Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5112. 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 14-Dec-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 3\Endo cycloaddition \endo_product_opt_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 3.01973 -1.00264 -0.05688 C 1.72726 -1.5031 0.07379 C 0.61981 -0.64596 0.14312 C 0.82452 0.74209 0.05873 C 2.12734 1.23639 -0.07926 C 3.22136 0.37714 -0.1334 H -1.07719 -1.30447 1.36333 H 3.86411 -1.68461 -0.10214 H 1.56631 -2.57724 0.1297 C -0.76324 -1.23597 0.31475 C -0.32895 1.73152 0.0606 H 2.28308 2.31155 -0.14514 H 4.22495 0.78075 -0.23455 H -0.43563 2.1799 -0.93948 O -1.57774 1.17527 0.48281 S -2.0419 -0.17099 -0.46319 O -1.78131 -0.17765 -1.92467 H -0.83955 -2.23054 -0.13769 H -0.13514 2.54739 0.7644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3921 estimate D2E/DX2 ! ! R2 R(1,6) 1.3965 estimate D2E/DX2 ! ! R3 R(1,8) 1.0863 estimate D2E/DX2 ! ! R4 R(2,3) 1.4021 estimate D2E/DX2 ! ! R5 R(2,9) 1.0876 estimate D2E/DX2 ! ! R6 R(3,4) 1.4056 estimate D2E/DX2 ! ! R7 R(3,10) 1.5134 estimate D2E/DX2 ! ! R8 R(4,5) 1.4003 estimate D2E/DX2 ! ! R9 R(4,11) 1.5197 estimate D2E/DX2 ! ! R10 R(5,6) 1.3922 estimate D2E/DX2 ! ! R11 R(5,12) 1.0884 estimate D2E/DX2 ! ! R12 R(6,13) 1.0864 estimate D2E/DX2 ! ! R13 R(7,10) 1.0967 estimate D2E/DX2 ! ! R14 R(10,16) 1.8369 estimate D2E/DX2 ! ! R15 R(10,18) 1.0953 estimate D2E/DX2 ! ! R16 R(11,14) 1.1012 estimate D2E/DX2 ! ! R17 R(11,15) 1.4308 estimate D2E/DX2 ! ! R18 R(11,19) 1.0948 estimate D2E/DX2 ! ! R19 R(15,16) 1.7096 estimate D2E/DX2 ! ! R20 R(16,17) 1.4846 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.6281 estimate D2E/DX2 ! ! A2 A(2,1,8) 119.9915 estimate D2E/DX2 ! ! A3 A(6,1,8) 120.3801 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.2098 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.8198 estimate D2E/DX2 ! ! A6 A(3,2,9) 118.9693 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.0574 estimate D2E/DX2 ! ! A8 A(2,3,10) 119.2807 estimate D2E/DX2 ! ! A9 A(4,3,10) 121.6609 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.3424 estimate D2E/DX2 ! ! A11 A(3,4,11) 122.1629 estimate D2E/DX2 ! ! A12 A(5,4,11) 118.4558 estimate D2E/DX2 ! ! A13 A(4,5,6) 121.1384 estimate D2E/DX2 ! ! A14 A(4,5,12) 119.1978 estimate D2E/DX2 ! ! A15 A(6,5,12) 119.6638 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.6178 estimate D2E/DX2 ! ! A17 A(1,6,13) 120.3657 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.0166 estimate D2E/DX2 ! ! A19 A(3,10,7) 113.2279 estimate D2E/DX2 ! ! A20 A(3,10,16) 111.2278 estimate D2E/DX2 ! ! A21 A(3,10,18) 111.766 estimate D2E/DX2 ! ! A22 A(7,10,16) 103.9966 estimate D2E/DX2 ! ! A23 A(7,10,18) 108.559 estimate D2E/DX2 ! ! A24 A(16,10,18) 107.6385 estimate D2E/DX2 ! ! A25 A(4,11,14) 109.7264 estimate D2E/DX2 ! ! A26 A(4,11,15) 114.1867 estimate D2E/DX2 ! ! A27 A(4,11,19) 110.5868 estimate D2E/DX2 ! ! A28 A(14,11,15) 109.9829 estimate D2E/DX2 ! ! A29 A(14,11,19) 107.3108 estimate D2E/DX2 ! ! A30 A(15,11,19) 104.7456 estimate D2E/DX2 ! ! A31 A(11,15,16) 112.3228 estimate D2E/DX2 ! ! A32 A(10,16,15) 91.9034 estimate D2E/DX2 ! ! A33 A(10,16,17) 106.9854 estimate D2E/DX2 ! ! A34 A(15,16,17) 120.0407 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.6101 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 179.758 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.5964 estimate D2E/DX2 ! ! D4 D(8,1,2,9) -0.0356 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0536 estimate D2E/DX2 ! ! D6 D(2,1,6,13) 179.9416 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 179.7392 estimate D2E/DX2 ! ! D8 D(8,1,6,13) -0.2657 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.9428 estimate D2E/DX2 ! ! D10 D(1,2,3,10) -178.7036 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.4222 estimate D2E/DX2 ! ! D12 D(9,2,3,10) 0.9314 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.6123 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 177.0822 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 179.0253 estimate D2E/DX2 ! ! D16 D(10,3,4,11) -3.2803 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 93.0252 estimate D2E/DX2 ! ! D18 D(2,3,10,16) -150.2912 estimate D2E/DX2 ! ! D19 D(2,3,10,18) -29.9522 estimate D2E/DX2 ! ! D20 D(4,3,10,7) -86.6116 estimate D2E/DX2 ! ! D21 D(4,3,10,16) 30.072 estimate D2E/DX2 ! ! D22 D(4,3,10,18) 150.411 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -0.0356 estimate D2E/DX2 ! ! D24 D(3,4,5,12) 179.9545 estimate D2E/DX2 ! ! D25 D(11,4,5,6) -177.8157 estimate D2E/DX2 ! ! D26 D(11,4,5,12) 2.1744 estimate D2E/DX2 ! ! D27 D(3,4,11,14) -109.2597 estimate D2E/DX2 ! ! D28 D(3,4,11,15) 14.7292 estimate D2E/DX2 ! ! D29 D(3,4,11,19) 132.5532 estimate D2E/DX2 ! ! D30 D(5,4,11,14) 68.4544 estimate D2E/DX2 ! ! D31 D(5,4,11,15) -167.5567 estimate D2E/DX2 ! ! D32 D(5,4,11,19) -49.7327 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.374 estimate D2E/DX2 ! ! D34 D(4,5,6,13) -179.6211 estimate D2E/DX2 ! ! D35 D(12,5,6,1) -179.6161 estimate D2E/DX2 ! ! D36 D(12,5,6,13) 0.3888 estimate D2E/DX2 ! ! D37 D(3,10,16,15) -57.221 estimate D2E/DX2 ! ! D38 D(3,10,16,17) 65.0476 estimate D2E/DX2 ! ! D39 D(7,10,16,15) 64.9783 estimate D2E/DX2 ! ! D40 D(7,10,16,17) -172.7531 estimate D2E/DX2 ! ! D41 D(18,10,16,15) -179.9686 estimate D2E/DX2 ! ! D42 D(18,10,16,17) -57.7 estimate D2E/DX2 ! ! D43 D(4,11,15,16) -56.7301 estimate D2E/DX2 ! ! D44 D(14,11,15,16) 67.121 estimate D2E/DX2 ! ! D45 D(19,11,15,16) -177.8481 estimate D2E/DX2 ! ! D46 D(11,15,16,10) 73.0335 estimate D2E/DX2 ! ! D47 D(11,15,16,17) -37.8742 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 3.019725 -1.002643 -0.056878 2 6 0 1.727258 -1.503100 0.073791 3 6 0 0.619811 -0.645957 0.143122 4 6 0 0.824523 0.742085 0.058731 5 6 0 2.127339 1.236392 -0.079257 6 6 0 3.221357 0.377139 -0.133401 7 1 0 -1.077189 -1.304471 1.363327 8 1 0 3.864113 -1.684614 -0.102140 9 1 0 1.566310 -2.577235 0.129695 10 6 0 -0.763243 -1.235965 0.314754 11 6 0 -0.328946 1.731520 0.060596 12 1 0 2.283077 2.311547 -0.145135 13 1 0 4.224946 0.780746 -0.234551 14 1 0 -0.435630 2.179902 -0.939478 15 8 0 -1.577740 1.175274 0.482807 16 16 0 -2.041902 -0.170986 -0.463185 17 8 0 -1.781307 -0.177648 -1.924670 18 1 0 -0.839547 -2.230540 -0.137689 19 1 0 -0.135140 2.547390 0.764404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392122 0.000000 3 C 2.434504 1.402120 0.000000 4 C 2.806484 2.419920 1.405592 0.000000 5 C 2.410421 2.772779 2.421845 1.400253 0.000000 6 C 1.396535 2.410510 2.809134 2.432060 1.392165 7 H 4.346583 3.093102 2.191426 3.083321 4.336592 8 H 1.086335 2.151755 3.415327 3.892795 3.398409 9 H 2.150945 1.087564 2.150785 3.401936 3.860332 10 C 3.808332 2.516350 1.513409 2.549359 3.824037 11 C 4.324702 3.832873 2.561122 1.519696 2.509591 12 H 3.396218 3.861139 3.405345 2.152244 1.088371 13 H 2.159769 3.398452 3.895525 3.413266 2.152135 14 H 4.779859 4.389681 3.204911 2.156786 2.863390 15 O 5.115786 4.273639 2.874282 2.477572 3.747968 16 S 5.145562 4.033539 2.770906 3.053275 4.417090 17 O 5.217200 4.249788 3.203193 3.401491 4.547810 18 H 4.050709 2.676262 2.172437 3.412361 4.563490 19 H 4.819794 4.511313 3.339672 2.162881 2.747597 6 7 8 9 10 6 C 0.000000 7 H 4.852371 0.000000 8 H 2.159847 5.168033 0.000000 9 H 3.396576 3.182745 2.475968 0.000000 10 C 4.322035 1.096704 4.667709 2.694452 0.000000 11 C 3.804817 3.387361 5.410933 4.707668 3.009847 12 H 2.149986 5.161631 4.297770 4.948684 4.698553 13 H 1.086426 5.917261 2.495142 4.298495 5.408409 14 H 4.156112 4.225561 5.841525 5.270792 3.653570 15 O 4.903883 2.678619 6.175345 4.908265 2.550631 16 S 5.301990 2.356185 6.107572 4.377298 1.836937 17 O 5.342573 3.546327 6.120730 4.602714 2.677968 18 H 4.826070 1.779642 4.735369 2.445371 1.095311 19 H 4.096598 4.010361 5.886831 5.436871 3.861408 11 12 13 14 15 11 C 0.000000 12 H 2.683546 0.000000 13 H 4.661439 2.474308 0.000000 14 H 1.101170 2.835433 4.916862 0.000000 15 O 1.430789 4.073246 5.860155 2.082447 0.000000 16 S 2.613062 4.996956 6.342827 2.886804 1.709609 17 O 3.113769 5.087441 6.312693 2.887818 2.769076 18 H 3.999744 5.511932 5.892904 4.500890 3.539705 19 H 1.094783 2.594351 4.809292 1.768772 2.010745 16 17 18 19 16 S 0.000000 17 O 1.484551 0.000000 18 H 2.406942 2.880031 0.000000 19 H 3.540097 4.167351 4.913102 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 -2.932954 -0.871319 0.121241 2 6 0 -1.695439 -1.429891 -0.186260 3 6 0 -0.550284 -0.631499 -0.317148 4 6 0 -0.657838 0.755077 -0.113367 5 6 0 -1.905230 1.307529 0.202101 6 6 0 -3.038802 0.507470 0.316301 7 1 0 0.963134 -1.285983 -1.760604 8 1 0 -3.808674 -1.507786 0.211506 9 1 0 -1.608697 -2.503750 -0.334915 10 6 0 0.767189 -1.281018 -0.681558 11 6 0 0.548409 1.677503 -0.173162 12 1 0 -1.985679 2.381356 0.360140 13 1 0 -3.998818 0.956160 0.555816 14 1 0 0.788452 2.041486 0.838011 15 8 0 1.708146 1.088098 -0.768788 16 16 0 2.185186 -0.349932 0.023213 17 8 0 2.081336 -0.454336 1.500443 18 1 0 0.828873 -2.310004 -0.311300 19 1 0 0.332274 2.554224 -0.792190 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0906669 0.7437195 0.6307382 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.542478932381 -1.646553754855 0.229111429515 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 -3.203914598934 -2.702102023468 -0.351980201686 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 -1.039885917315 -1.193360798621 -0.599322470668 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 -1.243134524069 1.426889259441 -0.214231888320 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 -3.600363609703 2.470871970384 0.381916068086 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 -5.742504468812 0.958978437635 0.597722137193 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 1.820060114329 -2.430155293043 -3.327059837603 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 -7.197350430936 -2.849302245300 0.399688119408 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 -3.039996399018 -4.731401462951 -0.632896741960 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 1.449777847480 -2.420773662130 -1.287957393242 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 1.036341925879 3.170020605090 -0.327228376343 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 -3.752389741102 4.500110761261 0.680566069715 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 -7.556671432575 1.806880491036 1.050339540963 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 1.489959291036 3.857849166375 1.583611841196 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O15 Shell 15 SP 6 bf 39 - 42 3.227927372598 2.056207699002 -1.452798778038 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom S16 Shell 16 SPD 6 bf 43 - 51 4.129403193563 -0.661275135391 0.043865976815 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O17 Shell 17 SP 6 bf 52 - 55 3.933155314461 -0.858571296737 2.835425601395 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 1.566342116286 -4.365274470943 -0.588272651832 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 0.627907555621 4.826783800848 -1.497022382990 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 343.2655339041 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) = -0.715533213847E-01 A.U. after 20 cycles NFock= 19 Conv=0.51D-08 -V/T= 0.9979 ********************************************************************** 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 -- -1.15620 -1.10376 -1.07054 -0.99892 -0.98093 Alpha occ. eigenvalues -- -0.92381 -0.86144 -0.80826 -0.78537 -0.71744 Alpha occ. eigenvalues -- -0.64549 -0.61660 -0.59394 -0.58849 -0.57027 Alpha occ. eigenvalues -- -0.54452 -0.53737 -0.52629 -0.51422 -0.48942 Alpha occ. eigenvalues -- -0.47386 -0.47001 -0.45363 -0.44623 -0.41263 Alpha occ. eigenvalues -- -0.39614 -0.36086 -0.35014 -0.32805 Alpha virt. eigenvalues -- -0.00366 0.00416 0.00541 0.02689 0.04458 Alpha virt. eigenvalues -- 0.09095 0.11014 0.11951 0.13258 0.16100 Alpha virt. eigenvalues -- 0.17014 0.17472 0.18009 0.18409 0.18666 Alpha virt. eigenvalues -- 0.18897 0.19811 0.20104 0.20401 0.20776 Alpha virt. eigenvalues -- 0.20992 0.21479 0.22085 0.22092 0.22259 Alpha virt. eigenvalues -- 0.22374 0.22703 0.25602 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.15620 -1.10376 -1.07054 -0.99892 -0.98093 1 1 C 1S 0.03991 0.33864 -0.15602 -0.02228 0.39815 2 1PX 0.02236 0.10502 -0.03519 0.06546 0.01254 3 1PY 0.00960 0.07649 -0.02658 -0.10268 0.02842 4 1PZ -0.00279 -0.01096 0.00329 -0.02596 0.00099 5 2 C 1S 0.07459 0.33778 -0.13614 0.26394 0.18917 6 1PX 0.03030 -0.01057 0.02297 0.12246 -0.16286 7 1PY 0.02943 0.12806 -0.03408 0.00059 0.00643 8 1PZ -0.00054 0.01623 -0.00952 -0.02564 0.03195 9 3 C 1S 0.18817 0.33346 -0.04208 0.36291 -0.19428 10 1PX 0.05138 -0.12003 0.06257 0.05652 -0.09557 11 1PY 0.02552 0.05617 0.04632 -0.14728 -0.11853 12 1PZ 0.00441 0.02676 -0.01242 -0.03450 0.00325 13 4 C 1S 0.16973 0.35868 0.07221 -0.12126 -0.39797 14 1PX 0.04971 -0.10063 0.11745 0.07018 -0.04618 15 1PY -0.03079 -0.05887 0.05827 -0.19353 -0.04515 16 1PZ -0.00544 0.01074 -0.01742 -0.04270 -0.00244 17 5 C 1S 0.06388 0.35534 -0.06834 -0.32138 -0.13828 18 1PX 0.02795 0.01686 0.05165 0.01144 -0.18936 19 1PY -0.02397 -0.12535 0.04496 0.00901 -0.04213 20 1PZ -0.00717 -0.02013 -0.00473 -0.00150 0.03008 21 6 C 1S 0.03809 0.34158 -0.14169 -0.24266 0.25430 22 1PX 0.02201 0.11804 -0.02872 -0.05384 -0.04215 23 1PY -0.00657 -0.05093 0.03138 -0.05734 -0.13496 24 1PZ -0.00482 -0.02943 0.00945 0.00292 -0.00945 25 7 H 1S 0.08591 0.02082 0.00848 0.18725 -0.05591 26 8 H 1S 0.00872 0.09755 -0.05113 -0.00698 0.16851 27 9 H 1S 0.02513 0.09753 -0.04528 0.13001 0.07346 28 10 C 1S 0.23694 0.04843 -0.01233 0.43041 -0.14555 29 1PX 0.03651 -0.08198 -0.00372 -0.07576 0.05068 30 1PY 0.07371 0.01400 0.02744 0.01406 -0.02383 31 1PZ 0.05495 -0.00423 -0.02635 0.00584 -0.01040 32 11 C 1S 0.19823 0.12075 0.34892 -0.21810 -0.23865 33 1PX 0.05490 -0.06235 0.13219 0.02368 0.20439 34 1PY -0.08754 -0.02963 -0.07832 -0.02910 -0.00368 35 1PZ -0.01207 -0.00102 -0.06798 -0.00605 -0.05196 36 12 H 1S 0.01974 0.10681 -0.01031 -0.14446 -0.07655 37 13 H 1S 0.00810 0.09838 -0.04588 -0.09926 0.10560 38 14 H 1S 0.08090 0.04381 0.12571 -0.10296 -0.10692 39 15 O 1S 0.33351 0.00248 0.62027 -0.03777 0.41888 40 1PX -0.06633 -0.03820 -0.15452 0.05713 0.05831 41 1PY -0.08458 0.02619 0.02636 -0.08944 -0.05283 42 1PZ 0.12422 -0.00983 0.10796 -0.03266 0.03612 43 16 S 1S 0.56361 -0.17924 -0.12130 0.05644 0.07546 44 1PX -0.16058 0.00440 -0.04122 -0.09046 0.01890 45 1PY 0.04669 0.00377 0.14199 -0.05396 0.11112 46 1PZ 0.16213 -0.10975 -0.23184 -0.16732 -0.03521 47 1D 0 0.04780 -0.02918 -0.05253 -0.03181 0.00065 48 1D+1 0.00862 0.00127 0.00925 0.01356 0.00140 49 1D-1 -0.01511 0.00597 -0.00342 0.00504 -0.01732 50 1D+2 -0.00655 0.00354 -0.00919 0.00411 -0.01633 51 1D-2 -0.00057 -0.00087 -0.01414 0.01308 -0.01064 52 17 O 1S 0.43768 -0.23489 -0.40168 -0.26438 -0.00819 53 1PX -0.01062 -0.00772 -0.01840 -0.02274 0.00786 54 1PY 0.02832 -0.00843 0.01043 -0.02077 0.01745 55 1PZ -0.25441 0.11001 0.15166 0.05513 -0.00830 56 18 H 1S 0.08716 0.01717 -0.02435 0.19050 -0.05551 57 19 H 1S 0.05761 0.05217 0.13111 -0.11061 -0.11468 6 7 8 9 10 O O O O O Eigenvalues -- -0.92381 -0.86144 -0.80826 -0.78537 -0.71744 1 1 C 1S 0.15103 0.29369 0.21300 -0.08813 0.21553 2 1PX 0.10856 -0.12440 0.01125 0.17120 -0.07428 3 1PY -0.17108 0.03573 -0.12406 -0.21959 -0.12907 4 1PZ -0.04259 0.02863 -0.01634 -0.05997 -0.00655 5 2 C 1S 0.35538 -0.08186 0.00566 0.33151 -0.13614 6 1PX -0.03759 -0.15804 -0.22008 -0.04226 -0.23005 7 1PY 0.00362 -0.06420 0.01630 -0.17945 -0.01516 8 1PZ 0.00700 0.02350 0.04973 -0.01346 0.03152 9 3 C 1S 0.10440 -0.20118 -0.15401 -0.23779 -0.14890 10 1PX -0.15635 0.17277 -0.04341 -0.10781 0.11695 11 1PY -0.03141 -0.08176 0.20065 -0.27296 0.11964 12 1PZ 0.02810 -0.04473 0.05201 -0.01039 -0.04569 13 4 C 1S 0.03303 -0.14061 0.22777 -0.16675 0.18387 14 1PX 0.12607 0.19476 0.01558 -0.16171 -0.13068 15 1PY -0.01666 0.16533 0.05734 0.29584 0.09076 16 1PZ -0.02519 -0.01000 0.02647 0.07314 -0.00512 17 5 C 1S -0.31402 -0.16137 -0.07873 0.32591 0.10138 18 1PX 0.12908 -0.07813 0.22727 0.02339 0.24535 19 1PY 0.01803 0.04122 -0.01244 0.17853 0.01841 20 1PZ -0.02200 0.02224 -0.03896 0.01959 -0.05962 21 6 C 1S -0.30288 0.18381 -0.21620 -0.17762 -0.20340 22 1PX -0.04551 -0.12931 0.00771 0.14363 0.06584 23 1PY -0.14155 -0.13725 -0.16486 0.19156 -0.14568 24 1PZ -0.00909 0.00769 -0.02033 -0.00240 -0.03628 25 7 H 1S -0.14291 0.15558 -0.08194 0.05455 0.19345 26 8 H 1S 0.07303 0.17926 0.13147 -0.04767 0.18225 27 9 H 1S 0.15572 -0.00649 -0.02285 0.25418 -0.06455 28 10 C 1S -0.27385 0.29946 -0.18324 0.07194 0.23492 29 1PX -0.10828 0.08676 0.18705 0.09765 0.05625 30 1PY -0.01997 -0.05272 0.11382 -0.13018 -0.11709 31 1PZ 0.01654 -0.02330 0.02889 -0.02007 -0.12808 32 11 C 1S 0.26756 0.36903 -0.02800 0.05707 -0.17589 33 1PX 0.02509 -0.03624 -0.18683 -0.00323 -0.06120 34 1PY 0.03178 0.10178 -0.06678 0.13505 -0.09432 35 1PZ -0.01435 0.03121 0.10750 0.02911 -0.13088 36 12 H 1S -0.13860 -0.04112 -0.05697 0.25259 0.03991 37 13 H 1S -0.14801 0.11722 -0.14330 -0.10807 -0.17107 38 14 H 1S 0.11872 0.19071 0.00786 0.06786 -0.17993 39 15 O 1S -0.03530 -0.29799 -0.15771 0.01928 0.22355 40 1PX -0.12847 -0.14971 0.14497 0.05436 -0.00630 41 1PY 0.18345 0.10785 -0.27942 0.00139 0.05581 42 1PZ 0.01950 0.02445 0.05804 0.00919 -0.18169 43 16 S 1S -0.22856 0.03086 0.38374 0.11441 -0.26834 44 1PX 0.09079 -0.07303 -0.03483 0.01106 -0.01479 45 1PY 0.01318 -0.15326 0.08254 -0.02358 -0.09579 46 1PZ 0.18561 -0.02770 -0.12608 -0.03569 -0.02977 47 1D 0 0.02671 -0.01383 -0.01694 -0.00292 0.00825 48 1D+1 -0.01737 0.00641 0.00895 0.00203 0.00819 49 1D-1 0.00391 0.02866 -0.01482 0.00139 0.00361 50 1D+2 0.00557 0.01598 -0.01269 -0.00801 0.00404 51 1D-2 -0.01067 0.01852 -0.00703 0.00640 0.01403 52 17 O 1S 0.27866 -0.10344 -0.33845 -0.08424 0.29828 53 1PX 0.01913 -0.02090 -0.00512 0.00832 -0.00684 54 1PY 0.01139 -0.03058 0.02786 -0.00710 -0.05592 55 1PZ -0.00023 -0.00401 -0.10307 -0.03463 0.16508 56 18 H 1S -0.11017 0.16073 -0.13588 0.10619 0.15278 57 19 H 1S 0.13092 0.20207 -0.05363 0.08315 -0.07673 11 12 13 14 15 O O O O O Eigenvalues -- -0.64549 -0.61660 -0.59394 -0.58849 -0.57027 1 1 C 1S -0.02765 -0.00195 -0.02913 0.16048 0.09208 2 1PX 0.23966 0.02506 0.29134 -0.16244 0.03504 3 1PY 0.15997 0.22527 -0.07815 -0.13297 -0.07719 4 1PZ -0.02667 0.02638 -0.06117 0.04925 -0.08269 5 2 C 1S -0.04515 -0.04866 0.05524 -0.16813 -0.05248 6 1PX -0.04978 0.12971 -0.25889 -0.01461 -0.08940 7 1PY 0.25639 0.15165 0.00065 0.11631 0.23131 8 1PZ 0.04365 -0.00786 0.05007 0.07447 -0.06315 9 3 C 1S -0.08146 -0.01329 -0.10904 0.14671 0.15015 10 1PX -0.18392 -0.10547 0.07222 0.16755 0.04084 11 1PY 0.06880 -0.15111 0.15075 -0.04982 0.02293 12 1PZ 0.05116 -0.00371 -0.00079 0.07348 -0.20370 13 4 C 1S -0.07296 -0.03184 -0.05158 -0.12739 -0.17830 14 1PX -0.20610 -0.11403 0.15355 -0.11459 -0.00107 15 1PY -0.10293 0.11412 -0.11692 -0.13195 -0.08971 16 1PZ -0.00701 0.11337 0.03144 0.14150 -0.18865 17 5 C 1S -0.02192 -0.07265 0.01773 0.16840 0.05852 18 1PX 0.00873 0.14447 -0.24529 0.01707 -0.16280 19 1PY -0.26060 -0.13301 -0.10921 0.15401 0.20370 20 1PZ -0.04935 -0.01087 0.06972 0.08619 -0.03804 21 6 C 1S -0.04988 0.01708 0.01325 -0.16509 -0.09060 22 1PX 0.27794 0.04203 0.24607 0.13340 0.09039 23 1PY -0.12101 -0.20994 0.15217 -0.05489 0.03521 24 1PZ -0.07377 -0.02129 -0.01160 0.00645 -0.07435 25 7 H 1S 0.03200 0.12028 0.13764 -0.14752 0.17656 26 8 H 1S -0.20150 -0.10114 -0.14710 0.22840 0.05572 27 9 H 1S -0.18963 -0.11220 0.00678 -0.17148 -0.19317 28 10 C 1S 0.03496 0.06826 0.05023 0.04201 -0.00259 29 1PX 0.22951 -0.05498 0.09935 -0.21108 -0.10285 30 1PY -0.11169 -0.16462 0.11237 0.00298 0.34881 31 1PZ 0.01375 -0.14407 -0.15954 0.21609 -0.28661 32 11 C 1S 0.02151 0.07248 0.03766 -0.05275 0.04006 33 1PX 0.20138 -0.07428 0.13218 0.30774 -0.04371 34 1PY 0.14592 0.22488 -0.22826 0.02819 0.30315 35 1PZ -0.14461 0.33876 0.21119 0.23772 -0.16630 36 12 H 1S -0.18137 -0.12738 -0.04937 0.19816 0.18242 37 13 H 1S -0.22617 -0.07707 -0.09974 -0.17977 -0.10481 38 14 H 1S -0.01838 0.27954 0.11570 0.17245 -0.01766 39 15 O 1S -0.01288 0.06257 -0.16350 -0.05452 -0.02103 40 1PX -0.15184 0.40850 -0.17149 0.00656 0.09818 41 1PY 0.27604 -0.16293 -0.14783 0.18693 -0.04412 42 1PZ -0.03846 0.10281 0.25218 0.27277 -0.12723 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1S 0.85286 37 13 H 1S 0.00000 0.85074 38 14 H 1S 0.00000 0.00000 0.85786 39 15 O 1S 0.00000 0.00000 0.00000 1.88171 40 1PX 0.00000 0.00000 0.00000 0.00000 1.49547 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 1.54939 42 1PZ 0.00000 1.62758 43 16 S 1S 0.00000 0.00000 1.84292 44 1PX 0.00000 0.00000 0.00000 1.08165 45 1PY 0.00000 0.00000 0.00000 0.00000 0.77749 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 0.77116 47 1D 0 0.00000 0.08121 48 1D+1 0.00000 0.00000 0.10238 49 1D-1 0.00000 0.00000 0.00000 0.11764 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.02551 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D-2 0.02746 52 17 O 1S 0.00000 1.89644 53 1PX 0.00000 0.00000 1.78825 54 1PY 0.00000 0.00000 0.00000 1.67920 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.30633 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 0.81524 57 19 H 1S 0.00000 0.84573 Gross orbital populations: 1 1 1 C 1S 1.10328 2 1PX 1.02820 3 1PY 1.00328 4 1PZ 0.98434 5 2 C 1S 1.10705 6 1PX 0.98292 7 1PY 1.07355 8 1PZ 1.03228 9 3 C 1S 1.08251 10 1PX 0.91942 11 1PY 0.93922 12 1PZ 0.96049 13 4 C 1S 1.10439 14 1PX 0.97574 15 1PY 0.98187 16 1PZ 1.02907 17 5 C 1S 1.10284 18 1PX 0.97127 19 1PY 1.06552 20 1PZ 1.00431 21 6 C 1S 1.10295 22 1PX 1.04487 23 1PY 0.99251 24 1PZ 1.01481 25 7 H 1S 0.80727 26 8 H 1S 0.85372 27 9 H 1S 0.84710 28 10 C 1S 1.13318 29 1PX 1.09554 30 1PY 1.16614 31 1PZ 1.18083 32 11 C 1S 1.09212 33 1PX 0.84877 34 1PY 1.00392 35 1PZ 1.09050 36 12 H 1S 0.85286 37 13 H 1S 0.85074 38 14 H 1S 0.85786 39 15 O 1S 1.88171 40 1PX 1.49547 41 1PY 1.54939 42 1PZ 1.62758 43 16 S 1S 1.84292 44 1PX 1.08165 45 1PY 0.77749 46 1PZ 0.77116 47 1D 0 0.08121 48 1D+1 0.10238 49 1D-1 0.11764 50 1D+2 0.02551 51 1D-2 0.02746 52 17 O 1S 1.89644 53 1PX 1.78825 54 1PY 1.67920 55 1PZ 1.30633 56 18 H 1S 0.81524 57 19 H 1S 0.84573 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119102 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.195796 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.901635 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.091070 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.143932 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.155145 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.807269 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853718 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847104 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.575692 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.035310 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852856 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850744 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857862 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.554150 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.827424 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.670222 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.815239 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.845731 Mulliken charges: 1 1 C -0.119102 2 C -0.195796 3 C 0.098365 4 C -0.091070 5 C -0.143932 6 C -0.155145 7 H 0.192731 8 H 0.146282 9 H 0.152896 10 C -0.575692 11 C -0.035310 12 H 0.147144 13 H 0.149256 14 H 0.142138 15 O -0.554150 16 S 1.172576 17 O -0.670222 18 H 0.184761 19 H 0.154269 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.027181 2 C -0.042899 3 C 0.098365 4 C -0.091070 5 C 0.003212 6 C -0.005889 10 C -0.198200 11 C 0.261097 15 O -0.554150 16 S 1.172576 17 O -0.670222 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8466 Y= -0.3410 Z= -2.3132 Tot= 2.4867 N-N= 3.432655339041D+02 E-N=-6.148339967062D+02 KE=-3.439049550473D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.156197 -0.947218 2 O -1.103763 -1.080607 3 O -1.070542 -0.909335 4 O -0.998922 -0.990039 5 O -0.980933 -0.943381 6 O -0.923809 -0.890212 7 O -0.861445 -0.838567 8 O -0.808259 -0.723085 9 O -0.785371 -0.776526 10 O -0.717439 -0.680646 11 O -0.645491 -0.590389 12 O -0.616605 -0.535731 13 O -0.593940 -0.524806 14 O -0.588485 -0.571915 15 O -0.570267 -0.571560 16 O -0.544518 -0.488942 17 O -0.537372 -0.471309 18 O -0.526294 -0.505065 19 O -0.514218 -0.446761 20 O -0.489419 -0.446903 21 O -0.473857 -0.433729 22 O -0.470013 -0.403351 23 O -0.453626 -0.383686 24 O -0.446226 -0.412339 25 O -0.412630 -0.292547 26 O -0.396144 -0.286737 27 O -0.360865 -0.393542 28 O -0.350141 -0.385207 29 O -0.328050 -0.271113 30 V -0.003664 -0.115996 31 V 0.004164 -0.275525 32 V 0.005410 -0.280632 33 V 0.026894 -0.155071 34 V 0.044582 -0.132227 35 V 0.090947 -0.242845 36 V 0.110140 -0.121893 37 V 0.119509 -0.214653 38 V 0.132582 -0.209896 39 V 0.161000 -0.223890 40 V 0.170143 -0.205572 41 V 0.174723 -0.169099 42 V 0.180093 -0.206312 43 V 0.184087 -0.216276 44 V 0.186660 -0.216018 45 V 0.188968 -0.235030 46 V 0.198105 -0.171189 47 V 0.201038 -0.228325 48 V 0.204005 -0.165483 49 V 0.207760 -0.214103 50 V 0.209921 -0.250343 51 V 0.214791 -0.225218 52 V 0.220853 -0.180120 53 V 0.220922 -0.170982 54 V 0.222592 -0.155599 55 V 0.223739 -0.205274 56 V 0.227031 -0.189616 57 V 0.256018 -0.039931 Total kinetic energy from orbitals=-3.439049550473D+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 0.001109177 -0.000370637 -0.000557195 2 6 -0.003635302 -0.005224833 0.001771495 3 6 -0.015358908 -0.004026308 0.003935214 4 6 -0.009990788 -0.000448500 0.000214714 5 6 -0.002035450 0.005597826 0.000021112 6 6 0.002150133 0.000143133 0.000197238 7 1 0.005119297 -0.002018696 0.006000368 8 1 0.001195839 -0.000658899 -0.000153887 9 1 0.000650230 -0.001539015 -0.000061337 10 6 0.008559044 0.010561399 -0.011987678 11 6 0.010333251 -0.005223986 0.003371427 12 1 0.000860527 0.001146642 -0.000214567 13 1 0.001137631 0.000220644 -0.000214880 14 1 -0.002902605 0.000766189 -0.004823254 15 8 0.005732919 0.003411123 -0.017653881 16 16 -0.003295340 -0.009821731 -0.009801198 17 8 -0.000357577 0.008344782 0.022456192 18 1 0.002243040 -0.005357809 0.000346768 19 1 -0.001515118 0.004498677 0.007153350 ------------------------------------------------------------------- Cartesian Forces: Max 0.022456192 RMS 0.006317586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022207493 RMS 0.003997619 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00709 0.01078 0.01360 0.01561 0.02112 Eigenvalues --- 0.02124 0.02135 0.02151 0.02160 0.02164 Eigenvalues --- 0.02175 0.04417 0.05558 0.06468 0.07153 Eigenvalues --- 0.07888 0.09685 0.10561 0.11823 0.12113 Eigenvalues --- 0.14060 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.19089 0.20596 0.22000 0.22621 0.23066 Eigenvalues --- 0.24157 0.24666 0.29743 0.30471 0.33024 Eigenvalues --- 0.33553 0.34049 0.34206 0.34266 0.35002 Eigenvalues --- 0.35096 0.35229 0.35240 0.39350 0.40705 Eigenvalues --- 0.41803 0.44834 0.45750 0.46306 0.46787 Eigenvalues --- 0.82029 RFO step: Lambda=-7.62467744D-03 EMin= 7.08608018D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03068495 RMS(Int)= 0.00103817 Iteration 2 RMS(Cart)= 0.00109231 RMS(Int)= 0.00038016 Iteration 3 RMS(Cart)= 0.00000112 RMS(Int)= 0.00038016 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63073 0.00381 0.00000 0.00764 0.00768 2.63841 R2 2.63907 0.00362 0.00000 0.00717 0.00724 2.64631 R3 2.05288 0.00135 0.00000 0.00375 0.00375 2.05662 R4 2.64962 0.00259 0.00000 0.00582 0.00579 2.65541 R5 2.05520 0.00142 0.00000 0.00396 0.00396 2.05916 R6 2.65618 0.00391 0.00000 0.00619 0.00635 2.66253 R7 2.85993 -0.01588 0.00000 -0.05365 -0.05353 2.80639 R8 2.64610 0.00254 0.00000 0.00584 0.00580 2.65190 R9 2.87181 -0.00627 0.00000 -0.02112 -0.02099 2.85082 R10 2.63081 0.00397 0.00000 0.00813 0.00816 2.63897 R11 2.05672 0.00127 0.00000 0.00355 0.00355 2.06027 R12 2.05305 0.00115 0.00000 0.00320 0.00320 2.05625 R13 2.07247 0.00440 0.00000 0.01263 0.01263 2.08510 R14 3.47131 0.00060 0.00000 0.00542 0.00532 3.47663 R15 2.06984 0.00457 0.00000 0.01306 0.01306 2.08289 R16 2.08091 0.00497 0.00000 0.01449 0.01449 2.09540 R17 2.70380 -0.00487 0.00000 -0.00851 -0.00863 2.69517 R18 2.06884 0.00768 0.00000 0.02193 0.02193 2.09077 R19 3.23069 -0.00315 0.00000 -0.00738 -0.00758 3.22312 R20 2.80540 -0.02221 0.00000 -0.02682 -0.02682 2.77857 A1 2.08790 0.00098 0.00000 0.00370 0.00373 2.09164 A2 2.09425 -0.00024 0.00000 -0.00034 -0.00036 2.09389 A3 2.10103 -0.00074 0.00000 -0.00335 -0.00337 2.09766 A4 2.11551 -0.00200 0.00000 -0.00781 -0.00789 2.10762 A5 2.09125 0.00010 0.00000 -0.00147 -0.00144 2.08981 A6 2.07641 0.00191 0.00000 0.00932 0.00935 2.08575 A7 2.07794 0.00123 0.00000 0.00540 0.00541 2.08335 A8 2.08184 -0.00392 0.00000 -0.01822 -0.01794 2.06390 A9 2.12338 0.00269 0.00000 0.01275 0.01235 2.13574 A10 2.08292 0.00082 0.00000 0.00206 0.00211 2.08503 A11 2.13214 0.00278 0.00000 0.01669 0.01630 2.14844 A12 2.06744 -0.00363 0.00000 -0.01889 -0.01855 2.04889 A13 2.11426 -0.00166 0.00000 -0.00572 -0.00581 2.10846 A14 2.08039 0.00155 0.00000 0.00713 0.00717 2.08756 A15 2.08853 0.00011 0.00000 -0.00141 -0.00137 2.08715 A16 2.08772 0.00063 0.00000 0.00248 0.00251 2.09023 A17 2.10078 -0.00054 0.00000 -0.00258 -0.00260 2.09818 A18 2.09468 -0.00009 0.00000 0.00010 0.00008 2.09477 A19 1.97620 -0.00538 0.00000 -0.05277 -0.05312 1.92308 A20 1.94129 -0.00002 0.00000 0.01595 0.01527 1.95656 A21 1.95068 -0.00090 0.00000 -0.01255 -0.01312 1.93756 A22 1.81508 0.00383 0.00000 0.03916 0.03950 1.85458 A23 1.89471 -0.00040 0.00000 -0.01325 -0.01503 1.87968 A24 1.87865 0.00357 0.00000 0.03019 0.03041 1.90905 A25 1.91509 0.00130 0.00000 0.00733 0.00709 1.92217 A26 1.99293 -0.00485 0.00000 -0.00716 -0.00794 1.98499 A27 1.93010 0.00436 0.00000 0.02140 0.02159 1.95170 A28 1.91956 -0.00073 0.00000 -0.01924 -0.01894 1.90062 A29 1.87293 0.00089 0.00000 0.02005 0.01958 1.89251 A30 1.82816 -0.00071 0.00000 -0.02160 -0.02138 1.80678 A31 1.96040 0.00667 0.00000 0.05187 0.05090 2.01130 A32 1.60402 0.00187 0.00000 0.02640 0.02459 1.62861 A33 1.86725 0.00050 0.00000 -0.00218 -0.00194 1.86531 A34 2.09511 -0.01004 0.00000 -0.09348 -0.09313 2.00198 D1 -0.01065 0.00023 0.00000 0.01022 0.01017 -0.00048 D2 3.13737 0.00036 0.00000 0.00442 0.00438 -3.14144 D3 3.13455 0.00001 0.00000 0.00611 0.00608 3.14063 D4 -0.00062 0.00014 0.00000 0.00031 0.00029 -0.00033 D5 -0.00093 -0.00037 0.00000 -0.00511 -0.00512 -0.00605 D6 3.14057 -0.00005 0.00000 -0.00128 -0.00128 3.13930 D7 3.13704 -0.00015 0.00000 -0.00098 -0.00101 3.13603 D8 -0.00464 0.00017 0.00000 0.00285 0.00283 -0.00181 D9 0.01645 0.00023 0.00000 -0.00874 -0.00871 0.00774 D10 -3.11897 0.00064 0.00000 0.00617 0.00602 -3.11294 D11 -3.13151 0.00010 0.00000 -0.00302 -0.00297 -3.13448 D12 0.01626 0.00051 0.00000 0.01188 0.01176 0.02802 D13 -0.01069 -0.00056 0.00000 0.00221 0.00225 -0.00844 D14 3.09067 -0.00134 0.00000 -0.00226 -0.00234 3.08833 D15 3.12458 -0.00100 0.00000 -0.01318 -0.01323 3.11135 D16 -0.05725 -0.00178 0.00000 -0.01765 -0.01782 -0.07507 D17 1.62360 -0.00370 0.00000 -0.05709 -0.05629 1.56730 D18 -2.62308 -0.00235 0.00000 -0.03099 -0.03128 -2.65436 D19 -0.52276 0.00158 0.00000 0.00994 0.00927 -0.51350 D20 -1.51166 -0.00327 0.00000 -0.04175 -0.04106 -1.55272 D21 0.52486 -0.00192 0.00000 -0.01565 -0.01605 0.50880 D22 2.62517 0.00200 0.00000 0.02528 0.02450 2.64966 D23 -0.00062 0.00040 0.00000 0.00265 0.00262 0.00200 D24 3.14080 -0.00004 0.00000 -0.00238 -0.00242 3.13838 D25 -3.10347 0.00101 0.00000 0.00615 0.00617 -3.09730 D26 0.03795 0.00057 0.00000 0.00111 0.00113 0.03908 D27 -1.90694 0.00251 0.00000 0.01459 0.01499 -1.89195 D28 0.25707 -0.00101 0.00000 -0.01032 -0.01019 0.24689 D29 2.31349 -0.00205 0.00000 -0.02761 -0.02774 2.28575 D30 1.19476 0.00183 0.00000 0.01062 0.01093 1.20568 D31 -2.92442 -0.00169 0.00000 -0.01430 -0.01425 -2.93866 D32 -0.86800 -0.00273 0.00000 -0.03158 -0.03180 -0.89980 D33 0.00653 0.00005 0.00000 -0.00125 -0.00123 0.00530 D34 -3.13498 -0.00026 0.00000 -0.00507 -0.00506 -3.14004 D35 -3.13489 0.00050 0.00000 0.00381 0.00381 -3.13108 D36 0.00679 0.00018 0.00000 -0.00001 -0.00003 0.00676 D37 -0.99869 0.00678 0.00000 0.06417 0.06445 -0.93425 D38 1.13530 -0.00314 0.00000 -0.02638 -0.02633 1.10896 D39 1.13409 0.00268 0.00000 0.03353 0.03343 1.16752 D40 -3.01511 -0.00724 0.00000 -0.05701 -0.05735 -3.07246 D41 -3.14104 0.00553 0.00000 0.04963 0.04986 -3.09118 D42 -1.00705 -0.00439 0.00000 -0.04092 -0.04092 -1.04798 D43 -0.99013 0.00356 0.00000 0.05614 0.05659 -0.93353 D44 1.17148 0.00112 0.00000 0.04544 0.04564 1.21712 D45 -3.10404 0.00145 0.00000 0.04852 0.04889 -3.05515 D46 1.27467 -0.00381 0.00000 -0.07398 -0.07482 1.19985 D47 -0.66103 -0.00300 0.00000 -0.06410 -0.06394 -0.72497 Item Value Threshold Converged? Maximum Force 0.022207 0.000450 NO RMS Force 0.003998 0.000300 NO Maximum Displacement 0.167087 0.001800 NO RMS Displacement 0.031015 0.001200 NO Predicted change in Energy=-4.097988D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.005126 -1.009128 -0.051868 2 6 0 1.709077 -1.513147 0.072858 3 6 0 0.603821 -0.647362 0.130911 4 6 0 0.811178 0.744040 0.052534 5 6 0 2.117545 1.241308 -0.071763 6 6 0 3.211168 0.374277 -0.120876 7 1 0 -0.988770 -1.335498 1.373422 8 1 0 3.851995 -1.691339 -0.094736 9 1 0 1.550724 -2.589902 0.126550 10 6 0 -0.746498 -1.241629 0.301060 11 6 0 -0.316926 1.745557 0.039068 12 1 0 2.280484 2.317418 -0.135643 13 1 0 4.218814 0.773794 -0.215969 14 1 0 -0.417560 2.193517 -0.970254 15 8 0 -1.574933 1.198387 0.429122 16 16 0 -2.063826 -0.188822 -0.434421 17 8 0 -1.808103 -0.133813 -1.881325 18 1 0 -0.793520 -2.249538 -0.142558 19 1 0 -0.151981 2.560715 0.768732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396186 0.000000 3 C 2.435272 1.405184 0.000000 4 C 2.810321 2.429306 1.408950 0.000000 5 C 2.419227 2.788330 2.428892 1.403324 0.000000 6 C 1.400366 2.419954 2.811655 2.434491 1.396483 7 H 4.253137 3.000234 2.133942 3.051072 4.286920 8 H 1.088319 2.156835 3.419275 3.898632 3.407237 9 H 2.155450 1.089661 2.161042 3.415783 3.877987 10 C 3.775354 2.481057 1.485080 2.535942 3.808768 11 C 4.316548 3.837314 2.565594 1.508588 2.488614 12 H 3.405588 3.878557 3.416457 2.160969 1.090249 13 H 2.163048 3.407682 3.899768 3.418327 2.157474 14 H 4.776520 4.398866 3.213468 2.157979 2.853199 15 O 5.106996 4.273647 2.871008 2.458002 3.726543 16 S 5.149128 4.030628 2.765176 3.061537 4.434034 17 O 5.223051 4.253463 3.182798 3.372102 4.536098 18 H 3.997069 2.617569 2.143435 3.402151 4.545913 19 H 4.835751 4.532563 3.357054 2.177366 2.756450 6 7 8 9 10 6 C 0.000000 7 H 4.774488 0.000000 8 H 2.162895 5.071008 0.000000 9 H 3.406560 3.094713 2.480369 0.000000 10 C 4.295614 1.103389 4.637351 2.669367 0.000000 11 C 3.788593 3.424146 5.404634 4.721438 3.029266 12 H 2.154574 5.129239 4.305979 4.968207 4.692563 13 H 1.088121 5.839025 2.495223 4.307026 5.383639 14 H 4.147136 4.274698 5.838470 5.287553 3.677589 15 O 4.887578 2.766923 6.170615 4.920611 2.579996 16 S 5.314222 2.395601 6.113091 4.375482 1.839752 17 O 5.343259 3.564930 6.136326 4.620135 2.667782 18 H 4.787735 1.780951 4.679176 2.384062 1.102220 19 H 4.108854 4.030675 5.904013 5.462642 3.876852 11 12 13 14 15 11 C 0.000000 12 H 2.665350 0.000000 13 H 4.645676 2.479183 0.000000 14 H 1.108840 2.826901 4.907190 0.000000 15 O 1.426225 4.054063 5.844991 2.070760 0.000000 16 S 2.649089 5.024295 6.359710 2.944970 1.705600 17 O 3.073035 5.076661 6.318297 2.860091 2.677179 18 H 4.027520 5.505147 5.854009 4.535103 3.581286 19 H 1.106390 2.606526 4.823543 1.797065 1.999016 16 17 18 19 16 S 0.000000 17 O 1.470357 0.000000 18 H 2.438321 2.920441 0.000000 19 H 3.558466 4.126260 4.937667 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 -2.930474 -0.868778 0.134013 2 6 0 -1.690816 -1.440582 -0.158601 3 6 0 -0.543719 -0.640036 -0.292160 4 6 0 -0.650056 0.754126 -0.118534 5 6 0 -1.900438 1.319840 0.174434 6 6 0 -3.037026 0.517892 0.297776 7 1 0 0.859256 -1.346649 -1.736483 8 1 0 -3.810807 -1.500840 0.233760 9 1 0 -1.609883 -2.519759 -0.285822 10 6 0 0.739048 -1.302299 -0.640559 11 6 0 0.536199 1.684328 -0.176489 12 1 0 -1.984882 2.398043 0.312237 13 1 0 -4.000528 0.970194 0.523814 14 1 0 0.772685 2.064897 0.837793 15 8 0 1.707076 1.087514 -0.730545 16 16 0 2.193175 -0.375027 0.000041 17 8 0 2.096903 -0.390804 1.467158 18 1 0 0.766908 -2.335745 -0.258326 19 1 0 0.348309 2.549662 -0.839809 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1052282 0.7475934 0.6289427 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 343.6040470232 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: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 3\Endo cycloaddition\endo_product_opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.007528 -0.001323 0.000647 Ang= 0.88 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) = -0.764365340091E-01 A.U. after 15 cycles NFock= 14 Conv=0.95D-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 -0.001131688 0.001487278 0.000173637 2 6 0.002354840 -0.000304971 0.000245334 3 6 0.002340153 0.003795172 0.000227360 4 6 -0.000447398 -0.001634861 -0.000562789 5 6 0.000786722 -0.000088753 -0.000234179 6 6 -0.001199395 -0.000998264 0.000200039 7 1 0.000094237 -0.001579727 0.002787845 8 1 0.000112118 0.000111274 -0.000115411 9 1 0.000608557 0.000326423 -0.000125539 10 6 -0.005744284 0.002564384 -0.004486087 11 6 0.003769044 -0.001641241 0.001172843 12 1 0.000315419 -0.000354092 0.000060133 13 1 -0.000050855 -0.000155459 0.000004055 14 1 -0.001033587 0.000330928 -0.001454002 15 8 -0.001597598 0.000542542 -0.009244897 16 16 0.003867704 -0.005445909 0.000488294 17 8 -0.000803726 0.004418558 0.008549704 18 1 -0.001379308 -0.001929667 -0.000022466 19 1 -0.000860956 0.000556384 0.002336126 ------------------------------------------------------------------- Cartesian Forces: Max 0.009244897 RMS 0.002535359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008387803 RMS 0.001614388 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.88D-03 DEPred=-4.10D-03 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 2.60D-01 DXNew= 5.0454D-01 7.7982D-01 Trust test= 1.19D+00 RLast= 2.60D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00682 0.01069 0.01352 0.01560 0.01990 Eigenvalues --- 0.02115 0.02124 0.02136 0.02160 0.02162 Eigenvalues --- 0.02175 0.04264 0.05369 0.05587 0.06878 Eigenvalues --- 0.07121 0.10116 0.10708 0.11619 0.12108 Eigenvalues --- 0.14487 0.15971 0.16000 0.16000 0.16000 Eigenvalues --- 0.18853 0.20702 0.21999 0.22524 0.23217 Eigenvalues --- 0.24332 0.24657 0.29741 0.32435 0.33379 Eigenvalues --- 0.33836 0.33961 0.34202 0.34853 0.35045 Eigenvalues --- 0.35197 0.35235 0.36091 0.39599 0.40841 Eigenvalues --- 0.41914 0.45067 0.46253 0.46393 0.47996 Eigenvalues --- 0.78883 RFO step: Lambda=-1.64562477D-03 EMin= 6.81820959D-03 Quartic linear search produced a step of 0.36441. Iteration 1 RMS(Cart)= 0.02588456 RMS(Int)= 0.00080510 Iteration 2 RMS(Cart)= 0.00078747 RMS(Int)= 0.00037015 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00037015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63841 -0.00125 0.00280 -0.00528 -0.00243 2.63598 R2 2.64631 -0.00207 0.00264 -0.00810 -0.00537 2.64094 R3 2.05662 0.00002 0.00137 -0.00057 0.00080 2.05742 R4 2.65541 0.00170 0.00211 0.00450 0.00657 2.66198 R5 2.05916 -0.00042 0.00144 -0.00230 -0.00086 2.05830 R6 2.66253 -0.00062 0.00231 -0.00399 -0.00158 2.66095 R7 2.80639 0.00532 -0.01951 0.03034 0.01092 2.81732 R8 2.65190 0.00016 0.00211 -0.00019 0.00188 2.65378 R9 2.85082 -0.00044 -0.00765 0.00097 -0.00657 2.84425 R10 2.63897 -0.00145 0.00297 -0.00602 -0.00299 2.63598 R11 2.06027 -0.00031 0.00129 -0.00180 -0.00051 2.05976 R12 2.05625 -0.00010 0.00117 -0.00096 0.00021 2.05646 R13 2.08510 0.00282 0.00460 0.00900 0.01361 2.09871 R14 3.47663 -0.00356 0.00194 -0.01885 -0.01695 3.45967 R15 2.08289 0.00183 0.00476 0.00496 0.00972 2.09261 R16 2.09540 0.00155 0.00528 0.00371 0.00899 2.10440 R17 2.69517 -0.00031 -0.00314 0.00258 -0.00063 2.69454 R18 2.09077 0.00182 0.00799 0.00335 0.01134 2.10212 R19 3.22312 -0.00411 -0.00276 -0.01433 -0.01733 3.20579 R20 2.77857 -0.00839 -0.00977 -0.00934 -0.01911 2.75946 A1 2.09164 0.00054 0.00136 0.00103 0.00242 2.09406 A2 2.09389 -0.00010 -0.00013 0.00064 0.00049 2.09438 A3 2.09766 -0.00044 -0.00123 -0.00166 -0.00291 2.09475 A4 2.10762 0.00009 -0.00288 0.00298 -0.00001 2.10762 A5 2.08981 -0.00062 -0.00052 -0.00533 -0.00581 2.08400 A6 2.08575 0.00053 0.00341 0.00236 0.00581 2.09157 A7 2.08335 -0.00125 0.00197 -0.00654 -0.00452 2.07883 A8 2.06390 0.00105 -0.00654 0.00574 -0.00036 2.06354 A9 2.13574 0.00021 0.00450 0.00076 0.00471 2.14045 A10 2.08503 0.00043 0.00077 0.00177 0.00261 2.08764 A11 2.14844 -0.00002 0.00594 0.00141 0.00681 2.15525 A12 2.04889 -0.00042 -0.00676 -0.00305 -0.00935 2.03954 A13 2.10846 -0.00004 -0.00212 0.00143 -0.00079 2.10767 A14 2.08756 0.00039 0.00261 0.00162 0.00429 2.09185 A15 2.08715 -0.00035 -0.00050 -0.00304 -0.00349 2.08367 A16 2.09023 0.00025 0.00091 -0.00068 0.00028 2.09051 A17 2.09818 -0.00025 -0.00095 -0.00050 -0.00146 2.09672 A18 2.09477 0.00000 0.00003 0.00117 0.00118 2.09595 A19 1.92308 -0.00022 -0.01936 0.00278 -0.01674 1.90634 A20 1.95656 -0.00092 0.00556 0.00583 0.01055 1.96711 A21 1.93756 0.00129 -0.00478 0.01566 0.01087 1.94844 A22 1.85458 0.00043 0.01439 0.00073 0.01540 1.86999 A23 1.87968 -0.00090 -0.00548 -0.01396 -0.02012 1.85956 A24 1.90905 0.00027 0.01108 -0.01265 -0.00140 1.90765 A25 1.92217 0.00010 0.00258 0.00220 0.00461 1.92678 A26 1.98499 -0.00018 -0.00289 0.01181 0.00806 1.99305 A27 1.95170 0.00116 0.00787 0.00071 0.00896 1.96065 A28 1.90062 -0.00064 -0.00690 -0.00645 -0.01303 1.88759 A29 1.89251 0.00053 0.00714 0.00611 0.01284 1.90535 A30 1.80678 -0.00101 -0.00779 -0.01545 -0.02303 1.78375 A31 2.01130 0.00214 0.01855 0.01547 0.03258 2.04389 A32 1.62861 0.00216 0.00896 0.02655 0.03370 1.66231 A33 1.86531 0.00173 -0.00071 0.01523 0.01548 1.88079 A34 2.00198 -0.00517 -0.03394 -0.04703 -0.08082 1.92116 D1 -0.00048 -0.00005 0.00371 -0.00189 0.00179 0.00131 D2 -3.14144 0.00009 0.00159 -0.00135 0.00023 -3.14121 D3 3.14063 -0.00005 0.00222 0.00125 0.00345 -3.13911 D4 -0.00033 0.00009 0.00011 0.00179 0.00189 0.00156 D5 -0.00605 -0.00015 -0.00186 0.00014 -0.00172 -0.00777 D6 3.13930 0.00001 -0.00046 0.00003 -0.00042 3.13888 D7 3.13603 -0.00015 -0.00037 -0.00300 -0.00338 3.13264 D8 -0.00181 0.00001 0.00103 -0.00311 -0.00208 -0.00389 D9 0.00774 0.00029 -0.00317 0.00245 -0.00070 0.00704 D10 -3.11294 0.00029 0.00219 0.00470 0.00683 -3.10611 D11 -3.13448 0.00015 -0.00108 0.00191 0.00086 -3.13362 D12 0.02802 0.00015 0.00429 0.00416 0.00839 0.03641 D13 -0.00844 -0.00034 0.00082 -0.00130 -0.00046 -0.00890 D14 3.08833 -0.00073 -0.00085 0.00208 0.00116 3.08948 D15 3.11135 -0.00033 -0.00482 -0.00359 -0.00841 3.10294 D16 -0.07507 -0.00072 -0.00649 -0.00021 -0.00679 -0.08186 D17 1.56730 -0.00103 -0.02051 -0.03139 -0.05152 1.51579 D18 -2.65436 -0.00122 -0.01140 -0.02496 -0.03667 -2.69103 D19 -0.51350 -0.00059 0.00338 -0.02576 -0.02264 -0.53614 D20 -1.55272 -0.00102 -0.01496 -0.02898 -0.04358 -1.59630 D21 0.50880 -0.00121 -0.00585 -0.02255 -0.02873 0.48007 D22 2.64966 -0.00058 0.00893 -0.02335 -0.01470 2.63496 D23 0.00200 0.00016 0.00095 -0.00037 0.00055 0.00254 D24 3.13838 0.00003 -0.00088 0.00334 0.00242 3.14080 D25 -3.09730 0.00052 0.00225 -0.00367 -0.00136 -3.09866 D26 0.03908 0.00039 0.00041 0.00005 0.00052 0.03959 D27 -1.89195 0.00080 0.00546 -0.00511 0.00072 -1.89123 D28 0.24689 -0.00009 -0.00371 -0.00343 -0.00705 0.23983 D29 2.28575 -0.00070 -0.01011 -0.01482 -0.02497 2.26077 D30 1.20568 0.00044 0.00398 -0.00169 0.00257 1.20825 D31 -2.93866 -0.00045 -0.00519 0.00000 -0.00520 -2.94387 D32 -0.89980 -0.00106 -0.01159 -0.01139 -0.02312 -0.92292 D33 0.00530 0.00010 -0.00045 0.00099 0.00056 0.00586 D34 -3.14004 -0.00006 -0.00185 0.00110 -0.00074 -3.14079 D35 -3.13108 0.00022 0.00139 -0.00273 -0.00132 -3.13241 D36 0.00676 0.00007 -0.00001 -0.00263 -0.00263 0.00413 D37 -0.93425 0.00255 0.02349 0.03754 0.06138 -0.87287 D38 1.10896 -0.00179 -0.00960 0.00049 -0.00895 1.10001 D39 1.16752 0.00203 0.01218 0.04477 0.05703 1.22455 D40 -3.07246 -0.00232 -0.02090 0.00772 -0.01330 -3.08576 D41 -3.09118 0.00134 0.01817 0.02254 0.04095 -3.05024 D42 -1.04798 -0.00300 -0.01491 -0.01450 -0.02939 -1.07736 D43 -0.93353 0.00149 0.02062 0.03271 0.05399 -0.87954 D44 1.21712 0.00101 0.01663 0.03896 0.05575 1.27287 D45 -3.05515 0.00084 0.01782 0.03557 0.05394 -3.00121 D46 1.19985 -0.00128 -0.02727 -0.04378 -0.07211 1.12775 D47 -0.72497 -0.00312 -0.02330 -0.06360 -0.08601 -0.81098 Item Value Threshold Converged? Maximum Force 0.008388 0.000450 NO RMS Force 0.001614 0.000300 NO Maximum Displacement 0.104003 0.001800 NO RMS Displacement 0.026143 0.001200 NO Predicted change in Energy=-1.279132D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.009093 -1.005302 -0.041160 2 6 0 1.715302 -1.513734 0.074380 3 6 0 0.603412 -0.650123 0.121245 4 6 0 0.812043 0.740148 0.041176 5 6 0 2.119357 1.240243 -0.072600 6 6 0 3.213231 0.375509 -0.110234 7 1 0 -0.959240 -1.380399 1.374755 8 1 0 3.859429 -1.684183 -0.078608 9 1 0 1.567044 -2.591479 0.127836 10 6 0 -0.750046 -1.251598 0.291678 11 6 0 -0.305917 1.747572 0.016262 12 1 0 2.285327 2.315668 -0.135609 13 1 0 4.221702 0.774949 -0.197852 14 1 0 -0.400029 2.197892 -0.997867 15 8 0 -1.577190 1.219025 0.387301 16 16 0 -2.082353 -0.199584 -0.393871 17 8 0 -1.863139 -0.084555 -1.832978 18 1 0 -0.809104 -2.259603 -0.162951 19 1 0 -0.161107 2.558390 0.763941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394901 0.000000 3 C 2.437177 1.408660 0.000000 4 C 2.807206 2.428367 1.408116 0.000000 5 C 2.415593 2.787338 2.430874 1.404318 0.000000 6 C 1.397527 2.418080 2.813656 2.433432 1.394899 7 H 4.230033 2.976899 2.132245 3.067995 4.294224 8 H 1.088740 2.156325 3.422115 3.895933 3.402963 9 H 2.150354 1.089207 2.167370 3.417203 3.876509 10 C 3.781874 2.488750 1.490861 2.543604 3.817779 11 C 4.309397 3.837294 2.566485 1.505111 2.479361 12 H 3.400235 3.877286 3.419171 2.164274 1.089979 13 H 2.159690 3.405029 3.901881 3.418205 2.156860 14 H 4.774709 4.404601 3.220325 2.161885 2.849651 15 O 5.115194 4.290268 2.884359 2.461211 3.725106 16 S 5.166857 4.045793 2.771581 3.074067 4.453165 17 O 5.272289 4.299512 3.197299 3.368855 4.551295 18 H 4.020788 2.642967 2.160184 3.415888 4.564315 19 H 4.837174 4.536364 3.360372 2.185272 2.763662 6 7 8 9 10 6 C 0.000000 7 H 4.764233 0.000000 8 H 2.158913 5.042234 0.000000 9 H 3.401415 3.066534 2.474032 0.000000 10 C 4.303088 1.110589 4.644513 2.681610 0.000000 11 C 3.779280 3.472252 5.397783 4.727346 3.044359 12 H 2.150782 5.144834 4.298820 4.966430 4.703344 13 H 1.088230 5.827587 2.488532 4.299548 5.391179 14 H 4.143020 4.329690 5.835968 5.298553 3.699246 15 O 4.889498 2.848497 6.180819 4.947067 2.607161 16 S 5.334265 2.404942 6.132553 4.394479 1.830780 17 O 5.380430 3.575723 6.195515 4.679275 2.667419 18 H 4.808927 1.777662 4.704618 2.416771 1.107362 19 H 4.112822 4.064993 5.905424 5.469213 3.884055 11 12 13 14 15 11 C 0.000000 12 H 2.657131 0.000000 13 H 4.635858 2.475326 0.000000 14 H 1.113598 2.822852 4.901549 0.000000 15 O 1.425891 4.049086 5.845234 2.064602 0.000000 16 S 2.667461 5.046763 6.381947 2.990471 1.696429 17 O 3.033367 5.084476 6.359062 2.836841 2.590507 18 H 4.042619 5.523528 5.875265 4.553427 3.604662 19 H 1.112394 2.617851 4.828532 1.814114 1.985207 16 17 18 19 16 S 0.000000 17 O 1.460244 0.000000 18 H 2.432728 2.937824 0.000000 19 H 3.555015 4.077506 4.948948 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 -2.942910 -0.859901 0.141565 2 6 0 -1.705074 -1.444066 -0.127255 3 6 0 -0.548867 -0.651164 -0.264417 4 6 0 -0.654616 0.745321 -0.118006 5 6 0 -1.906612 1.322094 0.150231 6 6 0 -3.045976 0.527295 0.276266 7 1 0 0.822481 -1.429174 -1.699888 8 1 0 -3.828201 -1.484719 0.247468 9 1 0 -1.635571 -2.526114 -0.230759 10 6 0 0.736242 -1.329740 -0.597126 11 6 0 0.524700 1.678460 -0.179863 12 1 0 -1.992852 2.402573 0.265039 13 1 0 -4.010877 0.985852 0.483477 14 1 0 0.753754 2.082077 0.832426 15 8 0 1.712250 1.085615 -0.700848 16 16 0 2.200005 -0.391407 -0.023817 17 8 0 2.139962 -0.318951 1.433392 18 1 0 0.774781 -2.356415 -0.183961 19 1 0 0.357382 2.525322 -0.881467 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1314288 0.7440494 0.6232694 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 343.5449137671 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: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 3\Endo cycloaddition\endo_product_opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 0.008717 -0.001431 -0.000056 Ang= 1.01 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) = -0.777814742880E-01 A.U. after 17 cycles NFock= 16 Conv=0.46D-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 -0.000556330 -0.001329302 0.000105799 2 6 -0.000604590 0.000666483 0.000202130 3 6 0.001320250 0.000129942 0.000033899 4 6 -0.000263768 -0.001346992 -0.000446593 5 6 0.000631404 -0.000081632 -0.000062228 6 6 0.000159880 0.001273360 -0.000125831 7 1 -0.000225582 -0.000483105 -0.000520243 8 1 0.000007998 -0.000136641 0.000011975 9 1 -0.000288981 0.000379261 -0.000028902 10 6 -0.001252260 0.001083141 -0.000606430 11 6 0.000075889 0.000582355 0.000367636 12 1 -0.000221219 -0.000104742 0.000003842 13 1 0.000057427 0.000087598 0.000020843 14 1 -0.000022880 -0.000341997 0.000664791 15 8 -0.002561594 0.000004773 -0.001928552 16 16 0.003564144 -0.001113783 0.005264235 17 8 -0.000196218 0.000669140 -0.002732616 18 1 0.000072314 0.000954539 0.000137548 19 1 0.000304115 -0.000892398 -0.000361305 ------------------------------------------------------------------- Cartesian Forces: Max 0.005264235 RMS 0.001152585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002716313 RMS 0.000579461 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 Update second derivatives using D2CorX and points 1 2 3 DE= -1.34D-03 DEPred=-1.28D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.31D-01 DXNew= 8.4853D-01 6.9382D-01 Trust test= 1.05D+00 RLast= 2.31D-01 DXMaxT set to 6.94D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00647 0.01024 0.01344 0.01546 0.01802 Eigenvalues --- 0.02115 0.02123 0.02136 0.02160 0.02162 Eigenvalues --- 0.02175 0.04118 0.05258 0.05527 0.06848 Eigenvalues --- 0.07049 0.10197 0.11052 0.11776 0.12210 Eigenvalues --- 0.14981 0.16000 0.16000 0.16000 0.16051 Eigenvalues --- 0.19452 0.20686 0.21999 0.22463 0.23299 Eigenvalues --- 0.24333 0.24734 0.29875 0.32285 0.33595 Eigenvalues --- 0.33961 0.34141 0.34380 0.34858 0.35045 Eigenvalues --- 0.35205 0.35235 0.36080 0.40008 0.40935 Eigenvalues --- 0.42099 0.45119 0.46255 0.46480 0.47982 Eigenvalues --- 0.81760 RFO step: Lambda=-2.16905166D-04 EMin= 6.47413188D-03 Quartic linear search produced a step of 0.10521. Iteration 1 RMS(Cart)= 0.01063357 RMS(Int)= 0.00013166 Iteration 2 RMS(Cart)= 0.00011807 RMS(Int)= 0.00006474 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006474 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63598 -0.00039 -0.00026 -0.00060 -0.00084 2.63514 R2 2.64094 0.00123 -0.00056 0.00347 0.00293 2.64387 R3 2.05742 0.00009 0.00008 0.00040 0.00048 2.05790 R4 2.66198 -0.00144 0.00069 -0.00367 -0.00298 2.65900 R5 2.05830 -0.00034 -0.00009 -0.00086 -0.00095 2.05735 R6 2.66095 -0.00129 -0.00017 -0.00355 -0.00372 2.65723 R7 2.81732 -0.00046 0.00115 -0.00498 -0.00384 2.81348 R8 2.65378 0.00036 0.00020 0.00110 0.00129 2.65507 R9 2.84425 0.00054 -0.00069 0.00128 0.00061 2.84485 R10 2.63598 -0.00011 -0.00032 0.00035 0.00005 2.63602 R11 2.05976 -0.00014 -0.00005 -0.00027 -0.00033 2.05944 R12 2.05646 0.00008 0.00002 0.00037 0.00040 2.05685 R13 2.09871 -0.00041 0.00143 -0.00130 0.00013 2.09884 R14 3.45967 -0.00239 -0.00178 -0.01012 -0.01191 3.44776 R15 2.09261 -0.00093 0.00102 -0.00280 -0.00178 2.09083 R16 2.10440 -0.00074 0.00095 -0.00217 -0.00122 2.10317 R17 2.69454 0.00046 -0.00007 0.00160 0.00155 2.69609 R18 2.10212 -0.00085 0.00119 -0.00227 -0.00108 2.10104 R19 3.20579 -0.00181 -0.00182 -0.00472 -0.00657 3.19922 R20 2.75946 0.00272 -0.00201 0.00324 0.00123 2.76069 A1 2.09406 -0.00029 0.00026 -0.00110 -0.00084 2.09322 A2 2.09438 0.00004 0.00005 -0.00017 -0.00013 2.09425 A3 2.09475 0.00025 -0.00031 0.00127 0.00096 2.09571 A4 2.10762 0.00023 0.00000 0.00053 0.00051 2.10812 A5 2.08400 0.00023 -0.00061 0.00209 0.00149 2.08550 A6 2.09157 -0.00046 0.00061 -0.00263 -0.00200 2.08957 A7 2.07883 0.00060 -0.00048 0.00236 0.00191 2.08074 A8 2.06354 -0.00045 -0.00004 -0.00280 -0.00273 2.06080 A9 2.14045 -0.00014 0.00050 0.00054 0.00090 2.14135 A10 2.08764 -0.00008 0.00027 -0.00106 -0.00078 2.08686 A11 2.15525 -0.00017 0.00072 0.00154 0.00216 2.15740 A12 2.03954 0.00025 -0.00098 -0.00036 -0.00125 2.03829 A13 2.10767 -0.00005 -0.00008 0.00040 0.00030 2.10796 A14 2.09185 -0.00018 0.00045 -0.00159 -0.00113 2.09072 A15 2.08367 0.00023 -0.00037 0.00119 0.00084 2.08450 A16 2.09051 -0.00042 0.00003 -0.00114 -0.00110 2.08941 A17 2.09672 0.00027 -0.00015 0.00099 0.00083 2.09755 A18 2.09595 0.00015 0.00012 0.00016 0.00028 2.09623 A19 1.90634 0.00051 -0.00176 0.00427 0.00244 1.90878 A20 1.96711 0.00012 0.00111 0.00441 0.00539 1.97250 A21 1.94844 -0.00031 0.00114 -0.00532 -0.00409 1.94435 A22 1.86999 -0.00023 0.00162 0.00201 0.00365 1.87363 A23 1.85956 -0.00011 -0.00212 -0.00224 -0.00436 1.85520 A24 1.90765 0.00001 -0.00015 -0.00316 -0.00328 1.90437 A25 1.92678 -0.00022 0.00049 -0.00172 -0.00124 1.92555 A26 1.99305 0.00033 0.00085 0.00636 0.00710 2.00015 A27 1.96065 -0.00032 0.00094 -0.00434 -0.00335 1.95731 A28 1.88759 -0.00008 -0.00137 -0.00256 -0.00392 1.88367 A29 1.90535 0.00024 0.00135 0.00123 0.00255 1.90790 A30 1.78375 0.00008 -0.00242 0.00117 -0.00119 1.78256 A31 2.04389 -0.00098 0.00343 -0.00001 0.00307 2.04695 A32 1.66231 0.00100 0.00355 0.01361 0.01691 1.67922 A33 1.88079 0.00059 0.00163 0.00640 0.00819 1.88898 A34 1.92116 -0.00038 -0.00850 -0.00207 -0.01071 1.91045 D1 0.00131 -0.00004 0.00019 -0.00046 -0.00027 0.00104 D2 -3.14121 -0.00007 0.00002 -0.00186 -0.00182 3.14015 D3 -3.13911 -0.00001 0.00036 -0.00012 0.00024 -3.13887 D4 0.00156 -0.00004 0.00020 -0.00151 -0.00131 0.00024 D5 -0.00777 0.00002 -0.00018 0.00053 0.00035 -0.00743 D6 3.13888 0.00001 -0.00004 -0.00051 -0.00056 3.13832 D7 3.13264 -0.00002 -0.00036 0.00019 -0.00017 3.13248 D8 -0.00389 -0.00002 -0.00022 -0.00085 -0.00107 -0.00496 D9 0.00704 0.00003 -0.00007 0.00037 0.00030 0.00734 D10 -3.10611 -0.00014 0.00072 -0.00368 -0.00294 -3.10905 D11 -3.13362 0.00006 0.00009 0.00177 0.00185 -3.13176 D12 0.03641 -0.00011 0.00088 -0.00228 -0.00138 0.03503 D13 -0.00890 0.00001 -0.00005 -0.00033 -0.00038 -0.00928 D14 3.08948 -0.00004 0.00012 0.00322 0.00334 3.09282 D15 3.10294 0.00018 -0.00089 0.00386 0.00295 3.10589 D16 -0.08186 0.00013 -0.00071 0.00741 0.00667 -0.07519 D17 1.51579 -0.00021 -0.00542 -0.01799 -0.02339 1.49240 D18 -2.69103 -0.00007 -0.00386 -0.00982 -0.01370 -2.70473 D19 -0.53614 -0.00021 -0.00238 -0.01472 -0.01711 -0.55324 D20 -1.59630 -0.00040 -0.00459 -0.02222 -0.02676 -1.62306 D21 0.48007 -0.00026 -0.00302 -0.01405 -0.01707 0.46300 D22 2.63496 -0.00040 -0.00155 -0.01896 -0.02048 2.61449 D23 0.00254 -0.00004 0.00006 0.00038 0.00045 0.00299 D24 3.14080 -0.00003 0.00025 0.00053 0.00078 3.14158 D25 -3.09866 0.00002 -0.00014 -0.00298 -0.00311 -3.10177 D26 0.03959 0.00003 0.00005 -0.00283 -0.00277 0.03682 D27 -1.89123 0.00012 0.00008 -0.00667 -0.00658 -1.89781 D28 0.23983 0.00009 -0.00074 -0.00675 -0.00755 0.23229 D29 2.26077 0.00020 -0.00263 -0.00399 -0.00664 2.25413 D30 1.20825 0.00007 0.00027 -0.00323 -0.00294 1.20531 D31 -2.94387 0.00004 -0.00055 -0.00332 -0.00391 -2.94778 D32 -0.92292 0.00014 -0.00243 -0.00055 -0.00301 -0.92593 D33 0.00586 0.00002 0.00006 -0.00050 -0.00044 0.00542 D34 -3.14079 0.00003 -0.00008 0.00055 0.00047 -3.14032 D35 -3.13241 0.00001 -0.00014 -0.00064 -0.00077 -3.13318 D36 0.00413 0.00002 -0.00028 0.00041 0.00013 0.00426 D37 -0.87287 -0.00041 0.00646 0.01471 0.02127 -0.85160 D38 1.10001 -0.00029 -0.00094 0.01926 0.01840 1.11841 D39 1.22455 0.00015 0.00600 0.02398 0.03003 1.25458 D40 -3.08576 0.00026 -0.00140 0.02853 0.02717 -3.05860 D41 -3.05024 -0.00009 0.00431 0.02083 0.02519 -3.02504 D42 -1.07736 0.00002 -0.00309 0.02538 0.02233 -1.05503 D43 -0.87954 0.00057 0.00568 0.02018 0.02594 -0.85360 D44 1.27287 0.00045 0.00587 0.02040 0.02626 1.29912 D45 -3.00121 0.00073 0.00568 0.02132 0.02704 -2.97416 D46 1.12775 -0.00038 -0.00759 -0.02313 -0.03082 1.09692 D47 -0.81098 -0.00136 -0.00905 -0.03543 -0.04429 -0.85527 Item Value Threshold Converged? Maximum Force 0.002716 0.000450 NO RMS Force 0.000579 0.000300 NO Maximum Displacement 0.057908 0.001800 NO RMS Displacement 0.010635 0.001200 NO Predicted change in Energy=-1.254381D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.009706 -1.006086 -0.035265 2 6 0 1.715415 -1.512207 0.079426 3 6 0 0.605460 -0.648444 0.121723 4 6 0 0.812503 0.739847 0.037865 5 6 0 2.120535 1.240184 -0.075031 6 6 0 3.214949 0.375919 -0.108418 7 1 0 -0.950885 -1.403608 1.368434 8 1 0 3.859255 -1.686535 -0.069385 9 1 0 1.563912 -2.588912 0.134441 10 6 0 -0.745679 -1.251378 0.287567 11 6 0 -0.304403 1.748900 0.012199 12 1 0 2.285144 2.315510 -0.140280 13 1 0 4.223696 0.775476 -0.194933 14 1 0 -0.394099 2.200607 -1.001003 15 8 0 -1.582425 1.229607 0.376199 16 16 0 -2.081707 -0.201806 -0.377369 17 8 0 -1.893782 -0.082871 -1.821235 18 1 0 -0.802198 -2.251161 -0.182972 19 1 0 -0.157581 2.555793 0.762878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394454 0.000000 3 C 2.435765 1.407080 0.000000 4 C 2.807371 2.426670 1.406148 0.000000 5 C 2.416183 2.786331 2.429214 1.405002 0.000000 6 C 1.399076 2.418452 2.812777 2.434253 1.394923 7 H 4.220744 2.963527 2.132316 3.078043 4.301959 8 H 1.088994 2.156058 3.420722 3.896349 3.404243 9 H 2.150456 1.088702 2.164303 3.413880 3.875008 10 C 3.777209 2.483614 1.488829 2.540720 3.815042 11 C 4.309933 3.836536 2.566536 1.505432 2.479259 12 H 3.401326 3.876117 3.416871 2.164052 1.089807 13 H 2.161765 3.405912 3.901211 3.419313 2.157224 14 H 4.775084 4.404812 3.221293 2.160777 2.846615 15 O 5.123993 4.298997 2.894595 2.467796 3.730367 16 S 5.165887 4.042765 2.769377 3.071739 4.453042 17 O 5.299643 4.322247 3.215770 3.384834 4.573232 18 H 4.012810 2.636907 2.154772 3.406194 4.554505 19 H 4.832776 4.530325 3.355659 2.182743 2.760929 6 7 8 9 10 6 C 0.000000 7 H 4.764660 0.000000 8 H 2.161105 5.028402 0.000000 9 H 3.402224 3.041692 2.474759 0.000000 10 C 4.300172 1.110656 4.639202 2.673323 0.000000 11 C 3.779611 3.492223 5.398604 4.724633 3.045032 12 H 2.151178 5.155574 4.301072 4.964776 4.700173 13 H 1.088439 5.828277 2.492003 4.301400 5.388472 14 H 4.141427 4.349093 5.836849 5.297408 3.701381 15 O 4.896778 2.883955 6.189856 4.953683 2.619788 16 S 5.334854 2.402273 6.131420 4.387569 1.824475 17 O 5.407714 3.578742 6.223999 4.696867 2.670318 18 H 4.800477 1.774068 4.696898 2.411079 1.106422 19 H 4.109132 4.083245 5.901270 5.461361 3.881537 11 12 13 14 15 11 C 0.000000 12 H 2.655192 0.000000 13 H 4.636177 2.476424 0.000000 14 H 1.112952 2.816449 4.899467 0.000000 15 O 1.426711 4.050188 5.851792 2.061952 0.000000 16 S 2.667551 5.046035 6.383296 3.001421 1.692954 17 O 3.040230 5.103064 6.387892 2.852386 2.578423 18 H 4.035639 5.512530 5.866880 4.544663 3.610703 19 H 1.111824 2.615404 4.825196 1.814765 1.984558 16 17 18 19 16 S 0.000000 17 O 1.460894 0.000000 18 H 2.423797 2.928642 0.000000 19 H 3.550602 4.081003 4.941354 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 -2.946356 -0.859589 0.141080 2 6 0 -1.707893 -1.443026 -0.124092 3 6 0 -0.552784 -0.650982 -0.259232 4 6 0 -0.656242 0.743906 -0.114886 5 6 0 -1.908914 1.322515 0.149791 6 6 0 -3.049560 0.529290 0.274418 7 1 0 0.811589 -1.459863 -1.684354 8 1 0 -3.831584 -1.485155 0.245706 9 1 0 -1.635617 -2.524619 -0.225120 10 6 0 0.730280 -1.332813 -0.583989 11 6 0 0.522578 1.678028 -0.179116 12 1 0 -1.993227 2.403211 0.262339 13 1 0 -4.014750 0.989192 0.478374 14 1 0 0.747019 2.087291 0.831226 15 8 0 1.718155 1.091232 -0.690749 16 16 0 2.195561 -0.394685 -0.034830 17 8 0 2.166809 -0.314669 1.423588 18 1 0 0.767972 -2.350042 -0.150406 19 1 0 0.353259 2.518466 -0.887033 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1371916 0.7426646 0.6213066 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 343.4723300625 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: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 3\Endo cycloaddition\endo_product_opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000706 -0.000864 0.000149 Ang= 0.13 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) = -0.779330800826E-01 A.U. after 15 cycles NFock= 14 Conv=0.90D-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 -0.000059373 -0.000243810 0.000003397 2 6 0.000991409 -0.000197810 0.000037540 3 6 0.000753731 0.000661182 -0.000021926 4 6 -0.000219787 0.000062319 -0.000183828 5 6 0.000758772 -0.000311675 -0.000074143 6 6 -0.000306491 0.000372079 -0.000000389 7 1 -0.000269995 -0.000198252 -0.000337215 8 1 -0.000052678 0.000105977 0.000022987 9 1 -0.000051937 -0.000051349 0.000046835 10 6 -0.001183710 0.000343506 0.000012984 11 6 -0.000028131 0.000558731 0.000305529 12 1 -0.000109668 -0.000028901 -0.000028376 13 1 -0.000108616 -0.000075551 0.000006736 14 1 -0.000031946 -0.000100188 0.000374364 15 8 -0.000825635 -0.000360174 -0.000691952 16 16 0.000265731 0.000295838 0.003370344 17 8 0.000324463 -0.000228303 -0.002362917 18 1 -0.000114783 -0.000108710 -0.000218451 19 1 0.000268641 -0.000494909 -0.000261520 ------------------------------------------------------------------- Cartesian Forces: Max 0.003370344 RMS 0.000654961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002358526 RMS 0.000336370 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= -1.52D-04 DEPred=-1.25D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 1.11D-01 DXNew= 1.1669D+00 3.3190D-01 Trust test= 1.21D+00 RLast= 1.11D-01 DXMaxT set to 6.94D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00537 0.00871 0.01340 0.01507 0.01745 Eigenvalues --- 0.02115 0.02125 0.02136 0.02160 0.02161 Eigenvalues --- 0.02175 0.04092 0.05391 0.05679 0.06941 Eigenvalues --- 0.07050 0.10281 0.11019 0.11943 0.12258 Eigenvalues --- 0.15516 0.15986 0.16000 0.16000 0.16086 Eigenvalues --- 0.19500 0.20997 0.22001 0.22370 0.22891 Eigenvalues --- 0.24458 0.24819 0.29907 0.32135 0.33445 Eigenvalues --- 0.33866 0.34104 0.34361 0.34967 0.35103 Eigenvalues --- 0.35208 0.35235 0.36272 0.39571 0.41212 Eigenvalues --- 0.43320 0.45975 0.46276 0.46967 0.48572 Eigenvalues --- 0.80461 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.04804500D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.32114 -0.32114 Iteration 1 RMS(Cart)= 0.00956450 RMS(Int)= 0.00007221 Iteration 2 RMS(Cart)= 0.00007019 RMS(Int)= 0.00003102 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63514 -0.00021 -0.00027 -0.00032 -0.00058 2.63455 R2 2.64387 0.00006 0.00094 -0.00016 0.00079 2.64466 R3 2.05790 -0.00011 0.00015 -0.00036 -0.00020 2.05770 R4 2.65900 0.00078 -0.00096 0.00281 0.00185 2.66084 R5 2.05735 0.00006 -0.00031 0.00041 0.00011 2.05746 R6 2.65723 -0.00011 -0.00119 0.00029 -0.00091 2.65632 R7 2.81348 0.00129 -0.00123 0.00460 0.00336 2.81684 R8 2.65507 0.00026 0.00041 0.00075 0.00116 2.65623 R9 2.84485 0.00018 0.00019 -0.00011 0.00010 2.84496 R10 2.63602 -0.00040 0.00002 -0.00107 -0.00104 2.63498 R11 2.05944 -0.00004 -0.00010 -0.00004 -0.00015 2.05929 R12 2.05685 -0.00013 0.00013 -0.00044 -0.00031 2.05654 R13 2.09884 -0.00025 0.00004 -0.00068 -0.00063 2.09820 R14 3.44776 -0.00055 -0.00383 -0.00139 -0.00522 3.44253 R15 2.09083 0.00020 -0.00057 0.00122 0.00065 2.09148 R16 2.10317 -0.00038 -0.00039 -0.00099 -0.00138 2.10180 R17 2.69609 0.00038 0.00050 0.00070 0.00121 2.69730 R18 2.10104 -0.00050 -0.00035 -0.00125 -0.00160 2.09944 R19 3.19922 -0.00061 -0.00211 -0.00147 -0.00358 3.19564 R20 2.76069 0.00236 0.00039 0.00295 0.00335 2.76404 A1 2.09322 -0.00004 -0.00027 -0.00021 -0.00047 2.09275 A2 2.09425 0.00007 -0.00004 0.00059 0.00055 2.09480 A3 2.09571 -0.00003 0.00031 -0.00038 -0.00008 2.09563 A4 2.10812 -0.00005 0.00016 0.00004 0.00019 2.10831 A5 2.08550 0.00007 0.00048 0.00006 0.00054 2.08604 A6 2.08957 -0.00003 -0.00064 -0.00010 -0.00074 2.08883 A7 2.08074 -0.00006 0.00061 -0.00046 0.00017 2.08092 A8 2.06080 0.00047 -0.00088 0.00089 0.00008 2.06088 A9 2.14135 -0.00041 0.00029 -0.00040 -0.00019 2.14115 A10 2.08686 -0.00012 -0.00025 -0.00048 -0.00073 2.08613 A11 2.15740 -0.00002 0.00069 0.00110 0.00174 2.15914 A12 2.03829 0.00014 -0.00040 -0.00051 -0.00087 2.03742 A13 2.10796 0.00013 0.00010 0.00062 0.00070 2.10867 A14 2.09072 -0.00017 -0.00036 -0.00095 -0.00131 2.08941 A15 2.08450 0.00004 0.00027 0.00033 0.00060 2.08511 A16 2.08941 0.00013 -0.00035 0.00051 0.00016 2.08957 A17 2.09755 -0.00010 0.00027 -0.00056 -0.00030 2.09725 A18 2.09623 -0.00004 0.00009 0.00005 0.00014 2.09637 A19 1.90878 0.00018 0.00078 0.00266 0.00341 1.91219 A20 1.97250 0.00020 0.00173 0.00345 0.00510 1.97760 A21 1.94435 0.00004 -0.00131 -0.00124 -0.00249 1.94186 A22 1.87363 -0.00026 0.00117 -0.00126 -0.00010 1.87354 A23 1.85520 -0.00004 -0.00140 -0.00151 -0.00292 1.85228 A24 1.90437 -0.00015 -0.00105 -0.00238 -0.00340 1.90097 A25 1.92555 -0.00004 -0.00040 0.00059 0.00020 1.92575 A26 2.00015 0.00027 0.00228 0.00211 0.00434 2.00448 A27 1.95731 -0.00032 -0.00107 -0.00343 -0.00448 1.95282 A28 1.88367 -0.00016 -0.00126 -0.00094 -0.00219 1.88148 A29 1.90790 0.00009 0.00082 0.00030 0.00111 1.90901 A30 1.78256 0.00019 -0.00038 0.00141 0.00107 1.78363 A31 2.04695 -0.00001 0.00098 0.00385 0.00466 2.05162 A32 1.67922 0.00021 0.00543 0.00451 0.00981 1.68903 A33 1.88898 -0.00049 0.00263 -0.00419 -0.00154 1.88744 A34 1.91045 0.00023 -0.00344 0.00288 -0.00060 1.90985 D1 0.00104 -0.00001 -0.00009 -0.00024 -0.00032 0.00072 D2 3.14015 0.00000 -0.00059 -0.00028 -0.00086 3.13929 D3 -3.13887 -0.00001 0.00008 -0.00018 -0.00011 -3.13897 D4 0.00024 0.00000 -0.00042 -0.00022 -0.00064 -0.00040 D5 -0.00743 0.00003 0.00011 0.00153 0.00163 -0.00579 D6 3.13832 0.00001 -0.00018 0.00058 0.00040 3.13872 D7 3.13248 0.00002 -0.00005 0.00147 0.00142 3.13389 D8 -0.00496 0.00001 -0.00034 0.00053 0.00018 -0.00478 D9 0.00734 -0.00003 0.00010 -0.00201 -0.00192 0.00542 D10 -3.10905 -0.00003 -0.00094 -0.00346 -0.00438 -3.11343 D11 -3.13176 -0.00004 0.00060 -0.00197 -0.00138 -3.13315 D12 0.03503 -0.00004 -0.00044 -0.00342 -0.00385 0.03119 D13 -0.00928 0.00005 -0.00012 0.00296 0.00283 -0.00645 D14 3.09282 0.00007 0.00107 0.00640 0.00747 3.10029 D15 3.10589 0.00007 0.00095 0.00449 0.00542 3.11131 D16 -0.07519 0.00008 0.00214 0.00793 0.01005 -0.06514 D17 1.49240 -0.00002 -0.00751 -0.01292 -0.02043 1.47197 D18 -2.70473 -0.00009 -0.00440 -0.01046 -0.01487 -2.71960 D19 -0.55324 -0.00012 -0.00549 -0.01197 -0.01747 -0.57071 D20 -1.62306 -0.00003 -0.00859 -0.01441 -0.02299 -1.64605 D21 0.46300 -0.00010 -0.00548 -0.01196 -0.01743 0.44557 D22 2.61449 -0.00012 -0.00658 -0.01347 -0.02003 2.59446 D23 0.00299 -0.00003 0.00014 -0.00170 -0.00155 0.00144 D24 3.14158 -0.00003 0.00025 -0.00113 -0.00088 3.14070 D25 -3.10177 -0.00004 -0.00100 -0.00494 -0.00593 -3.10770 D26 0.03682 -0.00004 -0.00089 -0.00437 -0.00525 0.03157 D27 -1.89781 -0.00005 -0.00211 -0.00593 -0.00804 -1.90586 D28 0.23229 -0.00010 -0.00242 -0.00518 -0.00763 0.22465 D29 2.25413 0.00009 -0.00213 -0.00436 -0.00651 2.24762 D30 1.20531 -0.00004 -0.00095 -0.00259 -0.00353 1.20178 D31 -2.94778 -0.00009 -0.00126 -0.00183 -0.00312 -2.95090 D32 -0.92593 0.00010 -0.00097 -0.00101 -0.00200 -0.92793 D33 0.00542 0.00000 -0.00014 -0.00055 -0.00069 0.00473 D34 -3.14032 0.00001 0.00015 0.00039 0.00054 -3.13978 D35 -3.13318 -0.00001 -0.00025 -0.00112 -0.00136 -3.13454 D36 0.00426 0.00001 0.00004 -0.00018 -0.00013 0.00413 D37 -0.85160 -0.00001 0.00683 0.01198 0.01887 -0.83272 D38 1.11841 0.00020 0.00591 0.01585 0.02179 1.14020 D39 1.25458 0.00017 0.00964 0.01656 0.02624 1.28082 D40 -3.05860 0.00038 0.00872 0.02043 0.02915 -3.02944 D41 -3.02504 -0.00009 0.00809 0.01293 0.02106 -3.00398 D42 -1.05503 0.00012 0.00717 0.01679 0.02398 -1.03106 D43 -0.85360 0.00022 0.00833 0.00783 0.01619 -0.83741 D44 1.29912 0.00022 0.00843 0.00935 0.01777 1.31689 D45 -2.97416 0.00034 0.00868 0.00996 0.01864 -2.95552 D46 1.09692 -0.00023 -0.00990 -0.01094 -0.02087 1.07605 D47 -0.85527 0.00016 -0.01422 -0.00902 -0.02321 -0.87848 Item Value Threshold Converged? Maximum Force 0.002359 0.000450 NO RMS Force 0.000336 0.000300 NO Maximum Displacement 0.047692 0.001800 NO RMS Displacement 0.009566 0.001200 NO Predicted change in Energy=-3.955774D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.012380 -1.005613 -0.029080 2 6 0 1.718331 -1.511550 0.085399 3 6 0 0.607064 -0.647607 0.121637 4 6 0 0.813388 0.740084 0.034227 5 6 0 2.122153 1.240019 -0.079616 6 6 0 3.216665 0.376610 -0.108537 7 1 0 -0.951146 -1.423576 1.359703 8 1 0 3.862525 -1.685371 -0.058383 9 1 0 1.566464 -2.588040 0.144587 10 6 0 -0.746240 -1.251541 0.282099 11 6 0 -0.302111 1.750837 0.011206 12 1 0 2.285574 2.315226 -0.148427 13 1 0 4.225192 0.776225 -0.195296 14 1 0 -0.390048 2.206514 -0.999568 15 8 0 -1.584271 1.237394 0.371438 16 16 0 -2.086060 -0.200104 -0.364422 17 8 0 -1.919020 -0.089030 -1.813266 18 1 0 -0.802882 -2.244266 -0.203926 19 1 0 -0.150143 2.552627 0.765070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394145 0.000000 3 C 2.436479 1.408057 0.000000 4 C 2.808386 2.427220 1.405666 0.000000 5 C 2.416179 2.785936 2.428813 1.405618 0.000000 6 C 1.399494 2.418215 2.812831 2.434797 1.394371 7 H 4.220539 2.959341 2.136107 3.090614 4.314111 8 H 1.088887 2.156027 3.421606 3.897261 3.404006 9 H 2.150560 1.088760 2.164776 3.414047 3.874674 10 C 3.779489 2.486042 1.490609 2.541742 3.816594 11 C 4.311089 3.838080 2.567359 1.505486 2.479161 12 H 3.401539 3.875649 3.415950 2.163739 1.089730 13 H 2.161824 3.405445 3.901101 3.419706 2.156678 14 H 4.778716 4.409809 3.224490 2.160418 2.844570 15 O 5.130370 4.306471 2.901306 2.471800 3.733770 16 S 5.172562 4.049151 2.772982 3.074032 4.456919 17 O 5.323735 4.342673 3.230628 3.400987 4.593799 18 H 4.015104 2.641419 2.154822 3.402262 4.550992 19 H 4.826313 4.524453 3.350950 2.178952 2.756766 6 7 8 9 10 6 C 0.000000 7 H 4.771483 0.000000 8 H 2.161346 5.025031 0.000000 9 H 3.402408 3.028341 2.475460 0.000000 10 C 4.302102 1.110320 4.641642 2.674647 0.000000 11 C 3.779501 3.509500 5.399682 4.726016 3.047115 12 H 2.150990 5.170054 4.301124 4.964373 4.700966 13 H 1.088276 5.835377 2.491933 4.301468 5.390257 14 H 4.141360 4.365609 5.840974 5.303280 3.705090 15 O 4.901052 2.908311 6.196361 4.961103 2.627751 16 S 5.340128 2.399483 6.138839 4.393434 1.821711 17 O 5.431223 3.575685 6.249334 4.714535 2.667846 18 H 4.799463 1.772131 4.701017 2.419389 1.106766 19 H 4.102881 4.099437 5.894082 5.455107 3.880759 11 12 13 14 15 11 C 0.000000 12 H 2.653325 0.000000 13 H 4.635621 2.476457 0.000000 14 H 1.112222 2.809842 4.898266 0.000000 15 O 1.427349 4.050640 5.855230 2.060345 0.000000 16 S 2.670158 5.048240 6.388562 3.011922 1.691059 17 O 3.054211 5.121596 6.412318 2.875653 2.577671 18 H 4.032109 5.507323 5.865574 4.540145 3.614356 19 H 1.110977 2.612193 4.818865 1.814193 1.985323 16 17 18 19 16 S 0.000000 17 O 1.462665 0.000000 18 H 2.418864 2.912178 0.000000 19 H 3.549796 4.093299 4.937125 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 -2.951302 -0.860202 0.137873 2 6 0 -1.712682 -1.443499 -0.125236 3 6 0 -0.555864 -0.651388 -0.255450 4 6 0 -0.658892 0.742984 -0.110499 5 6 0 -1.912583 1.321253 0.153369 6 6 0 -3.053493 0.528848 0.274562 7 1 0 0.810928 -1.483738 -1.670381 8 1 0 -3.837389 -1.485011 0.238569 9 1 0 -1.639995 -2.524934 -0.228251 10 6 0 0.730268 -1.334686 -0.573071 11 6 0 0.518049 1.679300 -0.178401 12 1 0 -1.995830 2.401827 0.267131 13 1 0 -4.018719 0.988822 0.477311 14 1 0 0.740065 2.094813 0.829118 15 8 0 1.719008 1.097390 -0.684764 16 16 0 2.196888 -0.392677 -0.043660 17 8 0 2.188044 -0.319103 1.417126 18 1 0 0.770311 -2.344513 -0.121876 19 1 0 0.343008 2.513605 -0.890839 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1398812 0.7402840 0.6189008 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 343.2884702697 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: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 3\Endo cycloaddition\endo_product_opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000231 -0.000655 -0.000248 Ang= -0.08 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) = -0.779827358721E-01 A.U. after 14 cycles NFock= 13 Conv=0.96D-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 -0.000265372 -0.000126430 0.000002427 2 6 0.000330760 0.000072608 0.000016956 3 6 -0.000051813 0.000124676 0.000068232 4 6 -0.000280913 -0.000320299 -0.000000295 5 6 0.000388167 -0.000196000 -0.000038032 6 6 -0.000264168 0.000189817 0.000056978 7 1 0.000048181 -0.000015204 -0.000152398 8 1 -0.000028065 0.000073702 0.000019769 9 1 -0.000043186 -0.000002517 0.000051488 10 6 0.000371612 0.000218822 0.000161298 11 6 -0.000116611 0.000127737 0.000102203 12 1 -0.000025186 0.000037711 -0.000048622 13 1 -0.000009420 -0.000047333 -0.000031907 14 1 -0.000071696 0.000040538 0.000071212 15 8 0.000121184 -0.000567947 -0.000272187 16 16 -0.000447004 0.001078209 0.001177538 17 8 0.000252648 -0.000414991 -0.000919231 18 1 0.000055929 -0.000225292 -0.000289159 19 1 0.000034954 -0.000047809 0.000023730 ------------------------------------------------------------------- Cartesian Forces: Max 0.001177538 RMS 0.000307712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000907884 RMS 0.000161123 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 2 3 4 5 DE= -4.97D-05 DEPred=-3.96D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 9.10D-02 DXNew= 1.1669D+00 2.7300D-01 Trust test= 1.26D+00 RLast= 9.10D-02 DXMaxT set to 6.94D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00388 0.00813 0.01338 0.01501 0.01822 Eigenvalues --- 0.02115 0.02129 0.02136 0.02160 0.02161 Eigenvalues --- 0.02175 0.04137 0.05406 0.05653 0.06849 Eigenvalues --- 0.07073 0.10333 0.11082 0.11547 0.12318 Eigenvalues --- 0.15744 0.15973 0.16000 0.16008 0.16417 Eigenvalues --- 0.19439 0.21275 0.22000 0.22438 0.23242 Eigenvalues --- 0.24535 0.25119 0.29936 0.31547 0.33382 Eigenvalues --- 0.33818 0.34092 0.34848 0.34980 0.35140 Eigenvalues --- 0.35234 0.35385 0.37388 0.40316 0.41323 Eigenvalues --- 0.43732 0.45895 0.46240 0.47241 0.49455 Eigenvalues --- 0.76585 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-5.74481395D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.39070 -0.40770 0.01699 Iteration 1 RMS(Cart)= 0.00679327 RMS(Int)= 0.00003203 Iteration 2 RMS(Cart)= 0.00003258 RMS(Int)= 0.00001227 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63455 -0.00032 -0.00021 -0.00095 -0.00116 2.63339 R2 2.64466 -0.00003 0.00026 0.00000 0.00026 2.64492 R3 2.05770 -0.00007 -0.00009 -0.00018 -0.00027 2.05743 R4 2.66084 -0.00001 0.00077 -0.00070 0.00007 2.66091 R5 2.05746 0.00001 0.00006 -0.00011 -0.00005 2.05741 R6 2.65632 -0.00028 -0.00029 -0.00097 -0.00126 2.65506 R7 2.81684 -0.00028 0.00138 -0.00164 -0.00027 2.81657 R8 2.65623 0.00011 0.00043 0.00025 0.00068 2.65691 R9 2.84496 0.00001 0.00003 0.00000 0.00004 2.84500 R10 2.63498 -0.00031 -0.00041 -0.00076 -0.00116 2.63381 R11 2.05929 0.00004 -0.00005 0.00011 0.00006 2.05935 R12 2.05654 -0.00002 -0.00013 0.00000 -0.00013 2.05642 R13 2.09820 -0.00015 -0.00025 -0.00052 -0.00077 2.09743 R14 3.44253 0.00024 -0.00184 0.00107 -0.00078 3.44176 R15 2.09148 0.00033 0.00028 0.00087 0.00116 2.09264 R16 2.10180 -0.00004 -0.00052 -0.00012 -0.00064 2.10115 R17 2.69730 -0.00017 0.00045 -0.00081 -0.00036 2.69694 R18 2.09944 -0.00001 -0.00061 0.00001 -0.00060 2.09885 R19 3.19564 -0.00050 -0.00129 -0.00202 -0.00331 3.19233 R20 2.76404 0.00091 0.00129 0.00112 0.00241 2.76644 A1 2.09275 0.00002 -0.00017 0.00002 -0.00015 2.09260 A2 2.09480 0.00003 0.00022 0.00019 0.00041 2.09521 A3 2.09563 -0.00005 -0.00005 -0.00021 -0.00026 2.09538 A4 2.10831 -0.00004 0.00007 0.00000 0.00006 2.10837 A5 2.08604 0.00007 0.00019 0.00049 0.00068 2.08672 A6 2.08883 -0.00002 -0.00025 -0.00049 -0.00074 2.08809 A7 2.08092 0.00008 0.00003 0.00033 0.00037 2.08128 A8 2.06088 0.00002 0.00008 -0.00095 -0.00085 2.06003 A9 2.14115 -0.00010 -0.00009 0.00065 0.00053 2.14168 A10 2.08613 -0.00007 -0.00027 -0.00021 -0.00049 2.08564 A11 2.15914 0.00006 0.00064 0.00055 0.00116 2.16031 A12 2.03742 0.00000 -0.00032 -0.00029 -0.00059 2.03683 A13 2.10867 -0.00002 0.00027 -0.00007 0.00020 2.10887 A14 2.08941 -0.00002 -0.00049 -0.00016 -0.00065 2.08876 A15 2.08511 0.00004 0.00022 0.00023 0.00045 2.08556 A16 2.08957 0.00004 0.00008 -0.00005 0.00003 2.08960 A17 2.09725 -0.00006 -0.00013 -0.00023 -0.00037 2.09688 A18 2.09637 0.00002 0.00005 0.00029 0.00034 2.09670 A19 1.91219 -0.00010 0.00129 0.00032 0.00161 1.91380 A20 1.97760 0.00010 0.00190 0.00091 0.00275 1.98035 A21 1.94186 -0.00003 -0.00090 -0.00193 -0.00281 1.93904 A22 1.87354 0.00000 -0.00010 0.00090 0.00079 1.87433 A23 1.85228 0.00006 -0.00107 0.00080 -0.00027 1.85201 A24 1.90097 -0.00003 -0.00127 -0.00089 -0.00214 1.89883 A25 1.92575 0.00009 0.00010 0.00129 0.00140 1.92714 A26 2.00448 -0.00002 0.00157 -0.00052 0.00102 2.00551 A27 1.95282 -0.00004 -0.00169 -0.00048 -0.00216 1.95066 A28 1.88148 -0.00011 -0.00079 -0.00024 -0.00102 1.88046 A29 1.90901 -0.00001 0.00039 0.00012 0.00051 1.90952 A30 1.78363 0.00008 0.00044 -0.00028 0.00017 1.78379 A31 2.05162 0.00014 0.00177 0.00148 0.00321 2.05482 A32 1.68903 -0.00009 0.00354 0.00076 0.00424 1.69327 A33 1.88744 -0.00056 -0.00074 -0.00353 -0.00428 1.88317 A34 1.90985 0.00035 -0.00005 0.00354 0.00350 1.91335 D1 0.00072 0.00000 -0.00012 -0.00039 -0.00051 0.00021 D2 3.13929 0.00002 -0.00030 -0.00027 -0.00057 3.13872 D3 -3.13897 0.00000 -0.00005 0.00000 -0.00004 -3.13901 D4 -0.00040 0.00001 -0.00023 0.00012 -0.00010 -0.00050 D5 -0.00579 0.00002 0.00063 0.00123 0.00186 -0.00394 D6 3.13872 0.00002 0.00017 0.00154 0.00171 3.14043 D7 3.13389 0.00002 0.00056 0.00084 0.00139 3.13529 D8 -0.00478 0.00003 0.00009 0.00115 0.00124 -0.00353 D9 0.00542 -0.00003 -0.00075 -0.00150 -0.00226 0.00317 D10 -3.11343 0.00001 -0.00166 -0.00280 -0.00446 -3.11789 D11 -3.13315 -0.00005 -0.00057 -0.00162 -0.00220 -3.13534 D12 0.03119 -0.00001 -0.00148 -0.00292 -0.00440 0.02679 D13 -0.00645 0.00004 0.00111 0.00253 0.00364 -0.00281 D14 3.10029 0.00005 0.00286 0.00388 0.00674 3.10703 D15 3.11131 0.00000 0.00207 0.00387 0.00594 3.11724 D16 -0.06514 0.00001 0.00382 0.00522 0.00903 -0.05610 D17 1.47197 -0.00005 -0.00758 -0.00694 -0.01453 1.45743 D18 -2.71960 -0.00005 -0.00558 -0.00499 -0.01057 -2.73017 D19 -0.57071 -0.00004 -0.00653 -0.00697 -0.01351 -0.58422 D20 -1.64605 -0.00001 -0.00853 -0.00829 -0.01681 -1.66286 D21 0.44557 -0.00002 -0.00652 -0.00633 -0.01285 0.43272 D22 2.59446 -0.00001 -0.00748 -0.00831 -0.01579 2.57867 D23 0.00144 -0.00002 -0.00061 -0.00172 -0.00234 -0.00090 D24 3.14070 -0.00003 -0.00036 -0.00189 -0.00225 3.13845 D25 -3.10770 -0.00003 -0.00226 -0.00300 -0.00526 -3.11295 D26 0.03157 -0.00004 -0.00201 -0.00317 -0.00517 0.02640 D27 -1.90586 -0.00002 -0.00303 -0.00308 -0.00611 -1.91197 D28 0.22465 -0.00011 -0.00285 -0.00276 -0.00562 0.21903 D29 2.24762 -0.00005 -0.00243 -0.00382 -0.00626 2.24136 D30 1.20178 -0.00002 -0.00133 -0.00176 -0.00309 1.19869 D31 -2.95090 -0.00010 -0.00115 -0.00145 -0.00260 -2.95350 D32 -0.92793 -0.00004 -0.00073 -0.00250 -0.00324 -0.93117 D33 0.00473 -0.00001 -0.00026 -0.00017 -0.00043 0.00430 D34 -3.13978 -0.00001 0.00020 -0.00049 -0.00028 -3.14006 D35 -3.13454 0.00001 -0.00052 0.00000 -0.00052 -3.13506 D36 0.00413 0.00000 -0.00005 -0.00032 -0.00037 0.00376 D37 -0.83272 0.00004 0.00701 0.00463 0.01167 -0.82106 D38 1.14020 0.00023 0.00820 0.00783 0.01603 1.15623 D39 1.28082 -0.00002 0.00974 0.00622 0.01597 1.29679 D40 -3.02944 0.00016 0.01093 0.00942 0.02034 -3.00911 D41 -3.00398 0.00003 0.00780 0.00717 0.01499 -2.98899 D42 -1.03106 0.00021 0.00899 0.01037 0.01936 -1.01170 D43 -0.83741 0.00004 0.00588 0.00109 0.00698 -0.83043 D44 1.31689 0.00006 0.00650 0.00223 0.00872 1.32561 D45 -2.95552 0.00005 0.00682 0.00214 0.00897 -2.94655 D46 1.07605 -0.00011 -0.00763 -0.00204 -0.00968 1.06637 D47 -0.87848 0.00045 -0.00832 0.00054 -0.00778 -0.88627 Item Value Threshold Converged? Maximum Force 0.000908 0.000450 NO RMS Force 0.000161 0.000300 YES Maximum Displacement 0.032143 0.001800 NO RMS Displacement 0.006795 0.001200 NO Predicted change in Energy=-1.265041D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.012719 -1.005391 -0.024029 2 6 0 1.719092 -1.510606 0.090930 3 6 0 0.607715 -0.646551 0.122176 4 6 0 0.813674 0.740343 0.032025 5 6 0 2.122838 1.239723 -0.084071 6 6 0 3.216890 0.376619 -0.109652 7 1 0 -0.950032 -1.437421 1.352649 8 1 0 3.863054 -1.684840 -0.049423 9 1 0 1.566401 -2.586706 0.154439 10 6 0 -0.745601 -1.251394 0.277706 11 6 0 -0.300685 1.752447 0.011998 12 1 0 2.285738 2.314758 -0.157158 13 1 0 4.225444 0.775533 -0.198439 14 1 0 -0.389143 2.212072 -0.996567 15 8 0 -1.583767 1.240887 0.370870 16 16 0 -2.088375 -0.197455 -0.357354 17 8 0 -1.931470 -0.094948 -1.809245 18 1 0 -0.800717 -2.238615 -0.220935 19 1 0 -0.145961 2.550379 0.768923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393530 0.000000 3 C 2.436018 1.408093 0.000000 4 C 2.808296 2.426937 1.404998 0.000000 5 C 2.415788 2.785309 2.428202 1.405977 0.000000 6 C 1.399632 2.417695 2.812191 2.434710 1.393754 7 H 4.217261 2.953222 2.136847 3.097961 4.321319 8 H 1.088745 2.155604 3.421217 3.897033 3.403325 9 H 2.150405 1.088734 2.164330 3.413333 3.874025 10 C 3.778429 2.485315 1.490466 2.541400 3.816345 11 C 4.311104 3.838391 2.567590 1.505507 2.479028 12 H 3.401413 3.875053 3.415133 2.163687 1.089760 13 H 2.161669 3.404697 3.900395 3.419726 2.156271 14 H 4.782318 4.414254 3.227544 2.161194 2.843970 15 O 5.131218 4.307895 2.902906 2.472465 3.734421 16 S 5.175425 4.052423 2.774985 3.074568 4.458080 17 O 5.334876 4.352167 3.237609 3.409370 4.603801 18 H 4.012717 2.641343 2.153154 3.397710 4.545848 19 H 4.821777 4.519922 3.347636 2.177188 2.755516 6 7 8 9 10 6 C 0.000000 7 H 4.774129 0.000000 8 H 2.161197 5.019246 0.000000 9 H 3.402228 3.014797 2.475791 0.000000 10 C 4.301373 1.109911 4.640538 2.672753 0.000000 11 C 3.779026 3.520548 5.399578 4.725944 3.048214 12 H 2.150740 5.179630 4.300734 4.963757 4.700591 13 H 1.088208 5.838544 2.491379 4.301126 5.389475 14 H 4.142340 4.376324 5.845014 5.308224 3.707618 15 O 4.901446 2.922130 6.197128 4.961942 2.631096 16 S 5.341981 2.399469 6.142202 4.396344 1.821299 17 O 5.442114 3.572538 6.261089 4.722289 2.664398 18 H 4.795101 1.772110 4.699664 2.421842 1.107378 19 H 4.099499 4.109722 5.888886 5.449717 3.879992 11 12 13 14 15 11 C 0.000000 12 H 2.652242 0.000000 13 H 4.635136 2.476565 0.000000 14 H 1.111882 2.805377 4.898476 0.000000 15 O 1.427159 4.050319 5.855562 2.059177 0.000000 16 S 2.671025 5.048183 6.390326 3.016919 1.689309 17 O 3.064189 5.130391 6.423396 2.891636 2.580359 18 H 4.029003 5.501224 5.860707 4.536475 3.615292 19 H 1.110662 2.612719 4.816124 1.813985 1.985070 16 17 18 19 16 S 0.000000 17 O 1.463938 0.000000 18 H 2.417232 2.897695 0.000000 19 H 3.548530 4.102773 4.933861 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 -2.952980 -0.860595 0.134416 2 6 0 -1.714620 -1.443169 -0.128260 3 6 0 -0.557259 -0.651048 -0.253910 4 6 0 -0.659952 0.742527 -0.107551 5 6 0 -1.914004 1.320234 0.157738 6 6 0 -3.054690 0.528142 0.275963 7 1 0 0.809370 -1.499513 -1.660519 8 1 0 -3.839568 -1.485006 0.231566 9 1 0 -1.641337 -2.524208 -0.234675 10 6 0 0.729524 -1.335493 -0.565702 11 6 0 0.515513 1.680482 -0.178786 12 1 0 -1.996503 2.400552 0.274716 13 1 0 -4.019907 0.987382 0.480048 14 1 0 0.737748 2.100895 0.826275 15 8 0 1.717880 1.100089 -0.683010 16 16 0 2.197773 -0.390113 -0.048371 17 8 0 2.198327 -0.324540 1.414098 18 1 0 0.769753 -2.339734 -0.100764 19 1 0 0.337227 2.510557 -0.894859 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1413120 0.7393474 0.6179387 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 343.2294216132 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: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 3\Endo cycloaddition\endo_product_opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000345 -0.000362 -0.000140 Ang= -0.06 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) = -0.779995110053E-01 A.U. after 16 cycles NFock= 15 Conv=0.26D-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 0.000005496 -0.000130168 -0.000028024 2 6 0.000185136 -0.000217089 0.000033378 3 6 -0.000444399 0.000171785 0.000049805 4 6 -0.000193871 -0.000037334 0.000004144 5 6 0.000083039 0.000105927 -0.000016123 6 6 0.000020974 0.000135816 0.000028411 7 1 0.000086348 0.000021482 -0.000007368 8 1 0.000045363 0.000008579 0.000018334 9 1 0.000003839 -0.000063533 0.000033335 10 6 0.000372128 -0.000157804 0.000186649 11 6 0.000060352 -0.000008927 -0.000020152 12 1 0.000007384 0.000048334 -0.000031564 13 1 0.000047228 -0.000014776 -0.000027111 14 1 -0.000007887 0.000071540 -0.000059175 15 8 0.000138399 -0.000565363 -0.000100566 16 16 -0.000489655 0.000896580 -0.000136951 17 8 0.000092391 -0.000267889 0.000136798 18 1 -0.000003347 -0.000176429 -0.000197185 19 1 -0.000008918 0.000179268 0.000133364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000896580 RMS 0.000199576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000419619 RMS 0.000103230 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 2 3 4 5 6 DE= -1.68D-05 DEPred=-1.27D-05 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 6.15D-02 DXNew= 1.1669D+00 1.8445D-01 Trust test= 1.33D+00 RLast= 6.15D-02 DXMaxT set to 6.94D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00290 0.00810 0.01336 0.01498 0.01804 Eigenvalues --- 0.02109 0.02119 0.02135 0.02160 0.02161 Eigenvalues --- 0.02175 0.04079 0.05219 0.05420 0.06825 Eigenvalues --- 0.07068 0.10384 0.11113 0.11403 0.12318 Eigenvalues --- 0.14899 0.15976 0.16000 0.16008 0.16204 Eigenvalues --- 0.20080 0.21103 0.22001 0.22478 0.23801 Eigenvalues --- 0.24381 0.25063 0.29952 0.30557 0.33594 Eigenvalues --- 0.33884 0.34188 0.34968 0.35032 0.35186 Eigenvalues --- 0.35241 0.35419 0.37518 0.40345 0.41278 Eigenvalues --- 0.43701 0.45825 0.46247 0.49835 0.50240 Eigenvalues --- 0.81631 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.39768465D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.56605 -0.56294 -0.10151 0.09840 Iteration 1 RMS(Cart)= 0.00493657 RMS(Int)= 0.00001669 Iteration 2 RMS(Cart)= 0.00001611 RMS(Int)= 0.00000876 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000876 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63339 0.00009 -0.00058 0.00046 -0.00012 2.63327 R2 2.64492 0.00018 -0.00014 0.00092 0.00078 2.64570 R3 2.05743 0.00003 -0.00020 0.00026 0.00006 2.05749 R4 2.66091 0.00035 0.00034 0.00073 0.00107 2.66198 R5 2.05741 0.00006 0.00007 0.00011 0.00018 2.05759 R6 2.65506 0.00010 -0.00035 0.00025 -0.00011 2.65496 R7 2.81657 -0.00012 0.00024 -0.00019 0.00004 2.81662 R8 2.65691 0.00017 0.00026 0.00054 0.00080 2.65771 R9 2.84500 -0.00006 -0.00004 -0.00019 -0.00023 2.84477 R10 2.63381 0.00007 -0.00067 0.00046 -0.00020 2.63361 R11 2.05935 0.00005 0.00006 0.00012 0.00018 2.05953 R12 2.05642 0.00004 -0.00011 0.00024 0.00013 2.05655 R13 2.09743 -0.00003 -0.00045 0.00001 -0.00045 2.09698 R14 3.44176 0.00042 0.00072 0.00098 0.00170 3.44345 R15 2.09264 0.00025 0.00083 0.00032 0.00115 2.09379 R16 2.10115 0.00008 -0.00025 0.00020 -0.00005 2.10110 R17 2.69694 0.00001 -0.00035 0.00026 -0.00009 2.69685 R18 2.09885 0.00022 -0.00024 0.00072 0.00049 2.09933 R19 3.19233 -0.00030 -0.00124 -0.00156 -0.00279 3.18954 R20 2.76644 -0.00014 0.00125 -0.00047 0.00078 2.76723 A1 2.09260 0.00002 -0.00001 0.00002 0.00001 2.09261 A2 2.09521 0.00002 0.00024 0.00011 0.00036 2.09557 A3 2.09538 -0.00005 -0.00024 -0.00013 -0.00037 2.09500 A4 2.10837 -0.00005 -0.00002 0.00004 0.00002 2.10839 A5 2.08672 0.00001 0.00024 0.00001 0.00025 2.08697 A6 2.08809 0.00004 -0.00023 -0.00004 -0.00027 2.08782 A7 2.08128 -0.00003 0.00002 -0.00017 -0.00015 2.08113 A8 2.06003 -0.00001 -0.00021 -0.00069 -0.00090 2.05912 A9 2.14168 0.00004 0.00021 0.00086 0.00108 2.14276 A10 2.08564 0.00004 -0.00020 0.00030 0.00010 2.08574 A11 2.16031 0.00002 0.00045 0.00012 0.00058 2.16089 A12 2.03683 -0.00006 -0.00021 -0.00041 -0.00063 2.03620 A13 2.10887 -0.00002 0.00008 -0.00007 0.00001 2.10888 A14 2.08876 0.00001 -0.00026 -0.00001 -0.00027 2.08849 A15 2.08556 0.00001 0.00018 0.00008 0.00026 2.08582 A16 2.08960 0.00003 0.00013 -0.00011 0.00001 2.08961 A17 2.09688 -0.00005 -0.00029 -0.00008 -0.00036 2.09652 A18 2.09670 0.00002 0.00016 0.00019 0.00035 2.09705 A19 1.91380 -0.00012 0.00068 -0.00029 0.00041 1.91421 A20 1.98035 -0.00003 0.00104 0.00000 0.00104 1.98140 A21 1.93904 0.00006 -0.00120 -0.00020 -0.00141 1.93763 A22 1.87433 0.00006 0.00009 0.00088 0.00098 1.87531 A23 1.85201 0.00004 0.00027 0.00038 0.00065 1.85265 A24 1.89883 -0.00002 -0.00090 -0.00071 -0.00161 1.89722 A25 1.92714 0.00005 0.00091 0.00011 0.00103 1.92817 A26 2.00551 -0.00010 -0.00011 -0.00059 -0.00068 2.00482 A27 1.95066 0.00005 -0.00091 0.00040 -0.00052 1.95015 A28 1.88046 -0.00002 -0.00020 0.00030 0.00010 1.88057 A29 1.90952 -0.00004 0.00004 -0.00010 -0.00006 1.90946 A30 1.78379 0.00006 0.00021 -0.00013 0.00007 1.78386 A31 2.05482 0.00025 0.00153 0.00130 0.00288 2.05771 A32 1.69327 -0.00010 0.00077 0.00077 0.00155 1.69483 A33 1.88317 -0.00029 -0.00323 -0.00052 -0.00377 1.87940 A34 1.91335 0.00018 0.00303 0.00041 0.00348 1.91683 D1 0.00021 0.00001 -0.00026 0.00010 -0.00017 0.00004 D2 3.13872 0.00002 -0.00015 0.00002 -0.00013 3.13859 D3 -3.13901 -0.00001 -0.00005 -0.00019 -0.00024 -3.13925 D4 -0.00050 0.00001 0.00007 -0.00027 -0.00020 -0.00070 D5 -0.00394 0.00000 0.00102 0.00047 0.00149 -0.00245 D6 3.14043 0.00001 0.00102 0.00046 0.00148 -3.14128 D7 3.13529 0.00002 0.00081 0.00075 0.00156 3.13685 D8 -0.00353 0.00002 0.00081 0.00074 0.00155 -0.00198 D9 0.00317 -0.00002 -0.00131 -0.00094 -0.00225 0.00092 D10 -3.11789 0.00003 -0.00225 -0.00107 -0.00332 -3.12121 D11 -3.13534 -0.00003 -0.00143 -0.00086 -0.00229 -3.13763 D12 0.02679 0.00001 -0.00237 -0.00099 -0.00337 0.02342 D13 -0.00281 0.00001 0.00211 0.00121 0.00332 0.00051 D14 3.10703 0.00002 0.00351 0.00188 0.00539 3.11242 D15 3.11724 -0.00004 0.00309 0.00133 0.00442 3.12167 D16 -0.05610 -0.00003 0.00449 0.00200 0.00649 -0.04961 D17 1.45743 -0.00003 -0.00599 -0.00437 -0.01036 1.44707 D18 -2.73017 -0.00005 -0.00468 -0.00345 -0.00813 -2.73830 D19 -0.58422 -0.00004 -0.00602 -0.00454 -0.01056 -0.59478 D20 -1.66286 0.00002 -0.00696 -0.00450 -0.01146 -1.67433 D21 0.43272 0.00000 -0.00565 -0.00357 -0.00923 0.42349 D22 2.57867 0.00000 -0.00699 -0.00467 -0.01166 2.56701 D23 -0.00090 0.00000 -0.00137 -0.00066 -0.00204 -0.00294 D24 3.13845 -0.00002 -0.00135 -0.00073 -0.00209 3.13636 D25 -3.11295 0.00000 -0.00269 -0.00130 -0.00398 -3.11694 D26 0.02640 -0.00002 -0.00267 -0.00137 -0.00404 0.02237 D27 -1.91197 -0.00004 -0.00284 -0.00080 -0.00364 -1.91560 D28 0.21903 -0.00010 -0.00246 -0.00075 -0.00320 0.21584 D29 2.24136 -0.00006 -0.00291 -0.00103 -0.00393 2.23743 D30 1.19869 -0.00003 -0.00147 -0.00014 -0.00161 1.19708 D31 -2.95350 -0.00009 -0.00110 -0.00008 -0.00117 -2.95467 D32 -0.93117 -0.00005 -0.00154 -0.00036 -0.00190 -0.93307 D33 0.00430 -0.00001 -0.00020 -0.00018 -0.00038 0.00391 D34 -3.14006 -0.00001 -0.00020 -0.00017 -0.00038 -3.14044 D35 -3.13506 0.00001 -0.00022 -0.00011 -0.00033 -3.13539 D36 0.00376 0.00000 -0.00022 -0.00010 -0.00032 0.00344 D37 -0.82106 0.00009 0.00457 0.00326 0.00781 -0.81324 D38 1.15623 0.00016 0.00733 0.00387 0.01118 1.16742 D39 1.29679 -0.00003 0.00617 0.00351 0.00967 1.30646 D40 -3.00911 0.00004 0.00893 0.00412 0.01304 -2.99607 D41 -2.98899 0.00004 0.00607 0.00406 0.01013 -2.97886 D42 -1.01170 0.00011 0.00883 0.00467 0.01350 -0.99820 D43 -0.83043 -0.00002 0.00145 0.00031 0.00175 -0.82868 D44 1.32561 -0.00004 0.00241 0.00028 0.00269 1.32831 D45 -2.94655 -0.00007 0.00247 0.00022 0.00270 -2.94385 D46 1.06637 -0.00001 -0.00251 -0.00124 -0.00375 1.06263 D47 -0.88627 0.00031 -0.00012 -0.00111 -0.00125 -0.88752 Item Value Threshold Converged? Maximum Force 0.000420 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.024123 0.001800 NO RMS Displacement 0.004937 0.001200 NO Predicted change in Energy=-4.669979D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.013158 -1.005327 -0.020295 2 6 0 1.719543 -1.510296 0.095125 3 6 0 0.607560 -0.645965 0.122362 4 6 0 0.813792 0.740714 0.030420 5 6 0 2.123324 1.239896 -0.087493 6 6 0 3.217300 0.376803 -0.110660 7 1 0 -0.949089 -1.447516 1.347544 8 1 0 3.863887 -1.684447 -0.042356 9 1 0 1.566652 -2.586248 0.162214 10 6 0 -0.745636 -1.252038 0.274337 11 6 0 -0.299545 1.753806 0.012768 12 1 0 2.285922 2.314839 -0.163926 13 1 0 4.226011 0.775111 -0.201210 14 1 0 -0.388925 2.215975 -0.994522 15 8 0 -1.582395 1.242041 0.371992 16 16 0 -2.090720 -0.194882 -0.353012 17 8 0 -1.939608 -0.098438 -1.806351 18 1 0 -0.800070 -2.235181 -0.233701 19 1 0 -0.143343 2.549989 0.771606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393469 0.000000 3 C 2.436472 1.408658 0.000000 4 C 2.808637 2.427266 1.404942 0.000000 5 C 2.416060 2.785667 2.428590 1.406399 0.000000 6 C 1.400044 2.418009 2.812667 2.434992 1.393646 7 H 4.214963 2.948574 2.136987 3.103372 4.326804 8 H 1.088775 2.155793 3.421878 3.897407 3.403437 9 H 2.150582 1.088829 2.164750 3.413626 3.874482 10 C 3.778386 2.485140 1.490490 2.542120 3.817274 11 C 4.311370 3.838992 2.567830 1.505386 2.478800 12 H 3.401911 3.875507 3.415439 2.163979 1.089855 13 H 2.161875 3.404891 3.900942 3.420245 2.156444 14 H 4.785402 4.417926 3.229723 2.161812 2.843735 15 O 5.130659 4.307529 2.902203 2.471784 3.734097 16 S 5.178522 4.055767 2.776719 3.075476 4.459513 17 O 5.342503 4.358709 3.241571 3.414545 4.610101 18 H 4.012330 2.642354 2.152629 3.395624 4.543541 19 H 4.819842 4.518173 3.346564 2.176911 2.755390 6 7 8 9 10 6 C 0.000000 7 H 4.776326 0.000000 8 H 2.161364 5.015247 0.000000 9 H 3.402759 3.005107 2.476365 0.000000 10 C 4.301884 1.109674 4.640579 2.671958 0.000000 11 C 3.778832 3.528739 5.399888 4.726636 3.050003 12 H 2.150880 5.187018 4.301052 4.964310 4.701599 13 H 1.088277 5.841265 2.491144 4.301512 5.390060 14 H 4.143504 4.384088 5.848618 5.312595 3.710036 15 O 4.900884 2.930273 6.196613 4.961481 2.632515 16 S 5.344215 2.400897 6.145947 4.400052 1.822197 17 O 5.449305 3.570461 6.269582 4.728457 2.661884 18 H 4.793418 1.772839 4.700257 2.425153 1.107987 19 H 4.098177 4.118371 5.886500 5.447602 3.881423 11 12 13 14 15 11 C 0.000000 12 H 2.651532 0.000000 13 H 4.635115 2.477115 0.000000 14 H 1.111856 2.802583 4.899293 0.000000 15 O 1.427112 4.049936 5.855268 2.059194 0.000000 16 S 2.671982 5.048708 6.392576 3.019913 1.687831 17 O 3.070800 5.135813 6.430741 2.901757 2.582569 18 H 4.027815 5.498263 5.858703 4.534389 3.615242 19 H 1.110919 2.613780 4.815373 1.814135 1.985268 16 17 18 19 16 S 0.000000 17 O 1.464353 0.000000 18 H 2.417196 2.887464 0.000000 19 H 3.548430 4.109331 4.933537 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 -2.954389 -0.861086 0.131859 2 6 0 -1.715934 -1.443408 -0.130605 3 6 0 -0.557630 -0.651099 -0.252652 4 6 0 -0.660655 0.742312 -0.105497 5 6 0 -1.915034 1.319794 0.160968 6 6 0 -3.055803 0.527704 0.277116 7 1 0 0.808149 -1.511114 -1.653271 8 1 0 -3.841618 -1.485099 0.226009 9 1 0 -1.642634 -2.524264 -0.239815 10 6 0 0.729478 -1.336910 -0.560184 11 6 0 0.513498 1.681510 -0.179390 12 1 0 -1.997076 2.399968 0.280459 13 1 0 -4.021143 0.986300 0.482436 14 1 0 0.736422 2.105186 0.824118 15 8 0 1.715769 1.100755 -0.683289 16 16 0 2.199202 -0.387648 -0.051053 17 8 0 2.204946 -0.327501 1.412053 18 1 0 0.770317 -2.337000 -0.085012 19 1 0 0.333457 2.509461 -0.897877 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1418235 0.7386051 0.6172173 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 343.1697336372 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: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 3\Endo cycloaddition\endo_product_opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000100 -0.000244 -0.000151 Ang= -0.03 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) = -0.780059053778E-01 A.U. after 15 cycles NFock= 14 Conv=0.87D-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 -0.000107244 0.000061038 -0.000005414 2 6 0.000080349 0.000028459 0.000004348 3 6 -0.000218581 0.000160271 0.000012851 4 6 0.000058562 -0.000114875 0.000007656 5 6 -0.000019505 -0.000042615 0.000006787 6 6 -0.000077922 -0.000036095 0.000019311 7 1 0.000048436 0.000033928 -0.000006125 8 1 0.000006062 0.000011629 0.000006363 9 1 0.000015859 0.000006023 0.000004797 10 6 0.000271260 -0.000210081 0.000077832 11 6 0.000090465 -0.000061199 -0.000050342 12 1 0.000010420 -0.000015200 -0.000004292 13 1 -0.000006248 -0.000016883 -0.000009113 14 1 -0.000004957 0.000029077 -0.000034993 15 8 0.000063441 -0.000264563 -0.000026699 16 16 -0.000132281 0.000391017 -0.000490515 17 8 -0.000022953 -0.000081514 0.000470191 18 1 -0.000011678 0.000009374 -0.000043351 19 1 -0.000043484 0.000112209 0.000060709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000490515 RMS 0.000132602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000474392 RMS 0.000067674 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -6.39D-06 DEPred=-4.67D-06 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 4.13D-02 DXNew= 1.1669D+00 1.2376D-01 Trust test= 1.37D+00 RLast= 4.13D-02 DXMaxT set to 6.94D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00254 0.00833 0.01335 0.01497 0.01675 Eigenvalues --- 0.02099 0.02117 0.02135 0.02159 0.02162 Eigenvalues --- 0.02175 0.04005 0.05062 0.05446 0.06901 Eigenvalues --- 0.07063 0.10403 0.11120 0.11700 0.12291 Eigenvalues --- 0.13714 0.15975 0.16000 0.16007 0.16091 Eigenvalues --- 0.20213 0.20953 0.22002 0.22448 0.23127 Eigenvalues --- 0.24430 0.24813 0.29796 0.29974 0.33589 Eigenvalues --- 0.33918 0.34301 0.34640 0.35019 0.35200 Eigenvalues --- 0.35234 0.35251 0.37075 0.40102 0.41246 Eigenvalues --- 0.43691 0.46076 0.46247 0.50371 0.51755 Eigenvalues --- 0.85659 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-7.48774198D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.28024 -0.20847 -0.19558 0.13011 -0.00629 Iteration 1 RMS(Cart)= 0.00162678 RMS(Int)= 0.00000427 Iteration 2 RMS(Cart)= 0.00000197 RMS(Int)= 0.00000394 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000394 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63327 -0.00012 -0.00005 -0.00029 -0.00034 2.63294 R2 2.64570 -0.00011 0.00016 -0.00032 -0.00017 2.64553 R3 2.05749 0.00000 0.00002 -0.00003 0.00000 2.05748 R4 2.66198 -0.00001 0.00006 0.00013 0.00019 2.66217 R5 2.05759 -0.00001 0.00003 -0.00003 -0.00001 2.05758 R6 2.65496 -0.00011 -0.00003 -0.00025 -0.00028 2.65468 R7 2.81662 -0.00015 -0.00045 0.00016 -0.00029 2.81633 R8 2.65771 -0.00008 0.00014 -0.00021 -0.00007 2.65764 R9 2.84477 -0.00006 -0.00007 -0.00022 -0.00029 2.84447 R10 2.63361 -0.00010 -0.00001 -0.00031 -0.00032 2.63329 R11 2.05953 -0.00001 0.00007 -0.00010 -0.00003 2.05950 R12 2.05655 -0.00001 0.00007 -0.00009 -0.00002 2.05652 R13 2.09698 -0.00002 -0.00010 -0.00009 -0.00019 2.09679 R14 3.44345 0.00019 0.00099 0.00028 0.00127 3.44472 R15 2.09379 0.00001 0.00031 -0.00012 0.00019 2.09398 R16 2.10110 0.00004 0.00010 -0.00001 0.00009 2.10120 R17 2.69685 0.00000 -0.00019 0.00014 -0.00005 2.69680 R18 2.09933 0.00012 0.00028 0.00014 0.00042 2.09976 R19 3.18954 -0.00016 -0.00062 -0.00056 -0.00118 3.18836 R20 2.76723 -0.00047 -0.00001 -0.00047 -0.00048 2.76674 A1 2.09261 0.00002 0.00005 0.00003 0.00008 2.09269 A2 2.09557 0.00000 0.00006 0.00006 0.00012 2.09568 A3 2.09500 -0.00002 -0.00011 -0.00009 -0.00019 2.09481 A4 2.10839 0.00000 -0.00001 0.00008 0.00007 2.10846 A5 2.08697 -0.00001 0.00006 -0.00014 -0.00008 2.08689 A6 2.08782 0.00002 -0.00005 0.00006 0.00001 2.08783 A7 2.08113 -0.00004 -0.00003 -0.00026 -0.00029 2.08084 A8 2.05912 -0.00006 -0.00034 -0.00024 -0.00059 2.05854 A9 2.14276 0.00010 0.00037 0.00050 0.00088 2.14363 A10 2.08574 0.00003 0.00008 0.00014 0.00022 2.08596 A11 2.16089 -0.00001 0.00004 -0.00006 -0.00001 2.16088 A12 2.03620 -0.00002 -0.00012 -0.00008 -0.00020 2.03600 A13 2.10888 -0.00001 -0.00007 0.00001 -0.00005 2.10882 A14 2.08849 0.00002 0.00003 0.00002 0.00006 2.08855 A15 2.08582 -0.00001 0.00004 -0.00004 0.00000 2.08581 A16 2.08961 0.00000 -0.00002 0.00000 -0.00003 2.08958 A17 2.09652 -0.00002 -0.00009 -0.00006 -0.00015 2.09637 A18 2.09705 0.00001 0.00011 0.00007 0.00017 2.09723 A19 1.91421 -0.00005 -0.00018 -0.00005 -0.00023 1.91398 A20 1.98140 -0.00006 -0.00011 0.00004 -0.00005 1.98135 A21 1.93763 0.00005 -0.00031 0.00025 -0.00007 1.93756 A22 1.87531 0.00004 0.00037 -0.00006 0.00031 1.87561 A23 1.85265 0.00002 0.00050 0.00014 0.00064 1.85329 A24 1.89722 0.00000 -0.00020 -0.00033 -0.00054 1.89669 A25 1.92817 0.00003 0.00036 0.00008 0.00043 1.92860 A26 2.00482 -0.00006 -0.00061 -0.00021 -0.00081 2.00401 A27 1.95015 0.00006 0.00023 0.00028 0.00051 1.95066 A28 1.88057 0.00000 0.00020 0.00005 0.00025 1.88082 A29 1.90946 -0.00003 -0.00010 -0.00009 -0.00019 1.90926 A30 1.78386 -0.00001 -0.00011 -0.00013 -0.00024 1.78362 A31 2.05771 0.00009 0.00048 0.00039 0.00088 2.05859 A32 1.69483 -0.00005 -0.00037 0.00035 0.00000 1.69483 A33 1.87940 -0.00005 -0.00112 0.00001 -0.00111 1.87829 A34 1.91683 0.00003 0.00123 -0.00006 0.00116 1.91799 D1 0.00004 0.00000 -0.00005 -0.00001 -0.00006 -0.00001 D2 3.13859 0.00001 0.00002 -0.00004 -0.00002 3.13858 D3 -3.13925 0.00000 -0.00006 -0.00007 -0.00012 -3.13937 D4 -0.00070 0.00000 0.00001 -0.00009 -0.00009 -0.00078 D5 -0.00245 0.00000 0.00035 0.00015 0.00050 -0.00195 D6 -3.14128 0.00000 0.00048 0.00010 0.00058 -3.14070 D7 3.13685 0.00000 0.00036 0.00020 0.00056 3.13741 D8 -0.00198 0.00001 0.00049 0.00015 0.00065 -0.00134 D9 0.00092 0.00000 -0.00055 -0.00018 -0.00074 0.00018 D10 -3.12121 0.00002 -0.00073 -0.00014 -0.00087 -3.12208 D11 -3.13763 -0.00001 -0.00062 -0.00016 -0.00077 -3.13840 D12 0.02342 0.00001 -0.00079 -0.00011 -0.00090 0.02252 D13 0.00051 0.00000 0.00084 0.00024 0.00108 0.00159 D14 3.11242 0.00000 0.00109 0.00032 0.00141 3.11384 D15 3.12167 -0.00002 0.00101 0.00018 0.00120 3.12286 D16 -0.04961 -0.00002 0.00127 0.00026 0.00153 -0.04808 D17 1.44707 0.00000 -0.00156 -0.00163 -0.00320 1.44388 D18 -2.73830 -0.00002 -0.00128 -0.00172 -0.00300 -2.74130 D19 -0.59478 -0.00003 -0.00187 -0.00192 -0.00379 -0.59857 D20 -1.67433 0.00002 -0.00174 -0.00157 -0.00331 -1.67764 D21 0.42349 -0.00001 -0.00146 -0.00166 -0.00312 0.42037 D22 2.56701 -0.00001 -0.00205 -0.00186 -0.00391 2.56309 D23 -0.00294 0.00000 -0.00054 -0.00011 -0.00065 -0.00360 D24 3.13636 0.00000 -0.00063 -0.00006 -0.00069 3.13567 D25 -3.11694 0.00001 -0.00078 -0.00019 -0.00097 -3.11790 D26 0.02237 0.00000 -0.00087 -0.00014 -0.00101 0.02136 D27 -1.91560 0.00000 -0.00050 0.00077 0.00027 -1.91533 D28 0.21584 -0.00003 -0.00040 0.00074 0.00035 0.21618 D29 2.23743 -0.00003 -0.00079 0.00064 -0.00014 2.23729 D30 1.19708 -0.00001 -0.00025 0.00085 0.00060 1.19768 D31 -2.95467 -0.00003 -0.00015 0.00083 0.00068 -2.95399 D32 -0.93307 -0.00003 -0.00054 0.00072 0.00019 -0.93288 D33 0.00391 0.00000 -0.00006 -0.00008 -0.00014 0.00377 D34 -3.14044 -0.00001 -0.00019 -0.00004 -0.00023 -3.14067 D35 -3.13539 0.00000 0.00003 -0.00013 -0.00010 -3.13549 D36 0.00344 0.00000 -0.00010 -0.00009 -0.00019 0.00325 D37 -0.81324 0.00005 0.00082 0.00178 0.00260 -0.81065 D38 1.16742 0.00005 0.00170 0.00185 0.00356 1.17097 D39 1.30646 -0.00002 0.00080 0.00170 0.00250 1.30896 D40 -2.99607 -0.00002 0.00167 0.00178 0.00345 -2.99261 D41 -2.97886 0.00002 0.00147 0.00167 0.00313 -2.97573 D42 -0.99820 0.00003 0.00234 0.00174 0.00409 -0.99412 D43 -0.82868 -0.00003 -0.00085 -0.00057 -0.00142 -0.83010 D44 1.32831 -0.00003 -0.00065 -0.00057 -0.00122 1.32708 D45 -2.94385 -0.00007 -0.00074 -0.00071 -0.00145 -2.94530 D46 1.06263 0.00001 0.00065 -0.00054 0.00011 1.06273 D47 -0.88752 0.00008 0.00169 -0.00069 0.00100 -0.88651 Item Value Threshold Converged? Maximum Force 0.000474 0.000450 NO RMS Force 0.000068 0.000300 YES Maximum Displacement 0.008352 0.001800 NO RMS Displacement 0.001627 0.001200 NO Predicted change in Energy=-9.304581D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.013020 -1.005148 -0.019027 2 6 0 1.719536 -1.509978 0.096310 3 6 0 0.607380 -0.645666 0.122254 4 6 0 0.813954 0.740790 0.029964 5 6 0 2.123457 1.239858 -0.088301 6 6 0 3.217254 0.376791 -0.110696 7 1 0 -0.948137 -1.450849 1.345835 8 1 0 3.863862 -1.684160 -0.039970 9 1 0 1.566734 -2.585877 0.164394 10 6 0 -0.745412 -1.252541 0.273116 11 6 0 -0.298987 1.754094 0.012691 12 1 0 2.286117 2.314710 -0.165657 13 1 0 4.226035 0.774776 -0.201734 14 1 0 -0.389294 2.216198 -0.994601 15 8 0 -1.581238 1.241824 0.373230 16 16 0 -2.091506 -0.193851 -0.351430 17 8 0 -1.942439 -0.098696 -1.804807 18 1 0 -0.799823 -2.234139 -0.238121 19 1 0 -0.142697 2.550701 0.771394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393290 0.000000 3 C 2.436451 1.408759 0.000000 4 C 2.808308 2.427022 1.404795 0.000000 5 C 2.415817 2.785468 2.428584 1.406362 0.000000 6 C 1.399954 2.417831 2.812672 2.434775 1.393476 7 H 4.213343 2.946403 2.136610 3.104797 4.327972 8 H 1.088774 2.155700 3.421909 3.897077 3.403120 9 H 2.150369 1.088826 2.164845 3.413423 3.874279 10 C 3.777878 2.484654 1.490337 2.542462 3.817471 11 C 4.310895 3.838697 2.567557 1.505231 2.478482 12 H 3.401669 3.875291 3.415388 2.163968 1.089840 13 H 2.161693 3.404624 3.900934 3.420108 2.156386 14 H 4.785871 4.418330 3.229704 2.162029 2.844035 15 O 5.129323 4.306299 2.900975 2.470994 3.733333 16 S 5.179274 4.056687 2.777139 3.075827 4.459896 17 O 5.344834 4.360737 3.242579 3.415966 4.611901 18 H 4.012006 2.642617 2.152519 3.395047 4.542760 19 H 4.819479 4.518049 3.346754 2.177310 2.755511 6 7 8 9 10 6 C 0.000000 7 H 4.776216 0.000000 8 H 2.161163 5.013006 0.000000 9 H 3.402542 3.001445 2.476217 0.000000 10 C 4.301716 1.109572 4.640014 2.671259 0.000000 11 C 3.778377 3.531335 5.399414 4.726444 3.050733 12 H 2.150713 5.188877 4.300703 4.964091 4.701911 13 H 1.088264 5.841270 2.490723 4.301153 5.389878 14 H 4.143898 4.386021 5.849226 5.313119 3.710266 15 O 4.899795 2.932110 6.195259 4.960306 2.632581 16 S 5.344765 2.401676 6.146905 4.401203 1.822869 17 O 5.451471 3.569804 6.272279 4.730552 2.661203 18 H 4.792713 1.773261 4.700181 2.426177 1.108088 19 H 4.097955 4.122029 5.885990 5.447480 3.882808 11 12 13 14 15 11 C 0.000000 12 H 2.651200 0.000000 13 H 4.634745 2.477092 0.000000 14 H 1.111905 2.802619 4.899755 0.000000 15 O 1.427086 4.049434 5.854326 2.059392 0.000000 16 S 2.672115 5.048859 6.393119 3.019856 1.687207 17 O 3.071981 5.137317 6.432952 2.903003 2.582887 18 H 4.027374 5.497300 5.857827 4.532802 3.614786 19 H 1.111144 2.613980 4.815258 1.814233 1.985219 16 17 18 19 16 S 0.000000 17 O 1.464097 0.000000 18 H 2.417449 2.884475 0.000000 19 H 3.548402 4.110376 4.934129 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 -2.954533 -0.861134 0.131093 2 6 0 -1.716145 -1.443336 -0.131001 3 6 0 -0.557561 -0.651085 -0.251918 4 6 0 -0.660973 0.742153 -0.104802 5 6 0 -1.915342 1.319535 0.161735 6 6 0 -3.055986 0.527470 0.277237 7 1 0 0.807168 -1.515054 -1.650552 8 1 0 -3.841963 -1.485006 0.224256 9 1 0 -1.642979 -2.524131 -0.240866 10 6 0 0.729261 -1.337741 -0.558014 11 6 0 0.512727 1.681627 -0.179205 12 1 0 -1.997411 2.399624 0.281823 13 1 0 -4.021403 0.985752 0.482827 14 1 0 0.736468 2.105482 0.824100 15 8 0 1.714301 1.100349 -0.684093 16 16 0 2.199720 -0.386717 -0.051897 17 8 0 2.207290 -0.327556 1.410985 18 1 0 0.770512 -2.336247 -0.079325 19 1 0 0.332665 2.509785 -0.897796 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1425849 0.7384647 0.6170767 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 343.1710673573 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: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 3\Endo cycloaddition\endo_product_opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000065 -0.000102 -0.000069 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) = -0.780071533128E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-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 0.000005761 -0.000036040 0.000002548 2 6 -0.000002274 -0.000032224 0.000006418 3 6 -0.000099380 0.000050361 -0.000001041 4 6 0.000022349 -0.000030449 0.000002815 5 6 -0.000006639 0.000048021 0.000004168 6 6 0.000049600 0.000022040 -0.000004931 7 1 -0.000000902 0.000012439 -0.000006007 8 1 0.000011039 -0.000010367 0.000000250 9 1 0.000000017 -0.000002499 -0.000002108 10 6 0.000061072 -0.000119573 0.000015491 11 6 0.000016442 0.000011229 -0.000026892 12 1 0.000004067 0.000002371 0.000003653 13 1 0.000006796 0.000003181 -0.000002015 14 1 -0.000001664 0.000001953 -0.000002900 15 8 -0.000019538 -0.000061145 0.000015894 16 16 0.000014324 0.000074599 -0.000239916 17 8 -0.000031594 -0.000005549 0.000235925 18 1 -0.000007599 0.000048574 0.000007597 19 1 -0.000021877 0.000023076 -0.000008951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239916 RMS 0.000054531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000237775 RMS 0.000028787 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 Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 DE= -1.25D-06 DEPred=-9.30D-07 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 1.29D-02 DXNew= 1.1669D+00 3.8687D-02 Trust test= 1.34D+00 RLast= 1.29D-02 DXMaxT set to 6.94D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00795 0.01337 0.01490 0.01650 Eigenvalues --- 0.02107 0.02119 0.02135 0.02157 0.02162 Eigenvalues --- 0.02175 0.04037 0.05097 0.05454 0.06881 Eigenvalues --- 0.07068 0.10399 0.11124 0.11619 0.12190 Eigenvalues --- 0.13743 0.15973 0.15991 0.16000 0.16052 Eigenvalues --- 0.19176 0.21146 0.21999 0.22114 0.22649 Eigenvalues --- 0.24485 0.25023 0.29376 0.30215 0.33448 Eigenvalues --- 0.33876 0.34115 0.34932 0.35026 0.35228 Eigenvalues --- 0.35262 0.35429 0.36662 0.40512 0.41289 Eigenvalues --- 0.43694 0.46016 0.46241 0.51354 0.55948 Eigenvalues --- 0.75497 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.32437821D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.27326 -0.21507 -0.17009 0.12902 -0.01712 Iteration 1 RMS(Cart)= 0.00082442 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63294 0.00003 0.00002 0.00000 0.00002 2.63295 R2 2.64553 0.00006 -0.00002 0.00011 0.00009 2.64562 R3 2.05748 0.00002 0.00003 0.00002 0.00005 2.05753 R4 2.66217 0.00004 0.00014 0.00000 0.00013 2.66230 R5 2.05758 0.00000 0.00002 -0.00001 0.00001 2.05759 R6 2.65468 0.00001 0.00004 -0.00004 0.00001 2.65468 R7 2.81633 -0.00002 0.00001 -0.00006 -0.00005 2.81628 R8 2.65764 0.00004 -0.00003 0.00012 0.00010 2.65774 R9 2.84447 0.00003 -0.00010 0.00014 0.00004 2.84452 R10 2.63329 0.00005 0.00001 0.00006 0.00007 2.63336 R11 2.05950 0.00000 -0.00001 0.00001 0.00000 2.05950 R12 2.05652 0.00001 0.00001 0.00001 0.00002 2.05654 R13 2.09679 -0.00001 0.00000 -0.00006 -0.00006 2.09673 R14 3.44472 0.00003 0.00044 0.00003 0.00047 3.44520 R15 2.09398 -0.00005 0.00000 -0.00013 -0.00013 2.09385 R16 2.10120 0.00000 0.00007 -0.00004 0.00003 2.10123 R17 2.69680 0.00003 0.00004 -0.00001 0.00003 2.69684 R18 2.09976 0.00001 0.00018 -0.00009 0.00009 2.09985 R19 3.18836 -0.00004 -0.00018 -0.00015 -0.00032 3.18804 R20 2.76674 -0.00024 -0.00030 -0.00014 -0.00044 2.76630 A1 2.09269 0.00000 0.00003 0.00000 0.00003 2.09272 A2 2.09568 0.00000 0.00002 -0.00002 0.00000 2.09568 A3 2.09481 0.00000 -0.00005 0.00002 -0.00003 2.09478 A4 2.10846 0.00001 0.00002 0.00005 0.00006 2.10853 A5 2.08689 0.00000 -0.00007 0.00003 -0.00005 2.08684 A6 2.08783 0.00000 0.00006 -0.00007 -0.00001 2.08781 A7 2.08084 -0.00001 -0.00013 -0.00001 -0.00014 2.08071 A8 2.05854 -0.00003 -0.00012 -0.00016 -0.00028 2.05825 A9 2.14363 0.00004 0.00024 0.00018 0.00042 2.14405 A10 2.08596 0.00002 0.00011 0.00002 0.00013 2.08609 A11 2.16088 -0.00003 -0.00007 -0.00011 -0.00018 2.16070 A12 2.03600 0.00001 -0.00004 0.00009 0.00005 2.03605 A13 2.10882 -0.00001 -0.00002 -0.00001 -0.00003 2.10879 A14 2.08855 0.00001 0.00005 0.00001 0.00006 2.08860 A15 2.08581 0.00000 -0.00003 0.00001 -0.00002 2.08579 A16 2.08958 -0.00001 -0.00001 -0.00004 -0.00005 2.08954 A17 2.09637 0.00001 -0.00003 0.00003 0.00000 2.09637 A18 2.09723 0.00000 0.00003 0.00001 0.00005 2.09727 A19 1.91398 0.00000 -0.00016 0.00008 -0.00008 1.91390 A20 1.98135 -0.00002 -0.00017 0.00016 -0.00001 1.98133 A21 1.93756 0.00002 0.00017 -0.00006 0.00011 1.93767 A22 1.87561 0.00000 0.00005 -0.00015 -0.00010 1.87551 A23 1.85329 0.00001 0.00019 0.00008 0.00027 1.85356 A24 1.89669 0.00000 -0.00006 -0.00011 -0.00017 1.89652 A25 1.92860 0.00001 0.00003 0.00014 0.00016 1.92876 A26 2.00401 -0.00001 -0.00030 -0.00007 -0.00037 2.00364 A27 1.95066 0.00002 0.00027 0.00011 0.00038 1.95104 A28 1.88082 0.00000 0.00015 -0.00004 0.00011 1.88093 A29 1.90926 -0.00001 -0.00009 -0.00005 -0.00015 1.90912 A30 1.78362 -0.00001 -0.00006 -0.00010 -0.00017 1.78346 A31 2.05859 0.00001 0.00013 -0.00009 0.00004 2.05863 A32 1.69483 0.00000 -0.00022 0.00020 -0.00001 1.69482 A33 1.87829 0.00002 -0.00007 0.00001 -0.00006 1.87823 A34 1.91799 -0.00001 0.00012 0.00005 0.00016 1.91816 D1 -0.00001 0.00000 0.00003 -0.00003 -0.00001 -0.00002 D2 3.13858 0.00000 0.00004 -0.00003 0.00001 3.13858 D3 -3.13937 0.00000 -0.00004 0.00001 -0.00003 -3.13941 D4 -0.00078 0.00000 -0.00003 0.00002 -0.00002 -0.00080 D5 -0.00195 0.00000 0.00004 0.00001 0.00005 -0.00190 D6 -3.14070 0.00000 0.00006 0.00003 0.00009 -3.14060 D7 3.13741 0.00000 0.00011 -0.00004 0.00008 3.13749 D8 -0.00134 0.00000 0.00013 -0.00001 0.00012 -0.00121 D9 0.00018 0.00000 -0.00011 0.00007 -0.00004 0.00015 D10 -3.12208 0.00000 -0.00001 0.00005 0.00005 -3.12203 D11 -3.13840 0.00000 -0.00012 0.00007 -0.00005 -3.13846 D12 0.02252 0.00000 -0.00002 0.00005 0.00003 0.02255 D13 0.00159 0.00000 0.00013 -0.00009 0.00004 0.00163 D14 3.11384 -0.00001 0.00007 -0.00010 -0.00002 3.11381 D15 3.12286 -0.00001 0.00001 -0.00007 -0.00006 3.12281 D16 -0.04808 -0.00001 -0.00004 -0.00008 -0.00012 -0.04820 D17 1.44388 0.00000 -0.00020 -0.00085 -0.00106 1.44282 D18 -2.74130 -0.00001 -0.00036 -0.00089 -0.00126 -2.74256 D19 -0.59857 -0.00001 -0.00044 -0.00097 -0.00140 -0.59998 D20 -1.67764 0.00001 -0.00008 -0.00088 -0.00096 -1.67860 D21 0.42037 -0.00001 -0.00025 -0.00091 -0.00116 0.41921 D22 2.56309 -0.00001 -0.00032 -0.00099 -0.00131 2.56178 D23 -0.00360 0.00000 -0.00006 0.00007 0.00000 -0.00359 D24 3.13567 0.00000 -0.00007 0.00008 0.00001 3.13567 D25 -3.11790 0.00000 -0.00001 0.00008 0.00007 -3.11784 D26 0.02136 0.00000 -0.00002 0.00009 0.00007 0.02143 D27 -1.91533 0.00000 0.00041 0.00098 0.00139 -1.91395 D28 0.21618 0.00001 0.00041 0.00098 0.00139 0.21757 D29 2.23729 0.00000 0.00032 0.00088 0.00120 2.23849 D30 1.19768 0.00000 0.00036 0.00097 0.00133 1.19901 D31 -2.95399 0.00000 0.00036 0.00097 0.00133 -2.95266 D32 -0.93288 0.00000 0.00027 0.00087 0.00114 -0.93174 D33 0.00377 0.00000 -0.00002 -0.00002 -0.00005 0.00373 D34 -3.14067 0.00000 -0.00004 -0.00005 -0.00009 -3.14076 D35 -3.13549 0.00000 -0.00001 -0.00004 -0.00005 -3.13554 D36 0.00325 0.00000 -0.00003 -0.00007 -0.00010 0.00316 D37 -0.81065 0.00001 0.00018 0.00089 0.00107 -0.80957 D38 1.17097 0.00000 0.00020 0.00103 0.00123 1.17220 D39 1.30896 0.00000 -0.00009 0.00098 0.00089 1.30984 D40 -2.99261 -0.00001 -0.00007 0.00112 0.00104 -2.99157 D41 -2.97573 0.00000 0.00013 0.00094 0.00106 -2.97467 D42 -0.99412 0.00000 0.00015 0.00108 0.00122 -0.99289 D43 -0.83010 -0.00002 -0.00079 -0.00080 -0.00159 -0.83168 D44 1.32708 -0.00001 -0.00085 -0.00070 -0.00155 1.32554 D45 -2.94530 -0.00003 -0.00092 -0.00082 -0.00174 -2.94705 D46 1.06273 0.00001 0.00054 -0.00009 0.00045 1.06318 D47 -0.88651 -0.00001 0.00067 -0.00021 0.00047 -0.88604 Item Value Threshold Converged? Maximum Force 0.000238 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.003436 0.001800 NO RMS Displacement 0.000824 0.001200 YES Predicted change in Energy=-1.882987D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.013125 -1.005152 -0.018627 2 6 0 1.719577 -1.509913 0.096408 3 6 0 0.607349 -0.645568 0.122053 4 6 0 0.814124 0.740864 0.029804 5 6 0 2.123703 1.239947 -0.088161 6 6 0 3.217502 0.376816 -0.110308 7 1 0 -0.947619 -1.452104 1.345251 8 1 0 3.863958 -1.684222 -0.039304 9 1 0 1.566755 -2.585811 0.164504 10 6 0 -0.745271 -1.252820 0.272674 11 6 0 -0.298887 1.754121 0.012202 12 1 0 2.286443 2.314793 -0.165473 13 1 0 4.226340 0.774714 -0.201198 14 1 0 -0.389998 2.215289 -0.995465 15 8 0 -1.580688 1.241687 0.374173 16 16 0 -2.091905 -0.193506 -0.350379 17 8 0 -1.944258 -0.098185 -1.803656 18 1 0 -0.799843 -2.233748 -0.239680 19 1 0 -0.142593 2.551633 0.770024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393299 0.000000 3 C 2.436565 1.408830 0.000000 4 C 2.808295 2.426989 1.404798 0.000000 5 C 2.415859 2.785518 2.428721 1.406413 0.000000 6 C 1.400004 2.417903 2.812856 2.434829 1.393515 7 H 4.212769 2.945655 2.136501 3.105358 4.328375 8 H 1.088798 2.155730 3.422038 3.897089 3.403181 9 H 2.150351 1.088830 2.164904 3.413410 3.874333 10 C 3.777795 2.484480 1.490309 2.542730 3.817735 11 C 4.310912 3.838646 2.567457 1.505255 2.478586 12 H 3.401715 3.875344 3.415518 2.164049 1.089842 13 H 2.161747 3.404696 3.901127 3.420194 2.156456 14 H 4.786095 4.418102 3.229249 2.162179 2.844852 15 O 5.128908 4.305833 2.900483 2.470736 3.733131 16 S 5.179783 4.057085 2.777323 3.076132 4.460369 17 O 5.346453 4.361983 3.243251 3.416760 4.613222 18 H 4.012111 2.642796 2.152523 3.394971 4.542756 19 H 4.819880 4.518582 3.347293 2.177640 2.755558 6 7 8 9 10 6 C 0.000000 7 H 4.776174 0.000000 8 H 2.161209 5.012199 0.000000 9 H 3.402595 3.000255 2.476196 0.000000 10 C 4.301855 1.109540 4.639874 2.670960 0.000000 11 C 3.778488 3.532386 5.399457 4.726397 3.051033 12 H 2.150737 5.189505 4.300766 4.964147 4.702247 13 H 1.088273 5.841240 2.490763 4.301194 5.390025 14 H 4.144580 4.386304 5.849494 5.312719 3.709741 15 O 4.899526 2.932623 6.194843 4.959849 2.632639 16 S 5.345344 2.401795 6.147463 4.401593 1.823120 17 O 5.453147 3.569594 6.274059 4.731717 2.661184 18 H 4.792791 1.773361 4.700337 2.426541 1.108018 19 H 4.098177 4.124180 5.886419 5.448106 3.883869 11 12 13 14 15 11 C 0.000000 12 H 2.651387 0.000000 13 H 4.634917 2.477160 0.000000 14 H 1.111922 2.803948 4.900684 0.000000 15 O 1.427104 4.049380 5.854118 2.059503 0.000000 16 S 2.672008 5.049325 6.393741 3.019092 1.687037 17 O 3.071746 5.138573 6.434758 2.901906 2.582707 18 H 4.027096 5.497262 5.857888 4.531348 3.614578 19 H 1.111191 2.613707 4.815422 1.814191 1.985139 16 17 18 19 16 S 0.000000 17 O 1.463864 0.000000 18 H 2.417491 2.883805 0.000000 19 H 3.548366 4.109909 4.934708 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 -2.954769 -0.861202 0.130934 2 6 0 -1.716261 -1.443384 -0.130682 3 6 0 -0.557564 -0.651130 -0.251332 4 6 0 -0.661196 0.742119 -0.104446 5 6 0 -1.915692 1.319567 0.161620 6 6 0 -3.056376 0.527460 0.276898 7 1 0 0.806681 -1.516625 -1.649327 8 1 0 -3.842228 -1.485112 0.223849 9 1 0 -1.643065 -2.524196 -0.240401 10 6 0 0.729112 -1.338201 -0.556978 11 6 0 0.512609 1.681524 -0.178571 12 1 0 -1.997857 2.399673 0.281511 13 1 0 -4.021887 0.985692 0.482202 14 1 0 0.737044 2.104527 0.824956 15 8 0 1.713620 1.100084 -0.684661 16 16 0 2.199953 -0.386466 -0.052407 17 8 0 2.208817 -0.327016 1.410223 18 1 0 0.770646 -2.336014 -0.077032 19 1 0 0.332749 2.510452 -0.896398 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1430826 0.7383295 0.6169454 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 343.1659898436 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: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 3\Endo cycloaddition\endo_product_opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000075 -0.000058 -0.000030 Ang= 0.01 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) = -0.780074164317E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-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 -0.000004607 -0.000007726 0.000002227 2 6 0.000006096 0.000001753 0.000004600 3 6 -0.000003987 0.000020629 -0.000006655 4 6 0.000022473 0.000004781 -0.000000789 5 6 -0.000006644 -0.000008902 0.000006710 6 6 -0.000000844 0.000009026 -0.000004560 7 1 -0.000009105 -0.000000315 -0.000002277 8 1 -0.000000754 -0.000001371 -0.000001026 9 1 -0.000002311 0.000001234 -0.000002469 10 6 -0.000005346 -0.000015819 -0.000009818 11 6 0.000009886 0.000013377 -0.000011524 12 1 -0.000004250 -0.000004748 0.000004563 13 1 -0.000004177 0.000000808 0.000002242 14 1 0.000008270 -0.000011902 0.000005447 15 8 -0.000022094 0.000007097 0.000028114 16 16 0.000023003 -0.000035745 -0.000026141 17 8 -0.000008927 0.000012202 0.000030550 18 1 0.000000699 0.000024132 0.000005274 19 1 0.000002619 -0.000008510 -0.000024470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035745 RMS 0.000012507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030434 RMS 0.000008375 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 2 3 4 5 6 7 8 9 DE= -2.63D-07 DEPred=-1.88D-07 R= 1.40D+00 Trust test= 1.40D+00 RLast= 5.99D-03 DXMaxT set to 6.94D-01 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00194 0.00527 0.01335 0.01481 0.01703 Eigenvalues --- 0.02108 0.02120 0.02135 0.02159 0.02161 Eigenvalues --- 0.02176 0.04066 0.05187 0.05422 0.06734 Eigenvalues --- 0.07086 0.10372 0.11147 0.11319 0.12482 Eigenvalues --- 0.14461 0.15977 0.16000 0.16020 0.16200 Eigenvalues --- 0.19766 0.21157 0.22002 0.22455 0.23121 Eigenvalues --- 0.24361 0.24980 0.29989 0.30392 0.33593 Eigenvalues --- 0.33873 0.34315 0.34946 0.35015 0.35217 Eigenvalues --- 0.35269 0.35344 0.36718 0.40604 0.41300 Eigenvalues --- 0.43921 0.46053 0.46257 0.51915 0.59130 Eigenvalues --- 0.74554 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.11275555D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.51785 -0.47595 -0.10392 0.08686 -0.02484 Iteration 1 RMS(Cart)= 0.00104260 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63295 -0.00001 -0.00003 0.00000 -0.00003 2.63293 R2 2.64562 0.00001 0.00000 0.00003 0.00003 2.64566 R3 2.05753 0.00000 0.00001 0.00000 0.00002 2.05755 R4 2.66230 0.00000 0.00001 0.00005 0.00007 2.66237 R5 2.05759 0.00000 -0.00001 0.00001 0.00000 2.05759 R6 2.65468 -0.00001 -0.00003 -0.00002 -0.00005 2.65463 R7 2.81628 0.00000 -0.00005 0.00003 -0.00002 2.81626 R8 2.65774 -0.00002 0.00001 -0.00005 -0.00003 2.65770 R9 2.84452 0.00000 0.00003 -0.00011 -0.00008 2.84444 R10 2.63336 -0.00001 0.00001 -0.00002 -0.00002 2.63335 R11 2.05950 -0.00001 -0.00001 -0.00001 -0.00002 2.05948 R12 2.05654 0.00000 0.00000 -0.00001 -0.00001 2.05653 R13 2.09673 0.00000 -0.00003 0.00000 -0.00003 2.09670 R14 3.44520 -0.00002 0.00017 0.00001 0.00019 3.44538 R15 2.09385 -0.00002 -0.00010 -0.00001 -0.00012 2.09373 R16 2.10123 -0.00001 0.00001 -0.00002 -0.00002 2.10121 R17 2.69684 0.00003 0.00001 0.00006 0.00007 2.69691 R18 2.09985 -0.00002 0.00002 -0.00004 -0.00002 2.09983 R19 3.18804 0.00001 -0.00012 0.00000 -0.00012 3.18791 R20 2.76630 -0.00003 -0.00024 -0.00001 -0.00025 2.76605 A1 2.09272 0.00000 0.00001 -0.00001 0.00000 2.09272 A2 2.09568 0.00000 -0.00001 0.00001 0.00000 2.09569 A3 2.09478 0.00000 -0.00001 0.00000 -0.00001 2.09477 A4 2.10853 0.00000 0.00004 0.00000 0.00004 2.10856 A5 2.08684 0.00000 -0.00003 0.00001 -0.00001 2.08683 A6 2.08781 0.00000 -0.00001 -0.00002 -0.00002 2.08779 A7 2.08071 0.00000 -0.00006 -0.00003 -0.00009 2.08062 A8 2.05825 -0.00001 -0.00014 -0.00008 -0.00021 2.05804 A9 2.14405 0.00001 0.00020 0.00010 0.00030 2.14435 A10 2.08609 0.00000 0.00006 0.00003 0.00009 2.08617 A11 2.16070 -0.00001 -0.00010 -0.00002 -0.00012 2.16057 A12 2.03605 0.00000 0.00004 -0.00001 0.00004 2.03609 A13 2.10879 0.00000 -0.00002 0.00001 -0.00001 2.10878 A14 2.08860 -0.00001 0.00003 -0.00004 -0.00001 2.08859 A15 2.08579 0.00000 -0.00002 0.00003 0.00002 2.08581 A16 2.08954 0.00000 -0.00003 0.00000 -0.00003 2.08951 A17 2.09637 0.00000 0.00001 0.00001 0.00001 2.09639 A18 2.09727 0.00000 0.00002 -0.00001 0.00001 2.09729 A19 1.91390 0.00001 -0.00004 0.00001 -0.00003 1.91387 A20 1.98133 0.00000 -0.00001 0.00020 0.00019 1.98152 A21 1.93767 0.00000 0.00007 -0.00008 -0.00001 1.93766 A22 1.87551 -0.00001 -0.00008 -0.00009 -0.00017 1.87534 A23 1.85356 0.00000 0.00012 0.00001 0.00013 1.85369 A24 1.89652 0.00000 -0.00006 -0.00006 -0.00012 1.89639 A25 1.92876 -0.00001 0.00007 -0.00007 0.00000 1.92876 A26 2.00364 0.00000 -0.00016 -0.00010 -0.00026 2.00339 A27 1.95104 0.00000 0.00020 -0.00003 0.00017 1.95121 A28 1.88093 0.00001 0.00004 0.00012 0.00016 1.88109 A29 1.90912 0.00000 -0.00007 -0.00002 -0.00008 1.90903 A30 1.78346 0.00000 -0.00010 0.00012 0.00002 1.78348 A31 2.05863 -0.00002 -0.00004 -0.00008 -0.00012 2.05850 A32 1.69482 0.00000 0.00000 0.00013 0.00013 1.69494 A33 1.87823 0.00002 0.00005 -0.00001 0.00004 1.87827 A34 1.91816 -0.00001 0.00001 -0.00007 -0.00006 1.91810 D1 -0.00002 0.00000 -0.00001 0.00005 0.00004 0.00002 D2 3.13858 0.00000 0.00000 0.00002 0.00002 3.13860 D3 -3.13941 0.00000 -0.00001 0.00001 0.00000 -3.13941 D4 -0.00080 0.00000 0.00000 -0.00002 -0.00002 -0.00082 D5 -0.00190 0.00000 0.00000 -0.00003 -0.00003 -0.00193 D6 -3.14060 0.00000 0.00002 -0.00007 -0.00005 -3.14065 D7 3.13749 0.00000 0.00000 0.00001 0.00001 3.13750 D8 -0.00121 0.00000 0.00002 -0.00003 -0.00001 -0.00122 D9 0.00015 0.00000 0.00003 -0.00001 0.00002 0.00017 D10 -3.12203 0.00000 0.00008 0.00005 0.00013 -3.12190 D11 -3.13846 0.00000 0.00003 0.00001 0.00004 -3.13842 D12 0.02255 0.00000 0.00008 0.00008 0.00015 0.02270 D13 0.00163 0.00000 -0.00005 -0.00004 -0.00009 0.00154 D14 3.11381 0.00000 -0.00012 -0.00007 -0.00019 3.11362 D15 3.12281 0.00000 -0.00011 -0.00011 -0.00022 3.12259 D16 -0.04820 0.00000 -0.00018 -0.00014 -0.00031 -0.04851 D17 1.44282 0.00000 -0.00040 -0.00095 -0.00135 1.44147 D18 -2.74256 0.00000 -0.00054 -0.00093 -0.00146 -2.74402 D19 -0.59998 0.00000 -0.00057 -0.00092 -0.00149 -0.60147 D20 -1.67860 0.00000 -0.00034 -0.00089 -0.00123 -1.67983 D21 0.41921 -0.00001 -0.00048 -0.00086 -0.00134 0.41786 D22 2.56178 -0.00001 -0.00051 -0.00086 -0.00137 2.56041 D23 -0.00359 0.00000 0.00004 0.00006 0.00011 -0.00349 D24 3.13567 0.00000 0.00005 0.00008 0.00013 3.13580 D25 -3.11784 0.00000 0.00011 0.00009 0.00020 -3.11764 D26 0.02143 0.00000 0.00012 0.00011 0.00022 0.02165 D27 -1.91395 0.00000 0.00080 0.00102 0.00183 -1.91212 D28 0.21757 0.00001 0.00079 0.00105 0.00184 0.21942 D29 2.23849 0.00001 0.00070 0.00112 0.00182 2.24031 D30 1.19901 0.00000 0.00073 0.00100 0.00173 1.20074 D31 -2.95266 0.00001 0.00072 0.00103 0.00175 -2.95091 D32 -0.93174 0.00001 0.00063 0.00109 0.00172 -0.93001 D33 0.00373 0.00000 -0.00002 -0.00003 -0.00005 0.00368 D34 -3.14076 0.00000 -0.00004 0.00002 -0.00002 -3.14078 D35 -3.13554 0.00000 -0.00002 -0.00005 -0.00007 -3.13561 D36 0.00316 0.00000 -0.00005 0.00000 -0.00005 0.00311 D37 -0.80957 0.00000 0.00047 0.00089 0.00136 -0.80821 D38 1.17220 -0.00001 0.00049 0.00087 0.00136 1.17356 D39 1.30984 0.00001 0.00036 0.00097 0.00133 1.31117 D40 -2.99157 0.00000 0.00038 0.00094 0.00132 -2.99024 D41 -2.97467 0.00000 0.00043 0.00091 0.00133 -2.97333 D42 -0.99289 0.00000 0.00045 0.00088 0.00133 -0.99156 D43 -0.83168 -0.00001 -0.00082 -0.00086 -0.00167 -0.83335 D44 1.32554 -0.00001 -0.00080 -0.00093 -0.00173 1.32381 D45 -2.94705 -0.00001 -0.00091 -0.00085 -0.00176 -2.94880 D46 1.06318 0.00000 0.00023 -0.00008 0.00015 1.06332 D47 -0.88604 -0.00002 0.00017 -0.00010 0.00007 -0.88598 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.004474 0.001800 NO RMS Displacement 0.001043 0.001200 YES Predicted change in Energy=-8.880485D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.013246 -1.005113 -0.018223 2 6 0 1.719664 -1.509838 0.096417 3 6 0 0.607393 -0.645482 0.121786 4 6 0 0.814299 0.740907 0.029625 5 6 0 2.123898 1.240001 -0.087856 6 6 0 3.217695 0.376873 -0.109742 7 1 0 -0.947019 -1.453584 1.344587 8 1 0 3.864076 -1.684207 -0.038682 9 1 0 1.566806 -2.585739 0.164406 10 6 0 -0.745110 -1.253027 0.272179 11 6 0 -0.298729 1.754073 0.011512 12 1 0 2.286648 2.314849 -0.164971 13 1 0 4.226563 0.774762 -0.200279 14 1 0 -0.390634 2.213870 -0.996699 15 8 0 -1.580116 1.241742 0.375247 16 16 0 -2.092381 -0.193199 -0.348909 17 8 0 -1.946625 -0.097505 -1.802220 18 1 0 -0.799815 -2.233231 -0.241411 19 1 0 -0.142045 2.552684 0.768078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393285 0.000000 3 C 2.436609 1.408865 0.000000 4 C 2.808245 2.426931 1.404770 0.000000 5 C 2.415849 2.785494 2.428742 1.406395 0.000000 6 C 1.400022 2.417907 2.812915 2.434801 1.393506 7 H 4.212133 2.944875 2.136461 3.105987 4.328721 8 H 1.088807 2.155727 3.422087 3.897048 3.403180 9 H 2.150331 1.088831 2.164922 3.413357 3.874310 10 C 3.777702 2.484342 1.490299 2.542904 3.817855 11 C 4.310820 3.838519 2.567310 1.505213 2.478562 12 H 3.401709 3.875309 3.415507 2.164018 1.089831 13 H 2.161767 3.404698 3.901181 3.420168 2.156452 14 H 4.785987 4.417495 3.228462 2.162135 2.845574 15 O 5.128561 4.305518 2.900181 2.470529 3.732853 16 S 5.180346 4.057529 2.777570 3.076465 4.460855 17 O 5.348525 4.363621 3.244239 3.417791 4.614881 18 H 4.012172 2.642954 2.152462 3.394749 4.542579 19 H 4.819963 4.518979 3.347778 2.177715 2.755043 6 7 8 9 10 6 C 0.000000 7 H 4.776032 0.000000 8 H 2.161229 5.011312 0.000000 9 H 3.402597 2.998986 2.476177 0.000000 10 C 4.301890 1.109526 4.639735 2.670710 0.000000 11 C 3.778442 3.533613 5.399374 4.726264 3.051204 12 H 2.150732 5.190033 4.300777 4.964114 4.702381 13 H 1.088268 5.841069 2.490791 4.301194 5.390053 14 H 4.145032 4.386502 5.849390 5.311873 3.708784 15 O 4.899204 2.933464 6.194492 4.959555 2.632817 16 S 5.345942 2.401740 6.148067 4.401976 1.823218 17 O 5.455247 3.569392 6.276300 4.733194 2.661203 18 H 4.792742 1.773389 4.700469 2.426901 1.107956 19 H 4.097874 4.126805 5.886520 5.448668 3.884975 11 12 13 14 15 11 C 0.000000 12 H 2.651375 0.000000 13 H 4.634887 2.477173 0.000000 14 H 1.111913 2.805318 4.901411 0.000000 15 O 1.427143 4.049105 5.853787 2.059645 0.000000 16 S 2.671883 5.049756 6.394380 3.018204 1.686972 17 O 3.071404 5.140100 6.437027 2.900418 2.582493 18 H 4.026617 5.497011 5.857832 4.529304 3.614494 19 H 1.111180 2.612604 4.814921 1.814120 1.985178 16 17 18 19 16 S 0.000000 17 O 1.463733 0.000000 18 H 2.417439 2.883162 0.000000 19 H 3.548428 4.109311 4.935251 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 -2.955064 -0.861241 0.130811 2 6 0 -1.716452 -1.443444 -0.130189 3 6 0 -0.557670 -0.651210 -0.250572 4 6 0 -0.661460 0.742031 -0.103997 5 6 0 -1.916053 1.319550 0.161363 6 6 0 -3.056773 0.527472 0.276387 7 1 0 0.806109 -1.518468 -1.647867 8 1 0 -3.842554 -1.485154 0.223515 9 1 0 -1.643197 -2.524282 -0.239621 10 6 0 0.728927 -1.338621 -0.555738 11 6 0 0.512417 1.681316 -0.177646 12 1 0 -1.998259 2.399684 0.280875 13 1 0 -4.022373 0.985741 0.481166 14 1 0 0.737498 2.103047 0.826263 15 8 0 1.712896 1.099978 -0.685221 16 16 0 2.200180 -0.386273 -0.053172 17 8 0 2.210792 -0.326336 1.409295 18 1 0 0.770716 -2.335681 -0.074394 19 1 0 0.332449 2.511211 -0.894309 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1437553 0.7381717 0.6167888 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 343.1618874014 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: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 3\Endo cycloaddition\endo_product_opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000081 -0.000075 -0.000033 Ang= 0.01 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) = -0.780075588588E-01 A.U. after 11 cycles NFock= 10 Conv=0.86D-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 0.000003720 0.000001155 0.000002160 2 6 0.000000171 0.000004309 0.000002978 3 6 0.000035106 -0.000019679 -0.000003206 4 6 0.000002604 0.000002180 0.000001524 5 6 0.000014455 -0.000010432 0.000004019 6 6 -0.000002762 -0.000001955 -0.000002960 7 1 -0.000006992 -0.000008095 0.000003049 8 1 -0.000003950 0.000002083 -0.000001906 9 1 -0.000002253 0.000001115 -0.000000933 10 6 -0.000040245 0.000047241 -0.000020251 11 6 -0.000026955 0.000020115 -0.000004976 12 1 -0.000001801 0.000000998 0.000002213 13 1 -0.000002341 0.000000032 0.000002266 14 1 0.000002796 -0.000010421 0.000000379 15 8 -0.000000374 0.000048639 0.000033628 16 16 0.000013578 -0.000075650 0.000094702 17 8 0.000009657 0.000016170 -0.000089843 18 1 0.000003739 -0.000004549 -0.000003819 19 1 0.000001845 -0.000013256 -0.000019025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094702 RMS 0.000024830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000091223 RMS 0.000012608 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 2 3 4 5 6 7 8 9 10 DE= -1.42D-07 DEPred=-8.88D-08 R= 1.60D+00 Trust test= 1.60D+00 RLast= 7.15D-03 DXMaxT set to 6.94D-01 ITU= 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00105 0.00374 0.01332 0.01474 0.01637 Eigenvalues --- 0.02094 0.02117 0.02134 0.02160 0.02162 Eigenvalues --- 0.02176 0.04008 0.05163 0.05422 0.06780 Eigenvalues --- 0.07070 0.10420 0.11128 0.11515 0.12456 Eigenvalues --- 0.13771 0.15978 0.16000 0.16019 0.16096 Eigenvalues --- 0.20566 0.21024 0.22003 0.22504 0.23599 Eigenvalues --- 0.24687 0.24811 0.30269 0.30786 0.33586 Eigenvalues --- 0.33903 0.34293 0.34932 0.35102 0.35230 Eigenvalues --- 0.35311 0.35445 0.37544 0.40420 0.41787 Eigenvalues --- 0.43986 0.46134 0.46408 0.52357 0.61113 Eigenvalues --- 1.02920 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.58439761D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.17607 -1.11894 -0.16814 0.12962 -0.01860 Iteration 1 RMS(Cart)= 0.00200909 RMS(Int)= 0.00000236 Iteration 2 RMS(Cart)= 0.00000288 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63293 0.00000 0.00000 -0.00005 -0.00005 2.63288 R2 2.64566 0.00000 0.00008 -0.00004 0.00004 2.64569 R3 2.05755 0.00000 0.00002 -0.00002 0.00001 2.05755 R4 2.66237 -0.00001 0.00009 0.00000 0.00008 2.66245 R5 2.05759 0.00000 0.00001 -0.00001 0.00000 2.05759 R6 2.65463 0.00000 -0.00003 -0.00002 -0.00006 2.65457 R7 2.81626 0.00001 0.00001 0.00000 0.00001 2.81626 R8 2.65770 0.00001 -0.00001 0.00004 0.00003 2.65773 R9 2.84444 0.00002 -0.00006 0.00011 0.00004 2.84448 R10 2.63335 0.00000 0.00002 -0.00004 -0.00002 2.63333 R11 2.05948 0.00000 -0.00002 0.00000 -0.00001 2.05947 R12 2.05653 0.00000 -0.00001 -0.00001 -0.00002 2.05651 R13 2.09670 0.00001 -0.00002 0.00001 -0.00001 2.09669 R14 3.44538 -0.00004 0.00014 -0.00005 0.00009 3.44547 R15 2.09373 0.00001 -0.00014 0.00005 -0.00010 2.09364 R16 2.10121 0.00000 -0.00003 0.00001 -0.00002 2.10120 R17 2.69691 0.00000 0.00009 -0.00004 0.00005 2.69696 R18 2.09983 -0.00002 -0.00006 -0.00002 -0.00008 2.09975 R19 3.18791 0.00004 -0.00009 0.00001 -0.00008 3.18784 R20 2.76605 0.00009 -0.00025 0.00005 -0.00019 2.76586 A1 2.09272 0.00000 0.00000 0.00001 0.00000 2.09272 A2 2.09569 0.00000 0.00000 0.00001 0.00001 2.09570 A3 2.09477 0.00000 0.00001 -0.00002 -0.00001 2.09476 A4 2.10856 0.00000 0.00004 0.00002 0.00006 2.10862 A5 2.08683 0.00000 0.00000 0.00000 -0.00001 2.08682 A6 2.08779 0.00000 -0.00003 -0.00002 -0.00005 2.08774 A7 2.08062 0.00001 -0.00008 -0.00001 -0.00009 2.08053 A8 2.05804 0.00001 -0.00022 -0.00009 -0.00031 2.05774 A9 2.14435 -0.00001 0.00030 0.00010 0.00039 2.14475 A10 2.08617 -0.00001 0.00009 -0.00002 0.00006 2.08624 A11 2.16057 0.00000 -0.00014 -0.00003 -0.00018 2.16039 A12 2.03609 0.00001 0.00006 0.00006 0.00011 2.03620 A13 2.10878 0.00000 0.00000 0.00001 0.00000 2.10878 A14 2.08859 0.00000 -0.00002 0.00000 -0.00002 2.08857 A15 2.08581 0.00000 0.00003 -0.00001 0.00002 2.08583 A16 2.08951 0.00000 -0.00003 0.00000 -0.00003 2.08948 A17 2.09639 0.00000 0.00003 -0.00002 0.00001 2.09640 A18 2.09729 0.00000 0.00000 0.00002 0.00002 2.09731 A19 1.91387 0.00001 -0.00001 -0.00004 -0.00005 1.91382 A20 1.98152 0.00001 0.00025 0.00027 0.00052 1.98204 A21 1.93766 -0.00001 -0.00002 -0.00012 -0.00014 1.93752 A22 1.87534 -0.00001 -0.00022 -0.00003 -0.00025 1.87509 A23 1.85369 0.00000 0.00011 -0.00001 0.00010 1.85379 A24 1.89639 0.00000 -0.00013 -0.00007 -0.00020 1.89619 A25 1.92876 -0.00001 -0.00002 0.00004 0.00002 1.92878 A26 2.00339 0.00001 -0.00025 -0.00015 -0.00040 2.00299 A27 1.95121 0.00000 0.00016 0.00010 0.00026 1.95146 A28 1.88109 0.00001 0.00017 0.00005 0.00022 1.88130 A29 1.90903 0.00000 -0.00009 0.00001 -0.00007 1.90896 A30 1.78348 -0.00001 0.00004 -0.00006 -0.00001 1.78346 A31 2.05850 -0.00002 -0.00019 -0.00019 -0.00038 2.05812 A32 1.69494 0.00001 0.00018 0.00022 0.00039 1.69534 A33 1.87827 0.00000 0.00009 -0.00008 0.00002 1.87828 A34 1.91810 -0.00001 -0.00013 -0.00013 -0.00026 1.91784 D1 0.00002 0.00000 0.00005 0.00001 0.00006 0.00008 D2 3.13860 0.00000 0.00002 0.00001 0.00003 3.13864 D3 -3.13941 0.00000 0.00000 0.00003 0.00004 -3.13937 D4 -0.00082 0.00000 -0.00002 0.00003 0.00001 -0.00082 D5 -0.00193 0.00000 -0.00006 0.00000 -0.00006 -0.00198 D6 -3.14065 0.00000 -0.00009 -0.00001 -0.00010 -3.14075 D7 3.13750 0.00000 -0.00001 -0.00002 -0.00003 3.13747 D8 -0.00122 0.00000 -0.00004 -0.00003 -0.00008 -0.00130 D9 0.00017 0.00000 0.00007 -0.00001 0.00006 0.00023 D10 -3.12190 0.00000 0.00019 -0.00001 0.00019 -3.12171 D11 -3.13842 0.00000 0.00009 0.00000 0.00009 -3.13833 D12 0.02270 0.00000 0.00022 0.00000 0.00022 0.02292 D13 0.00154 0.00000 -0.00017 -0.00001 -0.00018 0.00136 D14 3.11362 0.00000 -0.00028 -0.00005 -0.00034 3.11328 D15 3.12259 0.00001 -0.00031 -0.00001 -0.00032 3.12227 D16 -0.04851 0.00000 -0.00043 -0.00006 -0.00048 -0.04900 D17 1.44147 0.00000 -0.00149 -0.00134 -0.00283 1.43864 D18 -2.74402 0.00000 -0.00161 -0.00123 -0.00284 -2.74686 D19 -0.60147 0.00000 -0.00161 -0.00123 -0.00284 -0.60431 D20 -1.67983 -0.00001 -0.00135 -0.00134 -0.00269 -1.68252 D21 0.41786 -0.00001 -0.00147 -0.00123 -0.00270 0.41516 D22 2.56041 0.00000 -0.00147 -0.00122 -0.00269 2.55772 D23 -0.00349 0.00000 0.00016 0.00002 0.00018 -0.00330 D24 3.13580 0.00000 0.00019 0.00003 0.00022 3.13602 D25 -3.11764 0.00000 0.00027 0.00007 0.00034 -3.11730 D26 0.02165 0.00000 0.00030 0.00007 0.00037 0.02202 D27 -1.91212 0.00001 0.00213 0.00139 0.00352 -1.90860 D28 0.21942 0.00002 0.00215 0.00137 0.00353 0.22294 D29 2.24031 0.00001 0.00215 0.00127 0.00342 2.24373 D30 1.20074 0.00001 0.00202 0.00134 0.00336 1.20410 D31 -2.95091 0.00001 0.00204 0.00133 0.00337 -2.94754 D32 -0.93001 0.00001 0.00204 0.00123 0.00326 -0.92675 D33 0.00368 0.00000 -0.00005 -0.00002 -0.00006 0.00362 D34 -3.14078 0.00000 -0.00002 -0.00001 -0.00002 -3.14081 D35 -3.13561 0.00000 -0.00008 -0.00002 -0.00010 -3.13571 D36 0.00311 0.00000 -0.00005 -0.00001 -0.00006 0.00305 D37 -0.80821 0.00000 0.00152 0.00113 0.00266 -0.80555 D38 1.17356 -0.00001 0.00148 0.00106 0.00254 1.17610 D39 1.31117 0.00001 0.00151 0.00123 0.00274 1.31391 D40 -2.99024 0.00000 0.00147 0.00115 0.00263 -2.98762 D41 -2.97333 0.00000 0.00147 0.00116 0.00263 -2.97071 D42 -0.99156 0.00000 0.00143 0.00108 0.00251 -0.98905 D43 -0.83335 0.00000 -0.00187 -0.00118 -0.00305 -0.83640 D44 1.32381 0.00000 -0.00194 -0.00119 -0.00313 1.32068 D45 -2.94880 0.00000 -0.00195 -0.00118 -0.00314 -2.95194 D46 1.06332 0.00000 0.00012 -0.00001 0.00011 1.06343 D47 -0.88598 -0.00001 -0.00003 0.00002 -0.00001 -0.88599 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.008367 0.001800 NO RMS Displacement 0.002009 0.001200 NO Predicted change in Energy=-1.166996D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.013523 -1.005064 -0.017408 2 6 0 1.719880 -1.509730 0.096493 3 6 0 0.607549 -0.645364 0.121312 4 6 0 0.814605 0.740980 0.029273 5 6 0 2.124302 1.240075 -0.087321 6 6 0 3.218092 0.376941 -0.108666 7 1 0 -0.945873 -1.456562 1.343255 8 1 0 3.864342 -1.684191 -0.037477 9 1 0 1.566943 -2.585632 0.164309 10 6 0 -0.744823 -1.253332 0.271195 11 6 0 -0.298550 1.754024 0.010197 12 1 0 2.287097 2.314931 -0.164130 13 1 0 4.227022 0.774802 -0.198536 14 1 0 -0.392053 2.211167 -0.999065 15 8 0 -1.579131 1.242029 0.377335 16 16 0 -2.093259 -0.192620 -0.345981 17 8 0 -1.951052 -0.096107 -1.799486 18 1 0 -0.799730 -2.232186 -0.244834 19 1 0 -0.141071 2.554678 0.764375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393260 0.000000 3 C 2.436665 1.408909 0.000000 4 C 2.808218 2.426879 1.404740 0.000000 5 C 2.415834 2.785458 2.428775 1.406412 0.000000 6 C 1.400041 2.417904 2.812993 2.434810 1.393497 7 H 4.210946 2.943379 2.136424 3.107254 4.329477 8 H 1.088811 2.155714 3.422145 3.897025 3.403169 9 H 2.150305 1.088831 2.164931 3.413297 3.874274 10 C 3.777578 2.484154 1.490303 2.543153 3.818049 11 C 4.310818 3.838437 2.567182 1.505236 2.478682 12 H 3.401704 3.875267 3.415509 2.164014 1.089824 13 H 2.161784 3.404687 3.901250 3.420179 2.156450 14 H 4.785994 4.416513 3.227106 2.162163 2.847163 15 O 5.128130 4.305174 2.899891 2.470257 3.732469 16 S 5.181433 4.058398 2.778076 3.077028 4.461765 17 O 5.352477 4.366785 3.246165 3.419640 4.617944 18 H 4.012287 2.643271 2.152325 3.394250 4.542177 19 H 4.820209 4.519803 3.348766 2.177887 2.754175 6 7 8 9 10 6 C 0.000000 7 H 4.775815 0.000000 8 H 2.161243 5.009631 0.000000 9 H 3.402594 2.996490 2.476158 0.000000 10 C 4.301951 1.109520 4.639539 2.670339 0.000000 11 C 3.778525 3.536090 5.399376 4.726142 3.051470 12 H 2.150729 5.191191 4.300782 4.964072 4.702611 13 H 1.088260 5.840800 2.490808 4.301185 5.390104 14 H 4.146124 4.386960 5.849390 5.310403 3.706853 15 O 4.898767 2.935373 6.194048 4.959248 2.633280 16 S 5.347071 2.401575 6.149225 4.402724 1.823265 17 O 5.459185 3.569040 6.280565 4.736086 2.661180 18 H 4.792596 1.773408 4.700730 2.427645 1.107906 19 H 4.097404 4.131931 5.886791 5.449787 3.886990 11 12 13 14 15 11 C 0.000000 12 H 2.651523 0.000000 13 H 4.635002 2.477194 0.000000 14 H 1.111905 2.808154 4.903044 0.000000 15 O 1.427171 4.048706 5.853318 2.059820 0.000000 16 S 2.671567 5.050584 6.395592 3.016424 1.686930 17 O 3.070619 5.142898 6.441282 2.897355 2.582147 18 H 4.025679 5.496480 5.857675 4.525312 3.614517 19 H 1.111140 2.610670 4.814082 1.814032 1.985161 16 17 18 19 16 S 0.000000 17 O 1.463630 0.000000 18 H 2.417287 2.881895 0.000000 19 H 3.548462 4.108050 4.936234 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 -2.955714 -0.861211 0.130524 2 6 0 -1.716932 -1.443526 -0.129285 3 6 0 -0.557969 -0.651397 -0.249127 4 6 0 -0.661888 0.741866 -0.103131 5 6 0 -1.916699 1.319563 0.160892 6 6 0 -3.057533 0.527588 0.275381 7 1 0 0.804976 -1.522224 -1.644958 8 1 0 -3.843286 -1.485072 0.222842 9 1 0 -1.643609 -2.524413 -0.238190 10 6 0 0.728556 -1.339399 -0.553276 11 6 0 0.512266 1.680909 -0.175882 12 1 0 -1.998956 2.399761 0.279738 13 1 0 -4.023286 0.985967 0.479142 14 1 0 0.738662 2.100172 0.828756 15 8 0 1.711705 1.099840 -0.686297 16 16 0 2.200559 -0.386032 -0.054682 17 8 0 2.214448 -0.325039 1.407611 18 1 0 0.770729 -2.335046 -0.069165 19 1 0 0.332088 2.512598 -0.890347 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1449726 0.7378586 0.6164806 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 343.1512351815 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: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 3\Endo cycloaddition\endo_product_opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000157 -0.000137 -0.000042 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) = -0.780077493736E-01 A.U. after 12 cycles NFock= 11 Conv=0.80D-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 0.000012777 0.000010025 -0.000000337 2 6 -0.000010671 0.000005380 0.000002733 3 6 0.000066246 -0.000043045 -0.000001003 4 6 -0.000016147 0.000024662 0.000000761 5 6 0.000003920 -0.000016521 0.000003426 6 6 -0.000011993 -0.000007818 -0.000000028 7 1 -0.000000283 -0.000015605 0.000009289 8 1 -0.000004986 0.000003621 -0.000001448 9 1 -0.000000660 -0.000000732 0.000001575 10 6 -0.000066253 0.000107018 -0.000023463 11 6 -0.000032238 0.000004633 -0.000002213 12 1 -0.000001892 0.000003510 -0.000000859 13 1 0.000000265 0.000000485 0.000001549 14 1 0.000006512 -0.000008733 -0.000005689 15 8 0.000024912 0.000069259 0.000041235 16 16 -0.000015188 -0.000103817 0.000196768 17 8 0.000030797 0.000016713 -0.000198320 18 1 0.000005205 -0.000037510 -0.000016004 19 1 0.000009675 -0.000011527 -0.000007971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000198320 RMS 0.000046907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000201043 RMS 0.000023264 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 2 3 4 5 6 7 8 9 10 11 DE= -1.91D-07 DEPred=-1.17D-07 R= 1.63D+00 Trust test= 1.63D+00 RLast= 1.37D-02 DXMaxT set to 6.94D-01 ITU= 0 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00056 0.00347 0.01333 0.01475 0.01637 Eigenvalues --- 0.02092 0.02117 0.02134 0.02159 0.02163 Eigenvalues --- 0.02176 0.03988 0.05065 0.05396 0.06827 Eigenvalues --- 0.07056 0.10455 0.11114 0.11740 0.12480 Eigenvalues --- 0.13242 0.15973 0.16000 0.16011 0.16046 Eigenvalues --- 0.20168 0.20986 0.22002 0.22515 0.22907 Eigenvalues --- 0.24633 0.25001 0.29884 0.31171 0.33468 Eigenvalues --- 0.33872 0.34095 0.35013 0.35132 0.35235 Eigenvalues --- 0.35338 0.36220 0.37507 0.41114 0.42077 Eigenvalues --- 0.44249 0.46083 0.46426 0.52801 0.62159 Eigenvalues --- 1.21298 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-5.79714966D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.66600 -2.05618 -0.14709 0.57544 -0.03817 Iteration 1 RMS(Cart)= 0.00325429 RMS(Int)= 0.00000625 Iteration 2 RMS(Cart)= 0.00000770 RMS(Int)= 0.00000151 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63288 0.00000 -0.00009 0.00006 -0.00003 2.63285 R2 2.64569 -0.00001 -0.00001 0.00007 0.00006 2.64576 R3 2.05755 -0.00001 -0.00002 0.00002 0.00000 2.05756 R4 2.66245 -0.00001 0.00005 0.00003 0.00007 2.66253 R5 2.05759 0.00000 0.00000 0.00001 0.00000 2.05760 R6 2.65457 0.00001 -0.00009 0.00003 -0.00006 2.65451 R7 2.81626 0.00002 0.00003 0.00005 0.00008 2.81635 R8 2.65773 -0.00001 0.00001 0.00000 0.00001 2.65774 R9 2.84448 0.00000 0.00007 -0.00009 -0.00002 2.84446 R10 2.63333 -0.00001 -0.00007 0.00005 -0.00002 2.63331 R11 2.05947 0.00000 -0.00002 0.00001 0.00000 2.05947 R12 2.05651 0.00000 -0.00003 0.00003 0.00000 2.05651 R13 2.09669 0.00001 0.00002 0.00001 0.00003 2.09672 R14 3.44547 -0.00005 -0.00013 -0.00004 -0.00017 3.44530 R15 2.09364 0.00004 -0.00004 0.00008 0.00005 2.09369 R16 2.10120 0.00000 -0.00003 0.00002 -0.00001 2.10118 R17 2.69696 -0.00001 0.00004 -0.00001 0.00003 2.69699 R18 2.09975 -0.00001 -0.00015 0.00002 -0.00013 2.09962 R19 3.18784 0.00006 0.00005 0.00007 0.00012 3.18795 R20 2.76586 0.00020 -0.00001 0.00009 0.00008 2.76594 A1 2.09272 0.00000 -0.00001 0.00000 -0.00002 2.09271 A2 2.09570 0.00000 0.00002 0.00000 0.00002 2.09571 A3 2.09476 0.00000 -0.00001 0.00001 0.00000 2.09476 A4 2.10862 -0.00001 0.00005 0.00000 0.00005 2.10867 A5 2.08682 0.00000 0.00002 0.00000 0.00001 2.08684 A6 2.08774 0.00000 -0.00007 0.00000 -0.00006 2.08768 A7 2.08053 0.00001 -0.00006 -0.00001 -0.00007 2.08046 A8 2.05774 0.00002 -0.00030 -0.00007 -0.00036 2.05737 A9 2.14475 -0.00003 0.00035 0.00008 0.00043 2.14517 A10 2.08624 -0.00001 0.00001 0.00004 0.00005 2.08628 A11 2.16039 0.00001 -0.00015 -0.00003 -0.00019 2.16020 A12 2.03620 0.00000 0.00014 0.00000 0.00014 2.03634 A13 2.10878 0.00000 0.00003 -0.00001 0.00002 2.10880 A14 2.08857 0.00000 -0.00006 0.00000 -0.00006 2.08850 A15 2.08583 0.00000 0.00003 0.00001 0.00005 2.08588 A16 2.08948 0.00001 -0.00002 -0.00001 -0.00003 2.08944 A17 2.09640 0.00000 0.00000 0.00001 0.00001 2.09641 A18 2.09731 0.00000 0.00001 0.00001 0.00002 2.09733 A19 1.91382 0.00000 -0.00003 -0.00006 -0.00009 1.91373 A20 1.98204 0.00002 0.00079 0.00021 0.00100 1.98303 A21 1.93752 -0.00002 -0.00030 -0.00010 -0.00039 1.93713 A22 1.87509 0.00000 -0.00029 0.00004 -0.00024 1.87485 A23 1.85379 0.00000 -0.00001 -0.00002 -0.00003 1.85376 A24 1.89619 0.00000 -0.00021 -0.00009 -0.00030 1.89589 A25 1.92878 -0.00001 -0.00004 -0.00003 -0.00006 1.92872 A26 2.00299 0.00001 -0.00039 -0.00020 -0.00060 2.00239 A27 1.95146 -0.00001 0.00017 0.00003 0.00021 1.95167 A28 1.88130 0.00001 0.00025 0.00019 0.00043 1.88174 A29 1.90896 0.00001 -0.00002 0.00000 -0.00002 1.90894 A30 1.78346 0.00000 0.00005 0.00002 0.00007 1.78353 A31 2.05812 -0.00002 -0.00057 -0.00021 -0.00078 2.05734 A32 1.69534 0.00001 0.00061 0.00004 0.00065 1.69599 A33 1.87828 -0.00001 0.00000 -0.00015 -0.00014 1.87814 A34 1.91784 -0.00001 -0.00045 -0.00012 -0.00057 1.91727 D1 0.00008 0.00000 0.00008 0.00002 0.00010 0.00018 D2 3.13864 0.00000 0.00004 0.00004 0.00008 3.13871 D3 -3.13937 0.00000 0.00008 0.00001 0.00008 -3.13929 D4 -0.00082 0.00000 0.00003 0.00003 0.00006 -0.00076 D5 -0.00198 0.00000 -0.00009 0.00003 -0.00006 -0.00205 D6 -3.14075 0.00000 -0.00017 0.00002 -0.00015 -3.14090 D7 3.13747 0.00000 -0.00008 0.00004 -0.00004 3.13742 D8 -0.00130 0.00000 -0.00016 0.00003 -0.00013 -0.00143 D9 0.00023 0.00000 0.00008 -0.00006 0.00002 0.00024 D10 -3.12171 -0.00001 0.00020 -0.00004 0.00017 -3.12154 D11 -3.13833 0.00000 0.00013 -0.00009 0.00004 -3.13829 D12 0.02292 0.00000 0.00025 -0.00006 0.00019 0.02311 D13 0.00136 0.00000 -0.00024 0.00007 -0.00017 0.00119 D14 3.11328 0.00000 -0.00042 0.00008 -0.00034 3.11294 D15 3.12227 0.00001 -0.00038 0.00004 -0.00034 3.12193 D16 -0.04900 0.00001 -0.00056 0.00005 -0.00051 -0.04951 D17 1.43864 -0.00001 -0.00374 -0.00128 -0.00503 1.43361 D18 -2.74686 0.00000 -0.00361 -0.00113 -0.00473 -2.75159 D19 -0.60431 0.00001 -0.00353 -0.00117 -0.00470 -0.60901 D20 -1.68252 -0.00001 -0.00361 -0.00125 -0.00486 -1.68738 D21 0.41516 0.00000 -0.00347 -0.00110 -0.00457 0.41059 D22 2.55772 0.00000 -0.00340 -0.00114 -0.00454 2.55318 D23 -0.00330 0.00000 0.00023 -0.00003 0.00021 -0.00310 D24 3.13602 0.00000 0.00028 -0.00003 0.00025 3.13627 D25 -3.11730 0.00000 0.00041 -0.00004 0.00038 -3.11693 D26 0.02202 0.00000 0.00046 -0.00004 0.00042 0.02244 D27 -1.90860 0.00000 0.00441 0.00116 0.00557 -1.90303 D28 0.22294 0.00001 0.00442 0.00124 0.00566 0.22860 D29 2.24373 0.00001 0.00434 0.00116 0.00550 2.24923 D30 1.20410 0.00000 0.00423 0.00117 0.00540 1.20950 D31 -2.94754 0.00001 0.00424 0.00125 0.00549 -2.94205 D32 -0.92675 0.00001 0.00416 0.00117 0.00532 -0.92143 D33 0.00362 0.00000 -0.00007 -0.00002 -0.00009 0.00352 D34 -3.14081 0.00000 0.00001 -0.00002 0.00000 -3.14081 D35 -3.13571 0.00000 -0.00012 -0.00002 -0.00014 -3.13585 D36 0.00305 0.00000 -0.00004 -0.00001 -0.00005 0.00300 D37 -0.80555 0.00000 0.00341 0.00089 0.00430 -0.80125 D38 1.17610 -0.00001 0.00318 0.00073 0.00391 1.18001 D39 1.31391 0.00001 0.00367 0.00098 0.00465 1.31857 D40 -2.98762 0.00000 0.00343 0.00082 0.00426 -2.98336 D41 -2.97071 0.00000 0.00341 0.00094 0.00434 -2.96636 D42 -0.98905 -0.00001 0.00317 0.00078 0.00395 -0.98510 D43 -0.83640 0.00000 -0.00362 -0.00131 -0.00493 -0.84133 D44 1.32068 0.00000 -0.00376 -0.00134 -0.00509 1.31558 D45 -2.95194 0.00001 -0.00366 -0.00126 -0.00491 -2.95685 D46 1.06343 0.00000 -0.00012 0.00029 0.00017 1.06360 D47 -0.88599 0.00001 -0.00026 0.00046 0.00020 -0.88579 Item Value Threshold Converged? Maximum Force 0.000201 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.012851 0.001800 NO RMS Displacement 0.003254 0.001200 NO Predicted change in Energy=-8.726193D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.013977 -1.004967 -0.016005 2 6 0 1.720236 -1.509597 0.096764 3 6 0 0.607831 -0.645235 0.120573 4 6 0 0.815018 0.741064 0.028653 5 6 0 2.124831 1.240178 -0.086612 6 6 0 3.218648 0.377074 -0.107007 7 1 0 -0.944057 -1.461644 1.340970 8 1 0 3.864805 -1.684104 -0.035375 9 1 0 1.567198 -2.585494 0.164458 10 6 0 -0.744458 -1.253727 0.269521 11 6 0 -0.298280 1.753906 0.008144 12 1 0 2.287633 2.315056 -0.163084 13 1 0 4.227662 0.774945 -0.195854 14 1 0 -0.394346 2.206746 -1.002808 15 8 0 -1.577518 1.242591 0.380921 16 16 0 -2.094669 -0.191668 -0.341157 17 8 0 -1.957853 -0.093624 -1.795121 18 1 0 -0.799633 -2.230416 -0.250620 19 1 0 -0.139211 2.557752 0.758482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393246 0.000000 3 C 2.436719 1.408948 0.000000 4 C 2.808209 2.426836 1.404707 0.000000 5 C 2.415832 2.785423 2.428785 1.406417 0.000000 6 C 1.400075 2.417910 2.813055 2.434816 1.393485 7 H 4.209034 2.940885 2.136410 3.109413 4.330809 8 H 1.088812 2.155711 3.422200 3.897017 3.403170 9 H 2.150302 1.088833 2.164929 3.413240 3.874242 10 C 3.777465 2.483955 1.490347 2.543458 3.818273 11 C 4.310802 3.838321 2.567012 1.505225 2.478782 12 H 3.401729 3.875233 3.415482 2.163979 1.089823 13 H 2.161820 3.404694 3.901309 3.420188 2.156449 14 H 4.785974 4.414943 3.224924 2.162105 2.849547 15 O 5.127465 4.304703 2.899554 2.469788 3.731753 16 S 5.183188 4.059829 2.778924 3.077828 4.463087 17 O 5.358627 4.371789 3.249136 3.422232 4.622373 18 H 4.012529 2.643860 2.152100 3.393344 4.541410 19 H 4.820310 4.520922 3.350242 2.177971 2.752466 6 7 8 9 10 6 C 0.000000 7 H 4.775525 0.000000 8 H 2.161275 5.006892 0.000000 9 H 3.402615 2.992260 2.476173 0.000000 10 C 4.302034 1.109537 4.639342 2.669905 0.000000 11 C 3.778585 3.540228 5.399360 4.725974 3.051762 12 H 2.150746 5.193213 4.300822 4.964040 4.702864 13 H 1.088257 5.840448 2.490852 4.301214 5.390182 14 H 4.147756 4.387775 5.849360 5.308082 3.703549 15 O 4.898000 2.938683 6.193362 4.958864 2.634009 16 S 5.348797 2.401312 6.151114 4.404012 1.823175 17 O 5.465112 3.568519 6.287263 4.740817 2.660998 18 H 4.792307 1.773422 4.701252 2.429045 1.107931 19 H 4.096296 4.140364 5.886909 5.451392 3.890088 11 12 13 14 15 11 C 0.000000 12 H 2.651632 0.000000 13 H 4.635097 2.477242 0.000000 14 H 1.111898 2.812450 4.905525 0.000000 15 O 1.427185 4.047902 5.852476 2.060145 0.000000 16 S 2.671008 5.051726 6.397446 3.013515 1.686991 17 O 3.069090 5.146789 6.447686 2.892061 2.581721 18 H 4.024069 5.495469 5.857379 4.518678 3.614654 19 H 1.111071 2.607250 4.812352 1.813957 1.985178 16 17 18 19 16 S 0.000000 17 O 1.463674 0.000000 18 H 2.416983 2.879728 0.000000 19 H 3.548567 4.105867 4.937711 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 -2.956802 -0.861054 0.129963 2 6 0 -1.717773 -1.443662 -0.127928 3 6 0 -0.558497 -0.651773 -0.246778 4 6 0 -0.662456 0.741550 -0.101714 5 6 0 -1.917550 1.319608 0.160195 6 6 0 -3.058640 0.527889 0.273755 7 1 0 0.803168 -1.528692 -1.640023 8 1 0 -3.844562 -1.484750 0.221601 9 1 0 -1.644421 -2.524624 -0.236084 10 6 0 0.728043 -1.340640 -0.549122 11 6 0 0.512109 1.680165 -0.173141 12 1 0 -1.999767 2.399914 0.278067 13 1 0 -4.024606 0.986540 0.475880 14 1 0 0.740600 2.095461 0.832661 15 8 0 1.709813 1.099602 -0.688223 16 16 0 2.201154 -0.385737 -0.057119 17 8 0 2.219992 -0.322752 1.405078 18 1 0 0.770746 -2.333999 -0.060322 19 1 0 0.331324 2.514641 -0.884087 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1468710 0.7373812 0.6160146 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 343.1353174028 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: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 3\Endo cycloaddition\endo_product_opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000281 -0.000210 -0.000055 Ang= 0.04 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) = -0.780080261404E-01 A.U. after 13 cycles NFock= 12 Conv=0.55D-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 0.000012798 0.000031858 -0.000003847 2 6 -0.000013660 0.000007435 0.000002285 3 6 0.000061683 -0.000054319 0.000003836 4 6 -0.000014239 0.000019390 0.000001545 5 6 0.000004094 -0.000016790 0.000000955 6 6 -0.000017838 -0.000028145 0.000004597 7 1 0.000010713 -0.000016560 0.000011269 8 1 -0.000005817 0.000005632 0.000000085 9 1 0.000004013 -0.000001236 0.000003225 10 6 -0.000057765 0.000110624 -0.000013935 11 6 -0.000037542 -0.000005214 -0.000004680 12 1 0.000002819 0.000003924 -0.000004169 13 1 0.000000146 -0.000001333 -0.000000303 14 1 0.000001046 -0.000000156 -0.000012001 15 8 0.000041700 0.000064515 0.000037503 16 16 -0.000038273 -0.000080798 0.000189118 17 8 0.000035897 0.000011091 -0.000202990 18 1 0.000005229 -0.000054268 -0.000022431 19 1 0.000004994 0.000004350 0.000009939 ------------------------------------------------------------------- Cartesian Forces: Max 0.000202990 RMS 0.000046932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000205742 RMS 0.000024020 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 2 3 4 5 6 7 8 9 10 11 12 DE= -2.77D-07 DEPred=-8.73D-08 R= 3.17D+00 Trust test= 3.17D+00 RLast= 2.24D-02 DXMaxT set to 6.94D-01 ITU= 0 0 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00034 0.00340 0.01338 0.01477 0.01716 Eigenvalues --- 0.02102 0.02118 0.02135 0.02158 0.02164 Eigenvalues --- 0.02176 0.03996 0.04850 0.05394 0.06813 Eigenvalues --- 0.07043 0.10561 0.11120 0.11683 0.12184 Eigenvalues --- 0.13446 0.15973 0.15996 0.16001 0.16046 Eigenvalues --- 0.19289 0.20928 0.22000 0.22171 0.22624 Eigenvalues --- 0.24558 0.25027 0.29599 0.31019 0.33451 Eigenvalues --- 0.33861 0.34106 0.35019 0.35142 0.35236 Eigenvalues --- 0.35338 0.36672 0.37241 0.41336 0.43849 Eigenvalues --- 0.44250 0.46028 0.46859 0.53381 0.63168 Eigenvalues --- 1.02515 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-6.37730310D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.69861 -2.59365 -0.05545 1.33599 -0.38550 Iteration 1 RMS(Cart)= 0.00339468 RMS(Int)= 0.00000687 Iteration 2 RMS(Cart)= 0.00000862 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63285 0.00000 0.00003 -0.00005 -0.00002 2.63283 R2 2.64576 -0.00004 0.00008 -0.00012 -0.00004 2.64572 R3 2.05756 -0.00001 0.00000 -0.00002 -0.00002 2.05754 R4 2.66253 -0.00001 0.00004 -0.00002 0.00001 2.66254 R5 2.05760 0.00000 0.00001 0.00000 0.00000 2.05760 R6 2.65451 0.00002 0.00000 0.00001 0.00001 2.65452 R7 2.81635 0.00001 0.00013 -0.00001 0.00013 2.81647 R8 2.65774 0.00000 0.00006 -0.00006 0.00000 2.65774 R9 2.84446 0.00001 0.00002 0.00004 0.00006 2.84452 R10 2.63331 -0.00001 0.00002 -0.00006 -0.00004 2.63327 R11 2.05947 0.00000 0.00003 -0.00002 0.00001 2.05948 R12 2.05651 0.00000 0.00002 -0.00002 0.00000 2.05651 R13 2.09672 0.00001 0.00007 -0.00001 0.00006 2.09678 R14 3.44530 -0.00002 -0.00036 0.00008 -0.00029 3.44501 R15 2.09369 0.00006 0.00022 0.00004 0.00027 2.09396 R16 2.10118 0.00001 0.00002 0.00001 0.00003 2.10122 R17 2.69699 -0.00002 -0.00006 0.00001 -0.00004 2.69694 R18 2.09962 0.00001 -0.00010 0.00005 -0.00005 2.09957 R19 3.18795 0.00006 0.00026 0.00006 0.00032 3.18828 R20 2.76594 0.00021 0.00038 0.00003 0.00041 2.76636 A1 2.09271 0.00000 -0.00002 0.00001 0.00000 2.09270 A2 2.09571 0.00000 0.00001 -0.00001 0.00001 2.09572 A3 2.09476 0.00000 0.00000 -0.00001 -0.00001 2.09476 A4 2.10867 -0.00001 0.00002 0.00000 0.00002 2.10868 A5 2.08684 0.00000 0.00002 -0.00004 -0.00002 2.08682 A6 2.08768 0.00001 -0.00004 0.00004 0.00000 2.08768 A7 2.08046 0.00001 0.00000 -0.00002 -0.00002 2.08044 A8 2.05737 0.00002 -0.00025 -0.00005 -0.00029 2.05708 A9 2.14517 -0.00003 0.00025 0.00007 0.00032 2.14549 A10 2.08628 -0.00002 -0.00001 -0.00001 -0.00002 2.08627 A11 2.16020 0.00002 -0.00012 -0.00002 -0.00014 2.16006 A12 2.03634 0.00000 0.00012 0.00003 0.00015 2.03649 A13 2.10880 0.00000 0.00002 0.00001 0.00002 2.10883 A14 2.08850 0.00000 -0.00005 0.00003 -0.00003 2.08848 A15 2.08588 0.00000 0.00004 -0.00003 0.00000 2.08588 A16 2.08944 0.00001 -0.00002 0.00002 0.00000 2.08945 A17 2.09641 -0.00001 0.00000 -0.00001 -0.00001 2.09639 A18 2.09733 0.00000 0.00002 0.00000 0.00001 2.09734 A19 1.91373 -0.00001 -0.00011 -0.00008 -0.00019 1.91354 A20 1.98303 0.00002 0.00104 0.00005 0.00110 1.98413 A21 1.93713 -0.00001 -0.00049 -0.00006 -0.00055 1.93657 A22 1.87485 0.00001 -0.00006 0.00009 0.00003 1.87488 A23 1.85376 0.00000 -0.00016 0.00000 -0.00016 1.85360 A24 1.89589 0.00000 -0.00028 0.00000 -0.00028 1.89560 A25 1.92872 -0.00001 -0.00006 0.00003 -0.00003 1.92869 A26 2.00239 0.00000 -0.00055 -0.00013 -0.00069 2.00170 A27 1.95167 0.00000 0.00011 0.00008 0.00018 1.95185 A28 1.88174 0.00001 0.00044 0.00006 0.00050 1.88223 A29 1.90894 0.00000 0.00006 -0.00004 0.00002 1.90895 A30 1.78353 0.00000 0.00005 0.00001 0.00006 1.78359 A31 2.05734 -0.00001 -0.00086 -0.00015 -0.00101 2.05632 A32 1.69599 0.00000 0.00063 0.00000 0.00062 1.69661 A33 1.87814 -0.00002 -0.00032 -0.00004 -0.00036 1.87778 A34 1.91727 0.00000 -0.00062 -0.00004 -0.00066 1.91661 D1 0.00018 0.00000 0.00008 0.00001 0.00009 0.00027 D2 3.13871 0.00000 0.00009 -0.00002 0.00007 3.13878 D3 -3.13929 0.00000 0.00010 -0.00001 0.00009 -3.13920 D4 -0.00076 0.00000 0.00011 -0.00004 0.00007 -0.00069 D5 -0.00205 0.00000 -0.00001 0.00006 0.00005 -0.00200 D6 -3.14090 0.00000 -0.00009 0.00005 -0.00004 -3.14094 D7 3.13742 0.00000 -0.00003 0.00008 0.00005 3.13747 D8 -0.00143 0.00000 -0.00011 0.00007 -0.00004 -0.00147 D9 0.00024 0.00000 -0.00006 -0.00012 -0.00018 0.00006 D10 -3.12154 -0.00001 0.00001 -0.00013 -0.00013 -3.12167 D11 -3.13829 0.00000 -0.00007 -0.00009 -0.00016 -3.13845 D12 0.02311 0.00000 0.00000 -0.00010 -0.00010 0.02301 D13 0.00119 0.00000 -0.00002 0.00015 0.00013 0.00132 D14 3.11294 0.00000 -0.00011 0.00014 0.00003 3.11297 D15 3.12193 0.00001 -0.00010 0.00017 0.00007 3.12200 D16 -0.04951 0.00001 -0.00019 0.00015 -0.00003 -0.04954 D17 1.43361 -0.00001 -0.00512 -0.00067 -0.00579 1.42782 D18 -2.75159 0.00000 -0.00459 -0.00057 -0.00516 -2.75676 D19 -0.60901 0.00001 -0.00457 -0.00058 -0.00516 -0.61416 D20 -1.68738 -0.00002 -0.00505 -0.00069 -0.00573 -1.69312 D21 0.41059 0.00000 -0.00452 -0.00059 -0.00510 0.40549 D22 2.55318 0.00000 -0.00450 -0.00060 -0.00510 2.54809 D23 -0.00310 0.00000 0.00009 -0.00008 0.00001 -0.00309 D24 3.13627 0.00000 0.00011 -0.00010 0.00001 3.13629 D25 -3.11693 0.00000 0.00017 -0.00007 0.00010 -3.11682 D26 0.02244 0.00000 0.00019 -0.00008 0.00011 0.02256 D27 -1.90303 0.00000 0.00511 0.00053 0.00564 -1.89739 D28 0.22860 0.00001 0.00524 0.00053 0.00577 0.23438 D29 2.24923 0.00000 0.00501 0.00051 0.00551 2.25474 D30 1.20950 0.00000 0.00503 0.00052 0.00554 1.21504 D31 -2.94205 0.00001 0.00516 0.00052 0.00568 -2.93638 D32 -0.92143 0.00000 0.00492 0.00049 0.00542 -0.91601 D33 0.00352 0.00000 -0.00007 -0.00002 -0.00009 0.00343 D34 -3.14081 0.00000 0.00000 -0.00001 -0.00001 -3.14082 D35 -3.13585 0.00000 -0.00009 -0.00001 -0.00010 -3.13595 D36 0.00300 0.00000 -0.00002 0.00000 -0.00002 0.00298 D37 -0.80125 0.00000 0.00405 0.00036 0.00442 -0.79684 D38 1.18001 -0.00001 0.00355 0.00031 0.00385 1.18386 D39 1.31857 0.00000 0.00453 0.00036 0.00489 1.32346 D40 -2.98336 0.00000 0.00402 0.00031 0.00433 -2.97903 D41 -2.96636 0.00000 0.00417 0.00041 0.00458 -2.96178 D42 -0.98510 0.00000 0.00366 0.00035 0.00401 -0.98109 D43 -0.84133 0.00000 -0.00468 -0.00070 -0.00538 -0.84671 D44 1.31558 0.00000 -0.00480 -0.00071 -0.00551 1.31007 D45 -2.95685 0.00001 -0.00454 -0.00073 -0.00527 -2.96213 D46 1.06360 0.00000 0.00022 0.00027 0.00050 1.06409 D47 -0.88579 0.00002 0.00047 0.00033 0.00080 -0.88499 Item Value Threshold Converged? Maximum Force 0.000206 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.012265 0.001800 NO RMS Displacement 0.003394 0.001200 NO Predicted change in Energy=-6.319900D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.014424 -1.004844 -0.014359 2 6 0 1.720605 -1.509479 0.097360 3 6 0 0.608128 -0.645163 0.119883 4 6 0 0.815377 0.741131 0.027961 5 6 0 2.125291 1.240231 -0.086180 6 6 0 3.219133 0.377163 -0.105470 7 1 0 -0.942139 -1.467362 1.338350 8 1 0 3.865285 -1.683948 -0.032822 9 1 0 1.567560 -2.585367 0.165211 10 6 0 -0.744158 -1.254118 0.267615 11 6 0 -0.298089 1.753811 0.006191 12 1 0 2.288133 2.315110 -0.162638 13 1 0 4.228221 0.775033 -0.193462 14 1 0 -0.396998 2.202260 -1.006462 15 8 0 -1.575784 1.243170 0.385044 16 16 0 -2.096088 -0.190575 -0.336187 17 8 0 -1.964343 -0.090612 -1.790710 18 1 0 -0.799510 -2.228509 -0.257099 19 1 0 -0.137234 2.560904 0.752617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393236 0.000000 3 C 2.436730 1.408956 0.000000 4 C 2.808208 2.426830 1.404711 0.000000 5 C 2.415797 2.785384 2.428776 1.406415 0.000000 6 C 1.400053 2.417880 2.813055 2.434814 1.393466 7 H 4.206916 2.938033 2.136353 3.111820 4.332375 8 H 1.088801 2.155699 3.422202 3.897005 3.403123 9 H 2.150282 1.088835 2.164938 3.413240 3.874204 10 C 3.777379 2.483799 1.490413 2.543738 3.818466 11 C 4.310840 3.838294 2.566950 1.505257 2.478924 12 H 3.401703 3.875200 3.415472 2.163967 1.089830 13 H 2.161791 3.404660 3.901309 3.420188 2.156440 14 H 4.786187 4.413579 3.222848 2.162124 2.852080 15 O 5.126705 4.304187 2.899239 2.469251 3.730954 16 S 5.184973 4.061357 2.779826 3.078523 4.464275 17 O 5.364640 4.376852 3.251999 3.424354 4.626194 18 H 4.012777 2.644547 2.151870 3.392326 4.540465 19 H 4.820348 4.522051 3.351832 2.178111 2.750778 6 7 8 9 10 6 C 0.000000 7 H 4.775256 0.000000 8 H 2.161243 5.003834 0.000000 9 H 3.402579 2.987438 2.476149 0.000000 10 C 4.302087 1.109568 4.639180 2.669598 0.000000 11 C 3.778687 3.544771 5.399388 4.725929 3.052042 12 H 2.150737 5.195644 4.300782 4.964009 4.703116 13 H 1.088257 5.840155 2.490806 4.301168 5.390232 14 H 4.149599 4.388786 5.849586 5.306004 3.700046 15 O 4.897122 2.942326 6.192566 4.958492 2.634737 16 S 5.350433 2.401220 6.153061 4.405536 1.823023 17 O 5.470582 3.568102 6.293922 4.745921 2.660695 18 H 4.791869 1.773456 4.701826 2.430785 1.108073 19 H 4.095148 4.149443 5.886921 5.453024 3.893324 11 12 13 14 15 11 C 0.000000 12 H 2.651811 0.000000 13 H 4.635229 2.477243 0.000000 14 H 1.111915 2.816861 4.908218 0.000000 15 O 1.427161 4.047082 5.851521 2.060504 0.000000 16 S 2.670331 5.052720 6.399192 3.010288 1.687163 17 O 3.067109 5.149920 6.453557 2.885979 2.581445 18 H 4.022390 5.494264 5.856910 4.511681 3.614900 19 H 1.111046 2.603942 4.810572 1.813963 1.985185 16 17 18 19 16 S 0.000000 17 O 1.463894 0.000000 18 H 2.416721 2.877394 0.000000 19 H 3.548696 4.103337 4.939292 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 -2.957963 -0.860670 0.129220 2 6 0 -1.718759 -1.443735 -0.126737 3 6 0 -0.559079 -0.652242 -0.244363 4 6 0 -0.662882 0.741196 -0.100257 5 6 0 -1.918186 1.319700 0.159644 6 6 0 -3.059614 0.528353 0.272161 7 1 0 0.801189 -1.536081 -1.634508 8 1 0 -3.846006 -1.484068 0.220006 9 1 0 -1.645585 -2.524770 -0.234302 10 6 0 0.727539 -1.342061 -0.544520 11 6 0 0.512181 1.679322 -0.170589 12 1 0 -2.000280 2.400106 0.276755 13 1 0 -4.025733 0.987357 0.472741 14 1 0 0.743040 2.090628 0.836331 15 8 0 1.707879 1.099131 -0.690659 16 16 0 2.201744 -0.385552 -0.059522 17 8 0 2.225210 -0.320027 1.402716 18 1 0 0.770637 -2.332957 -0.050462 19 1 0 0.330696 2.516601 -0.878015 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1487253 0.7369236 0.6155800 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 343.1202895630 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: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 3\Endo cycloaddition\endo_product_opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000348 -0.000203 -0.000029 Ang= 0.05 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) = -0.780082405146E-01 A.U. after 11 cycles NFock= 10 Conv=0.80D-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 0.000013672 0.000018362 -0.000003565 2 6 -0.000019525 0.000000197 0.000001226 3 6 0.000020355 -0.000020778 0.000003403 4 6 -0.000006717 0.000016162 -0.000000576 5 6 -0.000016466 0.000001297 -0.000000016 6 6 0.000001017 -0.000019621 0.000004144 7 1 0.000007476 -0.000006822 0.000003880 8 1 -0.000001186 0.000000052 0.000001428 9 1 0.000003869 -0.000001295 0.000002653 10 6 -0.000021037 0.000042413 -0.000002140 11 6 -0.000005795 -0.000015396 -0.000005339 12 1 0.000002862 0.000002261 -0.000003357 13 1 0.000001851 0.000001101 -0.000001958 14 1 -0.000000623 0.000003084 -0.000005316 15 8 0.000025549 0.000024439 0.000013979 16 16 -0.000023415 -0.000029949 0.000058511 17 8 0.000016712 0.000004549 -0.000066406 18 1 0.000000523 -0.000025931 -0.000010745 19 1 0.000000877 0.000005875 0.000010195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066406 RMS 0.000017508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067796 RMS 0.000008922 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 2 3 4 5 6 7 8 9 10 11 12 13 DE= -2.14D-07 DEPred=-6.32D-08 R= 3.39D+00 Trust test= 3.39D+00 RLast= 2.38D-02 DXMaxT set to 6.94D-01 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00035 0.00333 0.01340 0.01470 0.01729 Eigenvalues --- 0.02109 0.02124 0.02135 0.02156 0.02162 Eigenvalues --- 0.02176 0.03998 0.04620 0.05409 0.06735 Eigenvalues --- 0.07077 0.10439 0.11137 0.11291 0.12353 Eigenvalues --- 0.13867 0.15988 0.16000 0.16021 0.16153 Eigenvalues --- 0.18075 0.20854 0.21911 0.22005 0.22620 Eigenvalues --- 0.24491 0.24984 0.28860 0.31262 0.33461 Eigenvalues --- 0.33856 0.34129 0.35026 0.35144 0.35237 Eigenvalues --- 0.35345 0.36624 0.37002 0.41431 0.43341 Eigenvalues --- 0.44265 0.46179 0.46765 0.53298 0.64017 Eigenvalues --- 0.69474 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.24145735D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.53174 -0.81095 -0.11674 0.70979 -0.31384 Iteration 1 RMS(Cart)= 0.00051205 RMS(Int)= 0.00000107 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63283 0.00001 0.00001 0.00003 0.00004 2.63287 R2 2.64572 -0.00001 -0.00004 0.00000 -0.00004 2.64568 R3 2.05754 0.00000 -0.00001 0.00001 0.00000 2.05753 R4 2.66254 -0.00001 -0.00002 -0.00001 -0.00003 2.66251 R5 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R6 2.65452 0.00001 0.00003 0.00001 0.00004 2.65456 R7 2.81647 0.00001 0.00004 0.00001 0.00004 2.81652 R8 2.65774 -0.00001 -0.00003 0.00000 -0.00003 2.65771 R9 2.84452 -0.00001 0.00000 -0.00002 -0.00002 2.84451 R10 2.63327 0.00001 -0.00001 0.00004 0.00003 2.63330 R11 2.05948 0.00000 0.00001 0.00001 0.00001 2.05949 R12 2.05651 0.00000 0.00000 0.00001 0.00001 2.05652 R13 2.09678 0.00000 0.00002 0.00000 0.00002 2.09680 R14 3.44501 -0.00001 -0.00008 -0.00003 -0.00012 3.44490 R15 2.09396 0.00003 0.00013 0.00000 0.00013 2.09409 R16 2.10122 0.00001 0.00002 0.00000 0.00002 2.10124 R17 2.69694 -0.00001 -0.00003 -0.00002 -0.00005 2.69690 R18 2.09957 0.00001 0.00004 0.00000 0.00004 2.09961 R19 3.18828 0.00003 0.00013 0.00002 0.00016 3.18843 R20 2.76636 0.00007 0.00020 -0.00002 0.00018 2.76654 A1 2.09270 0.00000 0.00000 0.00000 0.00000 2.09271 A2 2.09572 0.00000 0.00000 -0.00001 -0.00001 2.09571 A3 2.09476 0.00000 0.00000 0.00001 0.00001 2.09477 A4 2.10868 0.00000 -0.00001 0.00001 -0.00001 2.10868 A5 2.08682 0.00000 -0.00002 -0.00001 -0.00003 2.08679 A6 2.08768 0.00001 0.00003 0.00001 0.00004 2.08772 A7 2.08044 0.00000 0.00001 0.00000 0.00001 2.08045 A8 2.05708 0.00001 0.00000 -0.00001 -0.00001 2.05707 A9 2.14549 -0.00001 -0.00001 0.00001 0.00000 2.14549 A10 2.08627 0.00000 -0.00002 0.00001 -0.00001 2.08626 A11 2.16006 0.00001 0.00001 -0.00002 0.00000 2.16006 A12 2.03649 0.00000 0.00001 0.00001 0.00001 2.03650 A13 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A14 2.08848 0.00000 0.00001 0.00001 0.00002 2.08850 A15 2.08588 0.00000 -0.00001 -0.00001 -0.00002 2.08586 A16 2.08945 0.00000 0.00001 -0.00001 0.00001 2.08945 A17 2.09639 0.00000 -0.00001 0.00001 0.00000 2.09640 A18 2.09734 0.00000 0.00000 -0.00001 -0.00001 2.09733 A19 1.91354 -0.00001 -0.00007 0.00000 -0.00007 1.91347 A20 1.98413 0.00000 0.00016 -0.00001 0.00016 1.98429 A21 1.93657 0.00000 -0.00013 0.00001 -0.00012 1.93645 A22 1.87488 0.00001 0.00013 0.00000 0.00013 1.87501 A23 1.85360 0.00000 -0.00007 -0.00001 -0.00008 1.85352 A24 1.89560 0.00000 -0.00003 0.00000 -0.00003 1.89558 A25 1.92869 0.00000 -0.00001 0.00004 0.00003 1.92872 A26 2.00170 0.00000 -0.00012 -0.00002 -0.00013 2.00157 A27 1.95185 0.00000 -0.00001 0.00001 0.00000 1.95185 A28 1.88223 0.00000 0.00011 0.00000 0.00011 1.88234 A29 1.90895 0.00000 0.00002 0.00000 0.00002 1.90898 A30 1.78359 0.00000 0.00002 -0.00004 -0.00002 1.78357 A31 2.05632 0.00000 -0.00021 -0.00005 -0.00026 2.05606 A32 1.69661 0.00000 0.00003 -0.00001 0.00002 1.69664 A33 1.87778 -0.00001 -0.00014 0.00000 -0.00014 1.87764 A34 1.91661 0.00000 -0.00011 -0.00009 -0.00020 1.91641 D1 0.00027 0.00000 0.00001 -0.00002 -0.00001 0.00025 D2 3.13878 0.00000 0.00001 0.00000 0.00001 3.13879 D3 -3.13920 0.00000 0.00001 -0.00002 -0.00001 -3.13921 D4 -0.00069 0.00000 0.00001 0.00001 0.00002 -0.00067 D5 -0.00200 0.00000 0.00006 0.00003 0.00009 -0.00191 D6 -3.14094 0.00000 0.00004 0.00004 0.00009 -3.14085 D7 3.13747 0.00000 0.00006 0.00003 0.00008 3.13755 D8 -0.00147 0.00000 0.00005 0.00004 0.00008 -0.00138 D9 0.00006 0.00000 -0.00012 -0.00001 -0.00013 -0.00007 D10 -3.12167 0.00000 -0.00015 -0.00003 -0.00017 -3.12184 D11 -3.13845 0.00000 -0.00012 -0.00004 -0.00015 -3.13860 D12 0.02301 0.00000 -0.00015 -0.00005 -0.00020 0.02281 D13 0.00132 0.00000 0.00016 0.00004 0.00020 0.00152 D14 3.11297 0.00000 0.00019 0.00008 0.00027 3.11324 D15 3.12200 0.00000 0.00019 0.00006 0.00025 3.12224 D16 -0.04954 0.00000 0.00022 0.00009 0.00031 -0.04923 D17 1.42782 -0.00001 -0.00098 -0.00009 -0.00107 1.42675 D18 -2.75676 0.00000 -0.00076 -0.00009 -0.00084 -2.75760 D19 -0.61416 0.00000 -0.00077 -0.00009 -0.00086 -0.61502 D20 -1.69312 -0.00001 -0.00101 -0.00011 -0.00112 -1.69424 D21 0.40549 0.00000 -0.00079 -0.00010 -0.00089 0.40460 D22 2.54809 0.00000 -0.00081 -0.00010 -0.00091 2.54718 D23 -0.00309 0.00000 -0.00009 -0.00003 -0.00013 -0.00322 D24 3.13629 0.00000 -0.00011 -0.00003 -0.00014 3.13615 D25 -3.11682 0.00000 -0.00012 -0.00007 -0.00019 -3.11701 D26 0.02256 0.00000 -0.00014 -0.00006 -0.00020 0.02235 D27 -1.89739 0.00000 0.00063 0.00002 0.00064 -1.89675 D28 0.23438 0.00000 0.00067 0.00004 0.00071 0.23508 D29 2.25474 0.00000 0.00061 -0.00002 0.00059 2.25533 D30 1.21504 0.00000 0.00066 0.00005 0.00071 1.21575 D31 -2.93638 0.00000 0.00070 0.00007 0.00077 -2.93560 D32 -0.91601 0.00000 0.00064 0.00002 0.00066 -0.91535 D33 0.00343 0.00000 -0.00001 0.00000 -0.00002 0.00341 D34 -3.14082 0.00000 0.00000 -0.00002 -0.00002 -3.14084 D35 -3.13595 0.00000 0.00000 -0.00001 -0.00001 -3.13596 D36 0.00298 0.00000 0.00001 -0.00002 -0.00001 0.00298 D37 -0.79684 0.00000 0.00052 0.00001 0.00053 -0.79630 D38 1.18386 0.00000 0.00038 -0.00009 0.00029 1.18415 D39 1.32346 0.00000 0.00063 0.00001 0.00064 1.32410 D40 -2.97903 0.00000 0.00049 -0.00009 0.00040 -2.97864 D41 -2.96178 0.00000 0.00060 0.00000 0.00060 -2.96118 D42 -0.98109 0.00000 0.00045 -0.00010 0.00036 -0.98073 D43 -0.84671 0.00000 -0.00080 -0.00013 -0.00093 -0.84764 D44 1.31007 0.00000 -0.00081 -0.00009 -0.00090 1.30917 D45 -2.96213 0.00000 -0.00074 -0.00010 -0.00084 -2.96297 D46 1.06409 0.00000 0.00022 0.00011 0.00033 1.06442 D47 -0.88499 0.00001 0.00039 0.00013 0.00053 -0.88447 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002132 0.001800 NO RMS Displacement 0.000512 0.001200 YES Predicted change in Energy=-1.257507D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.014477 -1.004810 -0.014015 2 6 0 1.720639 -1.509472 0.097624 3 6 0 0.608153 -0.645188 0.119819 4 6 0 0.815380 0.741125 0.027810 5 6 0 2.125280 1.240223 -0.086331 6 6 0 3.219153 0.377163 -0.105385 7 1 0 -0.941900 -1.468372 1.337860 8 1 0 3.865352 -1.683902 -0.032215 9 1 0 1.567654 -2.585356 0.165687 10 6 0 -0.744171 -1.254188 0.267256 11 6 0 -0.298093 1.753781 0.006033 12 1 0 2.288133 2.315093 -0.162987 13 1 0 4.228240 0.775048 -0.193399 14 1 0 -0.397513 2.201716 -1.006811 15 8 0 -1.575491 1.243190 0.385865 16 16 0 -2.096251 -0.190386 -0.335567 17 8 0 -1.964813 -0.089838 -1.790173 18 1 0 -0.799506 -2.228246 -0.258228 19 1 0 -0.136910 2.561257 0.752001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393257 0.000000 3 C 2.436726 1.408938 0.000000 4 C 2.808214 2.426841 1.404732 0.000000 5 C 2.415797 2.785390 2.428775 1.406402 0.000000 6 C 1.400033 2.417882 2.813048 2.434817 1.393482 7 H 4.206587 2.937514 2.136333 3.112256 4.332712 8 H 1.088800 2.155708 3.422190 3.897010 3.403129 9 H 2.150282 1.088835 2.164947 3.413268 3.874211 10 C 3.777399 2.483795 1.490437 2.543779 3.818490 11 C 4.310841 3.838293 2.566960 1.505247 2.478913 12 H 3.401695 3.875212 3.415490 2.163973 1.089836 13 H 2.161780 3.404672 3.901308 3.420190 2.156454 14 H 4.786349 4.413532 3.222658 2.162147 2.852410 15 O 5.126520 4.304033 2.899147 2.469116 3.730775 16 S 5.185193 4.061563 2.779933 3.078531 4.464313 17 O 5.365188 4.377407 3.252175 3.424184 4.626122 18 H 4.012842 2.644692 2.151859 3.392173 4.540286 19 H 4.820255 4.522116 3.352023 2.178116 2.750534 6 7 8 9 10 6 C 0.000000 7 H 4.775282 0.000000 8 H 2.161231 5.003321 0.000000 9 H 3.402565 2.986554 2.476125 0.000000 10 C 4.302106 1.109578 4.639185 2.669618 0.000000 11 C 3.778692 3.545493 5.399389 4.725950 3.052065 12 H 2.150741 5.196177 4.300777 4.964022 4.703164 13 H 1.088262 5.840208 2.490804 4.301159 5.390258 14 H 4.149920 4.389007 5.849776 5.305911 3.699553 15 O 4.896931 2.942838 6.192368 4.958387 2.634778 16 S 5.350572 2.401277 6.153318 4.405830 1.822962 17 O 5.470841 3.568094 6.294622 4.746716 2.660581 18 H 4.791779 1.773465 4.701945 2.431189 1.108144 19 H 4.094940 4.150800 5.886805 5.453157 3.893759 11 12 13 14 15 11 C 0.000000 12 H 2.651830 0.000000 13 H 4.635233 2.477233 0.000000 14 H 1.111928 2.817373 4.908627 0.000000 15 O 1.427137 4.046950 5.851324 2.060570 0.000000 16 S 2.670178 5.052725 6.399333 3.009723 1.687245 17 O 3.066471 5.149658 6.453807 2.884667 2.581410 18 H 4.022162 5.494044 5.856809 4.510714 3.614951 19 H 1.111065 2.603581 4.810287 1.814002 1.985162 16 17 18 19 16 S 0.000000 17 O 1.463989 0.000000 18 H 2.416693 2.877079 0.000000 19 H 3.548712 4.102704 4.939527 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 -2.958137 -0.860491 0.129027 2 6 0 -1.718931 -1.443714 -0.126675 3 6 0 -0.559148 -0.652362 -0.244027 4 6 0 -0.662834 0.741122 -0.100069 5 6 0 -1.918102 1.319752 0.159652 6 6 0 -3.059646 0.528519 0.271989 7 1 0 0.800917 -1.537501 -1.633512 8 1 0 -3.846268 -1.483793 0.219596 9 1 0 -1.645905 -2.524756 -0.234264 10 6 0 0.727507 -1.342374 -0.543696 11 6 0 0.512305 1.679131 -0.170466 12 1 0 -2.000119 2.400168 0.276781 13 1 0 -4.025742 0.987636 0.472451 14 1 0 0.743617 2.090033 0.836528 15 8 0 1.707608 1.098870 -0.691303 16 16 0 2.201813 -0.385609 -0.059736 17 8 0 2.225536 -0.319289 1.402557 18 1 0 0.770587 -2.332883 -0.048700 19 1 0 0.330673 2.516697 -0.877543 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1489355 0.7368936 0.6155586 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 343.1205135906 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: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 3\Endo cycloaddition\endo_product_opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000100 -0.000017 0.000010 Ang= 0.01 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) = -0.780082688046E-01 A.U. after 11 cycles NFock= 10 Conv=0.67D-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 0.000003933 0.000008025 -0.000001824 2 6 -0.000007309 0.000001270 0.000001265 3 6 0.000002565 -0.000004302 0.000000350 4 6 0.000006247 0.000003969 -0.000000679 5 6 -0.000007317 0.000000057 0.000000207 6 6 0.000001377 -0.000008445 0.000001338 7 1 0.000001312 -0.000000949 -0.000000438 8 1 -0.000000801 -0.000000596 0.000001002 9 1 0.000001546 -0.000000001 0.000000469 10 6 -0.000001394 0.000000402 0.000002232 11 6 0.000001241 -0.000002346 -0.000003140 12 1 0.000001179 -0.000000556 -0.000001135 13 1 -0.000000841 0.000000815 -0.000000860 14 1 -0.000000354 0.000001229 0.000000317 15 8 0.000000137 0.000004418 0.000004668 16 16 -0.000002452 -0.000005342 -0.000005249 17 8 0.000000056 0.000001450 -0.000000119 18 1 0.000000429 -0.000001664 -0.000000752 19 1 0.000000447 0.000002566 0.000002350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008445 RMS 0.000002987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006651 RMS 0.000001490 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 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -2.83D-08 DEPred=-1.26D-08 R= 2.25D+00 Trust test= 2.25D+00 RLast= 3.65D-03 DXMaxT set to 6.94D-01 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00035 0.00340 0.01179 0.01382 0.01510 Eigenvalues --- 0.02082 0.02116 0.02135 0.02158 0.02161 Eigenvalues --- 0.02176 0.04000 0.04307 0.05394 0.06760 Eigenvalues --- 0.07088 0.10160 0.11147 0.11453 0.12458 Eigenvalues --- 0.14124 0.15863 0.16000 0.16026 0.16132 Eigenvalues --- 0.18904 0.20782 0.22003 0.22191 0.22698 Eigenvalues --- 0.24464 0.24923 0.27878 0.31271 0.33411 Eigenvalues --- 0.33767 0.34280 0.34675 0.35042 0.35226 Eigenvalues --- 0.35238 0.35362 0.37168 0.40537 0.41513 Eigenvalues --- 0.44188 0.45779 0.46314 0.53030 0.64605 Eigenvalues --- 0.69311 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-5.18166895D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.28454 -0.30567 -0.08566 0.20722 -0.10043 Iteration 1 RMS(Cart)= 0.00012182 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63287 0.00000 0.00001 0.00000 0.00001 2.63289 R2 2.64568 -0.00001 -0.00001 -0.00001 -0.00002 2.64566 R3 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R4 2.66251 0.00000 -0.00001 -0.00001 -0.00002 2.66249 R5 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R6 2.65456 0.00000 0.00001 0.00000 0.00002 2.65458 R7 2.81652 0.00000 0.00000 0.00000 0.00000 2.81652 R8 2.65771 0.00000 -0.00001 -0.00001 -0.00002 2.65770 R9 2.84451 0.00000 0.00000 0.00000 0.00000 2.84451 R10 2.63330 0.00000 0.00001 0.00000 0.00001 2.63331 R11 2.05949 0.00000 0.00000 0.00000 0.00000 2.05949 R12 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R13 2.09680 0.00000 0.00000 0.00000 0.00000 2.09680 R14 3.44490 0.00000 0.00000 0.00000 0.00000 3.44490 R15 2.09409 0.00000 0.00002 -0.00001 0.00001 2.09410 R16 2.10124 0.00000 0.00001 0.00000 0.00000 2.10124 R17 2.69690 0.00000 -0.00001 0.00001 0.00000 2.69690 R18 2.09961 0.00000 0.00002 0.00000 0.00002 2.09963 R19 3.18843 0.00001 0.00002 0.00002 0.00004 3.18847 R20 2.76654 0.00000 0.00001 0.00000 0.00001 2.76655 A1 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A2 2.09571 0.00000 -0.00001 -0.00001 -0.00001 2.09570 A3 2.09477 0.00000 0.00000 0.00001 0.00001 2.09478 A4 2.10868 0.00000 0.00000 0.00000 0.00000 2.10867 A5 2.08679 0.00000 -0.00001 -0.00001 -0.00002 2.08677 A6 2.08772 0.00000 0.00001 0.00000 0.00002 2.08774 A7 2.08045 0.00000 0.00000 0.00000 0.00000 2.08045 A8 2.05707 0.00000 0.00001 0.00000 0.00001 2.05708 A9 2.14549 0.00000 -0.00001 0.00000 -0.00001 2.14548 A10 2.08626 0.00000 0.00000 0.00000 0.00000 2.08626 A11 2.16006 0.00000 0.00001 0.00000 0.00000 2.16007 A12 2.03650 0.00000 0.00000 0.00000 0.00000 2.03650 A13 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A14 2.08850 0.00000 0.00001 0.00000 0.00001 2.08851 A15 2.08586 0.00000 -0.00001 0.00000 -0.00001 2.08584 A16 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 A17 2.09640 0.00000 0.00000 0.00001 0.00001 2.09641 A18 2.09733 0.00000 0.00000 -0.00001 -0.00001 2.09732 A19 1.91347 0.00000 -0.00001 0.00001 0.00000 1.91347 A20 1.98429 0.00000 -0.00003 0.00000 -0.00004 1.98425 A21 1.93645 0.00000 0.00001 -0.00001 0.00000 1.93645 A22 1.87501 0.00000 0.00004 0.00000 0.00004 1.87505 A23 1.85352 0.00000 -0.00001 0.00000 -0.00001 1.85351 A24 1.89558 0.00000 0.00001 0.00000 0.00001 1.89559 A25 1.92872 0.00000 0.00002 0.00000 0.00001 1.92874 A26 2.00157 0.00000 0.00000 0.00000 0.00000 2.00157 A27 1.95185 0.00000 0.00000 -0.00001 -0.00001 1.95184 A28 1.88234 0.00000 -0.00001 0.00000 0.00000 1.88234 A29 1.90898 0.00000 0.00000 -0.00001 -0.00001 1.90897 A30 1.78357 0.00000 -0.00002 0.00001 0.00000 1.78357 A31 2.05606 0.00000 -0.00001 -0.00002 -0.00002 2.05604 A32 1.69664 0.00000 -0.00004 0.00000 -0.00004 1.69660 A33 1.87764 0.00000 -0.00002 0.00003 0.00001 1.87766 A34 1.91641 0.00000 -0.00001 -0.00001 -0.00002 1.91639 D1 0.00025 0.00000 -0.00001 0.00000 -0.00001 0.00024 D2 3.13879 0.00000 0.00000 -0.00001 -0.00001 3.13878 D3 -3.13921 0.00000 -0.00001 0.00000 -0.00001 -3.13922 D4 -0.00067 0.00000 0.00000 -0.00001 -0.00002 -0.00069 D5 -0.00191 0.00000 0.00002 0.00001 0.00004 -0.00188 D6 -3.14085 0.00000 0.00003 0.00001 0.00005 -3.14080 D7 3.13755 0.00000 0.00002 0.00002 0.00004 3.13759 D8 -0.00138 0.00000 0.00003 0.00002 0.00005 -0.00133 D9 -0.00007 0.00000 -0.00003 -0.00002 -0.00005 -0.00012 D10 -3.12184 0.00000 -0.00005 -0.00003 -0.00007 -3.12192 D11 -3.13860 0.00000 -0.00004 -0.00001 -0.00005 -3.13865 D12 0.02281 0.00000 -0.00005 -0.00002 -0.00007 0.02274 D13 0.00152 0.00000 0.00005 0.00003 0.00008 0.00160 D14 3.11324 0.00000 0.00008 0.00003 0.00011 3.11334 D15 3.12224 0.00000 0.00007 0.00003 0.00011 3.12235 D16 -0.04923 0.00000 0.00010 0.00003 0.00013 -0.04910 D17 1.42675 0.00000 0.00007 -0.00001 0.00006 1.42681 D18 -2.75760 0.00000 0.00009 -0.00001 0.00008 -2.75752 D19 -0.61502 0.00000 0.00008 -0.00001 0.00007 -0.61495 D20 -1.69424 0.00000 0.00005 -0.00001 0.00004 -1.69420 D21 0.40460 0.00000 0.00007 -0.00001 0.00006 0.40466 D22 2.54718 0.00000 0.00006 -0.00001 0.00005 2.54723 D23 -0.00322 0.00000 -0.00004 -0.00002 -0.00006 -0.00328 D24 3.13615 0.00000 -0.00004 -0.00002 -0.00007 3.13608 D25 -3.11701 0.00000 -0.00006 -0.00002 -0.00008 -3.11709 D26 0.02235 0.00000 -0.00007 -0.00002 -0.00009 0.02226 D27 -1.89675 0.00000 -0.00018 -0.00002 -0.00020 -1.89695 D28 0.23508 0.00000 -0.00017 -0.00002 -0.00019 0.23489 D29 2.25533 0.00000 -0.00019 -0.00001 -0.00020 2.25514 D30 1.21575 0.00000 -0.00015 -0.00003 -0.00018 1.21557 D31 -2.93560 0.00000 -0.00015 -0.00002 -0.00017 -2.93577 D32 -0.91535 0.00000 -0.00017 -0.00001 -0.00018 -0.91553 D33 0.00341 0.00000 0.00000 -0.00001 -0.00001 0.00341 D34 -3.14084 0.00000 -0.00001 -0.00001 -0.00001 -3.14085 D35 -3.13596 0.00000 0.00001 0.00000 0.00001 -3.13595 D36 0.00298 0.00000 0.00000 0.00000 0.00000 0.00297 D37 -0.79630 0.00000 -0.00013 -0.00002 -0.00015 -0.79645 D38 1.18415 0.00000 -0.00016 -0.00002 -0.00018 1.18396 D39 1.32410 0.00000 -0.00014 -0.00001 -0.00015 1.32395 D40 -2.97864 0.00000 -0.00017 -0.00002 -0.00018 -2.97882 D41 -2.96118 0.00000 -0.00013 -0.00001 -0.00014 -2.96132 D42 -0.98073 0.00000 -0.00015 -0.00002 -0.00017 -0.98090 D43 -0.84764 0.00000 0.00007 -0.00001 0.00006 -0.84758 D44 1.30917 0.00000 0.00009 -0.00001 0.00008 1.30926 D45 -2.96297 0.00000 0.00008 0.00000 0.00008 -2.96289 D46 1.06442 0.00000 0.00008 0.00002 0.00010 1.06452 D47 -0.88447 0.00000 0.00011 -0.00001 0.00010 -0.88436 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000560 0.001800 YES RMS Displacement 0.000122 0.001200 YES Predicted change in Energy=-1.204578D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0888 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4089 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0888 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4047 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4904 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4064 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5052 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3935 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0898 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0883 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1096 -DE/DX = 0.0 ! ! R14 R(10,16) 1.823 -DE/DX = 0.0 ! ! R15 R(10,18) 1.1081 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1119 -DE/DX = 0.0 ! ! R17 R(11,15) 1.4271 -DE/DX = 0.0 ! ! R18 R(11,19) 1.1111 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6872 -DE/DX = 0.0 ! ! R20 R(16,17) 1.464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9032 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.0752 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.0214 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8182 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.564 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.6176 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.2009 -DE/DX = 0.0 ! ! A8 A(2,3,10) 117.8612 -DE/DX = 0.0 ! ! A9 A(4,3,10) 122.9275 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.5338 -DE/DX = 0.0 ! ! A11 A(3,4,11) 123.7625 -DE/DX = 0.0 ! ! A12 A(5,4,11) 116.683 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8268 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.6623 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.5108 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7167 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.1148 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.1683 -DE/DX = 0.0 ! ! A19 A(3,10,7) 109.6339 -DE/DX = 0.0 ! ! A20 A(3,10,16) 113.6913 -DE/DX = 0.0 ! ! A21 A(3,10,18) 110.9505 -DE/DX = 0.0 ! ! A22 A(7,10,16) 107.4301 -DE/DX = 0.0 ! ! A23 A(7,10,18) 106.1989 -DE/DX = 0.0 ! ! A24 A(16,10,18) 108.6085 -DE/DX = 0.0 ! ! A25 A(4,11,14) 110.5078 -DE/DX = 0.0 ! ! A26 A(4,11,15) 114.6813 -DE/DX = 0.0 ! ! A27 A(4,11,19) 111.8329 -DE/DX = 0.0 ! ! A28 A(14,11,15) 107.8502 -DE/DX = 0.0 ! ! A29 A(14,11,19) 109.3763 -DE/DX = 0.0 ! ! A30 A(15,11,19) 102.191 -DE/DX = 0.0 ! ! A31 A(11,15,16) 117.8038 -DE/DX = 0.0 ! ! A32 A(10,16,15) 97.2101 -DE/DX = 0.0 ! ! A33 A(10,16,17) 107.581 -DE/DX = 0.0 ! ! A34 A(15,16,17) 109.8022 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0146 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.8396 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.8636 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0386 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.1096 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.9574 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7686 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.0792 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0037 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -178.8684 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.8286 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 1.3067 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0871 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 178.3753 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 178.8913 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -2.8205 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 81.7466 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) -157.999 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) -35.2381 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -97.0727 -DE/DX = 0.0 ! ! D21 D(4,3,10,16) 23.1817 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) 145.9426 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.1845 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.6881 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -178.5918 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 1.2808 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -108.6758 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) 13.4693 -DE/DX = 0.0 ! ! D29 D(3,4,11,19) 129.2211 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 69.6573 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) -168.1976 -DE/DX = 0.0 ! ! D32 D(5,4,11,19) -52.4458 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.1956 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -179.9567 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.6772 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.1705 -DE/DX = 0.0 ! ! D37 D(3,10,16,15) -45.6248 -DE/DX = 0.0 ! ! D38 D(3,10,16,17) 67.8465 -DE/DX = 0.0 ! ! D39 D(7,10,16,15) 75.8654 -DE/DX = 0.0 ! ! D40 D(7,10,16,17) -170.6632 -DE/DX = 0.0 ! ! D41 D(18,10,16,15) -169.6632 -DE/DX = 0.0 ! ! D42 D(18,10,16,17) -56.1919 -DE/DX = 0.0 ! ! D43 D(4,11,15,16) -48.5662 -DE/DX = 0.0 ! ! D44 D(14,11,15,16) 75.0101 -DE/DX = 0.0 ! ! D45 D(19,11,15,16) -169.7656 -DE/DX = 0.0 ! ! D46 D(11,15,16,10) 60.9869 -DE/DX = 0.0 ! ! D47 D(11,15,16,17) -50.6761 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.014477 -1.004810 -0.014015 2 6 0 1.720639 -1.509472 0.097624 3 6 0 0.608153 -0.645188 0.119819 4 6 0 0.815380 0.741125 0.027810 5 6 0 2.125280 1.240223 -0.086331 6 6 0 3.219153 0.377163 -0.105385 7 1 0 -0.941900 -1.468372 1.337860 8 1 0 3.865352 -1.683902 -0.032215 9 1 0 1.567654 -2.585356 0.165687 10 6 0 -0.744171 -1.254188 0.267256 11 6 0 -0.298093 1.753781 0.006033 12 1 0 2.288133 2.315093 -0.162987 13 1 0 4.228240 0.775048 -0.193399 14 1 0 -0.397513 2.201716 -1.006811 15 8 0 -1.575491 1.243190 0.385865 16 16 0 -2.096251 -0.190386 -0.335567 17 8 0 -1.964813 -0.089838 -1.790173 18 1 0 -0.799506 -2.228246 -0.258228 19 1 0 -0.136910 2.561257 0.752001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393257 0.000000 3 C 2.436726 1.408938 0.000000 4 C 2.808214 2.426841 1.404732 0.000000 5 C 2.415797 2.785390 2.428775 1.406402 0.000000 6 C 1.400033 2.417882 2.813048 2.434817 1.393482 7 H 4.206587 2.937514 2.136333 3.112256 4.332712 8 H 1.088800 2.155708 3.422190 3.897010 3.403129 9 H 2.150282 1.088835 2.164947 3.413268 3.874211 10 C 3.777399 2.483795 1.490437 2.543779 3.818490 11 C 4.310841 3.838293 2.566960 1.505247 2.478913 12 H 3.401695 3.875212 3.415490 2.163973 1.089836 13 H 2.161780 3.404672 3.901308 3.420190 2.156454 14 H 4.786349 4.413532 3.222658 2.162147 2.852410 15 O 5.126520 4.304033 2.899147 2.469116 3.730775 16 S 5.185193 4.061563 2.779933 3.078531 4.464313 17 O 5.365188 4.377407 3.252175 3.424184 4.626122 18 H 4.012842 2.644692 2.151859 3.392173 4.540286 19 H 4.820255 4.522116 3.352023 2.178116 2.750534 6 7 8 9 10 6 C 0.000000 7 H 4.775282 0.000000 8 H 2.161231 5.003321 0.000000 9 H 3.402565 2.986554 2.476125 0.000000 10 C 4.302106 1.109578 4.639185 2.669618 0.000000 11 C 3.778692 3.545493 5.399389 4.725950 3.052065 12 H 2.150741 5.196177 4.300777 4.964022 4.703164 13 H 1.088262 5.840208 2.490804 4.301159 5.390258 14 H 4.149920 4.389007 5.849776 5.305911 3.699553 15 O 4.896931 2.942838 6.192368 4.958387 2.634778 16 S 5.350572 2.401277 6.153318 4.405830 1.822962 17 O 5.470841 3.568094 6.294622 4.746716 2.660581 18 H 4.791779 1.773465 4.701945 2.431189 1.108144 19 H 4.094940 4.150800 5.886805 5.453157 3.893759 11 12 13 14 15 11 C 0.000000 12 H 2.651830 0.000000 13 H 4.635233 2.477233 0.000000 14 H 1.111928 2.817373 4.908627 0.000000 15 O 1.427137 4.046950 5.851324 2.060570 0.000000 16 S 2.670178 5.052725 6.399333 3.009723 1.687245 17 O 3.066471 5.149658 6.453807 2.884667 2.581410 18 H 4.022162 5.494044 5.856809 4.510714 3.614951 19 H 1.111065 2.603581 4.810287 1.814002 1.985162 16 17 18 19 16 S 0.000000 17 O 1.463989 0.000000 18 H 2.416693 2.877079 0.000000 19 H 3.548712 4.102704 4.939527 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 -2.958137 -0.860491 0.129027 2 6 0 -1.718931 -1.443714 -0.126675 3 6 0 -0.559148 -0.652362 -0.244027 4 6 0 -0.662834 0.741122 -0.100069 5 6 0 -1.918102 1.319752 0.159652 6 6 0 -3.059646 0.528519 0.271989 7 1 0 0.800917 -1.537501 -1.633512 8 1 0 -3.846268 -1.483793 0.219596 9 1 0 -1.645905 -2.524756 -0.234264 10 6 0 0.727507 -1.342374 -0.543696 11 6 0 0.512305 1.679131 -0.170466 12 1 0 -2.000119 2.400168 0.276781 13 1 0 -4.025742 0.987636 0.472451 14 1 0 0.743617 2.090033 0.836528 15 8 0 1.707608 1.098870 -0.691303 16 16 0 2.201813 -0.385609 -0.059736 17 8 0 2.225536 -0.319289 1.402557 18 1 0 0.770587 -2.332883 -0.048700 19 1 0 0.330673 2.516697 -0.877543 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1489355 0.7368936 0.6155586 ********************************************************************** 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 -- -1.16460 -1.10358 -1.06584 -1.00318 -0.98081 Alpha occ. eigenvalues -- -0.92041 -0.86109 -0.81017 -0.78518 -0.70603 Alpha occ. eigenvalues -- -0.64944 -0.61641 -0.59020 -0.58772 -0.57237 Alpha occ. eigenvalues -- -0.54548 -0.53534 -0.52654 -0.51515 -0.48780 Alpha occ. eigenvalues -- -0.47462 -0.46803 -0.45090 -0.44570 -0.40966 Alpha occ. eigenvalues -- -0.39668 -0.35902 -0.34802 -0.32888 Alpha virt. eigenvalues -- 0.00405 0.00549 0.01027 0.02677 0.04946 Alpha virt. eigenvalues -- 0.09007 0.11162 0.12330 0.13721 0.16166 Alpha virt. eigenvalues -- 0.17055 0.17443 0.17825 0.18008 0.18554 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20222 0.20677 0.20926 Alpha virt. eigenvalues -- 0.21087 0.21696 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22876 0.23400 0.26678 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16460 -1.10358 -1.06584 -1.00318 -0.98081 1 1 C 1S 0.02549 0.32913 -0.16876 -0.08301 0.39493 2 1PX 0.01644 0.10607 -0.03765 0.05668 0.02486 3 1PY 0.00578 0.07175 -0.02726 -0.10689 0.01217 4 1PZ -0.00192 -0.01121 0.00360 -0.01928 -0.00332 5 2 C 1S 0.05636 0.33988 -0.14659 0.22393 0.23066 6 1PX 0.02783 -0.00078 0.02545 0.14495 -0.14620 7 1PY 0.02135 0.12817 -0.03651 -0.00813 0.01163 8 1PZ -0.00120 0.01065 -0.00838 -0.02598 0.02452 9 3 C 1S 0.15950 0.36005 -0.04331 0.37760 -0.14114 10 1PX 0.05298 -0.10717 0.06752 0.08012 -0.09555 11 1PY 0.01737 0.05706 0.05007 -0.14386 -0.13098 12 1PZ 0.00120 0.01813 -0.01157 -0.03331 0.00315 13 4 C 1S 0.13476 0.37700 0.08381 -0.08707 -0.40041 14 1PX 0.04686 -0.08871 0.12518 0.08310 -0.03699 15 1PY -0.02768 -0.06023 0.06366 -0.18458 -0.07269 16 1PZ -0.00420 0.00773 -0.01761 -0.03347 -0.00507 17 5 C 1S 0.04278 0.35051 -0.06852 -0.31489 -0.17514 18 1PX 0.02222 0.02265 0.05803 0.03074 -0.18249 19 1PY -0.01752 -0.12442 0.04708 0.02036 -0.03979 20 1PZ -0.00425 -0.01577 -0.00582 -0.00342 0.02523 21 6 C 1S 0.02332 0.33001 -0.15140 -0.27943 0.21817 22 1PX 0.01519 0.11705 -0.02941 -0.05483 -0.04724 23 1PY -0.00478 -0.05078 0.03494 -0.03732 -0.14177 24 1PZ -0.00272 -0.02391 0.00789 0.00546 -0.00559 25 7 H 1S 0.07418 0.03835 0.00242 0.19829 -0.03806 26 8 H 1S 0.00508 0.09403 -0.05572 -0.03071 0.16651 27 9 H 1S 0.01986 0.09966 -0.04914 0.11596 0.09271 28 10 C 1S 0.22075 0.08679 -0.01501 0.45338 -0.10457 29 1PX 0.04335 -0.08733 -0.00319 -0.09113 0.03331 30 1PY 0.07359 0.02219 0.02649 0.01805 -0.02466 31 1PZ 0.04484 -0.00090 -0.02277 0.00235 -0.01044 32 11 C 1S 0.15978 0.14897 0.36705 -0.17339 -0.25622 33 1PX 0.05355 -0.05719 0.13875 0.00995 0.20522 34 1PY -0.07904 -0.04148 -0.08324 -0.02404 -0.00147 35 1PZ -0.00716 -0.00314 -0.06324 -0.00164 -0.04562 36 12 H 1S 0.01292 0.10546 -0.00933 -0.13637 -0.09344 37 13 H 1S 0.00438 0.09409 -0.04934 -0.11148 0.08984 38 14 H 1S 0.06370 0.05323 0.13145 -0.08097 -0.11106 39 15 O 1S 0.31774 0.03110 0.63197 -0.07076 0.41982 40 1PX -0.04864 -0.05273 -0.17326 0.04224 0.06535 41 1PY -0.10248 0.02505 0.02508 -0.06975 -0.07064 42 1PZ 0.11084 -0.00209 0.09455 -0.03234 0.02645 43 16 S 1S 0.57491 -0.13887 -0.09915 0.05084 0.06385 44 1PX -0.13580 -0.02085 -0.06354 -0.10847 0.00645 45 1PY 0.07364 -0.00673 0.12817 -0.07533 0.11865 46 1PZ 0.20567 -0.10463 -0.20832 -0.14425 -0.06384 47 1D 0 0.05185 -0.02764 -0.05178 -0.03489 -0.00944 48 1D+1 0.01472 -0.00183 0.00187 0.00671 0.00253 49 1D-1 -0.00301 0.00014 -0.01002 -0.00015 -0.01584 50 1D+2 -0.00666 0.00362 -0.00978 0.00604 -0.01817 51 1D-2 -0.00050 -0.00047 -0.01510 0.01483 -0.01173 52 17 O 1S 0.47688 -0.21008 -0.35817 -0.24802 -0.06460 53 1PX -0.03157 -0.00181 -0.00811 -0.01972 0.00555 54 1PY -0.00253 0.00491 0.03216 -0.01377 0.02038 55 1PZ -0.27573 0.09665 0.13307 0.05797 0.00459 56 18 H 1S 0.08060 0.03205 -0.02512 0.19624 -0.03724 57 19 H 1S 0.04352 0.05951 0.13818 -0.08631 -0.11715 6 7 8 9 10 O O O O O Eigenvalues -- -0.92041 -0.86109 -0.81017 -0.78518 -0.70603 1 1 C 1S 0.15431 0.27742 0.24154 -0.07831 0.20995 2 1PX 0.10785 -0.12866 -0.00820 0.17045 -0.08503 3 1PY -0.17451 0.04812 -0.11565 -0.22936 -0.11944 4 1PZ -0.03352 0.02523 -0.00828 -0.04830 -0.00194 5 2 C 1S 0.35179 -0.09067 -0.01122 0.33027 -0.15382 6 1PX -0.04404 -0.14606 -0.23188 -0.05518 -0.21927 7 1PY 0.00382 -0.06534 0.01933 -0.17904 -0.00435 8 1PZ 0.00778 0.01799 0.04311 -0.00648 0.02356 9 3 C 1S 0.09516 -0.20257 -0.15167 -0.24696 -0.13559 10 1PX -0.15672 0.17951 -0.01729 -0.10857 0.12448 11 1PY -0.02405 -0.10237 0.20917 -0.26028 0.11079 12 1PZ 0.02599 -0.03983 0.03573 -0.00274 -0.04650 13 4 C 1S 0.03929 -0.16141 0.23351 -0.15098 0.17305 14 1PX 0.12424 0.18605 0.04465 -0.16051 -0.14676 15 1PY -0.01199 0.16723 0.06165 0.30384 0.07638 16 1PZ -0.02024 -0.01268 0.01569 0.05686 -0.00959 17 5 C 1S -0.30937 -0.14309 -0.11101 0.32576 0.10962 18 1PX 0.13414 -0.09450 0.22510 0.03826 0.24275 19 1PY 0.01749 0.04456 -0.01648 0.17714 0.00787 20 1PZ -0.01977 0.02020 -0.03303 0.01073 -0.05328 21 6 C 1S -0.30394 0.20407 -0.19989 -0.18959 -0.19939 22 1PX -0.04544 -0.12795 -0.01362 0.14635 0.07447 23 1PY -0.14227 -0.12137 -0.18580 0.18246 -0.14807 24 1PZ -0.00548 0.00978 -0.01320 -0.00670 -0.03106 25 7 H 1S -0.13192 0.16041 -0.07205 0.05885 0.19162 26 8 H 1S 0.07445 0.17056 0.15003 -0.04170 0.18230 27 9 H 1S 0.15436 -0.00736 -0.02923 0.25346 -0.07627 28 10 C 1S -0.26759 0.31442 -0.13766 0.06769 0.23353 29 1PX -0.10362 0.08410 0.19903 0.10282 0.03270 30 1PY -0.01934 -0.06456 0.11162 -0.13226 -0.14135 31 1PZ 0.02040 -0.02010 0.01178 -0.01814 -0.11083 32 11 C 1S 0.26724 0.36151 0.00288 0.05394 -0.19463 33 1PX 0.02469 -0.00762 -0.20671 -0.02034 -0.03693 34 1PY 0.02920 0.09681 -0.06651 0.12561 -0.10096 35 1PZ -0.01278 0.00909 0.09354 0.02364 -0.12238 36 12 H 1S -0.13637 -0.03095 -0.07229 0.25043 0.03926 37 13 H 1S -0.14865 0.12898 -0.12956 -0.11680 -0.17517 38 14 H 1S 0.11734 0.17853 0.01149 0.06187 -0.18264 39 15 O 1S -0.05567 -0.26157 -0.17266 0.02038 0.22707 40 1PX -0.13416 -0.17681 0.12975 0.05775 0.00494 41 1PY 0.18882 0.14537 -0.27959 -0.01303 0.07411 42 1PZ 0.02186 0.01938 0.03751 0.00461 -0.16486 43 16 S 1S -0.23111 0.01714 0.36661 0.12660 -0.26998 44 1PX 0.10940 -0.07922 -0.05872 0.00421 -0.01585 45 1PY 0.00996 -0.18428 0.05600 -0.02314 -0.07834 46 1PZ 0.17815 -0.00188 -0.13370 -0.03991 -0.01468 47 1D 0 0.03625 -0.00858 -0.02633 -0.00560 0.00675 48 1D+1 -0.01156 0.00263 0.00680 0.00200 0.00784 49 1D-1 0.01082 0.02524 -0.01418 -0.00082 -0.00018 50 1D+2 0.00791 0.02107 -0.01239 -0.00873 0.00271 51 1D-2 -0.01016 0.02358 -0.00515 0.00659 0.01474 52 17 O 1S 0.29070 -0.06047 -0.34085 -0.09746 0.30245 53 1PX 0.02054 -0.02327 -0.01835 0.00437 0.00858 54 1PY 0.00571 -0.03954 0.01442 -0.01008 -0.03460 55 1PZ -0.00464 0.00240 -0.09483 -0.03718 0.17964 56 18 H 1S -0.10370 0.16863 -0.11287 0.09998 0.15513 57 19 H 1S 0.12794 0.19476 -0.03867 0.07557 -0.08692 11 12 13 14 15 O O O O O Eigenvalues -- -0.64944 -0.61641 -0.59020 -0.58772 -0.57237 1 1 C 1S -0.03273 0.00296 0.07358 -0.14180 -0.09294 2 1PX 0.24330 0.02478 0.11990 0.30294 -0.07668 3 1PY 0.12542 0.26024 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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 0.85290 39 15 O 1S 0.00000 0.00000 0.00000 1.86811 40 1PX 0.00000 0.00000 0.00000 0.00000 1.47872 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D-2 0.03927 52 17 O 1S 0.00000 1.88525 53 1PX 0.00000 0.00000 1.77373 54 1PY 0.00000 0.00000 0.00000 1.70567 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.32696 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 0.80711 57 19 H 1S 0.00000 0.84478 Gross orbital populations: 1 1 1 C 1S 1.10460 2 1PX 1.02899 3 1PY 1.00156 4 1PZ 0.98388 5 2 C 1S 1.10919 6 1PX 0.98327 7 1PY 1.07184 8 1PZ 1.03693 9 3 C 1S 1.07825 10 1PX 0.91970 11 1PY 0.93783 12 1PZ 0.96115 13 4 C 1S 1.10259 14 1PX 0.97857 15 1PY 0.98098 16 1PZ 1.03073 17 5 C 1S 1.10518 18 1PX 0.97015 19 1PY 1.06470 20 1PZ 1.00210 21 6 C 1S 1.10439 22 1PX 1.04548 23 1PY 0.99289 24 1PZ 1.01526 25 7 H 1S 0.80516 26 8 H 1S 0.85440 27 9 H 1S 0.84793 28 10 C 1S 1.13369 29 1PX 1.11263 30 1PY 1.16922 31 1PZ 1.19144 32 11 C 1S 1.09746 33 1PX 0.82939 34 1PY 0.99125 35 1PZ 1.10132 36 12 H 1S 0.85236 37 13 H 1S 0.85082 38 14 H 1S 0.85290 39 15 O 1S 1.86811 40 1PX 1.47872 41 1PY 1.52042 42 1PZ 1.70499 43 16 S 1S 1.83090 44 1PX 1.04353 45 1PY 0.76783 46 1PZ 0.78740 47 1D 0 0.08238 48 1D+1 0.10893 49 1D-1 0.10132 50 1D+2 0.02251 51 1D-2 0.03927 52 17 O 1S 1.88525 53 1PX 1.77373 54 1PY 1.70567 55 1PZ 1.32696 56 18 H 1S 0.80711 57 19 H 1S 0.84478 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 4.201227 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896933 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092867 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142132 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158022 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.805163 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854401 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847928 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.606986 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.019426 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852361 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850818 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852898 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.572239 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.784068 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.691605 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.807114 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.844779 Mulliken charges: 1 1 C -0.119035 2 C -0.201227 3 C 0.103067 4 C -0.092867 5 C -0.142132 6 C -0.158022 7 H 0.194837 8 H 0.145599 9 H 0.152072 10 C -0.606986 11 C -0.019426 12 H 0.147639 13 H 0.149182 14 H 0.147102 15 O -0.572239 16 S 1.215932 17 O -0.691605 18 H 0.192886 19 H 0.155221 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026565 2 C -0.049155 3 C 0.103067 4 C -0.092867 5 C 0.005507 6 C -0.008839 10 C -0.219263 11 C 0.282897 15 O -0.572239 16 S 1.215932 17 O -0.691605 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4441 Y= -0.9227 Z= -2.6670 Tot= 3.1701 N-N= 3.431205135906D+02 E-N=-6.145715396058D+02 KE=-3.440782201954D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.164596 -0.938722 2 O -1.103580 -1.088995 3 O -1.065843 -0.917333 4 O -1.003183 -0.996257 5 O -0.980805 -0.942774 6 O -0.920412 -0.884442 7 O -0.861088 -0.837752 8 O -0.810167 -0.726936 9 O -0.785184 -0.775390 10 O -0.706027 -0.673633 11 O -0.649445 -0.581834 12 O -0.616407 -0.549626 13 O -0.590201 -0.545389 14 O -0.587718 -0.554730 15 O -0.572374 -0.572004 16 O -0.545479 -0.494938 17 O -0.535338 -0.463273 18 O -0.526536 -0.505371 19 O -0.515152 -0.451742 20 O -0.487801 -0.437009 21 O -0.474616 -0.430488 22 O -0.468026 -0.415072 23 O -0.450896 -0.407664 24 O -0.445697 -0.378265 25 O -0.409662 -0.292052 26 O -0.396683 -0.290059 27 O -0.359024 -0.392928 28 O -0.348019 -0.387021 29 O -0.328883 -0.272212 30 V 0.004047 -0.286037 31 V 0.005492 -0.279953 32 V 0.010273 -0.112224 33 V 0.026766 -0.144407 34 V 0.049460 -0.127056 35 V 0.090075 -0.244023 36 V 0.111616 -0.130445 37 V 0.123300 -0.211523 38 V 0.137213 -0.203381 39 V 0.161659 -0.226148 40 V 0.170547 -0.208481 41 V 0.174431 -0.172427 42 V 0.178254 -0.223021 43 V 0.180082 -0.226391 44 V 0.185541 -0.201724 45 V 0.192960 -0.249418 46 V 0.200420 -0.249346 47 V 0.202216 -0.237187 48 V 0.206773 -0.196585 49 V 0.209259 -0.238032 50 V 0.210872 -0.180433 51 V 0.216958 -0.144527 52 V 0.220318 -0.229990 53 V 0.222538 -0.228568 54 V 0.226298 -0.190818 55 V 0.228765 -0.122965 56 V 0.234002 -0.106271 57 V 0.266775 -0.032231 Total kinetic energy from orbitals=-3.440782201954D+01 1|1| IMPERIAL COLLEGE-CHWS-277|FOpt|RPM6|ZDO|C8H8O2S1|WM1415|14-Dec-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=ful l gfprint||Title Card Required||0,1|C,3.0144771947,-1.0048101623,-0.01 40149081|C,1.7206391721,-1.509472488,0.0976239946|C,0.6081533497,-0.64 51879142,0.1198194381|C,0.8153803384,0.7411247918,0.0278101516|C,2.125 2804802,1.2402227508,-0.0863307557|C,3.2191532875,0.3771634109,-0.1053 847146|H,-0.9418997933,-1.4683717849,1.3378596539|H,3.8653515518,-1.68 39023892,-0.032215381|H,1.5676543185,-2.5853556421,0.1656865572|C,-0.7 441714366,-1.2541882081,0.2672562492|C,-0.2980928383,1.7537809342,0.00 60325643|H,2.2881329998,2.3150930371,-0.162987207|H,4.228240471,0.7750 476463,-0.1933986177|H,-0.3975133282,2.2017159835,-1.0068114376|O,-1.5 754906014,1.2431897492,0.3858647708|S,-2.0962511535,-0.19038586,-0.335 5674908|O,-1.9648127905,-0.0898382958,-1.790173046|H,-0.7995061375,-2. 2282459942,-0.2582277782|H,-0.1369101945,2.561256535,0.7520008471||Ver sion=EM64W-G09RevD.01|State=1-A|HF=-0.0780083|RMSD=6.664e-009|RMSF=2.9 87e-006|Dipole=0.432473,-0.4236284,1.0904362|PG=C01 [X(C8H8O2S1)]||@ BE LIKE A POSTAGE STAMP. STICK TO ONE THING UNTIL YOU GET THERE -- JOSH BILLINGS Job cpu time: 0 days 0 hours 1 minutes 14.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 13:22:23 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: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 3\Endo cycloaddition\endo_product_opt_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,3.0144771947,-1.0048101623,-0.0140149081 C,0,1.7206391721,-1.509472488,0.0976239946 C,0,0.6081533497,-0.6451879142,0.1198194381 C,0,0.8153803384,0.7411247918,0.0278101516 C,0,2.1252804802,1.2402227508,-0.0863307557 C,0,3.2191532875,0.3771634109,-0.1053847146 H,0,-0.9418997933,-1.4683717849,1.3378596539 H,0,3.8653515518,-1.6839023892,-0.032215381 H,0,1.5676543185,-2.5853556421,0.1656865572 C,0,-0.7441714366,-1.2541882081,0.2672562492 C,0,-0.2980928383,1.7537809342,0.0060325643 H,0,2.2881329998,2.3150930371,-0.162987207 H,0,4.228240471,0.7750476463,-0.1933986177 H,0,-0.3975133282,2.2017159835,-1.0068114376 O,0,-1.5754906014,1.2431897492,0.3858647708 S,0,-2.0962511535,-0.19038586,-0.3355674908 O,0,-1.9648127905,-0.0898382958,-1.790173046 H,0,-0.7995061375,-2.2282459942,-0.2582277782 H,0,-0.1369101945,2.561256535,0.7520008471 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0888 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4089 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0888 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4047 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4904 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4064 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.5052 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3935 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0898 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0883 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1096 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.823 calculate D2E/DX2 analytically ! ! R15 R(10,18) 1.1081 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.1119 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.4271 calculate D2E/DX2 analytically ! ! R18 R(11,19) 1.1111 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.6872 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.464 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9032 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.0752 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.0214 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.8182 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.564 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.6176 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.2009 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 117.8612 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 122.9275 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.5338 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 123.7625 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 116.683 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.8268 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.6623 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.5108 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.7167 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.1148 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.1683 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 109.6339 calculate D2E/DX2 analytically ! ! A20 A(3,10,16) 113.6913 calculate D2E/DX2 analytically ! ! A21 A(3,10,18) 110.9505 calculate D2E/DX2 analytically ! ! A22 A(7,10,16) 107.4301 calculate D2E/DX2 analytically ! ! A23 A(7,10,18) 106.1989 calculate D2E/DX2 analytically ! ! A24 A(16,10,18) 108.6085 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 110.5078 calculate D2E/DX2 analytically ! ! A26 A(4,11,15) 114.6813 calculate D2E/DX2 analytically ! ! A27 A(4,11,19) 111.8329 calculate D2E/DX2 analytically ! ! A28 A(14,11,15) 107.8502 calculate D2E/DX2 analytically ! ! A29 A(14,11,19) 109.3763 calculate D2E/DX2 analytically ! ! A30 A(15,11,19) 102.191 calculate D2E/DX2 analytically ! ! A31 A(11,15,16) 117.8038 calculate D2E/DX2 analytically ! ! A32 A(10,16,15) 97.2101 calculate D2E/DX2 analytically ! ! A33 A(10,16,17) 107.581 calculate D2E/DX2 analytically ! ! A34 A(15,16,17) 109.8022 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0146 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.8396 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.8636 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.0386 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.1096 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.9574 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.7686 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.0792 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0037 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -178.8684 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.8286 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 1.3067 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0871 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 178.3753 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 178.8913 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -2.8205 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 81.7466 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,16) -157.999 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,18) -35.2381 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -97.0727 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,16) 23.1817 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,18) 145.9426 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.1845 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 179.6881 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -178.5918 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 1.2808 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -108.6758 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,15) 13.4693 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,19) 129.2211 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 69.6573 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,15) -168.1976 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,19) -52.4458 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.1956 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) -179.9567 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) -179.6772 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) 0.1705 calculate D2E/DX2 analytically ! ! D37 D(3,10,16,15) -45.6248 calculate D2E/DX2 analytically ! ! D38 D(3,10,16,17) 67.8465 calculate D2E/DX2 analytically ! ! D39 D(7,10,16,15) 75.8654 calculate D2E/DX2 analytically ! ! D40 D(7,10,16,17) -170.6632 calculate D2E/DX2 analytically ! ! D41 D(18,10,16,15) -169.6632 calculate D2E/DX2 analytically ! ! D42 D(18,10,16,17) -56.1919 calculate D2E/DX2 analytically ! ! D43 D(4,11,15,16) -48.5662 calculate D2E/DX2 analytically ! ! D44 D(14,11,15,16) 75.0101 calculate D2E/DX2 analytically ! ! D45 D(19,11,15,16) -169.7656 calculate D2E/DX2 analytically ! ! D46 D(11,15,16,10) 60.9869 calculate D2E/DX2 analytically ! ! D47 D(11,15,16,17) -50.6761 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 3.014477 -1.004810 -0.014015 2 6 0 1.720639 -1.509472 0.097624 3 6 0 0.608153 -0.645188 0.119819 4 6 0 0.815380 0.741125 0.027810 5 6 0 2.125280 1.240223 -0.086331 6 6 0 3.219153 0.377163 -0.105385 7 1 0 -0.941900 -1.468372 1.337860 8 1 0 3.865352 -1.683902 -0.032215 9 1 0 1.567654 -2.585356 0.165687 10 6 0 -0.744171 -1.254188 0.267256 11 6 0 -0.298093 1.753781 0.006033 12 1 0 2.288133 2.315093 -0.162987 13 1 0 4.228240 0.775048 -0.193399 14 1 0 -0.397513 2.201716 -1.006811 15 8 0 -1.575491 1.243190 0.385865 16 16 0 -2.096251 -0.190386 -0.335567 17 8 0 -1.964813 -0.089838 -1.790173 18 1 0 -0.799506 -2.228246 -0.258228 19 1 0 -0.136910 2.561257 0.752001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393257 0.000000 3 C 2.436726 1.408938 0.000000 4 C 2.808214 2.426841 1.404732 0.000000 5 C 2.415797 2.785390 2.428775 1.406402 0.000000 6 C 1.400033 2.417882 2.813048 2.434817 1.393482 7 H 4.206587 2.937514 2.136333 3.112256 4.332712 8 H 1.088800 2.155708 3.422190 3.897010 3.403129 9 H 2.150282 1.088835 2.164947 3.413268 3.874211 10 C 3.777399 2.483795 1.490437 2.543779 3.818490 11 C 4.310841 3.838293 2.566960 1.505247 2.478913 12 H 3.401695 3.875212 3.415490 2.163973 1.089836 13 H 2.161780 3.404672 3.901308 3.420190 2.156454 14 H 4.786349 4.413532 3.222658 2.162147 2.852410 15 O 5.126520 4.304033 2.899147 2.469116 3.730775 16 S 5.185193 4.061563 2.779933 3.078531 4.464313 17 O 5.365188 4.377407 3.252175 3.424184 4.626122 18 H 4.012842 2.644692 2.151859 3.392173 4.540286 19 H 4.820255 4.522116 3.352023 2.178116 2.750534 6 7 8 9 10 6 C 0.000000 7 H 4.775282 0.000000 8 H 2.161231 5.003321 0.000000 9 H 3.402565 2.986554 2.476125 0.000000 10 C 4.302106 1.109578 4.639185 2.669618 0.000000 11 C 3.778692 3.545493 5.399389 4.725950 3.052065 12 H 2.150741 5.196177 4.300777 4.964022 4.703164 13 H 1.088262 5.840208 2.490804 4.301159 5.390258 14 H 4.149920 4.389007 5.849776 5.305911 3.699553 15 O 4.896931 2.942838 6.192368 4.958387 2.634778 16 S 5.350572 2.401277 6.153318 4.405830 1.822962 17 O 5.470841 3.568094 6.294622 4.746716 2.660581 18 H 4.791779 1.773465 4.701945 2.431189 1.108144 19 H 4.094940 4.150800 5.886805 5.453157 3.893759 11 12 13 14 15 11 C 0.000000 12 H 2.651830 0.000000 13 H 4.635233 2.477233 0.000000 14 H 1.111928 2.817373 4.908627 0.000000 15 O 1.427137 4.046950 5.851324 2.060570 0.000000 16 S 2.670178 5.052725 6.399333 3.009723 1.687245 17 O 3.066471 5.149658 6.453807 2.884667 2.581410 18 H 4.022162 5.494044 5.856809 4.510714 3.614951 19 H 1.111065 2.603581 4.810287 1.814002 1.985162 16 17 18 19 16 S 0.000000 17 O 1.463989 0.000000 18 H 2.416693 2.877079 0.000000 19 H 3.548712 4.102704 4.939527 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 -2.958137 -0.860491 0.129027 2 6 0 -1.718931 -1.443714 -0.126675 3 6 0 -0.559148 -0.652362 -0.244027 4 6 0 -0.662834 0.741122 -0.100069 5 6 0 -1.918102 1.319752 0.159652 6 6 0 -3.059646 0.528519 0.271989 7 1 0 0.800917 -1.537501 -1.633512 8 1 0 -3.846268 -1.483793 0.219596 9 1 0 -1.645905 -2.524756 -0.234264 10 6 0 0.727507 -1.342374 -0.543696 11 6 0 0.512305 1.679131 -0.170466 12 1 0 -2.000119 2.400168 0.276781 13 1 0 -4.025742 0.987636 0.472451 14 1 0 0.743617 2.090033 0.836528 15 8 0 1.707608 1.098870 -0.691303 16 16 0 2.201813 -0.385609 -0.059736 17 8 0 2.225536 -0.319289 1.402557 18 1 0 0.770587 -2.332883 -0.048700 19 1 0 0.330673 2.516697 -0.877543 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1489355 0.7368936 0.6155586 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.590068777448 -1.626092868198 0.243826102554 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 -3.248308296296 -2.728223788242 -0.239380181864 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 -1.056636988454 -1.232784981330 -0.461143465804 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 -1.252575093295 1.400517706144 -0.189102537198 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 -3.624687581341 2.493970642898 0.301698231393 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 -5.781892755912 0.998756193658 0.513984493131 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 1.513513627056 -2.905455619961 -3.086890474242 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 -7.268394075686 -2.803961622374 0.414975382230 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 -3.110308759487 -4.771098299583 -0.442694347662 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 1.374789899499 -2.536718913042 -1.027436414022 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 0.968116950178 3.173097257799 -0.322134464752 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 -3.779677853680 4.535659575651 0.523041017113 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 -7.607550359896 1.866360698068 0.892802822659 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 1.405232711740 3.949589867152 1.580808962046 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O15 Shell 15 SP 6 bf 39 - 42 3.226910681329 2.076563586015 -1.306373890720 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom S16 Shell 16 SPD 6 bf 43 - 51 4.160823353759 -0.728696160848 -0.112885404042 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O17 Shell 17 SP 6 bf 52 - 55 4.205652871537 -0.603368972982 2.650448673129 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 1.456197907848 -4.408509220951 -0.092030537345 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 0.624880577439 4.755868793168 -1.658315200027 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 343.1205135906 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: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 3\Endo cycloaddition\endo_product_opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.780082688075E-01 A.U. after 2 cycles NFock= 1 Conv=0.10D-08 -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=2.86D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.89D-02 Max=3.80D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.11D-02 Max=1.09D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.41D-03 Max=2.38D-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=1.52D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=3.01D-07 Max=3.56D-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=2.08D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.25D-09 Max=4.03D-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 -- -1.16460 -1.10358 -1.06584 -1.00318 -0.98081 Alpha occ. eigenvalues -- -0.92041 -0.86109 -0.81017 -0.78518 -0.70603 Alpha occ. eigenvalues -- -0.64944 -0.61641 -0.59020 -0.58772 -0.57237 Alpha occ. eigenvalues -- -0.54548 -0.53534 -0.52654 -0.51515 -0.48780 Alpha occ. eigenvalues -- -0.47462 -0.46803 -0.45090 -0.44570 -0.40966 Alpha occ. eigenvalues -- -0.39668 -0.35902 -0.34802 -0.32888 Alpha virt. eigenvalues -- 0.00405 0.00549 0.01027 0.02677 0.04946 Alpha virt. eigenvalues -- 0.09007 0.11162 0.12330 0.13721 0.16166 Alpha virt. eigenvalues -- 0.17055 0.17443 0.17825 0.18008 0.18554 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20222 0.20677 0.20926 Alpha virt. eigenvalues -- 0.21087 0.21696 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22876 0.23400 0.26678 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16460 -1.10358 -1.06584 -1.00318 -0.98081 1 1 C 1S 0.02549 0.32913 -0.16876 -0.08301 0.39493 2 1PX 0.01644 0.10607 -0.03765 0.05668 0.02486 3 1PY 0.00578 0.07175 -0.02726 -0.10689 0.01217 4 1PZ -0.00192 -0.01121 0.00360 -0.01928 -0.00332 5 2 C 1S 0.05636 0.33988 -0.14659 0.22393 0.23066 6 1PX 0.02783 -0.00078 0.02545 0.14495 -0.14620 7 1PY 0.02135 0.12817 -0.03651 -0.00813 0.01163 8 1PZ -0.00120 0.01065 -0.00838 -0.02598 0.02452 9 3 C 1S 0.15950 0.36005 -0.04331 0.37760 -0.14114 10 1PX 0.05298 -0.10717 0.06752 0.08012 -0.09555 11 1PY 0.01737 0.05706 0.05007 -0.14386 -0.13098 12 1PZ 0.00120 0.01813 -0.01157 -0.03331 0.00315 13 4 C 1S 0.13476 0.37700 0.08381 -0.08707 -0.40041 14 1PX 0.04686 -0.08871 0.12518 0.08310 -0.03699 15 1PY -0.02768 -0.06023 0.06366 -0.18458 -0.07269 16 1PZ -0.00420 0.00773 -0.01761 -0.03347 -0.00507 17 5 C 1S 0.04278 0.35051 -0.06852 -0.31489 -0.17514 18 1PX 0.02222 0.02265 0.05803 0.03074 -0.18249 19 1PY -0.01752 -0.12442 0.04708 0.02036 -0.03979 20 1PZ -0.00425 -0.01577 -0.00582 -0.00342 0.02523 21 6 C 1S 0.02332 0.33001 -0.15140 -0.27943 0.21817 22 1PX 0.01519 0.11705 -0.02941 -0.05483 -0.04724 23 1PY -0.00478 -0.05078 0.03494 -0.03732 -0.14177 24 1PZ -0.00272 -0.02391 0.00789 0.00546 -0.00559 25 7 H 1S 0.07418 0.03835 0.00242 0.19829 -0.03806 26 8 H 1S 0.00508 0.09403 -0.05572 -0.03071 0.16651 27 9 H 1S 0.01986 0.09966 -0.04914 0.11596 0.09271 28 10 C 1S 0.22075 0.08679 -0.01501 0.45338 -0.10457 29 1PX 0.04335 -0.08733 -0.00319 -0.09113 0.03331 30 1PY 0.07359 0.02219 0.02649 0.01805 -0.02466 31 1PZ 0.04484 -0.00090 -0.02277 0.00235 -0.01044 32 11 C 1S 0.15978 0.14897 0.36705 -0.17339 -0.25622 33 1PX 0.05355 -0.05719 0.13875 0.00995 0.20522 34 1PY -0.07904 -0.04148 -0.08324 -0.02404 -0.00147 35 1PZ -0.00716 -0.00314 -0.06324 -0.00164 -0.04562 36 12 H 1S 0.01292 0.10546 -0.00933 -0.13637 -0.09344 37 13 H 1S 0.00438 0.09409 -0.04934 -0.11148 0.08984 38 14 H 1S 0.06370 0.05323 0.13145 -0.08097 -0.11106 39 15 O 1S 0.31774 0.03110 0.63197 -0.07076 0.41982 40 1PX -0.04864 -0.05273 -0.17326 0.04224 0.06535 41 1PY -0.10248 0.02505 0.02508 -0.06975 -0.07064 42 1PZ 0.11084 -0.00209 0.09455 -0.03234 0.02645 43 16 S 1S 0.57491 -0.13887 -0.09915 0.05084 0.06385 44 1PX -0.13580 -0.02085 -0.06354 -0.10847 0.00645 45 1PY 0.07364 -0.00673 0.12817 -0.07533 0.11865 46 1PZ 0.20567 -0.10463 -0.20832 -0.14425 -0.06384 47 1D 0 0.05185 -0.02764 -0.05178 -0.03489 -0.00944 48 1D+1 0.01472 -0.00183 0.00187 0.00671 0.00253 49 1D-1 -0.00301 0.00014 -0.01002 -0.00015 -0.01584 50 1D+2 -0.00666 0.00362 -0.00978 0.00604 -0.01817 51 1D-2 -0.00050 -0.00047 -0.01510 0.01483 -0.01173 52 17 O 1S 0.47688 -0.21008 -0.35817 -0.24802 -0.06460 53 1PX -0.03157 -0.00181 -0.00811 -0.01972 0.00555 54 1PY -0.00253 0.00491 0.03216 -0.01377 0.02038 55 1PZ -0.27573 0.09665 0.13307 0.05797 0.00459 56 18 H 1S 0.08060 0.03205 -0.02512 0.19624 -0.03724 57 19 H 1S 0.04352 0.05951 0.13818 -0.08631 -0.11715 6 7 8 9 10 O O O O O Eigenvalues -- -0.92041 -0.86109 -0.81017 -0.78518 -0.70603 1 1 C 1S 0.15431 0.27742 0.24154 -0.07831 0.20995 2 1PX 0.10785 -0.12866 -0.00820 0.17045 -0.08503 3 1PY -0.17451 0.04812 -0.11565 -0.22936 -0.11944 4 1PZ -0.03352 0.02523 -0.00828 -0.04830 -0.00194 5 2 C 1S 0.35179 -0.09067 -0.01122 0.33027 -0.15382 6 1PX -0.04404 -0.14606 -0.23188 -0.05518 -0.21927 7 1PY 0.00382 -0.06534 0.01933 -0.17904 -0.00435 8 1PZ 0.00778 0.01799 0.04311 -0.00648 0.02356 9 3 C 1S 0.09516 -0.20257 -0.15167 -0.24696 -0.13559 10 1PX -0.15672 0.17951 -0.01729 -0.10857 0.12448 11 1PY -0.02405 -0.10237 0.20917 -0.26028 0.11079 12 1PZ 0.02599 -0.03983 0.03573 -0.00274 -0.04650 13 4 C 1S 0.03929 -0.16141 0.23351 -0.15098 0.17305 14 1PX 0.12424 0.18605 0.04465 -0.16051 -0.14676 15 1PY -0.01199 0.16723 0.06165 0.30384 0.07638 16 1PZ -0.02024 -0.01268 0.01569 0.05686 -0.00959 17 5 C 1S -0.30937 -0.14309 -0.11101 0.32576 0.10962 18 1PX 0.13414 -0.09450 0.22510 0.03826 0.24275 19 1PY 0.01749 0.04456 -0.01648 0.17714 0.00787 20 1PZ -0.01977 0.02020 -0.03303 0.01073 -0.05328 21 6 C 1S -0.30394 0.20407 -0.19989 -0.18959 -0.19939 22 1PX -0.04544 -0.12795 -0.01362 0.14635 0.07447 23 1PY -0.14227 -0.12137 -0.18580 0.18246 -0.14807 24 1PZ -0.00548 0.00978 -0.01320 -0.00670 -0.03106 25 7 H 1S -0.13192 0.16041 -0.07205 0.05885 0.19162 26 8 H 1S 0.07445 0.17056 0.15003 -0.04170 0.18230 27 9 H 1S 0.15436 -0.00736 -0.02923 0.25346 -0.07627 28 10 C 1S -0.26759 0.31442 -0.13766 0.06769 0.23353 29 1PX -0.10362 0.08410 0.19903 0.10282 0.03270 30 1PY -0.01934 -0.06456 0.11162 -0.13226 -0.14135 31 1PZ 0.02040 -0.02010 0.01178 -0.01814 -0.11083 32 11 C 1S 0.26724 0.36151 0.00288 0.05394 -0.19463 33 1PX 0.02469 -0.00762 -0.20671 -0.02034 -0.03693 34 1PY 0.02920 0.09681 -0.06651 0.12561 -0.10096 35 1PZ -0.01278 0.00909 0.09354 0.02364 -0.12238 36 12 H 1S -0.13637 -0.03095 -0.07229 0.25043 0.03926 37 13 H 1S -0.14865 0.12898 -0.12956 -0.11680 -0.17517 38 14 H 1S 0.11734 0.17853 0.01149 0.06187 -0.18264 39 15 O 1S -0.05567 -0.26157 -0.17266 0.02038 0.22707 40 1PX -0.13416 -0.17681 0.12975 0.05775 0.00494 41 1PY 0.18882 0.14537 -0.27959 -0.01303 0.07411 42 1PZ 0.02186 0.01938 0.03751 0.00461 -0.16486 43 16 S 1S -0.23111 0.01714 0.36661 0.12660 -0.26998 44 1PX 0.10940 -0.07922 -0.05872 0.00421 -0.01585 45 1PY 0.00996 -0.18428 0.05600 -0.02314 -0.07834 46 1PZ 0.17815 -0.00188 -0.13370 -0.03991 -0.01468 47 1D 0 0.03625 -0.00858 -0.02633 -0.00560 0.00675 48 1D+1 -0.01156 0.00263 0.00680 0.00200 0.00784 49 1D-1 0.01082 0.02524 -0.01418 -0.00082 -0.00018 50 1D+2 0.00791 0.02107 -0.01239 -0.00873 0.00271 51 1D-2 -0.01016 0.02358 -0.00515 0.00659 0.01474 52 17 O 1S 0.29070 -0.06047 -0.34085 -0.09746 0.30245 53 1PX 0.02054 -0.02327 -0.01835 0.00437 0.00858 54 1PY 0.00571 -0.03954 0.01442 -0.01008 -0.03460 55 1PZ -0.00464 0.00240 -0.09483 -0.03718 0.17964 56 18 H 1S -0.10370 0.16863 -0.11287 0.09998 0.15513 57 19 H 1S 0.12794 0.19476 -0.03867 0.07557 -0.08692 11 12 13 14 15 O O O O O Eigenvalues -- -0.64944 -0.61641 -0.59020 -0.58772 -0.57237 1 1 C 1S -0.03273 0.00296 0.07358 -0.14180 -0.09294 2 1PX 0.24330 0.02478 0.11990 0.30294 -0.07668 3 1PY 0.12542 0.26024 -0.12038 0.07688 0.06916 4 1PZ -0.02825 0.02172 0.00216 -0.06594 0.08578 5 2 C 1S -0.03039 -0.06281 -0.06197 0.15461 0.05204 6 1PX -0.06116 0.15241 -0.19277 -0.13826 0.11591 7 1PY 0.23948 0.17706 0.07133 -0.09992 -0.23132 8 1PZ 0.03568 -0.01026 0.08625 -0.03128 0.07371 9 3 C 1S -0.07658 -0.01902 0.00031 -0.19551 -0.12546 10 1PX -0.18175 -0.12666 0.15671 -0.07472 -0.06234 11 1PY 0.09917 -0.17466 0.06680 0.10944 -0.01093 12 1PZ 0.04985 -0.00051 0.07448 -0.06757 0.22033 13 4 C 1S -0.06727 -0.03189 -0.10490 0.08042 0.18442 14 1PX -0.19624 -0.14086 0.04790 0.17803 -0.02006 15 1PY -0.12923 0.14327 -0.14379 0.05287 0.08506 16 1PZ -0.01038 0.09710 0.15904 -0.07085 0.18046 17 5 C 1S -0.01013 -0.07906 0.10500 -0.12616 -0.06163 18 1PX -0.00887 0.17095 -0.15492 -0.14196 0.17809 19 1PY -0.24563 -0.15306 0.00186 -0.21853 -0.17671 20 1PZ -0.03407 -0.01508 0.11383 -0.02154 0.04552 21 6 C 1S -0.05378 0.01534 -0.08201 0.14442 0.08690 22 1PX 0.27350 0.05003 0.25885 0.05870 -0.13655 23 1PY -0.09289 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0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.85236 37 13 H 1S 0.00000 0.85082 38 14 H 1S 0.00000 0.00000 0.85290 39 15 O 1S 0.00000 0.00000 0.00000 1.86811 40 1PX 0.00000 0.00000 0.00000 0.00000 1.47872 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 1.52042 42 1PZ 0.00000 1.70499 43 16 S 1S 0.00000 0.00000 1.83090 44 1PX 0.00000 0.00000 0.00000 1.04353 45 1PY 0.00000 0.00000 0.00000 0.00000 0.76783 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 0.78740 47 1D 0 0.00000 0.08238 48 1D+1 0.00000 0.00000 0.10893 49 1D-1 0.00000 0.00000 0.00000 0.10132 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.02251 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D-2 0.03927 52 17 O 1S 0.00000 1.88525 53 1PX 0.00000 0.00000 1.77373 54 1PY 0.00000 0.00000 0.00000 1.70567 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.32696 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 0.80711 57 19 H 1S 0.00000 0.84478 Gross orbital populations: 1 1 1 C 1S 1.10460 2 1PX 1.02899 3 1PY 1.00156 4 1PZ 0.98388 5 2 C 1S 1.10919 6 1PX 0.98327 7 1PY 1.07184 8 1PZ 1.03693 9 3 C 1S 1.07825 10 1PX 0.91970 11 1PY 0.93783 12 1PZ 0.96115 13 4 C 1S 1.10259 14 1PX 0.97857 15 1PY 0.98098 16 1PZ 1.03073 17 5 C 1S 1.10518 18 1PX 0.97015 19 1PY 1.06470 20 1PZ 1.00210 21 6 C 1S 1.10439 22 1PX 1.04548 23 1PY 0.99289 24 1PZ 1.01526 25 7 H 1S 0.80516 26 8 H 1S 0.85440 27 9 H 1S 0.84793 28 10 C 1S 1.13369 29 1PX 1.11263 30 1PY 1.16922 31 1PZ 1.19144 32 11 C 1S 1.09746 33 1PX 0.82939 34 1PY 0.99125 35 1PZ 1.10132 36 12 H 1S 0.85236 37 13 H 1S 0.85082 38 14 H 1S 0.85290 39 15 O 1S 1.86811 40 1PX 1.47872 41 1PY 1.52042 42 1PZ 1.70499 43 16 S 1S 1.83090 44 1PX 1.04353 45 1PY 0.76783 46 1PZ 0.78740 47 1D 0 0.08238 48 1D+1 0.10893 49 1D-1 0.10132 50 1D+2 0.02251 51 1D-2 0.03927 52 17 O 1S 1.88525 53 1PX 1.77373 54 1PY 1.70567 55 1PZ 1.32696 56 18 H 1S 0.80711 57 19 H 1S 0.84478 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 4.201227 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896933 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092867 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142132 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158022 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.805163 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854401 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847928 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.606986 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.019426 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852361 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850818 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852898 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.572239 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.784068 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.691605 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.807114 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.844779 Mulliken charges: 1 1 C -0.119035 2 C -0.201227 3 C 0.103067 4 C -0.092867 5 C -0.142132 6 C -0.158022 7 H 0.194837 8 H 0.145599 9 H 0.152072 10 C -0.606986 11 C -0.019426 12 H 0.147639 13 H 0.149182 14 H 0.147102 15 O -0.572239 16 S 1.215932 17 O -0.691605 18 H 0.192886 19 H 0.155221 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026565 2 C -0.049155 3 C 0.103067 4 C -0.092867 5 C 0.005507 6 C -0.008839 10 C -0.219263 11 C 0.282897 15 O -0.572239 16 S 1.215932 17 O -0.691605 APT charges: 1 1 C -0.133465 2 C -0.242697 3 C 0.192401 4 C -0.109876 5 C -0.124376 6 C -0.241861 7 H 0.200781 8 H 0.180706 9 H 0.178505 10 C -0.813850 11 C 0.083899 12 H 0.170477 13 H 0.188377 14 H 0.113373 15 O -0.781145 16 S 1.564423 17 O -0.775244 18 H 0.217865 19 H 0.131719 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.047240 2 C -0.064192 3 C 0.192401 4 C -0.109876 5 C 0.046101 6 C -0.053484 10 C -0.395204 11 C 0.328991 15 O -0.781145 16 S 1.564423 17 O -0.775244 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4441 Y= -0.9227 Z= -2.6670 Tot= 3.1701 N-N= 3.431205135906D+02 E-N=-6.145715396033D+02 KE=-3.440782202075D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.164596 -0.938722 2 O -1.103580 -1.088995 3 O -1.065843 -0.917333 4 O -1.003183 -0.996257 5 O -0.980805 -0.942774 6 O -0.920412 -0.884442 7 O -0.861088 -0.837752 8 O -0.810167 -0.726936 9 O -0.785184 -0.775390 10 O -0.706027 -0.673633 11 O -0.649445 -0.581834 12 O -0.616407 -0.549626 13 O -0.590201 -0.545389 14 O -0.587718 -0.554730 15 O -0.572374 -0.572004 16 O -0.545479 -0.494938 17 O -0.535338 -0.463273 18 O -0.526536 -0.505371 19 O -0.515152 -0.451742 20 O -0.487801 -0.437009 21 O -0.474616 -0.430488 22 O -0.468026 -0.415072 23 O -0.450896 -0.407664 24 O -0.445697 -0.378265 25 O -0.409662 -0.292052 26 O -0.396683 -0.290059 27 O -0.359024 -0.392928 28 O -0.348019 -0.387021 29 O -0.328883 -0.272212 30 V 0.004047 -0.286037 31 V 0.005492 -0.279953 32 V 0.010273 -0.112224 33 V 0.026766 -0.144407 34 V 0.049460 -0.127056 35 V 0.090075 -0.244023 36 V 0.111616 -0.130445 37 V 0.123300 -0.211523 38 V 0.137213 -0.203381 39 V 0.161659 -0.226148 40 V 0.170547 -0.208481 41 V 0.174431 -0.172427 42 V 0.178254 -0.223021 43 V 0.180082 -0.226391 44 V 0.185541 -0.201724 45 V 0.192960 -0.249418 46 V 0.200420 -0.249346 47 V 0.202216 -0.237187 48 V 0.206773 -0.196585 49 V 0.209259 -0.238032 50 V 0.210872 -0.180433 51 V 0.216958 -0.144527 52 V 0.220318 -0.229990 53 V 0.222538 -0.228568 54 V 0.226298 -0.190818 55 V 0.228765 -0.122965 56 V 0.234002 -0.106271 57 V 0.266775 -0.032231 Total kinetic energy from orbitals=-3.440782202075D+01 Exact polarizability: 119.852 0.594 102.530 -1.166 0.673 50.085 Approx polarizability: 87.929 -0.842 93.855 -2.984 0.603 44.286 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.6338 -0.5824 -0.1160 0.1297 0.9560 1.2844 Low frequencies --- 27.8466 97.2389 141.3199 Diagonal vibrational polarizability: 185.3051337 49.0064104 59.1490597 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 -- 27.8466 97.2389 141.3199 Red. masses -- 4.1159 5.3646 2.9704 Frc consts -- 0.0019 0.0299 0.0350 IR Inten -- 5.7023 9.0843 11.3884 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 0.12 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 0.28 0.05 -0.01 0.15 9 1 0.06 -0.01 0.02 0.09 -0.02 0.41 0.05 -0.03 0.21 10 6 0.02 0.06 -0.21 -0.01 0.07 -0.06 0.01 0.01 -0.11 11 6 0.00 0.04 -0.19 -0.06 0.05 0.01 0.08 -0.05 0.22 12 1 0.03 -0.01 0.03 -0.14 0.05 -0.42 0.01 0.02 -0.18 13 1 0.07 -0.04 0.22 -0.09 0.00 -0.27 0.00 0.02 -0.19 14 1 -0.09 0.24 -0.26 -0.20 0.10 0.02 0.17 -0.39 0.34 15 8 0.08 0.01 0.02 0.03 0.10 0.19 -0.02 -0.01 -0.06 16 16 -0.03 0.00 0.08 0.01 0.02 -0.03 -0.01 -0.02 -0.03 17 8 -0.25 -0.06 0.08 0.14 -0.29 -0.03 -0.18 0.11 -0.03 18 1 0.01 -0.05 -0.43 0.02 0.02 -0.16 0.03 -0.06 -0.25 19 1 0.01 -0.11 -0.37 0.00 0.03 -0.04 0.10 0.19 0.50 4 5 6 A A A Frequencies -- 225.4755 254.8625 294.3924 Red. masses -- 3.1022 3.3816 7.3336 Frc consts -- 0.0929 0.1294 0.3745 IR Inten -- 5.3574 3.3138 19.6059 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 -0.16 0.06 0.01 0.01 0.02 0.07 -0.02 7 1 -0.11 0.22 -0.09 -0.03 -0.61 0.26 -0.04 0.01 -0.10 8 1 -0.05 0.03 -0.38 0.04 0.02 0.00 -0.19 0.16 -0.01 9 1 0.07 -0.03 0.28 0.02 -0.01 0.00 -0.27 -0.09 0.12 10 6 0.00 0.03 -0.04 0.02 -0.12 0.16 -0.04 -0.08 -0.09 11 6 -0.01 0.03 -0.08 0.00 0.06 0.01 -0.03 -0.07 -0.02 12 1 0.04 -0.03 0.28 0.07 -0.01 -0.02 0.24 -0.06 0.05 13 1 -0.06 0.02 -0.38 0.07 0.01 0.03 0.07 0.19 -0.06 14 1 0.05 0.27 -0.20 -0.03 0.06 0.02 -0.29 0.16 -0.05 15 8 -0.01 -0.01 -0.05 0.03 0.11 0.03 0.23 0.18 0.32 16 16 0.00 0.01 -0.02 -0.04 0.07 -0.08 -0.03 -0.03 -0.07 17 8 -0.06 -0.05 -0.02 -0.22 -0.13 -0.06 0.03 0.28 -0.09 18 1 0.07 -0.05 -0.22 0.05 0.08 0.61 0.06 -0.11 -0.17 19 1 -0.11 -0.15 -0.27 -0.04 0.05 0.02 -0.08 -0.23 -0.21 7 8 9 A A A Frequencies -- 338.9653 393.0109 410.1055 Red. masses -- 5.8850 9.0057 2.4854 Frc consts -- 0.3984 0.8196 0.2463 IR Inten -- 20.3524 26.2888 12.1229 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 0.03 0.00 12 1 -0.28 0.01 0.05 -0.25 -0.03 -0.11 -0.06 0.05 -0.54 13 1 -0.08 -0.26 -0.02 -0.18 -0.07 0.24 0.03 0.01 0.05 14 1 0.04 0.26 -0.07 0.09 -0.24 -0.01 0.05 0.26 -0.12 15 8 0.10 -0.02 0.16 0.25 -0.01 -0.01 -0.02 0.00 0.00 16 16 -0.07 -0.19 -0.06 0.31 0.01 -0.07 -0.01 0.00 -0.01 17 8 -0.02 0.16 -0.08 -0.22 -0.02 -0.04 -0.01 0.00 -0.01 18 1 -0.26 0.04 0.18 0.07 0.24 0.19 0.06 -0.08 -0.18 19 1 0.20 0.02 -0.18 0.16 -0.14 -0.03 -0.12 -0.14 -0.17 10 11 12 A A A Frequencies -- 437.0414 454.8077 568.7205 Red. masses -- 6.2519 2.7006 6.2536 Frc consts -- 0.7036 0.3291 1.1917 IR Inten -- 21.7386 1.4303 1.5828 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 -0.13 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 0.00 0.08 0.16 0.02 12 1 0.05 0.07 0.12 0.00 -0.06 0.23 -0.06 -0.26 -0.17 13 1 -0.15 0.09 -0.24 -0.10 0.04 -0.56 -0.14 0.14 0.14 14 1 -0.28 0.24 -0.08 0.14 0.09 -0.07 0.14 0.18 -0.01 15 8 -0.22 -0.13 0.17 0.07 0.01 -0.05 0.01 0.06 -0.06 16 16 0.16 -0.06 -0.04 0.00 0.02 0.01 -0.01 -0.01 0.03 17 8 -0.09 0.07 -0.04 0.01 -0.01 0.02 0.03 0.00 0.03 18 1 0.08 -0.04 0.09 -0.07 0.10 0.16 0.06 -0.21 -0.12 19 1 -0.16 -0.22 -0.25 -0.02 -0.08 -0.07 0.02 0.15 0.03 13 14 15 A A A Frequencies -- 613.8897 639.2188 663.1902 Red. masses -- 6.2103 3.4196 5.8281 Frc consts -- 1.3789 0.8232 1.5103 IR Inten -- 36.0362 26.1929 68.2443 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 -0.12 -0.01 -0.02 -0.01 0.08 0.02 0.00 -0.06 2 6 -0.15 -0.04 0.05 -0.03 0.01 -0.08 -0.02 -0.10 0.06 3 6 -0.14 0.03 -0.09 0.03 -0.03 0.19 -0.08 0.00 -0.19 4 6 0.17 0.06 -0.02 0.00 0.02 -0.22 -0.01 -0.04 0.19 5 6 0.18 -0.07 -0.07 0.05 -0.05 0.07 -0.02 0.07 -0.05 6 6 0.19 -0.10 -0.02 0.01 0.00 -0.08 0.05 0.02 0.05 7 1 -0.05 0.06 0.02 -0.11 0.34 0.00 0.12 -0.21 0.04 8 1 -0.28 0.02 0.01 0.00 -0.01 0.22 -0.05 0.09 -0.12 9 1 -0.02 -0.05 0.24 -0.09 0.04 -0.36 0.01 -0.12 0.34 10 6 -0.08 0.08 0.01 0.03 0.00 0.10 -0.01 0.03 -0.02 11 6 0.03 0.24 0.07 -0.06 0.12 -0.04 -0.08 0.08 0.03 12 1 0.07 -0.08 -0.04 0.10 -0.07 0.39 -0.05 0.09 -0.32 13 1 0.30 0.09 0.10 0.02 0.06 -0.20 0.04 -0.04 0.13 14 1 0.03 0.48 -0.05 -0.19 -0.14 0.10 -0.03 0.23 -0.06 15 8 -0.21 -0.17 0.10 -0.07 0.14 -0.04 -0.03 0.32 -0.17 16 16 0.13 0.02 -0.02 0.05 -0.10 0.01 0.09 -0.18 0.05 17 8 -0.05 0.02 -0.02 -0.02 -0.01 0.00 0.00 -0.01 0.05 18 1 -0.12 0.12 0.07 0.06 -0.15 -0.23 -0.17 0.10 0.20 19 1 0.13 0.07 -0.18 0.00 0.32 0.19 -0.46 0.01 0.02 16 17 18 A A A Frequencies -- 746.9399 792.7580 828.0960 Red. masses -- 4.9302 1.2672 4.6025 Frc consts -- 1.6206 0.4692 1.8595 IR Inten -- 22.7598 47.8243 13.0636 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 -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 0.04 -0.16 0.01 -0.03 -0.14 -0.02 8 1 0.07 -0.02 0.15 -0.11 0.04 -0.52 -0.11 -0.16 0.28 9 1 0.03 0.03 0.27 -0.05 0.06 -0.39 0.22 0.27 0.09 10 6 0.21 0.38 0.19 0.02 0.06 -0.04 0.03 0.00 -0.05 11 6 -0.01 -0.06 0.02 -0.02 -0.02 -0.03 -0.12 -0.24 -0.03 12 1 0.17 -0.15 0.03 -0.03 0.02 -0.36 0.01 0.08 0.17 13 1 0.03 0.13 0.18 -0.05 0.07 -0.53 0.31 -0.02 0.25 14 1 -0.02 0.06 -0.03 -0.07 -0.13 0.04 -0.18 -0.24 0.01 15 8 -0.03 -0.03 0.02 -0.01 0.00 0.01 -0.02 0.06 0.00 16 16 -0.12 -0.08 -0.04 -0.01 -0.01 0.00 -0.02 -0.01 0.01 17 8 -0.02 -0.01 -0.06 0.00 0.00 0.01 0.01 0.00 0.01 18 1 0.22 0.32 0.15 0.01 0.15 0.17 -0.02 0.04 0.07 19 1 -0.11 -0.15 -0.07 0.03 0.06 0.06 -0.26 -0.22 0.01 19 20 21 A A A Frequencies -- 854.8521 873.4844 897.5051 Red. masses -- 1.9672 2.7184 1.4066 Frc consts -- 0.8470 1.2220 0.6675 IR Inten -- 41.3280 16.6108 10.1554 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 0.05 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 -0.15 0.12 -0.26 -0.11 0.10 0.31 -0.09 0.05 -0.53 13 1 -0.03 -0.03 -0.31 0.03 -0.08 0.26 -0.03 0.02 -0.18 14 1 0.04 0.00 0.00 0.12 0.08 -0.01 -0.04 -0.19 0.05 15 8 0.03 0.00 0.00 0.02 -0.03 0.00 0.00 -0.01 0.02 16 16 -0.02 0.01 -0.01 -0.04 -0.03 0.00 0.00 -0.01 0.00 17 8 -0.02 -0.01 -0.05 0.01 0.00 0.01 0.01 0.00 0.02 18 1 0.02 -0.33 -0.40 0.43 0.16 0.22 0.12 0.10 0.11 19 1 0.05 0.04 0.01 0.16 0.12 0.01 0.11 0.19 0.12 22 23 24 A A A Frequencies -- 943.8523 971.1620 984.4298 Red. masses -- 1.6089 1.7346 1.7161 Frc consts -- 0.8445 0.9639 0.9799 IR Inten -- 2.2904 8.7305 0.4706 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.04 -0.02 0.00 -0.10 -0.02 0.01 -0.13 2 6 -0.02 0.01 -0.10 0.01 -0.01 0.09 0.01 -0.01 0.07 3 6 0.01 -0.01 0.06 0.00 0.00 0.00 0.00 0.00 -0.02 4 6 -0.02 0.01 -0.08 -0.02 0.01 -0.12 0.01 0.00 0.06 5 6 -0.02 0.02 -0.05 0.00 0.00 0.10 -0.01 0.00 -0.11 6 6 0.02 -0.01 0.09 0.00 0.00 0.00 0.02 -0.01 0.15 7 1 -0.17 -0.10 -0.02 0.04 0.01 0.00 0.06 0.02 0.01 8 1 -0.04 0.01 -0.19 0.08 -0.05 0.47 0.09 -0.04 0.52 9 1 0.08 -0.04 0.47 -0.06 0.04 -0.41 -0.04 0.02 -0.25 10 6 0.02 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.04 -0.03 0.11 0.05 -0.04 0.13 -0.02 0.01 -0.05 12 1 0.03 -0.01 0.29 -0.08 0.05 -0.43 0.08 -0.05 0.43 13 1 -0.09 0.03 -0.50 -0.02 -0.02 -0.01 -0.09 0.06 -0.58 14 1 0.05 0.35 -0.08 0.01 0.38 -0.08 0.01 -0.14 0.03 15 8 0.00 0.01 -0.03 -0.01 0.02 -0.03 0.00 -0.01 0.01 16 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 18 1 0.15 0.04 0.05 -0.01 -0.01 0.00 -0.06 0.00 0.00 19 1 -0.12 -0.29 -0.22 -0.10 -0.33 -0.25 0.03 0.12 0.09 25 26 27 A A A Frequencies -- 1057.9991 1070.2239 1092.8697 Red. masses -- 2.3430 5.3115 1.7050 Frc consts -- 1.5453 3.5844 1.1998 IR Inten -- 94.7818 124.8493 40.0943 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 0.02 -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 -0.12 0.05 0.15 -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 -0.04 -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 -0.01 14 1 -0.03 0.01 0.01 0.06 0.06 -0.06 -0.02 0.01 0.00 15 8 -0.01 0.00 0.00 -0.05 0.05 0.02 0.00 0.00 0.00 16 16 0.00 0.01 0.09 0.01 0.00 0.14 0.00 0.00 -0.08 17 8 -0.01 -0.01 -0.19 -0.01 -0.01 -0.27 0.00 0.00 0.13 18 1 -0.58 0.05 0.08 0.16 0.09 0.13 -0.59 -0.01 0.02 19 1 -0.06 -0.01 0.01 0.08 -0.04 -0.03 0.07 -0.04 -0.05 28 29 30 A A A Frequencies -- 1114.5456 1151.4984 1155.4003 Red. masses -- 5.7746 1.2208 1.3539 Frc consts -- 4.2264 0.9537 1.0649 IR Inten -- 37.1437 4.8697 4.0844 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 0.01 -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 0.05 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 0.00 0.00 8 1 -0.08 0.05 0.02 -0.18 0.30 0.06 0.17 -0.40 -0.06 9 1 0.24 -0.07 -0.05 0.03 -0.03 -0.02 0.48 -0.02 -0.08 10 6 0.09 -0.05 0.00 0.04 -0.01 0.00 0.00 -0.01 -0.01 11 6 0.33 -0.26 -0.15 0.00 -0.04 -0.03 -0.02 0.02 0.00 12 1 0.07 0.01 0.03 -0.28 -0.07 0.01 0.39 0.09 -0.06 13 1 -0.07 0.07 0.02 0.08 0.15 0.00 0.16 0.52 0.02 14 1 -0.26 -0.10 0.00 0.59 -0.07 -0.14 0.19 -0.01 -0.04 15 8 -0.28 0.18 0.09 -0.01 0.00 0.05 0.01 -0.01 0.01 16 16 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.06 0.00 0.00 0.01 0.00 0.00 0.00 18 1 0.03 -0.10 -0.12 -0.01 -0.05 -0.07 0.02 0.00 0.01 19 1 0.61 -0.10 -0.18 -0.58 0.00 0.17 -0.16 0.01 0.04 31 32 33 A A A Frequencies -- 1162.4996 1204.4292 1234.9920 Red. masses -- 1.3676 1.1580 1.1517 Frc consts -- 1.0889 0.9897 1.0349 IR Inten -- 22.2021 39.4166 44.0531 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 -0.08 -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 8 -0.04 0.01 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.01 0.00 0.00 17 8 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 18 1 -0.10 0.04 0.06 0.45 0.22 0.46 -0.27 0.16 0.39 19 1 -0.29 0.07 0.13 -0.03 0.01 0.02 0.01 0.05 0.07 34 35 36 A A A Frequencies -- 1242.6981 1245.3266 1275.8276 Red. masses -- 1.1658 1.2199 1.4352 Frc consts -- 1.0607 1.1146 1.3764 IR Inten -- 19.1682 4.0716 45.5729 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 -0.32 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 0.06 0.00 0.22 0.35 0.00 14 1 0.14 0.48 -0.25 -0.18 0.47 -0.18 0.48 -0.03 -0.10 15 8 0.00 0.01 0.00 0.01 -0.02 -0.01 -0.03 0.04 0.01 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.25 0.04 0.11 0.27 -0.08 -0.21 0.35 -0.03 -0.12 19 1 0.27 0.31 0.33 0.00 0.30 0.42 0.41 -0.01 -0.14 37 38 39 A A A Frequencies -- 1282.1288 1304.2946 1347.7909 Red. masses -- 2.0792 1.3125 4.2168 Frc consts -- 2.0137 1.3155 4.5131 IR Inten -- 33.0528 16.4838 1.8377 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 0.05 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 0.01 -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 0.16 0.00 0.09 0.18 0.00 -0.24 -0.11 0.03 14 1 -0.05 -0.01 0.03 -0.50 0.07 0.09 0.14 -0.09 -0.01 15 8 -0.03 0.00 0.02 0.00 -0.03 0.00 0.00 0.01 0.00 16 16 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 18 1 -0.09 -0.01 -0.09 0.18 0.00 -0.04 0.13 0.03 -0.03 19 1 -0.09 0.04 0.02 -0.52 0.05 0.20 0.14 -0.07 -0.09 40 41 42 A A A Frequencies -- 1477.8415 1535.3118 1645.1127 Red. masses -- 4.6886 4.9087 10.4011 Frc consts -- 6.0332 6.8173 16.5851 IR Inten -- 18.5148 35.5024 0.9243 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 0.19 0.00 2 6 0.01 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 0.17 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 0.02 0.14 0.01 14 1 0.06 -0.04 0.01 -0.08 -0.06 0.04 0.08 0.05 -0.06 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.12 0.00 0.00 -0.09 0.02 0.03 0.20 0.00 -0.04 19 1 0.07 -0.02 -0.05 -0.11 -0.05 -0.02 0.12 0.04 0.03 43 44 45 A A A Frequencies -- 1647.6630 2647.9876 2663.5374 Red. masses -- 10.6692 1.0840 1.0861 Frc consts -- 17.0655 4.4783 4.5398 IR Inten -- 16.7687 51.2204 102.2806 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 0.23 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 0.06 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 0.05 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.08 -0.07 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.10 0.01 -0.02 0.17 0.34 0.73 0.00 0.00 0.01 15 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.08 0.00 -0.05 0.00 0.00 0.00 0.04 -0.62 0.27 19 1 0.15 0.03 -0.01 0.09 -0.45 0.33 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2711.6452 2732.1178 2747.7569 Red. masses -- 1.0454 1.0481 1.0695 Frc consts -- 4.5289 4.6095 4.7578 IR Inten -- 65.6117 102.7988 26.1257 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 0.61 0.07 13 1 0.00 0.00 0.00 -0.02 0.01 0.00 0.45 -0.22 -0.09 14 1 0.12 0.20 0.52 -0.01 -0.01 -0.02 0.00 0.01 0.02 15 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.03 -0.02 -0.03 0.64 -0.33 0.00 0.04 -0.02 19 1 -0.15 0.62 -0.51 0.01 -0.03 0.02 0.00 0.02 -0.02 49 50 51 A A A Frequencies -- 2752.4863 2757.7597 2767.2907 Red. masses -- 1.0700 1.0716 1.0792 Frc consts -- 4.7761 4.8018 4.8692 IR Inten -- 46.2463 206.0021 130.5991 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.00 -0.01 -0.02 0.00 -0.04 -0.03 0.00 2 6 -0.01 0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.05 -0.01 0.01 -0.02 0.00 0.00 0.03 0.00 6 6 -0.01 0.00 0.00 0.04 -0.02 -0.01 -0.04 0.02 0.01 7 1 0.00 -0.01 -0.03 0.00 0.01 0.04 0.00 0.01 0.04 8 1 0.51 0.36 -0.05 0.23 0.16 -0.02 0.45 0.32 -0.05 9 1 0.03 -0.44 -0.04 -0.05 0.68 0.07 -0.03 0.44 0.04 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.05 0.63 0.07 -0.02 0.30 0.03 0.03 -0.33 -0.04 13 1 0.10 -0.05 -0.02 -0.53 0.25 0.11 0.54 -0.26 -0.11 14 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.04 0.02 0.00 0.05 -0.02 0.00 0.05 -0.02 19 1 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 -0.02 0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 16 and mass 31.97207 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 839.830312449.120372931.87573 X 0.99998 0.00115 -0.00654 Y -0.00098 0.99966 0.02608 Z 0.00656 -0.02608 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10313 0.03537 0.02954 Rotational constants (GHZ): 2.14894 0.73689 0.61556 Zero-point vibrational energy 355782.6 (Joules/Mol) 85.03407 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.06 139.90 203.33 324.41 366.69 (Kelvin) 423.56 487.69 565.45 590.05 628.80 654.37 818.26 883.25 919.69 954.18 1074.68 1140.60 1191.44 1229.94 1256.75 1291.31 1357.99 1397.28 1416.37 1522.22 1539.81 1572.39 1603.58 1656.75 1662.36 1672.58 1732.90 1776.88 1787.96 1791.74 1835.63 1844.70 1876.59 1939.17 2126.28 2208.97 2366.95 2370.62 3809.86 3832.23 3901.45 3930.90 3953.40 3960.21 3967.80 3981.51 Zero-point correction= 0.135510 (Hartree/Particle) Thermal correction to Energy= 0.145011 Thermal correction to Enthalpy= 0.145955 Thermal correction to Gibbs Free Energy= 0.099704 Sum of electronic and zero-point Energies= 0.057502 Sum of electronic and thermal Energies= 0.067003 Sum of electronic and thermal Enthalpies= 0.067947 Sum of electronic and thermal Free Energies= 0.021696 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.996 36.592 97.343 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.179 Vibrational 89.218 30.630 25.899 Vibration 1 0.593 1.984 5.977 Vibration 2 0.603 1.951 3.509 Vibration 3 0.615 1.912 2.786 Vibration 4 0.650 1.802 1.915 Vibration 5 0.665 1.755 1.697 Vibration 6 0.689 1.684 1.449 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 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.137809D-45 -45.860723 -105.598218 Total V=0 0.294857D+17 16.469611 37.922681 Vib (Bot) 0.183123D-59 -59.737258 -137.550119 Vib (Bot) 1 0.743606D+01 0.871343 2.006342 Vib (Bot) 2 0.211166D+01 0.324625 0.747476 Vib (Bot) 3 0.143832D+01 0.157855 0.363475 Vib (Bot) 4 0.875239D+00 -0.057873 -0.133258 Vib (Bot) 5 0.764014D+00 -0.116899 -0.269170 Vib (Bot) 6 0.648022D+00 -0.188410 -0.433831 Vib (Bot) 7 0.548157D+00 -0.261095 -0.601193 Vib (Bot) 8 0.455823D+00 -0.341204 -0.785651 Vib (Bot) 9 0.431372D+00 -0.365148 -0.840783 Vib (Bot) 10 0.396479D+00 -0.401780 -0.925133 Vib (Bot) 11 0.375580D+00 -0.425298 -0.979285 Vib (Bot) 12 0.270959D+00 -0.567097 -1.305788 Vib (Bot) 13 0.239755D+00 -0.620233 -1.428139 Vib (V=0) 0.391811D+03 2.593077 5.970781 Vib (V=0) 1 0.795286D+01 0.900523 2.073531 Vib (V=0) 2 0.267005D+01 0.426520 0.982098 Vib (V=0) 3 0.202275D+01 0.305942 0.704457 Vib (V=0) 4 0.150799D+01 0.178398 0.410777 Vib (V=0) 5 0.141308D+01 0.150167 0.345772 Vib (V=0) 6 0.131849D+01 0.120078 0.276490 Vib (V=0) 7 0.124194D+01 0.094101 0.216676 Vib (V=0) 8 0.117659D+01 0.070625 0.162621 Vib (V=0) 9 0.116037D+01 0.064595 0.148735 Vib (V=0) 10 0.113812D+01 0.056187 0.129376 Vib (V=0) 11 0.112535D+01 0.051287 0.118092 Vib (V=0) 12 0.106870D+01 0.028855 0.066442 Vib (V=0) 13 0.105451D+01 0.023051 0.053077 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.879063D+06 5.944020 13.686612 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003937 0.000008031 -0.000001824 2 6 -0.000007316 0.000001271 0.000001266 3 6 0.000002567 -0.000004308 0.000000349 4 6 0.000006251 0.000003974 -0.000000680 5 6 -0.000007323 0.000000058 0.000000206 6 6 0.000001379 -0.000008451 0.000001338 7 1 0.000001312 -0.000000949 -0.000000438 8 1 -0.000000801 -0.000000596 0.000001002 9 1 0.000001546 -0.000000001 0.000000470 10 6 -0.000001396 0.000000402 0.000002233 11 6 0.000001241 -0.000002346 -0.000003140 12 1 0.000001179 -0.000000556 -0.000001136 13 1 -0.000000841 0.000000815 -0.000000859 14 1 -0.000000354 0.000001229 0.000000317 15 8 0.000000137 0.000004417 0.000004667 16 16 -0.000002450 -0.000005339 -0.000005252 17 8 0.000000055 0.000001449 -0.000000118 18 1 0.000000429 -0.000001664 -0.000000752 19 1 0.000000447 0.000002566 0.000002350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008451 RMS 0.000002988 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006655 RMS 0.000001491 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 --- 0.00032 0.00317 0.00779 0.01148 0.01231 Eigenvalues --- 0.01762 0.01806 0.02313 0.02665 0.02774 Eigenvalues --- 0.02983 0.03425 0.03738 0.04383 0.04579 Eigenvalues --- 0.05348 0.07472 0.08149 0.08910 0.09104 Eigenvalues --- 0.09384 0.10664 0.10921 0.11173 0.11241 Eigenvalues --- 0.14503 0.15119 0.15695 0.15869 0.16008 Eigenvalues --- 0.16695 0.19259 0.20707 0.24243 0.24998 Eigenvalues --- 0.25242 0.25460 0.26354 0.26495 0.27452 Eigenvalues --- 0.28064 0.28149 0.35815 0.37866 0.40882 Eigenvalues --- 0.48203 0.49709 0.52467 0.53123 0.53998 Eigenvalues --- 0.68855 Angle between quadratic step and forces= 71.70 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015391 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63287 0.00000 0.00000 0.00002 0.00002 2.63290 R2 2.64568 -0.00001 0.00000 -0.00003 -0.00003 2.64565 R3 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R4 2.66251 0.00000 0.00000 -0.00003 -0.00003 2.66248 R5 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R6 2.65456 0.00000 0.00000 0.00002 0.00002 2.65458 R7 2.81652 0.00000 0.00000 0.00000 0.00000 2.81652 R8 2.65771 0.00000 0.00000 -0.00003 -0.00003 2.65769 R9 2.84451 0.00000 0.00000 0.00000 0.00000 2.84451 R10 2.63330 0.00000 0.00000 0.00002 0.00002 2.63332 R11 2.05949 0.00000 0.00000 0.00000 0.00000 2.05949 R12 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R13 2.09680 0.00000 0.00000 -0.00001 -0.00001 2.09679 R14 3.44490 0.00000 0.00000 0.00000 0.00000 3.44490 R15 2.09409 0.00000 0.00000 0.00001 0.00001 2.09409 R16 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 R17 2.69690 0.00000 0.00000 0.00001 0.00001 2.69690 R18 2.09961 0.00000 0.00000 0.00002 0.00002 2.09963 R19 3.18843 0.00001 0.00000 0.00005 0.00005 3.18848 R20 2.76654 0.00000 0.00000 0.00000 0.00000 2.76654 A1 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A2 2.09571 0.00000 0.00000 -0.00002 -0.00002 2.09569 A3 2.09477 0.00000 0.00000 0.00002 0.00002 2.09479 A4 2.10868 0.00000 0.00000 0.00000 0.00000 2.10868 A5 2.08679 0.00000 0.00000 -0.00002 -0.00002 2.08676 A6 2.08772 0.00000 0.00000 0.00002 0.00002 2.08774 A7 2.08045 0.00000 0.00000 0.00000 0.00000 2.08045 A8 2.05707 0.00000 0.00000 0.00001 0.00001 2.05707 A9 2.14549 0.00000 0.00000 -0.00001 -0.00001 2.14548 A10 2.08626 0.00000 0.00000 0.00000 0.00000 2.08626 A11 2.16006 0.00000 0.00000 0.00000 0.00000 2.16006 A12 2.03650 0.00000 0.00000 0.00000 0.00000 2.03651 A13 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A14 2.08850 0.00000 0.00000 0.00002 0.00002 2.08852 A15 2.08586 0.00000 0.00000 -0.00002 -0.00002 2.08584 A16 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 A17 2.09640 0.00000 0.00000 0.00002 0.00002 2.09642 A18 2.09733 0.00000 0.00000 -0.00002 -0.00002 2.09731 A19 1.91347 0.00000 0.00000 0.00001 0.00001 1.91348 A20 1.98429 0.00000 0.00000 -0.00004 -0.00004 1.98425 A21 1.93645 0.00000 0.00000 0.00000 0.00000 1.93645 A22 1.87501 0.00000 0.00000 0.00002 0.00002 1.87503 A23 1.85352 0.00000 0.00000 0.00000 0.00000 1.85352 A24 1.89558 0.00000 0.00000 0.00001 0.00001 1.89559 A25 1.92872 0.00000 0.00000 0.00003 0.00003 1.92875 A26 2.00157 0.00000 0.00000 0.00001 0.00001 2.00157 A27 1.95185 0.00000 0.00000 -0.00002 -0.00002 1.95183 A28 1.88234 0.00000 0.00000 0.00000 0.00000 1.88234 A29 1.90898 0.00000 0.00000 -0.00001 -0.00001 1.90897 A30 1.78357 0.00000 0.00000 0.00000 0.00000 1.78357 A31 2.05606 0.00000 0.00000 -0.00004 -0.00004 2.05603 A32 1.69664 0.00000 0.00000 -0.00005 -0.00005 1.69659 A33 1.87764 0.00000 0.00000 0.00003 0.00003 1.87767 A34 1.91641 0.00000 0.00000 -0.00002 -0.00002 1.91639 D1 0.00025 0.00000 0.00000 -0.00002 -0.00002 0.00024 D2 3.13879 0.00000 0.00000 -0.00002 -0.00002 3.13877 D3 -3.13921 0.00000 0.00000 -0.00002 -0.00002 -3.13924 D4 -0.00067 0.00000 0.00000 -0.00002 -0.00002 -0.00070 D5 -0.00191 0.00000 0.00000 0.00006 0.00006 -0.00185 D6 -3.14085 0.00000 0.00000 0.00007 0.00007 -3.14078 D7 3.13755 0.00000 0.00000 0.00006 0.00006 3.13762 D8 -0.00138 0.00000 0.00000 0.00007 0.00007 -0.00131 D9 -0.00007 0.00000 0.00000 -0.00007 -0.00007 -0.00014 D10 -3.12184 0.00000 0.00000 -0.00011 -0.00011 -3.12195 D11 -3.13860 0.00000 0.00000 -0.00007 -0.00007 -3.13867 D12 0.02281 0.00000 0.00000 -0.00011 -0.00011 0.02270 D13 0.00152 0.00000 0.00000 0.00012 0.00012 0.00164 D14 3.11324 0.00000 0.00000 0.00017 0.00017 3.11340 D15 3.12224 0.00000 0.00000 0.00016 0.00016 3.12240 D16 -0.04923 0.00000 0.00000 0.00021 0.00021 -0.04902 D17 1.42675 0.00000 0.00000 0.00005 0.00005 1.42679 D18 -2.75760 0.00000 0.00000 0.00006 0.00006 -2.75754 D19 -0.61502 0.00000 0.00000 0.00005 0.00005 -0.61497 D20 -1.69424 0.00000 0.00000 0.00001 0.00001 -1.69423 D21 0.40460 0.00000 0.00000 0.00002 0.00002 0.40462 D22 2.54718 0.00000 0.00000 0.00001 0.00001 2.54719 D23 -0.00322 0.00000 0.00000 -0.00008 -0.00008 -0.00330 D24 3.13615 0.00000 0.00000 -0.00009 -0.00009 3.13606 D25 -3.11701 0.00000 0.00000 -0.00012 -0.00012 -3.11714 D26 0.02235 0.00000 0.00000 -0.00013 -0.00013 0.02222 D27 -1.89675 0.00000 0.00000 -0.00027 -0.00027 -1.89702 D28 0.23508 0.00000 0.00000 -0.00025 -0.00025 0.23484 D29 2.25533 0.00000 0.00000 -0.00026 -0.00026 2.25507 D30 1.21575 0.00000 0.00000 -0.00022 -0.00022 1.21553 D31 -2.93560 0.00000 0.00000 -0.00020 -0.00020 -2.93580 D32 -0.91535 0.00000 0.00000 -0.00021 -0.00021 -0.91557 D33 0.00341 0.00000 0.00000 -0.00001 -0.00001 0.00340 D34 -3.14084 0.00000 0.00000 -0.00002 -0.00002 -3.14086 D35 -3.13596 0.00000 0.00000 0.00000 0.00000 -3.13596 D36 0.00298 0.00000 0.00000 -0.00001 -0.00001 0.00297 D37 -0.79630 0.00000 0.00000 -0.00016 -0.00016 -0.79646 D38 1.18415 0.00000 0.00000 -0.00020 -0.00020 1.18395 D39 1.32410 0.00000 0.00000 -0.00015 -0.00015 1.32395 D40 -2.97864 0.00000 0.00000 -0.00019 -0.00019 -2.97882 D41 -2.96118 0.00000 0.00000 -0.00014 -0.00014 -2.96132 D42 -0.98073 0.00000 0.00000 -0.00018 -0.00018 -0.98091 D43 -0.84764 0.00000 0.00000 0.00007 0.00007 -0.84757 D44 1.30917 0.00000 0.00000 0.00011 0.00011 1.30928 D45 -2.96297 0.00000 0.00000 0.00009 0.00009 -2.96287 D46 1.06442 0.00000 0.00000 0.00012 0.00012 1.06454 D47 -0.88447 0.00000 0.00000 0.00011 0.00011 -0.88435 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000598 0.001800 YES RMS Displacement 0.000154 0.001200 YES Predicted change in Energy=-2.101038D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0888 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4089 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0888 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4047 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4904 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4064 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5052 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3935 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0898 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0883 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1096 -DE/DX = 0.0 ! ! R14 R(10,16) 1.823 -DE/DX = 0.0 ! ! R15 R(10,18) 1.1081 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1119 -DE/DX = 0.0 ! ! R17 R(11,15) 1.4271 -DE/DX = 0.0 ! ! R18 R(11,19) 1.1111 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6872 -DE/DX = 0.0 ! ! R20 R(16,17) 1.464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9032 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.0752 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.0214 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8182 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.564 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.6176 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.2009 -DE/DX = 0.0 ! ! A8 A(2,3,10) 117.8612 -DE/DX = 0.0 ! ! A9 A(4,3,10) 122.9275 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.5338 -DE/DX = 0.0 ! ! A11 A(3,4,11) 123.7625 -DE/DX = 0.0 ! ! A12 A(5,4,11) 116.683 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8268 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.6623 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.5108 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7167 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.1148 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.1683 -DE/DX = 0.0 ! ! A19 A(3,10,7) 109.6339 -DE/DX = 0.0 ! ! A20 A(3,10,16) 113.6913 -DE/DX = 0.0 ! ! A21 A(3,10,18) 110.9505 -DE/DX = 0.0 ! ! A22 A(7,10,16) 107.4301 -DE/DX = 0.0 ! ! A23 A(7,10,18) 106.1989 -DE/DX = 0.0 ! ! A24 A(16,10,18) 108.6085 -DE/DX = 0.0 ! ! A25 A(4,11,14) 110.5078 -DE/DX = 0.0 ! ! A26 A(4,11,15) 114.6813 -DE/DX = 0.0 ! ! A27 A(4,11,19) 111.8329 -DE/DX = 0.0 ! ! A28 A(14,11,15) 107.8502 -DE/DX = 0.0 ! ! A29 A(14,11,19) 109.3763 -DE/DX = 0.0 ! ! A30 A(15,11,19) 102.191 -DE/DX = 0.0 ! ! A31 A(11,15,16) 117.8038 -DE/DX = 0.0 ! ! A32 A(10,16,15) 97.2101 -DE/DX = 0.0 ! ! A33 A(10,16,17) 107.581 -DE/DX = 0.0 ! ! A34 A(15,16,17) 109.8022 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0146 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.8396 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.8636 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0386 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.1096 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.9574 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7686 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.0792 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0037 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -178.8684 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.8286 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 1.3067 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0871 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 178.3753 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 178.8913 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -2.8205 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 81.7466 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) -157.999 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) -35.2381 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -97.0727 -DE/DX = 0.0 ! ! D21 D(4,3,10,16) 23.1817 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) 145.9426 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.1845 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.6881 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -178.5918 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 1.2808 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -108.6758 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) 13.4693 -DE/DX = 0.0 ! ! D29 D(3,4,11,19) 129.2211 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 69.6573 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) -168.1976 -DE/DX = 0.0 ! ! D32 D(5,4,11,19) -52.4458 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.1956 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -179.9567 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.6772 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.1705 -DE/DX = 0.0 ! ! D37 D(3,10,16,15) -45.6248 -DE/DX = 0.0 ! ! D38 D(3,10,16,17) 67.8465 -DE/DX = 0.0 ! ! D39 D(7,10,16,15) 75.8654 -DE/DX = 0.0 ! ! D40 D(7,10,16,17) -170.6632 -DE/DX = 0.0 ! ! D41 D(18,10,16,15) -169.6632 -DE/DX = 0.0 ! ! D42 D(18,10,16,17) -56.1919 -DE/DX = 0.0 ! ! D43 D(4,11,15,16) -48.5662 -DE/DX = 0.0 ! ! D44 D(14,11,15,16) 75.0101 -DE/DX = 0.0 ! ! D45 D(19,11,15,16) -169.7656 -DE/DX = 0.0 ! ! D46 D(11,15,16,10) 60.9869 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 13:22:41 2017.