Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9296. 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 18-Dec-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 3\Xylene-SO2 produ ct 2\xylene-so2 endo product pm62.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 2.81772 -1.07107 0.06497 C 1.58611 -1.39157 0.63656 C 0.53581 -0.45907 0.62372 C 0.72859 0.80045 0.0249 C 1.96901 1.10905 -0.55412 C 3.01062 0.18074 -0.53078 H -0.96167 -0.26975 2.15668 H 3.62839 -1.79826 0.07701 H 1.43652 -2.3705 1.0882 C -0.78856 -0.80167 1.20256 C -0.35709 1.83632 0.00154 H 2.12094 2.07755 -1.02955 H 3.96998 0.42723 -0.98184 H -0.28641 2.49434 -0.8904 S -2.08515 -0.29029 0.00739 O -1.70073 1.33608 -0.0438 O -1.80767 -0.98018 -1.24757 H -0.32935 2.45941 0.92132 H -0.88983 -1.87848 1.42386 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(10,15) 1.836 estimate D2E/DX2 ! ! R15 R(10,19) 1.104 estimate D2E/DX2 ! ! R16 R(11,14) 1.1107 estimate D2E/DX2 ! ! R17 R(11,16) 1.4345 estimate D2E/DX2 ! ! R18 R(11,18) 1.1113 estimate D2E/DX2 ! ! R19 R(15,16) 1.672 estimate D2E/DX2 ! ! R20 R(15,17) 1.4587 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.1 estimate D2E/DX2 ! ! A2 A(2,1,8) 119.9467 estimate D2E/DX2 ! ! A3 A(6,1,8) 119.9523 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.2565 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.8653 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) 120.6653 estimate D2E/DX2 ! ! A9 A(4,3,10) 119.6149 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.5566 estimate D2E/DX2 ! ! A11 A(3,4,11) 121.6722 estimate D2E/DX2 ! ! A12 A(5,4,11) 118.7675 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.439 estimate D2E/DX2 ! ! A14 A(4,5,12) 119.9207 estimate D2E/DX2 ! ! A15 A(6,5,12) 119.6398 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.9472 estimate D2E/DX2 ! ! A17 A(1,6,13) 120.0277 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.0236 estimate D2E/DX2 ! ! A19 A(3,10,7) 111.3948 estimate D2E/DX2 ! ! A20 A(3,10,15) 108.1637 estimate D2E/DX2 ! ! A21 A(3,10,19) 112.6357 estimate D2E/DX2 ! ! A22 A(7,10,15) 108.4859 estimate D2E/DX2 ! ! A23 A(7,10,19) 106.3687 estimate D2E/DX2 ! ! A24 A(15,10,19) 109.7174 estimate D2E/DX2 ! ! A25 A(4,11,14) 112.0488 estimate D2E/DX2 ! ! A26 A(4,11,16) 115.9385 estimate D2E/DX2 ! ! A27 A(4,11,18) 110.8584 estimate D2E/DX2 ! ! A28 A(14,11,16) 103.9362 estimate D2E/DX2 ! ! A29 A(14,11,18) 109.3237 estimate D2E/DX2 ! ! A30 A(16,11,18) 104.1858 estimate D2E/DX2 ! ! A31 A(10,15,16) 97.3822 estimate D2E/DX2 ! ! A32 A(10,15,17) 107.0955 estimate D2E/DX2 ! ! A33 A(16,15,17) 112.9526 estimate D2E/DX2 ! ! A34 A(11,16,15) 123.6156 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.3192 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) -0.0613 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -179.6192 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 179.5686 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 0.0107 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.3126 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 178.6241 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.2729 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -0.9614 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0713 estimate D2E/DX2 ! ! D14 D(2,3,4,11) -179.2094 estimate D2E/DX2 ! ! D15 D(10,3,4,5) -178.258 estimate D2E/DX2 ! ! D16 D(10,3,4,11) 2.4612 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 107.6174 estimate D2E/DX2 ! ! D18 D(2,3,10,15) -133.2432 estimate D2E/DX2 ! ! D19 D(2,3,10,19) -11.8093 estimate D2E/DX2 ! ! D20 D(4,3,10,7) -74.0698 estimate D2E/DX2 ! ! D21 D(4,3,10,15) 45.0697 estimate D2E/DX2 ! ! D22 D(4,3,10,19) 166.5036 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -0.4521 estimate D2E/DX2 ! ! D24 D(3,4,5,12) 179.2768 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) -150.0108 estimate D2E/DX2 ! ! D28 D(3,4,11,16) -30.9357 estimate D2E/DX2 ! ! D29 D(3,4,11,18) 87.5518 estimate D2E/DX2 ! ! D30 D(5,4,11,14) 30.703 estimate D2E/DX2 ! ! D31 D(5,4,11,16) 149.7781 estimate D2E/DX2 ! ! D32 D(5,4,11,18) -91.7344 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.4486 estimate D2E/DX2 ! ! D34 D(4,5,6,13) -179.9935 estimate D2E/DX2 ! ! D35 D(12,5,6,1) -179.2811 estimate D2E/DX2 ! ! D36 D(12,5,6,13) 0.2768 estimate D2E/DX2 ! ! D37 D(3,10,15,16) -59.2821 estimate D2E/DX2 ! ! D38 D(3,10,15,17) 57.542 estimate D2E/DX2 ! ! D39 D(7,10,15,16) 61.6817 estimate D2E/DX2 ! ! D40 D(7,10,15,17) 178.5058 estimate D2E/DX2 ! ! D41 D(19,10,15,16) 177.4972 estimate D2E/DX2 ! ! D42 D(19,10,15,17) -65.6786 estimate D2E/DX2 ! ! D43 D(4,11,16,15) 3.2029 estimate D2E/DX2 ! ! D44 D(14,11,16,15) 126.6253 estimate D2E/DX2 ! ! D45 D(18,11,16,15) -118.8939 estimate D2E/DX2 ! ! D46 D(10,15,16,11) 37.4032 estimate D2E/DX2 ! ! D47 D(17,15,16,11) -74.7311 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 2.817723 -1.071070 0.064968 2 6 0 1.586108 -1.391571 0.636562 3 6 0 0.535813 -0.459071 0.623724 4 6 0 0.728591 0.800449 0.024901 5 6 0 1.969008 1.109047 -0.554122 6 6 0 3.010624 0.180738 -0.530782 7 1 0 -0.961669 -0.269745 2.156677 8 1 0 3.628386 -1.798262 0.077011 9 1 0 1.436521 -2.370500 1.088202 10 6 0 -0.788561 -0.801667 1.202555 11 6 0 -0.357092 1.836323 0.001541 12 1 0 2.120942 2.077550 -1.029554 13 1 0 3.969980 0.427232 -0.981840 14 1 0 -0.286407 2.494343 -0.890402 15 16 0 -2.085149 -0.290291 0.007390 16 8 0 -1.700729 1.336082 -0.043798 17 8 0 -1.807674 -0.980181 -1.247572 18 1 0 -0.329354 2.459409 0.921319 19 1 0 -0.889826 -1.878481 1.423859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395104 0.000000 3 C 2.427728 1.404578 0.000000 4 C 2.805113 2.431957 1.407886 0.000000 5 C 2.420021 2.795967 2.429066 1.403259 0.000000 6 C 1.399697 2.421589 2.804805 2.429094 1.395445 7 H 4.393310 3.171815 2.151335 2.923485 4.223549 8 H 1.089095 2.156245 3.414138 3.894204 3.406510 9 H 2.154819 1.088419 2.163464 3.418580 3.884330 10 C 3.791038 2.511451 1.485390 2.501079 3.786942 11 C 4.305393 3.820808 2.540320 1.500763 2.499687 12 H 3.405479 3.885459 3.417661 2.163678 1.089549 13 H 2.160651 3.407362 3.893183 3.414589 2.156781 14 H 4.822917 4.575834 3.419251 2.176529 2.668150 15 S 4.964986 3.884173 2.697739 3.017806 4.325463 16 O 5.120803 4.325076 2.944534 2.488618 3.712000 17 O 4.808879 3.903455 3.043885 3.349996 4.371393 18 H 4.806424 4.310467 3.058529 2.162166 3.046781 19 H 4.030436 2.643325 2.165037 3.428268 4.583739 6 7 8 9 10 6 C 0.000000 7 H 4.817103 0.000000 8 H 2.160436 5.265926 0.000000 9 H 3.407011 3.362458 2.480773 0.000000 10 C 4.289916 1.106009 4.665777 2.724941 0.000000 11 C 3.790230 3.073377 5.394436 4.700557 2.930459 12 H 2.153649 5.016408 4.303347 4.973778 4.662339 13 H 1.088383 5.887039 2.488107 4.304741 5.378242 14 H 4.043823 4.169035 5.889648 5.527210 3.936535 15 S 5.145717 2.425297 5.909594 4.230554 1.836046 16 O 4.875328 2.822584 6.183702 4.986232 2.637312 17 O 5.007746 3.579016 5.654602 4.232449 2.659620 18 H 4.296090 3.061734 5.874038 5.145307 3.305235 19 H 4.824367 1.769241 4.715366 2.401383 1.103974 11 12 13 14 15 11 C 0.000000 12 H 2.694810 0.000000 13 H 4.655763 2.478864 0.000000 14 H 1.110653 2.447123 4.732667 0.000000 15 S 2.740201 4.936915 6.177216 3.434485 0.000000 16 O 1.434454 4.015801 5.819181 2.014600 1.671971 17 O 3.405461 4.983099 5.952538 3.809743 1.458722 18 H 1.111304 3.155261 5.122112 1.812567 3.388057 19 H 4.013298 5.543838 5.892488 4.984126 2.440805 16 17 18 19 16 O 0.000000 17 O 2.612582 0.000000 18 H 2.018411 4.326696 0.000000 19 H 3.625603 2.964107 4.402722 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 -2.823443 -0.914140 0.155662 2 6 0 -1.609013 -1.421604 -0.306892 3 6 0 -0.509645 -0.567297 -0.492339 4 6 0 -0.635846 0.804727 -0.202915 5 6 0 -1.859738 1.302800 0.269468 6 6 0 -2.950174 0.449688 0.443870 7 1 0 1.001430 -0.815210 -2.003442 8 1 0 -3.672379 -1.581260 0.298438 9 1 0 -1.511221 -2.484780 -0.518435 10 6 0 0.796231 -1.102728 -0.955356 11 6 0 0.504437 1.760059 -0.401369 12 1 0 -1.960526 2.361461 0.506524 13 1 0 -3.896336 0.843249 0.810563 14 1 0 0.466402 2.608990 0.313766 15 16 0 2.114377 -0.397430 0.110530 16 8 0 1.818730 1.214564 -0.220461 17 8 0 1.795295 -0.763540 1.486037 18 1 0 0.513920 2.154533 -1.440261 19 1 0 0.839623 -2.205314 -0.921017 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9721053 0.7881564 0.6593734 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.335533461237 -1.727474061007 0.294159365937 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 -3.040593887223 -2.686442926089 -0.579941368291 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 -0.963089931866 -1.072036557799 -0.930385817991 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 -1.201574448038 1.520713418471 -0.383454552484 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 -3.514395757491 2.461934819586 0.509219839306 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 -5.575021151714 0.849787755081 0.838793636702 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 1.892429311948 -1.540523210099 -3.785955978882 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 -6.939791050733 -2.988148941115 0.563965807056 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 -2.855793577919 -4.695554148854 -0.979700961537 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 1.504658711328 -2.083853474963 -1.805361785968 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 0.953248675621 3.326028621198 -0.758476684750 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 -3.704857532009 4.462514536533 0.957191946194 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 -7.363008690812 1.593510128377 1.531741878773 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 0.881372785365 4.930277409623 0.592931167201 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 S15 Shell 15 SPD 6 bf 39 - 47 3.995592669449 -0.751034554097 0.208871150757 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 O16 Shell 16 SP 6 bf 48 - 51 3.436902027249 2.295193573737 -0.416611232120 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 O17 Shell 17 SP 6 bf 52 - 55 3.392616635997 -1.442881919398 2.808203690293 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 0.971167247710 4.071477791570 -2.721698349915 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 1.586656993011 -4.167439502071 -1.740469381160 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 344.5165803972 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=1902639. 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) = -0.772090664832E-01 A.U. after 22 cycles NFock= 21 Conv=0.51D-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 -0.78448 -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 -- 0.21652 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 0.31539 -0.19848 -0.10292 0.37635 2 1PX 0.02194 0.09701 -0.04158 0.05713 0.03212 3 1PY 0.00956 0.07478 -0.03667 -0.10402 0.00179 4 1PZ -0.00437 -0.01678 0.00614 -0.03642 -0.00978 5 2 C 1S 0.07680 0.32294 -0.16512 0.21085 0.25498 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 -0.04450 0.03820 9 3 C 1S 0.19457 0.34956 -0.04125 0.38890 -0.09620 10 1PX 0.05638 -0.10115 0.08502 0.08821 -0.08684 11 1PY 0.01967 0.05662 0.05000 -0.11833 -0.14883 12 1PZ 0.00798 0.03381 -0.01973 -0.05005 0.00393 13 4 C 1S 0.15490 0.37769 0.06917 -0.05805 -0.39549 14 1PX 0.04274 -0.07703 0.13681 0.08760 -0.02962 15 1PY -0.03902 -0.05921 0.06419 -0.17608 -0.08997 16 1PZ -0.00762 0.00820 -0.02402 -0.06267 0.00664 17 5 C 1S 0.05697 0.34203 -0.09841 -0.30888 -0.19514 18 1PX 0.02430 0.02681 0.05761 0.04200 -0.16312 19 1PY -0.02306 -0.11714 0.05820 0.02391 -0.04633 20 1PZ -0.00957 -0.03181 -0.00511 -0.00847 0.04527 21 6 C 1S 0.03573 0.31781 -0.18347 -0.29506 0.18299 22 1PX 0.02043 0.11109 -0.03773 -0.04991 -0.04416 23 1PY -0.00580 -0.04054 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 -0.06507 -0.03930 0.15807 27 9 H 1S 0.02611 0.09301 -0.05304 0.10821 0.10442 28 10 C 1S 0.23713 0.08122 0.03029 0.44594 -0.06249 29 1PX 0.02371 -0.08406 0.00719 -0.09485 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 -0.16166 -0.27354 33 1PX 0.03384 -0.04594 0.14918 -0.02103 0.20559 34 1PY -0.07554 -0.04640 -0.08138 -0.02183 -0.00200 35 1PZ 0.01619 0.00655 0.01612 -0.02698 0.00383 36 12 H 1S 0.01624 0.10328 -0.01906 -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 S 1S 0.57343 -0.16795 -0.05310 0.02660 0.08318 40 1PX -0.18068 0.00705 -0.02524 -0.06852 0.01272 41 1PY 0.00908 0.03229 0.17730 -0.05010 0.14032 42 1PZ 0.17273 -0.12590 -0.18237 -0.16482 -0.05021 43 1D 0 0.04642 -0.02785 -0.04171 -0.02203 -0.01827 44 1D+1 -0.00803 0.01164 0.01764 0.02248 0.00243 45 1D-1 -0.03035 0.01488 0.01051 0.01860 -0.00605 46 1D+2 -0.01174 0.00535 -0.01145 0.00945 -0.02365 47 1D-2 0.00447 -0.00419 -0.01567 0.00949 -0.00717 48 16 O 1S 0.28674 0.04789 0.62553 -0.17030 0.43314 49 1PX -0.06856 -0.05933 -0.19120 0.05577 0.05897 50 1PY -0.12483 0.03424 -0.00036 -0.04991 -0.09654 51 1PZ 0.03416 -0.02235 -0.02803 -0.01731 0.01975 52 17 O 1S 0.47865 -0.25614 -0.33198 -0.23449 -0.09929 53 1PX 0.03299 -0.02937 -0.03627 -0.03361 -0.00041 54 1PY 0.07715 -0.02918 -0.00915 -0.03138 0.01706 55 1PZ -0.26289 0.10949 0.11418 0.04293 0.01596 56 18 H 1S 0.04504 0.06658 0.13794 -0.06160 -0.12117 57 19 H 1S 0.08334 0.02787 -0.00767 0.19464 -0.01523 6 7 8 9 10 O O O O O Eigenvalues -- -0.92023 -0.86486 -0.80820 -0.78448 -0.70461 1 1 C 1S 0.16989 0.27187 0.26244 -0.05533 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 -0.06099 0.05360 -0.00963 -0.08696 -0.00472 5 2 C 1S 0.34552 -0.12296 -0.03925 0.32049 -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 -0.19302 -0.16120 -0.25310 -0.12622 10 1PX -0.15117 0.19073 -0.00128 -0.08267 0.11633 11 1PY -0.03962 -0.07804 0.20599 -0.26097 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 -0.15111 15 1PY 0.00845 0.14586 0.07414 0.30332 0.05242 16 1PZ -0.04356 -0.03746 -0.00944 0.10264 0.05280 17 5 C 1S -0.30932 -0.13755 -0.13249 0.31339 0.11180 18 1PX 0.11909 -0.12389 0.21328 0.04145 0.23509 19 1PY 0.02668 0.02521 -0.00370 0.18038 0.01846 20 1PZ -0.03193 0.04041 -0.06722 0.02102 -0.07043 21 6 C 1S -0.28324 0.24965 -0.17781 -0.18812 -0.20468 22 1PX -0.04487 -0.12301 -0.02666 0.12725 0.08330 23 1PY -0.14700 -0.12007 -0.20097 0.17252 -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 -0.02448 0.17948 27 9 H 1S 0.15214 -0.02694 -0.04105 0.24964 -0.07714 28 10 C 1S -0.26096 0.32739 -0.12668 0.09283 0.24588 29 1PX -0.08940 0.08035 0.17922 0.12729 0.02550 30 1PY -0.02482 -0.04386 0.10275 -0.13030 -0.09304 31 1PZ 0.00391 -0.04208 0.05287 -0.02629 -0.19547 32 11 C 1S 0.29790 0.32566 0.02520 0.07284 -0.19853 33 1PX 0.03505 0.01378 -0.24014 -0.03425 0.01501 34 1PY 0.03577 0.08801 -0.06864 0.12857 -0.10315 35 1PZ -0.00676 -0.03948 0.00167 0.02828 0.04942 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 -0.01148 0.10597 -0.12046 39 15 S 1S -0.22251 0.00795 0.35015 0.15177 -0.29712 40 1PX 0.05611 -0.07150 -0.02059 0.00508 -0.00106 41 1PY -0.06074 -0.17854 0.09496 -0.02703 -0.02839 42 1PZ 0.18550 -0.07077 -0.11447 -0.05803 -0.01110 43 1D 0 0.02962 0.01206 -0.02341 -0.00319 0.00671 44 1D+1 -0.02319 0.01484 0.01149 0.00597 0.00561 45 1D-1 -0.01077 0.01949 0.00231 0.00735 0.00313 46 1D+2 0.01404 0.02817 -0.01680 -0.00666 -0.00350 47 1D-2 -0.00425 0.01284 -0.00615 0.00658 0.00745 48 16 O 1S -0.03996 -0.24067 -0.19235 -0.00987 0.20684 49 1PX -0.14976 -0.16742 0.10767 0.03657 0.05966 50 1PY 0.20094 0.15141 -0.28472 -0.01873 0.09290 51 1PZ -0.02206 -0.06617 0.04776 0.01341 -0.01938 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 0.04362 -0.00283 -0.06215 55 1PZ -0.00101 -0.01522 -0.08311 -0.04581 0.17359 56 18 H 1S 0.13886 0.18010 -0.00250 0.04491 -0.14358 57 19 H 1S -0.10166 0.17164 -0.11246 0.12374 0.16663 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 -0.04393 0.06565 -0.14793 0.07912 2 1PX 0.22499 0.03884 -0.20315 0.18032 0.23956 3 1PY 0.13193 0.28155 0.05860 0.11928 0.02088 4 1PZ -0.03986 0.01497 0.11119 -0.00573 -0.06157 5 2 C 1S -0.05145 -0.00928 -0.09744 0.13778 -0.03222 6 1PX -0.07156 0.15466 0.18511 -0.02246 -0.17053 7 1PY 0.23884 0.15512 0.04438 -0.19486 0.21823 8 1PZ 0.07876 -0.06578 0.01963 0.01277 0.09284 9 3 C 1S -0.07894 -0.03200 0.09507 -0.20779 0.04338 10 1PX -0.16264 -0.18181 0.04113 -0.06426 0.13270 11 1PY 0.08481 -0.15893 -0.16574 0.03851 -0.02853 12 1PZ 0.10261 -0.07637 0.10411 0.10115 -0.04456 13 4 C 1S -0.06494 -0.00212 0.01749 0.16378 -0.19069 14 1PX -0.20311 -0.11453 -0.07733 0.15204 0.15273 15 1PY -0.14762 0.17596 0.05860 0.09808 -0.03104 16 1PZ 0.05719 -0.03243 0.22025 0.10869 0.04622 17 5 C 1S 0.00091 -0.12165 0.00719 -0.13430 0.03484 18 1PX 0.01969 0.12996 0.21948 0.02454 -0.20404 19 1PY -0.24668 -0.14399 0.06634 -0.25652 0.05536 20 1PZ -0.04392 -0.11208 0.03023 0.01160 0.12431 21 6 C 1S -0.07062 0.06366 -0.04039 0.15703 -0.04723 22 1PX 0.28187 -0.00388 -0.09860 -0.02974 0.26676 23 1PY -0.09113 -0.20519 -0.17946 0.03639 0.00380 24 1PZ -0.09965 -0.06060 0.04067 0.05134 -0.05668 25 7 H 1S 0.01102 0.12649 -0.18945 0.04478 0.10858 26 8 H 1S -0.17747 -0.15625 0.12516 -0.22501 -0.10401 27 9 H 1S -0.18726 -0.08271 -0.06590 0.20303 -0.19397 28 10 C 1S 0.02795 0.04666 0.00635 0.02162 0.05163 29 1PX 0.25742 -0.01499 -0.13107 0.19413 -0.12621 30 1PY -0.07228 -0.18352 -0.18458 -0.16199 0.24052 31 1PZ 0.03625 -0.21996 0.22648 -0.06389 -0.09498 32 11 C 1S -0.00887 0.10825 -0.03839 0.00488 0.06933 33 1PX 0.26722 -0.22735 0.03974 -0.07671 -0.02037 34 1PY 0.09816 0.26268 0.11268 -0.28911 0.10203 35 1PZ -0.03260 -0.06302 0.41936 0.29177 0.28520 36 12 H 1S -0.16148 -0.17346 0.04339 -0.24553 0.09346 37 13 H 1S -0.23488 -0.02918 0.00266 0.12019 -0.19927 38 14 H 1S 0.01755 0.16278 0.21596 -0.02944 0.21918 39 15 S 1S 0.14037 0.01167 0.02145 -0.07912 -0.06593 40 1PX -0.03523 0.17938 -0.01269 -0.08756 -0.08651 41 1PY -0.26570 0.19158 -0.06899 0.01358 0.22386 42 1PZ -0.05226 0.02040 0.13565 -0.03924 0.02115 43 1D 0 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0.85009 38 14 H 1S 0.00000 0.00000 0.85355 39 15 S 1S 0.00000 0.00000 0.00000 1.83438 40 1PX 0.00000 0.00000 0.00000 0.00000 1.07473 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 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 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 0.73857 42 1PZ 0.00000 0.76695 43 1D 0 0.00000 0.00000 0.09151 44 1D+1 0.00000 0.00000 0.00000 0.09338 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.10802 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 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 1D+2 0.05198 47 1D-2 0.00000 0.01775 48 16 O 1S 0.00000 0.00000 1.86245 49 1PX 0.00000 0.00000 0.00000 1.38013 50 1PY 0.00000 0.00000 0.00000 0.00000 1.46551 51 1PZ 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 1PZ 1.87778 52 17 O 1S 0.00000 1.88394 53 1PX 0.00000 0.00000 1.77187 54 1PY 0.00000 0.00000 0.00000 1.65141 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.36794 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 0.86075 57 19 H 1S 0.00000 0.81078 Gross orbital populations: 1 1 1 C 1S 1.10528 2 1PX 1.02437 3 1PY 1.00491 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 1.02285 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 1.17274 32 11 C 1S 1.09685 33 1PX 0.80119 34 1PY 0.99356 35 1PZ 1.11937 36 12 H 1S 0.85288 37 13 H 1S 0.85009 38 14 H 1S 0.85355 39 15 S 1S 1.83438 40 1PX 1.07473 41 1PY 0.73857 42 1PZ 0.76695 43 1D 0 0.09151 44 1D+1 0.09338 45 1D-1 0.10802 46 1D+2 0.05198 47 1D-2 0.01775 48 16 O 1S 1.86245 49 1PX 1.38013 50 1PY 1.46551 51 1PZ 1.87778 52 17 O 1S 1.88394 53 1PX 1.77187 54 1PY 1.65141 55 1PZ 1.36794 56 18 H 1S 0.86075 57 19 H 1S 0.81078 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111152 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 4.111323 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125201 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.164445 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 0.807118 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 0.850091 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.853552 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.777251 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.585866 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.675154 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860755 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 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.810779 Mulliken charges: 1 1 C -0.111152 2 C -0.194253 3 C 0.100500 4 C -0.111323 5 C -0.125201 6 C -0.164445 7 H 0.192882 8 H 0.145570 9 H 0.153795 10 C -0.609073 11 C -0.010967 12 H 0.147115 13 H 0.149909 14 H 0.146448 15 S 1.222749 16 O -0.585866 17 O -0.675154 18 H 0.139245 19 H 0.189221 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034418 2 C -0.040458 3 C 0.100500 4 C -0.111323 5 C 0.021914 6 C -0.014536 10 C -0.226969 11 C 0.274726 15 S 1.222749 16 O -0.585866 17 O -0.675154 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6184 Y= 0.1598 Z= -3.7742 Tot= 3.8279 N-N= 3.445165803972D+02 E-N=-6.173551704897D+02 KE=-3.445378784303D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160610 -0.946821 2 O -1.103384 -1.079035 3 O -1.066609 -0.930372 4 O -0.999372 -0.990454 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 -0.773746 10 O -0.704609 -0.677334 11 O -0.649154 -0.585668 12 O -0.614000 -0.546833 13 O -0.605528 -0.563889 14 O -0.579895 -0.574306 15 O -0.567251 -0.527884 16 O -0.547351 -0.484170 17 O -0.528226 -0.507403 18 O -0.526362 -0.456190 19 O -0.514897 -0.487297 20 O -0.490340 -0.426837 21 O -0.477016 -0.449574 22 O -0.468104 -0.387541 23 O -0.447663 -0.433643 24 O -0.439972 -0.360065 25 O -0.406693 -0.299234 26 O -0.398218 -0.294312 27 O -0.359301 -0.384733 28 O -0.351571 -0.381440 29 O -0.323498 -0.280618 30 V 0.000631 -0.244964 31 V 0.004607 -0.274506 32 V 0.011890 -0.160588 33 V 0.030057 -0.154389 34 V 0.053171 -0.121437 35 V 0.090118 -0.236924 36 V 0.115163 -0.137756 37 V 0.123885 -0.211235 38 V 0.138620 -0.195343 39 V 0.160813 -0.229685 40 V 0.169831 -0.217470 41 V 0.174435 -0.173056 42 V 0.178791 -0.214514 43 V 0.181034 -0.221548 44 V 0.188141 -0.220744 45 V 0.193079 -0.243354 46 V 0.200373 -0.248419 47 V 0.202286 -0.261649 48 V 0.209570 -0.247693 49 V 0.211051 -0.232290 50 V 0.216525 -0.130292 51 V 0.220709 -0.229564 52 V 0.222612 -0.147362 53 V 0.223792 -0.208093 54 V 0.227153 -0.189567 55 V 0.237556 -0.121035 56 V 0.241777 -0.103812 57 V 0.274402 -0.031708 Total kinetic energy from orbitals=-3.445378784303D+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 0.000059448 0.000034049 0.000099002 2 6 0.000042111 0.000026430 0.000033507 3 6 0.000020193 -0.000043447 -0.000045136 4 6 -0.000026824 -0.000000619 -0.000070610 5 6 0.000028190 -0.000037869 -0.000018304 6 6 0.000034244 0.000034561 0.000064110 7 1 0.000004841 -0.000022199 -0.000015698 8 1 -0.000002667 0.000013988 0.000014354 9 1 0.000003353 0.000005517 0.000004366 10 6 0.000014173 -0.000084011 -0.000066281 11 6 -0.000134515 0.000024913 -0.000184816 12 1 0.000001808 -0.000006060 -0.000002607 13 1 -0.000000980 0.000005028 0.000010964 14 1 -0.000058482 -0.000154009 0.000127583 15 16 -0.000073890 -0.000019891 0.000052627 16 8 0.000216965 0.000118028 0.000249235 17 8 -0.000108896 0.000198327 -0.000022812 18 1 -0.000021138 -0.000099366 -0.000211384 19 1 0.000002066 0.000006630 -0.000018100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249235 RMS 0.000082225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000263109 RMS 0.000093700 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 0.46253 Eigenvalues --- 0.92148 RFO step: Lambda=-2.13573572D-05 EMin= 1.07664524D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00689360 RMS(Int)= 0.00002378 Iteration 2 RMS(Cart)= 0.00002890 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 2.65439 R5 2.05681 0.00000 0.00000 -0.00001 -0.00001 2.05680 R6 2.66052 -0.00002 0.00000 0.00022 0.00022 2.66073 R7 2.80698 0.00007 0.00000 0.00039 0.00039 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 2.05674 0.00000 0.00000 -0.00001 -0.00001 2.05673 R13 2.09005 -0.00002 0.00000 -0.00008 -0.00008 2.08998 R14 3.46962 0.00010 0.00000 0.00050 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 2.70997 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 2.75659 -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 2.09204 -0.00001 0.00000 -0.00015 -0.00015 2.09189 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 2.10537 A9 2.08767 -0.00007 0.00000 0.00100 0.00099 2.08867 A10 2.08666 0.00000 0.00000 -0.00016 -0.00016 2.08649 A11 2.12358 -0.00007 0.00000 0.00072 0.00071 2.12429 A12 2.07288 0.00007 0.00000 -0.00061 -0.00060 2.07228 A13 2.10206 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 2.09347 -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 0.00004 0.00004 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 1.89072 A21 1.96586 -0.00005 0.00000 -0.00012 -0.00012 1.96574 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 2.02351 0.00023 0.00000 0.00176 0.00175 2.02526 A27 1.93484 -0.00010 0.00000 -0.00091 -0.00091 1.93394 A28 1.81403 -0.00003 0.00000 0.00006 0.00007 1.81410 A29 1.90806 0.00001 0.00000 -0.00020 -0.00020 1.90786 A30 1.81839 -0.00017 0.00000 -0.00132 -0.00132 1.81707 A31 1.69964 -0.00009 0.00000 0.00057 0.00056 1.70020 A32 1.86917 0.00026 0.00000 0.00175 0.00175 1.87092 A33 1.97139 -0.00016 0.00000 -0.00119 -0.00119 1.97021 A34 2.15750 0.00002 0.00000 0.00045 0.00044 2.15794 D1 -0.00557 -0.00007 0.00000 -0.00246 -0.00246 -0.00804 D2 3.12879 0.00000 0.00000 0.00069 0.00069 3.12948 D3 -3.14070 -0.00005 0.00000 -0.00208 -0.00208 3.14040 D4 -0.00634 0.00002 0.00000 0.00107 0.00107 -0.00527 D5 -0.00107 0.00002 0.00000 0.00083 0.00083 -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 3.11758 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 0.00125 0.00003 0.00000 0.00135 0.00135 0.00259 D14 -3.12779 0.00008 0.00000 0.00624 0.00625 -3.12155 D15 -3.11119 -0.00001 0.00000 -0.00341 -0.00342 -3.11461 D16 0.04296 0.00004 0.00000 0.00148 0.00148 0.04444 D17 1.87828 -0.00011 0.00000 -0.01084 -0.01083 1.86744 D18 -2.32553 -0.00024 0.00000 -0.01168 -0.01168 -2.33721 D19 -0.20611 -0.00006 0.00000 -0.00930 -0.00930 -0.21541 D20 -1.29276 -0.00007 0.00000 -0.00602 -0.00602 -1.29878 D21 0.78661 -0.00020 0.00000 -0.00686 -0.00686 0.77975 D22 2.90604 -0.00002 0.00000 -0.00448 -0.00448 2.90155 D23 -0.00789 -0.00008 0.00000 -0.00298 -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 -2.61818 0.00001 0.00000 0.00503 0.00503 -2.61315 D28 -0.53993 0.00017 0.00000 0.00679 0.00679 -0.53314 D29 1.52807 0.00003 0.00000 0.00559 0.00559 1.53366 D30 0.53587 0.00006 0.00000 0.00988 0.00988 0.54575 D31 2.61412 0.00022 0.00000 0.01164 0.01164 2.62576 D32 -1.60107 0.00009 0.00000 0.01045 0.01045 -1.59062 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 -3.12905 -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 3.11551 -0.00006 0.00000 0.00365 0.00365 3.11917 D41 3.09791 0.00003 0.00000 0.00284 0.00284 3.10075 D42 -1.14631 -0.00011 0.00000 0.00231 0.00231 -1.14400 D43 0.05590 -0.00021 0.00000 -0.00859 -0.00859 0.04731 D44 2.21003 -0.00004 0.00000 -0.00684 -0.00684 2.20319 D45 -2.07509 -0.00010 0.00000 -0.00754 -0.00753 -2.08262 D46 0.65281 0.00001 0.00000 0.00280 0.00280 0.65561 D47 -1.30430 -0.00019 0.00000 0.00090 0.00090 -1.30340 Item Value Threshold Converged? Maximum Force 0.000263 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.036050 0.001800 NO RMS Displacement 0.006892 0.001200 NO Predicted change in Energy=-1.071141D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.820887 -1.069166 0.069231 2 6 0 1.587461 -1.392044 0.635539 3 6 0 0.535267 -0.461656 0.618779 4 6 0 0.727733 0.797904 0.019674 5 6 0 1.969098 1.107566 -0.556898 6 6 0 3.013011 0.182049 -0.527878 7 1 0 -0.956752 -0.277966 2.156827 8 1 0 3.633413 -1.794153 0.086155 9 1 0 1.438802 -2.370349 1.088821 10 6 0 -0.788278 -0.805333 1.199399 11 6 0 -0.356513 1.835371 -0.001532 12 1 0 2.121054 2.076233 -1.031974 13 1 0 3.973654 0.430430 -0.975130 14 1 0 -0.290216 2.490065 -0.895857 15 16 0 -2.091279 -0.285483 0.014496 16 8 0 -1.701689 1.339512 -0.035330 17 8 0 -1.826751 -0.971115 -1.245522 18 1 0 -0.321608 2.461441 0.915517 19 1 0 -0.890060 -1.882972 1.416322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395096 0.000000 3 C 2.427989 1.404641 0.000000 4 C 2.805298 2.431932 1.408000 0.000000 5 C 2.419864 2.795640 2.429105 1.403322 0.000000 6 C 1.399639 2.421466 2.805066 2.429317 1.395413 7 H 4.388008 3.166783 2.150687 2.926160 4.224288 8 H 1.089078 2.156254 3.414344 3.894374 3.406381 9 H 2.154715 1.088414 2.163428 3.418556 3.884005 10 C 3.791169 2.511236 1.485599 2.502081 3.787728 11 C 4.305486 3.821139 2.540944 1.500792 2.499320 12 H 3.405284 3.885134 3.417688 2.163662 1.089543 13 H 2.160636 3.407283 3.893439 3.414773 2.156774 14 H 4.824777 4.576201 3.418801 2.176654 2.670336 15 S 4.974588 3.891439 2.700914 3.020030 4.330559 16 O 5.125071 4.327814 2.945512 2.489670 3.714904 17 O 4.831017 3.920767 3.051933 3.354927 4.382190 18 H 4.801735 4.309557 3.060521 2.161251 3.041105 19 H 4.030888 2.643624 2.165126 3.428553 4.583852 6 7 8 9 10 6 C 0.000000 7 H 4.814382 0.000000 8 H 2.160395 5.258909 0.000000 9 H 3.406844 3.355203 2.480657 0.000000 10 C 4.290478 1.105969 4.665665 2.724223 0.000000 11 C 3.790013 3.079772 5.394501 4.701075 2.932912 12 H 2.153517 5.018326 4.303177 4.973463 4.663331 13 H 1.088376 5.883866 2.488143 4.304617 5.378818 14 H 4.046437 4.174344 5.891836 5.527393 3.936725 15 S 5.154273 2.424209 5.920584 4.238196 1.836313 16 O 4.879623 2.824309 6.188532 4.988935 2.638036 17 O 5.026738 3.579571 5.680154 4.250982 2.661493 18 H 4.289370 3.073860 5.868570 5.145413 3.312126 19 H 4.824747 1.768853 4.715829 2.401748 1.103958 11 12 13 14 15 11 C 0.000000 12 H 2.694097 0.000000 13 H 4.655330 2.478715 0.000000 14 H 1.110331 2.450307 4.735923 0.000000 15 S 2.740017 4.941310 6.186703 3.431652 0.000000 16 O 1.434057 4.018634 5.824017 2.014084 1.671787 17 O 3.403744 4.991702 5.973452 3.803021 1.458668 18 H 1.110927 3.147650 5.113592 1.811872 3.389567 19 H 4.015104 5.544030 5.892926 4.982915 2.441314 16 17 18 19 16 O 0.000000 17 O 2.611360 0.000000 18 H 2.016794 4.326429 0.000000 19 H 3.626354 2.965516 4.409974 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 -2.829074 -0.912915 0.154412 2 6 0 -1.613037 -1.422997 -0.300961 3 6 0 -0.511667 -0.570657 -0.484036 4 6 0 -0.637268 0.802206 -0.197792 5 6 0 -1.861992 1.302264 0.270508 6 6 0 -2.954781 0.451361 0.440662 7 1 0 0.993839 -0.829087 -1.998011 8 1 0 -3.679916 -1.578371 0.293432 9 1 0 -1.516356 -2.486450 -0.511588 10 6 0 0.793272 -1.108982 -0.947012 11 6 0 0.501938 1.757882 -0.400944 12 1 0 -1.962571 2.361617 0.504518 13 1 0 -3.902072 0.847077 0.802062 14 1 0 0.468189 2.605704 0.315223 15 16 0 2.118326 -0.395843 0.105467 16 8 0 1.817890 1.214005 -0.230686 17 8 0 1.812085 -0.753799 1.485972 18 1 0 0.504673 2.153665 -1.438975 19 1 0 0.836845 -2.211296 -0.905449 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9767420 0.7856591 0.6574025 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 344.4169621777 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 3\Xylene-SO2 product 2\xylene-so2 endo product pm62.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=1902639. 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) = -0.772252893104E-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 -0.000002459 -0.000041323 -0.000033000 2 6 0.000027445 0.000083088 0.000169724 3 6 -0.000059670 0.000052718 -0.000008997 4 6 -0.000050542 -0.000150648 0.000101714 5 6 0.000023381 0.000087614 0.000164364 6 6 0.000006273 0.000004292 -0.000017705 7 1 0.000006909 0.000012683 0.000061913 8 1 0.000001883 0.000008249 0.000021146 9 1 -0.000019939 -0.000027897 -0.000050345 10 6 0.000011986 0.000057303 -0.000310711 11 6 -0.000099493 -0.000059232 -0.000288126 12 1 -0.000028025 -0.000022265 -0.000076594 13 1 -0.000002631 0.000002646 -0.000004017 14 1 0.000031731 -0.000086774 -0.000048142 15 16 0.000024583 -0.000133922 0.000083036 16 8 0.000088624 0.000007517 0.000296183 17 8 0.000010213 0.000130450 0.000042803 18 1 0.000040211 0.000079688 0.000000354 19 1 -0.000010479 -0.000004187 -0.000103598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310711 RMS 0.000093512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000178336 RMS 0.000057089 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 1.1260D-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 --- 0.21105 0.21693 0.22000 0.22644 0.23617 Eigenvalues --- 0.24406 0.24776 0.31305 0.32504 0.32656 Eigenvalues --- 0.33033 0.33246 0.34522 0.34875 0.34918 Eigenvalues --- 0.34999 0.35003 0.37596 0.39524 0.40649 Eigenvalues --- 0.41477 0.44350 0.45289 0.45804 0.46259 Eigenvalues --- 0.92108 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.44425085D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.08314 -1.08314 Iteration 1 RMS(Cart)= 0.01384043 RMS(Int)= 0.00010894 Iteration 2 RMS(Cart)= 0.00012940 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 -0.00005 2.63629 R2 2.64493 0.00002 -0.00012 -0.00003 -0.00014 2.64479 R3 2.05806 0.00000 -0.00003 -0.00002 -0.00005 2.05801 R4 2.65439 -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 2.70997 -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 0.00005 0.00015 0.00019 2.09380 A4 2.09918 -0.00001 0.00033 0.00034 0.00066 2.09984 A5 2.09189 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 2.10537 -0.00001 -0.00068 -0.00153 -0.00216 2.10321 A9 2.08867 -0.00002 0.00108 0.00168 0.00268 2.09135 A10 2.08649 0.00002 -0.00018 -0.00009 -0.00025 2.08624 A11 2.12429 0.00003 0.00076 0.00185 0.00253 2.12681 A12 2.07228 -0.00005 -0.00065 -0.00175 -0.00235 2.06992 A13 2.10234 -0.00001 0.00030 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 -0.00028 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 1.94134 A20 1.89072 0.00015 0.00315 0.00352 0.00661 1.89733 A21 1.96574 -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 1.95583 A26 2.02526 0.00004 0.00190 0.00148 0.00328 2.02854 A27 1.93394 -0.00006 -0.00098 -0.00102 -0.00198 1.93196 A28 1.81410 0.00006 0.00007 0.00063 0.00074 1.81484 A29 1.90786 0.00002 -0.00021 -0.00002 -0.00023 1.90763 A30 1.81707 -0.00004 -0.00143 -0.00016 -0.00156 1.81551 A31 1.70020 -0.00002 0.00061 0.00036 0.00090 1.70110 A32 1.87092 0.00005 0.00190 0.00050 0.00240 1.87333 A33 1.97021 -0.00011 -0.00128 -0.00199 -0.00327 1.96694 A34 2.15794 -0.00002 0.00048 0.00031 0.00068 2.15863 D1 -0.00804 0.00000 -0.00267 0.00100 -0.00167 -0.00971 D2 3.12948 -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 -0.00316 -0.00200 -0.00728 D5 -0.00023 0.00001 0.00090 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 0.00099 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 -3.11461 0.00004 -0.00370 0.00150 -0.00221 -3.11682 D16 0.04444 0.00003 0.00160 0.00111 0.00270 0.04714 D17 1.86744 -0.00005 -0.01174 -0.01018 -0.02191 1.84554 D18 -2.33721 -0.00008 -0.01265 -0.00908 -0.02175 -2.35896 D19 -0.21541 -0.00005 -0.01008 -0.00925 -0.01933 -0.23474 D20 -1.29878 -0.00008 -0.00652 -0.01011 -0.01662 -1.31540 D21 0.77975 -0.00010 -0.00743 -0.00901 -0.01647 0.76328 D22 2.90155 -0.00007 -0.00486 -0.00918 -0.01405 2.88751 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 -2.61315 0.00005 0.00545 0.01213 0.01760 -2.59555 D28 -0.53314 0.00014 0.00735 0.01342 0.02079 -0.51235 D29 1.53366 0.00008 0.00606 0.01347 0.01952 1.55318 D30 0.54575 0.00003 0.01071 0.01173 0.02245 0.56820 D31 2.62576 0.00013 0.01261 0.01302 0.02564 2.65141 D32 -1.59062 0.00007 0.01131 0.01307 0.02437 -1.56625 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 0.00291 0.00158 0.00519 D37 -1.02987 0.00007 0.00519 0.00489 0.01011 -1.01977 D38 1.00856 -0.00004 0.00462 0.00302 0.00764 1.01620 D39 1.08073 0.00007 0.00453 0.00593 0.01046 1.09120 D40 3.11917 -0.00005 0.00396 0.00406 0.00800 3.12717 D41 3.10075 0.00006 0.00308 0.00503 0.00812 3.10888 D42 -1.14400 -0.00006 0.00250 0.00316 0.00566 -1.13834 D43 0.04731 -0.00015 -0.00931 -0.01793 -0.02725 0.02006 D44 2.20319 -0.00012 -0.00740 -0.01759 -0.02500 2.17819 D45 -2.08262 -0.00008 -0.00816 -0.01742 -0.02557 -2.10820 D46 0.65561 0.00000 0.00303 0.00872 0.01172 0.66732 D47 -1.30340 -0.00001 0.00098 0.00859 0.00957 -1.29383 Item Value Threshold Converged? Maximum Force 0.000178 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.058133 0.001800 NO RMS Displacement 0.013836 0.001200 NO Predicted change in Energy=-1.619472D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.825936 -1.065571 0.077480 2 6 0 1.590308 -1.391461 0.637153 3 6 0 0.534712 -0.465023 0.613264 4 6 0 0.726540 0.794495 0.013969 5 6 0 1.969357 1.106077 -0.558534 6 6 0 3.016536 0.184583 -0.522161 7 1 0 -0.949621 -0.299429 2.159063 8 1 0 3.641032 -1.787432 0.101213 9 1 0 1.442236 -2.369889 1.090400 10 6 0 -0.787725 -0.813575 1.193164 11 6 0 -0.355426 1.834284 -0.008019 12 1 0 2.119727 2.073413 -1.036875 13 1 0 3.978349 0.435293 -0.965567 14 1 0 -0.298355 2.476290 -0.911708 15 16 0 -2.101300 -0.276579 0.028712 16 8 0 -1.703083 1.346089 -0.014551 17 8 0 -1.857514 -0.949958 -1.241860 18 1 0 -0.304839 2.472613 0.899559 19 1 0 -0.889636 -1.893887 1.395938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395067 0.000000 3 C 2.428462 1.404685 0.000000 4 C 2.805591 2.431636 1.407955 0.000000 5 C 2.419565 2.794824 2.428924 1.403366 0.000000 6 C 1.399565 2.421167 2.805464 2.429714 1.395371 7 H 4.378902 3.155944 2.149456 2.933873 4.228618 8 H 1.089050 2.156269 3.414702 3.894641 3.406195 9 H 2.154502 1.088430 2.163278 3.418223 3.883192 10 C 3.790355 2.509610 1.485467 2.503875 3.788801 11 C 4.305523 3.821984 2.542667 1.500765 2.497592 12 H 3.404957 3.884327 3.417438 2.163532 1.089568 13 H 2.160694 3.407122 3.893830 3.415081 2.156775 14 H 4.825398 4.574442 3.416265 2.176172 2.672963 15 S 4.990245 3.903990 2.706617 3.023921 4.338991 16 O 5.131918 4.331896 2.946525 2.491614 3.720261 17 O 4.867106 3.951340 3.065843 3.361184 4.397630 18 H 4.795446 4.311787 3.068634 2.159651 3.027444 19 H 4.028637 2.641650 2.164024 3.427719 4.581876 6 7 8 9 10 6 C 0.000000 7 H 4.811822 0.000000 8 H 2.160425 5.246236 0.000000 9 H 3.406479 3.339135 2.480414 0.000000 10 C 4.290811 1.106127 4.664187 2.721286 0.000000 11 C 3.788929 3.098717 5.394482 4.702466 2.939538 12 H 2.153341 5.026459 4.302992 4.972647 4.664874 13 H 1.088370 5.881158 2.488435 4.304407 5.379150 14 H 4.048725 4.190274 5.892717 5.524812 3.936138 15 S 5.168016 2.421835 5.938209 4.250386 1.835700 16 O 4.886878 2.828433 6.196122 4.992238 2.638296 17 O 5.055840 3.579628 5.721819 4.282989 2.663154 18 H 4.276435 3.112284 5.861334 5.151554 3.334429 19 H 4.822585 1.768686 4.713237 2.399492 1.103891 11 12 13 14 15 11 C 0.000000 12 H 2.691116 0.000000 13 H 4.653567 2.478508 0.000000 14 H 1.109992 2.454607 4.739069 0.000000 15 S 2.739557 4.947222 6.201411 3.422468 0.000000 16 O 1.433373 4.023434 5.832037 2.013829 1.671377 17 O 3.395679 5.000123 6.004378 3.778776 1.458501 18 H 1.110729 3.128523 5.096574 1.811283 3.397602 19 H 4.019420 5.542049 5.890592 4.977277 2.439902 16 17 18 19 16 O 0.000000 17 O 2.608059 0.000000 18 H 2.014879 4.325560 0.000000 19 H 3.626102 2.964079 4.433362 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 -2.838454 -0.910079 0.152955 2 6 0 -1.620583 -1.424816 -0.292068 3 6 0 -0.515314 -0.576562 -0.470913 4 6 0 -0.639360 0.797776 -0.191364 5 6 0 -1.865255 1.302074 0.269397 6 6 0 -2.961796 0.455195 0.435086 7 1 0 0.982094 -0.862674 -1.986191 8 1 0 -3.692246 -1.572633 0.287462 9 1 0 -1.525213 -2.489460 -0.497299 10 6 0 0.788057 -1.122689 -0.928714 11 6 0 0.498534 1.754109 -0.398532 12 1 0 -1.963634 2.362057 0.501595 13 1 0 -3.909984 0.854840 0.789730 14 1 0 0.473557 2.594949 0.325655 15 16 0 2.124733 -0.394143 0.097109 16 8 0 1.816992 1.210879 -0.253172 17 8 0 1.838878 -0.731689 1.486920 18 1 0 0.487075 2.159691 -1.432501 19 1 0 0.830682 -2.224044 -0.867264 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9852683 0.7816773 0.6542812 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 344.2775739189 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 3\Xylene-SO2 product 2\xylene-so2 endo product pm62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003194 -0.001194 -0.000247 Ang= 0.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.772484983008E-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 -0.000034845 -0.000078671 -0.000082138 2 6 0.000043866 -0.000062451 0.000017039 3 6 -0.000014983 0.000244369 -0.000055359 4 6 -0.000109149 -0.000338720 0.000338493 5 6 0.000060564 0.000117277 0.000029719 6 6 -0.000019361 -0.000000192 -0.000065594 7 1 0.000031231 0.000032246 0.000137258 8 1 0.000006349 0.000005846 0.000021828 9 1 0.000009574 -0.000020510 0.000010215 10 6 -0.000189783 0.000197726 -0.000252228 11 6 -0.000064326 -0.000062540 -0.000391431 12 1 0.000008526 0.000018733 -0.000010738 13 1 0.000000901 0.000004873 0.000004359 14 1 0.000128243 0.000020641 -0.000265728 15 16 0.000102800 -0.000117142 0.000013057 16 8 -0.000060155 0.000058140 0.000518173 17 8 0.000152969 -0.000113168 -0.000054436 18 1 -0.000010956 0.000234604 0.000174509 19 1 -0.000041467 -0.000141061 -0.000086999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000518173 RMS 0.000145788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000307323 RMS 0.000085286 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 2.6964D-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 0.09401 0.10323 0.12366 0.12503 Eigenvalues --- 0.15786 0.15999 0.16000 0.16002 0.16008 Eigenvalues --- 0.21219 0.21714 0.22000 0.22643 0.23690 Eigenvalues --- 0.24557 0.25802 0.31352 0.32509 0.32913 Eigenvalues --- 0.33112 0.33421 0.34853 0.34916 0.34987 Eigenvalues --- 0.35000 0.35607 0.38696 0.39698 0.40807 Eigenvalues --- 0.41478 0.44524 0.45347 0.45805 0.46263 Eigenvalues --- 0.92348 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.47045925D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.78749 -0.76195 -0.02554 Iteration 1 RMS(Cart)= 0.01694767 RMS(Int)= 0.00019098 Iteration 2 RMS(Cart)= 0.00022091 RMS(Int)= 0.00006093 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006093 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 -0.00007 2.63622 R2 2.64479 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 0.00002 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 2.05910 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 2.10049 A9 2.09135 0.00002 0.00214 0.00128 0.00326 2.09461 A10 2.08624 0.00002 -0.00020 -0.00021 -0.00037 2.08586 A11 2.12681 0.00016 0.00201 0.00213 0.00393 2.13075 A12 2.06992 -0.00017 -0.00187 -0.00190 -0.00362 2.06631 A13 2.10291 -0.00002 0.00045 0.00027 0.00068 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 1.94134 0.00001 -0.00140 -0.00030 -0.00169 1.93965 A20 1.89733 -0.00007 0.00528 0.00139 0.00658 1.90392 A21 1.96441 0.00001 -0.00105 -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 1.95583 -0.00010 -0.00021 -0.00094 -0.00109 1.95474 A26 2.02854 -0.00015 0.00263 0.00084 0.00318 2.03172 A27 1.93196 0.00008 -0.00158 0.00002 -0.00149 1.93047 A28 1.81484 0.00016 0.00058 0.00126 0.00195 1.81678 A29 1.90763 0.00002 -0.00019 0.00017 -0.00004 1.90758 A30 1.81551 0.00001 -0.00126 -0.00132 -0.00250 1.81301 A31 1.70110 0.00011 0.00072 -0.00005 0.00051 1.70161 A32 1.87333 -0.00019 0.00194 -0.00009 0.00186 1.87519 A33 1.96694 0.00002 -0.00260 -0.00071 -0.00330 1.96364 A34 2.15863 -0.00008 0.00055 -0.00060 -0.00035 2.15827 D1 -0.00971 0.00003 -0.00138 -0.00088 -0.00227 -0.01198 D2 3.12701 0.00000 -0.00192 0.00104 -0.00089 3.12612 D3 3.13919 0.00000 -0.00101 -0.00200 -0.00302 3.13617 D4 -0.00728 -0.00002 -0.00155 -0.00008 -0.00164 -0.00891 D5 0.00122 -0.00001 0.00116 0.00010 0.00126 0.00248 D6 -3.13319 -0.00001 0.00113 -0.00068 0.00045 -3.13273 D7 3.13551 0.00001 0.00079 0.00122 0.00201 3.13751 D8 0.00110 0.00001 0.00076 0.00043 0.00120 0.00230 D9 0.00625 -0.00001 -0.00041 0.00074 0.00033 0.00659 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 0.00639 -0.00092 0.00546 -3.10817 D15 -3.11682 0.00004 -0.00183 0.00061 -0.00123 -3.11804 D16 0.04714 -0.00002 0.00217 -0.00049 0.00166 0.04880 D17 1.84554 0.00000 -0.01753 -0.00718 -0.02470 1.82084 D18 -2.35896 0.00008 -0.01743 -0.00601 -0.02348 -2.38244 D19 -0.23474 -0.00004 -0.01546 -0.00679 -0.02226 -0.25700 D20 -1.31540 -0.00005 -0.01324 -0.00760 -0.02084 -1.33624 D21 0.76328 0.00003 -0.01314 -0.00643 -0.01962 0.74367 D22 2.88751 -0.00009 -0.01118 -0.00720 -0.01840 2.86911 D23 -0.01412 0.00003 -0.00263 -0.00097 -0.00361 -0.01773 D24 3.12584 -0.00001 -0.00296 0.00063 -0.00234 3.12350 D25 3.10584 0.00010 -0.00646 0.00015 -0.00629 3.09955 D26 -0.03739 0.00005 -0.00679 0.00175 -0.00502 -0.04241 D27 -2.59555 0.00007 0.01399 0.01301 0.02706 -2.56850 D28 -0.51235 0.00009 0.01655 0.01458 0.03117 -0.48118 D29 1.55318 0.00006 0.01552 0.01344 0.02894 1.58212 D30 0.56820 0.00001 0.01793 0.01190 0.02987 0.59807 D31 2.65141 0.00002 0.02049 0.01346 0.03398 2.68539 D32 -1.56625 0.00000 0.01946 0.01233 0.03176 -1.53449 D33 0.01075 -0.00002 0.00085 0.00083 0.00169 0.01244 D34 -3.13803 -0.00002 0.00088 0.00162 0.00250 -3.13553 D35 -3.12921 0.00002 0.00118 -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 -1.01024 D38 1.01620 -0.00003 0.00613 0.00056 0.00670 1.02290 D39 1.09120 -0.00001 0.00835 0.00206 0.01042 1.10162 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 0.00452 0.00110 0.00561 -1.13273 D43 0.02006 -0.00009 -0.02168 -0.02061 -0.04229 -0.02223 D44 2.17819 -0.00019 -0.01986 -0.02033 -0.04020 2.13799 D45 -2.10820 -0.00011 -0.02033 -0.02017 -0.04047 -2.14866 D46 0.66732 0.00007 0.00930 0.01266 0.02190 0.68922 D47 -1.29383 0.00022 0.00756 0.01301 0.02058 -1.27325 Item Value Threshold Converged? Maximum Force 0.000307 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.056172 0.001800 NO RMS Displacement 0.016934 0.001200 NO Predicted change in Energy=-1.451181D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.830895 -1.062075 0.085762 2 6 0 1.593047 -1.391400 0.638374 3 6 0 0.533941 -0.468717 0.608259 4 6 0 0.724926 0.790885 0.009112 5 6 0 1.969310 1.104545 -0.559482 6 6 0 3.019902 0.187347 -0.515788 7 1 0 -0.942041 -0.326697 2.163213 8 1 0 3.648932 -1.780259 0.117130 9 1 0 1.446210 -2.369722 1.092384 10 6 0 -0.787505 -0.823703 1.186765 11 6 0 -0.354678 1.833541 -0.016496 12 1 0 2.118553 2.071186 -1.039716 13 1 0 3.983165 0.441128 -0.954244 14 1 0 -0.310028 2.455838 -0.934580 15 16 0 -2.111198 -0.266314 0.045547 16 8 0 -1.704338 1.354173 0.014726 17 8 0 -1.887239 -0.922700 -1.237452 18 1 0 -0.284675 2.490858 0.876288 19 1 0 -0.889944 -1.907580 1.370836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395028 0.000000 3 C 2.429213 1.404975 0.000000 4 C 2.806144 2.431455 1.407853 0.000000 5 C 2.419279 2.793953 2.428797 1.403629 0.000000 6 C 1.399515 2.420836 2.806048 2.430370 1.395316 7 H 4.369397 3.144105 2.148622 2.944133 4.235267 8 H 1.089016 2.156286 3.415336 3.895159 3.406029 9 H 2.154201 1.088485 2.163430 3.418064 3.882374 10 C 3.789703 2.507995 1.485565 2.506234 3.790455 11 C 4.306150 3.823968 2.545654 1.501110 2.495434 12 H 3.404623 3.883509 3.417298 2.163656 1.089630 13 H 2.160778 3.406942 3.894404 3.415627 2.156751 14 H 4.825164 4.571337 3.412574 2.175719 2.676205 15 S 5.005911 3.916465 2.711895 3.026978 4.346937 16 O 5.139226 4.335881 2.947051 2.493722 3.726623 17 O 4.902153 3.981306 3.078126 3.363585 4.409346 18 H 4.791142 4.319070 3.082378 2.158980 3.010605 19 H 4.026281 2.639733 2.163169 3.426924 4.579777 6 7 8 9 10 6 C 0.000000 7 H 4.810227 0.000000 8 H 2.160495 5.232240 0.000000 9 H 3.406072 3.320296 2.480035 0.000000 10 C 4.291534 1.106502 4.662735 2.718191 0.000000 11 C 3.787749 3.124541 5.395026 4.705340 2.948918 12 H 2.153086 5.037443 4.302788 4.971877 4.667202 13 H 1.088358 5.879264 2.488798 4.304150 5.379871 14 H 4.050910 4.211682 5.892706 5.520777 3.934905 15 S 5.181612 2.419729 5.956195 4.263255 1.834455 16 O 4.895036 2.832388 6.204245 4.995467 2.637689 17 O 5.082621 3.579546 5.763635 4.316699 2.663840 18 H 4.261956 3.166532 5.855939 5.164096 3.366830 19 H 4.820267 1.769114 4.710561 2.397650 1.104158 11 12 13 14 15 11 C 0.000000 12 H 2.687067 0.000000 13 H 4.651352 2.478139 0.000000 14 H 1.110012 2.461101 4.742463 0.000000 15 S 2.738357 4.953030 6.216215 3.408075 0.000000 16 O 1.432602 4.029945 5.841254 2.014683 1.671067 17 O 3.381766 5.004880 6.033397 3.740835 1.458454 18 H 1.110869 3.102048 5.076091 1.811384 3.410031 19 H 4.025814 5.540072 5.888092 4.968970 2.437541 16 17 18 19 16 O 0.000000 17 O 2.604910 0.000000 18 H 2.012408 4.323018 0.000000 19 H 3.625094 2.961039 4.467346 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 -2.848417 -0.906062 0.151097 2 6 0 -1.628694 -1.426594 -0.281827 3 6 0 -0.518804 -0.583125 -0.456922 4 6 0 -0.640506 0.792894 -0.185242 5 6 0 -1.867728 1.302504 0.266864 6 6 0 -2.968739 0.460577 0.427617 7 1 0 0.970482 -0.904177 -1.972022 8 1 0 -3.705954 -1.564862 0.279813 9 1 0 -1.535720 -2.492493 -0.481866 10 6 0 0.783043 -1.139341 -0.907170 11 6 0 0.496719 1.750337 -0.393459 12 1 0 -1.963899 2.363606 0.495129 13 1 0 -3.918081 0.865283 0.773284 14 1 0 0.483166 2.578928 0.345039 15 16 0 2.130787 -0.393407 0.089020 16 8 0 1.816950 1.205401 -0.282171 17 8 0 1.863437 -0.704510 1.488601 18 1 0 0.468729 2.173281 -1.420281 19 1 0 0.824343 -2.239325 -0.820594 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9945117 0.7778641 0.6512598 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 344.1466418964 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 3\Xylene-SO2 product 2\xylene-so2 endo product pm62.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=1902639. 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) = -0.772715726163E-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 -0.000112351 -0.000102616 -0.000060812 2 6 0.000050115 -0.000031162 0.000018422 3 6 0.000021044 0.000325480 -0.000178172 4 6 -0.000192041 -0.000410589 0.000452006 5 6 0.000102163 0.000142112 0.000083526 6 6 -0.000085919 0.000040320 -0.000101016 7 1 0.000069370 0.000004534 0.000093665 8 1 -0.000005635 -0.000013240 -0.000024117 9 1 -0.000002429 -0.000005096 0.000002478 10 6 -0.000200043 0.000213051 -0.000075764 11 6 0.000100921 -0.000079319 -0.000460167 12 1 0.000007234 0.000017191 0.000017256 13 1 -0.000004409 -0.000008895 -0.000019630 14 1 0.000193810 0.000017288 -0.000333174 15 16 0.000046061 -0.000051754 -0.000112456 16 8 -0.000167399 0.000135916 0.000737412 17 8 0.000238485 -0.000332384 -0.000193821 18 1 -0.000041661 0.000284299 0.000194947 19 1 -0.000017316 -0.000145135 -0.000040584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000737412 RMS 0.000190816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000370812 RMS 0.000127171 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 3.6864D-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 --- 0.02830 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 0.23686 Eigenvalues --- 0.24561 0.26309 0.31414 0.32514 0.32947 Eigenvalues --- 0.33125 0.33422 0.34862 0.34916 0.34995 Eigenvalues --- 0.35000 0.35602 0.39245 0.40258 0.41469 Eigenvalues --- 0.41969 0.44731 0.45347 0.45805 0.46631 Eigenvalues --- 0.93410 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-4.15492449D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.92608 -0.25146 -0.95199 0.27738 Iteration 1 RMS(Cart)= 0.03153101 RMS(Int)= 0.00071919 Iteration 2 RMS(Cart)= 0.00082053 RMS(Int)= 0.00025872 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00025872 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 -0.00030 2.63592 R2 2.64470 0.00005 -0.00015 0.00000 -0.00004 2.64466 R3 2.05794 0.00000 -0.00009 -0.00004 -0.00012 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 2.05910 0.00001 0.00014 0.00002 0.00016 2.05927 R12 2.05670 0.00000 -0.00002 -0.00001 -0.00004 2.05666 R13 2.09099 0.00008 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 0.00015 2.09777 R17 2.70723 0.00020 -0.00201 -0.00049 -0.00263 2.70459 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 0.00010 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 2.10049 -0.00012 -0.00380 -0.00160 -0.00491 2.09558 A9 2.09461 0.00007 0.00456 0.00176 0.00574 2.10036 A10 2.08586 0.00002 -0.00047 -0.00025 -0.00055 2.08531 A11 2.13075 0.00024 0.00515 0.00293 0.00725 2.13799 A12 2.06631 -0.00026 -0.00477 -0.00265 -0.00677 2.05954 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 2.08662 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 1.93636 A20 1.90392 -0.00021 0.00975 0.00154 0.01099 1.91491 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 -0.00034 1.85514 A24 1.91243 -0.00004 -0.00248 -0.00041 -0.00271 1.90972 A25 1.95474 -0.00017 -0.00133 -0.00147 -0.00255 1.95219 A26 2.03172 -0.00023 0.00467 0.00122 0.00465 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 1.70161 0.00014 0.00092 -0.00079 -0.00054 1.70107 A32 1.87519 -0.00033 0.00286 0.00010 0.00300 1.87819 A33 1.96364 0.00014 -0.00493 -0.00030 -0.00513 1.95852 A34 2.15827 -0.00015 0.00001 -0.00137 -0.00269 2.15559 D1 -0.01198 0.00008 -0.00255 0.00013 -0.00245 -0.01442 D2 3.12612 0.00000 -0.00268 0.00095 -0.00175 3.12438 D3 3.13617 0.00006 -0.00304 0.00008 -0.00297 3.13320 D4 -0.00891 -0.00001 -0.00316 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 3.13751 0.00000 0.00240 0.00012 0.00251 3.14002 D8 0.00230 0.00000 0.00178 -0.00007 0.00171 0.00402 D9 0.00659 -0.00005 -0.00045 -0.00014 -0.00057 0.00602 D10 3.13275 -0.00011 0.00539 0.00060 0.00595 3.13870 D11 -3.13152 0.00002 -0.00032 -0.00096 -0.00126 -3.13278 D12 -0.00535 -0.00003 0.00552 -0.00022 0.00525 -0.00010 D13 0.00818 -0.00004 0.00404 -0.00005 0.00399 0.01216 D14 -3.10817 -0.00012 0.00867 -0.00125 0.00735 -3.10082 D15 -3.11804 0.00002 -0.00168 -0.00076 -0.00245 -3.12049 D16 0.04880 -0.00006 0.00295 -0.00196 0.00092 0.04971 D17 1.82084 0.00004 -0.03465 -0.00991 -0.04453 1.77631 D18 -2.38244 0.00019 -0.03318 -0.00890 -0.04223 -2.42468 D19 -0.25700 0.00001 -0.03108 -0.00878 -0.03991 -0.29691 D20 -1.33624 -0.00002 -0.02885 -0.00918 -0.03802 -1.37426 D21 0.74367 0.00013 -0.02737 -0.00817 -0.03573 0.70794 D22 2.86911 -0.00005 -0.02527 -0.00805 -0.03341 2.83570 D23 -0.01773 0.00009 -0.00470 0.00025 -0.00448 -0.02221 D24 3.12350 0.00000 -0.00490 0.00099 -0.00394 3.11955 D25 3.09955 0.00018 -0.00904 0.00148 -0.00749 3.09206 D26 -0.04241 0.00009 -0.00924 0.00222 -0.00696 -0.04937 D27 -2.56850 0.00007 0.03553 0.01960 0.05537 -2.51312 D28 -0.48118 0.00004 0.04101 0.02213 0.06331 -0.41787 D29 1.58212 0.00005 0.03842 0.02018 0.05854 1.64067 D30 0.59807 -0.00002 0.04006 0.01838 0.05861 0.65668 D31 2.68539 -0.00004 0.04554 0.02091 0.06654 2.75193 D32 -1.53449 -0.00004 0.04295 0.01897 0.06178 -1.47272 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 -1.01024 -0.00012 0.01431 0.00120 0.01573 -0.99451 D38 1.02290 0.00000 0.01018 0.00058 0.01082 1.03372 D39 1.10162 -0.00008 0.01555 0.00133 0.01694 1.11856 D40 3.13477 0.00003 0.01142 0.00071 0.01203 -3.13639 D41 3.11731 0.00000 0.01250 0.00129 0.01392 3.13123 D42 -1.13273 0.00011 0.00837 0.00067 0.00901 -1.12372 D43 -0.02223 -0.00006 -0.05517 -0.03095 -0.08609 -0.10832 D44 2.13799 -0.00026 -0.05220 -0.03047 -0.08267 2.05533 D45 -2.14866 -0.00014 -0.05264 -0.03029 -0.08274 -2.23140 D46 0.68922 0.00012 0.02740 0.01927 0.04642 0.73564 D47 -1.27325 0.00037 0.02526 0.01964 0.04491 -1.22834 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000127 0.000300 YES Maximum Displacement 0.108302 0.001800 NO RMS Displacement 0.031459 0.001200 NO Predicted change in Energy=-2.514915D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.839022 -1.055954 0.100248 2 6 0 1.597725 -1.391113 0.641084 3 6 0 0.532638 -0.475112 0.600053 4 6 0 0.722174 0.784687 0.001929 5 6 0 1.969550 1.102754 -0.558717 6 6 0 3.025530 0.192686 -0.503655 7 1 0 -0.928377 -0.377051 2.170099 8 1 0 3.661457 -1.768402 0.143041 9 1 0 1.452661 -2.369593 1.095492 10 6 0 -0.787250 -0.841907 1.175293 11 6 0 -0.353811 1.831437 -0.032578 12 1 0 2.116875 2.068460 -1.041615 13 1 0 3.990939 0.451592 -0.934273 14 1 0 -0.334357 2.412981 -0.977954 15 16 0 -2.127334 -0.247612 0.076024 16 8 0 -1.704069 1.368600 0.072037 17 8 0 -1.936734 -0.870791 -1.228848 18 1 0 -0.248442 2.526199 0.828118 19 1 0 -0.890963 -1.931527 1.324860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394867 0.000000 3 C 2.430348 1.405401 0.000000 4 C 2.806897 2.430887 1.407398 0.000000 5 C 2.418727 2.792338 2.428400 1.404078 0.000000 6 C 1.399495 2.420222 2.806891 2.431364 1.395117 7 H 4.351837 3.122082 2.146911 2.962248 4.246674 8 H 1.088950 2.156243 3.416280 3.895839 3.405665 9 H 2.153637 1.088556 2.163553 3.417451 3.880822 10 C 3.788322 2.505017 1.485781 2.510170 3.793210 11 C 4.306838 3.827158 2.550722 1.501539 2.491145 12 H 3.404014 3.881963 3.416817 2.163850 1.089717 13 H 2.160982 3.406580 3.895226 3.416468 2.156634 14 H 4.823522 4.563480 3.403361 2.174344 2.683363 15 S 5.031768 3.937378 2.720627 3.031638 4.360142 16 O 5.149654 4.340699 2.946342 2.496503 3.736843 17 O 4.960708 4.032341 3.098264 3.365296 4.427529 18 H 4.784773 4.334588 3.109657 2.158136 2.978086 19 H 4.022324 2.636885 2.161742 3.424934 4.575725 6 7 8 9 10 6 C 0.000000 7 H 4.806968 0.000000 8 H 2.160668 5.206861 0.000000 9 H 3.405358 3.285475 2.479389 0.000000 10 C 4.292615 1.107090 4.659928 2.712453 0.000000 11 C 3.785151 3.171645 5.395559 4.710047 2.965398 12 H 2.152576 5.056598 4.302401 4.970385 4.671066 13 H 1.088338 5.875666 2.489486 4.303706 5.380939 14 H 4.055060 4.248221 5.891275 5.510502 3.928852 15 S 5.204027 2.416486 5.985598 4.284680 1.832321 16 O 4.907474 2.837404 6.215681 4.998649 2.635160 17 O 5.126495 3.579582 5.833312 4.374582 2.664965 18 H 4.235304 3.269876 5.848098 5.189800 3.428554 19 H 4.816084 1.769809 4.706148 2.395222 1.104717 11 12 13 14 15 11 C 0.000000 12 H 2.679295 0.000000 13 H 4.646922 2.477479 0.000000 14 H 1.110094 2.476143 4.749436 0.000000 15 S 2.734890 4.962521 6.240421 3.377039 0.000000 16 O 1.431209 4.040994 5.855483 2.017257 1.670722 17 O 3.352424 5.010589 6.080525 3.662474 1.458551 18 H 1.111123 3.049615 5.038092 1.811656 3.433644 19 H 4.036219 5.535990 5.883529 4.948486 2.433880 16 17 18 19 16 O 0.000000 17 O 2.600252 0.000000 18 H 2.007621 4.315204 0.000000 19 H 3.622367 2.956386 4.531104 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 -2.865069 -0.898611 0.147552 2 6 0 -1.642592 -1.429230 -0.264331 3 6 0 -0.524551 -0.594372 -0.432106 4 6 0 -0.641877 0.784309 -0.174734 5 6 0 -1.871585 1.303768 0.260487 6 6 0 -2.980084 0.470581 0.413391 7 1 0 0.950303 -0.979000 -1.944089 8 1 0 -3.728628 -1.551034 0.267647 9 1 0 -1.553678 -2.497359 -0.454455 10 6 0 0.774700 -1.168688 -0.867599 11 6 0 0.494964 1.743193 -0.381505 12 1 0 -1.963719 2.366885 0.481343 13 1 0 -3.931030 0.884088 0.743836 14 1 0 0.504192 2.544851 0.386328 15 16 0 2.140691 -0.392775 0.075496 16 8 0 1.815559 1.193291 -0.336809 17 8 0 1.904068 -0.654253 1.490773 18 1 0 0.437472 2.202781 -1.391489 19 1 0 0.813581 -2.264812 -0.735694 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112731 0.7717129 0.6464221 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 343.9589508985 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 3\Xylene-SO2 product 2\xylene-so2 endo product pm62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.006946 -0.001809 0.000005 Ang= 0.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.773084432744E-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 -0.000187785 -0.000134930 -0.000059362 2 6 0.000089185 -0.000107416 -0.000053480 3 6 -0.000008117 0.000397794 -0.000249274 4 6 -0.000218392 -0.000413302 0.000646633 5 6 0.000199387 0.000163184 0.000039444 6 6 -0.000143950 0.000069390 -0.000150066 7 1 0.000083783 -0.000021230 0.000036059 8 1 -0.000006735 -0.000029879 -0.000069038 9 1 -0.000004898 0.000014030 0.000027966 10 6 -0.000206847 0.000072297 0.000189096 11 6 0.000302468 0.000028171 -0.000636261 12 1 0.000017492 0.000037642 0.000086495 13 1 0.000000240 -0.000025487 -0.000030930 14 1 0.000252490 0.000003070 -0.000437288 15 16 -0.000081643 -0.000042227 -0.000263254 16 8 -0.000352071 0.000334068 0.001082199 17 8 0.000342028 -0.000616801 -0.000388480 18 1 -0.000091206 0.000377390 0.000216488 19 1 0.000014571 -0.000105765 0.000013054 ------------------------------------------------------------------- Cartesian Forces: Max 0.001082199 RMS 0.000273270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000655777 RMS 0.000198854 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=-2.51D-05 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 2.42D-01 DXNew= 6.1997D-01 7.2566D-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 0.12382 0.12516 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.17562 Eigenvalues --- 0.21597 0.21999 0.22249 0.22766 0.23694 Eigenvalues --- 0.24583 0.26291 0.31468 0.32516 0.32997 Eigenvalues --- 0.33138 0.33389 0.34860 0.34913 0.34989 Eigenvalues --- 0.35000 0.35185 0.39262 0.40628 0.41461 Eigenvalues --- 0.43609 0.44816 0.45438 0.45815 0.47093 Eigenvalues --- 0.94768 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-8.42048417D-06. DidBck=T Rises=F RFO-DIIS coefs: -3.80915 9.21780 -2.67827 -2.76931 1.03893 Iteration 1 RMS(Cart)= 0.05445644 RMS(Int)= 0.00242508 Iteration 2 RMS(Cart)= 0.00271172 RMS(Int)= 0.00101239 Iteration 3 RMS(Cart)= 0.00000563 RMS(Int)= 0.00101239 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00101239 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63592 -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 0.00019 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 2.83474 R10 2.63639 -0.00011 0.00128 -0.00045 0.00099 2.63738 R11 2.05927 0.00000 -0.00018 0.00004 -0.00015 2.05912 R12 2.05666 0.00001 0.00009 -0.00005 0.00003 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 3.46782 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 2.70459 0.00047 0.00479 -0.00171 0.00257 2.70716 R18 2.09972 0.00040 -0.00106 0.00055 -0.00051 2.09920 R19 3.15721 0.00058 -0.00043 -0.00120 -0.00147 3.15574 R20 2.75626 0.00066 -0.00171 0.00041 -0.00129 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 2.09226 A7 2.08721 0.00005 0.00108 0.00010 0.00136 2.08857 A8 2.09558 -0.00022 0.00852 -0.00027 0.01019 2.10577 A9 2.10036 0.00017 -0.00962 0.00018 -0.01164 2.08872 A10 2.08531 -0.00001 0.00074 0.00025 0.00165 2.08696 A11 2.13799 0.00035 -0.01388 0.00207 -0.01503 2.12297 A12 2.05954 -0.00034 0.01316 -0.00239 0.01329 2.07284 A13 2.10471 -0.00003 -0.00167 0.00002 -0.00229 2.10242 A14 2.09186 0.00000 0.00063 0.00023 0.00117 2.09303 A15 2.08662 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 -0.00060 0.00034 -0.00028 2.09550 A18 2.09511 0.00001 -0.00030 -0.00014 -0.00046 2.09465 A19 1.93636 0.00007 0.00651 -0.00109 0.00543 1.94180 A20 1.91491 -0.00040 -0.01540 0.00036 -0.01610 1.89880 A21 1.95985 0.00008 0.00462 -0.00061 0.00453 1.96438 A22 1.88564 0.00034 0.00104 0.00220 0.00318 1.88882 A23 1.85514 -0.00005 0.00095 0.00024 0.00100 1.85614 A24 1.90972 -0.00001 0.00287 -0.00100 0.00255 1.91227 A25 1.95219 -0.00024 0.00650 -0.00150 0.00601 1.95820 A26 2.03637 -0.00035 -0.00450 -0.00017 -0.00948 2.02689 A27 1.92851 0.00028 0.00033 0.00033 0.00175 1.93026 A28 1.82161 0.00029 -0.01344 0.00258 -0.00897 1.81265 A29 1.90758 0.00001 -0.00037 0.00061 -0.00007 1.90751 A30 1.80807 0.00004 0.01137 -0.00172 0.01082 1.81889 A31 1.70107 0.00024 0.00580 -0.00202 0.00121 1.70228 A32 1.87819 -0.00053 -0.00390 0.00017 -0.00352 1.87466 A33 1.95852 0.00028 0.00571 -0.00043 0.00565 1.96417 A34 2.15559 -0.00026 0.01209 -0.00191 0.00487 2.16045 D1 -0.01442 0.00013 0.00141 -0.00002 0.00129 -0.01313 D2 3.12438 0.00003 -0.00049 0.00059 0.00000 3.12438 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 -0.00235 0.00087 -0.00148 0.00298 D6 -3.13154 -0.00003 -0.00159 0.00066 -0.00087 -3.13242 D7 3.14002 -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 -0.00063 0.00126 0.00728 D10 3.13870 -0.00015 -0.00820 0.00167 -0.00676 3.13194 D11 -3.13278 0.00003 0.00371 -0.00124 0.00255 -3.13023 D12 -0.00010 -0.00005 -0.00630 0.00106 -0.00546 -0.00556 D13 0.01216 -0.00007 -0.00400 0.00044 -0.00357 0.00859 D14 -3.10082 -0.00020 -0.00406 0.00372 -0.00070 -3.10152 D15 -3.12049 0.00001 0.00608 -0.00186 0.00425 -3.11624 D16 0.04971 -0.00012 0.00603 0.00141 0.00713 0.05684 D17 1.77631 0.00011 0.07859 -0.01041 0.06827 1.84458 D18 -2.42468 0.00032 0.07409 -0.00814 0.06528 -2.35940 D19 -0.29691 0.00008 0.07001 -0.00958 0.06023 -0.23668 D20 -1.37426 0.00003 0.06847 -0.00809 0.06032 -1.31395 D21 0.70794 0.00024 0.06397 -0.00582 0.05733 0.76526 D22 2.83570 0.00000 0.05989 -0.00726 0.05228 2.88798 D23 -0.02221 0.00016 0.00312 0.00040 0.00342 -0.01879 D24 3.11955 0.00003 0.00142 0.00075 0.00206 3.12162 D25 3.09206 0.00030 0.00258 -0.00265 0.00017 3.09223 D26 -0.04937 0.00017 0.00088 -0.00230 -0.00119 -0.05055 D27 -2.51312 0.00010 -0.12180 0.01143 -0.10938 -2.62251 D28 -0.41787 0.00003 -0.13813 0.01357 -0.12371 -0.54158 D29 1.64067 0.00005 -0.12597 0.01145 -0.11472 1.52595 D30 0.65668 -0.00004 -0.12160 0.01462 -0.10636 0.55032 D31 2.75193 -0.00011 -0.13793 0.01676 -0.12068 2.63125 D32 -1.47272 -0.00009 -0.12577 0.01464 -0.11170 -1.58441 D33 0.01393 -0.00010 0.00009 -0.00107 -0.00089 0.01304 D34 -3.13324 -0.00011 -0.00067 -0.00086 -0.00150 -3.13474 D35 -3.12783 0.00002 0.00179 -0.00142 0.00046 -3.12736 D36 0.00818 0.00001 0.00103 -0.00121 -0.00014 0.00804 D37 -0.99451 -0.00021 -0.02117 -0.00199 -0.02228 -1.01679 D38 1.03372 0.00004 -0.01368 -0.00324 -0.01667 1.01705 D39 1.11856 -0.00016 -0.02178 -0.00175 -0.02330 1.09526 D40 -3.13639 0.00009 -0.01429 -0.00301 -0.01770 3.12910 D41 3.13123 -0.00004 -0.01868 -0.00080 -0.01902 3.11221 D42 -1.12372 0.00021 -0.01119 -0.00206 -0.01342 -1.13714 D43 -0.10832 -0.00002 0.18932 -0.02360 0.16564 0.05732 D44 2.05533 -0.00033 0.18418 -0.02364 0.16046 2.21579 D45 -2.23140 -0.00020 0.18310 -0.02265 0.16113 -2.07028 D46 0.73564 0.00019 -0.10935 0.01728 -0.09294 0.64270 D47 -1.22834 0.00058 -0.10966 0.01822 -0.09135 -1.31968 Item Value Threshold Converged? Maximum Force 0.000656 0.000450 NO RMS Force 0.000199 0.000300 YES Maximum Displacement 0.195043 0.001800 NO RMS Displacement 0.054658 0.001200 NO Predicted change in Energy=-1.652600D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.827696 -1.064219 0.079889 2 6 0 1.591174 -1.390640 0.638059 3 6 0 0.534993 -0.465354 0.610308 4 6 0 0.726276 0.792321 0.008042 5 6 0 1.967567 1.103008 -0.567049 6 6 0 3.016635 0.183478 -0.525352 7 1 0 -0.949872 -0.290181 2.155040 8 1 0 3.644690 -1.783670 0.110195 9 1 0 1.443809 -2.368206 1.093491 10 6 0 -0.788029 -0.808862 1.191103 11 6 0 -0.354471 1.832572 -0.001785 12 1 0 2.116044 2.067794 -1.051253 13 1 0 3.978590 0.434564 -0.968204 14 1 0 -0.292242 2.493501 -0.891352 15 16 0 -2.101588 -0.276555 0.025437 16 8 0 -1.700670 1.343561 -0.031175 17 8 0 -1.861800 -0.956169 -1.241843 18 1 0 -0.309230 2.451777 0.919371 19 1 0 -0.892338 -1.888386 1.397717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395382 0.000000 3 C 2.428265 1.404437 0.000000 4 C 2.804972 2.431108 1.407501 0.000000 5 C 2.419757 2.795038 2.428620 1.402875 0.000000 6 C 1.399558 2.421428 2.805219 2.429186 1.395643 7 H 4.378973 3.157397 2.149815 2.931020 4.226369 8 H 1.089040 2.156395 3.414423 3.894009 3.406510 9 H 2.154741 1.088471 2.163390 3.417891 3.883431 10 C 3.791236 2.510962 1.485162 2.501307 3.786773 11 C 4.303981 3.818905 2.538951 1.500078 2.498729 12 H 3.405207 3.884588 3.417213 2.163422 1.089638 13 H 2.160881 3.407522 3.893573 3.414468 2.156840 14 H 4.830599 4.579618 3.419667 2.177223 2.673084 15 S 4.992115 3.905506 2.707264 3.023179 4.337309 16 O 5.129896 4.331278 2.946500 2.489070 3.714968 17 O 4.873399 3.955480 3.068547 3.364158 4.399955 18 H 4.786153 4.295910 3.052521 2.157913 3.035198 19 H 4.031696 2.644364 2.163864 3.425974 4.581244 6 7 8 9 10 6 C 0.000000 7 H 4.810617 0.000000 8 H 2.160566 5.246132 0.000000 9 H 3.406688 3.342871 2.480409 0.000000 10 C 4.290271 1.106525 4.665577 2.724368 0.000000 11 C 3.789194 3.084230 5.392869 4.698934 2.930551 12 H 2.153667 5.023963 4.303428 4.972918 4.662290 13 H 1.088356 5.879596 2.488975 4.304790 5.378603 14 H 4.052016 4.178739 5.898875 5.530792 3.935483 15 S 5.168289 2.421124 5.941237 4.252715 1.835092 16 O 4.882926 2.830609 6.194549 4.992979 2.638144 17 O 5.060759 3.579660 5.730113 4.286570 2.663439 18 H 4.277124 3.075001 5.850407 5.131832 3.306789 19 H 4.823991 1.769494 4.717341 2.404239 1.104057 11 12 13 14 15 11 C 0.000000 12 H 2.694468 0.000000 13 H 4.654440 2.478591 0.000000 14 H 1.109967 2.450844 4.741849 0.000000 15 S 2.738901 4.944052 6.201740 3.433285 0.000000 16 O 1.432566 4.016513 5.827374 2.011451 1.669945 17 O 3.403948 5.000392 6.009922 3.806124 1.457866 18 H 1.110851 3.148453 5.100734 1.811283 3.384591 19 H 4.011663 5.540684 5.892335 4.980049 2.437917 16 17 18 19 16 O 0.000000 17 O 2.603928 0.000000 18 H 2.016875 4.323819 0.000000 19 H 3.624999 2.962459 4.405207 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 -2.839787 -0.909757 0.151104 2 6 0 -1.621316 -1.424834 -0.292872 3 6 0 -0.515943 -0.576684 -0.469609 4 6 0 -0.639690 0.796814 -0.188099 5 6 0 -1.863842 1.300935 0.275986 6 6 0 -2.961752 0.454656 0.437923 7 1 0 0.981218 -0.854497 -1.987184 8 1 0 -3.695009 -1.571542 0.280118 9 1 0 -1.526484 -2.489320 -0.499377 10 6 0 0.788028 -1.118293 -0.930071 11 6 0 0.496590 1.750848 -0.409277 12 1 0 -1.960580 2.359972 0.513459 13 1 0 -3.909848 0.854657 0.792369 14 1 0 0.467970 2.607704 0.295710 15 16 0 2.125155 -0.392515 0.096040 16 8 0 1.813759 1.212902 -0.242168 17 8 0 1.844323 -0.735681 1.484832 18 1 0 0.488402 2.133238 -1.452207 19 1 0 0.833471 -2.219850 -0.871347 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9871324 0.7813263 0.6543175 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 344.3128730141 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 3\Xylene-SO2 product 2\xylene-so2 endo product pm62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 -0.011108 0.002674 -0.000095 Ang= -1.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.772023973673E-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 -0.000194290 -0.000041062 -0.000045141 2 6 0.000174401 -0.000198146 -0.000045201 3 6 -0.000009841 -0.000124360 0.000176876 4 6 0.000227684 0.000103445 0.000508361 5 6 0.000387399 0.000120997 -0.000159952 6 6 -0.000121278 0.000001705 -0.000083257 7 1 0.000125581 -0.000099321 -0.000001619 8 1 -0.000014165 -0.000007062 -0.000049983 9 1 0.000004094 0.000029100 0.000021697 10 6 -0.000284741 -0.000277403 0.000178977 11 6 0.000167581 0.000374549 -0.000642022 12 1 0.000017021 0.000012934 0.000068992 13 1 -0.000009600 -0.000036382 -0.000021988 14 1 0.000183551 0.000042432 -0.000276456 15 16 -0.000180522 -0.000182069 0.000019879 16 8 -0.000682274 0.000673120 0.000608916 17 8 0.000239326 -0.000538139 -0.000419388 18 1 -0.000085194 0.000263755 0.000139667 19 1 0.000055268 -0.000118093 0.000021643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000682274 RMS 0.000251466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000908575 RMS 0.000208205 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 0.00750 0.01446 0.01618 0.01849 Eigenvalues --- 0.01983 0.02089 0.02119 0.02120 0.02137 Eigenvalues --- 0.02581 0.04443 0.05935 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 0.21766 0.22003 0.22654 0.23490 Eigenvalues --- 0.24444 0.24730 0.32347 0.32503 0.32886 Eigenvalues --- 0.33133 0.33205 0.34306 0.34871 0.34918 Eigenvalues --- 0.34999 0.35005 0.37448 0.39722 0.41453 Eigenvalues --- 0.43782 0.45084 0.45795 0.46230 0.57842 Eigenvalues --- 0.92262 Eigenvalue 1 is 6.05D-05 Eigenvector: D43 D45 D44 D28 D31 1 0.37899 0.37386 0.37102 -0.27484 -0.26482 D29 D32 D27 D30 D46 1 -0.25741 -0.24738 -0.24433 -0.23431 -0.22859 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.94473627D-05. EnCoef did 1 forward-backward iterations Rare condition: small coef for last iteration: -0.134D+01 DidBck=T Rises=F En-DIIS coefs: 0.32704 0.00000 0.00000 0.00000 0.67296 Iteration 1 RMS(Cart)= 0.11440625 RMS(Int)= 0.24406438 Iteration 2 RMS(Cart)= 0.09672305 RMS(Int)= 0.17426303 Iteration 3 RMS(Cart)= 0.06956335 RMS(Int)= 0.11013524 Iteration 4 RMS(Cart)= 0.06654955 RMS(Int)= 0.05562016 Iteration 5 RMS(Cart)= 0.03827555 RMS(Int)= 0.03364746 Iteration 6 RMS(Cart)= 0.00716136 RMS(Int)= 0.03321998 Iteration 7 RMS(Cart)= 0.00024055 RMS(Int)= 0.03321958 Iteration 8 RMS(Cart)= 0.00001050 RMS(Int)= 0.03321958 Iteration 9 RMS(Cart)= 0.00000072 RMS(Int)= 0.03321958 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 2.65722 R3 2.05799 -0.00001 0.00005 -0.00075 -0.00071 2.05728 R4 2.65400 0.00011 0.00026 0.01344 0.00953 2.66354 R5 2.05691 -0.00002 -0.00007 0.00094 0.00087 2.05778 R6 2.65979 0.00056 0.00063 -0.00390 -0.01116 2.64863 R7 2.80655 0.00011 0.00056 0.00527 0.03841 2.84496 R8 2.65105 0.00032 0.00057 0.01706 0.00914 2.66019 R9 2.83474 0.00059 0.00091 0.01979 -0.00657 2.82817 R10 2.63738 -0.00007 -0.00029 -0.00860 -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 0.00010 2.05680 R13 2.09103 -0.00007 -0.00071 0.00426 0.00355 2.09458 R14 3.46782 0.00014 0.00155 -0.03626 -0.00855 3.45927 R15 2.08637 0.00011 -0.00013 0.00575 0.00562 2.09199 R16 2.09753 0.00026 0.00046 0.00228 0.00275 2.10028 R17 2.70716 0.00073 0.00190 -0.00974 -0.03731 2.66985 R18 2.09920 0.00026 0.00010 0.00284 0.00293 2.10214 R19 3.15574 0.00091 0.00234 0.01820 0.00773 3.16347 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 0.00598 0.00297 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 -0.00094 2.09050 A6 2.09226 0.00000 -0.00011 -0.01040 -0.00494 2.08732 A7 2.08857 -0.00001 0.00021 -0.00736 -0.00933 2.07924 A8 2.10577 -0.00018 -0.00027 -0.07537 -0.02860 2.07718 A9 2.08872 0.00019 -0.00003 0.08336 0.03779 2.12650 A10 2.08696 -0.00014 -0.00032 -0.01459 0.00983 2.09679 A11 2.12297 0.00025 0.00089 0.11957 0.01452 2.13749 A12 2.07284 -0.00011 -0.00037 -0.10404 -0.02404 2.04879 A13 2.10242 -0.00005 -0.00006 0.01826 -0.00151 2.10092 A14 2.09303 0.00002 -0.00009 -0.01045 -0.00071 2.09232 A15 2.08773 0.00003 0.00015 -0.00780 0.00219 2.08992 A16 2.09302 0.00010 0.00023 -0.00520 -0.00305 2.08997 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 -0.03399 1.90780 A20 1.89880 -0.00032 -0.00544 0.08494 0.05942 1.95822 A21 1.96438 0.00007 0.00092 -0.02681 -0.01187 1.95251 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 1.91227 0.00009 0.00203 -0.00916 0.00169 1.91395 A25 1.95820 -0.00013 -0.00140 -0.05641 -0.04085 1.91734 A26 2.02689 -0.00027 -0.00110 0.08318 -0.08355 1.94333 A27 1.93026 0.00020 0.00247 -0.00356 0.05621 1.98647 A28 1.81265 0.00024 0.00097 0.06083 0.11156 1.92421 A29 1.90751 -0.00002 0.00024 0.00030 -0.00782 1.89969 A30 1.81889 -0.00001 -0.00123 -0.08511 -0.02992 1.78897 A31 1.70228 0.00044 -0.00140 -0.01973 -0.11241 1.58986 A32 1.87466 -0.00040 -0.00252 0.01477 0.00174 1.87640 A33 1.96417 0.00011 0.00407 -0.02150 -0.00648 1.95769 A34 2.16045 -0.00031 -0.00169 -0.02447 -0.18468 1.97577 D1 -0.01313 0.00007 0.00343 0.01213 0.01591 0.00278 D2 3.12438 0.00000 0.00343 0.01877 0.02357 -3.13524 D3 3.13480 0.00007 0.00377 0.00964 0.01305 -3.13533 D4 -0.01088 0.00000 0.00377 0.01628 0.02071 0.00983 D5 0.00298 -0.00002 -0.00217 -0.00205 -0.00491 -0.00193 D6 -3.13242 0.00000 -0.00148 -0.00523 -0.00711 -3.13953 D7 3.13824 -0.00002 -0.00251 0.00045 -0.00204 3.13619 D8 0.00284 0.00000 -0.00182 -0.00273 -0.00424 -0.00141 D9 0.00728 -0.00005 -0.00031 -0.01082 -0.01020 -0.00292 D10 3.13194 -0.00016 -0.00549 0.03354 0.03111 -3.12013 D11 -3.13023 0.00002 -0.00031 -0.01748 -0.01785 3.13511 D12 -0.00556 -0.00008 -0.00550 0.02689 0.02346 0.01790 D13 0.00859 -0.00003 -0.00404 -0.00065 -0.00637 0.00222 D14 -3.10152 -0.00022 -0.01348 -0.03402 -0.05400 3.12767 D15 -3.11624 0.00008 0.00110 -0.04303 -0.04824 3.11871 D16 0.05684 -0.00011 -0.00835 -0.07639 -0.09586 -0.03902 D17 1.84458 0.00004 0.01539 -0.39969 -0.38233 1.46225 D18 -2.35940 0.00013 0.01493 -0.38285 -0.37830 -2.73770 D19 -0.23668 0.00007 0.01431 -0.35278 -0.34142 -0.57810 D20 -1.31395 -0.00007 0.01021 -0.35620 -0.34033 -1.65428 D21 0.76526 0.00002 0.00975 -0.33936 -0.33630 0.42896 D22 2.88798 -0.00004 0.00913 -0.30929 -0.29941 2.58857 D23 -0.01879 0.00008 0.00532 0.01064 0.01737 -0.00142 D24 3.12162 -0.00001 0.00539 0.01995 0.02578 -3.13579 D25 3.09223 0.00028 0.01451 0.04704 0.06328 -3.12767 D26 -0.05055 0.00018 0.01457 0.05635 0.07169 0.02114 D27 -2.62251 0.00013 0.00629 0.78183 0.81407 -1.80843 D28 -0.54158 0.00015 0.00568 0.88037 0.86987 0.32829 D29 1.52595 0.00010 0.00519 0.82366 0.81377 2.33972 D30 0.55032 -0.00006 -0.00307 0.74721 0.76711 1.31744 D31 2.63125 -0.00004 -0.00369 0.84574 0.82291 -2.82903 D32 -1.58441 -0.00009 -0.00418 0.78903 0.76682 -0.81759 D33 0.01304 -0.00006 -0.00223 -0.00933 -0.01179 0.00125 D34 -3.13474 -0.00008 -0.00291 -0.00616 -0.00960 3.13884 D35 -3.12736 0.00003 -0.00229 -0.01861 -0.02019 3.13563 D36 0.00804 0.00002 -0.00298 -0.01544 -0.01800 -0.00996 D37 -1.01679 -0.00006 -0.00881 0.07749 0.09918 -0.91761 D38 1.01705 0.00012 -0.00571 0.05030 0.04954 1.06659 D39 1.09526 -0.00011 -0.00977 0.08149 0.08706 1.18232 D40 3.12910 0.00007 -0.00668 0.05430 0.03743 -3.11666 D41 3.11221 0.00001 -0.00771 0.06138 0.07237 -3.09861 D42 -1.13714 0.00019 -0.00462 0.03419 0.02273 -1.11441 D43 0.05732 -0.00007 -0.00674 -1.21376 -1.16483 -1.10751 D44 2.21579 -0.00022 -0.00848 -1.18808 -1.19054 1.02525 D45 -2.07028 -0.00015 -0.00831 -1.19686 -1.16747 3.04544 D46 0.64270 0.00011 0.00869 0.73206 0.67926 1.32196 D47 -1.31968 0.00030 0.01096 0.73210 0.73167 -0.58801 Item Value Threshold Converged? Maximum Force 0.000909 0.000450 NO RMS Force 0.000208 0.000300 YES Maximum Displacement 1.460839 0.001800 NO RMS Displacement 0.347936 0.001200 NO Predicted change in Energy=-8.115041D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.885055 -1.023053 0.178832 2 6 0 1.624120 -1.397576 0.643689 3 6 0 0.531204 -0.512798 0.547023 4 6 0 0.726819 0.753813 -0.020342 5 6 0 2.000255 1.129786 -0.487951 6 6 0 3.075153 0.248946 -0.389604 7 1 0 -0.844494 -0.745693 2.175466 8 1 0 3.722061 -1.715302 0.252373 9 1 0 1.482005 -2.381209 1.088709 10 6 0 -0.806992 -0.943753 1.085544 11 6 0 -0.383855 1.744810 -0.175739 12 1 0 2.148882 2.117740 -0.923443 13 1 0 4.058092 0.541303 -0.754294 14 1 0 -0.716876 1.775462 -1.235651 15 16 0 -2.191387 -0.033262 0.307443 16 8 0 -1.472169 1.434288 0.669969 17 8 0 -2.159320 -0.325024 -1.128273 18 1 0 -0.114961 2.775058 0.146329 19 1 0 -0.966358 -2.033203 0.970558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395105 0.000000 3 C 2.436501 1.409482 0.000000 4 C 2.802660 2.423749 1.401596 0.000000 5 C 2.421195 2.794574 2.434618 1.407712 0.000000 6 C 1.406143 2.425742 2.815884 2.430210 1.393183 7 H 4.239459 2.977473 2.144438 3.088546 4.324790 8 H 1.088667 2.157646 3.422630 3.891321 3.406937 9 H 2.154301 1.088932 2.165272 3.410083 3.883494 10 C 3.802582 2.512270 1.505489 2.541120 3.828327 11 C 4.297971 3.818116 2.540967 1.496603 2.481877 12 H 3.409038 3.884420 3.420363 2.167522 1.089860 13 H 2.166552 3.411426 3.904291 3.417781 2.156836 14 H 4.775600 4.368106 3.157811 2.145926 2.891151 15 S 5.173635 4.066019 2.774862 3.040207 4.422126 16 O 5.026444 4.196087 2.796384 2.403149 3.673041 17 O 5.257518 4.313309 3.175027 3.274324 4.452926 18 H 4.840124 4.547817 3.374624 2.195860 2.753791 19 H 4.059633 2.687274 2.175708 3.408253 4.575210 6 7 8 9 10 6 C 0.000000 7 H 4.788792 0.000000 8 H 2.165385 5.048946 0.000000 9 H 3.411927 3.044429 2.482084 0.000000 10 C 4.320839 1.108405 4.669239 2.702925 0.000000 11 C 3.774664 3.455858 5.386483 4.701520 2.999708 12 H 2.152987 5.173276 4.306930 4.973331 4.705949 13 H 1.088412 5.854503 2.493705 4.309752 5.409200 14 H 4.174390 4.243610 5.839847 5.245536 3.576339 15 S 5.319959 2.410641 6.148265 4.429113 1.830569 16 O 4.817247 2.722648 6.088869 4.843604 2.504044 17 O 5.317404 3.580561 6.199169 4.733092 2.666946 18 H 4.104302 4.128596 5.907395 5.479550 3.897510 19 H 4.836534 1.767579 4.753749 2.475793 1.107033 11 12 13 14 15 11 C 0.000000 12 H 2.667001 0.000000 13 H 4.638323 2.481702 0.000000 14 H 1.111421 2.902963 4.955317 0.000000 15 S 2.581119 4.997982 6.365014 2.797643 0.000000 16 O 1.412825 4.014733 5.780115 2.078042 1.674037 17 O 2.888566 4.956779 6.288608 2.550337 1.465412 18 H 1.112404 2.588718 4.818210 1.808690 3.496307 19 H 3.990825 5.524698 5.903244 4.408574 2.437249 16 17 18 19 16 O 0.000000 17 O 2.607878 0.000000 18 H 1.978352 3.926133 0.000000 19 H 3.517057 2.957384 4.952131 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 -2.950246 -0.833840 0.132959 2 6 0 -1.719490 -1.441624 -0.116347 3 6 0 -0.547613 -0.667688 -0.236207 4 6 0 -0.633388 0.725128 -0.105136 5 6 0 -1.876516 1.336213 0.145587 6 6 0 -3.030032 0.563937 0.263691 7 1 0 0.845565 -1.519431 -1.626243 8 1 0 -3.849190 -1.440240 0.229790 9 1 0 -1.662493 -2.523831 -0.222898 10 6 0 0.756569 -1.358641 -0.533179 11 6 0 0.564948 1.616500 -0.201411 12 1 0 -1.939281 2.420040 0.241371 13 1 0 -3.989473 1.038840 0.460106 14 1 0 0.868032 1.952495 0.813726 15 16 0 2.200858 -0.369569 0.002310 16 8 0 1.641556 0.963352 -0.842025 17 8 0 2.097808 -0.188398 1.452824 18 1 0 0.409042 2.510861 -0.844259 19 1 0 0.803761 -2.365158 -0.074685 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1709149 0.7488718 0.6344945 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 344.9068773214 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 3\Xylene-SO2 product 2\xylene-so2 endo product pm62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997182 0.073992 -0.012287 0.001789 Ang= 8.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.741281031838E-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 -0.001626077 0.003631576 -0.001393109 2 6 -0.000103427 0.001009890 -0.000140998 3 6 -0.006071128 -0.005822909 0.003649304 4 6 0.009207614 0.001289777 -0.000801563 5 6 0.000191605 -0.001983968 0.001281993 6 6 -0.000840057 -0.004206558 0.001438123 7 1 -0.000082546 0.000599825 -0.000136167 8 1 -0.000227121 0.000302670 0.000093720 9 1 0.000107915 0.000212109 -0.000445904 10 6 0.006448194 -0.004973501 -0.003259909 11 6 0.007647508 0.009642683 -0.003717871 12 1 -0.000312940 -0.000550253 -0.000099570 13 1 -0.000255904 -0.000260787 0.000313024 14 1 -0.001489976 0.001373445 -0.001431201 15 16 -0.002882222 -0.017481090 0.006920840 16 8 -0.012280026 0.013979942 -0.000954681 17 8 -0.000723596 0.003120733 -0.000166649 18 1 0.001896339 -0.001100754 -0.000216726 19 1 0.001395846 0.001217171 -0.000932655 ------------------------------------------------------------------- Cartesian Forces: Max 0.017481090 RMS 0.004577376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013980949 RMS 0.002963479 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 -0.51946. Iteration 1 RMS(Cart)= 0.09267083 RMS(Int)= 0.06910984 Iteration 2 RMS(Cart)= 0.06299685 RMS(Int)= 0.01330429 Iteration 3 RMS(Cart)= 0.01312839 RMS(Int)= 0.00615571 Iteration 4 RMS(Cart)= 0.00022316 RMS(Int)= 0.00615281 Iteration 5 RMS(Cart)= 0.00000100 RMS(Int)= 0.00615281 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63637 -0.00267 -0.00023 0.00000 -0.00170 2.63467 R2 2.65722 -0.00501 -0.00653 0.00000 -0.00878 2.64845 R3 2.05728 -0.00036 0.00028 0.00000 0.00028 2.05756 R4 2.66354 -0.00231 -0.00401 0.00000 -0.00324 2.66030 R5 2.05778 -0.00039 -0.00037 0.00000 -0.00037 2.05741 R6 2.64863 0.00676 0.00569 0.00000 0.00734 2.65597 R7 2.84496 -0.00605 -0.01935 0.00000 -0.02449 2.82047 R8 2.66019 -0.00147 -0.00357 0.00000 -0.00212 2.65807 R9 2.82817 0.00992 0.00485 0.00000 0.00922 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 -0.00007 0.00000 -0.00007 2.05673 R13 2.09458 -0.00002 -0.00129 0.00000 -0.00129 2.09329 R14 3.45927 0.00131 0.00172 0.00000 -0.00211 3.45716 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 0.01393 0.01805 0.00000 0.02324 2.69309 R18 2.10214 -0.00062 -0.00126 0.00000 -0.00126 2.10088 R19 3.16347 0.01398 -0.00325 0.00000 -0.00230 3.16117 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 2.09415 A4 2.10535 0.00061 -0.00179 0.00000 0.00027 2.10562 A5 2.09050 -0.00044 -0.00012 0.00000 -0.00115 2.08936 A6 2.08732 -0.00017 0.00191 0.00000 0.00088 2.08821 A7 2.07924 -0.00059 0.00414 0.00000 0.00426 2.08350 A8 2.07718 -0.00436 0.00956 0.00000 0.00090 2.07808 A9 2.12650 0.00496 -0.01358 0.00000 -0.00492 2.12158 A10 2.09679 -0.00251 -0.00597 0.00000 -0.01011 2.08668 A11 2.13749 0.00020 0.00026 0.00000 0.01862 2.15611 A12 2.04879 0.00230 0.00558 0.00000 -0.00843 2.04036 A13 2.10092 0.00063 0.00197 0.00000 0.00538 2.10629 A14 2.09232 -0.00049 -0.00024 0.00000 -0.00194 2.09038 A15 2.08992 -0.00014 -0.00172 0.00000 -0.00342 2.08650 A16 2.08997 0.00084 0.00120 0.00000 0.00085 2.09082 A17 2.09500 -0.00065 0.00040 0.00000 0.00058 2.09558 A18 2.09820 -0.00019 -0.00161 0.00000 -0.00143 2.09677 A19 1.90780 -0.00093 0.01484 0.00000 0.01538 1.92318 A20 1.95822 0.00144 -0.02250 0.00000 -0.01895 1.93927 A21 1.95251 -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 1.91395 0.00049 -0.00220 0.00000 -0.00467 1.90928 A25 1.91734 0.00012 0.01810 0.00000 0.01171 1.92906 A26 1.94333 -0.00358 0.04833 0.00000 0.07957 2.02290 A27 1.98647 0.00106 -0.03011 0.00000 -0.03832 1.94815 A28 1.92421 0.00070 -0.05329 0.00000 -0.06281 1.86139 A29 1.89969 -0.00030 0.00410 0.00000 0.00612 1.90581 A30 1.78897 0.00215 0.00992 0.00000 -0.00041 1.78857 A31 1.58986 0.00322 0.05777 0.00000 0.07455 1.66441 A32 1.87640 0.00013 0.00093 0.00000 0.00200 1.87840 A33 1.95769 -0.00412 0.00043 0.00000 -0.00137 1.95632 A34 1.97577 0.00051 0.09341 0.00000 0.12696 2.10273 D1 0.00278 -0.00007 -0.00894 0.00000 -0.00887 -0.00609 D2 -3.13524 -0.00022 -0.01224 0.00000 -0.01260 3.13534 D3 -3.13533 -0.00003 -0.00761 0.00000 -0.00740 3.14045 D4 0.00983 -0.00018 -0.01092 0.00000 -0.01114 -0.00131 D5 -0.00193 0.00004 0.00332 0.00000 0.00360 0.00167 D6 -3.13953 0.00008 0.00415 0.00000 0.00413 -3.13540 D7 3.13619 0.00000 0.00199 0.00000 0.00213 3.13832 D8 -0.00141 0.00004 0.00282 0.00000 0.00266 0.00125 D9 -0.00292 -0.00001 0.00464 0.00000 0.00409 0.00117 D10 -3.12013 -0.00016 -0.01265 0.00000 -0.01353 -3.13366 D11 3.13511 0.00014 0.00795 0.00000 0.00782 -3.14026 D12 0.01790 -0.00001 -0.00935 0.00000 -0.00980 0.00810 D13 0.00222 0.00013 0.00517 0.00000 0.00583 0.00805 D14 3.12767 -0.00082 0.02841 0.00000 0.03046 -3.12505 D15 3.11871 0.00015 0.02285 0.00000 0.02400 -3.14047 D16 -0.03902 -0.00079 0.04609 0.00000 0.04863 0.00960 D17 1.46225 0.00010 0.16314 0.00000 0.16333 1.62557 D18 -2.73770 -0.00076 0.16260 0.00000 0.16608 -2.57161 D19 -0.57810 0.00027 0.14606 0.00000 0.14707 -0.43102 D20 -1.65428 0.00003 0.14545 0.00000 0.14517 -1.50911 D21 0.42896 -0.00084 0.14491 0.00000 0.14793 0.57689 D22 2.58857 0.00020 0.12837 0.00000 0.12892 2.71748 D23 -0.00142 -0.00016 -0.01080 0.00000 -0.01113 -0.01255 D24 -3.13579 -0.00044 -0.01446 0.00000 -0.01436 3.13304 D25 -3.12767 0.00075 -0.03296 0.00000 -0.03440 3.12111 D26 0.02114 0.00047 -0.03662 0.00000 -0.03763 -0.01649 D27 -1.80843 0.00169 -0.36606 0.00000 -0.37038 -2.17881 D28 0.32829 0.00025 -0.38760 0.00000 -0.38716 -0.05887 D29 2.33972 0.00124 -0.36313 0.00000 -0.36008 1.97964 D30 1.31744 0.00073 -0.34324 0.00000 -0.34638 0.97105 D31 -2.82903 -0.00071 -0.36478 0.00000 -0.36316 3.09100 D32 -0.81759 0.00028 -0.34031 0.00000 -0.33608 -1.15368 D33 0.00125 0.00008 0.00659 0.00000 0.00642 0.00768 D34 3.13884 0.00004 0.00577 0.00000 0.00590 -3.13844 D35 3.13563 0.00036 0.01024 0.00000 0.00965 -3.13790 D36 -0.00996 0.00031 0.00942 0.00000 0.00912 -0.00084 D37 -0.91761 0.00278 -0.03995 0.00000 -0.04509 -0.96270 D38 1.06659 -0.00043 -0.01707 0.00000 -0.01828 1.04830 D39 1.18232 0.00190 -0.03312 0.00000 -0.03515 1.14717 D40 -3.11666 -0.00131 -0.01025 0.00000 -0.00835 -3.12501 D41 -3.09861 0.00256 -0.02771 0.00000 -0.03032 -3.12893 D42 -1.11441 -0.00064 -0.00484 0.00000 -0.00351 -1.11793 D43 -1.10751 0.00573 0.51904 0.00000 0.51430 -0.59321 D44 1.02525 0.00393 0.53508 0.00000 0.53722 1.56247 D45 3.04544 0.00499 0.52275 0.00000 0.51869 -2.71906 D46 1.32196 -0.00472 -0.30457 0.00000 -0.29534 1.02662 D47 -0.58801 -0.00559 -0.33262 0.00000 -0.33120 -0.91921 Item Value Threshold Converged? Maximum Force 0.013981 0.000450 NO RMS Force 0.002963 0.000300 NO Maximum Displacement 0.712200 0.001800 NO RMS Displacement 0.158748 0.001200 NO Predicted change in Energy=-3.816596D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.859902 -1.040679 0.139541 2 6 0 1.609142 -1.394347 0.643856 3 6 0 0.528256 -0.494842 0.577588 4 6 0 0.718526 0.769867 -0.005231 5 6 0 1.981187 1.113213 -0.521266 6 6 0 3.047213 0.218425 -0.446773 7 1 0 -0.883776 -0.569567 2.188956 8 1 0 3.689743 -1.743262 0.196623 9 1 0 1.466332 -2.375659 1.093279 10 6 0 -0.792704 -0.906132 1.137539 11 6 0 -0.361823 1.807698 -0.106238 12 1 0 2.130451 2.089882 -0.981124 13 1 0 4.021242 0.494449 -0.846315 14 1 0 -0.493757 2.131213 -1.160589 15 16 0 -2.170180 -0.164682 0.189012 16 8 0 -1.648374 1.414961 0.364415 17 8 0 -2.057817 -0.630593 -1.192039 18 1 0 -0.136653 2.695988 0.523209 19 1 0 -0.909675 -2.005599 1.156196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394207 0.000000 3 C 2.434419 1.407770 0.000000 4 C 2.807940 2.428649 1.405478 0.000000 5 C 2.418275 2.789943 2.429882 1.406589 0.000000 6 C 1.401497 2.420445 2.811264 2.433481 1.393773 7 H 4.293853 3.046677 2.143812 3.029177 4.287781 8 H 1.088814 2.156538 3.420334 3.896754 3.404992 9 H 2.152631 1.088737 2.164115 3.414714 3.878666 10 C 3.788883 2.500189 1.492528 2.529567 3.811018 11 C 4.307340 3.834116 2.561552 1.501483 2.478761 12 H 3.404175 3.879714 3.417223 2.165258 1.089786 13 H 2.162693 3.406814 3.899634 3.419241 2.156467 14 H 4.795651 4.484170 3.310881 2.158181 2.751438 15 S 5.106030 4.000279 2.746189 3.042324 4.401291 16 O 5.138608 4.310651 2.903534 2.480927 3.748226 17 O 5.111285 4.171381 3.136524 3.328345 4.450208 18 H 4.805125 4.448955 3.259825 2.172677 2.842772 19 H 4.021737 2.642075 2.164445 3.420989 4.571428 6 7 8 9 10 6 C 0.000000 7 H 4.797987 0.000000 8 H 2.162179 5.124844 0.000000 9 H 3.405909 3.159982 2.479410 0.000000 10 C 4.303444 1.107722 4.656011 2.695313 0.000000 11 C 3.776675 3.345406 5.395945 4.720325 3.016209 12 H 2.151356 5.119341 4.302496 4.968426 4.691447 13 H 1.088373 5.865510 2.490976 4.304313 5.391788 14 H 4.087390 4.320391 5.861335 5.406826 3.820501 15 S 5.269931 2.412165 6.068827 4.350900 1.829451 16 O 4.913070 2.802126 6.204677 4.959984 2.591788 17 O 5.228535 3.579556 6.016715 4.548358 2.665215 18 H 4.149239 3.741224 5.869830 5.349406 3.712556 19 H 4.813809 1.769026 4.705767 2.405475 1.105829 11 12 13 14 15 11 C 0.000000 12 H 2.656404 0.000000 13 H 4.635040 2.477634 0.000000 14 H 1.110732 2.630663 4.812794 0.000000 15 S 2.692139 4.994768 6.311898 3.146896 0.000000 16 O 1.425121 4.067618 5.870073 2.042497 1.672818 17 O 3.162376 4.998706 6.191946 3.174089 1.461848 18 H 1.111739 2.787498 4.900047 1.811537 3.525671 19 H 4.054025 5.530233 5.879986 4.759590 2.431726 16 17 18 19 16 O 0.000000 17 O 2.602784 0.000000 18 H 1.987850 4.207028 0.000000 19 H 3.587872 2.953486 4.806575 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 -2.910480 -0.871311 0.138558 2 6 0 -1.681553 -1.436759 -0.198818 3 6 0 -0.536464 -0.630788 -0.343720 4 6 0 -0.639971 0.756499 -0.143498 5 6 0 -1.881762 1.316162 0.207538 6 6 0 -3.011528 0.511388 0.343808 7 1 0 0.894410 -1.250434 -1.814968 8 1 0 -3.790417 -1.503312 0.247186 9 1 0 -1.606098 -2.512068 -0.351675 10 6 0 0.759042 -1.271800 -0.715756 11 6 0 0.514529 1.704688 -0.293558 12 1 0 -1.964192 2.390392 0.371453 13 1 0 -3.968631 0.954217 0.612903 14 1 0 0.651861 2.300923 0.633463 15 16 0 2.171905 -0.390174 0.041508 16 8 0 1.775547 1.108819 -0.586377 17 8 0 1.999517 -0.441549 1.492247 18 1 0 0.369214 2.394197 -1.153456 19 1 0 0.791983 -2.337750 -0.423312 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0761121 0.7571864 0.6364680 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 343.8992423806 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: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 3\Xylene-SO2 product 2\xylene-so2 endo product pm62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999609 0.027598 -0.004442 0.000682 Ang= 3.20 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999399 -0.034180 0.005760 -0.001000 Ang= -3.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.776512420381E-01 A.U. after 15 cycles NFock= 14 Conv=0.98D-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 -0.000530457 0.000885003 -0.000443259 2 6 -0.000024369 0.000319345 -0.000126874 3 6 -0.001825265 -0.001040618 0.000612777 4 6 0.001921731 -0.000575779 0.002071643 5 6 -0.000025645 -0.000355775 0.000570439 6 6 -0.000334182 -0.001155788 0.000252572 7 1 -0.000069422 0.000291229 0.000070327 8 1 -0.000068236 0.000079932 0.000028469 9 1 0.000031529 0.000015436 -0.000135311 10 6 0.002007058 -0.000656459 -0.001300054 11 6 0.000706636 0.001537271 -0.002172429 12 1 -0.000105056 -0.000119642 -0.000074082 13 1 -0.000077184 -0.000059347 0.000081059 14 1 -0.000354444 0.000423160 -0.000735948 15 16 0.000531877 -0.004152618 0.001276608 16 8 -0.002231329 0.003889674 0.000236594 17 8 -0.000210321 0.000608251 -0.000109685 18 1 0.000286276 -0.000196874 0.000246552 19 1 0.000370801 0.000263599 -0.000349397 ------------------------------------------------------------------- Cartesian Forces: Max 0.004152618 RMS 0.001119669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003600751 RMS 0.000723488 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 0.05873 0.06565 0.07097 Eigenvalues --- 0.07569 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 0.22685 0.23069 Eigenvalues --- 0.24279 0.24713 0.32493 0.32544 0.32890 Eigenvalues --- 0.33161 0.33230 0.34856 0.34901 0.34919 Eigenvalues --- 0.34998 0.35005 0.38368 0.39555 0.41448 Eigenvalues --- 0.43923 0.45746 0.46105 0.46438 0.50155 Eigenvalues --- 0.91978 RFO step: Lambda=-1.86001581D-04 EMin= 2.76688662D-04 Quartic linear search produced a step of -0.10366. Iteration 1 RMS(Cart)= 0.01817721 RMS(Int)= 0.00053554 Iteration 2 RMS(Cart)= 0.00028096 RMS(Int)= 0.00049067 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00049067 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 2.05741 -0.00007 -0.00004 -0.00004 -0.00008 2.05734 R6 2.65597 0.00041 0.00038 -0.00255 -0.00208 2.65389 R7 2.82047 -0.00284 -0.00132 -0.00425 -0.00600 2.81447 R8 2.65807 -0.00048 -0.00049 -0.00050 -0.00087 2.65720 R9 2.83739 0.00248 0.00001 0.00322 0.00356 2.84095 R10 2.63385 -0.00018 0.00026 -0.00084 -0.00064 2.63321 R11 2.05940 -0.00009 -0.00001 -0.00014 -0.00015 2.05924 R12 2.05673 -0.00011 -0.00001 -0.00019 -0.00020 2.05653 R13 2.09329 0.00016 -0.00012 0.00080 0.00067 2.09396 R14 3.45716 -0.00032 0.00056 -0.00261 -0.00238 3.45478 R15 2.08971 -0.00031 -0.00022 -0.00041 -0.00063 2.08909 R16 2.09898 0.00086 -0.00012 0.00235 0.00222 2.10120 R17 2.69309 0.00235 0.00119 0.00110 0.00273 2.69582 R18 2.10088 0.00004 -0.00012 0.00027 0.00014 2.10103 R19 3.16117 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 2.09415 -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 -0.00034 -0.00013 2.08807 A7 2.08350 0.00015 0.00038 0.00000 0.00042 2.08393 A8 2.07808 -0.00100 0.00181 -0.00552 -0.00437 2.07371 A9 2.12158 0.00085 -0.00220 0.00549 0.00392 2.12550 A10 2.08668 -0.00068 -0.00014 -0.00070 -0.00119 2.08549 A11 2.15611 0.00081 -0.00188 0.00430 0.00379 2.15991 A12 2.04036 -0.00012 0.00199 -0.00346 -0.00261 2.03774 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 1.92318 0.00011 0.00137 -0.00281 -0.00138 1.92180 A20 1.93927 0.00004 -0.00253 0.00629 0.00403 1.94330 A21 1.95404 -0.00040 0.00060 -0.00325 -0.00284 1.95120 A22 1.88292 -0.00024 0.00028 -0.00243 -0.00215 1.88077 A23 1.85186 0.00023 0.00034 0.00163 0.00200 1.85386 A24 1.90928 0.00027 0.00005 0.00034 0.00023 1.90951 A25 1.92906 0.00050 0.00240 -0.00052 0.00141 1.93046 A26 2.02290 -0.00096 0.00140 -0.00824 -0.00436 2.01854 A27 1.94815 -0.00011 -0.00204 0.00198 -0.00074 1.94741 A28 1.86139 0.00054 -0.00412 0.00966 0.00475 1.86615 A29 1.90581 0.00003 0.00018 0.00153 0.00185 1.90766 A30 1.78857 0.00003 0.00202 -0.00393 -0.00272 1.78585 A31 1.66441 0.00129 0.00380 -0.00109 0.00408 1.66850 A32 1.87840 0.00017 -0.00002 0.00120 0.00125 1.87965 A33 1.95632 -0.00078 0.00023 -0.00445 -0.00438 1.95194 A34 2.10273 -0.00162 0.00548 -0.01726 -0.00906 2.09368 D1 -0.00609 -0.00001 -0.00086 0.00340 0.00254 -0.00355 D2 3.13534 -0.00015 -0.00114 0.00273 0.00158 3.13692 D3 3.14045 0.00003 -0.00075 0.00206 0.00132 -3.14142 D4 -0.00131 -0.00010 -0.00102 0.00139 0.00036 -0.00095 D5 0.00167 0.00003 0.00029 -0.00156 -0.00125 0.00042 D6 -3.13540 0.00005 0.00040 -0.00131 -0.00091 -3.13631 D7 3.13832 -0.00001 0.00018 -0.00022 -0.00003 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 0.00286 -3.13080 D11 -3.14026 0.00010 0.00078 -0.00042 0.00035 -3.13990 D12 0.00810 -0.00016 -0.00085 0.00469 0.00382 0.01191 D13 0.00805 0.00005 0.00043 -0.00303 -0.00258 0.00547 D14 -3.12505 -0.00048 0.00251 -0.02380 -0.02118 3.13695 D15 -3.14047 0.00032 0.00207 -0.00832 -0.00619 3.13653 D16 0.00960 -0.00022 0.00416 -0.02909 -0.02478 -0.01518 D17 1.62557 0.00013 0.01562 -0.02733 -0.01172 1.61386 D18 -2.57161 -0.00007 0.01523 -0.02816 -0.01272 -2.58433 D19 -0.43102 0.00003 0.01390 -0.02549 -0.01153 -0.44256 D20 -1.50911 -0.00014 0.01398 -0.02208 -0.00815 -1.51725 D21 0.57689 -0.00034 0.01358 -0.02291 -0.00915 0.56774 D22 2.71748 -0.00024 0.01225 -0.02024 -0.00797 2.70952 D23 -0.01255 -0.00003 -0.00100 0.00489 0.00388 -0.00867 D24 3.13304 -0.00021 -0.00140 -0.00115 -0.00253 3.13051 D25 3.12111 0.00047 -0.00301 0.02434 0.02123 -3.14085 D26 -0.01649 0.00029 -0.00341 0.01830 0.01482 -0.00167 D27 -2.17881 0.00066 -0.03465 0.08435 0.04933 -2.12948 D28 -0.05887 0.00106 -0.03721 0.09074 0.05357 -0.00530 D29 1.97964 0.00035 -0.03514 0.08140 0.04650 2.02614 D30 0.97105 0.00014 -0.03259 0.06408 0.03120 1.00225 D31 3.09100 0.00054 -0.03515 0.07047 0.03544 3.12644 D32 -1.15368 -0.00016 -0.03307 0.06113 0.02836 -1.12531 D33 0.00768 0.00000 0.00065 -0.00259 -0.00196 0.00572 D34 -3.13844 -0.00003 0.00054 -0.00284 -0.00230 -3.14075 D35 -3.13790 0.00018 0.00104 0.00343 0.00444 -3.13346 D36 -0.00084 0.00015 0.00093 0.00318 0.00410 0.00326 D37 -0.96270 0.00001 -0.00330 0.01755 0.01382 -0.94888 D38 1.04830 -0.00028 -0.00151 0.01262 0.01103 1.05933 D39 1.14717 0.00002 -0.00297 0.01634 0.01318 1.16034 D40 -3.12501 -0.00027 -0.00118 0.01142 0.01039 -3.11463 D41 -3.12893 0.00030 -0.00239 0.01713 0.01450 -3.11443 D42 -1.11793 0.00001 -0.00060 0.01220 0.01171 -1.10622 D43 -0.59321 0.00019 0.05026 -0.09266 -0.04280 -0.63601 D44 1.56247 0.00060 0.05109 -0.09141 -0.04024 1.52224 D45 -2.71906 0.00084 0.05055 -0.08772 -0.03754 -2.75660 D46 1.02662 -0.00044 -0.03016 0.04120 0.01176 1.03838 D47 -0.91921 -0.00103 -0.03204 0.04153 0.00959 -0.90962 Item Value Threshold Converged? Maximum Force 0.003601 0.000450 NO RMS Force 0.000723 0.000300 NO Maximum Displacement 0.085882 0.001800 NO RMS Displacement 0.018160 0.001200 NO Predicted change in Energy=-9.237882D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.859528 -1.040989 0.140104 2 6 0 1.607927 -1.395395 0.639491 3 6 0 0.528311 -0.494833 0.576021 4 6 0 0.720342 0.772291 0.001736 5 6 0 1.985314 1.117654 -0.505977 6 6 0 3.049856 0.221283 -0.435751 7 1 0 -0.872035 -0.589618 2.191861 8 1 0 3.688094 -1.745168 0.193971 9 1 0 1.462980 -2.379286 1.082445 10 6 0 -0.787832 -0.911470 1.134904 11 6 0 -0.363831 1.806429 -0.121722 12 1 0 2.135802 2.095960 -0.961747 13 1 0 4.025135 0.498695 -0.830968 14 1 0 -0.509383 2.095767 -1.185412 15 16 0 -2.172445 -0.156581 0.210092 16 8 0 -1.642137 1.424410 0.383343 17 8 0 -2.081490 -0.611898 -1.176293 18 1 0 -0.133413 2.713986 0.477762 19 1 0 -0.903489 -2.010900 1.136778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393375 0.000000 3 C 2.433697 1.407343 0.000000 4 C 2.807711 2.427632 1.404379 0.000000 5 C 2.416901 2.787460 2.427693 1.406130 0.000000 6 C 1.400416 2.418460 2.809750 2.433441 1.393435 7 H 4.282289 3.034690 2.140301 3.031024 4.284571 8 H 1.088712 2.155904 3.419581 3.896422 3.403695 9 H 2.151602 1.088696 2.163616 3.413485 3.876146 10 C 3.782808 2.493849 1.489352 2.528579 3.807909 11 C 4.308872 3.836529 2.564872 1.503368 2.478012 12 H 3.402690 3.877135 3.414816 2.164238 1.089704 13 H 2.161538 3.404809 3.898012 3.419051 2.156294 14 H 4.790176 4.472302 3.300100 2.161743 2.764389 15 S 5.109581 4.001282 2.746343 3.045395 4.407197 16 O 5.138321 4.310433 2.903698 2.480361 3.747451 17 O 5.131343 4.186017 3.145691 3.339760 4.469851 18 H 4.813683 4.466031 3.277812 2.173863 2.829314 19 H 4.011780 2.633126 2.159388 3.416328 4.564173 6 7 8 9 10 6 C 0.000000 7 H 4.789899 0.000000 8 H 2.161210 5.110933 0.000000 9 H 3.403830 3.144202 2.478432 0.000000 10 C 4.298597 1.108077 4.649121 2.687637 0.000000 11 C 3.776845 3.369270 5.397370 4.723078 3.024212 12 H 2.150948 5.119049 4.301111 4.965807 4.689160 13 H 1.088267 5.856979 2.489783 4.302159 5.386824 14 H 4.091926 4.329986 5.854425 5.390685 3.808527 15 S 5.275634 2.409562 6.072050 4.349452 1.828192 16 O 4.912558 2.814267 6.204309 4.959697 2.598271 17 O 5.251029 3.578789 6.037386 4.559476 2.665507 18 H 4.145030 3.794404 5.879499 5.371735 3.742196 19 H 4.804625 1.770375 4.694905 2.395586 1.105498 11 12 13 14 15 11 C 0.000000 12 H 2.652854 0.000000 13 H 4.634244 2.477486 0.000000 14 H 1.111908 2.654624 4.820593 0.000000 15 S 2.689720 5.000814 6.318480 3.128303 0.000000 16 O 1.426568 4.066088 5.869367 2.048132 1.676537 17 O 3.148139 5.016381 6.216393 3.130983 1.462070 18 H 1.111815 2.757441 4.890175 1.813752 3.531212 19 H 4.055497 5.523350 5.870386 4.734195 2.430534 16 17 18 19 16 O 0.000000 17 O 2.602316 0.000000 18 H 1.987000 4.194331 0.000000 19 H 3.593691 2.948761 4.832377 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 -2.912626 -0.871001 0.141821 2 6 0 -1.682935 -1.436987 -0.188350 3 6 0 -0.538133 -0.631675 -0.335032 4 6 0 -0.642283 0.755853 -0.144768 5 6 0 -1.886164 1.316445 0.195376 6 6 0 -3.015484 0.512206 0.335012 7 1 0 0.881394 -1.272994 -1.802869 8 1 0 -3.792131 -1.502970 0.253077 9 1 0 -1.606268 -2.513249 -0.333409 10 6 0 0.752209 -1.278401 -0.702361 11 6 0 0.516270 1.705565 -0.270926 12 1 0 -1.969033 2.391343 0.354065 13 1 0 -3.973712 0.956141 0.597778 14 1 0 0.663386 2.271241 0.674963 15 16 0 2.173201 -0.391680 0.030301 16 8 0 1.770549 1.109707 -0.597779 17 8 0 2.020612 -0.431854 1.483832 18 1 0 0.368492 2.421869 -1.108304 19 1 0 0.782251 -2.339353 -0.393161 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0821761 0.7560926 0.6347006 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 343.8678864851 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 3\Xylene-SO2 product 2\xylene-so2 endo product pm62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000955 -0.000910 -0.000078 Ang= 0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.777924711892E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-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 0.000113921 0.000213755 -0.000174160 2 6 0.000183222 -0.000351239 0.000160993 3 6 -0.000732242 -0.000683560 0.000560364 4 6 0.000922252 0.000628489 0.000426723 5 6 0.000105767 0.000102975 -0.000059699 6 6 0.000173736 -0.000362081 -0.000014088 7 1 -0.000137091 0.000131198 0.000222705 8 1 0.000014190 -0.000036303 0.000005955 9 1 0.000023834 -0.000089262 -0.000086073 10 6 0.000163507 -0.000510498 -0.000619222 11 6 0.000377046 0.000755570 -0.001043498 12 1 0.000023984 0.000042271 0.000024499 13 1 0.000013954 0.000038903 0.000031928 14 1 -0.000220085 -0.000017993 0.000057784 15 16 -0.000029055 -0.003188859 0.001152647 16 8 -0.001143581 0.002959685 -0.000399654 17 8 -0.000063922 0.000625563 -0.000074824 18 1 0.000242915 -0.000153444 0.000000545 19 1 -0.000032351 -0.000105170 -0.000172926 ------------------------------------------------------------------- Cartesian Forces: Max 0.003188859 RMS 0.000701983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002629085 RMS 0.000419237 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= 2.6067D-01 4.1846D-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 0.01155 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 0.16003 0.16005 Eigenvalues --- 0.19911 0.21148 0.22000 0.22702 0.22965 Eigenvalues --- 0.24433 0.24701 0.31925 0.32502 0.32653 Eigenvalues --- 0.33169 0.33298 0.33800 0.34867 0.34936 Eigenvalues --- 0.34998 0.35038 0.37179 0.39713 0.41563 Eigenvalues --- 0.42613 0.44730 0.45814 0.46176 0.54882 Eigenvalues --- 0.91976 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-4.57020005D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.98070 -0.98070 Iteration 1 RMS(Cart)= 0.03839472 RMS(Int)= 0.00096246 Iteration 2 RMS(Cart)= 0.00115527 RMS(Int)= 0.00030650 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00030650 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 -0.00044 2.64596 R3 2.05737 0.00003 -0.00019 0.00038 0.00019 2.05755 R4 2.65949 0.00048 -0.00079 0.00320 0.00235 2.66184 R5 2.05734 0.00004 -0.00007 0.00047 0.00039 2.05773 R6 2.65389 0.00133 -0.00204 0.00241 0.00011 2.65400 R7 2.81447 -0.00014 -0.00589 0.00396 -0.00176 2.81270 R8 2.65720 0.00029 -0.00085 0.00162 0.00069 2.65789 R9 2.84095 0.00128 0.00349 0.00078 0.00397 2.84492 R10 2.63321 0.00029 -0.00063 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 0.00261 2.09658 R14 3.45478 -0.00019 -0.00233 -0.00300 -0.00506 3.44972 R15 2.08909 0.00011 -0.00061 0.00146 0.00084 2.08993 R16 2.10120 -0.00003 0.00218 -0.00117 0.00101 2.10221 R17 2.69582 0.00131 0.00268 0.00101 0.00352 2.69934 R18 2.10103 -0.00007 0.00014 0.00011 0.00025 2.10127 R19 3.16819 0.00263 0.00689 0.00766 0.01465 3.18284 R20 2.76291 -0.00013 0.00041 0.00005 0.00046 2.76337 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 2.10711 A5 2.08895 -0.00007 -0.00040 -0.00080 -0.00112 2.08783 A6 2.08807 0.00005 -0.00013 0.00022 0.00016 2.08823 A7 2.08393 -0.00015 0.00042 -0.00153 -0.00104 2.08289 A8 2.07371 -0.00019 -0.00428 -0.00146 -0.00514 2.06857 A9 2.12550 0.00034 0.00384 0.00297 0.00613 2.13163 A10 2.08549 -0.00025 -0.00117 0.00063 -0.00035 2.08515 A11 2.15991 0.00020 0.00372 0.00138 0.00380 2.16371 A12 2.03774 0.00005 -0.00256 -0.00205 -0.00386 2.03388 A13 2.10724 0.00010 0.00092 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 -0.00046 -0.00043 2.08601 A16 2.09061 0.00014 -0.00020 -0.00021 -0.00040 2.09021 A17 2.09543 -0.00005 -0.00015 0.00062 0.00046 2.09589 A18 2.09713 -0.00009 0.00035 -0.00041 -0.00006 2.09707 A19 1.92180 0.00011 -0.00136 -0.00052 -0.00174 1.92006 A20 1.94330 0.00000 0.00395 0.00698 0.01055 1.95385 A21 1.95120 -0.00003 -0.00278 0.00022 -0.00247 1.94873 A22 1.88077 -0.00022 -0.00210 -0.00345 -0.00558 1.87520 A23 1.85386 0.00007 0.00196 -0.00008 0.00183 1.85569 A24 1.90951 0.00007 0.00022 -0.00367 -0.00319 1.90631 A25 1.93046 0.00011 0.00138 -0.00246 -0.00085 1.92961 A26 2.01854 -0.00016 -0.00428 -0.00043 -0.00627 2.01227 A27 1.94741 -0.00012 -0.00073 -0.00013 -0.00038 1.94702 A28 1.86615 0.00013 0.00466 0.00061 0.00583 1.87198 A29 1.90766 0.00006 0.00182 0.00151 0.00323 1.91089 A30 1.78585 -0.00002 -0.00266 0.00133 -0.00094 1.78491 A31 1.66850 0.00082 0.00401 0.00533 0.00864 1.67714 A32 1.87965 0.00018 0.00123 0.00094 0.00218 1.88183 A33 1.95194 -0.00077 -0.00429 -0.01032 -0.01443 1.93752 A34 2.09368 -0.00079 -0.00888 -0.00613 -0.01604 2.07764 D1 -0.00355 -0.00003 0.00249 0.00166 0.00414 0.00059 D2 3.13692 -0.00010 0.00155 -0.00079 0.00074 3.13766 D3 -3.14142 0.00000 0.00129 0.00039 0.00167 -3.13975 D4 -0.00095 -0.00007 0.00035 -0.00207 -0.00173 -0.00267 D5 0.00042 -0.00001 -0.00123 -0.00374 -0.00497 -0.00455 D6 -3.13631 0.00001 -0.00090 -0.00352 -0.00441 -3.14072 D7 3.13829 -0.00004 -0.00003 -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 -3.13080 -0.00016 0.00280 0.00452 0.00727 -3.12353 D11 -3.13990 0.00010 0.00035 0.00548 0.00586 -3.13405 D12 0.01191 -0.00009 0.00375 0.00698 0.01066 0.02258 D13 0.00547 0.00001 -0.00253 -0.00559 -0.00813 -0.00266 D14 3.13695 -0.00025 -0.02077 -0.01042 -0.03137 3.10558 D15 3.13653 0.00020 -0.00607 -0.00716 -0.01319 3.12334 D16 -0.01518 -0.00006 -0.02431 -0.01199 -0.03643 -0.05161 D17 1.61386 0.00008 -0.01149 -0.02164 -0.03314 1.58072 D18 -2.58433 -0.00012 -0.01247 -0.02182 -0.03450 -2.61883 D19 -0.44256 -0.00006 -0.01131 -0.02135 -0.03275 -0.47531 D20 -1.51725 -0.00012 -0.00799 -0.02008 -0.02814 -1.54540 D21 0.56774 -0.00032 -0.00897 -0.02026 -0.02950 0.53824 D22 2.70952 -0.00026 -0.00781 -0.01978 -0.02776 2.68176 D23 -0.00867 -0.00005 0.00381 0.00355 0.00736 -0.00131 D24 3.13051 -0.00004 -0.00248 0.00481 0.00234 3.13284 D25 -3.14085 0.00019 0.02082 0.00804 0.02886 -3.11198 D26 -0.00167 0.00020 0.01453 0.00930 0.02384 0.02217 D27 -2.12948 0.00042 0.04838 0.04481 0.09352 -2.03596 D28 -0.00530 0.00057 0.05254 0.04335 0.09598 0.09068 D29 2.02614 0.00035 0.04560 0.04469 0.09025 2.11639 D30 1.00225 0.00017 0.03060 0.04011 0.07092 1.07317 D31 3.12644 0.00032 0.03475 0.03865 0.07338 -3.08337 D32 -1.12531 0.00010 0.02781 0.03999 0.06765 -1.05766 D33 0.00572 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 0.00435 -0.00013 0.00424 -3.12923 D36 0.00326 0.00003 0.00402 -0.00035 0.00367 0.00693 D37 -0.94888 0.00023 0.01355 0.02190 0.03550 -0.91338 D38 1.05933 -0.00023 0.01082 0.01311 0.02391 1.08325 D39 1.16034 0.00023 0.01292 0.02326 0.03611 1.19645 D40 -3.11463 -0.00024 0.01019 0.01447 0.02453 -3.09010 D41 -3.11443 0.00023 0.01422 0.01941 0.03364 -3.08079 D42 -1.10622 -0.00023 0.01148 0.01062 0.02206 -1.08416 D43 -0.63601 0.00027 -0.04197 -0.03533 -0.07687 -0.71288 D44 1.52224 0.00041 -0.03946 -0.03836 -0.07775 1.44449 D45 -2.75660 0.00051 -0.03682 -0.03586 -0.07232 -2.82893 D46 1.03838 -0.00033 0.01153 0.00525 0.01637 1.05475 D47 -0.90962 -0.00071 0.00941 0.00443 0.01380 -0.89582 Item Value Threshold Converged? Maximum Force 0.002629 0.000450 NO RMS Force 0.000419 0.000300 NO Maximum Displacement 0.178771 0.001800 NO RMS Displacement 0.038307 0.001200 NO Predicted change in Energy=-1.000151D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.864463 -1.039306 0.144021 2 6 0 1.609647 -1.398339 0.632278 3 6 0 0.528695 -0.497280 0.571027 4 6 0 0.723682 0.774097 0.007096 5 6 0 1.994096 1.126187 -0.483122 6 6 0 3.059203 0.229980 -0.414103 7 1 0 -0.853742 -0.636586 2.197664 8 1 0 3.692365 -1.744629 0.195055 9 1 0 1.462284 -2.387930 1.062052 10 6 0 -0.784111 -0.923342 1.128166 11 6 0 -0.366501 1.800114 -0.151709 12 1 0 2.147174 2.108862 -0.928859 13 1 0 4.037718 0.513273 -0.797085 14 1 0 -0.543195 2.018981 -1.228001 15 16 0 -2.182465 -0.135633 0.258331 16 8 0 -1.626209 1.445801 0.421018 17 8 0 -2.139726 -0.565363 -1.138762 18 1 0 -0.120742 2.743482 0.383160 19 1 0 -0.905401 -2.022035 1.092412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393507 0.000000 3 C 2.435557 1.408587 0.000000 4 C 2.808936 2.428017 1.404435 0.000000 5 C 2.416652 2.786601 2.427813 1.406496 0.000000 6 C 1.400183 2.418170 2.811203 2.434776 1.393701 7 H 4.266695 3.016453 2.139272 3.045797 4.290007 8 H 1.088810 2.156106 3.421409 3.897742 3.403766 9 H 2.151203 1.088904 2.165006 3.414217 3.875487 10 C 3.780751 2.490302 1.488419 2.532101 3.809888 11 C 4.311484 3.840560 2.569386 1.505467 2.477182 12 H 3.402430 3.876408 3.414836 2.164241 1.089846 13 H 2.161645 3.404830 3.899512 3.420171 2.156531 14 H 4.779926 4.446733 3.273685 2.163371 2.791015 15 S 5.128467 4.014272 2.752990 3.055555 4.425562 16 O 5.139905 4.313297 2.905457 2.478811 3.745160 17 O 5.187684 4.229449 3.169935 3.362477 4.514387 18 H 4.824740 4.495663 3.310529 2.175535 2.799755 19 H 4.009622 2.631765 2.157162 3.413235 4.560776 6 7 8 9 10 6 C 0.000000 7 H 4.783660 0.000000 8 H 2.161261 5.089724 0.000000 9 H 3.403327 3.117819 2.477656 0.000000 10 C 4.298815 1.109460 4.645863 2.682475 0.000000 11 C 3.777516 3.419717 5.399986 4.728359 3.038041 12 H 2.151039 5.130119 4.301185 4.965273 4.692339 13 H 1.088311 5.849537 2.490328 4.301887 5.387067 14 H 4.103684 4.345532 5.842072 5.356038 3.777145 15 S 5.297256 2.403637 6.091510 4.359243 1.825512 16 O 4.912101 2.844207 6.206217 4.964595 2.611902 17 O 5.309102 3.576390 6.097789 4.597805 2.665485 18 H 4.131025 3.905710 5.892224 5.412786 3.800091 19 H 4.802004 1.773053 4.692723 2.395982 1.105945 11 12 13 14 15 11 C 0.000000 12 H 2.649123 0.000000 13 H 4.633532 2.477382 0.000000 14 H 1.112442 2.708440 4.841240 0.000000 15 S 2.685698 5.019258 6.342370 3.088486 0.000000 16 O 1.428431 4.062048 5.868002 2.054438 1.684287 17 O 3.116743 5.056980 6.280208 3.039031 1.462315 18 H 1.111947 2.695845 4.864113 1.816372 3.543386 19 H 4.055499 5.519787 5.867913 4.673897 2.425922 16 17 18 19 16 O 0.000000 17 O 2.596420 0.000000 18 H 1.987923 4.164253 0.000000 19 H 3.605027 2.936595 4.881483 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 -2.923307 -0.870117 0.146212 2 6 0 -1.690434 -1.440538 -0.164440 3 6 0 -0.542683 -0.637513 -0.312553 4 6 0 -0.648283 0.752316 -0.140321 5 6 0 -1.897299 1.317752 0.173482 6 6 0 -3.028696 0.516038 0.313483 7 1 0 0.860629 -1.331624 -1.770431 8 1 0 -3.803489 -1.500861 0.260000 9 1 0 -1.612837 -2.519402 -0.289910 10 6 0 0.744188 -1.295721 -0.667682 11 6 0 0.516434 1.701970 -0.229880 12 1 0 -1.981503 2.394960 0.315948 13 1 0 -3.989886 0.964665 0.556936 14 1 0 0.685665 2.205862 0.747351 15 16 0 2.180930 -0.392597 0.005097 16 8 0 1.756467 1.111619 -0.622587 17 8 0 2.072477 -0.401780 1.463356 18 1 0 0.358889 2.468334 -1.020001 19 1 0 0.776574 -2.344230 -0.317406 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0972378 0.7513127 0.6292367 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 343.6226711504 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 3\Xylene-SO2 product 2\xylene-so2 endo product pm62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003340 -0.002071 -0.000565 Ang= 0.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.779168545175E-01 A.U. after 15 cycles NFock= 14 Conv=0.74D-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 -0.000114176 0.000129534 0.000217208 2 6 -0.000062439 0.000123309 -0.000053172 3 6 0.000664836 -0.000542839 0.000395344 4 6 0.000335813 0.000732820 -0.000929887 5 6 0.000128750 -0.000191241 -0.000224670 6 6 -0.000085835 0.000067953 0.000044931 7 1 0.000159866 -0.000193233 -0.000040518 8 1 -0.000047433 -0.000016116 -0.000038247 9 1 -0.000005191 0.000102064 -0.000007769 10 6 -0.000656627 0.000039435 -0.000024777 11 6 -0.000261719 -0.000384795 0.000542164 12 1 0.000062586 0.000014714 0.000138863 13 1 -0.000019332 0.000022882 0.000035524 14 1 -0.000025110 -0.000131378 0.000508949 15 16 -0.000120773 -0.000724121 0.000770700 16 8 0.000195515 0.001076998 -0.000807177 17 8 0.000005262 0.000304560 -0.000263862 18 1 -0.000107328 -0.000267861 -0.000239323 19 1 -0.000046663 -0.000162684 -0.000024282 ------------------------------------------------------------------- Cartesian Forces: Max 0.001076998 RMS 0.000356989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000607296 RMS 0.000185239 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= 2.75D-01 DXNew= 4.3839D-01 8.2376D-01 Trust test= 1.24D+00 RLast= 2.75D-01 DXMaxT set to 4.38D-01 ITU= 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00025 0.00687 0.01244 0.01611 0.01740 Eigenvalues --- 0.02016 0.02097 0.02119 0.02120 0.02134 Eigenvalues --- 0.02601 0.04426 0.05719 0.05953 0.06787 Eigenvalues --- 0.07118 0.10055 0.10782 0.12161 0.12313 Eigenvalues --- 0.14760 0.15992 0.16002 0.16003 0.16010 Eigenvalues --- 0.19672 0.21356 0.22000 0.22727 0.23092 Eigenvalues --- 0.24523 0.24666 0.31771 0.32506 0.32751 Eigenvalues --- 0.33174 0.33443 0.34836 0.34888 0.34939 Eigenvalues --- 0.35006 0.35046 0.38010 0.41482 0.41537 Eigenvalues --- 0.42817 0.44537 0.45835 0.46287 0.55666 Eigenvalues --- 0.92018 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-9.08073081D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.33070 -0.34144 0.01074 Iteration 1 RMS(Cart)= 0.03580526 RMS(Int)= 0.00090464 Iteration 2 RMS(Cart)= 0.00106319 RMS(Int)= 0.00028237 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00028237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63335 -0.00014 0.00010 -0.00102 -0.00084 2.63250 R2 2.64596 0.00000 -0.00012 -0.00019 -0.00019 2.64577 R3 2.05755 -0.00003 0.00006 -0.00024 -0.00018 2.05738 R4 2.66184 -0.00035 0.00079 -0.00138 -0.00064 2.66120 R5 2.05773 -0.00010 0.00013 -0.00034 -0.00021 2.05752 R6 2.65400 0.00061 0.00006 -0.00085 -0.00100 2.65300 R7 2.81270 0.00060 -0.00052 0.00132 0.00097 2.81368 R8 2.65789 0.00002 0.00024 -0.00034 -0.00017 2.65772 R9 2.84492 -0.00002 0.00127 -0.00062 0.00041 2.84533 R10 2.63371 -0.00017 0.00017 -0.00095 -0.00073 2.63299 R11 2.05951 -0.00003 0.00009 -0.00013 -0.00004 2.05947 R12 2.05661 -0.00002 0.00003 -0.00018 -0.00015 2.05646 R13 2.09658 -0.00010 0.00086 0.00026 0.00112 2.09770 R14 3.44972 0.00003 -0.00165 -0.00140 -0.00283 3.44689 R15 2.08993 0.00017 0.00029 0.00085 0.00113 2.09107 R16 2.10221 -0.00051 0.00031 -0.00053 -0.00022 2.10199 R17 2.69934 -0.00043 0.00114 -0.00299 -0.00204 2.69731 R18 2.10127 -0.00037 0.00008 -0.00050 -0.00042 2.10085 R19 3.18284 0.00048 0.00477 0.00252 0.00734 3.19018 R20 2.76337 0.00016 0.00015 0.00076 0.00091 2.76428 A1 2.09262 0.00013 -0.00009 0.00021 0.00016 2.09279 A2 2.09598 -0.00009 0.00000 -0.00024 -0.00027 2.09571 A3 2.09458 -0.00004 0.00010 0.00003 0.00010 2.09469 A4 2.10711 0.00000 0.00031 0.00021 0.00039 2.10750 A5 2.08783 0.00003 -0.00037 0.00013 -0.00017 2.08766 A6 2.08823 -0.00003 0.00005 -0.00034 -0.00022 2.08802 A7 2.08289 -0.00006 -0.00035 -0.00040 -0.00071 2.08218 A8 2.06857 0.00009 -0.00165 -0.00198 -0.00308 2.06549 A9 2.13163 -0.00003 0.00198 0.00234 0.00372 2.13535 A10 2.08515 -0.00003 -0.00010 0.00064 0.00075 2.08590 A11 2.16371 -0.00033 0.00122 -0.00108 -0.00094 2.16277 A12 2.03388 0.00036 -0.00125 0.00045 -0.00003 2.03386 A13 2.10837 -0.00008 0.00036 -0.00048 -0.00031 2.10807 A14 2.08878 0.00007 -0.00023 0.00034 0.00020 2.08898 A15 2.08601 0.00001 -0.00014 0.00016 0.00011 2.08612 A16 2.09021 0.00004 -0.00013 -0.00019 -0.00030 2.08991 A17 2.09589 0.00000 0.00015 0.00014 0.00028 2.09617 A18 2.09707 -0.00004 -0.00002 0.00006 0.00003 2.09710 A19 1.92006 -0.00010 -0.00056 -0.00344 -0.00389 1.91617 A20 1.95385 0.00003 0.00344 0.00669 0.00971 1.96356 A21 1.94873 0.00000 -0.00079 -0.00234 -0.00302 1.94572 A22 1.87520 0.00004 -0.00182 0.00072 -0.00107 1.87413 A23 1.85569 -0.00004 0.00058 -0.00070 -0.00018 1.85551 A24 1.90631 0.00006 -0.00106 -0.00119 -0.00203 1.90428 A25 1.92961 -0.00013 -0.00030 -0.00249 -0.00255 1.92706 A26 2.01227 0.00057 -0.00203 -0.00390 -0.00738 2.00489 A27 1.94702 -0.00002 -0.00012 0.00329 0.00359 1.95061 A28 1.87198 -0.00021 0.00188 0.00475 0.00711 1.87908 A29 1.91089 0.00001 0.00105 -0.00023 0.00073 1.91162 A30 1.78491 -0.00024 -0.00028 -0.00112 -0.00098 1.78393 A31 1.67714 0.00015 0.00281 -0.00118 0.00096 1.67810 A32 1.88183 0.00014 0.00071 0.00070 0.00132 1.88315 A33 1.93752 -0.00040 -0.00472 -0.00609 -0.01064 1.92687 A34 2.07764 -0.00015 -0.00521 -0.01144 -0.01770 2.05995 D1 0.00059 -0.00007 0.00134 -0.00072 0.00060 0.00119 D2 3.13766 -0.00001 0.00023 0.00074 0.00096 3.13862 D3 -3.13975 -0.00003 0.00054 -0.00005 0.00048 -3.13927 D4 -0.00267 0.00003 -0.00057 0.00142 0.00084 -0.00183 D5 -0.00455 0.00000 -0.00163 0.00002 -0.00162 -0.00617 D6 -3.14072 -0.00001 -0.00145 -0.00126 -0.00269 3.13977 D7 3.13578 -0.00004 -0.00083 -0.00065 -0.00150 3.13429 D8 -0.00038 -0.00005 -0.00065 -0.00193 -0.00257 -0.00295 D9 0.00303 0.00007 0.00082 0.00142 0.00226 0.00529 D10 -3.12353 0.00003 0.00237 0.00420 0.00655 -3.11698 D11 -3.13405 0.00001 0.00193 -0.00005 0.00190 -3.13215 D12 0.02258 -0.00003 0.00349 0.00273 0.00619 0.02877 D13 -0.00266 -0.00001 -0.00266 -0.00140 -0.00408 -0.00673 D14 3.10558 0.00006 -0.01015 -0.00102 -0.01124 3.09434 D15 3.12334 0.00004 -0.00429 -0.00433 -0.00861 3.11473 D16 -0.05161 0.00010 -0.01178 -0.00394 -0.01577 -0.06738 D17 1.58072 -0.00018 -0.01083 -0.03352 -0.04433 1.53639 D18 -2.61883 -0.00017 -0.01127 -0.03060 -0.04201 -2.66084 D19 -0.47531 -0.00006 -0.01071 -0.02898 -0.03977 -0.51508 D20 -1.54540 -0.00022 -0.00922 -0.03063 -0.03986 -1.58526 D21 0.53824 -0.00021 -0.00966 -0.02771 -0.03755 0.50069 D22 2.68176 -0.00010 -0.00909 -0.02609 -0.03530 2.64645 D23 -0.00131 -0.00006 0.00239 0.00072 0.00311 0.00181 D24 3.13284 0.00008 0.00080 0.00348 0.00427 3.13711 D25 -3.11198 -0.00011 0.00932 0.00040 0.00977 -3.10221 D26 0.02217 0.00003 0.00772 0.00315 0.01093 0.03309 D27 -2.03596 0.00003 0.03040 0.04710 0.07773 -1.95823 D28 0.09068 0.00007 0.03116 0.04857 0.07975 0.17043 D29 2.11639 0.00012 0.02935 0.04686 0.07611 2.19250 D30 1.07317 0.00009 0.02312 0.04748 0.07078 1.14396 D31 -3.08337 0.00013 0.02389 0.04894 0.07280 -3.01057 D32 -1.05766 0.00018 0.02207 0.04724 0.06916 -0.98850 D33 0.00493 0.00006 -0.00024 -0.00002 -0.00024 0.00469 D34 3.14109 0.00007 -0.00042 0.00125 0.00083 -3.14126 D35 -3.12923 -0.00008 0.00135 -0.00278 -0.00140 -3.13062 D36 0.00693 -0.00007 0.00117 -0.00150 -0.00032 0.00661 D37 -0.91338 0.00021 0.01159 0.01809 0.02976 -0.88363 D38 1.08325 -0.00012 0.00779 0.01120 0.01896 1.10221 D39 1.19645 0.00014 0.01180 0.01836 0.03014 1.22660 D40 -3.09010 -0.00019 0.00800 0.01147 0.01935 -3.07075 D41 -3.08079 0.00014 0.01097 0.01731 0.02834 -3.05245 D42 -1.08416 -0.00019 0.00717 0.01042 0.01755 -1.06661 D43 -0.71288 0.00010 -0.02496 -0.05495 -0.07958 -0.79246 D44 1.44449 0.00016 -0.02528 -0.05721 -0.08249 1.36199 D45 -2.82893 -0.00002 -0.02351 -0.05613 -0.07936 -2.90829 D46 1.05475 -0.00023 0.00529 0.02215 0.02694 1.08169 D47 -0.89582 -0.00034 0.00446 0.02355 0.02789 -0.86793 Item Value Threshold Converged? Maximum Force 0.000607 0.000450 NO RMS Force 0.000185 0.000300 YES Maximum Displacement 0.158943 0.001800 NO RMS Displacement 0.035796 0.001200 NO Predicted change in Energy=-2.746345D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.870094 -1.034675 0.153811 2 6 0 1.612485 -1.398737 0.629725 3 6 0 0.529681 -0.500832 0.562939 4 6 0 0.725860 0.771664 0.003273 5 6 0 1.999743 1.130292 -0.472731 6 6 0 3.066671 0.237395 -0.397031 7 1 0 -0.835310 -0.686466 2.197127 8 1 0 3.699018 -1.738344 0.208927 9 1 0 1.464306 -2.390194 1.054611 10 6 0 -0.782990 -0.933990 1.116288 11 6 0 -0.369334 1.789691 -0.173515 12 1 0 2.154269 2.115820 -0.911562 13 1 0 4.048177 0.525705 -0.768203 14 1 0 -0.582281 1.946777 -1.253907 15 16 0 -2.190826 -0.110235 0.299921 16 8 0 -1.601920 1.462952 0.467822 17 8 0 -2.189474 -0.507699 -1.107841 18 1 0 -0.108789 2.761662 0.299051 19 1 0 -0.912146 -2.030453 1.041933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393061 0.000000 3 C 2.435140 1.408247 0.000000 4 C 2.807715 2.426765 1.403908 0.000000 5 C 2.416019 2.785923 2.427810 1.406404 0.000000 6 C 1.400083 2.417812 2.811199 2.434150 1.393317 7 H 4.245752 2.992620 2.137342 3.062089 4.297241 8 H 1.088716 2.155464 3.420740 3.896422 3.403126 9 H 2.150607 1.088793 2.164476 3.412911 3.874698 10 C 3.779090 2.488178 1.488934 2.534696 3.811803 11 C 4.310229 3.839124 2.568479 1.505683 2.477269 12 H 3.401918 3.875721 3.414720 2.164263 1.089824 13 H 2.161661 3.404451 3.899428 3.419571 2.156134 14 H 4.773847 4.422390 3.244715 2.161625 2.818462 15 S 5.146732 4.029166 2.760961 3.061503 4.438104 16 O 5.131827 4.306724 2.899865 2.472295 3.737282 17 O 5.241059 4.274105 3.191450 3.372019 4.542677 18 H 4.827734 4.514538 3.334838 2.178122 2.775414 19 H 4.010695 2.634908 2.155932 3.407893 4.556711 6 7 8 9 10 6 C 0.000000 7 H 4.775838 0.000000 8 H 2.161156 5.061572 0.000000 9 H 3.402802 3.081601 2.476697 0.000000 10 C 4.299089 1.110053 4.643133 2.678558 0.000000 11 C 3.776997 3.459542 5.398590 4.726728 3.041897 12 H 2.150744 5.143378 4.300736 4.964479 4.694785 13 H 1.088231 5.840462 2.490505 4.301338 5.387225 14 H 4.119596 4.348290 5.835197 5.322320 3.735897 15 S 5.314872 2.401844 6.111406 4.373529 1.824015 16 O 4.903642 2.863247 6.198005 4.959112 2.614667 17 O 5.356069 3.576105 6.158141 4.644361 2.665834 18 H 4.115823 4.002513 5.895555 5.439404 3.844511 19 H 4.800494 1.773887 4.694898 2.403560 1.106545 11 12 13 14 15 11 C 0.000000 12 H 2.649461 0.000000 13 H 4.633111 2.477076 0.000000 14 H 1.112326 2.763056 4.867905 0.000000 15 S 2.674265 5.030196 6.361641 3.038601 0.000000 16 O 1.427354 4.054367 5.859163 2.058665 1.688170 17 O 3.076341 5.078334 6.331790 2.937492 1.462796 18 H 1.111724 2.646532 4.839309 1.816565 3.547206 19 H 4.045424 5.514583 5.866460 4.604134 2.423394 16 17 18 19 16 O 0.000000 17 O 2.590637 0.000000 18 H 1.986095 4.122780 0.000000 19 H 3.606836 2.927776 4.915447 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 -2.934431 -0.864671 0.144337 2 6 0 -1.699807 -1.441939 -0.143903 3 6 0 -0.547880 -0.644556 -0.286746 4 6 0 -0.651425 0.746638 -0.129217 5 6 0 -1.902717 1.319928 0.159886 6 6 0 -3.038182 0.523568 0.293534 7 1 0 0.838364 -1.397805 -1.728679 8 1 0 -3.817529 -1.491797 0.254585 9 1 0 -1.624072 -2.522276 -0.256187 10 6 0 0.737814 -1.314323 -0.626347 11 6 0 0.520049 1.689810 -0.201021 12 1 0 -1.985628 2.399145 0.286905 13 1 0 -4.001394 0.978006 0.517040 14 1 0 0.717549 2.139804 0.796860 15 16 0 2.188086 -0.392216 -0.015233 16 8 0 1.737111 1.101623 -0.659427 17 8 0 2.117390 -0.359911 1.445497 18 1 0 0.353802 2.497532 -0.946592 19 1 0 0.773008 -2.347579 -0.231905 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1173725 0.7472847 0.6255621 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 343.5838819468 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 3\Xylene-SO2 product 2\xylene-so2 endo product pm62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.005132 -0.001922 -0.000160 Ang= 0.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.779473440645E-01 A.U. after 15 cycles NFock= 14 Conv=0.75D-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 0.000270203 0.000040704 0.000072251 2 6 -0.000024925 -0.000270570 0.000171703 3 6 0.000161477 -0.000464591 0.000440439 4 6 0.000416381 0.001122108 -0.001219727 5 6 0.000032861 0.000005995 -0.000219931 6 6 0.000223143 0.000010057 0.000055088 7 1 0.000098259 -0.000235740 -0.000152177 8 1 0.000037049 -0.000035599 -0.000031157 9 1 0.000013502 0.000006122 0.000055180 10 6 -0.000649789 -0.000219649 0.000142008 11 6 0.000123737 -0.000034662 0.000748433 12 1 0.000021136 0.000010242 0.000074676 13 1 0.000034948 -0.000004318 -0.000009592 14 1 -0.000025996 0.000059221 0.000345211 15 16 -0.000168306 -0.000208257 0.000987027 16 8 -0.000458462 0.000415636 -0.000838165 17 8 -0.000018167 0.000146886 -0.000354916 18 1 -0.000041278 -0.000254602 -0.000250232 19 1 -0.000045772 -0.000088981 -0.000016121 ------------------------------------------------------------------- Cartesian Forces: Max 0.001219727 RMS 0.000359185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001131004 RMS 0.000211003 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= -3.05D-05 DEPred=-2.75D-05 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 2.63D-01 DXNew= 7.3728D-01 7.8819D-01 Trust test= 1.11D+00 RLast= 2.63D-01 DXMaxT set to 7.37D-01 ITU= 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00070 0.00297 0.01258 0.01616 0.01748 Eigenvalues --- 0.02016 0.02098 0.02119 0.02121 0.02137 Eigenvalues --- 0.02574 0.04125 0.05185 0.05966 0.06787 Eigenvalues --- 0.07141 0.10136 0.10868 0.12078 0.12278 Eigenvalues --- 0.14643 0.15990 0.16001 0.16003 0.16014 Eigenvalues --- 0.19471 0.21380 0.22000 0.22749 0.23113 Eigenvalues --- 0.24321 0.24688 0.31275 0.32533 0.32771 Eigenvalues --- 0.33193 0.33632 0.34822 0.34915 0.34960 Eigenvalues --- 0.35005 0.35077 0.38113 0.40891 0.41603 Eigenvalues --- 0.42781 0.44363 0.45835 0.46359 0.57245 Eigenvalues --- 0.92122 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-1.37518711D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.55665 1.11249 -0.91497 0.24582 Iteration 1 RMS(Cart)= 0.01301192 RMS(Int)= 0.00026307 Iteration 2 RMS(Cart)= 0.00011820 RMS(Int)= 0.00024261 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00024261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63250 0.00036 0.00093 -0.00132 -0.00033 2.63217 R2 2.64577 0.00020 0.00029 -0.00127 -0.00086 2.64491 R3 2.05738 0.00005 0.00025 -0.00026 -0.00001 2.05736 R4 2.66120 0.00031 0.00206 -0.00248 -0.00047 2.66073 R5 2.05752 0.00001 0.00037 -0.00051 -0.00014 2.05738 R6 2.65300 0.00113 0.00102 0.00005 0.00087 2.65387 R7 2.81368 0.00082 -0.00014 -0.00105 -0.00109 2.81259 R8 2.65772 0.00022 0.00075 -0.00089 -0.00020 2.65751 R9 2.84533 0.00019 0.00160 -0.00020 0.00121 2.84653 R10 2.63299 0.00030 0.00082 -0.00091 -0.00005 2.63294 R11 2.05947 -0.00002 0.00024 -0.00023 0.00001 2.05948 R12 2.05646 0.00003 0.00017 -0.00024 -0.00006 2.05640 R13 2.09770 -0.00021 0.00109 -0.00023 0.00086 2.09855 R14 3.44689 0.00016 -0.00155 -0.00185 -0.00323 3.44366 R15 2.09107 0.00009 0.00022 0.00084 0.00106 2.09212 R16 2.10199 -0.00032 0.00023 -0.00099 -0.00076 2.10123 R17 2.69731 0.00022 0.00259 -0.00138 0.00110 2.69841 R18 2.10085 -0.00034 0.00032 -0.00090 -0.00058 2.10027 R19 3.19018 0.00021 0.00482 0.00108 0.00597 3.19614 R20 2.76428 0.00030 -0.00020 0.00003 -0.00017 2.76412 A1 2.09279 0.00009 -0.00015 0.00024 0.00012 2.09291 A2 2.09571 -0.00004 0.00004 -0.00042 -0.00040 2.09531 A3 2.09469 -0.00006 0.00012 0.00018 0.00027 2.09496 A4 2.10750 -0.00002 0.00034 0.00010 0.00031 2.10781 A5 2.08766 0.00001 -0.00058 0.00016 -0.00035 2.08731 A6 2.08802 0.00001 0.00024 -0.00026 0.00004 2.08806 A7 2.08218 -0.00011 -0.00049 0.00019 -0.00024 2.08194 A8 2.06549 0.00006 -0.00100 -0.00151 -0.00198 2.06351 A9 2.13535 0.00005 0.00149 0.00130 0.00220 2.13754 A10 2.08590 -0.00008 -0.00027 -0.00034 -0.00044 2.08545 A11 2.16277 -0.00046 0.00202 -0.00036 0.00073 2.16350 A12 2.03386 0.00054 -0.00193 0.00099 -0.00026 2.03359 A13 2.10807 0.00002 0.00066 -0.00014 0.00035 2.10842 A14 2.08898 0.00000 -0.00036 0.00032 0.00005 2.08904 A15 2.08612 -0.00001 -0.00032 -0.00016 -0.00040 2.08572 A16 2.08991 0.00009 -0.00008 -0.00005 -0.00012 2.08979 A17 2.09617 -0.00006 0.00022 0.00018 0.00039 2.09656 A18 2.09710 -0.00003 -0.00014 -0.00012 -0.00027 2.09683 A19 1.91617 -0.00011 0.00090 -0.00224 -0.00121 1.91496 A20 1.96356 0.00007 0.00176 0.00539 0.00670 1.97026 A21 1.94572 0.00004 0.00038 -0.00284 -0.00232 1.94339 A22 1.87413 0.00000 -0.00273 0.00222 -0.00048 1.87365 A23 1.85551 -0.00005 0.00081 -0.00077 -0.00002 1.85548 A24 1.90428 0.00004 -0.00129 -0.00192 -0.00299 1.90129 A25 1.92706 -0.00006 0.00021 -0.00050 -0.00012 1.92695 A26 2.00489 0.00042 0.00015 0.00516 0.00414 2.00903 A27 1.95061 -0.00002 -0.00167 -0.00109 -0.00240 1.94822 A28 1.87908 -0.00022 -0.00042 -0.00292 -0.00294 1.87614 A29 1.91162 -0.00006 0.00138 -0.00040 0.00091 1.91253 A30 1.78393 -0.00007 0.00048 -0.00044 0.00037 1.78430 A31 1.67810 0.00015 0.00436 0.00708 0.01081 1.68890 A32 1.88315 0.00004 0.00056 0.00094 0.00151 1.88467 A33 1.92687 -0.00032 -0.00386 -0.00706 -0.01077 1.91610 A34 2.05995 0.00014 -0.00066 0.00238 0.00089 2.06083 D1 0.00119 -0.00005 0.00188 -0.00287 -0.00101 0.00018 D2 3.13862 0.00001 -0.00032 -0.00088 -0.00120 3.13742 D3 -3.13927 -0.00002 0.00058 -0.00150 -0.00093 -3.14020 D4 -0.00183 0.00004 -0.00162 0.00049 -0.00113 -0.00296 D5 -0.00617 0.00001 -0.00230 0.00140 -0.00090 -0.00708 D6 3.13977 0.00001 -0.00153 -0.00032 -0.00184 3.13793 D7 3.13429 -0.00002 -0.00101 0.00004 -0.00098 3.13330 D8 -0.00295 -0.00002 -0.00024 -0.00169 -0.00192 -0.00487 D9 0.00529 0.00004 0.00079 0.00191 0.00273 0.00802 D10 -3.11698 0.00005 0.00125 0.00303 0.00427 -3.11271 D11 -3.13215 -0.00003 0.00299 -0.00008 0.00293 -3.12922 D12 0.02877 -0.00002 0.00345 0.00103 0.00446 0.03323 D13 -0.00673 0.00001 -0.00300 0.00049 -0.00253 -0.00926 D14 3.09434 0.00011 -0.01080 0.00915 -0.00172 3.09262 D15 3.11473 0.00001 -0.00349 -0.00071 -0.00418 3.11055 D16 -0.06738 0.00010 -0.01129 0.00796 -0.00338 -0.07076 D17 1.53639 -0.00018 0.00036 -0.02107 -0.02070 1.51569 D18 -2.66084 -0.00021 -0.00133 -0.01630 -0.01778 -2.67862 D19 -0.51508 -0.00007 -0.00145 -0.01697 -0.01850 -0.53359 D20 -1.58526 -0.00017 0.00084 -0.01991 -0.01908 -1.60434 D21 0.50069 -0.00020 -0.00085 -0.01513 -0.01616 0.48454 D22 2.64645 -0.00006 -0.00096 -0.01581 -0.01688 2.62957 D23 0.00181 -0.00006 0.00259 -0.00194 0.00065 0.00246 D24 3.13711 0.00005 0.00030 0.00195 0.00223 3.13934 D25 -3.10221 -0.00013 0.00976 -0.00995 -0.00012 -3.10233 D26 0.03309 -0.00002 0.00747 -0.00606 0.00146 0.03456 D27 -1.95823 -0.00005 0.01599 -0.00314 0.01305 -1.94518 D28 0.17043 -0.00009 0.01570 -0.00363 0.01208 0.18252 D29 2.19250 0.00009 0.01522 -0.00152 0.01362 2.20612 D30 1.14396 0.00003 0.00840 0.00526 0.01382 1.15778 D31 -3.01057 0.00000 0.00811 0.00477 0.01286 -2.99771 D32 -0.98850 0.00017 0.00763 0.00688 0.01440 -0.97411 D33 0.00469 0.00005 0.00007 0.00100 0.00108 0.00577 D34 -3.14126 0.00004 -0.00071 0.00272 0.00202 -3.13924 D35 -3.13062 -0.00006 0.00236 -0.00289 -0.00049 -3.13112 D36 0.00661 -0.00006 0.00159 -0.00116 0.00044 0.00706 D37 -0.88363 0.00026 0.00716 0.01661 0.02384 -0.85979 D38 1.10221 -0.00001 0.00488 0.01205 0.01692 1.11913 D39 1.22660 0.00017 0.00756 0.01862 0.02614 1.25274 D40 -3.07075 -0.00010 0.00528 0.01405 0.01921 -3.05153 D41 -3.05245 0.00013 0.00638 0.01791 0.02436 -3.02809 D42 -1.06661 -0.00014 0.00410 0.01335 0.01743 -1.04918 D43 -0.79246 0.00017 -0.00563 0.01084 0.00553 -0.78693 D44 1.36199 0.00022 -0.00556 0.01150 0.00596 1.36795 D45 -2.90829 0.00003 -0.00398 0.00972 0.00600 -2.90229 D46 1.08169 -0.00027 -0.00388 -0.01747 -0.02176 1.05993 D47 -0.86793 -0.00030 -0.00549 -0.01977 -0.02528 -0.89321 Item Value Threshold Converged? Maximum Force 0.001131 0.000450 NO RMS Force 0.000211 0.000300 YES Maximum Displacement 0.063472 0.001800 NO RMS Displacement 0.012999 0.001200 NO Predicted change in Energy=-4.178606D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.872779 -1.032538 0.158495 2 6 0 1.613684 -1.398502 0.628477 3 6 0 0.530317 -0.501871 0.559018 4 6 0 0.726880 0.771041 -0.000721 5 6 0 2.002446 1.131080 -0.470797 6 6 0 3.070340 0.239810 -0.390194 7 1 0 -0.824977 -0.708321 2.197416 8 1 0 3.702021 -1.735569 0.216754 9 1 0 1.464943 -2.390931 1.050699 10 6 0 -0.780986 -0.937916 1.111793 11 6 0 -0.368855 1.788481 -0.182877 12 1 0 2.158250 2.117262 -0.907715 13 1 0 4.053391 0.530502 -0.755274 14 1 0 -0.586497 1.934611 -1.263455 15 16 0 -2.195690 -0.103774 0.322099 16 8 0 -1.601959 1.473490 0.464606 17 8 0 -2.223062 -0.497117 -1.086463 18 1 0 -0.102932 2.763899 0.278735 19 1 0 -0.912859 -2.033303 1.020043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392887 0.000000 3 C 2.434985 1.407997 0.000000 4 C 2.807691 2.426773 1.404368 0.000000 5 C 2.415518 2.785377 2.427800 1.406296 0.000000 6 C 1.399628 2.417355 2.811194 2.434276 1.393290 7 H 4.235057 2.980769 2.136303 3.070598 4.300823 8 H 1.088710 2.155060 3.420359 3.896389 3.402786 9 H 2.150176 1.088719 2.164214 3.412958 3.874070 10 C 3.777265 2.485996 1.488359 2.536115 3.812195 11 C 4.310786 3.840003 2.569948 1.506321 2.477528 12 H 3.401264 3.875183 3.414869 2.164202 1.089830 13 H 2.161461 3.404115 3.899385 3.419486 2.155921 14 H 4.774150 4.419259 3.241162 2.161794 2.824287 15 S 5.155458 4.035036 2.765091 3.067724 4.447235 16 O 5.137817 4.314575 2.908190 2.476582 3.739514 17 O 5.272967 4.298155 3.207605 3.389575 4.570010 18 H 4.825168 4.516046 3.338386 2.176733 2.767764 19 H 4.009345 2.634333 2.154202 3.405150 4.553562 6 7 8 9 10 6 C 0.000000 7 H 4.771600 0.000000 8 H 2.160909 5.046976 0.000000 9 H 3.402097 3.064289 2.475779 0.000000 10 C 4.298339 1.110506 4.640549 2.675665 0.000000 11 C 3.777490 3.479635 5.399135 4.727791 3.046189 12 H 2.150480 5.150281 4.300229 4.963856 4.695917 13 H 1.088198 5.835369 2.490658 4.300741 5.386408 14 H 4.124002 4.361145 5.835463 5.317333 3.732431 15 S 5.325081 2.400239 6.120200 4.377463 1.822306 16 O 4.907447 2.892513 6.204167 4.968213 2.628256 17 O 5.389616 3.575348 6.191829 4.664266 2.665749 18 H 4.109519 4.032245 5.892938 5.443017 3.854501 19 H 4.798091 1.774685 4.693722 2.404741 1.107105 11 12 13 14 15 11 C 0.000000 12 H 2.649481 0.000000 13 H 4.633186 2.476410 0.000000 14 H 1.111922 2.773724 4.874252 0.000000 15 S 2.678237 5.040063 6.372916 3.042778 0.000000 16 O 1.427935 4.054242 5.861768 2.056694 1.691327 17 O 3.078718 5.105176 6.368638 2.936490 1.462708 18 H 1.111415 2.634150 4.830347 1.816564 3.550362 19 H 4.043388 5.511366 5.864169 4.589686 2.419889 16 17 18 19 16 O 0.000000 17 O 2.583578 0.000000 18 H 1.986652 4.122250 0.000000 19 H 3.616762 2.917854 4.921247 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 -2.939813 -0.865073 0.143115 2 6 0 -1.703568 -1.443018 -0.135831 3 6 0 -0.551262 -0.646242 -0.276512 4 6 0 -0.655636 0.745794 -0.122912 5 6 0 -1.908786 1.319308 0.157024 6 6 0 -3.044932 0.523241 0.286274 7 1 0 0.825545 -1.423439 -1.713229 8 1 0 -3.823086 -1.492384 0.250808 9 1 0 -1.627066 -2.523818 -0.242267 10 6 0 0.733353 -1.319125 -0.611483 11 6 0 0.516069 1.690005 -0.190550 12 1 0 -1.993241 2.398996 0.278964 13 1 0 -4.009678 0.978657 0.500837 14 1 0 0.716059 2.131997 0.809959 15 16 0 2.191138 -0.393525 -0.029311 16 8 0 1.735456 1.110197 -0.655218 17 8 0 2.147659 -0.355219 1.432249 18 1 0 0.345161 2.502587 -0.929295 19 1 0 0.770631 -2.345355 -0.197788 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1235637 0.7444621 0.6222271 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 343.3958378091 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 3\Xylene-SO2 product 2\xylene-so2 endo product pm62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000456 -0.001079 -0.000344 Ang= 0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.779639414295E-01 A.U. after 16 cycles NFock= 15 Conv=0.65D-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 0.000487332 -0.000235820 0.000057150 2 6 -0.000034081 -0.000426561 0.000229075 3 6 0.000287858 0.000248983 0.000025276 4 6 -0.000259769 0.000859781 -0.000921156 5 6 -0.000097882 0.000185602 -0.000183181 6 6 0.000336200 0.000235780 -0.000018800 7 1 0.000097983 -0.000289813 -0.000253674 8 1 0.000086991 -0.000045515 -0.000034734 9 1 0.000018159 -0.000043379 0.000138708 10 6 -0.000846392 -0.000092242 0.000488485 11 6 -0.000188830 -0.000543200 0.000816196 12 1 -0.000009535 0.000020458 0.000017102 13 1 0.000067990 -0.000024255 -0.000065140 14 1 0.000110572 0.000100035 0.000084165 15 16 -0.000060312 0.001766760 0.000237425 16 8 0.000270454 -0.001155868 -0.000062044 17 8 -0.000000793 -0.000401150 -0.000433721 18 1 -0.000195899 -0.000080720 -0.000189636 19 1 -0.000070045 -0.000078875 0.000068504 ------------------------------------------------------------------- Cartesian Forces: Max 0.001766760 RMS 0.000414848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001133213 RMS 0.000251646 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= -1.66D-05 DEPred=-4.18D-05 R= 3.97D-01 Trust test= 3.97D-01 RLast= 8.72D-02 DXMaxT set to 7.37D-01 ITU= 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00032 0.00643 0.01480 0.01615 0.01747 Eigenvalues --- 0.02018 0.02105 0.02119 0.02121 0.02137 Eigenvalues --- 0.02537 0.04399 0.05731 0.06346 0.06816 Eigenvalues --- 0.07160 0.10177 0.10925 0.12083 0.12302 Eigenvalues --- 0.14953 0.15989 0.16001 0.16003 0.16019 Eigenvalues --- 0.19554 0.21485 0.22001 0.22759 0.23044 Eigenvalues --- 0.24214 0.24679 0.32169 0.32589 0.32806 Eigenvalues --- 0.33195 0.33637 0.34862 0.34919 0.34998 Eigenvalues --- 0.35021 0.35880 0.38069 0.40442 0.41655 Eigenvalues --- 0.43861 0.45183 0.45843 0.46437 0.57584 Eigenvalues --- 0.92206 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.07873613D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.87785 0.39141 -0.29614 -0.32153 0.34840 Iteration 1 RMS(Cart)= 0.00929650 RMS(Int)= 0.00016017 Iteration 2 RMS(Cart)= 0.00005706 RMS(Int)= 0.00015359 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015359 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63217 0.00065 0.00035 0.00068 0.00099 2.63317 R2 2.64491 0.00050 0.00078 -0.00004 0.00068 2.64559 R3 2.05736 0.00009 0.00002 0.00014 0.00016 2.05752 R4 2.66073 0.00064 0.00010 0.00066 0.00079 2.66152 R5 2.05738 0.00009 -0.00002 0.00018 0.00016 2.05754 R6 2.65387 0.00049 0.00035 0.00046 0.00093 2.65480 R7 2.81259 0.00105 0.00253 0.00016 0.00258 2.81517 R8 2.65751 0.00025 0.00026 -0.00015 0.00015 2.65767 R9 2.84653 -0.00047 -0.00139 0.00015 -0.00106 2.84547 R10 2.63294 0.00046 0.00002 0.00071 0.00070 2.63364 R11 2.05948 0.00001 0.00003 -0.00007 -0.00003 2.05945 R12 2.05640 0.00008 0.00003 0.00009 0.00012 2.05652 R13 2.09855 -0.00031 -0.00011 -0.00066 -0.00077 2.09779 R14 3.44366 0.00024 0.00060 -0.00008 0.00035 3.44401 R15 2.09212 0.00008 0.00037 0.00003 0.00040 2.09253 R16 2.10123 -0.00009 -0.00077 0.00089 0.00012 2.10135 R17 2.69841 -0.00043 -0.00173 -0.00001 -0.00163 2.69678 R18 2.10027 -0.00020 -0.00010 -0.00034 -0.00044 2.09983 R19 3.19614 -0.00113 -0.00159 -0.00077 -0.00239 3.19375 R20 2.76412 0.00053 0.00011 0.00055 0.00065 2.76477 A1 2.09291 -0.00005 0.00020 -0.00026 -0.00008 2.09283 A2 2.09531 0.00006 -0.00014 0.00036 0.00023 2.09554 A3 2.09496 -0.00001 -0.00006 -0.00009 -0.00015 2.09481 A4 2.10781 -0.00007 -0.00015 0.00011 0.00002 2.10783 A5 2.08731 0.00003 0.00017 -0.00016 -0.00002 2.08729 A6 2.08806 0.00004 -0.00002 0.00006 0.00000 2.08806 A7 2.08194 -0.00003 -0.00028 0.00004 -0.00026 2.08168 A8 2.06351 0.00024 0.00107 -0.00129 -0.00048 2.06303 A9 2.13754 -0.00021 -0.00080 0.00123 0.00072 2.13827 A10 2.08545 0.00007 0.00068 -0.00027 0.00030 2.08576 A11 2.16350 -0.00039 -0.00177 -0.00066 -0.00177 2.16173 A12 2.03359 0.00033 0.00104 0.00097 0.00164 2.03524 A13 2.10842 0.00004 -0.00048 0.00036 -0.00003 2.10839 A14 2.08904 -0.00003 0.00037 -0.00044 -0.00011 2.08892 A15 2.08572 0.00000 0.00011 0.00007 0.00014 2.08587 A16 2.08979 0.00003 0.00002 0.00005 0.00006 2.08985 A17 2.09656 -0.00005 0.00007 -0.00032 -0.00025 2.09631 A18 2.09683 0.00001 -0.00008 0.00027 0.00019 2.09702 A19 1.91496 -0.00010 -0.00037 -0.00094 -0.00137 1.91359 A20 1.97026 -0.00002 0.00011 0.00271 0.00293 1.97319 A21 1.94339 0.00013 0.00053 -0.00144 -0.00093 1.94246 A22 1.87365 0.00009 0.00067 0.00051 0.00121 1.87486 A23 1.85548 -0.00011 -0.00079 -0.00062 -0.00139 1.85409 A24 1.90129 0.00001 -0.00018 -0.00035 -0.00063 1.90066 A25 1.92695 -0.00006 -0.00114 0.00078 -0.00045 1.92650 A26 2.00903 0.00042 -0.00080 -0.00078 -0.00079 2.00824 A27 1.94822 0.00001 0.00153 0.00004 0.00131 1.94953 A28 1.87614 -0.00016 0.00046 0.00195 0.00213 1.87827 A29 1.91253 -0.00010 -0.00065 -0.00122 -0.00182 1.91071 A30 1.78430 -0.00013 0.00066 -0.00089 -0.00043 1.78387 A31 1.68890 -0.00016 -0.00272 0.00144 -0.00096 1.68795 A32 1.88467 -0.00014 -0.00032 -0.00036 -0.00071 1.88396 A33 1.91610 0.00022 0.00036 -0.00015 0.00013 1.91623 A34 2.06083 0.00040 -0.00129 -0.00118 -0.00193 2.05890 D1 0.00018 0.00000 -0.00071 0.00029 -0.00041 -0.00024 D2 3.13742 0.00006 -0.00016 0.00057 0.00042 3.13784 D3 -3.14020 0.00000 -0.00026 0.00072 0.00046 -3.13974 D4 -0.00296 0.00007 0.00029 0.00100 0.00129 -0.00167 D5 -0.00708 0.00001 0.00025 0.00139 0.00164 -0.00544 D6 3.13793 0.00002 -0.00006 0.00159 0.00152 3.13946 D7 3.13330 0.00000 -0.00020 0.00096 0.00077 3.13407 D8 -0.00487 0.00001 -0.00051 0.00116 0.00065 -0.00422 D9 0.00802 -0.00001 0.00042 -0.00241 -0.00200 0.00602 D10 -3.11271 0.00006 0.00005 -0.00125 -0.00117 -3.11388 D11 -3.12922 -0.00008 -0.00013 -0.00269 -0.00283 -3.13205 D12 0.03323 0.00000 -0.00050 -0.00153 -0.00200 0.03123 D13 -0.00926 0.00002 0.00033 0.00283 0.00316 -0.00610 D14 3.09262 0.00016 0.00541 0.00390 0.00939 3.10201 D15 3.11055 -0.00005 0.00070 0.00158 0.00227 3.11282 D16 -0.07076 0.00008 0.00578 0.00266 0.00850 -0.06225 D17 1.51569 -0.00017 -0.00444 -0.01509 -0.01951 1.49618 D18 -2.67862 -0.00015 -0.00378 -0.01331 -0.01701 -2.69563 D19 -0.53359 -0.00005 -0.00355 -0.01286 -0.01637 -0.54996 D20 -1.60434 -0.00009 -0.00481 -0.01387 -0.01863 -1.62298 D21 0.48454 -0.00007 -0.00416 -0.01210 -0.01613 0.46840 D22 2.62957 0.00003 -0.00392 -0.01165 -0.01550 2.61407 D23 0.00246 -0.00002 -0.00079 -0.00118 -0.00197 0.00049 D24 3.13934 0.00003 0.00170 -0.00249 -0.00079 3.13855 D25 -3.10233 -0.00013 -0.00553 -0.00214 -0.00768 -3.11000 D26 0.03456 -0.00008 -0.00304 -0.00345 -0.00650 0.02805 D27 -1.94518 -0.00025 -0.00036 0.00653 0.00600 -1.93919 D28 0.18252 -0.00020 -0.00124 0.00916 0.00789 0.19040 D29 2.20612 -0.00008 0.00021 0.00751 0.00773 2.21385 D30 1.15778 -0.00012 0.00460 0.00755 0.01203 1.16981 D31 -2.99771 -0.00007 0.00372 0.01018 0.01392 -2.98379 D32 -0.97411 0.00005 0.00517 0.00854 0.01377 -0.96033 D33 0.00577 0.00000 0.00051 -0.00095 -0.00045 0.00532 D34 -3.13924 -0.00001 0.00082 -0.00115 -0.00033 -3.13957 D35 -3.13112 -0.00004 -0.00198 0.00036 -0.00162 -3.13274 D36 0.00706 -0.00005 -0.00167 0.00016 -0.00150 0.00555 D37 -0.85979 0.00008 -0.00067 0.00968 0.00900 -0.85079 D38 1.11913 0.00022 -0.00145 0.01001 0.00856 1.12770 D39 1.25274 0.00000 -0.00064 0.01053 0.00993 1.26267 D40 -3.05153 0.00014 -0.00141 0.01086 0.00950 -3.04204 D41 -3.02809 -0.00008 -0.00130 0.00990 0.00862 -3.01948 D42 -1.04918 0.00006 -0.00208 0.01023 0.00818 -1.04100 D43 -0.78693 -0.00017 -0.00513 -0.00983 -0.01525 -0.80219 D44 1.36795 -0.00008 -0.00683 -0.00785 -0.01474 1.35321 D45 -2.90229 -0.00032 -0.00708 -0.00886 -0.01614 -2.91843 D46 1.05993 0.00008 0.00538 0.00061 0.00613 1.06606 D47 -0.89321 0.00025 0.00688 0.00041 0.00729 -0.88592 Item Value Threshold Converged? Maximum Force 0.001133 0.000450 NO RMS Force 0.000252 0.000300 YES Maximum Displacement 0.036118 0.001800 NO RMS Displacement 0.009293 0.001200 NO Predicted change in Energy=-1.155516D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.876329 -1.030062 0.164822 2 6 0 1.616086 -1.397135 0.632415 3 6 0 0.530591 -0.503000 0.555903 4 6 0 0.727046 0.769372 -0.006328 5 6 0 2.003011 1.129977 -0.475127 6 6 0 3.072612 0.240701 -0.388888 7 1 0 -0.822214 -0.726622 2.193956 8 1 0 3.707072 -1.731017 0.228046 9 1 0 1.468423 -2.388007 1.058860 10 6 0 -0.782776 -0.941442 1.105553 11 6 0 -0.369111 1.786276 -0.184239 12 1 0 2.158073 2.115204 -0.914416 13 1 0 4.055969 0.531498 -0.753255 14 1 0 -0.595656 1.926605 -1.263822 15 16 0 -2.198979 -0.095559 0.330745 16 8 0 -1.594815 1.475985 0.477506 17 8 0 -2.237837 -0.481645 -1.079913 18 1 0 -0.099135 2.764753 0.267890 19 1 0 -0.917456 -2.035548 1.000930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393412 0.000000 3 C 2.435822 1.408414 0.000000 4 C 2.808322 2.427373 1.404860 0.000000 5 C 2.416193 2.786154 2.428510 1.406377 0.000000 6 C 1.399986 2.418064 2.812044 2.434650 1.393662 7 H 4.229502 2.972088 2.136190 3.078873 4.307304 8 H 1.088792 2.155739 3.421337 3.897105 3.403463 9 H 2.150702 1.088801 2.164659 3.413695 3.874934 10 C 3.779138 2.487179 1.489725 2.538254 3.814438 11 C 4.311204 3.839536 2.568669 1.505757 2.478368 12 H 3.401962 3.875947 3.415484 2.164192 1.089813 13 H 2.161686 3.404810 3.900304 3.419972 2.156424 14 H 4.778868 4.419815 3.237717 2.161022 2.830146 15 S 5.163291 4.042255 2.768981 3.069747 4.450628 16 O 5.135092 4.311462 2.905147 2.474760 3.737858 17 O 5.291958 4.315427 3.215671 3.392368 4.576886 18 H 4.823342 4.516212 3.340317 2.176997 2.764703 19 H 4.012840 2.638600 2.154899 3.403900 4.552847 6 7 8 9 10 6 C 0.000000 7 H 4.772470 0.000000 8 H 2.161208 5.038655 0.000000 9 H 3.402867 3.048879 2.476577 0.000000 10 C 4.300562 1.110101 4.642433 2.676309 0.000000 11 C 3.778377 3.489380 5.399685 4.727205 3.045510 12 H 2.150889 5.159464 4.300934 4.964711 4.698081 13 H 1.088264 5.836574 2.490714 4.301473 5.388708 14 H 4.130855 4.364307 5.841004 5.317062 3.724869 15 S 5.331098 2.401099 6.129168 4.385807 1.822491 16 O 4.905246 2.897342 6.201378 4.965062 2.626367 17 O 5.403717 3.575223 6.213986 4.684541 2.665497 18 H 4.106357 4.052441 5.890734 5.443695 3.860690 19 H 4.799327 1.773603 4.698547 2.412468 1.107317 11 12 13 14 15 11 C 0.000000 12 H 2.651040 0.000000 13 H 4.634606 2.477116 0.000000 14 H 1.111986 2.782207 4.883094 0.000000 15 S 2.674870 5.042004 6.379077 3.033551 0.000000 16 O 1.427073 4.053421 5.859879 2.057571 1.690060 17 O 3.072106 5.108331 6.383193 2.920659 1.463054 18 H 1.111182 2.629591 4.826494 1.815260 3.548899 19 H 4.038768 5.509644 5.865308 4.575075 2.419712 16 17 18 19 16 O 0.000000 17 O 2.582895 0.000000 18 H 1.985427 4.114575 0.000000 19 H 3.614367 2.913405 4.924417 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 -2.944893 -0.862943 0.139324 2 6 0 -1.707929 -1.443255 -0.134089 3 6 0 -0.553082 -0.648358 -0.268621 4 6 0 -0.656372 0.744454 -0.116843 5 6 0 -1.909577 1.320112 0.158818 6 6 0 -3.047913 0.525788 0.283453 7 1 0 0.820362 -1.447233 -1.696472 8 1 0 -3.829995 -1.488538 0.242735 9 1 0 -1.633110 -2.524141 -0.241684 10 6 0 0.733001 -1.324896 -0.596597 11 6 0 0.516714 1.685619 -0.190214 12 1 0 -1.992596 2.399985 0.279953 13 1 0 -4.012723 0.982617 0.495038 14 1 0 0.724615 2.124037 0.810326 15 16 0 2.193983 -0.392158 -0.033565 16 8 0 1.729418 1.104084 -0.667397 17 8 0 2.161249 -0.342633 1.428284 18 1 0 0.343135 2.502108 -0.923659 19 1 0 0.771562 -2.345037 -0.167671 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1292934 0.7427015 0.6210021 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 343.3445139259 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 3\Xylene-SO2 product 2\xylene-so2 endo product pm62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001818 -0.000550 -0.000012 Ang= 0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.779872024152E-01 A.U. after 14 cycles NFock= 13 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 0.000027808 0.000012399 -0.000023448 2 6 -0.000029240 -0.000026040 0.000044527 3 6 0.000077454 0.000123617 0.000058118 4 6 0.000048499 0.000268400 -0.000247406 5 6 -0.000040223 -0.000116713 -0.000049594 6 6 -0.000007854 0.000025780 0.000063786 7 1 0.000004231 -0.000142956 -0.000131156 8 1 0.000004499 0.000007061 0.000003943 9 1 0.000021976 0.000028780 0.000063152 10 6 -0.000073443 -0.000185679 0.000135545 11 6 0.000136944 -0.000110819 0.000156418 12 1 -0.000001167 -0.000007774 0.000009839 13 1 -0.000001684 -0.000013323 -0.000028967 14 1 0.000004224 0.000084033 0.000024709 15 16 0.000029853 0.001066883 0.000254880 16 8 -0.000143673 -0.000722790 0.000038453 17 8 -0.000009613 -0.000308997 -0.000272734 18 1 -0.000053555 0.000021204 -0.000067711 19 1 0.000004964 -0.000003067 -0.000032354 ------------------------------------------------------------------- Cartesian Forces: Max 0.001066883 RMS 0.000200043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000588493 RMS 0.000092661 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= -2.33D-05 DEPred=-1.16D-05 R= 2.01D+00 TightC=F SS= 1.41D+00 RLast= 6.43D-02 DXNew= 1.2399D+00 1.9276D-01 Trust test= 2.01D+00 RLast= 6.43D-02 DXMaxT set to 7.37D-01 ITU= 1 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00045 0.00398 0.01288 0.01616 0.01780 Eigenvalues --- 0.01997 0.02095 0.02119 0.02121 0.02135 Eigenvalues --- 0.02518 0.04368 0.05797 0.06306 0.06692 Eigenvalues --- 0.07079 0.10165 0.10972 0.12035 0.12278 Eigenvalues --- 0.14642 0.15998 0.16002 0.16003 0.16025 Eigenvalues --- 0.19522 0.21463 0.22001 0.22557 0.22784 Eigenvalues --- 0.23981 0.24654 0.32150 0.32276 0.32627 Eigenvalues --- 0.33038 0.33206 0.34204 0.34866 0.34936 Eigenvalues --- 0.34999 0.35045 0.37361 0.40625 0.41622 Eigenvalues --- 0.43765 0.45357 0.45840 0.46407 0.59837 Eigenvalues --- 0.91446 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.67577050D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.74731 -0.57177 -0.07319 -0.17579 0.07344 Iteration 1 RMS(Cart)= 0.01480139 RMS(Int)= 0.00012307 Iteration 2 RMS(Cart)= 0.00014999 RMS(Int)= 0.00002350 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002350 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63317 0.00003 0.00058 -0.00031 0.00027 2.63343 R2 2.64559 -0.00001 0.00037 -0.00047 -0.00009 2.64550 R3 2.05752 0.00000 0.00008 -0.00008 0.00000 2.05752 R4 2.66152 0.00001 0.00027 -0.00029 -0.00003 2.66149 R5 2.05754 0.00000 0.00004 -0.00007 -0.00002 2.05751 R6 2.65480 0.00009 0.00074 -0.00023 0.00050 2.65530 R7 2.81517 0.00017 0.00197 -0.00010 0.00183 2.81700 R8 2.65767 -0.00006 0.00001 -0.00045 -0.00044 2.65722 R9 2.84547 -0.00013 -0.00083 -0.00044 -0.00123 2.84424 R10 2.63364 -0.00001 0.00041 -0.00035 0.00006 2.63370 R11 2.05945 -0.00001 -0.00005 -0.00002 -0.00007 2.05938 R12 2.05652 0.00000 0.00006 -0.00004 0.00002 2.05654 R13 2.09779 -0.00016 -0.00050 -0.00015 -0.00065 2.09714 R14 3.44401 0.00013 -0.00022 -0.00003 -0.00030 3.44371 R15 2.09253 0.00001 0.00054 0.00015 0.00069 2.09322 R16 2.10135 -0.00001 -0.00014 0.00013 -0.00001 2.10134 R17 2.69678 0.00007 -0.00149 0.00034 -0.00112 2.69566 R18 2.09983 -0.00002 -0.00049 0.00023 -0.00026 2.09957 R19 3.19375 -0.00059 -0.00107 -0.00101 -0.00206 3.19169 R20 2.76477 0.00034 0.00052 0.00039 0.00091 2.76568 A1 2.09283 0.00000 0.00000 -0.00005 -0.00005 2.09278 A2 2.09554 0.00001 0.00007 -0.00004 0.00003 2.09557 A3 2.09481 -0.00001 -0.00007 0.00009 0.00001 2.09482 A4 2.10783 -0.00002 0.00004 0.00019 0.00022 2.10805 A5 2.08729 0.00000 -0.00001 -0.00022 -0.00022 2.08706 A6 2.08806 0.00001 -0.00003 0.00003 0.00001 2.08807 A7 2.08168 0.00000 -0.00023 -0.00021 -0.00042 2.08126 A8 2.06303 -0.00003 -0.00064 -0.00138 -0.00197 2.06105 A9 2.13827 0.00003 0.00086 0.00162 0.00240 2.14067 A10 2.08576 -0.00002 0.00025 -0.00002 0.00022 2.08598 A11 2.16173 -0.00013 -0.00157 -0.00006 -0.00162 2.16011 A12 2.03524 0.00015 0.00146 0.00006 0.00153 2.03677 A13 2.10839 0.00002 -0.00007 0.00019 0.00011 2.10850 A14 2.08892 -0.00001 0.00000 -0.00005 -0.00005 2.08887 A15 2.08587 -0.00001 0.00008 -0.00014 -0.00006 2.08581 A16 2.08985 0.00002 0.00002 -0.00010 -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 1.91359 -0.00002 -0.00151 0.00052 -0.00098 1.91260 A20 1.97319 -0.00005 0.00358 0.00158 0.00503 1.97822 A21 1.94246 0.00005 -0.00123 -0.00108 -0.00226 1.94020 A22 1.87486 0.00002 0.00112 -0.00026 0.00089 1.87575 A23 1.85409 -0.00003 -0.00120 -0.00008 -0.00130 1.85279 A24 1.90066 0.00003 -0.00097 -0.00075 -0.00167 1.89900 A25 1.92650 0.00005 -0.00055 0.00077 0.00022 1.92671 A26 2.00824 0.00004 -0.00016 -0.00132 -0.00143 2.00681 A27 1.94953 0.00003 0.00095 0.00026 0.00119 1.95072 A28 1.87827 -0.00007 0.00137 0.00039 0.00174 1.88001 A29 1.91071 -0.00007 -0.00136 -0.00046 -0.00182 1.90890 A30 1.78387 0.00001 -0.00029 0.00031 0.00002 1.78389 A31 1.68795 -0.00003 0.00065 0.00142 0.00199 1.68994 A32 1.88396 -0.00016 -0.00029 -0.00117 -0.00146 1.88250 A33 1.91623 0.00015 -0.00182 0.00092 -0.00090 1.91534 A34 2.05890 0.00017 -0.00192 0.00031 -0.00160 2.05731 D1 -0.00024 0.00000 -0.00073 -0.00002 -0.00074 -0.00098 D2 3.13784 0.00003 0.00014 0.00021 0.00036 3.13819 D3 -3.13974 0.00000 0.00011 -0.00041 -0.00030 -3.14004 D4 -0.00167 0.00002 0.00098 -0.00018 0.00080 -0.00087 D5 -0.00544 0.00001 0.00127 0.00067 0.00193 -0.00351 D6 3.13946 0.00001 0.00086 0.00074 0.00160 3.14105 D7 3.13407 0.00001 0.00043 0.00106 0.00149 3.13556 D8 -0.00422 0.00002 0.00003 0.00113 0.00116 -0.00307 D9 0.00602 -0.00002 -0.00097 -0.00148 -0.00244 0.00358 D10 -3.11388 0.00000 0.00001 -0.00294 -0.00292 -3.11680 D11 -3.13205 -0.00005 -0.00184 -0.00170 -0.00354 -3.13559 D12 0.03123 -0.00003 -0.00086 -0.00316 -0.00402 0.02722 D13 -0.00610 0.00003 0.00210 0.00231 0.00440 -0.00170 D14 3.10201 0.00005 0.00787 0.00156 0.00942 3.11143 D15 3.11282 0.00000 0.00105 0.00379 0.00484 3.11766 D16 -0.06225 0.00003 0.00682 0.00305 0.00986 -0.05239 D17 1.49618 -0.00006 -0.02032 -0.00961 -0.02991 1.46627 D18 -2.69563 -0.00009 -0.01760 -0.00856 -0.02616 -2.72179 D19 -0.54996 -0.00004 -0.01715 -0.00919 -0.02635 -0.57631 D20 -1.62298 -0.00004 -0.01929 -0.01110 -0.03036 -1.65334 D21 0.46840 -0.00006 -0.01657 -0.01004 -0.02661 0.44179 D22 2.61407 -0.00001 -0.01612 -0.01067 -0.02680 2.58727 D23 0.00049 -0.00002 -0.00158 -0.00169 -0.00326 -0.00277 D24 3.13855 0.00000 0.00006 -0.00119 -0.00112 3.13742 D25 -3.11000 -0.00003 -0.00688 -0.00100 -0.00788 -3.11788 D26 0.02805 -0.00002 -0.00524 -0.00050 -0.00574 0.02231 D27 -1.93919 -0.00007 0.00786 0.00497 0.01281 -1.92637 D28 0.19040 -0.00010 0.00913 0.00513 0.01424 0.20464 D29 2.21385 -0.00003 0.00933 0.00483 0.01416 2.22802 D30 1.16981 -0.00005 0.01346 0.00424 0.01769 1.18750 D31 -2.98379 -0.00008 0.01473 0.00440 0.01911 -2.96467 D32 -0.96033 -0.00001 0.01493 0.00411 0.01903 -0.94130 D33 0.00532 0.00000 -0.00011 0.00019 0.00008 0.00540 D34 -3.13957 -0.00001 0.00029 0.00012 0.00041 -3.13916 D35 -3.13274 -0.00001 -0.00175 -0.00031 -0.00206 -3.13480 D36 0.00555 -0.00002 -0.00135 -0.00038 -0.00173 0.00383 D37 -0.85079 0.00006 0.01135 0.00857 0.01995 -0.83084 D38 1.12770 0.00016 0.00956 0.00983 0.01939 1.14708 D39 1.26267 0.00001 0.01244 0.01002 0.02248 1.28515 D40 -3.04204 0.00012 0.01065 0.01128 0.02192 -3.02012 D41 -3.01948 0.00000 0.01115 0.00941 0.02058 -2.99889 D42 -1.04100 0.00010 0.00935 0.01067 0.02002 -1.02097 D43 -0.80219 -0.00004 -0.01293 -0.00568 -0.01865 -0.82084 D44 1.35321 -0.00001 -0.01270 -0.00529 -0.01802 1.33520 D45 -2.91843 -0.00011 -0.01382 -0.00551 -0.01936 -2.93780 D46 1.06606 0.00002 0.00232 -0.00060 0.00168 1.06774 D47 -0.88592 0.00017 0.00285 -0.00019 0.00266 -0.88326 Item Value Threshold Converged? Maximum Force 0.000588 0.000450 NO RMS Force 0.000093 0.000300 YES Maximum Displacement 0.063101 0.001800 NO RMS Displacement 0.014797 0.001200 NO Predicted change in Energy=-1.003301D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.880399 -1.026111 0.173956 2 6 0 1.618918 -1.394193 0.637822 3 6 0 0.531316 -0.503462 0.552306 4 6 0 0.727990 0.767941 -0.012696 5 6 0 2.004317 1.128608 -0.479755 6 6 0 3.075602 0.242091 -0.385850 7 1 0 -0.817223 -0.758327 2.189139 8 1 0 3.712731 -1.724480 0.244492 9 1 0 1.472378 -2.383023 1.069331 10 6 0 -0.783804 -0.947223 1.096088 11 6 0 -0.368465 1.783916 -0.188544 12 1 0 2.159002 2.112532 -0.922002 13 1 0 4.059455 0.533168 -0.748677 14 1 0 -0.607682 1.913139 -1.266773 15 16 0 -2.203194 -0.083276 0.347871 16 8 0 -1.584747 1.481701 0.492761 17 8 0 -2.265119 -0.461530 -1.064581 18 1 0 -0.092650 2.767574 0.248214 19 1 0 -0.921989 -2.038709 0.967538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393554 0.000000 3 C 2.436083 1.408400 0.000000 4 C 2.808260 2.427292 1.405123 0.000000 5 C 2.416127 2.786042 2.428689 1.406142 0.000000 6 C 1.399937 2.418110 2.812361 2.434551 1.393693 7 H 4.219607 2.957312 2.136057 3.092775 4.317940 8 H 1.088793 2.155888 3.421554 3.897048 3.403428 9 H 2.150681 1.088788 2.164639 3.413718 3.874813 10 C 3.779277 2.486536 1.490693 2.541006 3.816540 11 C 4.310775 3.838352 2.567209 1.505106 2.478775 12 H 3.401855 3.875804 3.415606 2.163922 1.089778 13 H 2.161661 3.404897 3.900631 3.419860 2.156493 14 H 4.783472 4.418559 3.232077 2.160604 2.838560 15 S 5.173210 4.051062 2.774147 3.073503 4.456094 16 O 5.131110 4.307583 2.902093 2.472589 3.735216 17 O 5.322508 4.342094 3.230500 3.402465 4.593326 18 H 4.820434 4.516808 3.343872 2.177167 2.759243 19 H 4.014135 2.642030 2.154414 3.400084 4.548606 6 7 8 9 10 6 C 0.000000 7 H 4.773415 0.000000 8 H 2.161173 5.023503 0.000000 9 H 3.402807 3.022563 2.476533 0.000000 10 C 4.301816 1.109756 4.642000 2.674434 0.000000 11 C 3.778591 3.509667 5.399308 4.725922 3.046623 12 H 2.150852 5.174838 4.300866 4.964562 4.700521 13 H 1.088273 5.837869 2.490699 4.301429 5.389979 14 H 4.139445 4.373096 5.846551 5.314230 3.714270 15 S 5.339465 2.401432 6.140228 4.395358 1.822334 16 O 4.901779 2.912820 6.197137 4.961304 2.627772 17 O 5.429462 3.573680 6.248472 4.713237 2.664335 18 H 4.100966 4.089520 5.887231 5.445383 3.872506 19 H 4.797337 1.772756 4.701293 2.421138 1.107683 11 12 13 14 15 11 C 0.000000 12 H 2.652176 0.000000 13 H 4.635148 2.477126 0.000000 14 H 1.111981 2.795204 4.894375 0.000000 15 S 2.672148 5.046078 6.387737 3.022979 0.000000 16 O 1.426482 4.051562 5.856441 2.058338 1.688971 17 O 3.067045 5.120447 6.410106 2.902935 1.463534 18 H 1.111042 2.620767 4.819371 1.813975 3.548474 19 H 4.031796 5.504150 5.862997 4.550608 2.418510 16 17 18 19 16 O 0.000000 17 O 2.581544 0.000000 18 H 1.984849 4.107331 0.000000 19 H 3.613579 2.901896 4.930069 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 -2.951086 -0.860948 0.134201 2 6 0 -1.713155 -1.443309 -0.131082 3 6 0 -0.555930 -0.650577 -0.257555 4 6 0 -0.658699 0.742868 -0.108824 5 6 0 -1.912142 1.320233 0.160926 6 6 0 -3.052516 0.527779 0.279013 7 1 0 0.811959 -1.485521 -1.669818 8 1 0 -3.837990 -1.485031 0.231119 9 1 0 -1.639850 -2.524198 -0.239551 10 6 0 0.731201 -1.332921 -0.573574 11 6 0 0.515524 1.681256 -0.186102 12 1 0 -1.994287 2.400295 0.280659 13 1 0 -4.017687 0.986096 0.485719 14 1 0 0.734040 2.111786 0.815594 15 16 0 2.197606 -0.390089 -0.042893 16 8 0 1.720316 1.099233 -0.680652 17 8 0 2.186400 -0.328140 1.419286 18 1 0 0.337850 2.504803 -0.910406 19 1 0 0.771355 -2.341841 -0.118132 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1379433 0.7401989 0.6188995 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 343.2660333483 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 3\Xylene-SO2 product 2\xylene-so2 endo product pm62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002086 -0.000990 -0.000192 Ang= 0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.779994108489E-01 A.U. after 15 cycles NFock= 14 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 -0.000065166 0.000004707 -0.000057546 2 6 0.000044237 0.000000584 0.000034332 3 6 -0.000322273 0.000104872 0.000019542 4 6 0.000036649 -0.000219309 0.000302252 5 6 0.000054418 -0.000015266 0.000043771 6 6 -0.000004876 -0.000059444 0.000000546 7 1 -0.000062093 -0.000006798 -0.000016701 8 1 -0.000005318 0.000008224 0.000017697 9 1 0.000013567 0.000001367 0.000017449 10 6 0.000422022 -0.000234758 -0.000023648 11 6 0.000212157 0.000271617 -0.000405980 12 1 -0.000004670 0.000007509 -0.000033579 13 1 -0.000007611 -0.000006809 -0.000021198 14 1 -0.000051692 0.000064961 -0.000070014 15 16 0.000059098 0.000607561 0.000057904 16 8 -0.000372452 -0.000404825 0.000234091 17 8 -0.000002420 -0.000225097 -0.000055629 18 1 0.000014647 0.000069073 0.000047033 19 1 0.000041777 0.000031831 -0.000090321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000607561 RMS 0.000168413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000378245 RMS 0.000083127 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= -1.22D-05 DEPred=-1.00D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.02D-01 DXNew= 1.2399D+00 3.0524D-01 Trust test= 1.22D+00 RLast= 1.02D-01 DXMaxT set to 7.37D-01 ITU= 1 1 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00042 0.00331 0.01344 0.01613 0.01779 Eigenvalues --- 0.01989 0.02088 0.02118 0.02121 0.02138 Eigenvalues --- 0.02582 0.04403 0.05782 0.06201 0.06765 Eigenvalues --- 0.07133 0.10237 0.11002 0.12009 0.12280 Eigenvalues --- 0.14447 0.15998 0.16001 0.16004 0.16028 Eigenvalues --- 0.19533 0.21758 0.22001 0.22586 0.22855 Eigenvalues --- 0.24282 0.24646 0.32089 0.32346 0.32728 Eigenvalues --- 0.32967 0.33206 0.34337 0.34874 0.34934 Eigenvalues --- 0.34999 0.35043 0.37842 0.41540 0.41646 Eigenvalues --- 0.44550 0.45841 0.46334 0.46497 0.63575 Eigenvalues --- 0.91250 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.33092100D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.55368 -0.75375 0.20514 0.01633 -0.02141 Iteration 1 RMS(Cart)= 0.01075843 RMS(Int)= 0.00007308 Iteration 2 RMS(Cart)= 0.00008397 RMS(Int)= 0.00002862 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002862 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63343 -0.00008 -0.00007 0.00028 0.00022 2.63365 R2 2.64550 -0.00006 -0.00019 0.00025 0.00007 2.64556 R3 2.05752 -0.00001 -0.00003 0.00008 0.00004 2.05756 R4 2.66149 0.00001 -0.00019 0.00060 0.00041 2.66190 R5 2.05751 0.00000 -0.00005 0.00012 0.00007 2.05758 R6 2.65530 -0.00005 0.00007 0.00008 0.00013 2.65542 R7 2.81700 -0.00035 0.00051 -0.00026 0.00025 2.81725 R8 2.65722 0.00005 -0.00028 0.00042 0.00013 2.65735 R9 2.84424 0.00023 -0.00045 0.00049 0.00003 2.84427 R10 2.63370 0.00000 -0.00012 0.00037 0.00025 2.63395 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 2.09714 -0.00002 -0.00018 0.00003 -0.00015 2.09699 R14 3.44371 0.00012 -0.00031 0.00036 0.00005 3.44376 R15 2.09322 -0.00003 0.00033 0.00013 0.00046 2.09368 R16 2.10134 0.00009 -0.00004 0.00014 0.00010 2.10144 R17 2.69566 0.00038 -0.00033 0.00045 0.00013 2.69579 R18 2.09957 0.00008 -0.00007 0.00006 -0.00001 2.09955 R19 3.19169 -0.00023 -0.00047 -0.00041 -0.00086 3.19083 R20 2.76568 0.00011 0.00039 0.00017 0.00056 2.76624 A1 2.09278 0.00000 -0.00001 -0.00007 -0.00007 2.09272 A2 2.09557 -0.00001 -0.00003 0.00001 -0.00002 2.09555 A3 2.09482 0.00000 0.00004 0.00005 0.00009 2.09492 A4 2.10805 0.00001 0.00013 0.00016 0.00027 2.10832 A5 2.08706 -0.00002 -0.00012 -0.00018 -0.00029 2.08677 A6 2.08807 0.00000 0.00000 0.00001 0.00002 2.08809 A7 2.08126 0.00002 -0.00020 -0.00013 -0.00031 2.08095 A8 2.06105 -0.00014 -0.00107 -0.00082 -0.00181 2.05924 A9 2.14067 0.00012 0.00127 0.00095 0.00213 2.14280 A10 2.08598 -0.00005 0.00007 -0.00002 0.00007 2.08604 A11 2.16011 0.00008 -0.00056 0.00014 -0.00051 2.15960 A12 2.03677 -0.00003 0.00052 -0.00014 0.00045 2.03722 A13 2.10850 0.00002 0.00006 0.00015 0.00019 2.10870 A14 2.08887 -0.00001 0.00000 -0.00010 -0.00009 2.08879 A15 2.08581 -0.00001 -0.00006 -0.00005 -0.00011 2.08570 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 1.91260 0.00004 -0.00036 0.00044 0.00011 1.91271 A20 1.97822 -0.00006 0.00244 0.00089 0.00322 1.98144 A21 1.94020 0.00000 -0.00114 -0.00078 -0.00189 1.93831 A22 1.87575 -0.00004 0.00022 -0.00038 -0.00014 1.87561 A23 1.85279 0.00002 -0.00044 0.00029 -0.00017 1.85262 A24 1.89900 0.00004 -0.00086 -0.00048 -0.00129 1.89771 A25 1.92671 0.00011 0.00015 0.00073 0.00090 1.92761 A26 2.00681 -0.00022 -0.00077 -0.00136 -0.00223 2.00459 A27 1.95072 0.00005 0.00046 0.00024 0.00073 1.95145 A28 1.88001 0.00003 0.00067 0.00068 0.00138 1.88139 A29 1.90890 -0.00003 -0.00062 0.00005 -0.00058 1.90832 A30 1.78389 0.00007 0.00008 -0.00036 -0.00025 1.78364 A31 1.68994 0.00010 0.00137 0.00126 0.00253 1.69246 A32 1.88250 -0.00017 -0.00063 -0.00097 -0.00161 1.88089 A33 1.91534 0.00012 -0.00080 0.00055 -0.00023 1.91510 A34 2.05731 0.00000 -0.00087 -0.00046 -0.00140 2.05591 D1 -0.00098 0.00002 -0.00032 0.00079 0.00047 -0.00051 D2 3.13819 0.00001 0.00013 0.00008 0.00021 3.13841 D3 -3.14004 0.00001 -0.00025 0.00068 0.00043 -3.13961 D4 -0.00087 0.00000 0.00020 -0.00003 0.00017 -0.00070 D5 -0.00351 0.00001 0.00070 0.00045 0.00115 -0.00236 D6 3.14105 0.00001 0.00051 0.00040 0.00091 -3.14122 D7 3.13556 0.00002 0.00063 0.00056 0.00119 3.13675 D8 -0.00307 0.00002 0.00045 0.00051 0.00095 -0.00211 D9 0.00358 -0.00003 -0.00089 -0.00128 -0.00216 0.00142 D10 -3.11680 -0.00003 -0.00122 -0.00144 -0.00265 -3.11945 D11 -3.13559 -0.00001 -0.00134 -0.00057 -0.00191 -3.13750 D12 0.02722 -0.00002 -0.00167 -0.00073 -0.00240 0.02482 D13 -0.00170 0.00001 0.00170 0.00053 0.00223 0.00052 D14 3.11143 -0.00004 0.00309 -0.00037 0.00271 3.11414 D15 3.11766 0.00001 0.00202 0.00067 0.00269 3.12035 D16 -0.05239 -0.00004 0.00340 -0.00023 0.00317 -0.04922 D17 1.46627 0.00002 -0.01371 -0.00647 -0.02018 1.44609 D18 -2.72179 -0.00004 -0.01207 -0.00606 -0.01815 -2.73994 D19 -0.57631 -0.00003 -0.01226 -0.00663 -0.01891 -0.59522 D20 -1.65334 0.00002 -0.01403 -0.00662 -0.02065 -1.67399 D21 0.44179 -0.00004 -0.01239 -0.00621 -0.01863 0.42316 D22 2.58727 -0.00003 -0.01258 -0.00678 -0.01938 2.56788 D23 -0.00277 0.00001 -0.00134 0.00071 -0.00064 -0.00341 D24 3.13742 -0.00003 -0.00036 -0.00072 -0.00108 3.13634 D25 -3.11788 0.00006 -0.00262 0.00154 -0.00107 -3.11896 D26 0.02231 0.00002 -0.00163 0.00011 -0.00152 0.02080 D27 -1.92637 0.00004 0.00763 0.00594 0.01358 -1.91279 D28 0.20464 0.00000 0.00808 0.00641 0.01448 0.21913 D29 2.22802 -0.00002 0.00799 0.00520 0.01318 2.24120 D30 1.18750 -0.00001 0.00897 0.00507 0.01405 1.20155 D31 -2.96467 -0.00005 0.00942 0.00554 0.01495 -2.94972 D32 -0.94130 -0.00007 0.00934 0.00433 0.01365 -0.92765 D33 0.00540 -0.00002 0.00013 -0.00120 -0.00107 0.00433 D34 -3.13916 -0.00003 0.00032 -0.00115 -0.00083 -3.13999 D35 -3.13480 0.00002 -0.00085 0.00022 -0.00062 -3.13542 D36 0.00383 0.00002 -0.00066 0.00028 -0.00038 0.00344 D37 -0.83084 0.00000 0.01000 0.00580 0.01582 -0.81502 D38 1.14708 0.00012 0.00951 0.00664 0.01614 1.16323 D39 1.28515 -0.00002 0.01124 0.00665 0.01789 1.30303 D40 -3.02012 0.00010 0.01075 0.00749 0.01821 -3.00191 D41 -2.99889 0.00001 0.01040 0.00655 0.01697 -2.98192 D42 -1.02097 0.00013 0.00991 0.00739 0.01730 -1.00368 D43 -0.82084 0.00002 -0.00895 -0.00564 -0.01457 -0.83541 D44 1.33520 0.00003 -0.00876 -0.00512 -0.01388 1.32132 D45 -2.93780 0.00003 -0.00916 -0.00496 -0.01410 -2.95190 D46 1.06774 0.00002 0.00017 0.00015 0.00026 1.06800 D47 -0.88326 0.00013 0.00048 0.00052 0.00099 -0.88227 Item Value Threshold Converged? Maximum Force 0.000378 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.046399 0.001800 NO RMS Displacement 0.010757 0.001200 NO Predicted change in Energy=-3.137035D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.882965 -1.023854 0.179542 2 6 0 1.620668 -1.392259 0.641275 3 6 0 0.531740 -0.503334 0.550495 4 6 0 0.728877 0.767687 -0.015371 5 6 0 2.005954 1.128657 -0.480342 6 6 0 3.077994 0.243219 -0.382963 7 1 0 -0.813875 -0.781410 2.186129 8 1 0 3.715935 -1.721098 0.253918 9 1 0 1.474555 -2.380201 1.075051 10 6 0 -0.783884 -0.951311 1.089945 11 6 0 -0.368143 1.782685 -0.193467 12 1 0 2.160616 2.111938 -0.924149 13 1 0 4.062157 0.534401 -0.744948 14 1 0 -0.616423 1.901270 -1.270923 15 16 0 -2.205573 -0.074316 0.361473 16 8 0 -1.577639 1.486725 0.502645 17 8 0 -2.285296 -0.448938 -1.051363 18 1 0 -0.089019 2.770898 0.230706 19 1 0 -0.924374 -2.040424 0.942985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393669 0.000000 3 C 2.436556 1.408615 0.000000 4 C 2.808506 2.427312 1.405190 0.000000 5 C 2.416174 2.785945 2.428853 1.406210 0.000000 6 C 1.399972 2.418192 2.812845 2.434860 1.393826 7 H 4.213288 2.947323 2.136189 3.102641 4.325489 8 H 1.088816 2.155997 3.421988 3.897317 3.403567 9 H 2.150635 1.088825 2.164877 3.413833 3.874754 10 C 3.778872 2.485480 1.490824 2.542660 3.817756 11 C 4.311090 3.838285 2.566934 1.505122 2.479191 12 H 3.401927 3.875757 3.415766 2.163970 1.089829 13 H 2.161790 3.405070 3.901142 3.420156 2.156647 14 H 4.786012 4.416833 3.227687 2.161309 2.845842 15 S 5.179569 4.056524 2.777169 3.076032 4.460130 16 O 5.128781 4.305455 2.900363 2.470905 3.733178 17 O 5.343835 4.360210 3.241080 3.411552 4.607569 18 H 4.820316 4.519235 3.347865 2.177697 2.755261 19 H 4.013986 2.643555 2.153361 3.396641 4.544860 6 7 8 9 10 6 C 0.000000 7 H 4.774593 0.000000 8 H 2.161279 5.013544 0.000000 9 H 3.402816 3.004587 2.476380 0.000000 10 C 4.302378 1.109678 4.641107 2.672544 0.000000 11 C 3.779117 3.526434 5.399661 4.725917 3.048725 12 H 2.150947 5.185835 4.301049 4.964554 4.702143 13 H 1.088300 5.839371 2.490959 4.301510 5.390573 14 H 4.145639 4.380294 5.849446 5.311006 3.706611 15 S 5.345194 2.401286 6.147171 4.401096 1.822359 16 O 4.899544 2.926072 6.194669 4.959502 2.630398 17 O 5.448919 3.571690 6.271915 4.731585 2.663046 18 H 4.098259 4.119222 5.886955 5.448992 3.882779 19 H 4.795009 1.772776 4.702047 2.426468 1.107927 11 12 13 14 15 11 C 0.000000 12 H 2.652720 0.000000 13 H 4.635720 2.477215 0.000000 14 H 1.112033 2.806524 4.902458 0.000000 15 S 2.670685 5.049370 6.393680 3.015470 0.000000 16 O 1.426550 4.049837 5.854119 2.059448 1.688514 17 O 3.064571 5.132290 6.430475 2.890816 1.463831 18 H 1.111035 2.613193 4.815193 1.813642 3.548541 19 H 4.027043 5.499587 5.860404 4.531355 2.417687 16 17 18 19 16 O 0.000000 17 O 2.581183 0.000000 18 H 1.984702 4.103008 0.000000 19 H 3.614062 2.891775 4.934976 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 -2.955075 -0.860152 0.131362 2 6 0 -1.716398 -1.443433 -0.128973 3 6 0 -0.557655 -0.651751 -0.250407 4 6 0 -0.660464 0.742026 -0.104195 5 6 0 -1.914600 1.320317 0.160655 6 6 0 -3.056029 0.528698 0.275675 7 1 0 0.806468 -1.512151 -1.651187 8 1 0 -3.842802 -1.483645 0.224742 9 1 0 -1.643754 -2.524424 -0.237236 10 6 0 0.729520 -1.338163 -0.557938 11 6 0 0.514691 1.679398 -0.179923 12 1 0 -1.996458 2.400560 0.279405 13 1 0 -4.021493 0.987816 0.479356 14 1 0 0.740410 2.101205 0.823944 15 16 0 2.199771 -0.388524 -0.050454 16 8 0 1.713988 1.097587 -0.688082 17 8 0 2.204981 -0.320834 1.411802 18 1 0 0.334939 2.509698 -0.895947 19 1 0 0.770654 -2.338336 -0.083108 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1434414 0.7385033 0.6173020 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 343.1935605327 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 3\Xylene-SO2 product 2\xylene-so2 endo product pm62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001073 -0.000713 -0.000160 Ang= 0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.780044634874E-01 A.U. after 14 cycles NFock= 13 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 -0.000186553 0.000042842 -0.000025263 2 6 0.000111547 0.000090372 -0.000056813 3 6 -0.000202152 0.000105461 -0.000008216 4 6 0.000061929 -0.000286412 0.000315114 5 6 0.000073581 -0.000104294 0.000034203 6 6 -0.000132702 -0.000022451 0.000025684 7 1 -0.000047860 0.000025495 -0.000002507 8 1 -0.000021721 0.000021839 0.000011861 9 1 0.000002804 0.000021167 -0.000002270 10 6 0.000417161 -0.000185128 -0.000030174 11 6 0.000210142 0.000259987 -0.000392988 12 1 -0.000007564 -0.000011402 -0.000001845 13 1 -0.000030012 -0.000010265 -0.000001001 14 1 -0.000033449 0.000011107 -0.000028401 15 16 0.000027437 0.000396058 -0.000032448 16 8 -0.000321448 -0.000300320 0.000173916 17 8 0.000012329 -0.000132835 0.000046416 18 1 0.000044281 0.000047903 0.000052095 19 1 0.000022250 0.000030874 -0.000077365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000417161 RMS 0.000147166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000338553 RMS 0.000078854 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= -5.05D-06 DEPred=-3.14D-06 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 7.67D-02 DXNew= 1.2399D+00 2.3009D-01 Trust test= 1.61D+00 RLast= 7.67D-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 0.00267 0.01433 0.01612 0.01748 Eigenvalues --- 0.01973 0.02078 0.02118 0.02121 0.02137 Eigenvalues --- 0.02521 0.04371 0.05476 0.05978 0.06767 Eigenvalues --- 0.07155 0.10273 0.10957 0.11870 0.12143 Eigenvalues --- 0.14054 0.15992 0.16001 0.16004 0.16023 Eigenvalues --- 0.19537 0.21628 0.22001 0.22560 0.22892 Eigenvalues --- 0.24376 0.24702 0.31764 0.32305 0.32834 Eigenvalues --- 0.32866 0.33219 0.34352 0.34871 0.34932 Eigenvalues --- 0.35000 0.35034 0.37772 0.40079 0.41554 Eigenvalues --- 0.43708 0.45067 0.45856 0.46543 0.67089 Eigenvalues --- 0.91625 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.12173058D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.08898 -0.74256 -0.97619 0.53456 0.09521 Iteration 1 RMS(Cart)= 0.00928600 RMS(Int)= 0.00005338 Iteration 2 RMS(Cart)= 0.00006491 RMS(Int)= 0.00000611 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000611 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63365 -0.00024 -0.00027 -0.00015 -0.00042 2.63323 R2 2.64556 -0.00015 -0.00030 0.00006 -0.00024 2.64532 R3 2.05756 -0.00003 -0.00005 0.00001 -0.00004 2.05752 R4 2.66190 -0.00011 -0.00002 0.00029 0.00027 2.66217 R5 2.05758 -0.00002 -0.00002 0.00003 0.00001 2.05759 R6 2.65542 -0.00018 -0.00036 -0.00008 -0.00044 2.65499 R7 2.81725 -0.00034 -0.00062 0.00004 -0.00058 2.81667 R8 2.65735 -0.00008 -0.00009 0.00006 -0.00003 2.65732 R9 2.84427 0.00014 0.00016 -0.00005 0.00011 2.84438 R10 2.63395 -0.00018 -0.00014 -0.00019 -0.00034 2.63361 R11 2.05948 -0.00001 0.00010 -0.00006 0.00004 2.05952 R12 2.05659 -0.00003 -0.00001 -0.00005 -0.00006 2.05653 R13 2.09699 0.00000 0.00001 -0.00013 -0.00011 2.09687 R14 3.44376 0.00010 0.00004 0.00071 0.00075 3.44451 R15 2.09368 -0.00002 0.00039 0.00002 0.00041 2.09409 R16 2.10144 0.00004 0.00010 -0.00018 -0.00008 2.10136 R17 2.69579 0.00032 0.00067 0.00028 0.00095 2.69674 R18 2.09955 0.00007 0.00023 -0.00007 0.00015 2.09971 R19 3.19083 -0.00016 -0.00071 -0.00091 -0.00162 3.18921 R20 2.76624 -0.00001 0.00053 -0.00015 0.00038 2.76662 A1 2.09272 0.00001 -0.00005 0.00001 -0.00004 2.09268 A2 2.09555 -0.00001 -0.00012 0.00007 -0.00005 2.09550 A3 2.09492 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 -0.00035 0.00008 -0.00027 2.08651 A6 2.08809 -0.00001 0.00002 -0.00009 -0.00006 2.08803 A7 2.08095 0.00000 -0.00030 -0.00012 -0.00042 2.08053 A8 2.05924 -0.00010 -0.00217 0.00018 -0.00199 2.05725 A9 2.14280 0.00010 0.00249 -0.00006 0.00243 2.14523 A10 2.08604 -0.00003 0.00000 0.00007 0.00008 2.08612 A11 2.15960 0.00011 -0.00007 0.00037 0.00030 2.15991 A12 2.03722 -0.00009 0.00001 -0.00043 -0.00041 2.03681 A13 2.10870 0.00000 0.00023 -0.00001 0.00022 2.10892 A14 2.08879 -0.00001 -0.00005 -0.00009 -0.00014 2.08865 A15 2.08570 0.00000 -0.00019 0.00011 -0.00008 2.08562 A16 2.08964 0.00000 -0.00021 0.00004 -0.00017 2.08947 A17 2.09645 0.00000 0.00026 -0.00009 0.00017 2.09662 A18 2.09709 0.00000 -0.00005 0.00005 0.00000 2.09709 A19 1.91271 0.00003 0.00075 0.00013 0.00089 1.91360 A20 1.98144 -0.00005 0.00277 -0.00034 0.00242 1.98387 A21 1.93831 0.00000 -0.00204 0.00019 -0.00184 1.93646 A22 1.87561 -0.00003 -0.00057 0.00003 -0.00054 1.87507 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 1.92761 0.00006 0.00135 -0.00006 0.00128 1.92889 A26 2.00459 -0.00020 -0.00281 0.00035 -0.00248 2.00211 A27 1.95145 0.00002 0.00061 -0.00038 0.00024 1.95169 A28 1.88139 0.00004 0.00104 -0.00023 0.00083 1.88221 A29 1.90832 0.00000 -0.00020 0.00034 0.00015 1.90847 A30 1.78364 0.00008 -0.00003 0.00000 -0.00004 1.78360 A31 1.69246 0.00007 0.00302 0.00043 0.00342 1.69589 A32 1.88089 -0.00014 -0.00196 -0.00065 -0.00261 1.87828 A33 1.91510 0.00008 0.00038 0.00072 0.00112 1.91622 A34 2.05591 -0.00002 -0.00095 0.00111 0.00018 2.05608 D1 -0.00051 0.00001 0.00061 0.00000 0.00060 0.00009 D2 3.13841 0.00000 0.00021 0.00011 0.00032 3.13873 D3 -3.13961 0.00000 0.00016 0.00011 0.00026 -3.13935 D4 -0.00070 -0.00001 -0.00024 0.00022 -0.00002 -0.00072 D5 -0.00236 0.00000 0.00098 -0.00011 0.00087 -0.00149 D6 -3.14122 0.00000 0.00076 0.00011 0.00088 -3.14034 D7 3.13675 0.00001 0.00143 -0.00022 0.00121 3.13796 D8 -0.00211 0.00001 0.00121 0.00000 0.00122 -0.00090 D9 0.00142 -0.00001 -0.00220 0.00020 -0.00199 -0.00057 D10 -3.11945 -0.00002 -0.00357 0.00017 -0.00339 -3.12284 D11 -3.13750 0.00000 -0.00180 0.00009 -0.00171 -3.13921 D12 0.02482 -0.00001 -0.00317 0.00006 -0.00311 0.02171 D13 0.00052 0.00000 0.00220 -0.00029 0.00191 0.00243 D14 3.11414 -0.00005 0.00047 0.00030 0.00077 3.11491 D15 3.12035 0.00001 0.00357 -0.00025 0.00332 3.12367 D16 -0.04922 -0.00004 0.00184 0.00034 0.00218 -0.04704 D17 1.44609 0.00003 -0.01808 0.00114 -0.01695 1.42913 D18 -2.73994 -0.00002 -0.01643 0.00104 -0.01539 -2.75533 D19 -0.59522 -0.00003 -0.01765 0.00064 -0.01701 -0.61223 D20 -1.67399 0.00003 -0.01946 0.00110 -0.01837 -1.69236 D21 0.42316 -0.00002 -0.01780 0.00101 -0.01681 0.40636 D22 2.56788 -0.00003 -0.01903 0.00061 -0.01843 2.54946 D23 -0.00341 0.00001 -0.00065 0.00018 -0.00046 -0.00387 D24 3.13634 -0.00002 -0.00128 0.00039 -0.00089 3.13545 D25 -3.11896 0.00005 0.00095 -0.00038 0.00058 -3.11837 D26 0.02080 0.00003 0.00032 -0.00017 0.00016 0.02096 D27 -1.91279 0.00005 0.01421 -0.00284 0.01138 -1.90141 D28 0.21913 0.00001 0.01459 -0.00294 0.01166 0.23079 D29 2.24120 -0.00001 0.01310 -0.00298 0.01013 2.25132 D30 1.20155 0.00000 0.01253 -0.00226 0.01028 1.21183 D31 -2.94972 -0.00004 0.01291 -0.00235 0.01056 -2.93916 D32 -0.92765 -0.00005 0.01141 -0.00239 0.00902 -0.91863 D33 0.00433 -0.00001 -0.00096 0.00002 -0.00094 0.00340 D34 -3.13999 -0.00001 -0.00074 -0.00020 -0.00095 -3.14093 D35 -3.13542 0.00002 -0.00033 -0.00019 -0.00051 -3.13593 D36 0.00344 0.00001 -0.00011 -0.00041 -0.00052 0.00292 D37 -0.81502 0.00000 0.01619 -0.00030 0.01589 -0.79913 D38 1.16323 0.00008 0.01729 0.00048 0.01776 1.18099 D39 1.30303 -0.00002 0.01852 -0.00034 0.01817 1.32121 D40 -3.00191 0.00006 0.01962 0.00044 0.02005 -2.98186 D41 -2.98192 0.00001 0.01786 -0.00014 0.01772 -2.96420 D42 -1.00368 0.00009 0.01896 0.00063 0.01959 -0.98408 D43 -0.83541 0.00004 -0.01325 0.00350 -0.00973 -0.84514 D44 1.32132 0.00001 -0.01264 0.00348 -0.00915 1.31217 D45 -2.95190 0.00006 -0.01247 0.00378 -0.00868 -2.96058 D46 1.06800 -0.00001 -0.00093 -0.00186 -0.00279 1.06521 D47 -0.88227 0.00009 -0.00018 -0.00154 -0.00173 -0.88400 Item Value Threshold Converged? Maximum Force 0.000339 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.043014 0.001800 NO RMS Displacement 0.009287 0.001200 NO Predicted change in Energy=-2.068094D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.884573 -1.021884 0.184017 2 6 0 1.621989 -1.390127 0.644425 3 6 0 0.532104 -0.502550 0.549767 4 6 0 0.729799 0.767892 -0.016625 5 6 0 2.007377 1.128773 -0.480237 6 6 0 3.079619 0.244117 -0.380570 7 1 0 -0.811515 -0.802471 2.183624 8 1 0 3.717880 -1.718368 0.261342 9 1 0 1.476161 -2.377276 1.080111 10 6 0 -0.783444 -0.954908 1.084885 11 6 0 -0.367120 1.782449 -0.198304 12 1 0 2.162090 2.111523 -0.925255 13 1 0 4.063867 0.535104 -0.742384 14 1 0 -0.621914 1.892360 -1.275116 15 16 0 -2.207254 -0.066383 0.373736 16 8 0 -1.572094 1.491358 0.508652 17 8 0 -2.303687 -0.441853 -1.038039 18 1 0 -0.085448 2.774049 0.216388 19 1 0 -0.925747 -2.041471 0.920223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393448 0.000000 3 C 2.436717 1.408759 0.000000 4 C 2.808311 2.426940 1.404958 0.000000 5 C 2.415789 2.785363 2.428694 1.406192 0.000000 6 C 1.399843 2.417861 2.812982 2.434841 1.393647 7 H 4.208045 2.938778 2.136528 3.111718 4.332668 8 H 1.088793 2.155749 3.422071 3.897100 3.403230 9 H 2.150278 1.088830 2.164972 3.413498 3.874178 10 C 3.777619 2.483854 1.490519 2.543869 3.818379 11 C 4.310912 3.838227 2.566990 1.505178 2.478913 12 H 3.401575 3.875198 3.415541 2.163887 1.089851 13 H 2.161750 3.404779 3.901247 3.420077 2.156459 14 H 4.787206 4.415253 3.224523 2.162257 2.850977 15 S 5.184176 4.060625 2.779445 3.078096 4.463270 16 O 5.126758 4.303900 2.899139 2.469418 3.731217 17 O 5.361707 4.375025 3.250619 3.421813 4.622043 18 H 4.819874 4.520942 3.350912 2.177978 2.751752 19 H 4.012492 2.644101 2.151940 3.392792 4.540369 6 7 8 9 10 6 C 0.000000 7 H 4.776124 0.000000 8 H 2.161198 5.004944 0.000000 9 H 3.402406 2.988513 2.475853 0.000000 10 C 4.302148 1.109618 4.639291 2.670013 0.000000 11 C 3.778848 3.543005 5.399465 4.726028 3.051725 12 H 2.150755 5.196038 4.300763 4.964001 4.703173 13 H 1.088268 5.841231 2.491045 4.301124 5.390313 14 H 4.149490 4.388729 5.850801 5.308371 3.701706 15 S 5.349431 2.401167 6.152146 4.405308 1.822757 16 O 4.897423 2.940350 6.192522 4.958300 2.634051 17 O 5.466517 3.568716 6.291038 4.745489 2.661047 18 H 4.095676 4.145924 5.886352 5.451678 3.891864 19 H 4.791548 1.773231 4.701254 2.430532 1.108144 11 12 13 14 15 11 C 0.000000 12 H 2.652102 0.000000 13 H 4.635249 2.476953 0.000000 14 H 1.111991 2.814447 4.907392 0.000000 15 S 2.670488 5.051912 6.398005 3.011426 0.000000 16 O 1.427054 4.047816 5.851800 2.060454 1.687657 17 O 3.066426 5.145446 6.448845 2.886713 1.464031 18 H 1.111116 2.606476 4.811334 1.813769 3.548925 19 H 4.023125 5.494350 5.856556 4.515180 2.416998 16 17 18 19 16 O 0.000000 17 O 2.581625 0.000000 18 H 1.985152 4.103194 0.000000 19 H 3.614973 2.879633 4.938696 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 -2.957706 -0.860171 0.129085 2 6 0 -1.718588 -1.443455 -0.127940 3 6 0 -0.558932 -0.652253 -0.245407 4 6 0 -0.662354 0.741419 -0.100870 5 6 0 -1.917141 1.319798 0.160596 6 6 0 -3.058823 0.528538 0.273391 7 1 0 0.802460 -1.535075 -1.635368 8 1 0 -3.845764 -1.483576 0.219577 9 1 0 -1.646112 -2.524435 -0.236484 10 6 0 0.727869 -1.342116 -0.545205 11 6 0 0.512720 1.679232 -0.173463 12 1 0 -1.999130 2.400107 0.278856 13 1 0 -4.024524 0.987849 0.475333 14 1 0 0.743300 2.093704 0.832305 15 16 0 2.201388 -0.386321 -0.057720 16 8 0 1.708679 1.098130 -0.691620 17 8 0 2.221842 -0.318661 1.404604 18 1 0 0.331191 2.514705 -0.883119 19 1 0 0.769946 -2.333840 -0.052565 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1477036 0.7371772 0.6159010 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 343.1308561209 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 3\Xylene-SO2 product 2\xylene-so2 endo product pm62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000437 -0.000634 -0.000226 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.780079655207E-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 -0.000068767 -0.000059716 0.000045731 2 6 0.000089743 0.000003223 -0.000022376 3 6 -0.000056907 0.000051275 -0.000029353 4 6 -0.000064463 -0.000144800 0.000110504 5 6 0.000092003 0.000019061 -0.000026377 6 6 -0.000026877 0.000073495 -0.000034832 7 1 0.000005422 0.000016078 -0.000012665 8 1 0.000005004 0.000003075 -0.000005687 9 1 -0.000017658 0.000001732 -0.000005514 10 6 0.000093367 -0.000030353 0.000036676 11 6 -0.000001868 0.000081908 -0.000092148 12 1 -0.000004951 0.000001942 0.000008211 13 1 0.000002842 -0.000006715 0.000007336 14 1 -0.000001865 -0.000030774 0.000021788 15 16 0.000015973 0.000121564 -0.000079017 16 8 -0.000060484 -0.000104760 0.000006860 17 8 0.000012457 0.000000105 0.000075526 18 1 0.000003756 -0.000010524 0.000017613 19 1 -0.000016726 0.000014183 -0.000022277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000144800 RMS 0.000051602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110346 RMS 0.000023218 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 11 12 13 14 15 16 DE= -3.50D-06 DEPred=-2.07D-06 R= 1.69D+00 TightC=F SS= 1.41D+00 RLast= 6.94D-02 DXNew= 1.2399D+00 2.0820D-01 Trust test= 1.69D+00 RLast= 6.94D-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 --- 0.00034 0.00292 0.01391 0.01611 0.01724 Eigenvalues --- 0.01972 0.02081 0.02117 0.02121 0.02131 Eigenvalues --- 0.02471 0.04289 0.05211 0.05972 0.06734 Eigenvalues --- 0.07115 0.10231 0.10956 0.11661 0.12060 Eigenvalues --- 0.13725 0.16001 0.16002 0.16012 0.16026 Eigenvalues --- 0.19547 0.21326 0.22001 0.22548 0.22755 Eigenvalues --- 0.23903 0.24698 0.31251 0.32296 0.32723 Eigenvalues --- 0.32815 0.33215 0.34352 0.34869 0.34929 Eigenvalues --- 0.34999 0.35033 0.37238 0.38478 0.41698 Eigenvalues --- 0.43120 0.45264 0.45867 0.46654 0.58784 Eigenvalues --- 0.91780 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-9.96865357D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.10958 -0.02242 -0.18173 0.12589 -0.03132 Iteration 1 RMS(Cart)= 0.00213311 RMS(Int)= 0.00000293 Iteration 2 RMS(Cart)= 0.00000339 RMS(Int)= 0.00000119 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63323 -0.00006 -0.00002 -0.00013 -0.00015 2.63308 R2 2.64532 0.00005 0.00001 0.00012 0.00013 2.64545 R3 2.05752 0.00000 0.00000 0.00000 0.00001 2.05753 R4 2.66217 0.00002 0.00009 0.00003 0.00013 2.66229 R5 2.05759 0.00000 0.00001 -0.00001 0.00000 2.05759 R6 2.65499 -0.00008 -0.00006 -0.00018 -0.00023 2.65475 R7 2.81667 -0.00006 -0.00013 -0.00001 -0.00014 2.81653 R8 2.65732 0.00007 0.00005 0.00012 0.00018 2.65750 R9 2.84438 0.00003 0.00010 0.00003 0.00012 2.84450 R10 2.63361 -0.00004 0.00000 -0.00012 -0.00011 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 -0.00004 -0.00003 2.09684 R14 3.44451 0.00003 0.00013 0.00009 0.00022 3.44473 R15 2.09409 -0.00001 0.00003 0.00001 0.00004 2.09413 R16 2.10136 -0.00002 0.00000 -0.00010 -0.00010 2.10126 R17 2.69674 0.00001 0.00017 -0.00005 0.00012 2.69686 R18 2.09971 0.00000 0.00003 -0.00004 -0.00001 2.09969 R19 3.18921 -0.00011 -0.00013 -0.00015 -0.00028 3.18893 R20 2.76662 -0.00007 0.00003 -0.00003 -0.00001 2.76661 A1 2.09268 0.00000 -0.00001 0.00003 0.00002 2.09269 A2 2.09550 0.00001 0.00000 0.00004 0.00004 2.09555 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 0.00001 -0.00003 0.00011 0.00008 2.08658 A6 2.08803 -0.00002 -0.00001 -0.00012 -0.00013 2.08790 A7 2.08053 0.00000 -0.00004 -0.00004 -0.00008 2.08045 A8 2.05725 0.00001 -0.00020 -0.00002 -0.00023 2.05702 A9 2.14523 -0.00001 0.00025 0.00006 0.00031 2.14554 A10 2.08612 0.00001 0.00000 0.00009 0.00010 2.08622 A11 2.15991 0.00003 0.00009 -0.00003 0.00006 2.15997 A12 2.03681 -0.00004 -0.00010 -0.00007 -0.00017 2.03664 A13 2.10892 -0.00002 0.00003 -0.00007 -0.00004 2.10887 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 -0.00002 -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 1.91360 0.00000 0.00016 -0.00018 -0.00002 1.91358 A20 1.98387 0.00000 0.00016 0.00027 0.00044 1.98431 A21 1.93646 0.00001 -0.00018 0.00001 -0.00018 1.93629 A22 1.87507 0.00000 -0.00012 0.00004 -0.00008 1.87499 A23 1.85312 0.00001 0.00012 0.00015 0.00027 1.85339 A24 1.89620 -0.00002 -0.00014 -0.00030 -0.00044 1.89575 A25 1.92889 -0.00001 0.00018 -0.00018 0.00001 1.92890 A26 2.00211 -0.00002 -0.00036 -0.00031 -0.00067 2.00144 A27 1.95169 0.00000 0.00002 0.00013 0.00015 1.95184 A28 1.88221 0.00000 0.00011 0.00016 0.00027 1.88249 A29 1.90847 0.00002 0.00008 0.00023 0.00031 1.90878 A30 1.78360 0.00000 -0.00004 0.00001 -0.00003 1.78357 A31 1.69589 0.00002 0.00038 0.00016 0.00054 1.69642 A32 1.87828 -0.00003 -0.00031 -0.00017 -0.00048 1.87780 A33 1.91622 0.00002 0.00019 -0.00020 0.00000 1.91622 A34 2.05608 -0.00001 -0.00001 -0.00048 -0.00049 2.05559 D1 0.00009 0.00000 0.00016 -0.00001 0.00016 0.00025 D2 3.13873 0.00000 0.00003 0.00005 0.00009 3.13881 D3 -3.13935 0.00000 0.00011 0.00000 0.00010 -3.13925 D4 -0.00072 0.00000 -0.00002 0.00006 0.00003 -0.00068 D5 -0.00149 0.00000 0.00006 -0.00016 -0.00010 -0.00158 D6 -3.14034 0.00000 0.00007 -0.00022 -0.00015 -3.14049 D7 3.13796 0.00000 0.00012 -0.00017 -0.00005 3.13791 D8 -0.00090 0.00000 0.00013 -0.00023 -0.00010 -0.00100 D9 -0.00057 0.00001 -0.00024 0.00024 0.00000 -0.00058 D10 -3.12284 0.00001 -0.00036 0.00054 0.00018 -3.12267 D11 -3.13921 0.00001 -0.00011 0.00017 0.00007 -3.13914 D12 0.02171 0.00001 -0.00023 0.00048 0.00025 0.02196 D13 0.00243 -0.00001 0.00009 -0.00029 -0.00020 0.00223 D14 3.11491 -0.00002 -0.00028 -0.00062 -0.00090 3.11401 D15 3.12367 -0.00001 0.00021 -0.00061 -0.00040 3.12327 D16 -0.04704 -0.00002 -0.00015 -0.00095 -0.00110 -0.04813 D17 1.42913 0.00000 -0.00140 -0.00161 -0.00301 1.42612 D18 -2.75533 0.00000 -0.00133 -0.00150 -0.00283 -2.75816 D19 -0.61223 -0.00002 -0.00153 -0.00169 -0.00322 -0.61545 D20 -1.69236 0.00001 -0.00153 -0.00129 -0.00282 -1.69518 D21 0.40636 0.00000 -0.00145 -0.00118 -0.00264 0.40372 D22 2.54946 -0.00002 -0.00166 -0.00137 -0.00303 2.54643 D23 -0.00387 0.00001 0.00014 0.00012 0.00026 -0.00361 D24 3.13545 0.00000 -0.00011 0.00038 0.00027 3.13573 D25 -3.11837 0.00001 0.00048 0.00043 0.00091 -3.11746 D26 0.02096 0.00001 0.00022 0.00070 0.00092 0.02188 D27 -1.90141 0.00002 0.00141 0.00299 0.00439 -1.89701 D28 0.23079 0.00001 0.00144 0.00283 0.00427 0.23506 D29 2.25132 0.00000 0.00116 0.00272 0.00389 2.25521 D30 1.21183 0.00001 0.00106 0.00266 0.00372 1.21555 D31 -2.93916 0.00000 0.00109 0.00251 0.00360 -2.93557 D32 -0.91863 -0.00001 0.00081 0.00240 0.00321 -0.91542 D33 0.00340 0.00000 -0.00022 0.00011 -0.00011 0.00328 D34 -3.14093 0.00000 -0.00022 0.00016 -0.00006 -3.14099 D35 -3.13593 0.00000 0.00003 -0.00016 -0.00012 -3.13606 D36 0.00292 0.00000 0.00003 -0.00010 -0.00007 0.00285 D37 -0.79913 -0.00001 0.00152 0.00126 0.00277 -0.79636 D38 1.18099 0.00001 0.00179 0.00106 0.00285 1.18384 D39 1.32121 -0.00002 0.00174 0.00124 0.00297 1.32418 D40 -2.98186 0.00000 0.00201 0.00104 0.00305 -2.97880 D41 -2.96420 -0.00001 0.00174 0.00128 0.00303 -2.96118 D42 -0.98408 0.00001 0.00202 0.00109 0.00310 -0.98098 D43 -0.84514 0.00001 -0.00105 -0.00238 -0.00343 -0.84858 D44 1.31217 -0.00001 -0.00097 -0.00271 -0.00368 1.30849 D45 -2.96058 0.00002 -0.00086 -0.00238 -0.00324 -2.96382 D46 1.06521 -0.00001 -0.00025 0.00041 0.00016 1.06537 D47 -0.88400 0.00001 -0.00013 0.00058 0.00045 -0.88354 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.008953 0.001800 NO RMS Displacement 0.002133 0.001200 NO Predicted change in Energy=-1.722269D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.884867 -1.021634 0.184600 2 6 0 1.622194 -1.390061 0.644372 3 6 0 0.532160 -0.502597 0.549382 4 6 0 0.729991 0.767826 -0.016699 5 6 0 2.007843 1.129111 -0.479524 6 6 0 3.080096 0.244594 -0.379584 7 1 0 -0.810464 -0.805966 2.183298 8 1 0 3.718225 -1.718043 0.262088 9 1 0 1.476187 -2.377295 1.079808 10 6 0 -0.783283 -0.955432 1.084146 11 6 0 -0.367135 1.781998 -0.199806 12 1 0 2.162601 2.112061 -0.924082 13 1 0 4.064520 0.535737 -0.740777 14 1 0 -0.623703 1.888493 -1.276488 15 16 0 -2.207544 -0.064530 0.376593 16 8 0 -1.570681 1.492455 0.510342 17 8 0 -2.307248 -0.439755 -1.035017 18 1 0 -0.084982 2.774800 0.211651 19 1 0 -0.926409 -2.041429 0.916339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393367 0.000000 3 C 2.436739 1.408825 0.000000 4 C 2.808234 2.426833 1.404834 0.000000 5 C 2.415769 2.785336 2.428736 1.406286 0.000000 6 C 1.399911 2.417862 2.813049 2.434841 1.393587 7 H 4.206754 2.937224 2.136435 3.112846 4.333359 8 H 1.088796 2.155704 3.422113 3.897026 3.403187 9 H 2.150255 1.088832 2.164955 3.413345 3.874153 10 C 3.777418 2.483671 1.490444 2.543910 3.818478 11 C 4.310874 3.838232 2.566980 1.505243 2.478916 12 H 3.401601 3.875170 3.415534 2.163951 1.089850 13 H 2.161784 3.404745 3.901309 3.420123 2.156448 14 H 4.786824 4.413918 3.222908 2.162279 2.852517 15 S 5.185129 4.061482 2.779881 3.078410 4.463990 16 O 5.126272 4.303640 2.898914 2.468999 3.730643 17 O 5.365082 4.377664 3.252154 3.423455 4.624925 18 H 4.820129 4.521920 3.352053 2.178134 2.750624 19 H 4.012636 2.644546 2.151763 3.392069 4.539889 6 7 8 9 10 6 C 0.000000 7 H 4.775823 0.000000 8 H 2.161225 5.003195 0.000000 9 H 3.402447 2.985889 2.475887 0.000000 10 C 4.302123 1.109600 4.639066 2.669628 0.000000 11 C 3.778800 3.545882 5.399426 4.725988 3.052087 12 H 2.150746 5.197096 4.300775 4.963976 4.703268 13 H 1.088263 5.840877 2.491020 4.301134 5.390281 14 H 4.150298 4.389203 5.850356 5.306470 3.699456 15 S 5.350373 2.401196 6.153208 4.406049 1.822871 16 O 4.896821 2.942694 6.192048 4.958091 2.634654 17 O 5.470045 3.568196 6.294667 4.747728 2.660685 18 H 4.095024 4.151577 5.886643 5.452983 3.894034 19 H 4.791387 1.773414 4.701622 2.431459 1.108167 11 12 13 14 15 11 C 0.000000 12 H 2.651996 0.000000 13 H 4.635233 2.477033 0.000000 14 H 1.111941 2.817387 4.908806 0.000000 15 S 2.670020 5.052473 6.399034 3.009240 0.000000 16 O 1.427119 4.047084 5.851163 2.060674 1.687509 17 O 3.065583 5.148167 6.452720 2.883292 1.464028 18 H 1.111109 2.603986 4.810290 1.813923 3.548840 19 H 4.022084 5.493688 5.856380 4.510478 2.416767 16 17 18 19 16 O 0.000000 17 O 2.581492 0.000000 18 H 1.985177 4.101952 0.000000 19 H 3.615004 2.877476 4.939700 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 -2.958245 -0.860131 0.128828 2 6 0 -1.719048 -1.443549 -0.127070 3 6 0 -0.559177 -0.652473 -0.244061 4 6 0 -0.662666 0.741136 -0.100177 5 6 0 -1.917694 1.319829 0.159938 6 6 0 -3.059451 0.528724 0.272319 7 1 0 0.801227 -1.538936 -1.632528 8 1 0 -3.846409 -1.483427 0.219054 9 1 0 -1.646456 -2.524578 -0.235067 10 6 0 0.727496 -1.342835 -0.542885 11 6 0 0.512623 1.678905 -0.171196 12 1 0 -1.999652 2.400224 0.277423 13 1 0 -4.025316 0.988122 0.473253 14 1 0 0.744441 2.090185 0.835542 15 16 0 2.201722 -0.385905 -0.059354 16 8 0 1.707488 1.098197 -0.692489 17 8 0 2.225082 -0.317962 1.402909 18 1 0 0.330865 2.516389 -0.878407 19 1 0 0.770148 -2.333008 -0.047132 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1488610 0.7369332 0.6156327 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 343.1239923354 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 3\Xylene-SO2 product 2\xylene-so2 endo product pm62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000094 -0.000125 -0.000036 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.780081905899E-01 A.U. after 13 cycles NFock= 12 Conv=0.33D-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 -0.000035617 -0.000039434 0.000031475 2 6 0.000067248 -0.000011492 -0.000011058 3 6 -0.000015266 0.000034112 -0.000013839 4 6 -0.000031724 -0.000040766 0.000009754 5 6 0.000056496 0.000004504 -0.000009456 6 6 -0.000021335 0.000054092 -0.000019867 7 1 0.000005956 0.000004966 -0.000008556 8 1 0.000005429 0.000003288 -0.000006059 9 1 -0.000011101 -0.000001322 -0.000003514 10 6 0.000010516 -0.000013572 0.000027151 11 6 0.000007125 0.000034116 0.000000615 12 1 -0.000006138 -0.000002227 0.000005603 13 1 0.000003185 -0.000006438 0.000006051 14 1 0.000000618 -0.000014089 0.000008444 15 16 0.000002240 0.000053829 -0.000023118 16 8 -0.000030787 -0.000058877 -0.000022098 17 8 0.000003969 0.000008909 0.000032733 18 1 -0.000000062 -0.000014535 0.000000265 19 1 -0.000010752 0.000004936 -0.000004526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067248 RMS 0.000024034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060388 RMS 0.000011618 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= -2.25D-07 DEPred=-1.72D-07 R= 1.31D+00 Trust test= 1.31D+00 RLast= 1.54D-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 0.01117 0.01612 0.01781 Eigenvalues --- 0.01983 0.02078 0.02118 0.02122 0.02134 Eigenvalues --- 0.02498 0.04346 0.05197 0.06000 0.06559 Eigenvalues --- 0.07001 0.10126 0.10942 0.11468 0.12022 Eigenvalues --- 0.12710 0.15894 0.16001 0.16003 0.16035 Eigenvalues --- 0.19654 0.21382 0.22000 0.22210 0.22675 Eigenvalues --- 0.23305 0.24603 0.29425 0.32261 0.32720 Eigenvalues --- 0.32837 0.33212 0.34205 0.34879 0.34931 Eigenvalues --- 0.34998 0.35043 0.37462 0.38279 0.41727 Eigenvalues --- 0.43013 0.44058 0.45886 0.46220 0.59243 Eigenvalues --- 0.90866 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.84588391D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.37690 -0.33269 -0.15583 0.13199 -0.02037 Iteration 1 RMS(Cart)= 0.00036165 RMS(Int)= 0.00000199 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63308 -0.00003 -0.00009 -0.00003 -0.00013 2.63296 R2 2.64545 0.00004 0.00003 0.00009 0.00012 2.64557 R3 2.05753 0.00000 0.00000 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 0.00001 2.05760 R6 2.65475 -0.00002 -0.00011 -0.00001 -0.00012 2.65463 R7 2.81653 0.00001 -0.00007 0.00001 -0.00005 2.81648 R8 2.65750 0.00003 0.00004 0.00010 0.00014 2.65764 R9 2.84450 0.00000 0.00002 0.00003 0.00005 2.84455 R10 2.63350 -0.00003 -0.00008 -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 0.00000 2.05652 R13 2.09684 -0.00001 -0.00001 -0.00004 -0.00005 2.09679 R14 3.44473 0.00002 0.00010 0.00009 0.00020 3.44492 R15 2.09413 0.00000 0.00000 -0.00002 -0.00002 2.09411 R16 2.10126 -0.00001 -0.00005 0.00000 -0.00005 2.10121 R17 2.69686 0.00000 0.00005 0.00003 0.00008 2.69695 R18 2.09969 -0.00001 0.00000 -0.00004 -0.00004 2.09965 R19 3.18893 -0.00006 -0.00012 -0.00025 -0.00038 3.18855 R20 2.76661 -0.00003 -0.00003 -0.00003 -0.00006 2.76655 A1 2.09269 0.00000 0.00001 0.00000 0.00001 2.09270 A2 2.09555 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 -0.00001 0.00000 2.10870 A5 2.08658 0.00001 0.00005 0.00006 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 2.05702 0.00001 -0.00001 0.00002 0.00000 2.05703 A9 2.14554 -0.00001 0.00004 -0.00003 0.00001 2.14555 A10 2.08622 0.00001 0.00004 0.00000 0.00003 2.08625 A11 2.15997 0.00000 0.00006 0.00005 0.00011 2.16008 A12 2.03664 -0.00001 -0.00010 -0.00004 -0.00015 2.03649 A13 2.10887 -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 2.09649 A18 2.09717 0.00001 0.00003 0.00006 0.00008 2.09725 A19 1.91358 -0.00001 0.00000 -0.00002 -0.00002 1.91356 A20 1.98431 0.00000 0.00002 -0.00002 0.00000 1.98431 A21 1.93629 0.00001 0.00002 0.00005 0.00007 1.93635 A22 1.87499 0.00000 -0.00002 0.00004 0.00002 1.87501 A23 1.85339 0.00000 0.00012 0.00004 0.00015 1.85354 A24 1.89575 -0.00001 -0.00012 -0.00009 -0.00021 1.89554 A25 1.92890 -0.00001 -0.00004 -0.00001 -0.00005 1.92885 A26 2.00144 0.00000 -0.00014 0.00018 0.00004 2.00148 A27 1.95184 0.00000 0.00001 -0.00005 -0.00004 1.95179 A28 1.88249 0.00000 0.00002 -0.00014 -0.00012 1.88237 A29 1.90878 0.00001 0.00015 0.00006 0.00021 1.90899 A30 1.78357 0.00000 0.00001 -0.00003 -0.00002 1.78354 A31 1.69642 0.00000 0.00011 0.00014 0.00026 1.69668 A32 1.87780 -0.00001 -0.00015 -0.00005 -0.00019 1.87761 A33 1.91622 0.00000 0.00006 0.00011 0.00016 1.91638 A34 2.05559 0.00001 -0.00005 0.00037 0.00032 2.05591 D1 0.00025 0.00000 0.00002 0.00002 0.00004 0.00029 D2 3.13881 0.00000 0.00003 -0.00004 -0.00001 3.13880 D3 -3.13925 0.00000 0.00000 0.00004 0.00004 -3.13921 D4 -0.00068 0.00000 0.00001 -0.00002 -0.00001 -0.00070 D5 -0.00158 0.00000 -0.00009 -0.00006 -0.00014 -0.00173 D6 -3.14049 0.00000 -0.00009 -0.00007 -0.00015 -3.14065 D7 3.13791 0.00000 -0.00007 -0.00008 -0.00014 3.13777 D8 -0.00100 0.00000 -0.00007 -0.00009 -0.00015 -0.00115 D9 -0.00058 0.00001 0.00010 0.00011 0.00021 -0.00037 D10 -3.12267 0.00001 0.00015 0.00020 0.00035 -3.12231 D11 -3.13914 0.00000 0.00009 0.00017 0.00026 -3.13888 D12 0.02196 0.00001 0.00014 0.00026 0.00040 0.02236 D13 0.00223 -0.00001 -0.00015 -0.00020 -0.00035 0.00187 D14 3.11401 -0.00001 -0.00042 0.00006 -0.00036 3.11365 D15 3.12327 -0.00001 -0.00020 -0.00030 -0.00050 3.12277 D16 -0.04813 -0.00001 -0.00047 -0.00004 -0.00051 -0.04864 D17 1.42612 0.00000 -0.00024 0.00026 0.00002 1.42614 D18 -2.75816 0.00000 -0.00025 0.00028 0.00003 -2.75812 D19 -0.61545 -0.00001 -0.00039 0.00019 -0.00020 -0.61565 D20 -1.69518 0.00000 -0.00019 0.00035 0.00017 -1.69502 D21 0.40372 0.00000 -0.00020 0.00038 0.00018 0.40390 D22 2.54643 0.00000 -0.00034 0.00029 -0.00005 2.54638 D23 -0.00361 0.00000 0.00008 0.00017 0.00025 -0.00336 D24 3.13573 0.00000 0.00016 0.00005 0.00022 3.13594 D25 -3.11746 0.00000 0.00033 -0.00007 0.00026 -3.11721 D26 0.02188 0.00000 0.00041 -0.00019 0.00022 0.02209 D27 -1.89701 0.00000 0.00090 -0.00072 0.00018 -1.89683 D28 0.23506 0.00000 0.00080 -0.00078 0.00001 0.23507 D29 2.25521 0.00000 0.00073 -0.00075 -0.00002 2.25519 D30 1.21555 0.00000 0.00065 -0.00047 0.00018 1.21573 D31 -2.93557 0.00000 0.00054 -0.00053 0.00001 -2.93556 D32 -0.91542 0.00000 0.00047 -0.00050 -0.00002 -0.91544 D33 0.00328 0.00000 0.00004 -0.00004 0.00000 0.00328 D34 -3.14099 0.00000 0.00004 -0.00003 0.00000 -3.14099 D35 -3.13606 0.00000 -0.00004 0.00008 0.00004 -3.13602 D36 0.00285 0.00000 -0.00004 0.00009 0.00004 0.00289 D37 -0.79636 0.00000 0.00039 -0.00004 0.00034 -0.79602 D38 1.18384 0.00000 0.00045 0.00012 0.00057 1.18441 D39 1.32418 0.00000 0.00039 -0.00005 0.00034 1.32452 D40 -2.97880 0.00000 0.00045 0.00011 0.00056 -2.97824 D41 -2.96118 0.00000 0.00045 -0.00003 0.00042 -2.96076 D42 -0.98098 0.00000 0.00051 0.00013 0.00065 -0.98033 D43 -0.84858 0.00001 -0.00048 0.00110 0.00062 -0.84796 D44 1.30849 -0.00001 -0.00061 0.00109 0.00049 1.30897 D45 -2.96382 0.00000 -0.00042 0.00109 0.00067 -2.96315 D46 1.06537 -0.00001 -0.00006 -0.00069 -0.00074 1.06463 D47 -0.88354 0.00000 0.00004 -0.00073 -0.00069 -0.88423 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001266 0.001800 YES RMS Displacement 0.000362 0.001200 YES Predicted change in Energy=-5.428759D-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) 1.4904 -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(10,15) 1.8229 -DE/DX = 0.0 ! ! R15 R(10,19) 1.1082 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1119 -DE/DX = 0.0 ! ! R17 R(11,16) 1.4271 -DE/DX = 0.0 ! ! R18 R(11,18) 1.1111 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6875 -DE/DX = -0.0001 ! ! R20 R(15,17) 1.464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9025 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.0659 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.0315 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8194 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.5524 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.6279 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.2009 -DE/DX = 0.0 ! ! A8 A(2,3,10) 117.8586 -DE/DX = 0.0 ! ! A9 A(4,3,10) 122.9304 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.5316 -DE/DX = 0.0 ! ! A11 A(3,4,11) 123.7571 -DE/DX = 0.0 ! ! A12 A(5,4,11) 116.6907 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8296 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.6689 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.5014 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7156 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.1254 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.1588 -DE/DX = 0.0 ! ! A19 A(3,10,7) 109.6401 -DE/DX = 0.0 ! ! A20 A(3,10,15) 113.6927 -DE/DX = 0.0 ! ! A21 A(3,10,19) 110.941 -DE/DX = 0.0 ! ! A22 A(7,10,15) 107.429 -DE/DX = 0.0 ! ! A23 A(7,10,19) 106.1913 -DE/DX = 0.0 ! ! A24 A(15,10,19) 108.6187 -DE/DX = 0.0 ! ! A25 A(4,11,14) 110.5177 -DE/DX = 0.0 ! ! A26 A(4,11,16) 114.6741 -DE/DX = 0.0 ! ! A27 A(4,11,18) 111.8319 -DE/DX = 0.0 ! ! A28 A(14,11,16) 107.8587 -DE/DX = 0.0 ! ! A29 A(14,11,18) 109.3651 -DE/DX = 0.0 ! ! A30 A(16,11,18) 102.1908 -DE/DX = 0.0 ! ! A31 A(10,15,16) 97.1979 -DE/DX = 0.0 ! ! A32 A(10,15,17) 107.5901 -DE/DX = 0.0 ! ! A33 A(16,15,17) 109.7913 -DE/DX = 0.0 ! ! A34 A(11,16,15) 117.7768 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0142 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.8407 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.8657 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0391 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0908 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.937 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7891 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.0571 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0331 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -178.9156 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.8595 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 1.258 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.1275 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 178.4194 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 178.9504 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -2.7577 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 81.7109 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) -158.0307 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -35.2627 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -97.1269 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) 23.1315 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 145.8996 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.207 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.6639 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -178.6175 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 1.2534 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -108.6909 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) 13.4679 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 129.214 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 69.6457 -DE/DX = 0.0 ! ! D31 D(5,4,11,16) -168.1956 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -52.4494 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.1882 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -179.9657 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.6829 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.1633 -DE/DX = 0.0 ! ! D37 D(3,10,15,16) -45.6283 -DE/DX = 0.0 ! ! D38 D(3,10,15,17) 67.8289 -DE/DX = 0.0 ! ! D39 D(7,10,15,16) 75.8699 -DE/DX = 0.0 ! ! D40 D(7,10,15,17) -170.6729 -DE/DX = 0.0 ! ! D41 D(19,10,15,16) -169.663 -DE/DX = 0.0 ! ! D42 D(19,10,15,17) -56.2059 -DE/DX = 0.0 ! ! D43 D(4,11,16,15) -48.62 -DE/DX = 0.0 ! ! D44 D(14,11,16,15) 74.9707 -DE/DX = 0.0 ! ! D45 D(18,11,16,15) -169.8142 -DE/DX = 0.0 ! ! D46 D(10,15,16,11) 61.0413 -DE/DX = 0.0 ! ! D47 D(17,15,16,11) -50.6233 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.884867 -1.021634 0.184600 2 6 0 1.622194 -1.390061 0.644372 3 6 0 0.532160 -0.502597 0.549382 4 6 0 0.729991 0.767826 -0.016699 5 6 0 2.007843 1.129111 -0.479524 6 6 0 3.080096 0.244594 -0.379584 7 1 0 -0.810464 -0.805966 2.183298 8 1 0 3.718225 -1.718043 0.262088 9 1 0 1.476187 -2.377295 1.079808 10 6 0 -0.783283 -0.955432 1.084146 11 6 0 -0.367135 1.781998 -0.199806 12 1 0 2.162601 2.112061 -0.924082 13 1 0 4.064520 0.535737 -0.740777 14 1 0 -0.623703 1.888493 -1.276488 15 16 0 -2.207544 -0.064530 0.376593 16 8 0 -1.570681 1.492455 0.510342 17 8 0 -2.307248 -0.439755 -1.035017 18 1 0 -0.084982 2.774800 0.211651 19 1 0 -0.926409 -2.041429 0.916339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393367 0.000000 3 C 2.436739 1.408825 0.000000 4 C 2.808234 2.426833 1.404834 0.000000 5 C 2.415769 2.785336 2.428736 1.406286 0.000000 6 C 1.399911 2.417862 2.813049 2.434841 1.393587 7 H 4.206754 2.937224 2.136435 3.112846 4.333359 8 H 1.088796 2.155704 3.422113 3.897026 3.403187 9 H 2.150255 1.088832 2.164955 3.413345 3.874153 10 C 3.777418 2.483671 1.490444 2.543910 3.818478 11 C 4.310874 3.838232 2.566980 1.505243 2.478916 12 H 3.401601 3.875170 3.415534 2.163951 1.089850 13 H 2.161784 3.404745 3.901309 3.420123 2.156448 14 H 4.786824 4.413918 3.222908 2.162279 2.852517 15 S 5.185129 4.061482 2.779881 3.078410 4.463990 16 O 5.126272 4.303640 2.898914 2.468999 3.730643 17 O 5.365082 4.377664 3.252154 3.423455 4.624925 18 H 4.820129 4.521920 3.352053 2.178134 2.750624 19 H 4.012636 2.644546 2.151763 3.392069 4.539889 6 7 8 9 10 6 C 0.000000 7 H 4.775823 0.000000 8 H 2.161225 5.003195 0.000000 9 H 3.402447 2.985889 2.475887 0.000000 10 C 4.302123 1.109600 4.639066 2.669628 0.000000 11 C 3.778800 3.545882 5.399426 4.725988 3.052087 12 H 2.150746 5.197096 4.300775 4.963976 4.703268 13 H 1.088263 5.840877 2.491020 4.301134 5.390281 14 H 4.150298 4.389203 5.850356 5.306470 3.699456 15 S 5.350373 2.401196 6.153208 4.406049 1.822871 16 O 4.896821 2.942694 6.192048 4.958091 2.634654 17 O 5.470045 3.568196 6.294667 4.747728 2.660685 18 H 4.095024 4.151577 5.886643 5.452983 3.894034 19 H 4.791387 1.773414 4.701622 2.431459 1.108167 11 12 13 14 15 11 C 0.000000 12 H 2.651996 0.000000 13 H 4.635233 2.477033 0.000000 14 H 1.111941 2.817387 4.908806 0.000000 15 S 2.670020 5.052473 6.399034 3.009240 0.000000 16 O 1.427119 4.047084 5.851163 2.060674 1.687509 17 O 3.065583 5.148167 6.452720 2.883292 1.464028 18 H 1.111109 2.603986 4.810290 1.813923 3.548840 19 H 4.022084 5.493688 5.856380 4.510478 2.416767 16 17 18 19 16 O 0.000000 17 O 2.581492 0.000000 18 H 1.985177 4.101952 0.000000 19 H 3.615004 2.877476 4.939700 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 -2.958245 -0.860131 0.128828 2 6 0 -1.719048 -1.443549 -0.127070 3 6 0 -0.559177 -0.652473 -0.244061 4 6 0 -0.662666 0.741136 -0.100177 5 6 0 -1.917694 1.319829 0.159938 6 6 0 -3.059451 0.528724 0.272319 7 1 0 0.801227 -1.538936 -1.632528 8 1 0 -3.846409 -1.483427 0.219054 9 1 0 -1.646456 -2.524578 -0.235067 10 6 0 0.727496 -1.342835 -0.542885 11 6 0 0.512623 1.678905 -0.171196 12 1 0 -1.999652 2.400224 0.277423 13 1 0 -4.025316 0.988122 0.473253 14 1 0 0.744441 2.090185 0.835542 15 16 0 2.201722 -0.385905 -0.059354 16 8 0 1.707488 1.098197 -0.692489 17 8 0 2.225082 -0.317962 1.402909 18 1 0 0.330865 2.516389 -0.878407 19 1 0 0.770148 -2.333008 -0.047132 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1488610 0.7369332 0.6156327 ********************************************************************** 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 -1.00320 -0.98078 Alpha occ. eigenvalues -- -0.92039 -0.86107 -0.81015 -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 -0.45090 -0.44571 -0.40966 Alpha occ. eigenvalues -- -0.39666 -0.35901 -0.34801 -0.32890 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 -1.00320 -0.98078 1 1 C 1S 0.02551 0.32917 -0.16874 -0.08307 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 -0.01118 0.00359 -0.01930 -0.00331 5 2 C 1S 0.05639 0.33992 -0.14654 0.22391 0.23063 6 1PX 0.02785 -0.00073 0.02544 0.14499 -0.14621 7 1PY 0.02136 0.12818 -0.03649 -0.00817 0.01162 8 1PZ -0.00119 0.01069 -0.00839 -0.02595 0.02452 9 3 C 1S 0.15953 0.36006 -0.04323 0.37756 -0.14112 10 1PX 0.05298 -0.10719 0.06752 0.08011 -0.09554 11 1PY 0.01736 0.05702 0.05009 -0.14394 -0.13096 12 1PZ 0.00123 0.01812 -0.01157 -0.03325 0.00312 13 4 C 1S 0.13481 0.37695 0.08395 -0.08716 -0.40046 14 1PX 0.04686 -0.08877 0.12519 0.08307 -0.03688 15 1PY -0.02768 -0.06022 0.06364 -0.18454 -0.07268 16 1PZ -0.00421 0.00776 -0.01766 -0.03346 -0.00509 17 5 C 1S 0.04281 0.35051 -0.06842 -0.31484 -0.17529 18 1PX 0.02223 0.02264 0.05806 0.03070 -0.18252 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 -0.15137 -0.27939 0.21817 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 -0.00563 25 7 H 1S 0.07418 0.03833 0.00242 0.19831 -0.03803 26 8 H 1S 0.00508 0.09405 -0.05572 -0.03072 0.16654 27 9 H 1S 0.01987 0.09968 -0.04913 0.11595 0.09273 28 10 C 1S 0.22078 0.08678 -0.01498 0.45342 -0.10453 29 1PX 0.04334 -0.08734 -0.00320 -0.09112 0.03329 30 1PY 0.07362 0.02217 0.02648 0.01804 -0.02466 31 1PZ 0.04480 -0.00093 -0.02279 0.00230 -0.01043 32 11 C 1S 0.15985 0.14884 0.36716 -0.17338 -0.25601 33 1PX 0.05353 -0.05723 0.13868 0.00997 0.20528 34 1PY -0.07906 -0.04145 -0.08331 -0.02402 -0.00153 35 1PZ -0.00715 -0.00311 -0.06330 -0.00163 -0.04573 36 12 H 1S 0.01293 0.10545 -0.00931 -0.13634 -0.09348 37 13 H 1S 0.00438 0.09410 -0.04933 -0.11146 0.08984 38 14 H 1S 0.06373 0.05317 0.13148 -0.08096 -0.11097 39 15 S 1S 0.57487 -0.13889 -0.09920 0.05088 0.06379 40 1PX -0.13585 -0.02081 -0.06348 -0.10847 0.00648 41 1PY 0.07382 -0.00686 0.12790 -0.07548 0.11851 42 1PZ 0.20559 -0.10460 -0.20840 -0.14423 -0.06388 43 1D 0 0.05186 -0.02763 -0.05176 -0.03489 -0.00939 44 1D+1 0.01470 -0.00181 0.00189 0.00672 0.00254 45 1D-1 -0.00290 0.00009 -0.01011 -0.00021 -0.01586 46 1D+2 -0.00665 0.00362 -0.00976 0.00605 -0.01814 47 1D-2 -0.00047 -0.00047 -0.01509 0.01484 -0.01172 48 16 O 1S 0.31763 0.03098 0.63194 -0.07072 0.41990 49 1PX -0.04865 -0.05266 -0.17325 0.04222 0.06523 50 1PY -0.10231 0.02504 0.02524 -0.06978 -0.07049 51 1PZ 0.11097 -0.00211 0.09469 -0.03231 0.02653 52 17 O 1S 0.47691 -0.21007 -0.35815 -0.24805 -0.06449 53 1PX -0.03150 -0.00184 -0.00815 -0.01973 0.00556 54 1PY -0.00283 0.00501 0.03231 -0.01371 0.02037 55 1PZ -0.27574 0.09664 0.13303 0.05799 0.00455 56 18 H 1S 0.04354 0.05946 0.13822 -0.08629 -0.11706 57 19 H 1S 0.08060 0.03207 -0.02510 0.19627 -0.03723 6 7 8 9 10 O O O O O Eigenvalues -- -0.92039 -0.86107 -0.81015 -0.78517 -0.70605 1 1 C 1S 0.15405 0.27756 0.24143 -0.07823 0.20996 2 1PX 0.10785 -0.12862 -0.00812 0.17036 -0.08508 3 1PY -0.17456 0.04804 -0.11571 -0.22939 -0.11942 4 1PZ -0.03359 0.02524 -0.00836 -0.04838 -0.00198 5 2 C 1S 0.35182 -0.09059 -0.01113 0.33025 -0.15382 6 1PX -0.04388 -0.14615 -0.23183 -0.05531 -0.21923 7 1PY 0.00385 -0.06533 0.01941 -0.17906 -0.00438 8 1PZ 0.00774 0.01800 0.04307 -0.00653 0.02357 9 3 C 1S 0.09537 -0.20256 -0.15154 -0.24703 -0.13560 10 1PX -0.15681 0.17944 -0.01739 -0.10863 0.12456 11 1PY -0.02399 -0.10225 0.20924 -0.26024 0.11072 12 1PZ 0.02591 -0.03972 0.03570 -0.00276 -0.04635 13 4 C 1S 0.03942 -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 0.06146 0.30388 0.07642 16 1PZ -0.02032 -0.01275 0.01566 0.05689 -0.00947 17 5 C 1S -0.30928 -0.14328 -0.11098 0.32576 0.10954 18 1PX 0.13419 -0.09428 0.22513 0.03826 0.24276 19 1PY 0.01745 0.04459 -0.01658 0.17713 0.00781 20 1PZ -0.01982 0.02018 -0.03311 0.01076 -0.05332 21 6 C 1S -0.30407 0.20383 -0.20001 -0.18956 -0.19935 22 1PX -0.04539 -0.12799 -0.01356 0.14635 0.07434 23 1PY -0.14217 -0.12150 -0.18576 0.18240 -0.14812 24 1PZ -0.00552 0.00974 -0.01328 -0.00667 -0.03113 25 7 H 1S -0.13197 0.16029 -0.07215 0.05889 0.19158 26 8 H 1S 0.07434 0.17063 0.14996 -0.04161 0.18233 27 9 H 1S 0.15438 -0.00732 -0.02918 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 0.03270 30 1PY -0.01929 -0.06454 0.11168 -0.13229 -0.14147 31 1PZ 0.02039 -0.02002 0.01180 -0.01810 -0.11062 32 11 C 1S 0.26709 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 0.00914 0.09363 0.02363 -0.12232 36 12 H 1S -0.13635 -0.03103 -0.07234 0.25042 0.03918 37 13 H 1S -0.14874 0.12883 -0.12968 -0.11676 -0.17513 38 14 H 1S 0.11726 0.17864 0.01137 0.06190 -0.18262 39 15 S 1S -0.23119 0.01717 0.36665 0.12661 -0.27001 40 1PX 0.10942 -0.07918 -0.05868 0.00424 -0.01588 41 1PY 0.01023 -0.18419 0.05593 -0.02318 -0.07840 42 1PZ 0.17817 -0.00172 -0.13376 -0.03988 -0.01461 43 1D 0 0.03622 -0.00862 -0.02629 -0.00559 0.00675 44 1D+1 -0.01157 0.00261 0.00681 0.00200 0.00783 45 1D-1 0.01087 0.02524 -0.01424 -0.00083 -0.00016 46 1D+2 0.00788 0.02103 -0.01237 -0.00873 0.00271 47 1D-2 -0.01018 0.02357 -0.00515 0.00659 0.01475 48 16 O 1S -0.05572 -0.26187 -0.17245 0.02043 0.22708 49 1PX -0.13402 -0.17673 0.12974 0.05776 0.00489 50 1PY 0.18874 0.14534 -0.27954 -0.01298 0.07392 51 1PZ 0.02175 0.01940 0.03768 0.00464 -0.16498 52 17 O 1S 0.29073 -0.06050 -0.34087 -0.09743 0.30249 53 1PX 0.02055 -0.02327 -0.01833 0.00440 0.00853 54 1PY 0.00573 -0.03949 0.01433 -0.01011 -0.03443 55 1PZ -0.00462 0.00243 -0.09488 -0.03717 0.17970 56 18 H 1S 0.12788 0.19484 -0.03882 0.07555 -0.08692 57 19 H 1S -0.10375 0.16850 -0.11298 0.09994 0.15518 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 -0.03273 0.00301 0.07376 -0.14174 -0.09295 2 1PX 0.24330 0.02479 0.11983 0.30300 -0.07630 3 1PY 0.12545 0.26015 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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 S 1S 0.00000 0.00000 0.00000 1.83092 40 1PX 0.00000 0.00000 0.00000 0.00000 1.04364 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 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 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 0.76799 42 1PZ 0.00000 0.78721 43 1D 0 0.00000 0.00000 0.08238 44 1D+1 0.00000 0.00000 0.00000 0.10890 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.10135 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 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 1D+2 0.02244 47 1D-2 0.00000 0.03929 48 16 O 1S 0.00000 0.00000 1.86818 49 1PX 0.00000 0.00000 0.00000 1.47901 50 1PY 0.00000 0.00000 0.00000 0.00000 1.52060 51 1PZ 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 1PZ 1.70445 52 17 O 1S 0.00000 1.88527 53 1PX 0.00000 0.00000 1.77377 54 1PY 0.00000 0.00000 0.00000 1.70569 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.32685 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 0.84477 57 19 H 1S 0.00000 0.80710 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 1.07184 8 1PZ 1.03697 9 3 C 1S 1.07825 10 1PX 0.91969 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 0.82953 34 1PY 0.99120 35 1PZ 1.10130 36 12 H 1S 0.85236 37 13 H 1S 0.85082 38 14 H 1S 0.85289 39 15 S 1S 1.83092 40 1PX 1.04364 41 1PY 0.76799 42 1PZ 0.78721 43 1D 0 0.08238 44 1D+1 0.10890 45 1D-1 0.10135 46 1D+2 0.02244 47 1D-2 0.03929 48 16 O 1S 1.86818 49 1PX 1.47901 50 1PY 1.52060 51 1PZ 1.70445 52 17 O 1S 1.88527 53 1PX 1.77377 54 1PY 1.70569 55 1PZ 1.32685 56 18 H 1S 0.84477 57 19 H 1S 0.80710 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119036 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201282 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896934 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092758 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 4.158010 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 0.805150 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 4.606975 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.019473 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 S 0.000000 0.000000 4.784117 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.572241 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.691583 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844767 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 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.807101 Mulliken charges: 1 1 C -0.119036 2 C -0.201282 3 C 0.103066 4 C -0.092758 5 C -0.142168 6 C -0.158010 7 H 0.194850 8 H 0.145595 9 H 0.152065 10 C -0.606975 11 C -0.019473 12 H 0.147644 13 H 0.149182 14 H 0.147110 15 S 1.215883 16 O -0.572241 17 O -0.691583 18 H 0.155233 19 H 0.192899 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026560 2 C -0.049217 3 C 0.103066 4 C -0.092758 5 C 0.005475 6 C -0.008829 10 C -0.219226 11 C 0.282870 15 S 1.215883 16 O -0.572241 17 O -0.691583 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4419 Y= -0.9271 Z= -2.6644 Tot= 3.1682 N-N= 3.431239923354D+02 E-N=-6.145790612586D+02 KE=-3.440770702099D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.164586 -0.938732 2 O -1.103575 -1.088997 3 O -1.065810 -0.917320 4 O -1.003196 -0.996263 5 O -0.980777 -0.942755 6 O -0.920395 -0.884439 7 O -0.861069 -0.837723 8 O -0.810155 -0.726946 9 O -0.785168 -0.775382 10 O -0.706045 -0.673638 11 O -0.649433 -0.581852 12 O -0.616399 -0.549607 13 O -0.590188 -0.545403 14 O -0.587719 -0.554709 15 O -0.572349 -0.572012 16 O -0.545468 -0.494891 17 O -0.535343 -0.463336 18 O -0.526526 -0.505354 19 O -0.515156 -0.451716 20 O -0.487797 -0.437051 21 O -0.474580 -0.430447 22 O -0.468025 -0.415070 23 O -0.450905 -0.407482 24 O -0.445707 -0.378478 25 O -0.409662 -0.292059 26 O -0.396658 -0.290023 27 O -0.359013 -0.392931 28 O -0.348011 -0.387049 29 O -0.328904 -0.272189 30 V 0.004054 -0.286045 31 V 0.005500 -0.279948 32 V 0.010260 -0.112224 33 V 0.026745 -0.144377 34 V 0.049450 -0.127090 35 V 0.090081 -0.244027 36 V 0.111623 -0.130460 37 V 0.123306 -0.211520 38 V 0.137214 -0.203392 39 V 0.161653 -0.226205 40 V 0.170560 -0.208462 41 V 0.174441 -0.172417 42 V 0.178262 -0.223501 43 V 0.180071 -0.225861 44 V 0.185534 -0.201712 45 V 0.192956 -0.249394 46 V 0.200424 -0.249354 47 V 0.202210 -0.236723 48 V 0.206750 -0.196380 49 V 0.209259 -0.238119 50 V 0.210840 -0.180762 51 V 0.216919 -0.144837 52 V 0.220326 -0.229986 53 V 0.222542 -0.228576 54 V 0.226303 -0.190803 55 V 0.228713 -0.123000 56 V 0.233953 -0.106312 57 V 0.266729 -0.032245 Total kinetic energy from orbitals=-3.440770702099D+01 1|1| IMPERIAL COLLEGE-CHWS-294|FOpt|RPM6|ZDO|C8H8O2S1|KSG115|18-Dec-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=ful l gfprint||Title Card Required||0,1|C,2.8848670469,-1.0216340335,0.184 600003|C,1.6221943302,-1.3900605833,0.6443715483|C,0.5321601104,-0.502 5970976,0.5493815549|C,0.7299909838,0.7678261245,-0.0166991227|C,2.007 843274,1.1291114541,-0.4795240899|C,3.080095554,0.244593643,-0.3795835 947|H,-0.8104639355,-0.8059655525,2.1832975873|H,3.718225213,-1.718043 0775,0.2620878134|H,1.4761866727,-2.3772949401,1.0798082771|C,-0.78328 27877,-0.955431982,1.0841461087|C,-0.3671351372,1.781997598,-0.1998064 084|H,2.1626014935,2.1120611292,-0.9240824987|H,4.0645203873,0.5357367 827,-0.7407768981|H,-0.6237034943,1.8884933285,-1.276488339|S,-2.20754 4386,-0.0645298666,0.3765925641|O,-1.5706814692,1.4924552686,0.5103423 857|O,-2.3072479414,-0.4397550271,-1.0350173549|H,-0.0849823152,2.7747 996485,0.2116506298|H,-0.9264085993,-2.041428817,0.916338834||Version= EM64W-G09RevD.01|State=1-A|HF=-0.0780082|RMSD=3.302e-009|RMSF=2.403e-0 05|Dipole=0.5963364,-0.0790361,1.0917232|PG=C01 [X(C8H8O2S1)]||@ MARY HAD A LITTLE LAMB HIS FEET WERE BLACK AS SOOT, AND EVERYWHERE THAT MARY WENT HIS SOOTY FOOT HE PUT. -- NONAME Job cpu time: 0 days 0 hours 0 minutes 39.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 18 19:52:26 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 3\Xylene-SO2 product 2\xylene-so2 endo product pm62.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.8848670469,-1.0216340335,0.184600003 C,0,1.6221943302,-1.3900605833,0.6443715483 C,0,0.5321601104,-0.5025970976,0.5493815549 C,0,0.7299909838,0.7678261245,-0.0166991227 C,0,2.007843274,1.1291114541,-0.4795240899 C,0,3.080095554,0.244593643,-0.3795835947 H,0,-0.8104639355,-0.8059655525,2.1832975873 H,0,3.718225213,-1.7180430775,0.2620878134 H,0,1.4761866727,-2.3772949401,1.0798082771 C,0,-0.7832827877,-0.955431982,1.0841461087 C,0,-0.3671351372,1.781997598,-0.1998064084 H,0,2.1626014935,2.1120611292,-0.9240824987 H,0,4.0645203873,0.5357367827,-0.7407768981 H,0,-0.6237034943,1.8884933285,-1.276488339 S,0,-2.207544386,-0.0645298666,0.3765925641 O,0,-1.5706814692,1.4924552686,0.5103423857 O,0,-2.3072479414,-0.4397550271,-1.0350173549 H,0,-0.0849823152,2.7747996485,0.2116506298 H,0,-0.9264085993,-2.041428817,0.916338834 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) 1.4904 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(10,15) 1.8229 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.1082 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.1119 calculate D2E/DX2 analytically ! ! R17 R(11,16) 1.4271 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.1111 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.6875 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.464 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9025 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.0659 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.0315 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.8194 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.5524 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.6279 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.2009 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 117.8586 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 122.9304 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.5316 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 123.7571 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 116.6907 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.8296 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.6689 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.5014 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.7156 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.1254 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.1588 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 109.6401 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 113.6927 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 110.941 calculate D2E/DX2 analytically ! ! A22 A(7,10,15) 107.429 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 106.1913 calculate D2E/DX2 analytically ! ! A24 A(15,10,19) 108.6187 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 110.5177 calculate D2E/DX2 analytically ! ! A26 A(4,11,16) 114.6741 calculate D2E/DX2 analytically ! ! A27 A(4,11,18) 111.8319 calculate D2E/DX2 analytically ! ! A28 A(14,11,16) 107.8587 calculate D2E/DX2 analytically ! ! A29 A(14,11,18) 109.3651 calculate D2E/DX2 analytically ! ! A30 A(16,11,18) 102.1908 calculate D2E/DX2 analytically ! ! A31 A(10,15,16) 97.1979 calculate D2E/DX2 analytically ! ! A32 A(10,15,17) 107.5901 calculate D2E/DX2 analytically ! ! A33 A(16,15,17) 109.7913 calculate D2E/DX2 analytically ! ! A34 A(11,16,15) 117.7768 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0142 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.8407 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.8657 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.0391 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0908 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.937 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.7891 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.0571 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0331 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -178.9156 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.8595 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 1.258 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.1275 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 178.4194 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 178.9504 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -2.7577 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 81.7109 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) -158.0307 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) -35.2627 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -97.1269 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) 23.1315 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) 145.8996 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.207 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 179.6639 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -178.6175 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 1.2534 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -108.6909 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,16) 13.4679 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,18) 129.214 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 69.6457 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,16) -168.1956 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,18) -52.4494 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.1882 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) -179.9657 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) -179.6829 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) 0.1633 calculate D2E/DX2 analytically ! ! D37 D(3,10,15,16) -45.6283 calculate D2E/DX2 analytically ! ! D38 D(3,10,15,17) 67.8289 calculate D2E/DX2 analytically ! ! D39 D(7,10,15,16) 75.8699 calculate D2E/DX2 analytically ! ! D40 D(7,10,15,17) -170.6729 calculate D2E/DX2 analytically ! ! D41 D(19,10,15,16) -169.663 calculate D2E/DX2 analytically ! ! D42 D(19,10,15,17) -56.2059 calculate D2E/DX2 analytically ! ! D43 D(4,11,16,15) -48.62 calculate D2E/DX2 analytically ! ! D44 D(14,11,16,15) 74.9707 calculate D2E/DX2 analytically ! ! D45 D(18,11,16,15) -169.8142 calculate D2E/DX2 analytically ! ! D46 D(10,15,16,11) 61.0413 calculate D2E/DX2 analytically ! ! D47 D(17,15,16,11) -50.6233 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 2.884867 -1.021634 0.184600 2 6 0 1.622194 -1.390061 0.644372 3 6 0 0.532160 -0.502597 0.549382 4 6 0 0.729991 0.767826 -0.016699 5 6 0 2.007843 1.129111 -0.479524 6 6 0 3.080096 0.244594 -0.379584 7 1 0 -0.810464 -0.805966 2.183298 8 1 0 3.718225 -1.718043 0.262088 9 1 0 1.476187 -2.377295 1.079808 10 6 0 -0.783283 -0.955432 1.084146 11 6 0 -0.367135 1.781998 -0.199806 12 1 0 2.162601 2.112061 -0.924082 13 1 0 4.064520 0.535737 -0.740777 14 1 0 -0.623703 1.888493 -1.276488 15 16 0 -2.207544 -0.064530 0.376593 16 8 0 -1.570681 1.492455 0.510342 17 8 0 -2.307248 -0.439755 -1.035017 18 1 0 -0.084982 2.774800 0.211651 19 1 0 -0.926409 -2.041429 0.916339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393367 0.000000 3 C 2.436739 1.408825 0.000000 4 C 2.808234 2.426833 1.404834 0.000000 5 C 2.415769 2.785336 2.428736 1.406286 0.000000 6 C 1.399911 2.417862 2.813049 2.434841 1.393587 7 H 4.206754 2.937224 2.136435 3.112846 4.333359 8 H 1.088796 2.155704 3.422113 3.897026 3.403187 9 H 2.150255 1.088832 2.164955 3.413345 3.874153 10 C 3.777418 2.483671 1.490444 2.543910 3.818478 11 C 4.310874 3.838232 2.566980 1.505243 2.478916 12 H 3.401601 3.875170 3.415534 2.163951 1.089850 13 H 2.161784 3.404745 3.901309 3.420123 2.156448 14 H 4.786824 4.413918 3.222908 2.162279 2.852517 15 S 5.185129 4.061482 2.779881 3.078410 4.463990 16 O 5.126272 4.303640 2.898914 2.468999 3.730643 17 O 5.365082 4.377664 3.252154 3.423455 4.624925 18 H 4.820129 4.521920 3.352053 2.178134 2.750624 19 H 4.012636 2.644546 2.151763 3.392069 4.539889 6 7 8 9 10 6 C 0.000000 7 H 4.775823 0.000000 8 H 2.161225 5.003195 0.000000 9 H 3.402447 2.985889 2.475887 0.000000 10 C 4.302123 1.109600 4.639066 2.669628 0.000000 11 C 3.778800 3.545882 5.399426 4.725988 3.052087 12 H 2.150746 5.197096 4.300775 4.963976 4.703268 13 H 1.088263 5.840877 2.491020 4.301134 5.390281 14 H 4.150298 4.389203 5.850356 5.306470 3.699456 15 S 5.350373 2.401196 6.153208 4.406049 1.822871 16 O 4.896821 2.942694 6.192048 4.958091 2.634654 17 O 5.470045 3.568196 6.294667 4.747728 2.660685 18 H 4.095024 4.151577 5.886643 5.452983 3.894034 19 H 4.791387 1.773414 4.701622 2.431459 1.108167 11 12 13 14 15 11 C 0.000000 12 H 2.651996 0.000000 13 H 4.635233 2.477033 0.000000 14 H 1.111941 2.817387 4.908806 0.000000 15 S 2.670020 5.052473 6.399034 3.009240 0.000000 16 O 1.427119 4.047084 5.851163 2.060674 1.687509 17 O 3.065583 5.148167 6.452720 2.883292 1.464028 18 H 1.111109 2.603986 4.810290 1.813923 3.548840 19 H 4.022084 5.493688 5.856380 4.510478 2.416767 16 17 18 19 16 O 0.000000 17 O 2.581492 0.000000 18 H 1.985177 4.101952 0.000000 19 H 3.615004 2.877476 4.939700 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 -2.958245 -0.860131 0.128828 2 6 0 -1.719048 -1.443549 -0.127070 3 6 0 -0.559177 -0.652473 -0.244061 4 6 0 -0.662666 0.741136 -0.100177 5 6 0 -1.917694 1.319829 0.159938 6 6 0 -3.059451 0.528724 0.272319 7 1 0 0.801227 -1.538936 -1.632528 8 1 0 -3.846409 -1.483427 0.219054 9 1 0 -1.646456 -2.524578 -0.235067 10 6 0 0.727496 -1.342835 -0.542885 11 6 0 0.512623 1.678905 -0.171196 12 1 0 -1.999652 2.400224 0.277423 13 1 0 -4.025316 0.988122 0.473253 14 1 0 0.744441 2.090185 0.835542 15 16 0 2.201722 -0.385905 -0.059354 16 8 0 1.707488 1.098197 -0.692489 17 8 0 2.225082 -0.317962 1.402909 18 1 0 0.330865 2.516389 -0.878407 19 1 0 0.770148 -2.333008 -0.047132 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1488610 0.7369332 0.6156327 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.590272471617 -1.625411163245 0.243449205287 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 -3.248529534564 -2.727913202599 -0.240126991080 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 -1.056690986131 -1.232996006867 -0.461208636611 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 -1.252257118239 1.400543946847 -0.189307262369 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 -3.623916124840 2.494115310052 0.302239047825 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 -5.781523782773 0.999143944306 0.514608148384 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 1.514098812915 -2.908166709716 -3.085031185240 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 -7.268660045766 -2.803271291111 0.413952757109 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 -3.111350174591 -4.770760445972 -0.444212660139 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 1.374768679987 -2.537590315695 -1.025904736654 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 0.968716916028 3.172670016853 -0.323514259079 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 -3.778794486005 4.535765207991 0.524253645994 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 -7.606745117057 1.867280483676 0.894317906093 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 1.406790053683 3.949876383422 1.578945182256 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 S15 Shell 15 SPD 6 bf 39 - 47 4.160652406476 -0.729255171348 -0.112163327911 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 O16 Shell 16 SP 6 bf 48 - 51 3.226683987522 2.075290776792 -1.308615072084 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 O17 Shell 17 SP 6 bf 52 - 55 4.204795559585 -0.600860166084 2.651114688748 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 0.625243393131 4.755285751970 -1.659949065398 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 1.455369216103 -4.408746702261 -0.089067361629 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 343.1239923354 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 3\Xylene-SO2 product 2\xylene-so2 endo product pm62.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=1902639. 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) = -0.780081905924E-01 A.U. after 2 cycles NFock= 1 Conv=0.62D-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=3.79D-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 -1.00320 -0.98078 Alpha occ. eigenvalues -- -0.92039 -0.86107 -0.81015 -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 -0.45090 -0.44571 -0.40966 Alpha occ. eigenvalues -- -0.39666 -0.35901 -0.34801 -0.32890 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 -1.00320 -0.98078 1 1 C 1S 0.02551 0.32917 -0.16874 -0.08307 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 -0.01118 0.00359 -0.01930 -0.00331 5 2 C 1S 0.05639 0.33992 -0.14654 0.22391 0.23063 6 1PX 0.02785 -0.00073 0.02544 0.14499 -0.14621 7 1PY 0.02136 0.12818 -0.03649 -0.00817 0.01162 8 1PZ -0.00119 0.01069 -0.00839 -0.02595 0.02452 9 3 C 1S 0.15953 0.36006 -0.04323 0.37756 -0.14112 10 1PX 0.05298 -0.10719 0.06752 0.08011 -0.09554 11 1PY 0.01736 0.05702 0.05009 -0.14394 -0.13096 12 1PZ 0.00123 0.01812 -0.01157 -0.03325 0.00312 13 4 C 1S 0.13481 0.37695 0.08395 -0.08716 -0.40046 14 1PX 0.04686 -0.08877 0.12519 0.08307 -0.03688 15 1PY -0.02768 -0.06022 0.06364 -0.18454 -0.07268 16 1PZ -0.00421 0.00776 -0.01766 -0.03346 -0.00509 17 5 C 1S 0.04281 0.35051 -0.06842 -0.31484 -0.17529 18 1PX 0.02223 0.02264 0.05806 0.03070 -0.18252 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 -0.15137 -0.27939 0.21817 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 -0.00563 25 7 H 1S 0.07418 0.03833 0.00242 0.19831 -0.03803 26 8 H 1S 0.00508 0.09405 -0.05572 -0.03072 0.16654 27 9 H 1S 0.01987 0.09968 -0.04913 0.11595 0.09273 28 10 C 1S 0.22078 0.08678 -0.01498 0.45342 -0.10453 29 1PX 0.04334 -0.08734 -0.00320 -0.09112 0.03329 30 1PY 0.07362 0.02217 0.02648 0.01804 -0.02466 31 1PZ 0.04480 -0.00093 -0.02279 0.00230 -0.01043 32 11 C 1S 0.15985 0.14884 0.36716 -0.17338 -0.25601 33 1PX 0.05353 -0.05723 0.13868 0.00997 0.20528 34 1PY -0.07906 -0.04145 -0.08331 -0.02402 -0.00153 35 1PZ -0.00715 -0.00311 -0.06330 -0.00163 -0.04573 36 12 H 1S 0.01293 0.10545 -0.00931 -0.13634 -0.09348 37 13 H 1S 0.00438 0.09410 -0.04933 -0.11146 0.08984 38 14 H 1S 0.06373 0.05317 0.13148 -0.08096 -0.11097 39 15 S 1S 0.57487 -0.13889 -0.09920 0.05088 0.06379 40 1PX -0.13585 -0.02081 -0.06348 -0.10847 0.00648 41 1PY 0.07382 -0.00686 0.12790 -0.07548 0.11851 42 1PZ 0.20559 -0.10460 -0.20840 -0.14423 -0.06388 43 1D 0 0.05186 -0.02763 -0.05176 -0.03489 -0.00939 44 1D+1 0.01470 -0.00181 0.00189 0.00672 0.00254 45 1D-1 -0.00290 0.00009 -0.01011 -0.00021 -0.01586 46 1D+2 -0.00665 0.00362 -0.00976 0.00605 -0.01814 47 1D-2 -0.00047 -0.00047 -0.01509 0.01484 -0.01172 48 16 O 1S 0.31763 0.03098 0.63194 -0.07072 0.41990 49 1PX -0.04865 -0.05266 -0.17325 0.04222 0.06523 50 1PY -0.10231 0.02504 0.02524 -0.06978 -0.07049 51 1PZ 0.11097 -0.00211 0.09469 -0.03231 0.02653 52 17 O 1S 0.47691 -0.21007 -0.35815 -0.24805 -0.06449 53 1PX -0.03150 -0.00184 -0.00815 -0.01973 0.00556 54 1PY -0.00283 0.00501 0.03231 -0.01371 0.02037 55 1PZ -0.27574 0.09664 0.13303 0.05799 0.00455 56 18 H 1S 0.04354 0.05946 0.13822 -0.08629 -0.11706 57 19 H 1S 0.08060 0.03207 -0.02510 0.19627 -0.03723 6 7 8 9 10 O O O O O Eigenvalues -- -0.92039 -0.86107 -0.81015 -0.78517 -0.70605 1 1 C 1S 0.15405 0.27756 0.24143 -0.07823 0.20996 2 1PX 0.10785 -0.12862 -0.00812 0.17036 -0.08508 3 1PY -0.17456 0.04804 -0.11571 -0.22939 -0.11942 4 1PZ -0.03359 0.02524 -0.00836 -0.04838 -0.00198 5 2 C 1S 0.35182 -0.09059 -0.01113 0.33025 -0.15382 6 1PX -0.04388 -0.14615 -0.23183 -0.05531 -0.21923 7 1PY 0.00385 -0.06533 0.01941 -0.17906 -0.00438 8 1PZ 0.00774 0.01800 0.04307 -0.00653 0.02357 9 3 C 1S 0.09537 -0.20256 -0.15154 -0.24703 -0.13560 10 1PX -0.15681 0.17944 -0.01739 -0.10863 0.12456 11 1PY -0.02399 -0.10225 0.20924 -0.26024 0.11072 12 1PZ 0.02591 -0.03972 0.03570 -0.00276 -0.04635 13 4 C 1S 0.03942 -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 0.06146 0.30388 0.07642 16 1PZ -0.02032 -0.01275 0.01566 0.05689 -0.00947 17 5 C 1S -0.30928 -0.14328 -0.11098 0.32576 0.10954 18 1PX 0.13419 -0.09428 0.22513 0.03826 0.24276 19 1PY 0.01745 0.04459 -0.01658 0.17713 0.00781 20 1PZ -0.01982 0.02018 -0.03311 0.01076 -0.05332 21 6 C 1S -0.30407 0.20383 -0.20001 -0.18956 -0.19935 22 1PX -0.04539 -0.12799 -0.01356 0.14635 0.07434 23 1PY -0.14217 -0.12150 -0.18576 0.18240 -0.14812 24 1PZ -0.00552 0.00974 -0.01328 -0.00667 -0.03113 25 7 H 1S -0.13197 0.16029 -0.07215 0.05889 0.19158 26 8 H 1S 0.07434 0.17063 0.14996 -0.04161 0.18233 27 9 H 1S 0.15438 -0.00732 -0.02918 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 0.03270 30 1PY -0.01929 -0.06454 0.11168 -0.13229 -0.14147 31 1PZ 0.02039 -0.02002 0.01180 -0.01810 -0.11062 32 11 C 1S 0.26709 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 0.00914 0.09363 0.02363 -0.12232 36 12 H 1S -0.13635 -0.03103 -0.07234 0.25042 0.03918 37 13 H 1S -0.14874 0.12883 -0.12968 -0.11676 -0.17513 38 14 H 1S 0.11726 0.17864 0.01137 0.06190 -0.18262 39 15 S 1S -0.23119 0.01717 0.36665 0.12661 -0.27001 40 1PX 0.10942 -0.07918 -0.05868 0.00424 -0.01588 41 1PY 0.01023 -0.18419 0.05593 -0.02318 -0.07840 42 1PZ 0.17817 -0.00172 -0.13376 -0.03988 -0.01461 43 1D 0 0.03622 -0.00862 -0.02629 -0.00559 0.00675 44 1D+1 -0.01157 0.00261 0.00681 0.00200 0.00783 45 1D-1 0.01087 0.02524 -0.01424 -0.00083 -0.00016 46 1D+2 0.00788 0.02103 -0.01237 -0.00873 0.00271 47 1D-2 -0.01018 0.02357 -0.00515 0.00659 0.01475 48 16 O 1S -0.05572 -0.26187 -0.17245 0.02043 0.22708 49 1PX -0.13402 -0.17673 0.12974 0.05776 0.00489 50 1PY 0.18874 0.14534 -0.27954 -0.01298 0.07392 51 1PZ 0.02175 0.01940 0.03768 0.00464 -0.16498 52 17 O 1S 0.29073 -0.06050 -0.34087 -0.09743 0.30249 53 1PX 0.02055 -0.02327 -0.01833 0.00440 0.00853 54 1PY 0.00573 -0.03949 0.01433 -0.01011 -0.03443 55 1PZ -0.00462 0.00243 -0.09488 -0.03717 0.17970 56 18 H 1S 0.12788 0.19484 -0.03882 0.07555 -0.08692 57 19 H 1S -0.10375 0.16850 -0.11298 0.09994 0.15518 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 -0.03273 0.00301 0.07376 -0.14174 -0.09295 2 1PX 0.24330 0.02479 0.11983 0.30300 -0.07630 3 1PY 0.12545 0.26015 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0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.76799 42 1PZ 0.00000 0.78721 43 1D 0 0.00000 0.00000 0.08238 44 1D+1 0.00000 0.00000 0.00000 0.10890 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.10135 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 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 1D+2 0.02244 47 1D-2 0.00000 0.03929 48 16 O 1S 0.00000 0.00000 1.86818 49 1PX 0.00000 0.00000 0.00000 1.47901 50 1PY 0.00000 0.00000 0.00000 0.00000 1.52060 51 1PZ 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 1PZ 1.70445 52 17 O 1S 0.00000 1.88527 53 1PX 0.00000 0.00000 1.77377 54 1PY 0.00000 0.00000 0.00000 1.70569 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.32685 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 0.84477 57 19 H 1S 0.00000 0.80710 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 1.07184 8 1PZ 1.03697 9 3 C 1S 1.07825 10 1PX 0.91969 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 0.82953 34 1PY 0.99120 35 1PZ 1.10130 36 12 H 1S 0.85236 37 13 H 1S 0.85082 38 14 H 1S 0.85289 39 15 S 1S 1.83092 40 1PX 1.04364 41 1PY 0.76799 42 1PZ 0.78721 43 1D 0 0.08238 44 1D+1 0.10890 45 1D-1 0.10135 46 1D+2 0.02244 47 1D-2 0.03929 48 16 O 1S 1.86818 49 1PX 1.47901 50 1PY 1.52060 51 1PZ 1.70445 52 17 O 1S 1.88527 53 1PX 1.77377 54 1PY 1.70569 55 1PZ 1.32685 56 18 H 1S 0.84477 57 19 H 1S 0.80710 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119035 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201282 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896934 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092758 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 4.158010 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 0.805150 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 4.606975 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.019473 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 S 0.000000 0.000000 4.784117 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.572241 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.691583 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844767 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 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.807101 Mulliken charges: 1 1 C -0.119035 2 C -0.201282 3 C 0.103066 4 C -0.092758 5 C -0.142168 6 C -0.158010 7 H 0.194850 8 H 0.145595 9 H 0.152065 10 C -0.606975 11 C -0.019473 12 H 0.147644 13 H 0.149182 14 H 0.147110 15 S 1.215883 16 O -0.572241 17 O -0.691583 18 H 0.155233 19 H 0.192899 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026560 2 C -0.049217 3 C 0.103066 4 C -0.092758 5 C 0.005475 6 C -0.008829 10 C -0.219226 11 C 0.282870 15 S 1.215883 16 O -0.572241 17 O -0.691583 APT charges: 1 1 C -0.133485 2 C -0.242752 3 C 0.192379 4 C -0.109760 5 C -0.124435 6 C -0.241829 7 H 0.200805 8 H 0.180702 9 H 0.178505 10 C -0.813874 11 C 0.083829 12 H 0.170479 13 H 0.188372 14 H 0.113393 15 S 1.564274 16 O -0.781069 17 O -0.775150 18 H 0.131756 19 H 0.217876 Sum of APT charges = 0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.047217 2 C -0.064246 3 C 0.192379 4 C -0.109760 5 C 0.046044 6 C -0.053457 10 C -0.395193 11 C 0.328978 15 S 1.564274 16 O -0.781069 17 O -0.775150 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4419 Y= -0.9271 Z= -2.6644 Tot= 3.1682 N-N= 3.431239923354D+02 E-N=-6.145790612637D+02 KE=-3.440770702084D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.164586 -0.938732 2 O -1.103575 -1.088997 3 O -1.065810 -0.917320 4 O -1.003196 -0.996263 5 O -0.980777 -0.942755 6 O -0.920395 -0.884439 7 O -0.861069 -0.837723 8 O -0.810155 -0.726946 9 O -0.785168 -0.775382 10 O -0.706045 -0.673638 11 O -0.649433 -0.581852 12 O -0.616399 -0.549607 13 O -0.590188 -0.545403 14 O -0.587719 -0.554709 15 O -0.572349 -0.572012 16 O -0.545468 -0.494891 17 O -0.535343 -0.463336 18 O -0.526526 -0.505354 19 O -0.515156 -0.451716 20 O -0.487797 -0.437051 21 O -0.474580 -0.430447 22 O -0.468025 -0.415070 23 O -0.450905 -0.407482 24 O -0.445707 -0.378478 25 O -0.409662 -0.292059 26 O -0.396658 -0.290023 27 O -0.359013 -0.392931 28 O -0.348011 -0.387049 29 O -0.328904 -0.272189 30 V 0.004054 -0.286045 31 V 0.005500 -0.279948 32 V 0.010260 -0.112224 33 V 0.026745 -0.144377 34 V 0.049450 -0.127090 35 V 0.090081 -0.244027 36 V 0.111623 -0.130460 37 V 0.123306 -0.211520 38 V 0.137214 -0.203392 39 V 0.161653 -0.226205 40 V 0.170560 -0.208462 41 V 0.174441 -0.172417 42 V 0.178262 -0.223501 43 V 0.180071 -0.225861 44 V 0.185534 -0.201712 45 V 0.192956 -0.249394 46 V 0.200424 -0.249354 47 V 0.202210 -0.236722 48 V 0.206750 -0.196380 49 V 0.209259 -0.238119 50 V 0.210840 -0.180762 51 V 0.216919 -0.144837 52 V 0.220326 -0.229986 53 V 0.222542 -0.228576 54 V 0.226303 -0.190803 55 V 0.228713 -0.123000 56 V 0.233953 -0.106312 57 V 0.266729 -0.032245 Total kinetic energy from orbitals=-3.440770702084D+01 Exact polarizability: 119.840 0.605 102.520 -1.175 0.689 50.098 Approx polarizability: 87.921 -0.830 93.838 -2.992 0.625 44.302 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 --- -0.5264 -0.0988 -0.0838 1.0213 1.3097 2.9123 Low frequencies --- 28.0697 97.3032 141.4333 Diagonal vibrational polarizability: 183.1051316 48.5855065 58.4404590 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 -- 28.0690 97.3031 141.4333 Red. masses -- 4.1180 5.3546 2.9739 Frc consts -- 0.0019 0.0299 0.0350 IR Inten -- 5.7000 9.0419 11.4327 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 16 -0.03 0.00 0.08 0.01 0.02 -0.03 -0.01 -0.02 -0.03 16 8 0.08 0.01 0.02 0.03 0.10 0.19 -0.02 -0.01 -0.06 17 8 -0.25 -0.06 0.08 0.14 -0.29 -0.03 -0.18 0.11 -0.03 18 1 0.01 -0.11 -0.37 0.00 0.03 -0.04 0.10 0.19 0.50 19 1 0.01 -0.05 -0.43 0.02 0.02 -0.16 0.03 -0.06 -0.25 4 5 6 A A A Frequencies -- 225.5640 254.8581 294.4414 Red. masses -- 3.1012 3.3821 7.3314 Frc consts -- 0.0930 0.1294 0.3745 IR Inten -- 5.3677 3.3202 19.5571 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 16 0.00 0.01 -0.02 -0.04 0.07 -0.08 0.03 0.03 0.07 16 8 -0.01 -0.01 -0.05 0.03 0.11 0.03 -0.23 -0.18 -0.32 17 8 -0.06 -0.05 -0.02 -0.22 -0.13 -0.06 -0.03 -0.28 0.09 18 1 -0.11 -0.15 -0.27 -0.04 0.05 0.02 0.09 0.23 0.21 19 1 0.07 -0.05 -0.22 0.05 0.08 0.61 -0.06 0.11 0.17 7 8 9 A A A Frequencies -- 339.0015 393.0332 410.0895 Red. masses -- 5.8873 9.0069 2.4850 Frc consts -- 0.3986 0.8198 0.2462 IR Inten -- 20.3578 26.3192 12.1315 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 16 0.07 0.19 0.06 0.31 0.01 -0.07 -0.01 0.00 -0.01 16 8 -0.10 0.02 -0.16 0.25 -0.01 -0.01 -0.02 0.00 0.00 17 8 0.02 -0.16 0.08 -0.22 -0.02 -0.04 -0.01 0.00 -0.01 18 1 -0.20 -0.02 0.18 0.16 -0.14 -0.03 -0.12 -0.14 -0.17 19 1 0.26 -0.04 -0.18 0.07 0.24 0.19 0.06 -0.08 -0.18 10 11 12 A A A Frequencies -- 437.0802 454.8350 568.7211 Red. masses -- 6.2524 2.6998 6.2560 Frc consts -- 0.7038 0.3291 1.1922 IR Inten -- 21.6907 1.4222 1.5901 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 16 0.16 -0.06 -0.04 0.00 0.02 0.01 -0.01 -0.01 0.03 16 8 -0.22 -0.13 0.17 0.07 0.01 -0.05 0.01 0.06 -0.06 17 8 -0.09 0.07 -0.04 0.01 -0.01 0.02 0.03 0.00 0.03 18 1 -0.16 -0.22 -0.25 -0.02 -0.08 -0.07 0.02 0.15 0.03 19 1 0.08 -0.04 0.09 -0.07 0.10 0.16 0.06 -0.21 -0.12 13 14 15 A A A Frequencies -- 613.8667 639.1900 663.1187 Red. masses -- 6.2085 3.4266 5.8085 Frc consts -- 1.3784 0.8248 1.5049 IR Inten -- 36.0236 26.4326 68.0963 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 16 0.13 0.02 -0.02 0.05 -0.10 0.01 -0.09 0.18 -0.05 16 8 -0.21 -0.17 0.10 -0.07 0.14 -0.04 0.03 -0.32 0.17 17 8 -0.05 0.02 -0.02 -0.02 -0.01 0.00 0.00 0.01 -0.05 18 1 0.13 0.07 -0.18 0.00 0.32 0.19 0.46 -0.01 -0.02 19 1 -0.12 0.12 0.07 0.05 -0.15 -0.23 0.17 -0.11 -0.20 16 17 18 A A A Frequencies -- 747.0122 792.7618 828.0708 Red. masses -- 4.9320 1.2669 4.6026 Frc consts -- 1.6216 0.4691 1.8595 IR Inten -- 22.7579 47.7883 13.0769 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 16 -0.12 -0.08 -0.04 -0.01 -0.01 0.00 -0.02 -0.01 0.01 16 8 -0.03 -0.03 0.02 -0.01 0.00 0.01 -0.02 0.06 0.00 17 8 -0.02 -0.01 -0.06 0.00 0.00 0.01 0.01 0.00 0.01 18 1 -0.11 -0.15 -0.07 0.03 0.06 0.06 -0.26 -0.22 0.01 19 1 0.22 0.32 0.15 0.01 0.15 0.17 -0.02 0.04 0.07 19 20 21 A A A Frequencies -- 854.8661 873.4658 897.5164 Red. masses -- 1.9681 2.7177 1.4063 Frc consts -- 0.8474 1.2217 0.6674 IR Inten -- 41.3077 16.6362 10.1586 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 -0.02 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 16 -0.02 0.01 -0.01 -0.04 -0.03 0.00 0.00 -0.01 0.00 16 8 0.03 0.00 0.00 0.02 -0.03 0.00 0.00 -0.01 0.02 17 8 -0.02 -0.01 -0.05 0.01 0.00 0.01 0.01 0.00 0.02 18 1 0.05 0.04 0.01 0.16 0.12 0.01 0.11 0.19 0.12 19 1 0.02 -0.33 -0.40 0.43 0.16 0.22 0.12 0.10 0.11 22 23 24 A A A Frequencies -- 943.8697 971.1852 984.4337 Red. masses -- 1.6088 1.7347 1.7164 Frc consts -- 0.8444 0.9640 0.9800 IR Inten -- 2.2856 8.7449 0.4746 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 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.01 -0.03 -0.01 0.02 -0.03 0.00 -0.01 0.01 17 8 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 18 1 -0.12 -0.29 -0.22 -0.10 -0.33 -0.25 0.03 0.12 0.09 19 1 0.15 0.04 0.05 -0.01 -0.01 0.00 -0.06 0.00 0.00 25 26 27 A A A Frequencies -- 1058.0255 1070.2428 1092.8882 Red. masses -- 2.3491 5.3055 1.7028 Frc consts -- 1.5493 3.5805 1.1983 IR Inten -- 95.9287 124.1147 39.6037 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 -0.04 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 16 0.00 0.01 0.09 0.01 0.00 0.14 0.00 0.00 -0.08 16 8 -0.01 0.00 0.00 -0.06 0.05 0.02 0.00 0.00 0.00 17 8 -0.01 -0.01 -0.19 -0.01 -0.01 -0.27 0.00 0.00 0.13 18 1 -0.06 -0.01 0.01 0.08 -0.04 -0.03 0.07 -0.04 -0.05 19 1 -0.58 0.05 0.08 0.17 0.09 0.13 -0.59 -0.01 0.02 28 29 30 A A A Frequencies -- 1114.6040 1151.5132 1155.3827 Red. masses -- 5.7592 1.2212 1.3544 Frc consts -- 4.2156 0.9540 1.0652 IR Inten -- 37.0856 4.8374 4.0766 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 16 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.28 0.18 0.09 -0.01 0.00 0.05 0.01 -0.01 0.01 17 8 0.00 0.00 0.06 0.00 0.00 0.01 0.00 0.00 0.00 18 1 0.61 -0.10 -0.18 -0.58 0.00 0.17 -0.16 0.01 0.04 19 1 0.03 -0.10 -0.12 -0.01 -0.05 -0.07 0.02 0.00 0.01 31 32 33 A A A Frequencies -- 1162.4989 1204.4488 1234.9997 Red. masses -- 1.3676 1.1579 1.1519 Frc consts -- 1.0889 0.9897 1.0351 IR Inten -- 22.2197 39.4287 44.0783 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 -0.28 -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 16 0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.01 0.00 0.00 16 8 -0.04 0.01 0.04 -0.01 0.00 0.00 0.00 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 -0.29 0.07 0.13 -0.03 0.01 0.02 0.01 0.05 0.07 19 1 -0.10 0.04 0.06 0.45 0.22 0.46 -0.27 0.16 0.39 34 35 36 A A A Frequencies -- 1242.7020 1245.3274 1275.7741 Red. masses -- 1.1665 1.2192 1.4377 Frc consts -- 1.0614 1.1140 1.3787 IR Inten -- 19.1206 4.0962 45.8593 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 -0.05 -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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 16 8 0.00 0.01 0.00 0.01 -0.02 -0.01 0.03 -0.04 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.27 0.31 0.33 0.00 0.30 0.42 -0.41 0.01 0.14 19 1 -0.25 0.04 0.11 0.27 -0.08 -0.21 -0.35 0.03 0.12 37 38 39 A A A Frequencies -- 1282.1371 1304.3026 1347.7582 Red. masses -- 2.0723 1.3130 4.2124 Frc consts -- 2.0071 1.3161 4.5082 IR Inten -- 32.7435 16.5531 1.8461 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 16 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 16 8 -0.03 0.00 0.02 0.00 -0.03 0.00 0.00 0.01 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 0.04 0.02 -0.52 0.05 0.20 0.14 -0.07 -0.09 19 1 -0.09 -0.01 -0.09 0.18 0.00 -0.04 0.13 0.03 -0.03 40 41 42 A A A Frequencies -- 1477.8971 1535.4624 1645.0356 Red. masses -- 4.6875 4.9086 10.4031 Frc consts -- 6.0323 6.8185 16.5869 IR Inten -- 18.4561 35.5819 0.9433 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 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 0.07 -0.02 -0.05 -0.11 -0.05 -0.02 0.12 0.04 0.03 19 1 -0.12 0.00 0.00 -0.09 0.02 0.03 0.20 -0.01 -0.04 43 44 45 A A A Frequencies -- 1647.5945 2647.8758 2663.4602 Red. masses -- 10.6783 1.0840 1.0861 Frc consts -- 17.0786 4.4779 4.5395 IR Inten -- 16.6994 51.2335 102.3061 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 0.26 -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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 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 0.14 0.02 -0.01 0.09 -0.45 0.33 0.00 0.00 0.00 19 1 0.08 0.00 -0.05 0.00 0.00 0.00 0.04 -0.62 0.27 46 47 48 A A A Frequencies -- 2711.5636 2732.0761 2747.7478 Red. masses -- 1.0454 1.0481 1.0695 Frc consts -- 4.5286 4.6093 4.7578 IR Inten -- 65.5847 102.8499 26.3498 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.01 -0.01 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 -0.15 0.62 -0.51 0.01 -0.03 0.02 0.00 0.02 -0.02 19 1 0.00 0.03 -0.02 -0.03 0.64 -0.33 0.00 0.04 -0.02 49 50 51 A A A Frequencies -- 2752.4800 2757.7645 2767.2940 Red. masses -- 1.0700 1.0716 1.0792 Frc consts -- 4.7761 4.8018 4.8692 IR Inten -- 46.0368 205.8587 130.6702 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 0.62 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 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 0.02 -0.01 0.00 0.01 0.00 0.00 -0.02 0.02 19 1 0.00 -0.04 0.02 0.00 0.05 -0.02 0.00 0.05 -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 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 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 -- 839.859462448.988842931.52260 X 0.99998 0.00115 -0.00654 Y -0.00098 0.99966 0.02609 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): 2.14886 0.73693 0.61563 Zero-point vibrational energy 355785.2 (Joules/Mol) 85.03471 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.38 140.00 203.49 324.54 366.68 (Kelvin) 423.63 487.75 565.49 590.03 628.86 654.41 818.26 883.22 919.65 954.08 1074.78 1140.61 1191.41 1229.96 1256.72 1291.32 1358.02 1397.32 1416.38 1522.26 1539.84 1572.42 1603.66 1656.77 1662.34 1672.57 1732.93 1776.89 1787.97 1791.75 1835.55 1844.71 1876.60 1939.12 2126.36 2209.19 2366.84 2370.52 3809.70 3832.12 3901.33 3930.84 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= 0.099714 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= 0.021706 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.996 36.591 97.323 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 25.879 Vibration 1 0.593 1.984 5.961 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 0.136437D-45 -45.865069 -105.608224 Total V=0 0.292233D+17 16.465729 37.913743 Vib (Bot) 0.181312D-59 -59.741573 -137.560055 Vib (Bot) 1 0.737705D+01 0.867883 1.998374 Vib (Bot) 2 0.211024D+01 0.324333 0.746804 Vib (Bot) 3 0.143712D+01 0.157494 0.362642 Vib (Bot) 4 0.874862D+00 -0.058060 -0.133689 Vib (Bot) 5 0.764029D+00 -0.116890 -0.269150 Vib (Bot) 6 0.647896D+00 -0.188494 -0.434024 Vib (Bot) 7 0.548086D+00 -0.261151 -0.601322 Vib (Bot) 8 0.455790D+00 -0.341235 -0.785723 Vib (Bot) 9 0.431394D+00 -0.365125 -0.840732 Vib (Bot) 10 0.396431D+00 -0.401832 -0.925253 Vib (Bot) 11 0.375549D+00 -0.425334 -0.979367 Vib (Bot) 12 0.270958D+00 -0.567097 -1.305790 Vib (Bot) 13 0.239769D+00 -0.620206 -1.428078 Vib (V=0) 0.388352D+03 2.589226 5.961912 Vib (V=0) 1 0.789398D+01 0.897296 2.066100 Vib (V=0) 2 0.266867D+01 0.426295 0.981580 Vib (V=0) 3 0.202162D+01 0.305699 0.703898 Vib (V=0) 4 0.150766D+01 0.178304 0.410560 Vib (V=0) 5 0.141309D+01 0.150171 0.345781 Vib (V=0) 6 0.131839D+01 0.120045 0.276415 Vib (V=0) 7 0.124189D+01 0.094083 0.216633 Vib (V=0) 8 0.117657D+01 0.070617 0.162602 Vib (V=0) 9 0.116038D+01 0.064600 0.148747 Vib (V=0) 10 0.113809D+01 0.056176 0.129351 Vib (V=0) 11 0.112533D+01 0.051280 0.118076 Vib (V=0) 12 0.106870D+01 0.028855 0.066442 Vib (V=0) 13 0.105452D+01 0.023054 0.053083 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.879002D+06 5.943990 13.686542 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035618 -0.000039433 0.000031475 2 6 0.000067247 -0.000011492 -0.000011057 3 6 -0.000015265 0.000034112 -0.000013839 4 6 -0.000031724 -0.000040766 0.000009754 5 6 0.000056495 0.000004504 -0.000009456 6 6 -0.000021334 0.000054092 -0.000019867 7 1 0.000005956 0.000004966 -0.000008557 8 1 0.000005429 0.000003288 -0.000006058 9 1 -0.000011101 -0.000001322 -0.000003514 10 6 0.000010516 -0.000013572 0.000027151 11 6 0.000007125 0.000034116 0.000000615 12 1 -0.000006138 -0.000002227 0.000005603 13 1 0.000003185 -0.000006437 0.000006051 14 1 0.000000618 -0.000014089 0.000008444 15 16 0.000002240 0.000053829 -0.000023118 16 8 -0.000030787 -0.000058877 -0.000022099 17 8 0.000003969 0.000008909 0.000032733 18 1 -0.000000061 -0.000014535 0.000000265 19 1 -0.000010752 0.000004936 -0.000004526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067247 RMS 0.000024034 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000060389 RMS 0.000011618 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 0.03738 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 0.16008 Eigenvalues --- 0.16695 0.19255 0.20704 0.24241 0.24997 Eigenvalues --- 0.25241 0.25459 0.26354 0.26495 0.27452 Eigenvalues --- 0.28064 0.28149 0.35816 0.37867 0.40882 Eigenvalues --- 0.48195 0.49693 0.52485 0.53147 0.53978 Eigenvalues --- 0.68856 Angle between quadratic step and forces= 67.73 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00060128 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63308 -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 2.65475 -0.00002 0.00000 -0.00017 -0.00017 2.65458 R7 2.81653 0.00001 0.00000 -0.00001 -0.00001 2.81652 R8 2.65750 0.00003 0.00000 0.00019 0.00019 2.65769 R9 2.84450 0.00000 0.00000 0.00001 0.00001 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 -0.00005 -0.00005 2.09679 R14 3.44473 0.00002 0.00000 0.00017 0.00017 3.44490 R15 2.09413 0.00000 0.00000 -0.00004 -0.00004 2.09409 R16 2.10126 -0.00001 0.00000 -0.00003 -0.00003 2.10124 R17 2.69686 0.00000 0.00000 0.00004 0.00004 2.69690 R18 2.09969 -0.00001 0.00000 -0.00007 -0.00007 2.09963 R19 3.18893 -0.00006 0.00000 -0.00045 -0.00045 3.18848 R20 2.76661 -0.00003 0.00000 -0.00008 -0.00008 2.76654 A1 2.09269 0.00000 0.00000 0.00001 0.00001 2.09271 A2 2.09555 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 2.05702 0.00001 0.00000 0.00005 0.00005 2.05707 A9 2.14554 -0.00001 0.00000 -0.00006 -0.00006 2.14548 A10 2.08622 0.00001 0.00000 0.00004 0.00004 2.08626 A11 2.15997 0.00000 0.00000 0.00009 0.00009 2.16006 A12 2.03664 -0.00001 0.00000 -0.00013 -0.00013 2.03651 A13 2.10887 -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 -0.00016 -0.00016 2.09642 A18 2.09717 0.00001 0.00000 0.00015 0.00015 2.09731 A19 1.91358 -0.00001 0.00000 -0.00010 -0.00010 1.91348 A20 1.98431 0.00000 0.00000 -0.00006 -0.00006 1.98425 A21 1.93629 0.00001 0.00000 0.00016 0.00016 1.93645 A22 1.87499 0.00000 0.00000 0.00004 0.00004 1.87503 A23 1.85339 0.00000 0.00000 0.00013 0.00013 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 0.00013 0.00013 2.00157 A27 1.95184 0.00000 0.00000 0.00000 0.00000 1.95183 A28 1.88249 0.00000 0.00000 -0.00015 -0.00015 1.88234 A29 1.90878 0.00001 0.00000 0.00019 0.00019 1.90897 A30 1.78357 0.00000 0.00000 0.00000 0.00000 1.78357 A31 1.69642 0.00000 0.00000 0.00017 0.00017 1.69659 A32 1.87780 -0.00001 0.00000 -0.00013 -0.00013 1.87767 A33 1.91622 0.00000 0.00000 0.00017 0.00017 1.91639 A34 2.05559 0.00001 0.00000 0.00044 0.00044 2.05603 D1 0.00025 0.00000 0.00000 -0.00001 -0.00001 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 -0.00158 0.00000 0.00000 -0.00027 -0.00027 -0.00185 D6 -3.14049 0.00000 0.00000 -0.00029 -0.00029 -3.14078 D7 3.13791 0.00000 0.00000 -0.00029 -0.00029 3.13762 D8 -0.00100 0.00000 0.00000 -0.00031 -0.00031 -0.00131 D9 -0.00058 0.00001 0.00000 0.00044 0.00044 -0.00014 D10 -3.12267 0.00001 0.00000 0.00071 0.00071 -3.12195 D11 -3.13914 0.00000 0.00000 0.00047 0.00047 -3.13867 D12 0.02196 0.00001 0.00000 0.00074 0.00074 0.02270 D13 0.00223 -0.00001 0.00000 -0.00059 -0.00059 0.00164 D14 3.11401 -0.00001 0.00000 -0.00060 -0.00060 3.11340 D15 3.12327 -0.00001 0.00000 -0.00087 -0.00087 3.12240 D16 -0.04813 -0.00001 0.00000 -0.00089 -0.00089 -0.04902 D17 1.42612 0.00000 0.00000 0.00067 0.00067 1.42680 D18 -2.75816 0.00000 0.00000 0.00062 0.00062 -2.75754 D19 -0.61545 -0.00001 0.00000 0.00048 0.00048 -0.61497 D20 -1.69518 0.00000 0.00000 0.00096 0.00096 -1.69423 D21 0.40372 0.00000 0.00000 0.00090 0.00090 0.40462 D22 2.54643 0.00000 0.00000 0.00076 0.00076 2.54719 D23 -0.00361 0.00000 0.00000 0.00031 0.00031 -0.00330 D24 3.13573 0.00000 0.00000 0.00033 0.00033 3.13606 D25 -3.11746 0.00000 0.00000 0.00033 0.00033 -3.11714 D26 0.02188 0.00000 0.00000 0.00035 0.00035 0.02222 D27 -1.89701 0.00000 0.00000 0.00000 0.00000 -1.89702 D28 0.23506 0.00000 0.00000 -0.00022 -0.00022 0.23484 D29 2.25521 0.00000 0.00000 -0.00014 -0.00014 2.25507 D30 1.21555 0.00000 0.00000 -0.00002 -0.00002 1.21553 D31 -2.93557 0.00000 0.00000 -0.00024 -0.00024 -2.93580 D32 -0.91542 0.00000 0.00000 -0.00015 -0.00015 -0.91557 D33 0.00328 0.00000 0.00000 0.00012 0.00012 0.00340 D34 -3.14099 0.00000 0.00000 0.00014 0.00014 -3.14086 D35 -3.13606 0.00000 0.00000 0.00010 0.00010 -3.13596 D36 0.00285 0.00000 0.00000 0.00012 0.00012 0.00297 D37 -0.79636 0.00000 0.00000 -0.00010 -0.00010 -0.79646 D38 1.18384 0.00000 0.00000 0.00011 0.00011 1.18395 D39 1.32418 0.00000 0.00000 -0.00023 -0.00023 1.32395 D40 -2.97880 0.00000 0.00000 -0.00002 -0.00002 -2.97883 D41 -2.96118 0.00000 0.00000 -0.00014 -0.00014 -2.96132 D42 -0.98098 0.00000 0.00000 0.00007 0.00007 -0.98091 D43 -0.84858 0.00001 0.00000 0.00101 0.00101 -0.84757 D44 1.30849 -0.00001 0.00000 0.00079 0.00079 1.30928 D45 -2.96382 0.00000 0.00000 0.00094 0.00094 -2.96287 D46 1.06537 -0.00001 0.00000 -0.00083 -0.00083 1.06454 D47 -0.88354 0.00000 0.00000 -0.00081 -0.00081 -0.88435 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 18 19:52:30 2017.