05 0.11 0.67 0.00 0.00 0.03 8 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.38 -0.27 0.04 9 1 0.00 0.00 0.00 0.01 -0.11 -0.01 -0.02 0.35 0.04 10 6 0.00 0.00 0.00 0.01 -0.05 -0.02 0.00 0.00 0.00 11 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.05 -0.01 0.00 0.01 0.00 -0.05 0.62 0.07 13 1 0.00 0.00 0.00 -0.02 0.01 0.00 0.45 -0.22 -0.09 14 1 0.12 0.20 0.52 -0.01 -0.01 -0.02 0.00 0.01 0.02 15 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.03 -0.02 -0.03 0.64 -0.33 0.00 0.04 -0.02 19 1 -0.15 0.62 -0.51 0.01 -0.03 0.02 0.00 0.02 -0.02 49 50 51 A A A Frequencies -- 2752.4793 2757.7633 2767.2927 Red. masses -- 1.0700 1.0716 1.0792 Frc consts -- 4.7761 4.8018 4.8692 IR Inten -- 46.0434 205.8730 130.6674 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.00 -0.01 -0.02 0.00 -0.04 -0.03 0.00 2 6 -0.01 0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.05 -0.01 0.01 -0.02 0.00 0.00 0.03 0.00 6 6 -0.01 0.00 0.00 0.04 -0.02 -0.01 -0.04 0.02 0.01 7 1 0.00 -0.01 -0.03 0.00 0.01 0.04 0.00 0.01 0.04 8 1 0.51 0.36 -0.05 0.23 0.16 -0.02 0.45 0.32 -0.05 9 1 0.03 -0.44 -0.04 -0.05 0.68 0.07 -0.03 0.44 0.04 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.05 0.63 0.07 -0.02 0.30 0.03 0.03 -0.33 -0.04 13 1 0.10 -0.05 -0.02 -0.53 0.25 0.11 0.54 -0.26 -0.11 14 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.04 0.02 0.00 0.05 -0.02 0.00 0.05 -0.02 19 1 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 -0.02 0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 16 and mass 31.97207 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 839.839332449.041732931.58107 X 0.99998 0.00115 -0.00653 Y -0.00098 0.99966 0.02608 Z 0.00656 -0.02608 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10313 0.03537 0.02955 Rotational constants (GHZ): 2.14891 0.73692 0.61562 Zero-point vibrational energy 355784.9 (Joules/Mol) 85.03464 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.36 140.00 203.49 324.54 366.68 (Kelvin) 423.64 487.75 565.49 590.02 628.86 654.41 818.26 883.21 919.66 954.08 1074.79 1140.61 1191.41 1229.96 1256.72 1291.32 1358.02 1397.32 1416.38 1522.26 1539.83 1572.42 1603.68 1656.77 1662.33 1672.57 1732.93 1776.88 1787.97 1791.74 1835.55 1844.71 1876.60 1939.11 2126.36 2209.18 2366.83 2370.51 3809.69 3832.12 3901.34 3930.85 3953.39 3960.20 3967.80 3981.51 Zero-point correction= 0.135511 (Hartree/Particle) Thermal correction to Energy= 0.145011 Thermal correction to Enthalpy= 0.145955 Thermal correction to Gibbs Free Energy= 0.099713 Sum of electronic and zero-point Energies= 0.057503 Sum of electronic and thermal Energies= 0.067003 Sum of electronic and thermal Enthalpies= 0.067947 Sum of electronic and thermal Free Energies= 0.021705 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.996 36.591 97.324 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.179 Vibrational 89.218 30.629 25.880 Vibration 1 0.593 1.984 5.963 Vibration 2 0.603 1.951 3.508 Vibration 3 0.615 1.912 2.784 Vibration 4 0.650 1.802 1.914 Vibration 5 0.665 1.755 1.697 Vibration 6 0.689 1.684 1.448 Vibration 7 0.719 1.598 1.217 Vibration 8 0.760 1.485 0.989 Vibration 9 0.774 1.448 0.926 Vibration 10 0.797 1.389 0.836 Vibration 11 0.813 1.350 0.781 Vibration 12 0.925 1.099 0.507 Vibration 13 0.973 1.003 0.426 Q Log10(Q) Ln(Q) Total Bot 0.136523D-45 -45.864793 -105.607589 Total V=0 0.292388D+17 16.465959 37.914272 Vib (Bot) 0.181426D-59 -59.741301 -137.559429 Vib (Bot) 1 0.738145D+01 0.868142 1.998970 Vib (Bot) 2 0.211014D+01 0.324311 0.746753 Vib (Bot) 3 0.143715D+01 0.157501 0.362660 Vib (Bot) 4 0.874852D+00 -0.058065 -0.133700 Vib (Bot) 5 0.764037D+00 -0.116886 -0.269139 Vib (Bot) 6 0.647892D+00 -0.188497 -0.434031 Vib (Bot) 7 0.548085D+00 -0.261152 -0.601325 Vib (Bot) 8 0.455787D+00 -0.341238 -0.785731 Vib (Bot) 9 0.431396D+00 -0.365123 -0.840728 Vib (Bot) 10 0.396431D+00 -0.401832 -0.925253 Vib (Bot) 11 0.375545D+00 -0.425338 -0.979378 Vib (Bot) 12 0.270959D+00 -0.567097 -1.305790 Vib (Bot) 13 0.239774D+00 -0.620199 -1.428060 Vib (V=0) 0.388554D+03 2.589452 5.962433 Vib (V=0) 1 0.789837D+01 0.897537 2.066656 Vib (V=0) 2 0.266857D+01 0.426278 0.981541 Vib (V=0) 3 0.202164D+01 0.305704 0.703910 Vib (V=0) 4 0.150765D+01 0.178302 0.410555 Vib (V=0) 5 0.141310D+01 0.150173 0.345786 Vib (V=0) 6 0.131839D+01 0.120044 0.276412 Vib (V=0) 7 0.124189D+01 0.094082 0.216633 Vib (V=0) 8 0.117657D+01 0.070616 0.162600 Vib (V=0) 9 0.116038D+01 0.064601 0.148748 Vib (V=0) 10 0.113809D+01 0.056176 0.129351 Vib (V=0) 11 0.112533D+01 0.051279 0.118074 Vib (V=0) 12 0.106870D+01 0.028855 0.066442 Vib (V=0) 13 0.105452D+01 0.023054 0.053085 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.879009D+06 5.943994 13.686551 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000038326 -0.000039553 0.000031518 2 6 0.000068462 -0.000009876 -0.000011854 3 6 -0.000018332 0.000033639 -0.000013650 4 6 -0.000032270 -0.000047243 0.000015455 5 6 0.000058464 0.000004900 -0.000008846 6 6 -0.000022335 0.000053871 -0.000020250 7 1 0.000005430 0.000006213 -0.000007632 8 1 0.000005137 0.000003441 -0.000005921 9 1 -0.000011385 -0.000001173 -0.000004109 10 6 0.000017021 -0.000014714 0.000025802 11 6 0.000007482 0.000038162 -0.000005599 12 1 -0.000006117 -0.000002162 0.000005390 13 1 0.000002941 -0.000006448 0.000006182 14 1 -0.000000130 -0.000014734 0.000008538 15 8 -0.000032771 -0.000057341 -0.000020546 16 16 0.000002381 0.000052452 -0.000026474 17 8 0.000004214 0.000009438 0.000035777 18 1 -0.000010297 0.000005390 -0.000005292 19 1 0.000000430 -0.000014262 0.000001510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068462 RMS 0.000024765 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000059011 RMS 0.000011706 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 --- 0.00033 0.00317 0.00780 0.01148 0.01231 Eigenvalues --- 0.01762 0.01806 0.02313 0.02665 0.02774 Eigenvalues --- 0.02982 0.03425 0.03737 0.04383 0.04580 Eigenvalues --- 0.05348 0.07473 0.08150 0.08910 0.09103 Eigenvalues --- 0.09383 0.10664 0.10920 0.11174 0.11241 Eigenvalues --- 0.14504 0.15119 0.15695 0.15871 0.16007 Eigenvalues --- 0.16695 0.19255 0.20704 0.24240 0.24997 Eigenvalues --- 0.25241 0.25459 0.26354 0.26495 0.27452 Eigenvalues --- 0.28064 0.28149 0.35817 0.37867 0.40882 Eigenvalues --- 0.48195 0.49692 0.52485 0.53148 0.53978 Eigenvalues --- 0.68855 Angle between quadratic step and forces= 69.12 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00066842 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63309 -0.00003 0.00000 -0.00019 -0.00019 2.63290 R2 2.64545 0.00004 0.00000 0.00020 0.00020 2.64565 R3 2.05753 0.00000 0.00000 0.00001 0.00001 2.05753 R4 2.66229 0.00003 0.00000 0.00019 0.00019 2.66248 R5 2.05759 0.00000 0.00000 0.00000 0.00000 2.05760 R6 2.65476 -0.00002 0.00000 -0.00018 -0.00018 2.65458 R7 2.81655 0.00001 0.00000 -0.00003 -0.00003 2.81652 R8 2.65749 0.00003 0.00000 0.00020 0.00020 2.65769 R9 2.84449 0.00001 0.00000 0.00002 0.00002 2.84451 R10 2.63350 -0.00003 0.00000 -0.00018 -0.00018 2.63332 R11 2.05952 -0.00001 0.00000 -0.00003 -0.00003 2.05949 R12 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R13 2.09684 -0.00001 0.00000 -0.00004 -0.00004 2.09679 R14 3.44472 0.00002 0.00000 0.00018 0.00018 3.44490 R15 2.09414 0.00000 0.00000 -0.00004 -0.00004 2.09409 R16 2.10127 -0.00001 0.00000 -0.00003 -0.00003 2.10124 R17 2.69686 0.00000 0.00000 0.00005 0.00005 2.69690 R18 2.09969 -0.00001 0.00000 -0.00006 -0.00006 2.09963 R19 3.18892 -0.00006 0.00000 -0.00044 -0.00044 3.18848 R20 2.76662 -0.00004 0.00000 -0.00008 -0.00008 2.76654 A1 2.09269 0.00000 0.00000 0.00002 0.00002 2.09271 A2 2.09554 0.00001 0.00000 0.00014 0.00014 2.09569 A3 2.09495 -0.00001 0.00000 -0.00016 -0.00016 2.09479 A4 2.10870 0.00000 0.00000 -0.00002 -0.00002 2.10868 A5 2.08658 0.00001 0.00000 0.00018 0.00018 2.08676 A6 2.08790 -0.00001 0.00000 -0.00016 -0.00016 2.08774 A7 2.08045 0.00000 0.00000 0.00000 0.00000 2.08045 A8 2.05701 0.00001 0.00000 0.00006 0.00006 2.05707 A9 2.14555 -0.00001 0.00000 -0.00007 -0.00007 2.14548 A10 2.08622 0.00001 0.00000 0.00004 0.00004 2.08626 A11 2.15995 0.00000 0.00000 0.00011 0.00011 2.16006 A12 2.03666 -0.00001 0.00000 -0.00015 -0.00015 2.03651 A13 2.10888 -0.00001 0.00000 -0.00005 -0.00005 2.10883 A14 2.08862 0.00000 0.00000 -0.00010 -0.00010 2.08852 A15 2.08569 0.00001 0.00000 0.00014 0.00014 2.08584 A16 2.08943 0.00000 0.00000 0.00002 0.00002 2.08945 A17 2.09658 -0.00001 0.00000 -0.00017 -0.00017 2.09642 A18 2.09717 0.00001 0.00000 0.00015 0.00015 2.09731 A19 1.91357 -0.00001 0.00000 -0.00009 -0.00009 1.91348 A20 1.98434 0.00000 0.00000 -0.00009 -0.00009 1.98425 A21 1.93627 0.00001 0.00000 0.00018 0.00018 1.93645 A22 1.87500 0.00000 0.00000 0.00003 0.00003 1.87503 A23 1.85337 0.00000 0.00000 0.00014 0.00014 1.85352 A24 1.89575 -0.00001 0.00000 -0.00016 -0.00016 1.89559 A25 1.92890 -0.00001 0.00000 -0.00015 -0.00015 1.92875 A26 2.00144 0.00000 0.00000 0.00014 0.00014 2.00157 A27 1.95184 0.00000 0.00000 -0.00001 -0.00001 1.95183 A28 1.88250 0.00000 0.00000 -0.00017 -0.00017 1.88234 A29 1.90876 0.00001 0.00000 0.00021 0.00021 1.90897 A30 1.78357 0.00000 0.00000 0.00000 0.00000 1.78357 A31 2.05559 0.00001 0.00000 0.00044 0.00044 2.05603 A32 1.69643 0.00000 0.00000 0.00016 0.00016 1.69659 A33 1.87780 -0.00001 0.00000 -0.00012 -0.00012 1.87767 A34 1.91621 0.00000 0.00000 0.00018 0.00018 1.91639 D1 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D2 3.13881 0.00000 0.00000 -0.00004 -0.00004 3.13877 D3 -3.13925 0.00000 0.00000 0.00001 0.00001 -3.13924 D4 -0.00068 0.00000 0.00000 -0.00002 -0.00002 -0.00070 D5 -0.00156 0.00000 0.00000 -0.00029 -0.00029 -0.00185 D6 -3.14048 0.00000 0.00000 -0.00031 -0.00031 -3.14078 D7 3.13793 0.00000 0.00000 -0.00031 -0.00031 3.13762 D8 -0.00099 0.00000 0.00000 -0.00032 -0.00032 -0.00131 D9 -0.00060 0.00001 0.00000 0.00046 0.00046 -0.00014 D10 -3.12270 0.00001 0.00000 0.00074 0.00074 -3.12195 D11 -3.13918 0.00000 0.00000 0.00050 0.00050 -3.13867 D12 0.02192 0.00001 0.00000 0.00078 0.00078 0.02270 D13 0.00227 -0.00001 0.00000 -0.00063 -0.00063 0.00164 D14 3.11410 -0.00001 0.00000 -0.00069 -0.00069 3.11340 D15 3.12332 -0.00001 0.00000 -0.00092 -0.00092 3.12240 D16 -0.04803 -0.00001 0.00000 -0.00099 -0.00099 -0.04902 D17 1.42592 0.00000 0.00000 0.00087 0.00087 1.42680 D18 -2.75833 0.00000 0.00000 0.00079 0.00079 -2.75754 D19 -0.61562 -0.00001 0.00000 0.00065 0.00065 -0.61497 D20 -1.69539 0.00000 0.00000 0.00116 0.00116 -1.69423 D21 0.40354 0.00000 0.00000 0.00108 0.00108 0.40462 D22 2.54626 0.00000 0.00000 0.00094 0.00094 2.54719 D23 -0.00365 0.00000 0.00000 0.00035 0.00035 -0.00330 D24 3.13571 0.00000 0.00000 0.00035 0.00035 3.13606 D25 -3.11754 0.00000 0.00000 0.00040 0.00040 -3.11714 D26 0.02182 0.00000 0.00000 0.00041 0.00041 0.02222 D27 -1.89698 0.00000 0.00000 -0.00003 -0.00003 -1.89702 D28 0.23511 0.00000 0.00000 -0.00027 -0.00027 0.23484 D29 2.25527 0.00000 0.00000 -0.00019 -0.00019 2.25507 D30 1.21562 0.00001 0.00000 -0.00009 -0.00009 1.21553 D31 -2.93547 0.00000 0.00000 -0.00033 -0.00033 -2.93580 D32 -0.91531 0.00000 0.00000 -0.00025 -0.00025 -0.91557 D33 0.00329 0.00000 0.00000 0.00012 0.00012 0.00340 D34 -3.14099 0.00000 0.00000 0.00013 0.00013 -3.14086 D35 -3.13607 0.00000 0.00000 0.00011 0.00011 -3.13596 D36 0.00284 0.00000 0.00000 0.00013 0.00013 0.00297 D37 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INSENSIBLY ONE BEGINS TO TWIST FACTS TO SUIT THEORIES RATHER THAN THEORIES TO SUIT FACTS. -- SHERLOCK HOLMES Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 12 19:51:52 2018.