Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13132. 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 16-Dec-2017 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Xylylene + SO2\Inside diene\exo\product_exo_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=f ull gfprint ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.47914 -0.33952 1.71497 C -0.30421 0.86147 0.84424 C 1.1022 0.94291 0.3098 C 1.58971 -0.3578 -0.21623 C 0.4979 -1.42968 -0.19641 C -0.07251 -1.5101 1.19689 H 1.43387 3.01288 0.70437 H -0.94627 -0.21355 2.6848 H -0.65443 1.79788 1.31418 C 1.80579 2.07849 0.31113 C 2.82232 -0.60254 -0.66097 H 0.80165 -2.40162 -0.63334 H -0.14987 -2.4738 1.67814 H 3.1383 -1.56445 -1.04103 O -2.6845 0.24276 -0.24384 O -0.53347 -0.96664 -1.09904 S -1.31981 0.48178 -0.6926 H 3.60971 0.1388 -0.68038 H 2.81196 2.15624 -0.07567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4937 estimate D2E/DX2 ! ! R2 R(1,6) 1.3431 estimate D2E/DX2 ! ! R3 R(1,8) 1.0838 estimate D2E/DX2 ! ! R4 R(2,3) 1.5067 estimate D2E/DX2 ! ! R5 R(2,9) 1.1047 estimate D2E/DX2 ! ! R6 R(2,17) 1.8808 estimate D2E/DX2 ! ! R7 R(3,4) 1.4853 estimate D2E/DX2 ! ! R8 R(3,10) 1.3359 estimate D2E/DX2 ! ! R9 R(4,5) 1.5302 estimate D2E/DX2 ! ! R10 R(4,11) 1.333 estimate D2E/DX2 ! ! R11 R(5,6) 1.5077 estimate D2E/DX2 ! ! R12 R(5,12) 1.1081 estimate D2E/DX2 ! ! R13 R(5,16) 1.4467 estimate D2E/DX2 ! ! R14 R(6,13) 1.08 estimate D2E/DX2 ! ! R15 R(7,10) 1.0798 estimate D2E/DX2 ! ! R16 R(10,19) 1.0808 estimate D2E/DX2 ! ! R17 R(11,14) 1.0815 estimate D2E/DX2 ! ! R18 R(11,18) 1.0816 estimate D2E/DX2 ! ! R19 R(15,17) 1.4563 estimate D2E/DX2 ! ! R20 R(16,17) 1.6975 estimate D2E/DX2 ! ! A1 A(2,1,6) 116.1313 estimate D2E/DX2 ! ! A2 A(2,1,8) 118.5976 estimate D2E/DX2 ! ! A3 A(6,1,8) 125.2356 estimate D2E/DX2 ! ! A4 A(1,2,3) 111.0719 estimate D2E/DX2 ! ! A5 A(1,2,9) 113.3557 estimate D2E/DX2 ! ! A6 A(1,2,17) 104.5233 estimate D2E/DX2 ! ! A7 A(3,2,9) 113.6407 estimate D2E/DX2 ! ! A8 A(3,2,17) 103.009 estimate D2E/DX2 ! ! A9 A(9,2,17) 110.336 estimate D2E/DX2 ! ! A10 A(2,3,4) 112.622 estimate D2E/DX2 ! ! A11 A(2,3,10) 122.4933 estimate D2E/DX2 ! ! A12 A(4,3,10) 124.8822 estimate D2E/DX2 ! ! A13 A(3,4,5) 112.0028 estimate D2E/DX2 ! ! A14 A(3,4,11) 125.6203 estimate D2E/DX2 ! ! A15 A(5,4,11) 122.3769 estimate D2E/DX2 ! ! A16 A(4,5,6) 108.6196 estimate D2E/DX2 ! ! A17 A(4,5,12) 114.4393 estimate D2E/DX2 ! ! A18 A(4,5,16) 106.0455 estimate D2E/DX2 ! ! A19 A(6,5,12) 114.9183 estimate D2E/DX2 ! ! A20 A(6,5,16) 108.9021 estimate D2E/DX2 ! ! A21 A(12,5,16) 103.306 estimate D2E/DX2 ! ! A22 A(1,6,5) 115.1199 estimate D2E/DX2 ! ! A23 A(1,6,13) 125.7419 estimate D2E/DX2 ! ! A24 A(5,6,13) 119.1115 estimate D2E/DX2 ! ! A25 A(3,10,7) 123.6784 estimate D2E/DX2 ! ! A26 A(3,10,19) 123.4443 estimate D2E/DX2 ! ! A27 A(7,10,19) 112.8758 estimate D2E/DX2 ! ! A28 A(4,11,14) 123.4154 estimate D2E/DX2 ! ! A29 A(4,11,18) 123.5917 estimate D2E/DX2 ! ! A30 A(14,11,18) 112.9929 estimate D2E/DX2 ! ! A31 A(5,16,17) 116.9984 estimate D2E/DX2 ! ! A32 A(2,17,15) 106.699 estimate D2E/DX2 ! ! A33 A(2,17,16) 96.763 estimate D2E/DX2 ! ! A34 A(15,17,16) 111.5815 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -50.6968 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 179.9223 estimate D2E/DX2 ! ! D3 D(6,1,2,17) 59.7302 estimate D2E/DX2 ! ! D4 D(8,1,2,3) 131.356 estimate D2E/DX2 ! ! D5 D(8,1,2,9) 1.975 estimate D2E/DX2 ! ! D6 D(8,1,2,17) -118.2171 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -0.1921 estimate D2E/DX2 ! ! D8 D(2,1,6,13) -178.2831 estimate D2E/DX2 ! ! D9 D(8,1,6,5) 177.6012 estimate D2E/DX2 ! ! D10 D(8,1,6,13) -0.4898 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 46.0766 estimate D2E/DX2 ! ! D12 D(1,2,3,10) -134.4779 estimate D2E/DX2 ! ! D13 D(9,2,3,4) 175.3062 estimate D2E/DX2 ! ! D14 D(9,2,3,10) -5.2483 estimate D2E/DX2 ! ! D15 D(17,2,3,4) -65.3213 estimate D2E/DX2 ! ! D16 D(17,2,3,10) 114.1243 estimate D2E/DX2 ! ! D17 D(1,2,17,15) 57.8512 estimate D2E/DX2 ! ! D18 D(1,2,17,16) -57.1278 estimate D2E/DX2 ! ! D19 D(3,2,17,15) 174.0215 estimate D2E/DX2 ! ! D20 D(3,2,17,16) 59.0425 estimate D2E/DX2 ! ! D21 D(9,2,17,15) -64.3408 estimate D2E/DX2 ! ! D22 D(9,2,17,16) -179.3198 estimate D2E/DX2 ! ! D23 D(2,3,4,5) 4.9913 estimate D2E/DX2 ! ! D24 D(2,3,4,11) -174.9844 estimate D2E/DX2 ! ! D25 D(10,3,4,5) -174.4386 estimate D2E/DX2 ! ! D26 D(10,3,4,11) 5.5857 estimate D2E/DX2 ! ! D27 D(2,3,10,7) 1.0013 estimate D2E/DX2 ! ! D28 D(2,3,10,19) -179.4683 estimate D2E/DX2 ! ! D29 D(4,3,10,7) -179.6227 estimate D2E/DX2 ! ! D30 D(4,3,10,19) -0.0922 estimate D2E/DX2 ! ! D31 D(3,4,5,6) -53.3593 estimate D2E/DX2 ! ! D32 D(3,4,5,12) 176.7396 estimate D2E/DX2 ! ! D33 D(3,4,5,16) 63.5515 estimate D2E/DX2 ! ! D34 D(11,4,5,6) 126.6173 estimate D2E/DX2 ! ! D35 D(11,4,5,12) -3.2838 estimate D2E/DX2 ! ! D36 D(11,4,5,16) -116.472 estimate D2E/DX2 ! ! D37 D(3,4,11,14) -179.7337 estimate D2E/DX2 ! ! D38 D(3,4,11,18) 0.2122 estimate D2E/DX2 ! ! D39 D(5,4,11,14) 0.293 estimate D2E/DX2 ! ! D40 D(5,4,11,18) -179.7611 estimate D2E/DX2 ! ! D41 D(4,5,6,1) 52.2726 estimate D2E/DX2 ! ! D42 D(4,5,6,13) -129.5009 estimate D2E/DX2 ! ! D43 D(12,5,6,1) -178.0908 estimate D2E/DX2 ! ! D44 D(12,5,6,13) 0.1358 estimate D2E/DX2 ! ! D45 D(16,5,6,1) -62.7933 estimate D2E/DX2 ! ! D46 D(16,5,6,13) 115.4333 estimate D2E/DX2 ! ! D47 D(4,5,16,17) -62.9393 estimate D2E/DX2 ! ! D48 D(6,5,16,17) 53.7817 estimate D2E/DX2 ! ! D49 D(12,5,16,17) 176.3706 estimate D2E/DX2 ! ! D50 D(5,16,17,2) 2.9642 estimate D2E/DX2 ! ! D51 D(5,16,17,15) -108.0181 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.479136 -0.339517 1.714974 2 6 0 -0.304206 0.861470 0.844241 3 6 0 1.102204 0.942905 0.309799 4 6 0 1.589712 -0.357801 -0.216227 5 6 0 0.497895 -1.429681 -0.196407 6 6 0 -0.072508 -1.510097 1.196893 7 1 0 1.433874 3.012879 0.704368 8 1 0 -0.946272 -0.213549 2.684801 9 1 0 -0.654433 1.797880 1.314178 10 6 0 1.805787 2.078493 0.311128 11 6 0 2.822322 -0.602537 -0.660968 12 1 0 0.801653 -2.401619 -0.633338 13 1 0 -0.149874 -2.473796 1.678142 14 1 0 3.138300 -1.564450 -1.041029 15 8 0 -2.684500 0.242764 -0.243839 16 8 0 -0.533474 -0.966643 -1.099044 17 16 0 -1.319812 0.481784 -0.692601 18 1 0 3.609708 0.138796 -0.680383 19 1 0 2.811958 2.156238 -0.075667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493702 0.000000 3 C 2.473815 1.506735 0.000000 4 C 2.830195 2.489606 1.485329 0.000000 5 C 2.407576 2.641153 2.500120 1.530158 0.000000 6 C 1.343135 2.408812 2.860787 2.467320 1.507684 7 H 3.989924 2.769304 2.133186 3.497608 4.628584 8 H 1.083812 2.226112 3.342794 3.855903 3.444700 9 H 2.181704 1.104701 2.196710 3.467750 3.745247 10 C 3.610876 2.493476 1.335886 2.502063 3.778288 11 C 4.076016 3.766185 2.507905 1.333048 2.510567 12 H 3.377463 3.748855 3.487933 2.229845 1.108080 13 H 2.159842 3.441396 3.887661 3.330500 2.241364 14 H 4.709762 4.614128 3.501036 2.129419 2.775480 15 O 3.006598 2.689334 3.890481 4.316286 3.595408 16 O 2.883563 2.677857 2.882127 2.378649 1.446679 17 S 2.679121 1.880824 2.661503 3.065480 2.684020 18 H 4.762894 4.262096 2.813295 2.131298 3.518200 19 H 4.501832 3.497590 2.131671 2.798935 4.269459 6 7 8 9 10 6 C 0.000000 7 H 4.792607 0.000000 8 H 2.158326 4.471806 0.000000 9 H 3.360819 2.491810 2.451453 0.000000 10 C 4.146149 1.079831 4.296697 2.671617 0.000000 11 C 3.557436 4.106478 5.054481 4.663800 3.027579 12 H 2.215562 5.613016 4.341997 4.852710 4.687398 13 H 1.079955 5.793108 2.599294 4.316742 5.139715 14 H 3.914146 5.186851 5.691263 5.589015 4.107913 15 O 3.459875 5.053082 3.436072 2.994491 4.882680 16 O 2.403988 4.791591 3.880082 3.671629 4.090670 17 S 3.015550 3.992587 3.468409 2.490381 3.650523 18 H 4.449913 3.861624 5.674995 4.991366 2.828365 19 H 4.835449 1.800390 5.230714 3.751794 1.080757 11 12 13 14 15 11 C 0.000000 12 H 2.705654 0.000000 13 H 4.219834 2.500710 0.000000 14 H 1.081464 2.515349 4.362670 0.000000 15 O 5.586915 4.392919 4.183066 6.148702 0.000000 16 O 3.403799 2.014597 3.182989 3.720573 2.611696 17 S 4.281825 3.580243 3.965429 4.917646 1.456328 18 H 1.081632 3.786964 5.150023 1.803701 6.310185 19 H 2.820199 5.012622 5.769360 3.857712 5.822432 16 17 18 19 16 O 0.000000 17 S 1.697488 0.000000 18 H 4.308507 4.941453 0.000000 19 H 4.689520 4.500659 2.252145 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.543947 -0.103566 1.721308 2 6 0 -0.335000 0.968475 0.702379 3 6 0 1.072805 0.939281 0.166205 4 6 0 1.522171 -0.432248 -0.184770 5 6 0 0.399859 -1.460633 -0.029127 6 6 0 -0.171663 -1.342771 1.361046 7 1 0 1.464407 3.032595 0.289351 8 1 0 -1.006577 0.160810 2.665091 9 1 0 -0.657704 1.967715 1.045520 10 6 0 1.808900 2.044711 0.022059 11 6 0 2.746888 -0.768051 -0.590136 12 1 0 0.675111 -2.489458 -0.335067 13 1 0 -0.276502 -2.233086 1.963250 14 1 0 3.034683 -1.779895 -0.840954 15 8 0 -2.732927 0.282186 -0.303339 16 8 0 -0.618329 -1.089457 -0.987460 17 16 0 -1.362215 0.421513 -0.775174 18 1 0 3.555347 -0.058469 -0.703341 19 1 0 2.816629 2.042558 -0.368470 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6586488 0.9800120 0.8654171 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.027910428552 -0.195711411357 3.252799992238 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -0.633057338342 1.830152570646 1.327304191216 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 2.027308180278 1.774982909446 0.314082580519 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 2.876485854718 -0.816830607478 -0.349163800433 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 0.755624497654 -2.760197211305 -0.055042718173 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 -0.324396018376 -2.537468787023 2.572004155518 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 2.767328215794 5.730773896194 0.546793843947 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 -1.902154214354 0.303887778410 5.036292082444 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 -1.242880165304 3.718441545172 1.975746789724 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 3.418325466745 3.863944532182 0.041685571693 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 5.190865972187 -1.451405841782 -1.115195345298 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 1.275774068243 -4.704392905634 -0.633184326113 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 -0.522513428348 -4.219920462801 3.710004787236 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 5.734720095850 -3.363514903687 -1.589172541245 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 -5.164482868395 0.533254867206 -0.573226835874 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 O16 Shell 16 SP 6 bf 43 - 46 -1.168471558533 -2.058775975417 -1.866029181001 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 S17 Shell 17 SPD 6 bf 47 - 55 -2.574212830358 0.796544437102 -1.464865704167 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 H18 Shell 18 S 6 bf 56 - 56 6.718632364205 -0.110490013441 -1.329121339115 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 5.322656647196 3.859876017873 -0.696307658887 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 351.1736783212 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340756630311E-01 A.U. after 20 cycles NFock= 19 Conv=0.51D-08 -V/T= 0.9990 ********************************************************************** 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 -- -1.17453 -1.11417 -1.04111 -1.01075 -0.99246 Alpha occ. eigenvalues -- -0.90443 -0.86747 -0.80189 -0.78410 -0.71294 Alpha occ. eigenvalues -- -0.64623 -0.64034 -0.61317 -0.60092 -0.56076 Alpha occ. eigenvalues -- -0.54954 -0.53107 -0.52515 -0.50995 -0.48444 Alpha occ. eigenvalues -- -0.47805 -0.47419 -0.45594 -0.43666 -0.41088 Alpha occ. eigenvalues -- -0.40034 -0.38620 -0.36642 -0.32418 Alpha virt. eigenvalues -- -0.01185 -0.00302 0.01391 0.03077 0.04609 Alpha virt. eigenvalues -- 0.05548 0.11175 0.11467 0.12639 0.13104 Alpha virt. eigenvalues -- 0.13531 0.14637 0.18443 0.18830 0.19450 Alpha virt. eigenvalues -- 0.19803 0.20258 0.20493 0.20565 0.20891 Alpha virt. eigenvalues -- 0.21121 0.21373 0.21573 0.21763 0.22618 Alpha virt. eigenvalues -- 0.22677 0.23120 0.26578 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17453 -1.11417 -1.04111 -1.01075 -0.99246 1 1 C 1S 0.21951 -0.17934 -0.07509 0.44034 -0.10299 2 1PX 0.02143 -0.05272 -0.02062 0.02707 -0.01954 3 1PY -0.00608 0.03978 -0.05353 -0.04937 0.12517 4 1PZ -0.09982 0.05846 0.01509 -0.05464 -0.00961 5 2 C 1S 0.28254 -0.14370 -0.20911 0.25280 0.20332 6 1PX -0.01866 -0.09708 -0.08638 -0.03569 0.06491 7 1PY -0.08848 0.05446 -0.02952 -0.08263 0.06794 8 1PZ -0.04777 -0.01793 0.00581 0.09692 -0.06344 9 3 C 1S 0.18088 -0.25032 -0.39907 -0.10796 0.27551 10 1PX -0.06404 0.00924 -0.05190 -0.14833 -0.02723 11 1PY -0.04654 0.06046 -0.05860 0.01469 0.18062 12 1PZ 0.00804 0.00034 0.00250 0.08048 0.01066 13 4 C 1S 0.15978 -0.29602 -0.21230 -0.32788 -0.26726 14 1PX -0.07394 0.06111 -0.08492 -0.13124 -0.07524 15 1PY 0.00953 0.00177 -0.11559 0.01489 0.17244 16 1PZ 0.01981 -0.01756 -0.01637 0.07225 0.01985 17 5 C 1S 0.22293 -0.32550 0.17721 -0.07366 -0.27300 18 1PX -0.05900 0.01535 -0.15950 -0.05567 -0.11696 19 1PY 0.08898 -0.07974 -0.00086 -0.02023 0.02430 20 1PZ 0.00224 0.00286 -0.10442 0.16072 -0.10324 21 6 C 1S 0.19162 -0.22655 0.03594 0.32416 -0.27284 22 1PX -0.00324 -0.02584 -0.00741 -0.05073 -0.03430 23 1PY 0.08035 -0.06056 -0.03610 0.13636 -0.00585 24 1PZ -0.06054 0.06893 -0.05414 0.05778 0.03310 25 7 H 1S 0.01862 -0.03351 -0.11870 -0.04003 0.13767 26 8 H 1S 0.05914 -0.04582 -0.03111 0.16723 -0.03249 27 9 H 1S 0.08841 -0.03339 -0.09819 0.09627 0.10330 28 10 C 1S 0.05302 -0.11003 -0.32746 -0.14894 0.31576 29 1PX -0.02904 0.03232 0.06588 -0.01095 -0.08161 30 1PY -0.03302 0.05957 0.10808 0.05634 -0.05359 31 1PZ 0.00513 -0.00531 -0.01398 0.01629 0.01851 32 11 C 1S 0.04126 -0.13457 -0.18071 -0.36239 -0.29976 33 1PX -0.03466 0.07523 0.04942 0.09950 0.09005 34 1PY 0.00759 -0.01712 -0.05174 -0.03613 0.02254 35 1PZ 0.01044 -0.02418 -0.02794 -0.02631 -0.02988 36 12 H 1S 0.05735 -0.10944 0.07013 -0.05403 -0.13484 37 13 H 1S 0.04642 -0.06480 0.01656 0.11269 -0.11269 38 14 H 1S 0.01312 -0.04644 -0.05148 -0.13628 -0.13458 39 15 O 1S 0.39393 0.49924 -0.10658 -0.10982 -0.21203 40 1PX 0.22908 0.20617 -0.02698 -0.02836 -0.02804 41 1PY 0.00815 0.02396 -0.02746 0.00739 -0.01475 42 1PZ -0.05212 -0.07472 0.00417 0.02892 0.01700 43 16 O 1S 0.30187 -0.20421 0.59745 -0.29143 0.33789 44 1PX 0.00531 -0.12789 0.06177 -0.04109 -0.06259 45 1PY 0.10312 0.02654 0.02429 -0.01403 0.10104 46 1PZ 0.11441 -0.09103 0.11139 -0.01316 -0.01643 47 17 S 1S 0.52271 0.27373 0.01970 -0.04630 0.11125 48 1PX -0.08548 -0.28454 0.07521 0.04459 0.16270 49 1PY -0.10368 -0.00015 -0.14313 0.07029 -0.05983 50 1PZ 0.16761 0.05539 -0.05256 0.05976 -0.00709 51 1D 0 -0.02359 -0.02221 -0.00832 0.01760 -0.00130 52 1D+1 -0.01688 -0.03839 -0.00011 0.01602 0.01562 53 1D-1 0.00404 0.00101 -0.00156 0.00089 0.01183 54 1D+2 0.03965 0.04601 -0.02115 -0.00605 -0.02578 55 1D-2 -0.00433 0.01068 -0.02131 0.00779 -0.01261 56 18 H 1S 0.01174 -0.04415 -0.08533 -0.14478 -0.09334 57 19 H 1S 0.01411 -0.03953 -0.12413 -0.08160 0.10205 6 7 8 9 10 O O O O O Eigenvalues -- -0.90443 -0.86747 -0.80189 -0.78410 -0.71294 1 1 C 1S -0.10846 0.32095 -0.17593 0.16474 -0.22823 2 1PX 0.03163 -0.02437 0.05210 0.03054 0.09256 3 1PY -0.16084 -0.17195 -0.23569 -0.00101 -0.12161 4 1PZ 0.03266 0.10170 -0.02541 0.06500 -0.08548 5 2 C 1S -0.27786 -0.22136 -0.27670 -0.11051 0.12860 6 1PX 0.08635 -0.05785 0.04320 0.16656 0.20559 7 1PY 0.04242 -0.05713 -0.09972 -0.10229 0.13841 8 1PZ -0.00638 0.11466 -0.21208 0.11041 -0.12439 9 3 C 1S 0.11716 -0.10238 0.10609 0.23385 0.22382 10 1PX 0.14930 0.18709 0.07977 0.05420 -0.16056 11 1PY 0.16491 0.12521 -0.14810 -0.24075 0.06199 12 1PZ -0.02456 -0.02617 -0.08981 -0.00807 0.06816 13 4 C 1S -0.12494 -0.10424 0.14074 0.22494 -0.20156 14 1PX -0.15436 0.24781 -0.07961 -0.08616 0.09536 15 1PY 0.01096 0.03765 0.13279 0.22526 0.14056 16 1PZ 0.05702 -0.05542 0.06823 0.05574 0.02507 17 5 C 1S 0.29184 -0.28969 -0.08487 -0.18813 -0.09930 18 1PX -0.07920 -0.10294 0.06633 0.00883 -0.18886 19 1PY -0.08096 -0.01529 0.10632 0.16615 -0.10777 20 1PZ 0.05524 0.04110 0.21710 -0.09367 0.13594 21 6 C 1S 0.24803 0.24490 0.21664 -0.10296 0.25125 22 1PX 0.04001 -0.11842 0.02822 -0.04040 0.01314 23 1PY -0.09128 0.10391 -0.04533 0.15794 -0.19300 24 1PZ -0.07244 0.19133 0.01545 0.10689 0.01088 25 7 H 1S 0.16889 0.10719 -0.07690 -0.18139 -0.15681 26 8 H 1S -0.06109 0.17733 -0.14115 0.09960 -0.19488 27 9 H 1S -0.11403 -0.09549 -0.22366 -0.11315 0.07168 28 10 C 1S 0.38116 0.24155 -0.05679 -0.21292 -0.22191 29 1PX -0.01228 0.06675 0.01688 -0.02969 -0.19254 30 1PY -0.01924 0.01886 -0.07954 -0.16617 -0.16778 31 1PZ 0.00508 -0.01461 -0.02971 0.00472 0.05321 32 11 C 1S -0.31140 0.27999 -0.15348 -0.17890 0.19394 33 1PX 0.02461 0.06901 -0.06537 -0.11077 0.22049 34 1PY -0.00452 0.03297 0.06529 0.10577 -0.00354 35 1PZ -0.00521 -0.01197 0.03779 0.04716 -0.05148 36 12 H 1S 0.14673 -0.13529 -0.11756 -0.16164 -0.03249 37 13 H 1S 0.12995 0.13043 0.12260 -0.08681 0.21806 38 14 H 1S -0.13569 0.12306 -0.12210 -0.16440 0.14046 39 15 O 1S 0.27988 0.00289 -0.27863 0.32379 0.14260 40 1PX -0.01272 -0.00890 0.08904 -0.11532 -0.08351 41 1PY 0.00491 -0.03309 -0.03329 -0.02637 -0.00356 42 1PZ -0.02166 -0.01507 -0.04762 0.00220 0.01412 43 16 O 1S -0.01907 0.25618 -0.15526 0.18160 0.10794 44 1PX 0.11372 -0.15403 -0.20986 0.02847 -0.07192 45 1PY -0.16432 0.06407 0.29280 -0.04509 -0.08717 46 1PZ 0.08133 -0.06981 -0.04285 -0.06748 -0.00155 47 17 S 1S -0.20619 -0.03208 0.33605 -0.32244 -0.12939 48 1PX -0.16858 -0.03546 0.10738 -0.10157 -0.00091 49 1PY 0.01830 -0.13370 -0.11965 -0.06575 0.01583 50 1PZ -0.04123 -0.07916 -0.07498 -0.07505 -0.00420 51 1D 0 -0.01030 -0.01021 -0.01493 -0.01354 -0.00674 52 1D+1 -0.02131 -0.01444 0.00243 -0.01785 0.00644 53 1D-1 -0.01588 -0.00025 0.00449 -0.00826 0.00345 54 1D+2 0.02618 -0.01917 -0.02394 0.01467 0.00068 55 1D-2 0.00966 -0.01598 -0.02020 -0.00435 0.00978 56 18 H 1S -0.12873 0.17405 -0.07911 -0.10076 0.18507 57 19 H 1S 0.16385 0.15365 -0.01660 -0.12190 -0.21775 11 12 13 14 15 O O O O O Eigenvalues -- -0.64623 -0.64034 -0.61317 -0.60092 -0.56076 1 1 C 1S -0.01007 -0.06689 -0.14953 -0.06254 -0.01123 2 1PX 0.06776 0.16309 -0.00726 0.01637 -0.09720 3 1PY -0.02703 0.03020 0.05773 -0.32795 0.13631 4 1PZ -0.28445 -0.15454 -0.17361 0.02806 0.26965 5 2 C 1S -0.04724 0.08012 0.19701 -0.00160 0.02573 6 1PX -0.01372 0.17817 -0.24310 0.02538 0.00693 7 1PY -0.29316 -0.01638 0.11531 0.08682 0.05117 8 1PZ -0.04294 0.10261 0.05708 -0.31830 -0.06020 9 3 C 1S -0.03633 -0.10329 -0.17992 -0.05334 0.01231 10 1PX 0.01649 -0.18619 0.06558 -0.20770 -0.08134 11 1PY -0.11752 0.02599 -0.18730 0.01899 -0.23686 12 1PZ -0.02517 0.15308 -0.04297 -0.07818 -0.08044 13 4 C 1S -0.14455 0.03847 0.15614 0.07247 -0.02417 14 1PX -0.08716 -0.07220 0.19028 -0.07092 -0.32628 15 1PY 0.15181 -0.24179 0.12800 -0.10721 0.12431 16 1PZ 0.03866 0.07900 -0.00717 -0.14029 0.05213 17 5 C 1S 0.00121 -0.01458 -0.11652 -0.14776 0.06288 18 1PX -0.24596 0.20074 -0.13360 0.00126 0.13953 19 1PY 0.17967 0.15783 0.03243 0.26874 0.03131 20 1PZ 0.04039 0.21670 0.12642 -0.24840 -0.03861 21 6 C 1S -0.08102 0.02299 0.14490 0.08115 -0.01923 22 1PX -0.01579 0.14151 0.00222 -0.15283 0.05493 23 1PY 0.25271 0.07592 -0.20193 0.10404 -0.26528 24 1PZ -0.25048 -0.09409 -0.03631 0.27463 0.14066 25 7 H 1S 0.00129 0.21348 0.03871 0.16953 -0.02912 26 8 H 1S -0.18738 -0.15978 -0.16311 -0.07776 0.21296 27 9 H 1S -0.19784 0.01933 0.22350 -0.01195 0.03186 28 10 C 1S 0.04699 0.08253 0.02609 0.03017 0.00246 29 1PX 0.16366 -0.00832 0.26601 -0.08247 0.26467 30 1PY 0.03907 0.27438 0.14166 0.23158 0.07270 31 1PZ -0.05936 0.07287 -0.08127 -0.01713 -0.13665 32 11 C 1S 0.10016 0.01935 -0.06199 0.01612 -0.00075 33 1PX 0.29856 -0.03762 -0.20733 -0.11207 0.35827 34 1PY 0.06034 -0.18362 0.28704 -0.10914 0.01782 35 1PZ -0.08133 0.02464 0.11836 -0.05629 -0.13197 36 12 H 1S -0.15761 -0.10548 -0.13059 -0.19590 0.04838 37 13 H 1S -0.25954 -0.06974 0.17034 0.09268 0.19111 38 14 H 1S 0.07630 0.10418 -0.26474 0.05857 0.08183 39 15 O 1S 0.04284 0.22752 0.09116 0.08788 0.15051 40 1PX -0.02183 -0.20688 -0.09003 -0.06617 -0.18625 41 1PY -0.00603 -0.13405 0.02857 0.13460 -0.02113 42 1PZ 0.07666 0.00560 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0.00000 41 42 43 44 45 41 1PY 1.68038 42 1PZ 0.00000 1.74873 43 16 O 1S 0.00000 0.00000 1.87986 44 1PX 0.00000 0.00000 0.00000 1.57593 45 1PY 0.00000 0.00000 0.00000 0.00000 1.54742 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 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 1.56970 47 17 S 1S 0.00000 1.85332 48 1PX 0.00000 0.00000 0.74006 49 1PY 0.00000 0.00000 0.00000 0.81343 50 1PZ 0.00000 0.00000 0.00000 0.00000 1.04203 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 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 0 0.04943 52 1D+1 0.00000 0.09374 53 1D-1 0.00000 0.00000 0.02413 54 1D+2 0.00000 0.00000 0.00000 0.08250 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.11417 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 0.84069 57 19 H 1S 0.00000 0.83498 Gross orbital populations: 1 1 1 C 1S 1.11020 2 1PX 0.97543 3 1PY 0.95555 4 1PZ 1.02086 5 2 C 1S 1.13462 6 1PX 1.06509 7 1PY 1.11799 8 1PZ 1.10516 9 3 C 1S 1.08865 10 1PX 0.92476 11 1PY 0.94847 12 1PZ 0.94807 13 4 C 1S 1.11204 14 1PX 0.97907 15 1PY 0.97447 16 1PZ 0.98293 17 5 C 1S 1.09976 18 1PX 0.84700 19 1PY 1.02017 20 1PZ 0.87115 21 6 C 1S 1.12563 22 1PX 1.05471 23 1PY 1.05586 24 1PZ 1.03296 25 7 H 1S 0.83813 26 8 H 1S 0.84567 27 9 H 1S 0.81845 28 10 C 1S 1.12113 29 1PX 1.11269 30 1PY 1.07475 31 1PZ 1.07556 32 11 C 1S 1.12109 33 1PX 1.04333 34 1PY 1.14201 35 1PZ 1.01356 36 12 H 1S 0.85079 37 13 H 1S 0.83076 38 14 H 1S 0.84098 39 15 O 1S 1.88294 40 1PX 1.34707 41 1PY 1.68038 42 1PZ 1.74873 43 16 O 1S 1.87986 44 1PX 1.57593 45 1PY 1.54742 46 1PZ 1.56970 47 17 S 1S 1.85332 48 1PX 0.74006 49 1PY 0.81343 50 1PZ 1.04203 51 1D 0 0.04943 52 1D+1 0.09374 53 1D-1 0.02413 54 1D+2 0.08250 55 1D-2 0.11417 56 18 H 1S 0.84069 57 19 H 1S 0.83498 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.062045 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.422856 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.909951 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.048508 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.838076 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.269170 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 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 0.838126 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.845670 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.818447 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.384127 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.319985 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850792 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 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 0.830761 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.840984 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.659114 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.572908 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.812810 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840688 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 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.834982 Mulliken charges: 1 1 C -0.062045 2 C -0.422856 3 C 0.090049 4 C -0.048508 5 C 0.161924 6 C -0.269170 7 H 0.161874 8 H 0.154330 9 H 0.181553 10 C -0.384127 11 C -0.319985 12 H 0.149208 13 H 0.169239 14 H 0.159016 15 O -0.659114 16 O -0.572908 17 S 1.187190 18 H 0.159312 19 H 0.165018 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.092286 2 C -0.241303 3 C 0.090049 4 C -0.048508 5 C 0.311132 6 C -0.099931 10 C -0.057234 11 C -0.001657 15 O -0.659114 16 O -0.572908 17 S 1.187190 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6798 Y= 1.0857 Z= 0.5268 Tot= 3.8727 N-N= 3.511736783212D+02 E-N=-6.303176228255D+02 KE=-3.450137147165D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.174527 -0.998869 2 O -1.114167 -0.984179 3 O -1.041109 -0.954155 4 O -1.010752 -0.992524 5 O -0.992461 -0.951951 6 O -0.904433 -0.877251 7 O -0.867467 -0.847380 8 O -0.801890 -0.734897 9 O -0.784104 -0.743130 10 O -0.712937 -0.711400 11 O -0.646226 -0.616851 12 O -0.640343 -0.558883 13 O -0.613168 -0.600641 14 O -0.600919 -0.537825 15 O -0.560756 -0.515342 16 O -0.549541 -0.450930 17 O -0.531068 -0.498979 18 O -0.525146 -0.499892 19 O -0.509946 -0.482194 20 O -0.484439 -0.402330 21 O -0.478046 -0.417309 22 O -0.474190 -0.393827 23 O -0.455945 -0.424798 24 O -0.436662 -0.417009 25 O -0.410876 -0.335308 26 O -0.400345 -0.293957 27 O -0.386195 -0.371323 28 O -0.366421 -0.359737 29 O -0.324179 -0.277816 30 V -0.011854 -0.278361 31 V -0.003016 -0.160077 32 V 0.013912 -0.209969 33 V 0.030766 -0.193801 34 V 0.046092 -0.141018 35 V 0.055480 -0.241738 36 V 0.111753 -0.212606 37 V 0.114670 -0.157884 38 V 0.126394 -0.216736 39 V 0.131042 -0.219389 40 V 0.135314 -0.214505 41 V 0.146369 -0.230086 42 V 0.184427 -0.243679 43 V 0.188305 -0.242815 44 V 0.194498 -0.178808 45 V 0.198028 -0.201189 46 V 0.202576 -0.146664 47 V 0.204927 -0.167538 48 V 0.205648 -0.227102 49 V 0.208905 -0.166617 50 V 0.211214 -0.218881 51 V 0.213726 -0.220989 52 V 0.215730 -0.260661 53 V 0.217627 -0.247156 54 V 0.226178 -0.246897 55 V 0.226773 -0.129019 56 V 0.231196 -0.117465 57 V 0.265776 -0.035470 Total kinetic energy from orbitals=-3.450137147165D+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 0.000004031 0.000004126 -0.000027949 2 6 -0.000000408 0.000017736 -0.000030791 3 6 0.000028325 0.000006175 -0.000028749 4 6 0.000119652 -0.000035765 -0.000029453 5 6 -0.000001133 0.000035334 -0.000050735 6 6 -0.000026856 0.000023557 -0.000040926 7 1 0.000003485 -0.000001510 -0.000006417 8 1 0.000000738 0.000000567 -0.000002870 9 1 0.000002541 0.000000012 -0.000003495 10 6 0.000016505 -0.000009430 -0.000040927 11 6 -0.000064718 -0.000020262 0.000143985 12 1 -0.000003334 0.000006148 -0.000004488 13 1 -0.000003994 0.000005246 -0.000006567 14 1 -0.000007408 0.000004464 0.000017438 15 8 0.000184195 -0.000085355 0.000051988 16 8 0.000015716 0.000100120 -0.000047425 17 16 -0.000238485 -0.000029414 0.000089429 18 1 -0.000021782 -0.000018398 0.000017766 19 1 -0.000007070 -0.000003351 0.000000186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000238485 RMS 0.000055934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000149559 RMS 0.000049772 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00847 0.01180 0.01266 0.01321 0.01773 Eigenvalues --- 0.01958 0.02039 0.02937 0.02937 0.02974 Eigenvalues --- 0.02974 0.04922 0.05117 0.05405 0.06956 Eigenvalues --- 0.08065 0.08120 0.10602 0.11759 0.12436 Eigenvalues --- 0.14138 0.15975 0.15992 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18162 0.20701 0.21571 Eigenvalues --- 0.24998 0.25000 0.28036 0.28971 0.29901 Eigenvalues --- 0.31070 0.32000 0.32804 0.33168 0.34151 Eigenvalues --- 0.35538 0.35798 0.35818 0.35903 0.36000 Eigenvalues --- 0.36015 0.37163 0.51708 0.58137 0.58791 Eigenvalues --- 0.93168 RFO step: Lambda=-1.07253071D-05 EMin= 8.47245126D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00591890 RMS(Int)= 0.00001363 Iteration 2 RMS(Cart)= 0.00001993 RMS(Int)= 0.00000273 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82269 -0.00005 0.00000 -0.00004 -0.00004 2.82265 R2 2.53816 -0.00005 0.00000 0.00007 0.00007 2.53823 R3 2.04811 0.00000 0.00000 -0.00001 -0.00001 2.04810 R4 2.84732 0.00006 0.00000 0.00035 0.00035 2.84767 R5 2.08758 0.00000 0.00000 -0.00001 -0.00001 2.08757 R6 3.55424 -0.00006 0.00000 -0.00045 -0.00045 3.55379 R7 2.80687 0.00000 0.00000 -0.00020 -0.00020 2.80666 R8 2.52446 -0.00001 0.00000 -0.00001 -0.00001 2.52445 R9 2.89158 -0.00003 0.00000 -0.00045 -0.00045 2.89113 R10 2.51910 -0.00014 0.00000 -0.00024 -0.00024 2.51886 R11 2.84911 -0.00005 0.00000 -0.00003 -0.00003 2.84908 R12 2.09397 0.00000 0.00000 -0.00001 -0.00001 2.09395 R13 2.73383 0.00002 0.00000 0.00013 0.00013 2.73395 R14 2.04082 -0.00001 0.00000 -0.00002 -0.00002 2.04080 R15 2.04058 0.00000 0.00000 -0.00001 -0.00001 2.04057 R16 2.04233 -0.00001 0.00000 -0.00002 -0.00002 2.04231 R17 2.04367 -0.00001 0.00000 -0.00003 -0.00003 2.04364 R18 2.04399 -0.00003 0.00000 -0.00008 -0.00008 2.04391 R19 2.75206 -0.00014 0.00000 -0.00015 -0.00015 2.75191 R20 3.20779 -0.00004 0.00000 -0.00014 -0.00014 3.20765 A1 2.02687 0.00001 0.00000 -0.00010 -0.00010 2.02677 A2 2.06992 -0.00001 0.00000 0.00000 0.00000 2.06992 A3 2.18577 0.00000 0.00000 0.00002 0.00002 2.18579 A4 1.93857 -0.00002 0.00000 0.00029 0.00029 1.93886 A5 1.97843 0.00000 0.00000 0.00013 0.00013 1.97856 A6 1.82428 -0.00010 0.00000 -0.00164 -0.00164 1.82263 A7 1.98340 0.00001 0.00000 0.00005 0.00005 1.98346 A8 1.79785 0.00010 0.00000 0.00122 0.00122 1.79907 A9 1.92573 0.00000 0.00000 -0.00011 -0.00011 1.92561 A10 1.96562 -0.00003 0.00000 0.00001 -0.00001 1.96562 A11 2.13791 0.00007 0.00000 0.00022 0.00023 2.13814 A12 2.17961 -0.00004 0.00000 -0.00021 -0.00020 2.17940 A13 1.95482 0.00002 0.00000 -0.00035 -0.00036 1.95446 A14 2.19249 0.00002 0.00000 0.00028 0.00029 2.19277 A15 2.13588 -0.00004 0.00000 0.00007 0.00007 2.13595 A16 1.89577 -0.00005 0.00000 -0.00107 -0.00107 1.89470 A17 1.99734 -0.00001 0.00000 -0.00011 -0.00011 1.99724 A18 1.85084 0.00012 0.00000 0.00086 0.00086 1.85171 A19 2.00570 0.00001 0.00000 0.00018 0.00018 2.00589 A20 1.90070 -0.00007 0.00000 0.00016 0.00016 1.90086 A21 1.80303 0.00000 0.00000 0.00015 0.00015 1.80318 A22 2.00922 0.00002 0.00000 0.00001 0.00000 2.00922 A23 2.19461 -0.00001 0.00000 0.00004 0.00004 2.19465 A24 2.07889 -0.00001 0.00000 0.00002 0.00003 2.07891 A25 2.15860 0.00001 0.00000 0.00005 0.00005 2.15864 A26 2.15451 -0.00001 0.00000 -0.00004 -0.00004 2.15446 A27 1.97006 0.00000 0.00000 0.00000 0.00000 1.97005 A28 2.15401 -0.00001 0.00000 -0.00003 -0.00003 2.15397 A29 2.15708 -0.00001 0.00000 -0.00003 -0.00003 2.15705 A30 1.97210 0.00001 0.00000 0.00007 0.00007 1.97217 A31 2.04201 -0.00004 0.00000 0.00016 0.00015 2.04215 A32 1.86225 -0.00009 0.00000 -0.00074 -0.00074 1.86151 A33 1.68883 0.00004 0.00000 -0.00031 -0.00032 1.68851 A34 1.94747 -0.00002 0.00000 -0.00111 -0.00111 1.94636 D1 -0.88483 -0.00003 0.00000 -0.00164 -0.00164 -0.88646 D2 3.14024 -0.00003 0.00000 -0.00208 -0.00208 3.13816 D3 1.04249 0.00003 0.00000 -0.00094 -0.00095 1.04154 D4 2.29259 -0.00002 0.00000 0.00073 0.00073 2.29333 D5 0.03447 -0.00002 0.00000 0.00029 0.00029 0.03476 D6 -2.06328 0.00004 0.00000 0.00143 0.00142 -2.06185 D7 -0.00335 0.00002 0.00000 0.00411 0.00411 0.00076 D8 -3.11163 0.00000 0.00000 0.00164 0.00164 -3.10999 D9 3.09972 0.00001 0.00000 0.00156 0.00156 3.10129 D10 -0.00855 -0.00001 0.00000 -0.00091 -0.00091 -0.00946 D11 0.80419 -0.00003 0.00000 -0.00501 -0.00501 0.79918 D12 -2.34708 -0.00002 0.00000 -0.00258 -0.00258 -2.34967 D13 3.05967 -0.00004 0.00000 -0.00453 -0.00453 3.05515 D14 -0.09160 -0.00002 0.00000 -0.00210 -0.00210 -0.09370 D15 -1.14007 0.00003 0.00000 -0.00386 -0.00386 -1.14393 D16 1.99184 0.00005 0.00000 -0.00144 -0.00144 1.99041 D17 1.00969 -0.00010 0.00000 -0.00671 -0.00671 1.00299 D18 -0.99707 -0.00007 0.00000 -0.00519 -0.00519 -1.00226 D19 3.03725 -0.00012 0.00000 -0.00653 -0.00653 3.03071 D20 1.03049 -0.00009 0.00000 -0.00501 -0.00501 1.02547 D21 -1.12296 -0.00005 0.00000 -0.00582 -0.00582 -1.12878 D22 -3.12972 -0.00002 0.00000 -0.00430 -0.00430 -3.13402 D23 0.08711 0.00007 0.00000 0.00785 0.00785 0.09496 D24 -3.05405 0.00008 0.00000 0.01010 0.01010 -3.04395 D25 -3.04453 0.00005 0.00000 0.00536 0.00536 -3.03917 D26 0.09749 0.00006 0.00000 0.00761 0.00761 0.10510 D27 0.01748 -0.00001 0.00000 -0.00148 -0.00148 0.01599 D28 -3.13231 -0.00001 0.00000 -0.00132 -0.00131 -3.13363 D29 -3.13501 0.00001 0.00000 0.00124 0.00124 -3.13376 D30 -0.00161 0.00001 0.00000 0.00141 0.00141 -0.00020 D31 -0.93130 -0.00006 0.00000 -0.00549 -0.00549 -0.93678 D32 3.08469 -0.00002 0.00000 -0.00472 -0.00472 3.07997 D33 1.10918 -0.00010 0.00000 -0.00538 -0.00538 1.10380 D34 2.20989 -0.00007 0.00000 -0.00766 -0.00765 2.20223 D35 -0.05731 -0.00003 0.00000 -0.00688 -0.00688 -0.06420 D36 -2.03282 -0.00010 0.00000 -0.00754 -0.00755 -2.04037 D37 -3.13695 -0.00001 0.00000 -0.00160 -0.00160 -3.13855 D38 0.00370 0.00001 0.00000 -0.00080 -0.00080 0.00290 D39 0.00511 -0.00001 0.00000 0.00087 0.00087 0.00598 D40 -3.13742 0.00002 0.00000 0.00167 0.00167 -3.13575 D41 0.91233 0.00002 0.00000 -0.00118 -0.00118 0.91115 D42 -2.26022 0.00004 0.00000 0.00111 0.00111 -2.25910 D43 -3.10827 -0.00003 0.00000 -0.00212 -0.00212 -3.11039 D44 0.00237 -0.00001 0.00000 0.00017 0.00017 0.00254 D45 -1.09595 -0.00006 0.00000 -0.00171 -0.00171 -1.09766 D46 2.01469 -0.00004 0.00000 0.00058 0.00058 2.01527 D47 -1.09850 0.00000 0.00000 -0.00524 -0.00524 -1.10374 D48 0.93867 -0.00003 0.00000 -0.00595 -0.00595 0.93271 D49 3.07825 -0.00005 0.00000 -0.00558 -0.00558 3.07267 D50 0.05174 0.00006 0.00000 0.00776 0.00776 0.05950 D51 -1.88527 0.00015 0.00000 0.00904 0.00904 -1.87623 Item Value Threshold Converged? Maximum Force 0.000150 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.023011 0.001800 NO RMS Displacement 0.005917 0.001200 NO Predicted change in Energy=-5.368599D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.476836 -0.340175 1.714113 2 6 0 -0.303491 0.862142 0.844931 3 6 0 1.101688 0.944137 0.306827 4 6 0 1.589873 -0.357285 -0.216490 5 6 0 0.496443 -1.427247 -0.200965 6 6 0 -0.073845 -1.510357 1.192208 7 1 0 1.432991 3.014880 0.697738 8 1 0 -0.942104 -0.215687 2.685024 9 1 0 -0.652441 1.797955 1.316993 10 6 0 1.804761 2.080035 0.305475 11 6 0 2.824608 -0.604734 -0.653387 12 1 0 0.799180 -2.398365 -0.640401 13 1 0 -0.152012 -2.475069 1.671270 14 1 0 3.141127 -1.567663 -1.030362 15 8 0 -2.685519 0.235491 -0.232317 16 8 0 -0.534311 -0.960463 -1.102481 17 16 0 -1.324808 0.483343 -0.688047 18 1 0 3.613570 0.134966 -0.668206 19 1 0 2.810324 2.157615 -0.082901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493683 0.000000 3 C 2.474196 1.506919 0.000000 4 C 2.828217 2.489668 1.485222 0.000000 5 C 2.407596 2.641040 2.499527 1.529918 0.000000 6 C 1.343173 2.408752 2.861873 2.466164 1.507669 7 H 3.992099 2.769715 2.133202 3.497417 4.627881 8 H 1.083808 2.226091 3.343366 3.853536 3.444739 9 H 2.181775 1.104697 2.196909 3.467651 3.745138 10 C 3.612113 2.493793 1.335881 2.501830 3.777460 11 C 4.071190 3.765858 2.507881 1.332922 2.510293 12 H 3.377588 3.748733 3.487273 2.229553 1.108073 13 H 2.159888 3.441330 3.889014 3.329085 2.241359 14 H 4.704097 4.613683 3.500932 2.129270 2.775243 15 O 2.999710 2.688348 3.890475 4.316320 3.590343 16 O 2.884660 2.677234 2.879261 2.379278 1.446745 17 S 2.677239 1.880585 2.662703 3.069917 2.684130 18 H 4.757376 4.261659 2.813361 2.131128 3.517855 19 H 4.502626 3.497852 2.131632 2.798583 4.268398 6 7 8 9 10 6 C 0.000000 7 H 4.795084 0.000000 8 H 2.158366 4.475148 0.000000 9 H 3.360844 2.492672 2.451564 0.000000 10 C 4.148056 1.079824 4.298588 2.672187 0.000000 11 C 3.553506 4.106549 5.048214 4.663174 3.027786 12 H 2.215669 5.612090 4.342189 4.852597 4.686357 13 H 1.079944 5.796511 2.599374 4.316789 5.142307 14 H 3.908855 5.186883 5.683723 5.588257 4.108045 15 O 3.449362 5.054912 3.428401 2.995841 4.884074 16 O 2.404166 4.786901 3.881518 3.671060 4.086346 17 S 3.012492 3.991809 3.465936 2.490074 3.651125 18 H 4.445813 3.861947 5.667563 4.990531 2.828982 19 H 4.837185 1.800374 5.232083 3.752307 1.080746 11 12 13 14 15 11 C 0.000000 12 H 2.705484 0.000000 13 H 4.214552 2.500895 0.000000 14 H 1.081446 2.515323 4.355108 0.000000 15 O 5.589703 4.387124 4.170064 6.151264 0.000000 16 O 3.407428 2.014765 3.183376 3.725954 2.610592 17 S 4.289845 3.580200 3.961569 4.926295 1.456247 18 H 1.081590 3.786731 5.144418 1.803692 6.314953 19 H 2.820679 5.011234 5.771855 3.858083 5.824189 16 17 18 19 16 O 0.000000 17 S 1.697415 0.000000 18 H 4.312015 4.950691 0.000000 19 H 4.684926 4.502078 2.253640 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.542852 -0.106349 1.719040 2 6 0 -0.334029 0.968139 0.702694 3 6 0 1.073209 0.939304 0.164496 4 6 0 1.523421 -0.432365 -0.184389 5 6 0 0.399190 -1.459303 -0.035552 6 6 0 -0.173964 -1.345286 1.354254 7 1 0 1.464678 3.032739 0.286278 8 1 0 -1.004759 0.155875 2.663772 9 1 0 -0.655721 1.966770 1.048534 10 6 0 1.809169 2.044713 0.019541 11 6 0 2.750613 -0.769750 -0.580432 12 1 0 0.673641 -2.487379 -0.344680 13 1 0 -0.280517 -2.237389 1.953485 14 1 0 3.039049 -1.782042 -0.828620 15 8 0 -2.732820 0.276746 -0.294797 16 8 0 -0.617044 -1.083247 -0.994156 17 16 0 -1.365226 0.424231 -0.772906 18 1 0 3.560856 -0.061277 -0.687238 19 1 0 2.816759 2.042389 -0.371314 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6619999 0.9798696 0.8647285 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2049395399 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Xylylene + SO2\Inside diene\exo\product_exo_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000767 -0.000006 -0.000021 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340830636697E-01 A.U. after 12 cycles NFock= 11 Conv=0.71D-08 -V/T= 0.9990 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 -0.000141980 -0.000106613 -0.000027506 2 6 0.000125119 0.000118615 -0.000091160 3 6 -0.000014778 0.000026582 0.000232735 4 6 -0.000008350 0.000040261 -0.000109593 5 6 -0.000148902 -0.000106125 -0.000100862 6 6 0.000155882 0.000045194 0.000128846 7 1 -0.000000224 0.000000042 -0.000012958 8 1 0.000021449 -0.000002375 0.000011461 9 1 0.000043985 0.000005514 0.000004866 10 6 -0.000040665 0.000013195 -0.000062814 11 6 0.000077900 -0.000041455 0.000110072 12 1 -0.000030498 -0.000001575 -0.000018103 13 1 -0.000024472 0.000000537 -0.000006595 14 1 -0.000001654 0.000005334 -0.000015078 15 8 -0.000023194 -0.000015441 0.000029473 16 8 0.000080359 0.000112195 -0.000025165 17 16 -0.000058525 -0.000092051 -0.000024322 18 1 -0.000002256 -0.000002060 -0.000001832 19 1 -0.000009195 0.000000228 -0.000021467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000232735 RMS 0.000071405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087324 RMS 0.000028794 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -7.40D-06 DEPred=-5.37D-06 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 3.26D-02 DXNew= 5.0454D-01 9.7826D-02 Trust test= 1.38D+00 RLast= 3.26D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00405 0.01176 0.01320 0.01451 0.01778 Eigenvalues --- 0.01972 0.02090 0.02937 0.02943 0.02974 Eigenvalues --- 0.03003 0.04927 0.05116 0.05422 0.07139 Eigenvalues --- 0.08047 0.08221 0.10618 0.11729 0.12417 Eigenvalues --- 0.14082 0.15974 0.15994 0.15999 0.16000 Eigenvalues --- 0.16000 0.16005 0.18169 0.20772 0.21708 Eigenvalues --- 0.24998 0.25033 0.28140 0.29059 0.30020 Eigenvalues --- 0.31329 0.32308 0.32805 0.33168 0.34249 Eigenvalues --- 0.35538 0.35802 0.35820 0.35903 0.36000 Eigenvalues --- 0.36015 0.37185 0.51683 0.58137 0.59146 Eigenvalues --- 0.93457 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-5.51519034D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.61149 -0.61149 Iteration 1 RMS(Cart)= 0.00700011 RMS(Int)= 0.00001505 Iteration 2 RMS(Cart)= 0.00002359 RMS(Int)= 0.00000412 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000412 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82265 0.00008 -0.00002 0.00048 0.00046 2.82311 R2 2.53823 -0.00002 0.00004 0.00001 0.00005 2.53828 R3 2.04810 0.00000 0.00000 0.00001 0.00000 2.04810 R4 2.84767 -0.00009 0.00021 -0.00032 -0.00011 2.84756 R5 2.08757 -0.00001 0.00000 -0.00003 -0.00004 2.08754 R6 3.55379 0.00005 -0.00028 0.00018 -0.00010 3.55369 R7 2.80666 0.00006 -0.00012 0.00031 0.00019 2.80685 R8 2.52445 -0.00001 -0.00001 -0.00004 -0.00004 2.52440 R9 2.89113 0.00008 -0.00028 0.00030 0.00003 2.89115 R10 2.51886 0.00005 -0.00015 0.00018 0.00003 2.51889 R11 2.84908 0.00005 -0.00002 0.00033 0.00031 2.84939 R12 2.09395 0.00000 -0.00001 0.00000 0.00000 2.09395 R13 2.73395 -0.00002 0.00008 0.00000 0.00008 2.73403 R14 2.04080 0.00000 -0.00001 0.00000 -0.00002 2.04078 R15 2.04057 0.00000 -0.00001 -0.00002 -0.00003 2.04055 R16 2.04231 0.00000 -0.00001 0.00000 -0.00001 2.04230 R17 2.04364 0.00000 -0.00002 0.00001 -0.00001 2.04362 R18 2.04391 0.00000 -0.00005 0.00000 -0.00004 2.04386 R19 2.75191 0.00003 -0.00009 0.00009 0.00000 2.75191 R20 3.20765 -0.00004 -0.00008 -0.00022 -0.00030 3.20734 A1 2.02677 0.00000 -0.00006 0.00002 -0.00005 2.02672 A2 2.06992 0.00001 0.00000 0.00008 0.00008 2.07000 A3 2.18579 -0.00001 0.00001 -0.00004 -0.00003 2.18576 A4 1.93886 0.00000 0.00018 0.00039 0.00057 1.93942 A5 1.97856 0.00001 0.00008 0.00025 0.00033 1.97889 A6 1.82263 -0.00004 -0.00100 -0.00084 -0.00184 1.82079 A7 1.98346 -0.00003 0.00003 -0.00046 -0.00043 1.98303 A8 1.79907 0.00004 0.00075 0.00039 0.00113 1.80020 A9 1.92561 0.00002 -0.00007 0.00025 0.00019 1.92580 A10 1.96562 0.00000 0.00000 0.00013 0.00011 1.96573 A11 2.13814 0.00001 0.00014 -0.00010 0.00004 2.13818 A12 2.17940 0.00000 -0.00012 -0.00005 -0.00017 2.17923 A13 1.95446 0.00000 -0.00022 -0.00025 -0.00049 1.95396 A14 2.19277 0.00000 0.00018 0.00007 0.00025 2.19303 A15 2.13595 0.00000 0.00004 0.00018 0.00022 2.13617 A16 1.89470 -0.00006 -0.00065 -0.00126 -0.00192 1.89278 A17 1.99724 0.00002 -0.00006 0.00037 0.00031 1.99755 A18 1.85171 0.00001 0.00053 -0.00002 0.00050 1.85221 A19 2.00589 0.00001 0.00011 0.00022 0.00033 2.00621 A20 1.90086 0.00002 0.00010 0.00106 0.00115 1.90201 A21 1.80318 -0.00001 0.00009 -0.00022 -0.00012 1.80306 A22 2.00922 0.00000 0.00000 -0.00002 -0.00003 2.00919 A23 2.19465 -0.00001 0.00002 -0.00007 -0.00004 2.19460 A24 2.07891 0.00000 0.00002 0.00004 0.00006 2.07897 A25 2.15864 0.00001 0.00003 0.00007 0.00010 2.15874 A26 2.15446 -0.00001 -0.00003 -0.00008 -0.00010 2.15436 A27 1.97005 0.00000 0.00000 0.00002 0.00002 1.97007 A28 2.15397 0.00000 -0.00002 0.00004 0.00002 2.15399 A29 2.15705 0.00000 -0.00002 0.00000 -0.00002 2.15702 A30 1.97217 0.00000 0.00004 -0.00004 0.00000 1.97217 A31 2.04215 0.00001 0.00009 0.00044 0.00051 2.04266 A32 1.86151 0.00000 -0.00045 0.00010 -0.00035 1.86116 A33 1.68851 0.00002 -0.00020 -0.00029 -0.00051 1.68800 A34 1.94636 0.00001 -0.00068 0.00019 -0.00049 1.94587 D1 -0.88646 -0.00001 -0.00100 0.00138 0.00038 -0.88608 D2 3.13816 0.00001 -0.00127 0.00147 0.00020 3.13835 D3 1.04154 0.00002 -0.00058 0.00157 0.00098 1.04253 D4 2.29333 -0.00003 0.00045 -0.00023 0.00022 2.29355 D5 0.03476 -0.00001 0.00018 -0.00014 0.00004 0.03480 D6 -2.06185 -0.00001 0.00087 -0.00004 0.00082 -2.06103 D7 0.00076 -0.00004 0.00251 -0.00163 0.00089 0.00164 D8 -3.10999 0.00000 0.00100 0.00029 0.00130 -3.10869 D9 3.10129 -0.00002 0.00095 0.00011 0.00106 3.10235 D10 -0.00946 0.00002 -0.00055 0.00203 0.00147 -0.00798 D11 0.79918 0.00000 -0.00306 -0.00203 -0.00509 0.79409 D12 -2.34967 -0.00004 -0.00158 -0.00582 -0.00740 -2.35707 D13 3.05515 0.00000 -0.00277 -0.00174 -0.00451 3.05064 D14 -0.09370 -0.00004 -0.00129 -0.00553 -0.00681 -0.10052 D15 -1.14393 0.00003 -0.00236 -0.00143 -0.00378 -1.14771 D16 1.99041 -0.00001 -0.00088 -0.00521 -0.00609 1.98432 D17 1.00299 -0.00001 -0.00410 -0.00189 -0.00599 0.99700 D18 -1.00226 -0.00003 -0.00317 -0.00200 -0.00517 -1.00743 D19 3.03071 -0.00001 -0.00399 -0.00162 -0.00562 3.02509 D20 1.02547 -0.00003 -0.00306 -0.00174 -0.00481 1.02067 D21 -1.12878 -0.00001 -0.00356 -0.00181 -0.00537 -1.13415 D22 -3.13402 -0.00003 -0.00263 -0.00193 -0.00456 -3.13858 D23 0.09496 0.00002 0.00480 0.00277 0.00757 0.10253 D24 -3.04395 0.00003 0.00618 0.00537 0.01155 -3.03241 D25 -3.03917 0.00006 0.00328 0.00666 0.00994 -3.02923 D26 0.10510 0.00007 0.00465 0.00926 0.01392 0.11901 D27 0.01599 0.00001 -0.00091 0.00161 0.00070 0.01670 D28 -3.13363 0.00004 -0.00080 0.00318 0.00238 -3.13125 D29 -3.13376 -0.00003 0.00076 -0.00265 -0.00189 -3.13565 D30 -0.00020 0.00000 0.00086 -0.00107 -0.00021 -0.00041 D31 -0.93678 -0.00004 -0.00336 -0.00261 -0.00597 -0.94275 D32 3.07997 -0.00002 -0.00288 -0.00211 -0.00499 3.07498 D33 1.10380 -0.00003 -0.00329 -0.00202 -0.00531 1.09849 D34 2.20223 -0.00005 -0.00468 -0.00512 -0.00979 2.19244 D35 -0.06420 -0.00003 -0.00421 -0.00461 -0.00882 -0.07302 D36 -2.04037 -0.00004 -0.00461 -0.00452 -0.00914 -2.04951 D37 -3.13855 0.00001 -0.00098 -0.00061 -0.00159 -3.14014 D38 0.00290 -0.00001 -0.00049 -0.00161 -0.00210 0.00081 D39 0.00598 0.00002 0.00053 0.00224 0.00278 0.00876 D40 -3.13575 0.00000 0.00102 0.00125 0.00227 -3.13348 D41 0.91115 0.00003 -0.00072 0.00197 0.00125 0.91240 D42 -2.25910 0.00000 0.00068 0.00019 0.00087 -2.25824 D43 -3.11039 0.00002 -0.00130 0.00155 0.00025 -3.11014 D44 0.00254 -0.00002 0.00011 -0.00024 -0.00013 0.00241 D45 -1.09766 0.00004 -0.00105 0.00211 0.00107 -1.09659 D46 2.01527 0.00000 0.00036 0.00033 0.00069 2.01596 D47 -1.10374 0.00000 -0.00320 -0.00192 -0.00512 -1.10886 D48 0.93271 -0.00005 -0.00364 -0.00289 -0.00653 0.92619 D49 3.07267 -0.00003 -0.00341 -0.00223 -0.00564 3.06704 D50 0.05950 0.00005 0.00475 0.00294 0.00768 0.06718 D51 -1.87623 0.00005 0.00553 0.00291 0.00844 -1.86778 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.028912 0.001800 NO RMS Displacement 0.006999 0.001200 NO Predicted change in Energy=-3.293854D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.475137 -0.342139 1.713456 2 6 0 -0.302169 0.862472 0.846963 3 6 0 1.101685 0.944895 0.305638 4 6 0 1.590261 -0.357042 -0.216314 5 6 0 0.494657 -1.424861 -0.206027 6 6 0 -0.074271 -1.511345 1.187675 7 1 0 1.430309 3.017697 0.687919 8 1 0 -0.938326 -0.219789 2.685632 9 1 0 -0.649016 1.797592 1.321894 10 6 0 1.802652 2.082043 0.298174 11 6 0 2.827635 -0.607593 -0.643934 12 1 0 0.795497 -2.394930 -0.649062 13 1 0 -0.153545 -2.477369 1.663884 14 1 0 3.144487 -1.571205 -1.018858 15 8 0 -2.686425 0.231018 -0.221547 16 8 0 -0.535015 -0.952740 -1.106067 17 16 0 -1.329019 0.486420 -0.682928 18 1 0 3.618477 0.130156 -0.652906 19 1 0 2.806463 2.160239 -0.094571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493926 0.000000 3 C 2.474828 1.506863 0.000000 4 C 2.826678 2.489792 1.485321 0.000000 5 C 2.407738 2.641138 2.499205 1.529932 0.000000 6 C 1.343199 2.408947 2.862512 2.464604 1.507834 7 H 3.996367 2.769796 2.133223 3.497440 4.627192 8 H 1.083808 2.226362 3.344025 3.851479 3.444899 9 H 2.182201 1.104677 2.196548 3.467404 3.745228 10 C 3.614969 2.493751 1.335857 2.501787 3.776697 11 C 4.066455 3.765573 2.508148 1.332939 2.510473 12 H 3.377863 3.748817 3.487067 2.229778 1.108070 13 H 2.159881 3.441509 3.890029 3.327431 2.241540 14 H 4.698704 4.613405 3.501154 2.129292 2.775556 15 O 2.993750 2.687959 3.890672 4.316930 3.586287 16 O 2.885504 2.676479 2.876233 2.379772 1.446788 17 S 2.675496 1.880532 2.663791 3.074305 2.684441 18 H 4.751885 4.261145 2.813688 2.131110 3.517958 19 H 4.505525 3.497754 2.131548 2.798334 4.267296 6 7 8 9 10 6 C 0.000000 7 H 4.798514 0.000000 8 H 2.158376 4.481362 0.000000 9 H 3.361162 2.492824 2.452205 0.000000 10 C 4.150480 1.079810 4.302481 2.672001 0.000000 11 C 3.548608 4.107198 5.041713 4.662241 3.028580 12 H 2.216038 5.611331 4.342530 4.852683 4.685606 13 H 1.079936 5.801452 2.599331 4.317145 5.145882 14 H 3.902918 5.187438 5.676172 5.587358 4.108687 15 O 3.441669 5.053732 3.422100 2.997899 4.883463 16 O 2.405323 4.779671 3.882893 3.670465 4.080010 17 S 3.010750 3.987539 3.463895 2.490158 3.649100 18 H 4.440569 3.863131 5.659748 4.989155 2.830483 19 H 4.839764 1.800368 5.236173 3.752095 1.080741 11 12 13 14 15 11 C 0.000000 12 H 2.706323 0.000000 13 H 4.208268 2.501439 0.000000 14 H 1.081439 2.516551 4.346867 0.000000 15 O 5.593436 4.382026 4.160011 6.154936 0.000000 16 O 3.411760 2.014703 3.184751 3.732136 2.610024 17 S 4.298389 3.580069 3.958953 4.935476 1.456247 18 H 1.081566 3.787518 5.137592 1.803668 6.320445 19 H 2.821904 5.010091 5.775918 3.859047 5.823215 16 17 18 19 16 O 0.000000 17 S 1.697254 0.000000 18 H 4.316192 4.960396 0.000000 19 H 4.677525 4.500004 2.256622 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.542184 -0.114689 1.716843 2 6 0 -0.333615 0.965473 0.706119 3 6 0 1.072899 0.939499 0.166047 4 6 0 1.525108 -0.431116 -0.184810 5 6 0 0.399566 -1.457977 -0.045509 6 6 0 -0.173869 -1.351718 1.344974 7 1 0 1.459708 3.033968 0.285294 8 1 0 -1.003296 0.142431 2.663366 9 1 0 -0.654505 1.962447 1.057379 10 6 0 1.805930 2.046513 0.018736 11 6 0 2.755553 -0.768237 -0.570920 12 1 0 0.673423 -2.484289 -0.360957 13 1 0 -0.281360 -2.247233 1.938910 14 1 0 3.045488 -1.779988 -0.819533 15 8 0 -2.733112 0.271094 -0.286540 16 8 0 -0.614791 -1.074707 -1.003308 17 16 0 -1.368239 0.428046 -0.769389 18 1 0 3.567068 -0.059970 -0.668834 19 1 0 2.812200 2.046323 -0.375499 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6647867 0.9797887 0.8640387 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2230286337 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Xylylene + SO2\Inside diene\exo\product_exo_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001847 -0.000014 -0.000439 Ang= -0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340868951635E-01 A.U. after 12 cycles NFock= 11 Conv=0.88D-08 -V/T= 0.9990 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 -0.000022452 -0.000046051 -0.000018508 2 6 0.000080514 0.000007692 0.000041324 3 6 -0.000073129 -0.000021524 0.000050560 4 6 0.000048420 0.000019908 0.000009007 5 6 -0.000106212 -0.000067523 -0.000072440 6 6 0.000026651 0.000051151 0.000019114 7 1 0.000019100 -0.000009753 0.000032529 8 1 0.000007540 0.000004027 -0.000006542 9 1 0.000027352 -0.000014849 0.000029758 10 6 -0.000052913 0.000048538 -0.000132057 11 6 -0.000011763 0.000008948 0.000039338 12 1 -0.000032624 0.000015431 -0.000003837 13 1 0.000011185 0.000002836 0.000000548 14 1 -0.000007121 0.000009834 -0.000015321 15 8 -0.000097214 0.000042364 0.000011473 16 8 0.000093130 0.000063147 0.000085269 17 16 0.000072983 -0.000108520 -0.000098309 18 1 0.000002651 0.000002084 0.000008753 19 1 0.000013901 -0.000007740 0.000019342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132057 RMS 0.000048785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000100255 RMS 0.000025239 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.83D-06 DEPred=-3.29D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.85D-02 DXNew= 5.0454D-01 1.1540D-01 Trust test= 1.16D+00 RLast= 3.85D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00296 0.01176 0.01321 0.01558 0.01789 Eigenvalues --- 0.02027 0.02096 0.02938 0.02970 0.03000 Eigenvalues --- 0.03055 0.04936 0.05118 0.05434 0.07321 Eigenvalues --- 0.08084 0.08218 0.10615 0.11806 0.12529 Eigenvalues --- 0.14169 0.15975 0.15995 0.15998 0.16000 Eigenvalues --- 0.16000 0.16005 0.18126 0.20765 0.21833 Eigenvalues --- 0.25001 0.25068 0.28115 0.29083 0.30084 Eigenvalues --- 0.31336 0.32308 0.32811 0.33168 0.34399 Eigenvalues --- 0.35539 0.35803 0.35819 0.35904 0.36000 Eigenvalues --- 0.36014 0.37384 0.51666 0.58148 0.59148 Eigenvalues --- 0.93682 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.93979573D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.19761 -0.20293 0.00532 Iteration 1 RMS(Cart)= 0.00274788 RMS(Int)= 0.00000199 Iteration 2 RMS(Cart)= 0.00000306 RMS(Int)= 0.00000084 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82311 0.00000 0.00009 0.00001 0.00010 2.82321 R2 2.53828 -0.00003 0.00001 -0.00008 -0.00007 2.53820 R3 2.04810 -0.00001 0.00000 -0.00003 -0.00003 2.04807 R4 2.84756 -0.00008 -0.00002 -0.00022 -0.00024 2.84731 R5 2.08754 -0.00001 -0.00001 -0.00003 -0.00003 2.08750 R6 3.55369 0.00007 -0.00002 0.00015 0.00013 3.55382 R7 2.80685 -0.00003 0.00004 -0.00006 -0.00002 2.80683 R8 2.52440 0.00002 -0.00001 0.00003 0.00003 2.52443 R9 2.89115 0.00003 0.00001 0.00013 0.00013 2.89129 R10 2.51889 -0.00003 0.00001 -0.00010 -0.00009 2.51880 R11 2.84939 0.00000 0.00006 -0.00014 -0.00008 2.84931 R12 2.09395 -0.00002 0.00000 -0.00008 -0.00008 2.09387 R13 2.73403 -0.00010 0.00002 -0.00022 -0.00021 2.73383 R14 2.04078 0.00000 0.00000 -0.00001 -0.00002 2.04077 R15 2.04055 0.00000 -0.00001 -0.00001 -0.00002 2.04053 R16 2.04230 0.00001 0.00000 0.00001 0.00001 2.04232 R17 2.04362 -0.00001 0.00000 -0.00002 -0.00003 2.04360 R18 2.04386 0.00000 -0.00001 0.00000 -0.00001 2.04386 R19 2.75191 0.00009 0.00000 0.00008 0.00008 2.75199 R20 3.20734 -0.00005 -0.00006 -0.00017 -0.00023 3.20712 A1 2.02672 -0.00001 -0.00001 0.00010 0.00009 2.02682 A2 2.07000 0.00000 0.00002 -0.00009 -0.00007 2.06993 A3 2.18576 0.00001 -0.00001 -0.00001 -0.00002 2.18575 A4 1.93942 0.00002 0.00011 0.00036 0.00047 1.93989 A5 1.97889 0.00000 0.00006 -0.00012 -0.00005 1.97884 A6 1.82079 0.00001 -0.00036 0.00009 -0.00027 1.82052 A7 1.98303 -0.00002 -0.00008 -0.00004 -0.00013 1.98291 A8 1.80020 -0.00004 0.00022 -0.00064 -0.00043 1.79977 A9 1.92580 0.00002 0.00004 0.00033 0.00037 1.92617 A10 1.96573 0.00001 0.00002 0.00000 0.00002 1.96574 A11 2.13818 0.00001 0.00001 0.00008 0.00009 2.13828 A12 2.17923 -0.00002 -0.00003 -0.00009 -0.00012 2.17911 A13 1.95396 -0.00001 -0.00010 -0.00006 -0.00016 1.95380 A14 2.19303 -0.00002 0.00005 -0.00009 -0.00004 2.19298 A15 2.13617 0.00004 0.00004 0.00015 0.00020 2.13637 A16 1.89278 -0.00002 -0.00037 -0.00044 -0.00082 1.89196 A17 1.99755 0.00002 0.00006 0.00027 0.00033 1.99788 A18 1.85221 -0.00003 0.00009 0.00008 0.00017 1.85238 A19 2.00621 0.00000 0.00006 0.00009 0.00015 2.00637 A20 1.90201 0.00003 0.00023 0.00014 0.00037 1.90238 A21 1.80306 -0.00001 -0.00003 -0.00011 -0.00013 1.80292 A22 2.00919 0.00001 -0.00001 -0.00002 -0.00002 2.00917 A23 2.19460 0.00000 -0.00001 0.00004 0.00003 2.19464 A24 2.07897 -0.00001 0.00001 -0.00001 0.00000 2.07898 A25 2.15874 0.00001 0.00002 0.00005 0.00007 2.15881 A26 2.15436 -0.00001 -0.00002 -0.00005 -0.00007 2.15429 A27 1.97007 0.00000 0.00000 -0.00001 -0.00001 1.97006 A28 2.15399 0.00000 0.00000 0.00000 0.00001 2.15400 A29 2.15702 0.00000 0.00000 -0.00003 -0.00004 2.15699 A30 1.97217 0.00000 0.00000 0.00003 0.00003 1.97220 A31 2.04266 0.00004 0.00010 0.00032 0.00042 2.04309 A32 1.86116 0.00002 -0.00007 0.00019 0.00012 1.86128 A33 1.68800 -0.00003 -0.00010 -0.00020 -0.00030 1.68770 A34 1.94587 0.00004 -0.00009 0.00060 0.00052 1.94638 D1 -0.88608 0.00001 0.00008 0.00028 0.00036 -0.88572 D2 3.13835 0.00001 0.00005 0.00013 0.00018 3.13853 D3 1.04253 -0.00002 0.00020 -0.00027 -0.00007 1.04246 D4 2.29355 0.00000 0.00004 0.00023 0.00027 2.29382 D5 0.03480 0.00001 0.00001 0.00008 0.00008 0.03488 D6 -2.06103 -0.00002 0.00016 -0.00032 -0.00016 -2.06119 D7 0.00164 -0.00001 0.00015 0.00030 0.00045 0.00210 D8 -3.10869 -0.00001 0.00025 -0.00025 0.00000 -3.10869 D9 3.10235 -0.00001 0.00020 0.00035 0.00055 3.10290 D10 -0.00798 0.00000 0.00030 -0.00020 0.00010 -0.00788 D11 0.79409 -0.00002 -0.00098 -0.00181 -0.00279 0.79130 D12 -2.35707 -0.00002 -0.00145 -0.00239 -0.00384 -2.36090 D13 3.05064 -0.00002 -0.00087 -0.00170 -0.00256 3.04808 D14 -0.10052 -0.00002 -0.00133 -0.00227 -0.00361 -0.10412 D15 -1.14771 -0.00002 -0.00073 -0.00173 -0.00245 -1.15016 D16 1.98432 -0.00002 -0.00120 -0.00230 -0.00350 1.98082 D17 0.99700 0.00004 -0.00115 0.00056 -0.00058 0.99641 D18 -1.00743 0.00001 -0.00099 -0.00006 -0.00106 -1.00848 D19 3.02509 0.00006 -0.00108 0.00073 -0.00035 3.02475 D20 1.02067 0.00002 -0.00092 0.00010 -0.00082 1.01985 D21 -1.13415 0.00003 -0.00103 0.00047 -0.00056 -1.13471 D22 -3.13858 -0.00001 -0.00088 -0.00015 -0.00103 -3.13961 D23 0.10253 0.00002 0.00145 0.00232 0.00377 0.10630 D24 -3.03241 0.00002 0.00223 0.00219 0.00442 -3.02799 D25 -3.02923 0.00003 0.00194 0.00291 0.00484 -3.02439 D26 0.11901 0.00002 0.00271 0.00278 0.00549 0.12450 D27 0.01670 0.00004 0.00015 0.00164 0.00179 0.01848 D28 -3.13125 -0.00002 0.00048 -0.00056 -0.00009 -3.13133 D29 -3.13565 0.00003 -0.00038 0.00099 0.00061 -3.13504 D30 -0.00041 -0.00002 -0.00005 -0.00121 -0.00126 -0.00167 D31 -0.94275 -0.00001 -0.00115 -0.00161 -0.00276 -0.94551 D32 3.07498 -0.00001 -0.00096 -0.00156 -0.00253 3.07245 D33 1.09849 0.00000 -0.00102 -0.00162 -0.00264 1.09585 D34 2.19244 0.00000 -0.00189 -0.00149 -0.00338 2.18906 D35 -0.07302 -0.00001 -0.00171 -0.00144 -0.00315 -0.07617 D36 -2.04951 0.00001 -0.00177 -0.00150 -0.00327 -2.05277 D37 -3.14014 0.00002 -0.00031 0.00059 0.00028 -3.13986 D38 0.00081 0.00001 -0.00041 0.00041 0.00000 0.00081 D39 0.00876 0.00001 0.00054 0.00045 0.00099 0.00975 D40 -3.13348 0.00000 0.00044 0.00027 0.00071 -3.13277 D41 0.91240 0.00000 0.00025 0.00007 0.00032 0.91272 D42 -2.25824 -0.00001 0.00017 0.00058 0.00074 -2.25749 D43 -3.11014 0.00001 0.00006 0.00013 0.00019 -3.10995 D44 0.00241 0.00001 -0.00003 0.00064 0.00061 0.00302 D45 -1.09659 0.00003 0.00022 0.00014 0.00036 -1.09623 D46 2.01596 0.00002 0.00013 0.00065 0.00078 2.01675 D47 -1.10886 0.00000 -0.00098 -0.00009 -0.00107 -1.10993 D48 0.92619 -0.00003 -0.00126 -0.00050 -0.00175 0.92443 D49 3.06704 -0.00001 -0.00108 -0.00038 -0.00146 3.06557 D50 0.06718 0.00001 0.00148 0.00045 0.00193 0.06911 D51 -1.86778 -0.00001 0.00162 0.00017 0.00179 -1.86599 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.011667 0.001800 NO RMS Displacement 0.002748 0.001200 NO Predicted change in Energy=-5.921629D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.474339 -0.343343 1.713445 2 6 0 -0.301559 0.862263 0.848208 3 6 0 1.101468 0.945058 0.305158 4 6 0 1.590421 -0.357141 -0.215755 5 6 0 0.493992 -1.424234 -0.207699 6 6 0 -0.074422 -1.512116 1.186080 7 1 0 1.429046 3.018737 0.683810 8 1 0 -0.936621 -0.221862 2.686145 9 1 0 -0.647485 1.796945 1.324627 10 6 0 1.801245 2.082928 0.294323 11 6 0 2.828711 -0.608510 -0.640075 12 1 0 0.793925 -2.393837 -0.652268 13 1 0 -0.153739 -2.478636 1.661257 14 1 0 3.145792 -1.572190 -1.014590 15 8 0 -2.686849 0.231603 -0.219001 16 8 0 -0.535185 -0.949944 -1.106988 17 16 0 -1.329855 0.487929 -0.681220 18 1 0 3.620096 0.128675 -0.646733 19 1 0 2.804555 2.161193 -0.099703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493979 0.000000 3 C 2.475160 1.506733 0.000000 4 C 2.825816 2.489689 1.485311 0.000000 5 C 2.407651 2.641195 2.499119 1.530003 0.000000 6 C 1.343160 2.409030 2.862944 2.463902 1.507792 7 H 3.998325 2.769910 2.133267 3.497401 4.626998 8 H 1.083793 2.226352 3.344340 3.850359 3.444805 9 H 2.182198 1.104659 2.196330 3.467144 3.745262 10 C 3.616486 2.493711 1.335871 2.501712 3.776390 11 C 4.064420 3.765202 2.508068 1.332890 2.510631 12 H 3.377812 3.748826 3.487043 2.230040 1.108030 13 H 2.159858 3.441584 3.890531 3.326561 2.241498 14 H 4.696551 4.613113 3.501076 2.129240 2.775790 15 O 2.993344 2.688173 3.890387 4.317600 3.586039 16 O 2.885570 2.676092 2.874687 2.379898 1.446679 17 S 2.675321 1.880603 2.663314 3.075518 2.684587 18 H 4.749488 4.260560 2.813549 2.131042 3.518068 19 H 4.506812 3.497671 2.131525 2.798142 4.266808 6 7 8 9 10 6 C 0.000000 7 H 4.800138 0.000000 8 H 2.158318 4.484106 0.000000 9 H 3.361173 2.493071 2.452124 0.000000 10 C 4.151830 1.079801 4.304506 2.672000 0.000000 11 C 3.546763 4.107147 5.038944 4.661567 3.028634 12 H 2.216073 5.611100 4.342495 4.852672 4.685312 13 H 1.079928 5.803595 2.599294 4.317140 5.147653 14 H 3.900812 5.187330 5.673175 5.586766 4.108643 15 O 3.440869 5.052106 3.421812 2.998681 4.881996 16 O 2.405515 4.776568 3.883183 3.670254 4.076873 17 S 3.010499 3.984951 3.463753 2.490497 3.646847 18 H 4.438565 3.863095 5.656378 4.988149 2.830708 19 H 4.840966 1.800361 5.237967 3.752062 1.080747 11 12 13 14 15 11 C 0.000000 12 H 2.707009 0.000000 13 H 4.205771 2.501530 0.000000 14 H 1.081426 2.517471 4.343812 0.000000 15 O 5.595042 4.381374 4.159015 6.156812 0.000000 16 O 3.413266 2.014480 3.185212 3.734344 2.610408 17 S 4.300877 3.579924 3.958655 4.938283 1.456291 18 H 1.081562 3.788184 5.134853 1.803671 6.322270 19 H 2.822027 5.009617 5.777585 3.858965 5.821775 16 17 18 19 16 O 0.000000 17 S 1.697132 0.000000 18 H 4.317594 4.963090 0.000000 19 H 4.674149 4.497924 2.257316 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.541492 -0.120544 1.716376 2 6 0 -0.333771 0.963121 0.709154 3 6 0 1.072055 0.939642 0.167540 4 6 0 1.525817 -0.429983 -0.185129 5 6 0 0.400287 -1.457596 -0.050579 6 6 0 -0.173029 -1.356206 1.340272 7 1 0 1.456116 3.034610 0.287680 8 1 0 -1.002114 0.133328 2.663995 9 1 0 -0.654638 1.958796 1.064045 10 6 0 1.803047 2.047899 0.019329 11 6 0 2.757500 -0.765689 -0.568346 12 1 0 0.674152 -2.482701 -0.369778 13 1 0 -0.279958 -2.253710 1.931284 14 1 0 3.048535 -1.776686 -0.818677 15 8 0 -2.733523 0.269912 -0.284287 16 8 0 -0.613644 -1.070851 -1.007266 17 16 0 -1.369070 0.429846 -0.767478 18 1 0 3.568978 -0.056837 -0.662199 19 1 0 2.808897 2.049306 -0.375992 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6654358 0.9798860 0.8638732 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2296865215 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Xylylene + SO2\Inside diene\exo\product_exo_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001225 -0.000029 -0.000339 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340876716384E-01 A.U. after 11 cycles NFock= 10 Conv=0.69D-08 -V/T= 0.9990 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 -0.000019638 0.000026594 -0.000003263 2 6 0.000007842 -0.000019243 0.000078235 3 6 -0.000023516 0.000002417 0.000012426 4 6 0.000004926 -0.000001902 -0.000024683 5 6 -0.000035940 -0.000029567 -0.000053267 6 6 0.000016738 -0.000001054 0.000029402 7 1 -0.000001939 0.000000519 -0.000010678 8 1 -0.000005767 0.000005075 -0.000001334 9 1 0.000004623 -0.000012964 0.000024579 10 6 0.000003651 0.000009125 0.000002293 11 6 0.000017551 -0.000001658 -0.000006036 12 1 -0.000003869 0.000008577 -0.000004500 13 1 0.000003883 -0.000003190 0.000004628 14 1 0.000000934 0.000001332 -0.000004116 15 8 -0.000033130 0.000039239 0.000000334 16 8 0.000026305 0.000045708 0.000053451 17 16 0.000032296 -0.000074304 -0.000087537 18 1 0.000008491 0.000001575 0.000009078 19 1 -0.000003441 0.000003721 -0.000019010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087537 RMS 0.000026424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057051 RMS 0.000016220 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.76D-07 DEPred=-5.92D-07 R= 1.31D+00 Trust test= 1.31D+00 RLast= 1.51D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00232 0.01177 0.01324 0.01473 0.01772 Eigenvalues --- 0.01990 0.02113 0.02929 0.02961 0.02999 Eigenvalues --- 0.03464 0.04937 0.05121 0.05351 0.07043 Eigenvalues --- 0.08081 0.08179 0.10612 0.11778 0.12532 Eigenvalues --- 0.14166 0.15971 0.15994 0.15998 0.16000 Eigenvalues --- 0.16000 0.16007 0.17969 0.21014 0.21552 Eigenvalues --- 0.24945 0.25040 0.28061 0.29034 0.30748 Eigenvalues --- 0.31249 0.32017 0.32808 0.33168 0.34242 Eigenvalues --- 0.35546 0.35804 0.35824 0.35903 0.36007 Eigenvalues --- 0.36014 0.37146 0.51980 0.58138 0.59458 Eigenvalues --- 0.93449 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-9.10429579D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.45466 -0.32742 -0.31958 0.19234 Iteration 1 RMS(Cart)= 0.00200487 RMS(Int)= 0.00000156 Iteration 2 RMS(Cart)= 0.00000184 RMS(Int)= 0.00000114 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82321 -0.00002 0.00011 -0.00017 -0.00006 2.82315 R2 2.53820 0.00002 -0.00004 0.00004 0.00000 2.53820 R3 2.04807 0.00000 -0.00001 0.00001 0.00000 2.04807 R4 2.84731 0.00000 -0.00019 0.00016 -0.00003 2.84728 R5 2.08750 0.00000 -0.00002 0.00000 -0.00002 2.08748 R6 3.55382 0.00006 0.00014 0.00016 0.00030 3.55412 R7 2.80683 0.00001 0.00005 0.00003 0.00008 2.80691 R8 2.52443 0.00001 0.00001 0.00003 0.00004 2.52447 R9 2.89129 0.00001 0.00015 -0.00003 0.00012 2.89140 R10 2.51880 0.00003 0.00001 -0.00001 0.00000 2.51879 R11 2.84931 0.00004 0.00001 0.00005 0.00006 2.84938 R12 2.09387 -0.00001 -0.00003 -0.00002 -0.00006 2.09382 R13 2.73383 -0.00004 -0.00011 -0.00006 -0.00017 2.73366 R14 2.04077 0.00000 0.00000 0.00002 0.00001 2.04078 R15 2.04053 0.00000 -0.00001 -0.00001 -0.00002 2.04051 R16 2.04232 0.00000 0.00001 0.00001 0.00002 2.04233 R17 2.04360 0.00000 -0.00001 0.00000 -0.00001 2.04359 R18 2.04386 0.00001 0.00001 0.00001 0.00002 2.04387 R19 2.75199 0.00002 0.00007 -0.00002 0.00005 2.75204 R20 3.20712 -0.00004 -0.00012 -0.00012 -0.00024 3.20688 A1 2.02682 -0.00001 0.00005 0.00003 0.00009 2.02690 A2 2.06993 0.00000 -0.00002 -0.00008 -0.00010 2.06982 A3 2.18575 0.00001 -0.00001 0.00004 0.00002 2.18577 A4 1.93989 0.00002 0.00023 0.00024 0.00047 1.94036 A5 1.97884 -0.00001 -0.00001 -0.00021 -0.00022 1.97862 A6 1.82052 0.00002 -0.00004 0.00018 0.00014 1.82066 A7 1.98291 0.00000 -0.00012 0.00018 0.00006 1.98297 A8 1.79977 -0.00004 -0.00028 -0.00053 -0.00082 1.79895 A9 1.92617 0.00001 0.00021 0.00012 0.00033 1.92650 A10 1.96574 0.00001 0.00002 0.00002 0.00004 1.96579 A11 2.13828 0.00000 0.00000 0.00007 0.00007 2.13835 A12 2.17911 -0.00001 -0.00004 -0.00009 -0.00013 2.17898 A13 1.95380 -0.00002 -0.00007 -0.00009 -0.00015 1.95365 A14 2.19298 0.00000 -0.00004 0.00002 -0.00002 2.19297 A15 2.13637 0.00002 0.00011 0.00006 0.00016 2.13654 A16 1.89196 0.00001 -0.00041 -0.00003 -0.00044 1.89152 A17 1.99788 0.00000 0.00021 -0.00006 0.00015 1.99803 A18 1.85238 -0.00002 -0.00002 0.00009 0.00007 1.85245 A19 2.00637 0.00000 0.00008 0.00007 0.00014 2.00651 A20 1.90238 0.00001 0.00028 -0.00011 0.00017 1.90255 A21 1.80292 0.00000 -0.00010 0.00005 -0.00005 1.80287 A22 2.00917 0.00000 -0.00002 -0.00001 -0.00002 2.00915 A23 2.19464 0.00000 0.00000 0.00001 0.00001 2.19465 A24 2.07898 0.00000 0.00000 0.00001 0.00001 2.07899 A25 2.15881 0.00000 0.00003 0.00002 0.00005 2.15886 A26 2.15429 0.00000 -0.00004 -0.00001 -0.00004 2.15425 A27 1.97006 0.00000 0.00000 0.00000 0.00000 1.97006 A28 2.15400 0.00000 0.00001 0.00000 0.00002 2.15402 A29 2.15699 0.00000 -0.00001 -0.00001 -0.00002 2.15697 A30 1.97220 0.00000 0.00000 0.00000 0.00000 1.97220 A31 2.04309 0.00003 0.00023 0.00017 0.00040 2.04349 A32 1.86128 0.00000 0.00015 -0.00007 0.00008 1.86136 A33 1.68770 -0.00002 -0.00014 -0.00009 -0.00022 1.68748 A34 1.94638 0.00003 0.00039 0.00032 0.00070 1.94708 D1 -0.88572 0.00002 0.00053 0.00018 0.00071 -0.88501 D2 3.13853 0.00001 0.00050 -0.00011 0.00040 3.13893 D3 1.04246 -0.00002 0.00028 -0.00025 0.00003 1.04249 D4 2.29382 0.00001 0.00001 0.00053 0.00054 2.29435 D5 0.03488 0.00001 -0.00001 0.00024 0.00023 0.03511 D6 -2.06119 -0.00002 -0.00024 0.00010 -0.00014 -2.06133 D7 0.00210 -0.00001 -0.00047 0.00024 -0.00023 0.00187 D8 -3.10869 0.00000 -0.00015 -0.00007 -0.00022 -3.10891 D9 3.10290 -0.00001 0.00009 -0.00013 -0.00005 3.10285 D10 -0.00788 0.00000 0.00041 -0.00045 -0.00005 -0.00793 D11 0.79130 0.00000 -0.00095 -0.00085 -0.00180 0.78950 D12 -2.36090 -0.00001 -0.00219 -0.00107 -0.00326 -2.36416 D13 3.04808 0.00000 -0.00087 -0.00077 -0.00164 3.04644 D14 -0.10412 -0.00001 -0.00210 -0.00099 -0.00309 -0.10722 D15 -1.15016 -0.00001 -0.00085 -0.00088 -0.00173 -1.15190 D16 1.98082 -0.00002 -0.00209 -0.00110 -0.00319 1.97763 D17 0.99641 0.00003 0.00026 0.00049 0.00076 0.99717 D18 -1.00848 0.00001 -0.00014 0.00021 0.00006 -1.00842 D19 3.02475 0.00004 0.00038 0.00062 0.00100 3.02575 D20 1.01985 0.00002 -0.00002 0.00033 0.00031 1.02016 D21 -1.13471 0.00002 0.00018 0.00058 0.00076 -1.13395 D22 -3.13961 0.00000 -0.00022 0.00029 0.00007 -3.13954 D23 0.10630 0.00001 0.00117 0.00103 0.00220 0.10850 D24 -3.02799 0.00001 0.00154 0.00119 0.00273 -3.02526 D25 -3.02439 0.00002 0.00244 0.00125 0.00369 -3.02070 D26 0.12450 0.00002 0.00280 0.00142 0.00422 0.12872 D27 0.01848 0.00000 0.00119 -0.00036 0.00082 0.01931 D28 -3.13133 0.00002 0.00052 0.00081 0.00133 -3.13000 D29 -3.13504 -0.00001 -0.00020 -0.00061 -0.00081 -3.13585 D30 -0.00167 0.00001 -0.00087 0.00057 -0.00030 -0.00197 D31 -0.94551 0.00001 -0.00096 -0.00060 -0.00155 -0.94706 D32 3.07245 0.00000 -0.00088 -0.00061 -0.00149 3.07096 D33 1.09585 0.00001 -0.00084 -0.00069 -0.00154 1.09431 D34 2.18906 0.00001 -0.00131 -0.00075 -0.00207 2.18699 D35 -0.07617 0.00000 -0.00123 -0.00077 -0.00200 -0.07817 D36 -2.05277 0.00001 -0.00120 -0.00085 -0.00205 -2.05482 D37 -3.13986 0.00000 0.00023 -0.00021 0.00003 -3.13984 D38 0.00081 0.00001 -0.00011 0.00041 0.00029 0.00110 D39 0.00975 0.00000 0.00064 -0.00003 0.00061 0.01036 D40 -3.13277 0.00001 0.00029 0.00059 0.00088 -3.13189 D41 0.91272 0.00000 0.00053 -0.00007 0.00046 0.91318 D42 -2.25749 0.00000 0.00023 0.00022 0.00046 -2.25704 D43 -3.10995 0.00001 0.00052 -0.00013 0.00039 -3.10956 D44 0.00302 0.00000 0.00023 0.00017 0.00039 0.00341 D45 -1.09623 0.00002 0.00063 -0.00010 0.00053 -1.09570 D46 2.01675 0.00001 0.00033 0.00019 0.00052 2.01727 D47 -1.10993 -0.00001 -0.00013 0.00018 0.00005 -1.10988 D48 0.92443 -0.00001 -0.00048 0.00014 -0.00034 0.92409 D49 3.06557 0.00000 -0.00031 0.00019 -0.00012 3.06545 D50 0.06911 -0.00001 0.00036 -0.00024 0.00013 0.06924 D51 -1.86599 -0.00001 0.00015 -0.00021 -0.00006 -1.86605 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.008553 0.001800 NO RMS Displacement 0.002005 0.001200 NO Predicted change in Energy=-2.872507D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.474005 -0.344488 1.713704 2 6 0 -0.301099 0.861855 0.849577 3 6 0 1.101434 0.944976 0.305347 4 6 0 1.590610 -0.357303 -0.215281 5 6 0 0.493675 -1.423974 -0.208572 6 6 0 -0.074371 -1.512900 1.185326 7 1 0 1.427759 3.019544 0.680405 8 1 0 -0.936042 -0.223685 2.686602 9 1 0 -0.646511 1.796083 1.327234 10 6 0 1.800182 2.083470 0.291796 11 6 0 2.829458 -0.609079 -0.637720 12 1 0 0.793051 -2.393199 -0.654262 13 1 0 -0.153666 -2.479788 1.659769 14 1 0 3.146704 -1.572748 -1.012108 15 8 0 -2.686979 0.233862 -0.218471 16 8 0 -0.535277 -0.948222 -1.107207 17 16 0 -1.329664 0.489322 -0.680302 18 1 0 3.621252 0.127694 -0.642589 19 1 0 2.802688 2.162098 -0.104229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493946 0.000000 3 C 2.475519 1.506716 0.000000 4 C 2.825560 2.489746 1.485354 0.000000 5 C 2.407663 2.641280 2.499082 1.530066 0.000000 6 C 1.343160 2.409065 2.863221 2.463589 1.507825 7 H 4.000140 2.770052 2.133304 3.497409 4.626840 8 H 1.083790 2.226255 3.344765 3.850033 3.444825 9 H 2.182009 1.104648 2.196349 3.467151 3.745330 10 C 3.617835 2.493762 1.335889 2.501683 3.776174 11 C 4.063505 3.765115 2.508093 1.332887 2.510798 12 H 3.377857 3.748877 3.487028 2.230175 1.108000 13 H 2.159869 3.441617 3.890854 3.326147 2.241538 14 H 4.695553 4.613081 3.501108 2.129241 2.776035 15 O 2.994168 2.688405 3.890005 4.318247 3.586792 16 O 2.885444 2.675859 2.873731 2.379940 1.446591 17 S 2.675567 1.880759 2.662585 3.075877 2.684733 18 H 4.748284 4.260327 2.813541 2.131037 3.518207 19 H 4.508278 3.497695 2.131526 2.798007 4.266420 6 7 8 9 10 6 C 0.000000 7 H 4.801499 0.000000 8 H 2.158329 4.486749 0.000000 9 H 3.361079 2.493560 2.451769 0.000000 10 C 4.152857 1.079792 4.306389 2.672271 0.000000 11 C 3.545788 4.107203 5.037721 4.661353 3.028733 12 H 2.216175 5.610880 4.342572 4.852706 4.685072 13 H 1.079933 5.805403 2.599327 4.317007 5.148999 14 H 3.899696 5.187342 5.671794 5.586594 4.108675 15 O 3.442026 5.049660 3.422656 2.998874 4.880168 16 O 2.405619 4.774121 3.883111 3.670162 4.074645 17 S 3.010850 3.982075 3.464009 2.490888 3.644477 18 H 4.437392 3.863226 5.654724 4.987737 2.830976 19 H 4.842111 1.800359 5.240115 3.752337 1.080757 11 12 13 14 15 11 C 0.000000 12 H 2.707454 0.000000 13 H 4.204407 2.501702 0.000000 14 H 1.081420 2.518110 4.342130 0.000000 15 O 5.596195 4.382006 4.160451 6.158373 0.000000 16 O 3.414217 2.014342 3.185510 3.735781 2.610938 17 S 4.301928 3.579878 3.959106 4.939645 1.456315 18 H 1.081571 3.788635 5.133207 1.803675 6.323363 19 H 2.822189 5.009182 5.779172 3.858972 5.819586 16 17 18 19 16 O 0.000000 17 S 1.697007 0.000000 18 H 4.318587 4.964248 0.000000 19 H 4.671409 4.495149 2.258025 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.541165 -0.126049 1.716359 2 6 0 -0.334315 0.960690 0.712323 3 6 0 1.071064 0.939834 0.169488 4 6 0 1.526372 -0.428697 -0.185610 5 6 0 0.401333 -1.457390 -0.054537 6 6 0 -0.171777 -1.360360 1.336745 7 1 0 1.451890 3.035401 0.290144 8 1 0 -1.001829 0.124832 2.664751 9 1 0 -0.655648 1.955032 1.070481 10 6 0 1.799991 2.049401 0.020735 11 6 0 2.758928 -0.762643 -0.567543 12 1 0 0.675646 -2.481339 -0.376939 13 1 0 -0.277846 -2.259602 1.925276 14 1 0 3.051106 -1.772835 -0.819761 15 8 0 -2.733891 0.269724 -0.283731 16 8 0 -0.612681 -1.068182 -1.010005 17 16 0 -1.369282 0.431112 -0.766069 18 1 0 3.570122 -0.053027 -0.658129 19 1 0 2.805058 2.052700 -0.376586 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6654115 0.9799937 0.8638253 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2281156365 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Xylylene + SO2\Inside diene\exo\product_exo_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001112 -0.000001 -0.000369 Ang= -0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340880394751E-01 A.U. after 10 cycles NFock= 9 Conv=0.70D-08 -V/T= 0.9990 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 0.000005505 0.000032190 -0.000014019 2 6 0.000003252 -0.000022098 0.000067244 3 6 -0.000006767 0.000014544 -0.000030761 4 6 -0.000002268 -0.000010144 0.000000106 5 6 0.000018088 0.000017327 0.000000321 6 6 -0.000007160 -0.000015533 0.000002987 7 1 0.000000689 -0.000002554 0.000004288 8 1 -0.000008489 -0.000001923 0.000002420 9 1 -0.000000780 -0.000004723 0.000003766 10 6 -0.000009246 -0.000007722 -0.000007775 11 6 0.000007016 -0.000005249 0.000007255 12 1 0.000007663 0.000001118 -0.000000923 13 1 0.000001939 0.000000598 0.000000802 14 1 -0.000000210 0.000000725 -0.000004869 15 8 0.000027745 0.000019232 -0.000007880 16 8 -0.000028667 0.000016757 0.000012373 17 16 -0.000010129 -0.000033903 -0.000033921 18 1 0.000001357 0.000002148 -0.000002727 19 1 0.000000462 -0.000000792 0.000001313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067244 RMS 0.000015655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031732 RMS 0.000007753 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.68D-07 DEPred=-2.87D-07 R= 1.28D+00 Trust test= 1.28D+00 RLast= 1.07D-02 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00247 0.01061 0.01189 0.01330 0.01756 Eigenvalues --- 0.01975 0.02136 0.02920 0.02959 0.03009 Eigenvalues --- 0.03577 0.04943 0.05122 0.05358 0.06863 Eigenvalues --- 0.08008 0.08243 0.10672 0.11615 0.12301 Eigenvalues --- 0.14084 0.15979 0.15994 0.15998 0.16000 Eigenvalues --- 0.16002 0.16008 0.17899 0.20808 0.21302 Eigenvalues --- 0.24961 0.25044 0.28103 0.28825 0.30710 Eigenvalues --- 0.31336 0.32047 0.32816 0.33168 0.34135 Eigenvalues --- 0.35552 0.35800 0.35822 0.35903 0.36007 Eigenvalues --- 0.36014 0.37521 0.51965 0.58226 0.59397 Eigenvalues --- 0.94185 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.83058102D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.28476 -0.25267 -0.13427 0.11791 -0.01573 Iteration 1 RMS(Cart)= 0.00036624 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82315 -0.00003 -0.00006 -0.00003 -0.00010 2.82305 R2 2.53820 0.00001 -0.00001 0.00002 0.00001 2.53822 R3 2.04807 0.00001 0.00000 0.00002 0.00002 2.04809 R4 2.84728 0.00001 0.00000 0.00000 0.00000 2.84729 R5 2.08748 0.00000 0.00000 -0.00001 -0.00001 2.08747 R6 3.55412 0.00002 0.00009 0.00008 0.00017 3.55429 R7 2.80691 0.00000 0.00000 0.00001 0.00001 2.80693 R8 2.52447 -0.00001 0.00002 -0.00004 -0.00002 2.52444 R9 2.89140 -0.00001 0.00003 -0.00004 -0.00001 2.89139 R10 2.51879 0.00001 -0.00001 0.00003 0.00001 2.51881 R11 2.84938 0.00001 -0.00002 0.00002 0.00001 2.84938 R12 2.09382 0.00000 -0.00002 0.00002 0.00000 2.09381 R13 2.73366 0.00001 -0.00006 0.00008 0.00002 2.73368 R14 2.04078 0.00000 0.00000 0.00000 0.00000 2.04078 R15 2.04051 0.00000 0.00000 0.00000 -0.00001 2.04051 R16 2.04233 0.00000 0.00001 0.00000 0.00000 2.04234 R17 2.04359 0.00000 0.00000 0.00000 0.00000 2.04359 R18 2.04387 0.00000 0.00001 0.00000 0.00001 2.04388 R19 2.75204 -0.00003 0.00001 -0.00005 -0.00004 2.75200 R20 3.20688 -0.00003 -0.00005 -0.00005 -0.00010 3.20678 A1 2.02690 0.00000 0.00003 0.00002 0.00005 2.02695 A2 2.06982 0.00000 -0.00004 0.00002 -0.00002 2.06980 A3 2.18577 0.00000 0.00001 -0.00004 -0.00003 2.18574 A4 1.94036 0.00001 0.00010 0.00011 0.00020 1.94056 A5 1.97862 0.00000 -0.00010 0.00002 -0.00007 1.97855 A6 1.82066 0.00001 0.00019 -0.00001 0.00018 1.82084 A7 1.98297 0.00000 0.00006 0.00001 0.00006 1.98303 A8 1.79895 -0.00002 -0.00034 -0.00013 -0.00048 1.79848 A9 1.92650 0.00000 0.00008 -0.00001 0.00007 1.92657 A10 1.96579 0.00001 0.00000 0.00001 0.00001 1.96580 A11 2.13835 0.00000 0.00002 -0.00002 0.00000 2.13835 A12 2.17898 0.00000 -0.00003 0.00001 -0.00001 2.17897 A13 1.95365 -0.00001 0.00000 -0.00003 -0.00003 1.95362 A14 2.19297 0.00000 -0.00003 0.00003 0.00000 2.19297 A15 2.13654 0.00000 0.00003 0.00000 0.00003 2.13657 A16 1.89152 0.00001 0.00003 0.00001 0.00004 1.89156 A17 1.99803 -0.00001 0.00002 -0.00008 -0.00006 1.99797 A18 1.85245 0.00000 -0.00001 0.00008 0.00007 1.85252 A19 2.00651 0.00000 0.00001 0.00000 0.00001 2.00652 A20 1.90255 0.00000 -0.00005 -0.00004 -0.00009 1.90246 A21 1.80287 0.00000 0.00000 0.00004 0.00003 1.80290 A22 2.00915 0.00000 0.00000 -0.00004 -0.00004 2.00911 A23 2.19465 0.00000 0.00001 0.00001 0.00002 2.19467 A24 2.07899 0.00000 0.00000 0.00002 0.00002 2.07900 A25 2.15886 0.00000 0.00001 -0.00002 -0.00001 2.15885 A26 2.15425 0.00000 0.00000 0.00000 0.00000 2.15425 A27 1.97006 0.00000 0.00000 0.00001 0.00001 1.97007 A28 2.15402 0.00000 0.00000 0.00001 0.00001 2.15402 A29 2.15697 0.00000 0.00000 0.00000 0.00000 2.15697 A30 1.97220 0.00000 0.00000 -0.00001 -0.00001 1.97219 A31 2.04349 0.00001 0.00008 -0.00001 0.00007 2.04356 A32 1.86136 -0.00001 0.00005 -0.00009 -0.00004 1.86133 A33 1.68748 0.00000 -0.00003 0.00001 -0.00002 1.68746 A34 1.94708 0.00001 0.00025 0.00001 0.00026 1.94734 D1 -0.88501 0.00001 0.00015 0.00021 0.00035 -0.88466 D2 3.13893 0.00000 0.00007 0.00008 0.00015 3.13908 D3 1.04249 0.00000 -0.00011 0.00009 -0.00002 1.04247 D4 2.29435 0.00001 0.00015 0.00024 0.00039 2.29474 D5 0.03511 0.00000 0.00007 0.00012 0.00018 0.03529 D6 -2.06133 0.00000 -0.00011 0.00013 0.00002 -2.06131 D7 0.00187 0.00000 -0.00008 -0.00015 -0.00022 0.00165 D8 -3.10891 0.00000 -0.00017 0.00005 -0.00013 -3.10904 D9 3.10285 0.00000 -0.00008 -0.00018 -0.00026 3.10259 D10 -0.00793 0.00000 -0.00017 0.00001 -0.00016 -0.00809 D11 0.78950 -0.00001 -0.00016 -0.00021 -0.00037 0.78912 D12 -2.36416 0.00000 -0.00033 -0.00011 -0.00045 -2.36461 D13 3.04644 0.00000 -0.00016 -0.00008 -0.00024 3.04620 D14 -0.10722 0.00000 -0.00033 0.00002 -0.00031 -0.10753 D15 -1.15190 -0.00001 -0.00025 -0.00018 -0.00043 -1.15232 D16 1.97763 -0.00001 -0.00042 -0.00008 -0.00050 1.97714 D17 0.99717 0.00001 0.00070 0.00009 0.00079 0.99796 D18 -1.00842 0.00000 0.00043 0.00009 0.00053 -1.00790 D19 3.02575 0.00001 0.00075 0.00015 0.00089 3.02664 D20 1.02016 0.00001 0.00047 0.00016 0.00063 1.02079 D21 -1.13395 0.00001 0.00066 0.00007 0.00073 -1.13322 D22 -3.13954 0.00000 0.00038 0.00008 0.00046 -3.13908 D23 0.10850 0.00001 0.00010 0.00019 0.00029 0.10879 D24 -3.02526 0.00001 -0.00010 0.00036 0.00025 -3.02501 D25 -3.02070 0.00000 0.00027 0.00008 0.00036 -3.02034 D26 0.12872 0.00000 0.00008 0.00025 0.00033 0.12905 D27 0.01931 0.00000 0.00020 0.00003 0.00023 0.01954 D28 -3.13000 0.00000 0.00011 -0.00009 0.00003 -3.12998 D29 -3.13585 0.00001 0.00000 0.00015 0.00015 -3.13570 D30 -0.00197 0.00000 -0.00008 0.00003 -0.00005 -0.00203 D31 -0.94706 0.00000 -0.00001 -0.00013 -0.00014 -0.94720 D32 3.07096 0.00000 -0.00007 -0.00007 -0.00014 3.07082 D33 1.09431 0.00000 -0.00006 -0.00013 -0.00019 1.09412 D34 2.18699 0.00000 0.00018 -0.00029 -0.00011 2.18688 D35 -0.07817 0.00000 0.00012 -0.00023 -0.00011 -0.07828 D36 -2.05482 0.00000 0.00013 -0.00029 -0.00016 -2.05498 D37 -3.13984 0.00000 0.00015 0.00007 0.00022 -3.13962 D38 0.00110 0.00000 0.00029 -0.00029 0.00000 0.00110 D39 0.01036 0.00000 -0.00006 0.00025 0.00019 0.01055 D40 -3.13189 0.00000 0.00007 -0.00010 -0.00004 -3.13192 D41 0.91318 0.00000 0.00000 0.00011 0.00011 0.91329 D42 -2.25704 0.00000 0.00008 -0.00007 0.00002 -2.25702 D43 -3.10956 0.00000 0.00006 0.00001 0.00007 -3.10949 D44 0.00341 0.00000 0.00015 -0.00017 -0.00002 0.00339 D45 -1.09570 0.00000 0.00003 0.00003 0.00005 -1.09565 D46 2.01727 0.00000 0.00011 -0.00015 -0.00004 2.01723 D47 -1.10988 0.00000 0.00042 0.00015 0.00057 -1.10931 D48 0.92409 0.00001 0.00042 0.00019 0.00061 0.92470 D49 3.06545 0.00001 0.00041 0.00019 0.00060 3.06605 D50 0.06924 -0.00001 -0.00057 -0.00021 -0.00077 0.06847 D51 -1.86605 0.00000 -0.00068 -0.00011 -0.00079 -1.86684 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002346 0.001800 NO RMS Displacement 0.000366 0.001200 YES Predicted change in Energy=-4.624919D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.474024 -0.344722 1.713835 2 6 0 -0.301028 0.861686 0.849904 3 6 0 1.101383 0.944922 0.305371 4 6 0 1.590643 -0.357362 -0.215187 5 6 0 0.493729 -1.424044 -0.208468 6 6 0 -0.074272 -1.513095 1.185444 7 1 0 1.427516 3.019555 0.680126 8 1 0 -0.936265 -0.224030 2.686660 9 1 0 -0.646440 1.795821 1.327730 10 6 0 1.799940 2.083513 0.291445 11 6 0 2.829518 -0.609095 -0.637594 12 1 0 0.793154 -2.393215 -0.654241 13 1 0 -0.153520 -2.480013 1.659835 14 1 0 3.146778 -1.572709 -1.012115 15 8 0 -2.686900 0.235103 -0.219055 16 8 0 -0.535377 -0.948309 -1.106948 17 16 0 -1.329256 0.489562 -0.680410 18 1 0 3.621275 0.127725 -0.642487 19 1 0 2.802344 2.162225 -0.104823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493895 0.000000 3 C 2.475653 1.506719 0.000000 4 C 2.825621 2.489762 1.485362 0.000000 5 C 2.407640 2.641278 2.499055 1.530058 0.000000 6 C 1.343166 2.409064 2.863310 2.463621 1.507828 7 H 4.000346 2.770034 2.133285 3.497393 4.626784 8 H 1.083800 2.226202 3.344995 3.850164 3.444805 9 H 2.181910 1.104643 2.196390 3.467179 3.745320 10 C 3.618070 2.493754 1.335877 2.501670 3.776117 11 C 4.063557 3.765125 2.508108 1.332895 2.510817 12 H 3.377846 3.748875 3.486979 2.230124 1.107998 13 H 2.159885 3.441612 3.890955 3.326178 2.241552 14 H 4.695632 4.613108 3.501126 2.129253 2.776080 15 O 2.994842 2.688431 3.889724 4.318380 3.587378 16 O 2.885289 2.675868 2.873665 2.380004 1.446599 17 S 2.675792 1.880848 2.662165 3.075634 2.684752 18 H 4.748361 4.260328 2.813557 2.131047 3.518225 19 H 4.508535 3.497689 2.131515 2.797985 4.266354 6 7 8 9 10 6 C 0.000000 7 H 4.801628 0.000000 8 H 2.158326 4.487146 0.000000 9 H 3.361034 2.493633 2.451630 0.000000 10 C 4.153011 1.079790 4.306812 2.672345 0.000000 11 C 3.545797 4.107200 5.037863 4.661373 3.028743 12 H 2.216185 5.610795 4.342565 4.852696 4.684980 13 H 1.079933 5.805579 2.599330 4.316946 5.149201 14 H 3.899741 5.187333 5.671959 5.586624 4.108674 15 O 3.443057 5.048774 3.423259 2.998643 4.879443 16 O 2.405548 4.773943 3.882879 3.670183 4.074452 17 S 3.011152 3.981422 3.464220 2.491020 3.643770 18 H 4.437419 3.863232 5.654921 4.987754 2.831006 19 H 4.842282 1.800364 5.240591 3.752408 1.080758 11 12 13 14 15 11 C 0.000000 12 H 2.707423 0.000000 13 H 4.204406 2.501734 0.000000 14 H 1.081421 2.518104 4.342175 0.000000 15 O 5.596313 4.382718 4.161742 6.158647 0.000000 16 O 3.414364 2.014371 3.185438 3.735925 2.611105 17 S 4.301661 3.579904 3.959479 4.939421 1.456295 18 H 1.081577 3.788608 5.133231 1.803677 6.323283 19 H 2.822198 5.009066 5.779405 3.858957 5.818819 16 17 18 19 16 O 0.000000 17 S 1.696953 0.000000 18 H 4.318719 4.963882 0.000000 19 H 4.671195 4.494355 2.258079 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.541118 -0.127376 1.716508 2 6 0 -0.334553 0.960016 0.713197 3 6 0 1.070680 0.939923 0.169951 4 6 0 1.526445 -0.428296 -0.185798 5 6 0 0.401732 -1.457390 -0.055165 6 6 0 -0.171277 -1.361354 1.336230 7 1 0 1.450719 3.035571 0.291334 8 1 0 -1.002004 0.122778 2.664996 9 1 0 -0.656153 1.954013 1.072057 10 6 0 1.799089 2.049832 0.021329 11 6 0 2.759103 -0.761646 -0.567949 12 1 0 0.676372 -2.481054 -0.378191 13 1 0 -0.277005 -2.260961 1.924265 14 1 0 3.051572 -1.771588 -0.820835 15 8 0 -2.733944 0.270149 -0.284134 16 8 0 -0.612608 -1.067985 -1.010219 17 16 0 -1.369111 0.431232 -0.765879 18 1 0 3.570051 -0.051705 -0.658256 19 1 0 2.804032 2.053678 -0.376304 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651817 0.9800490 0.8638627 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2264855270 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Xylylene + SO2\Inside diene\exo\product_exo_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000251 0.000001 -0.000104 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340880980075E-01 A.U. after 10 cycles NFock= 9 Conv=0.38D-08 -V/T= 0.9990 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 0.000005718 0.000017716 -0.000012713 2 6 0.000003578 -0.000006548 0.000028260 3 6 0.000000465 -0.000004671 -0.000005983 4 6 -0.000001579 -0.000003720 -0.000004710 5 6 0.000018884 0.000011488 0.000011754 6 6 -0.000010240 -0.000009768 -0.000004545 7 1 -0.000001405 0.000001906 -0.000000731 8 1 -0.000003225 -0.000002479 0.000002364 9 1 -0.000000451 -0.000000561 -0.000002513 10 6 0.000006220 0.000001822 0.000004983 11 6 -0.000006110 0.000001854 -0.000003714 12 1 0.000001464 -0.000000645 -0.000002682 13 1 0.000000703 0.000002426 -0.000000763 14 1 0.000000799 -0.000000887 0.000003302 15 8 0.000022753 0.000004425 -0.000007229 16 8 -0.000016996 0.000001998 -0.000000997 17 16 -0.000019398 -0.000014797 -0.000003538 18 1 -0.000000251 -0.000000736 0.000001831 19 1 -0.000000930 0.000001179 -0.000002376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028260 RMS 0.000008372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024275 RMS 0.000003831 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.85D-08 DEPred=-4.62D-08 R= 1.27D+00 Trust test= 1.27D+00 RLast= 2.78D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 1 1 0 Eigenvalues --- 0.00240 0.00888 0.01198 0.01333 0.01769 Eigenvalues --- 0.02001 0.02104 0.02918 0.02965 0.03058 Eigenvalues --- 0.03795 0.04963 0.05105 0.05403 0.06867 Eigenvalues --- 0.07889 0.08240 0.10569 0.11799 0.12307 Eigenvalues --- 0.14189 0.15983 0.15997 0.15999 0.16000 Eigenvalues --- 0.16004 0.16008 0.17802 0.20506 0.21314 Eigenvalues --- 0.24975 0.25051 0.28107 0.28680 0.30398 Eigenvalues --- 0.31433 0.32158 0.32817 0.33167 0.33888 Eigenvalues --- 0.35541 0.35805 0.35824 0.35904 0.36010 Eigenvalues --- 0.36031 0.37449 0.51872 0.58406 0.59595 Eigenvalues --- 0.93835 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.03182190D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.11392 -0.08270 -0.07350 0.04152 0.00076 Iteration 1 RMS(Cart)= 0.00006823 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82305 -0.00001 -0.00002 -0.00004 -0.00005 2.82300 R2 2.53822 0.00000 0.00000 0.00000 0.00001 2.53822 R3 2.04809 0.00000 0.00000 0.00001 0.00001 2.04810 R4 2.84729 0.00000 0.00001 -0.00001 0.00000 2.84729 R5 2.08747 0.00000 0.00000 -0.00001 -0.00001 2.08747 R6 3.55429 0.00001 0.00002 0.00006 0.00008 3.55437 R7 2.80693 0.00000 0.00000 -0.00001 -0.00001 2.80692 R8 2.52444 0.00001 0.00000 0.00001 0.00001 2.52445 R9 2.89139 -0.00001 0.00000 -0.00002 -0.00002 2.89137 R10 2.51881 -0.00001 0.00001 -0.00001 -0.00001 2.51880 R11 2.84938 0.00000 0.00001 -0.00002 -0.00001 2.84937 R12 2.09381 0.00000 0.00000 0.00000 0.00001 2.09382 R13 2.73368 0.00001 0.00001 0.00001 0.00002 2.73369 R14 2.04078 0.00000 0.00000 -0.00001 -0.00001 2.04077 R15 2.04051 0.00000 0.00000 0.00001 0.00001 2.04051 R16 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R17 2.04359 0.00000 0.00000 0.00000 0.00000 2.04359 R18 2.04388 0.00000 0.00000 0.00000 0.00000 2.04388 R19 2.75200 -0.00002 -0.00001 -0.00002 -0.00003 2.75197 R20 3.20678 -0.00001 -0.00001 -0.00003 -0.00003 3.20674 A1 2.02695 0.00000 0.00000 0.00001 0.00002 2.02697 A2 2.06980 0.00000 0.00000 0.00001 0.00001 2.06981 A3 2.18574 0.00000 0.00000 -0.00003 -0.00003 2.18571 A4 1.94056 0.00000 0.00002 0.00003 0.00005 1.94061 A5 1.97855 0.00000 -0.00001 0.00003 0.00002 1.97856 A6 1.82084 0.00000 0.00004 -0.00004 0.00000 1.82084 A7 1.98303 0.00000 0.00001 0.00000 0.00001 1.98304 A8 1.79848 0.00000 -0.00006 -0.00003 -0.00009 1.79839 A9 1.92657 0.00000 0.00000 0.00000 0.00000 1.92657 A10 1.96580 0.00000 0.00000 -0.00001 -0.00001 1.96579 A11 2.13835 0.00000 0.00000 0.00000 0.00000 2.13835 A12 2.17897 0.00000 0.00000 0.00001 0.00001 2.17898 A13 1.95362 0.00000 0.00000 0.00001 0.00001 1.95364 A14 2.19297 0.00000 0.00000 -0.00001 -0.00001 2.19296 A15 2.13657 0.00000 0.00000 -0.00001 -0.00001 2.13656 A16 1.89156 0.00000 0.00003 0.00003 0.00006 1.89162 A17 1.99797 0.00000 -0.00002 0.00000 -0.00002 1.99795 A18 1.85252 0.00000 0.00000 0.00003 0.00003 1.85255 A19 2.00652 0.00000 0.00000 0.00001 0.00001 2.00653 A20 1.90246 0.00000 -0.00002 -0.00005 -0.00007 1.90238 A21 1.80290 0.00000 0.00001 -0.00003 -0.00002 1.80288 A22 2.00911 0.00000 0.00000 -0.00001 -0.00001 2.00910 A23 2.19467 0.00000 0.00000 0.00000 0.00001 2.19468 A24 2.07900 0.00000 0.00000 0.00000 0.00001 2.07901 A25 2.15885 0.00000 0.00000 0.00000 0.00000 2.15884 A26 2.15425 0.00000 0.00000 0.00000 0.00001 2.15425 A27 1.97007 0.00000 0.00000 0.00000 0.00000 1.97007 A28 2.15402 0.00000 0.00000 0.00000 0.00000 2.15402 A29 2.15697 0.00000 0.00000 0.00000 0.00000 2.15696 A30 1.97219 0.00000 0.00000 0.00000 0.00000 1.97220 A31 2.04356 0.00000 0.00000 -0.00002 -0.00002 2.04354 A32 1.86133 0.00000 -0.00001 0.00000 -0.00001 1.86132 A33 1.68746 0.00000 0.00000 0.00002 0.00002 1.68748 A34 1.94734 0.00000 0.00003 0.00000 0.00003 1.94738 D1 -0.88466 0.00000 0.00005 -0.00001 0.00004 -0.88462 D2 3.13908 0.00000 0.00002 -0.00006 -0.00003 3.13904 D3 1.04247 0.00000 0.00000 -0.00005 -0.00005 1.04242 D4 2.29474 0.00000 0.00005 0.00006 0.00011 2.29485 D5 0.03529 0.00000 0.00002 0.00001 0.00004 0.03533 D6 -2.06131 0.00000 0.00000 0.00002 0.00003 -2.06129 D7 0.00165 0.00000 -0.00005 0.00007 0.00002 0.00167 D8 -3.10904 0.00000 -0.00002 0.00001 -0.00001 -3.10905 D9 3.10259 0.00000 -0.00006 0.00000 -0.00006 3.10254 D10 -0.00809 0.00000 -0.00003 -0.00006 -0.00009 -0.00818 D11 0.78912 0.00000 0.00002 -0.00006 -0.00004 0.78908 D12 -2.36461 0.00000 0.00002 -0.00008 -0.00006 -2.36467 D13 3.04620 0.00000 0.00003 0.00000 0.00003 3.04623 D14 -0.10753 0.00000 0.00003 -0.00001 0.00001 -0.10752 D15 -1.15232 0.00000 0.00000 -0.00002 -0.00002 -1.15234 D16 1.97714 0.00000 0.00000 -0.00003 -0.00004 1.97710 D17 0.99796 0.00000 0.00014 0.00002 0.00017 0.99812 D18 -1.00790 0.00000 0.00011 0.00001 0.00012 -1.00777 D19 3.02664 0.00000 0.00015 0.00003 0.00018 3.02682 D20 1.02079 0.00000 0.00012 0.00002 0.00014 1.02093 D21 -1.13322 0.00000 0.00013 0.00001 0.00015 -1.13308 D22 -3.13908 0.00000 0.00010 0.00000 0.00010 -3.13897 D23 0.10879 0.00000 -0.00006 0.00005 -0.00001 0.10877 D24 -3.02501 0.00000 -0.00008 0.00014 0.00006 -3.02495 D25 -3.02034 0.00000 -0.00006 0.00007 0.00001 -3.02033 D26 0.12905 0.00000 -0.00007 0.00015 0.00008 0.12913 D27 0.01954 0.00000 -0.00002 0.00003 0.00000 0.01954 D28 -3.12998 0.00000 0.00005 0.00003 0.00008 -3.12990 D29 -3.13570 0.00000 -0.00003 0.00001 -0.00002 -3.13572 D30 -0.00203 0.00000 0.00004 0.00002 0.00005 -0.00197 D31 -0.94720 0.00000 0.00006 0.00001 0.00006 -0.94714 D32 3.07082 0.00000 0.00005 -0.00004 0.00001 3.07084 D33 1.09412 0.00000 0.00005 -0.00002 0.00002 1.09414 D34 2.18688 0.00000 0.00007 -0.00008 0.00000 2.18688 D35 -0.07828 0.00000 0.00006 -0.00012 -0.00005 -0.07833 D36 -2.05498 0.00000 0.00006 -0.00010 -0.00004 -2.05502 D37 -3.13962 0.00000 0.00002 -0.00013 -0.00012 -3.13974 D38 0.00110 0.00000 0.00001 0.00001 0.00002 0.00112 D39 0.01055 0.00000 0.00000 -0.00004 -0.00004 0.01050 D40 -3.13192 0.00000 -0.00001 0.00010 0.00009 -3.13183 D41 0.91329 0.00000 0.00001 -0.00008 -0.00007 0.91322 D42 -2.25702 0.00000 -0.00002 -0.00002 -0.00004 -2.25706 D43 -3.10949 0.00000 0.00001 -0.00005 -0.00004 -3.10952 D44 0.00339 0.00000 -0.00002 0.00001 -0.00001 0.00339 D45 -1.09565 -0.00001 0.00001 -0.00011 -0.00010 -1.09575 D46 2.01723 0.00000 -0.00002 -0.00005 -0.00007 2.01716 D47 -1.10931 0.00000 0.00012 0.00003 0.00015 -1.10916 D48 0.92470 0.00000 0.00014 0.00006 0.00020 0.92490 D49 3.06605 0.00000 0.00013 0.00003 0.00016 3.06621 D50 0.06847 0.00000 -0.00017 -0.00003 -0.00020 0.06827 D51 -1.86684 0.00000 -0.00017 -0.00004 -0.00021 -1.86705 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000385 0.001800 YES RMS Displacement 0.000068 0.001200 YES Predicted change in Energy=-4.945853D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4939 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3432 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0838 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5067 -DE/DX = 0.0 ! ! R5 R(2,9) 1.1046 -DE/DX = 0.0 ! ! R6 R(2,17) 1.8808 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4854 -DE/DX = 0.0 ! ! R8 R(3,10) 1.3359 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5301 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3329 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5078 -DE/DX = 0.0 ! ! R12 R(5,12) 1.108 -DE/DX = 0.0 ! ! R13 R(5,16) 1.4466 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0799 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0798 -DE/DX = 0.0 ! ! R16 R(10,19) 1.0808 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0814 -DE/DX = 0.0 ! ! R18 R(11,18) 1.0816 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4563 -DE/DX = 0.0 ! ! R20 R(16,17) 1.697 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.1358 -DE/DX = 0.0 ! ! A2 A(2,1,8) 118.5909 -DE/DX = 0.0 ! ! A3 A(6,1,8) 125.2338 -DE/DX = 0.0 ! ! A4 A(1,2,3) 111.1862 -DE/DX = 0.0 ! ! A5 A(1,2,9) 113.3623 -DE/DX = 0.0 ! ! A6 A(1,2,17) 104.3265 -DE/DX = 0.0 ! ! A7 A(3,2,9) 113.6192 -DE/DX = 0.0 ! ! A8 A(3,2,17) 103.0451 -DE/DX = 0.0 ! ! A9 A(9,2,17) 110.3841 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.6318 -DE/DX = 0.0 ! ! A11 A(2,3,10) 122.5185 -DE/DX = 0.0 ! ! A12 A(4,3,10) 124.8457 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.9343 -DE/DX = 0.0 ! ! A14 A(3,4,11) 125.6478 -DE/DX = 0.0 ! ! A15 A(5,4,11) 122.4163 -DE/DX = 0.0 ! ! A16 A(4,5,6) 108.3785 -DE/DX = 0.0 ! ! A17 A(4,5,12) 114.475 -DE/DX = 0.0 ! ! A18 A(4,5,16) 106.1416 -DE/DX = 0.0 ! ! A19 A(6,5,12) 114.9652 -DE/DX = 0.0 ! ! A20 A(6,5,16) 109.0027 -DE/DX = 0.0 ! ! A21 A(12,5,16) 103.2986 -DE/DX = 0.0 ! ! A22 A(1,6,5) 115.1134 -DE/DX = 0.0 ! ! A23 A(1,6,13) 125.7454 -DE/DX = 0.0 ! ! A24 A(5,6,13) 119.1182 -DE/DX = 0.0 ! ! A25 A(3,10,7) 123.6929 -DE/DX = 0.0 ! ! A26 A(3,10,19) 123.4292 -DE/DX = 0.0 ! ! A27 A(7,10,19) 112.8765 -DE/DX = 0.0 ! ! A28 A(4,11,14) 123.4164 -DE/DX = 0.0 ! ! A29 A(4,11,18) 123.5851 -DE/DX = 0.0 ! ! A30 A(14,11,18) 112.9984 -DE/DX = 0.0 ! ! A31 A(5,16,17) 117.0874 -DE/DX = 0.0 ! ! A32 A(2,17,15) 106.6462 -DE/DX = 0.0 ! ! A33 A(2,17,16) 96.6843 -DE/DX = 0.0 ! ! A34 A(15,17,16) 111.5745 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -50.6873 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.8558 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) 59.729 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) 131.4791 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) 2.0222 -DE/DX = 0.0 ! ! D6 D(8,1,2,17) -118.1045 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0943 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) -178.1348 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) 177.7654 -DE/DX = 0.0 ! ! D10 D(8,1,6,13) -0.4637 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 45.2133 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) -135.4819 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) 174.5343 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) -6.1609 -DE/DX = 0.0 ! ! D15 D(17,2,3,4) -66.0233 -DE/DX = 0.0 ! ! D16 D(17,2,3,10) 113.2815 -DE/DX = 0.0 ! ! D17 D(1,2,17,15) 57.1788 -DE/DX = 0.0 ! ! D18 D(1,2,17,16) -57.7481 -DE/DX = 0.0 ! ! D19 D(3,2,17,15) 173.4138 -DE/DX = 0.0 ! ! D20 D(3,2,17,16) 58.4868 -DE/DX = 0.0 ! ! D21 D(9,2,17,15) -64.9288 -DE/DX = 0.0 ! ! D22 D(9,2,17,16) -179.8558 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) 6.2329 -DE/DX = 0.0 ! ! D24 D(2,3,4,11) -173.3201 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) -173.0528 -DE/DX = 0.0 ! ! D26 D(10,3,4,11) 7.3942 -DE/DX = 0.0 ! ! D27 D(2,3,10,7) 1.1194 -DE/DX = 0.0 ! ! D28 D(2,3,10,19) -179.3344 -DE/DX = 0.0 ! ! D29 D(4,3,10,7) -179.6625 -DE/DX = 0.0 ! ! D30 D(4,3,10,19) -0.1162 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) -54.2705 -DE/DX = 0.0 ! ! D32 D(3,4,5,12) 175.9453 -DE/DX = 0.0 ! ! D33 D(3,4,5,16) 62.6885 -DE/DX = 0.0 ! ! D34 D(11,4,5,6) 125.2993 -DE/DX = 0.0 ! ! D35 D(11,4,5,12) -4.485 -DE/DX = 0.0 ! ! D36 D(11,4,5,16) -117.7418 -DE/DX = 0.0 ! ! D37 D(3,4,11,14) -179.8868 -DE/DX = 0.0 ! ! D38 D(3,4,11,18) 0.0629 -DE/DX = 0.0 ! ! D39 D(5,4,11,14) 0.6043 -DE/DX = 0.0 ! ! D40 D(5,4,11,18) -179.446 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) 52.3276 -DE/DX = 0.0 ! ! D42 D(4,5,6,13) -129.3175 -DE/DX = 0.0 ! ! D43 D(12,5,6,1) -178.1604 -DE/DX = 0.0 ! ! D44 D(12,5,6,13) 0.1944 -DE/DX = 0.0 ! ! D45 D(16,5,6,1) -62.776 -DE/DX = 0.0 ! ! D46 D(16,5,6,13) 115.5789 -DE/DX = 0.0 ! ! D47 D(4,5,16,17) -63.5585 -DE/DX = 0.0 ! ! D48 D(6,5,16,17) 52.9815 -DE/DX = 0.0 ! ! D49 D(12,5,16,17) 175.6716 -DE/DX = 0.0 ! ! D50 D(5,16,17,2) 3.9228 -DE/DX = 0.0 ! ! D51 D(5,16,17,15) -106.9621 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.474024 -0.344722 1.713835 2 6 0 -0.301028 0.861686 0.849904 3 6 0 1.101383 0.944922 0.305371 4 6 0 1.590643 -0.357362 -0.215187 5 6 0 0.493729 -1.424044 -0.208468 6 6 0 -0.074272 -1.513095 1.185444 7 1 0 1.427516 3.019555 0.680126 8 1 0 -0.936265 -0.224030 2.686660 9 1 0 -0.646440 1.795821 1.327730 10 6 0 1.799940 2.083513 0.291445 11 6 0 2.829518 -0.609095 -0.637594 12 1 0 0.793154 -2.393215 -0.654241 13 1 0 -0.153520 -2.480013 1.659835 14 1 0 3.146778 -1.572709 -1.012115 15 8 0 -2.686900 0.235103 -0.219055 16 8 0 -0.535377 -0.948309 -1.106948 17 16 0 -1.329256 0.489562 -0.680410 18 1 0 3.621275 0.127725 -0.642487 19 1 0 2.802344 2.162225 -0.104823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493895 0.000000 3 C 2.475653 1.506719 0.000000 4 C 2.825621 2.489762 1.485362 0.000000 5 C 2.407640 2.641278 2.499055 1.530058 0.000000 6 C 1.343166 2.409064 2.863310 2.463621 1.507828 7 H 4.000346 2.770034 2.133285 3.497393 4.626784 8 H 1.083800 2.226202 3.344995 3.850164 3.444805 9 H 2.181910 1.104643 2.196390 3.467179 3.745320 10 C 3.618070 2.493754 1.335877 2.501670 3.776117 11 C 4.063557 3.765125 2.508108 1.332895 2.510817 12 H 3.377846 3.748875 3.486979 2.230124 1.107998 13 H 2.159885 3.441612 3.890955 3.326178 2.241552 14 H 4.695632 4.613108 3.501126 2.129253 2.776080 15 O 2.994842 2.688431 3.889724 4.318380 3.587378 16 O 2.885289 2.675868 2.873665 2.380004 1.446599 17 S 2.675792 1.880848 2.662165 3.075634 2.684752 18 H 4.748361 4.260328 2.813557 2.131047 3.518225 19 H 4.508535 3.497689 2.131515 2.797985 4.266354 6 7 8 9 10 6 C 0.000000 7 H 4.801628 0.000000 8 H 2.158326 4.487146 0.000000 9 H 3.361034 2.493633 2.451630 0.000000 10 C 4.153011 1.079790 4.306812 2.672345 0.000000 11 C 3.545797 4.107200 5.037863 4.661373 3.028743 12 H 2.216185 5.610795 4.342565 4.852696 4.684980 13 H 1.079933 5.805579 2.599330 4.316946 5.149201 14 H 3.899741 5.187333 5.671959 5.586624 4.108674 15 O 3.443057 5.048774 3.423259 2.998643 4.879443 16 O 2.405548 4.773943 3.882879 3.670183 4.074452 17 S 3.011152 3.981422 3.464220 2.491020 3.643770 18 H 4.437419 3.863232 5.654921 4.987754 2.831006 19 H 4.842282 1.800364 5.240591 3.752408 1.080758 11 12 13 14 15 11 C 0.000000 12 H 2.707423 0.000000 13 H 4.204406 2.501734 0.000000 14 H 1.081421 2.518104 4.342175 0.000000 15 O 5.596313 4.382718 4.161742 6.158647 0.000000 16 O 3.414364 2.014371 3.185438 3.735925 2.611105 17 S 4.301661 3.579904 3.959479 4.939421 1.456295 18 H 1.081577 3.788608 5.133231 1.803677 6.323283 19 H 2.822198 5.009066 5.779405 3.858957 5.818819 16 17 18 19 16 O 0.000000 17 S 1.696953 0.000000 18 H 4.318719 4.963882 0.000000 19 H 4.671195 4.494355 2.258079 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.541118 -0.127376 1.716508 2 6 0 -0.334553 0.960016 0.713197 3 6 0 1.070680 0.939923 0.169951 4 6 0 1.526445 -0.428296 -0.185798 5 6 0 0.401732 -1.457390 -0.055165 6 6 0 -0.171277 -1.361354 1.336230 7 1 0 1.450719 3.035571 0.291334 8 1 0 -1.002004 0.122778 2.664996 9 1 0 -0.656153 1.954013 1.072057 10 6 0 1.799089 2.049832 0.021329 11 6 0 2.759103 -0.761646 -0.567949 12 1 0 0.676372 -2.481054 -0.378191 13 1 0 -0.277005 -2.260961 1.924265 14 1 0 3.051572 -1.771588 -0.820835 15 8 0 -2.733944 0.270149 -0.284134 16 8 0 -0.612608 -1.067985 -1.010219 17 16 0 -1.369111 0.431232 -0.765879 18 1 0 3.570051 -0.051705 -0.658256 19 1 0 2.804032 2.053678 -0.376304 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651817 0.9800490 0.8638627 ********************************************************************** 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 -- -1.17486 -1.11397 -1.04103 -1.01047 -0.99285 Alpha occ. eigenvalues -- -0.90435 -0.86733 -0.80177 -0.78429 -0.71285 Alpha occ. eigenvalues -- -0.64621 -0.64048 -0.61298 -0.60075 -0.56066 Alpha occ. eigenvalues -- -0.54966 -0.53121 -0.52523 -0.50995 -0.48439 Alpha occ. eigenvalues -- -0.47774 -0.47413 -0.45597 -0.43657 -0.41083 Alpha occ. eigenvalues -- -0.40025 -0.38628 -0.36634 -0.32435 Alpha virt. eigenvalues -- -0.01176 -0.00284 0.01384 0.03073 0.04616 Alpha virt. eigenvalues -- 0.05558 0.11177 0.11456 0.12667 0.13098 Alpha virt. eigenvalues -- 0.13533 0.14639 0.18445 0.18838 0.19456 Alpha virt. eigenvalues -- 0.19811 0.20262 0.20497 0.20581 0.20899 Alpha virt. eigenvalues -- 0.21125 0.21382 0.21589 0.21767 0.22626 Alpha virt. eigenvalues -- 0.22679 0.23119 0.26575 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17486 -1.11397 -1.04103 -1.01047 -0.99285 1 1 C 1S 0.21975 -0.17915 -0.07511 0.44145 -0.09917 2 1PX 0.02100 -0.05278 -0.02047 0.02673 -0.01939 3 1PY -0.00467 0.03895 -0.05324 -0.04921 0.12495 4 1PZ -0.10013 0.05906 0.01432 -0.05544 -0.00808 5 2 C 1S 0.28231 -0.14383 -0.20817 0.25189 0.20642 6 1PX -0.01906 -0.09729 -0.08572 -0.03626 0.06454 7 1PY -0.08809 0.05442 -0.02947 -0.08458 0.06841 8 1PZ -0.04886 -0.01657 0.00569 0.09621 -0.06262 9 3 C 1S 0.18040 -0.25088 -0.39757 -0.11033 0.27666 10 1PX -0.06385 0.00892 -0.05182 -0.14817 -0.02925 11 1PY -0.04677 0.06064 -0.05814 0.01208 0.18085 12 1PZ 0.00785 0.00086 0.00244 0.08057 0.01137 13 4 C 1S 0.15921 -0.29671 -0.21364 -0.32525 -0.26884 14 1PX -0.07403 0.06128 -0.08509 -0.13130 -0.07639 15 1PY 0.00923 0.00194 -0.11432 0.01265 0.17314 16 1PZ 0.01950 -0.01737 -0.01840 0.06989 0.02000 17 5 C 1S 0.22272 -0.32568 0.17612 -0.07226 -0.27410 18 1PX -0.05909 0.01478 -0.15980 -0.05484 -0.11657 19 1PY 0.08890 -0.08000 0.00114 -0.02285 0.02591 20 1PZ 0.00387 0.00122 -0.10524 0.16043 -0.10202 21 6 C 1S 0.19182 -0.22663 0.03509 0.32564 -0.27034 22 1PX -0.00322 -0.02632 -0.00756 -0.05053 -0.03510 23 1PY 0.08143 -0.06161 -0.03510 0.13572 -0.00523 24 1PZ -0.05929 0.06793 -0.05443 0.06005 0.03379 25 7 H 1S 0.01854 -0.03358 -0.11813 -0.04128 0.13780 26 8 H 1S 0.05921 -0.04573 -0.03109 0.16770 -0.03098 27 9 H 1S 0.08822 -0.03354 -0.09779 0.09582 0.10454 28 10 C 1S 0.05280 -0.11033 -0.32605 -0.15180 0.31600 29 1PX -0.02878 0.03201 0.06469 -0.01052 -0.08161 30 1PY -0.03308 0.05993 0.10816 0.05682 -0.05425 31 1PZ 0.00519 -0.00542 -0.01445 0.01592 0.01914 32 11 C 1S 0.04093 -0.13488 -0.18221 -0.35923 -0.30150 33 1PX -0.03465 0.07585 0.05063 0.09909 0.09131 34 1PY 0.00746 -0.01701 -0.05137 -0.03617 0.02266 35 1PZ 0.00994 -0.02300 -0.02730 -0.02400 -0.02802 36 12 H 1S 0.05725 -0.10946 0.06966 -0.05328 -0.13528 37 13 H 1S 0.04646 -0.06482 0.01620 0.11330 -0.11173 38 14 H 1S 0.01300 -0.04653 -0.05218 -0.13492 -0.13525 39 15 O 1S 0.39404 0.49877 -0.10820 -0.10960 -0.21250 40 1PX 0.22868 0.20497 -0.02712 -0.02811 -0.02795 41 1PY 0.01127 0.02737 -0.02795 0.00669 -0.01512 42 1PZ -0.05399 -0.07619 0.00413 0.02952 0.01724 43 16 O 1S 0.30179 -0.20407 0.59898 -0.29475 0.33258 44 1PX 0.00402 -0.12759 0.06046 -0.04014 -0.06341 45 1PY 0.10049 0.02792 0.02208 -0.01398 0.10100 46 1PZ 0.11697 -0.09064 0.11236 -0.01401 -0.01495 47 17 S 1S 0.52269 0.27362 0.01954 -0.04698 0.11103 48 1PX -0.08337 -0.28343 0.07701 0.04394 0.16378 49 1PY -0.10777 -0.00364 -0.14173 0.07034 -0.05687 50 1PZ 0.16693 0.05746 -0.05581 0.06087 -0.00884 51 1D 0 -0.02315 -0.02161 -0.00836 0.01753 -0.00102 52 1D+1 -0.01771 -0.03897 -0.00027 0.01642 0.01567 53 1D-1 0.00383 0.00044 -0.00074 0.00051 0.01259 54 1D+2 0.03955 0.04547 -0.02102 -0.00596 -0.02506 55 1D-2 -0.00323 0.01223 -0.02175 0.00748 -0.01317 56 18 H 1S 0.01162 -0.04425 -0.08567 -0.14375 -0.09396 57 19 H 1S 0.01404 -0.03964 -0.12365 -0.08246 0.10196 6 7 8 9 10 O O O O O Eigenvalues -- -0.90435 -0.86733 -0.80177 -0.78429 -0.71285 1 1 C 1S -0.10872 0.31954 -0.17901 0.16358 -0.22790 2 1PX 0.03159 -0.02414 0.05198 0.03121 0.09242 3 1PY -0.16086 -0.17518 -0.23447 -0.00460 -0.12047 4 1PZ 0.02983 0.09919 -0.03039 0.06473 -0.08703 5 2 C 1S -0.27641 -0.22369 -0.27463 -0.11328 0.12885 6 1PX 0.08633 -0.05706 0.04161 0.16736 0.20625 7 1PY 0.04263 -0.05868 -0.09531 -0.10488 0.14104 8 1PZ -0.00690 0.11278 -0.21484 0.10646 -0.12243 9 3 C 1S 0.11744 -0.10163 0.10410 0.23470 0.22379 10 1PX 0.14670 0.18740 0.07824 0.05657 -0.16082 11 1PY 0.16510 0.12673 -0.14462 -0.24241 0.06175 12 1PZ -0.02592 -0.02685 -0.09043 -0.00997 0.07154 13 4 C 1S -0.12499 -0.10442 0.13871 0.22596 -0.20157 14 1PX -0.15767 0.24772 -0.08041 -0.08796 0.09505 15 1PY 0.01068 0.03840 0.12877 0.22684 0.13853 16 1PZ 0.05335 -0.05070 0.06762 0.05687 0.02937 17 5 C 1S 0.29279 -0.28844 -0.08205 -0.18978 -0.09896 18 1PX -0.07887 -0.10307 0.06627 0.00961 -0.18830 19 1PY -0.08122 -0.01624 0.10076 0.16921 -0.10952 20 1PZ 0.05293 0.04191 0.22029 -0.08914 0.13363 21 6 C 1S 0.24732 0.24702 0.21679 -0.10061 0.25162 22 1PX 0.04012 -0.11783 0.02916 -0.04022 0.01297 23 1PY -0.09005 0.10016 -0.04761 0.15608 -0.19328 24 1PZ -0.07409 0.19262 0.01257 0.11008 0.00825 25 7 H 1S 0.16833 0.10819 -0.07555 -0.18208 -0.15610 26 8 H 1S -0.06128 0.17648 -0.14310 0.09847 -0.19451 27 9 H 1S -0.11353 -0.09675 -0.22216 -0.11536 0.07220 28 10 C 1S 0.37972 0.24374 -0.05581 -0.21316 -0.22149 29 1PX -0.01246 0.06670 0.01653 -0.02791 -0.19161 30 1PY -0.01921 0.01918 -0.07794 -0.16696 -0.16841 31 1PZ 0.00499 -0.01473 -0.02986 0.00416 0.05563 32 11 C 1S -0.31401 0.27795 -0.15250 -0.18027 0.19338 33 1PX 0.02444 0.06895 -0.06561 -0.11171 0.22108 34 1PY -0.00471 0.03311 0.06334 0.10641 -0.00405 35 1PZ -0.00507 -0.01059 0.03675 0.04610 -0.04612 36 12 H 1S 0.14705 -0.13479 -0.11552 -0.16333 -0.03239 37 13 H 1S 0.12950 0.13165 0.12290 -0.08541 0.21844 38 14 H 1S -0.13681 0.12210 -0.12063 -0.16561 0.14046 39 15 O 1S 0.27959 0.00281 -0.28155 0.32029 0.14415 40 1PX -0.01297 -0.00863 0.08991 -0.11358 -0.08424 41 1PY 0.00528 -0.03294 -0.03129 -0.02777 -0.00531 42 1PZ 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1.03199 25 7 H 1S 0.83819 26 8 H 1S 0.84560 27 9 H 1S 0.81849 28 10 C 1S 1.12111 29 1PX 1.11305 30 1PY 1.07411 31 1PZ 1.07628 32 11 C 1S 1.12098 33 1PX 1.04353 34 1PY 1.14181 35 1PZ 1.01453 36 12 H 1S 0.85071 37 13 H 1S 0.83068 38 14 H 1S 0.84101 39 15 O 1S 1.88290 40 1PX 1.34887 41 1PY 1.68104 42 1PZ 1.74679 43 16 O 1S 1.87966 44 1PX 1.57570 45 1PY 1.55202 46 1PZ 1.56532 47 17 S 1S 1.85309 48 1PX 0.73960 49 1PY 0.81735 50 1PZ 1.03851 51 1D 0 0.04855 52 1D+1 0.09433 53 1D-1 0.02514 54 1D+2 0.08312 55 1D-2 0.11280 56 18 H 1S 0.84058 57 19 H 1S 0.83486 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.062008 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.422855 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.909697 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.047431 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.838369 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.269315 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 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 0.838194 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.845601 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.818491 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.384550 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.320848 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850706 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 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 0.830683 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841006 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.659602 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.572709 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.812493 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840579 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 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.834863 Mulliken charges: 1 1 C -0.062008 2 C -0.422855 3 C 0.090303 4 C -0.047431 5 C 0.161631 6 C -0.269315 7 H 0.161806 8 H 0.154399 9 H 0.181509 10 C -0.384550 11 C -0.320848 12 H 0.149294 13 H 0.169317 14 H 0.158994 15 O -0.659602 16 O -0.572709 17 S 1.187507 18 H 0.159421 19 H 0.165137 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.092391 2 C -0.241346 3 C 0.090303 4 C -0.047431 5 C 0.310925 6 C -0.099998 10 C -0.057606 11 C -0.002433 15 O -0.659602 16 O -0.572709 17 S 1.187507 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6559 Y= 1.1140 Z= 0.5409 Tot= 3.8599 N-N= 3.512264855270D+02 E-N=-6.304227929854D+02 KE=-3.450288731512D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.174856 -0.999029 2 O -1.113966 -0.984345 3 O -1.041030 -0.953598 4 O -1.010465 -0.991924 5 O -0.992851 -0.953047 6 O -0.904349 -0.877157 7 O -0.867331 -0.847393 8 O -0.801769 -0.733987 9 O -0.784294 -0.744229 10 O -0.712849 -0.711307 11 O -0.646213 -0.615958 12 O -0.640480 -0.560244 13 O -0.612982 -0.600421 14 O -0.600750 -0.537655 15 O -0.560658 -0.515118 16 O -0.549656 -0.451266 17 O -0.531213 -0.498858 18 O -0.525232 -0.499923 19 O -0.509948 -0.482498 20 O -0.484391 -0.402299 21 O -0.477744 -0.417371 22 O -0.474129 -0.393865 23 O -0.455969 -0.424271 24 O -0.436567 -0.417051 25 O -0.410826 -0.334182 26 O -0.400246 -0.294450 27 O -0.386285 -0.372266 28 O -0.366338 -0.359594 29 O -0.324347 -0.278140 30 V -0.011763 -0.278022 31 V -0.002843 -0.160251 32 V 0.013843 -0.209516 33 V 0.030733 -0.194077 34 V 0.046162 -0.141402 35 V 0.055584 -0.241853 36 V 0.111772 -0.209995 37 V 0.114562 -0.160628 38 V 0.126667 -0.216766 39 V 0.130980 -0.218812 40 V 0.135331 -0.214662 41 V 0.146385 -0.230464 42 V 0.184453 -0.243433 43 V 0.188382 -0.243538 44 V 0.194562 -0.178989 45 V 0.198108 -0.200294 46 V 0.202617 -0.147600 47 V 0.204973 -0.166129 48 V 0.205812 -0.227464 49 V 0.208989 -0.166507 50 V 0.211252 -0.218998 51 V 0.213821 -0.220637 52 V 0.215892 -0.261278 53 V 0.217665 -0.247170 54 V 0.226260 -0.246476 55 V 0.226790 -0.129243 56 V 0.231190 -0.117567 57 V 0.265751 -0.035419 Total kinetic energy from orbitals=-3.450288731512D+01 1|1| IMPERIAL COLLEGE-CHWS-284|FOpt|RPM6|ZDO|C8H8O2S1|EO1013|16-Dec-20 17|0||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-0.4740237099,-0.3447221 306,1.7138345139|C,-0.3010284511,0.8616855217,0.8499039112|C,1.1013826 154,0.9449223111,0.305371245|C,1.5906431408,-0.3573617131,-0.215187347 3|C,0.4937285581,-1.4240442827,-0.208468124|C,-0.0742715386,-1.5130954 783,1.1854438342|H,1.4275164608,3.0195545564,0.6801262537|H,-0.9362653 364,-0.2240300313,2.6866599485|H,-0.6464395251,1.7958212568,1.32772964 02|C,1.7999402449,2.0835134098,0.2914449875|C,2.8295180522,-0.60909494 42,-0.6375942665|H,0.7931540384,-2.3932147904,-0.6542408152|H,-0.15352 01138,-2.4800127224,1.6598348502|H,3.1467780876,-1.5727092034,-1.01211 4794|O,-2.6869001811,0.2351034675,-0.2190545857|O,-0.5353773923,-0.948 3090494,-1.1069477144|S,-1.3292564863,0.4895619553,-0.6804104627|H,3.6 212753305,0.127725462,-0.6424870465|H,2.8023442059,2.1622254051,-0.104 8230281||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0340881|RMSD=3.818e- 009|RMSF=8.372e-006|Dipole=1.4275664,0.4469856,0.26163|PG=C01 [X(C8H8O 2S1)]||@ "THE ACADEMIC HIERARCHY" THE PRESIDENT: LEAPS TALL BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A LOCOMOTIVE, IS FASTER THAN A SPEEDING BULLET, WALKS ON WATER, GIVES POLICY TO GOD. THE VICE PRESIDENT FOR ACADEMIC AFFAIRS: LEAPS SHORT BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A SWITCH ENGINE, IS JUST AS FAST AS A SPEEDING BULLET, WALKS ON WATER IF SEA IS CALM, TALKS WITH GOD. PROFESSOR: LEAPS SHORT BUILDINGS WITH A RUNNING START AND FAVORABLE WINDS, IS ALMOST AS POWERFUL AS A SWITCH ENGINE, CAN FIRE A SPEEDING BULLET, WALKS ON WATER IN AN INDOOR SWIMMING POOL, TALKS WITH GOD IF SPECIAL REQUEST IS APPROVED. ASSOCIATE PROFESSOR: BARELY CLEARS A QUONSET HUT, LOSES TUG OF WAR WITH LOCOMOTIVE, MISFIRES FREQUENTLY, SWIMS WELL, IS OCCASIONALLY ADDRESSED BY GOD. ASSISTANT PROFESSOR: MAKES HIGH MARKS ON WALLS WHEN TRYING TO LEAP TALL BUILDINGS, IS RUN OVER BY LOCOMOTIVES, CAN SOMETIMES HANDLE A GUN WITHOUT INFLICTING SELF INJURY, DOG PADDLES, TALKS TO ANIMALS. GRADUATE STUDENT: RUNS INTO BUILDINGS, RECOGNIZES LOCOMOTIVES TWO OUT OF THREE TIMES, IS NOT ISSUED AMMUNITION, CAN STAY AFLOAT WITH A LIFE JACKET, TALKS TO WALLS. UNDERGRADUATE AND WORK STUDY STUDENT: FALLS OVER DOORSTEP WHEN TRYING TO ENTER BUILDINGS, SAYS, "LOOK AT THE CHOO-CHOO," WETS HIMSELF WITH A WATER PISTOL, PLAYS IN MUD PUDDLES, MUMBLES TO HIMSELF. DEPARTMENT SECRETARY: LIFTS TALL BUILDINGS AND WALKS UNDER THEM, KICKS LOCOMOTIVES OFF THE TRACKS, CATCHES SPEEDING BULLETS IN HER TEETH AND EATS THEM, FREEZES WATER WITH A SINGLE GLANCE, IS GOD. Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Dec 16 19:59:23 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Xylylene + SO2\Inside diene\exo\product_exo_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.4740237099,-0.3447221306,1.7138345139 C,0,-0.3010284511,0.8616855217,0.8499039112 C,0,1.1013826154,0.9449223111,0.305371245 C,0,1.5906431408,-0.3573617131,-0.2151873473 C,0,0.4937285581,-1.4240442827,-0.208468124 C,0,-0.0742715386,-1.5130954783,1.1854438342 H,0,1.4275164608,3.0195545564,0.6801262537 H,0,-0.9362653364,-0.2240300313,2.6866599485 H,0,-0.6464395251,1.7958212568,1.3277296402 C,0,1.7999402449,2.0835134098,0.2914449875 C,0,2.8295180522,-0.6090949442,-0.6375942665 H,0,0.7931540384,-2.3932147904,-0.6542408152 H,0,-0.1535201138,-2.4800127224,1.6598348502 H,0,3.1467780876,-1.5727092034,-1.012114794 O,0,-2.6869001811,0.2351034675,-0.2190545857 O,0,-0.5353773923,-0.9483090494,-1.1069477144 S,0,-1.3292564863,0.4895619553,-0.6804104627 H,0,3.6212753305,0.127725462,-0.6424870465 H,0,2.8023442059,2.1622254051,-0.1048230281 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4939 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3432 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0838 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5067 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.1046 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.8808 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4854 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.3359 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5301 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.3329 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5078 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.108 calculate D2E/DX2 analytically ! ! R13 R(5,16) 1.4466 calculate D2E/DX2 analytically ! ! R14 R(6,13) 1.0799 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0798 calculate D2E/DX2 analytically ! ! R16 R(10,19) 1.0808 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0814 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.0816 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4563 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.697 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 116.1358 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 118.5909 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 125.2338 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 111.1862 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 113.3623 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 104.3265 calculate D2E/DX2 analytically ! ! A7 A(3,2,9) 113.6192 calculate D2E/DX2 analytically ! ! A8 A(3,2,17) 103.0451 calculate D2E/DX2 analytically ! ! A9 A(9,2,17) 110.3841 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 112.6318 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 122.5185 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 124.8457 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 111.9343 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 125.6478 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 122.4163 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 108.3785 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 114.475 calculate D2E/DX2 analytically ! ! A18 A(4,5,16) 106.1416 calculate D2E/DX2 analytically ! ! A19 A(6,5,12) 114.9652 calculate D2E/DX2 analytically ! ! A20 A(6,5,16) 109.0027 calculate D2E/DX2 analytically ! ! A21 A(12,5,16) 103.2986 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 115.1134 calculate D2E/DX2 analytically ! ! A23 A(1,6,13) 125.7454 calculate D2E/DX2 analytically ! ! A24 A(5,6,13) 119.1182 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 123.6929 calculate D2E/DX2 analytically ! ! A26 A(3,10,19) 123.4292 calculate D2E/DX2 analytically ! ! A27 A(7,10,19) 112.8765 calculate D2E/DX2 analytically ! ! A28 A(4,11,14) 123.4164 calculate D2E/DX2 analytically ! ! A29 A(4,11,18) 123.5851 calculate D2E/DX2 analytically ! ! A30 A(14,11,18) 112.9984 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 117.0874 calculate D2E/DX2 analytically ! ! A32 A(2,17,15) 106.6462 calculate D2E/DX2 analytically ! ! A33 A(2,17,16) 96.6843 calculate D2E/DX2 analytically ! ! A34 A(15,17,16) 111.5745 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -50.6873 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.8558 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,17) 59.729 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) 131.4791 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,9) 2.0222 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,17) -118.1045 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0943 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,13) -178.1348 calculate D2E/DX2 analytically ! ! D9 D(8,1,6,5) 177.7654 calculate D2E/DX2 analytically ! ! D10 D(8,1,6,13) -0.4637 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 45.2133 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,10) -135.4819 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,4) 174.5343 calculate D2E/DX2 analytically ! ! D14 D(9,2,3,10) -6.1609 calculate D2E/DX2 analytically ! ! D15 D(17,2,3,4) -66.0233 calculate D2E/DX2 analytically ! ! D16 D(17,2,3,10) 113.2815 calculate D2E/DX2 analytically ! ! D17 D(1,2,17,15) 57.1788 calculate D2E/DX2 analytically ! ! D18 D(1,2,17,16) -57.7481 calculate D2E/DX2 analytically ! ! D19 D(3,2,17,15) 173.4138 calculate D2E/DX2 analytically ! ! D20 D(3,2,17,16) 58.4868 calculate D2E/DX2 analytically ! ! D21 D(9,2,17,15) -64.9288 calculate D2E/DX2 analytically ! ! D22 D(9,2,17,16) -179.8558 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) 6.2329 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,11) -173.3201 calculate D2E/DX2 analytically ! ! D25 D(10,3,4,5) -173.0528 calculate D2E/DX2 analytically ! ! D26 D(10,3,4,11) 7.3942 calculate D2E/DX2 analytically ! ! D27 D(2,3,10,7) 1.1194 calculate D2E/DX2 analytically ! ! D28 D(2,3,10,19) -179.3344 calculate D2E/DX2 analytically ! ! D29 D(4,3,10,7) -179.6625 calculate D2E/DX2 analytically ! ! D30 D(4,3,10,19) -0.1162 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) -54.2705 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,12) 175.9453 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,16) 62.6885 calculate D2E/DX2 analytically ! ! D34 D(11,4,5,6) 125.2993 calculate D2E/DX2 analytically ! ! D35 D(11,4,5,12) -4.485 calculate D2E/DX2 analytically ! ! D36 D(11,4,5,16) -117.7418 calculate D2E/DX2 analytically ! ! D37 D(3,4,11,14) -179.8868 calculate D2E/DX2 analytically ! ! D38 D(3,4,11,18) 0.0629 calculate D2E/DX2 analytically ! ! D39 D(5,4,11,14) 0.6043 calculate D2E/DX2 analytically ! ! D40 D(5,4,11,18) -179.446 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) 52.3276 calculate D2E/DX2 analytically ! ! D42 D(4,5,6,13) -129.3175 calculate D2E/DX2 analytically ! ! D43 D(12,5,6,1) -178.1604 calculate D2E/DX2 analytically ! ! D44 D(12,5,6,13) 0.1944 calculate D2E/DX2 analytically ! ! D45 D(16,5,6,1) -62.776 calculate D2E/DX2 analytically ! ! D46 D(16,5,6,13) 115.5789 calculate D2E/DX2 analytically ! ! D47 D(4,5,16,17) -63.5585 calculate D2E/DX2 analytically ! ! D48 D(6,5,16,17) 52.9815 calculate D2E/DX2 analytically ! ! D49 D(12,5,16,17) 175.6716 calculate D2E/DX2 analytically ! ! D50 D(5,16,17,2) 3.9228 calculate D2E/DX2 analytically ! ! D51 D(5,16,17,15) -106.9621 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 -0.474024 -0.344722 1.713835 2 6 0 -0.301028 0.861686 0.849904 3 6 0 1.101383 0.944922 0.305371 4 6 0 1.590643 -0.357362 -0.215187 5 6 0 0.493729 -1.424044 -0.208468 6 6 0 -0.074272 -1.513095 1.185444 7 1 0 1.427516 3.019555 0.680126 8 1 0 -0.936265 -0.224030 2.686660 9 1 0 -0.646440 1.795821 1.327730 10 6 0 1.799940 2.083513 0.291445 11 6 0 2.829518 -0.609095 -0.637594 12 1 0 0.793154 -2.393215 -0.654241 13 1 0 -0.153520 -2.480013 1.659835 14 1 0 3.146778 -1.572709 -1.012115 15 8 0 -2.686900 0.235103 -0.219055 16 8 0 -0.535377 -0.948309 -1.106948 17 16 0 -1.329256 0.489562 -0.680410 18 1 0 3.621275 0.127725 -0.642487 19 1 0 2.802344 2.162225 -0.104823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493895 0.000000 3 C 2.475653 1.506719 0.000000 4 C 2.825621 2.489762 1.485362 0.000000 5 C 2.407640 2.641278 2.499055 1.530058 0.000000 6 C 1.343166 2.409064 2.863310 2.463621 1.507828 7 H 4.000346 2.770034 2.133285 3.497393 4.626784 8 H 1.083800 2.226202 3.344995 3.850164 3.444805 9 H 2.181910 1.104643 2.196390 3.467179 3.745320 10 C 3.618070 2.493754 1.335877 2.501670 3.776117 11 C 4.063557 3.765125 2.508108 1.332895 2.510817 12 H 3.377846 3.748875 3.486979 2.230124 1.107998 13 H 2.159885 3.441612 3.890955 3.326178 2.241552 14 H 4.695632 4.613108 3.501126 2.129253 2.776080 15 O 2.994842 2.688431 3.889724 4.318380 3.587378 16 O 2.885289 2.675868 2.873665 2.380004 1.446599 17 S 2.675792 1.880848 2.662165 3.075634 2.684752 18 H 4.748361 4.260328 2.813557 2.131047 3.518225 19 H 4.508535 3.497689 2.131515 2.797985 4.266354 6 7 8 9 10 6 C 0.000000 7 H 4.801628 0.000000 8 H 2.158326 4.487146 0.000000 9 H 3.361034 2.493633 2.451630 0.000000 10 C 4.153011 1.079790 4.306812 2.672345 0.000000 11 C 3.545797 4.107200 5.037863 4.661373 3.028743 12 H 2.216185 5.610795 4.342565 4.852696 4.684980 13 H 1.079933 5.805579 2.599330 4.316946 5.149201 14 H 3.899741 5.187333 5.671959 5.586624 4.108674 15 O 3.443057 5.048774 3.423259 2.998643 4.879443 16 O 2.405548 4.773943 3.882879 3.670183 4.074452 17 S 3.011152 3.981422 3.464220 2.491020 3.643770 18 H 4.437419 3.863232 5.654921 4.987754 2.831006 19 H 4.842282 1.800364 5.240591 3.752408 1.080758 11 12 13 14 15 11 C 0.000000 12 H 2.707423 0.000000 13 H 4.204406 2.501734 0.000000 14 H 1.081421 2.518104 4.342175 0.000000 15 O 5.596313 4.382718 4.161742 6.158647 0.000000 16 O 3.414364 2.014371 3.185438 3.735925 2.611105 17 S 4.301661 3.579904 3.959479 4.939421 1.456295 18 H 1.081577 3.788608 5.133231 1.803677 6.323283 19 H 2.822198 5.009066 5.779405 3.858957 5.818819 16 17 18 19 16 O 0.000000 17 S 1.696953 0.000000 18 H 4.318719 4.963882 0.000000 19 H 4.671195 4.494355 2.258079 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.541118 -0.127376 1.716508 2 6 0 -0.334553 0.960016 0.713197 3 6 0 1.070680 0.939923 0.169951 4 6 0 1.526445 -0.428296 -0.185798 5 6 0 0.401732 -1.457390 -0.055165 6 6 0 -0.171277 -1.361354 1.336230 7 1 0 1.450719 3.035571 0.291334 8 1 0 -1.002004 0.122778 2.664996 9 1 0 -0.656153 1.954013 1.072057 10 6 0 1.799089 2.049832 0.021329 11 6 0 2.759103 -0.761646 -0.567949 12 1 0 0.676372 -2.481054 -0.378191 13 1 0 -0.277005 -2.260961 1.924265 14 1 0 3.051572 -1.771588 -0.820835 15 8 0 -2.733944 0.270149 -0.284134 16 8 0 -0.612608 -1.067985 -1.010219 17 16 0 -1.369111 0.431232 -0.765879 18 1 0 3.570051 -0.051705 -0.658256 19 1 0 2.804032 2.053678 -0.376304 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651817 0.9800490 0.8638627 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.022563919961 -0.240706123198 3.243729717145 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -0.632213780207 1.814167814311 1.347747919079 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 2.023292143060 1.776196330512 0.321160649776 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 2.884562605612 -0.809362026237 -0.351107442808 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 0.759163541945 -2.754068158424 -0.104247413104 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 -0.323667317293 -2.572586910580 2.525109490393 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 2.741461404765 5.736396991154 0.550541103868 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 -1.893512320004 0.232016311524 5.036113080985 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 -1.239950269190 3.692548930208 2.025893890363 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 3.399786252208 3.873620333093 0.040306861734 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 5.213948920534 -1.439303137312 -1.073268750664 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 1.278157807263 -4.688512658880 -0.714676999310 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 -0.523463693209 -4.272597882769 3.636334211981 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 5.766635099376 -3.347817072886 -1.551152515271 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 -5.166405043581 0.510508538577 -0.536934858815 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 O16 Shell 16 SP 6 bf 43 - 46 -1.157661328870 -2.018199724387 -1.909036623132 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 S17 Shell 17 SPD 6 bf 47 - 55 -2.587244944325 0.814910332439 -1.447302037720 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 H18 Shell 18 S 6 bf 56 - 56 6.746417926363 -0.097708784687 -1.243923371634 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 5.298853458064 3.880889600813 -0.711111131186 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 351.2264855270 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Xylylene + SO2\Inside diene\exo\product_exo_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340880980073E-01 A.U. after 2 cycles NFock= 1 Conv=0.72D-09 -V/T= 0.9990 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=2.43D-01 Max=2.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.02D-02 Max=7.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.50D-02 Max=1.20D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.13D-03 Max=3.15D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.01D-03 Max=6.98D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.05D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.28D-05 Max=6.15D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.66D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=7.28D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=1.15D-06 Max=8.29D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.92D-07 Max=1.67D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=5.09D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.34D-09 Max=4.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 94.30 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 -- -1.17486 -1.11397 -1.04103 -1.01047 -0.99285 Alpha occ. eigenvalues -- -0.90435 -0.86733 -0.80177 -0.78429 -0.71285 Alpha occ. eigenvalues -- -0.64621 -0.64048 -0.61298 -0.60075 -0.56066 Alpha occ. eigenvalues -- -0.54966 -0.53121 -0.52523 -0.50995 -0.48439 Alpha occ. eigenvalues -- -0.47774 -0.47413 -0.45597 -0.43657 -0.41083 Alpha occ. eigenvalues -- -0.40025 -0.38628 -0.36634 -0.32435 Alpha virt. eigenvalues -- -0.01176 -0.00284 0.01384 0.03073 0.04616 Alpha virt. eigenvalues -- 0.05558 0.11177 0.11456 0.12667 0.13098 Alpha virt. eigenvalues -- 0.13533 0.14639 0.18445 0.18838 0.19456 Alpha virt. eigenvalues -- 0.19811 0.20262 0.20497 0.20581 0.20899 Alpha virt. eigenvalues -- 0.21125 0.21382 0.21589 0.21767 0.22626 Alpha virt. eigenvalues -- 0.22679 0.23119 0.26575 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17486 -1.11397 -1.04103 -1.01047 -0.99285 1 1 C 1S 0.21975 -0.17915 -0.07511 0.44145 -0.09917 2 1PX 0.02100 -0.05278 -0.02047 0.02673 -0.01939 3 1PY -0.00467 0.03895 -0.05324 -0.04921 0.12495 4 1PZ -0.10013 0.05906 0.01432 -0.05544 -0.00808 5 2 C 1S 0.28231 -0.14383 -0.20817 0.25189 0.20642 6 1PX -0.01906 -0.09729 -0.08572 -0.03626 0.06454 7 1PY -0.08809 0.05442 -0.02947 -0.08458 0.06841 8 1PZ -0.04886 -0.01657 0.00569 0.09621 -0.06262 9 3 C 1S 0.18040 -0.25088 -0.39757 -0.11033 0.27666 10 1PX -0.06385 0.00892 -0.05182 -0.14817 -0.02925 11 1PY -0.04677 0.06064 -0.05814 0.01208 0.18085 12 1PZ 0.00785 0.00086 0.00244 0.08057 0.01137 13 4 C 1S 0.15921 -0.29671 -0.21364 -0.32525 -0.26884 14 1PX -0.07403 0.06128 -0.08509 -0.13130 -0.07639 15 1PY 0.00923 0.00194 -0.11432 0.01265 0.17314 16 1PZ 0.01950 -0.01737 -0.01840 0.06989 0.02000 17 5 C 1S 0.22272 -0.32568 0.17612 -0.07226 -0.27410 18 1PX -0.05909 0.01478 -0.15980 -0.05484 -0.11657 19 1PY 0.08890 -0.08000 0.00114 -0.02285 0.02591 20 1PZ 0.00387 0.00122 -0.10524 0.16043 -0.10202 21 6 C 1S 0.19182 -0.22663 0.03509 0.32564 -0.27034 22 1PX -0.00322 -0.02632 -0.00756 -0.05053 -0.03510 23 1PY 0.08143 -0.06161 -0.03510 0.13572 -0.00523 24 1PZ -0.05929 0.06793 -0.05443 0.06005 0.03379 25 7 H 1S 0.01854 -0.03358 -0.11813 -0.04128 0.13780 26 8 H 1S 0.05921 -0.04573 -0.03109 0.16770 -0.03098 27 9 H 1S 0.08822 -0.03354 -0.09779 0.09582 0.10454 28 10 C 1S 0.05280 -0.11033 -0.32605 -0.15180 0.31600 29 1PX -0.02878 0.03201 0.06469 -0.01052 -0.08161 30 1PY -0.03308 0.05993 0.10816 0.05682 -0.05425 31 1PZ 0.00519 -0.00542 -0.01445 0.01592 0.01914 32 11 C 1S 0.04093 -0.13488 -0.18221 -0.35923 -0.30150 33 1PX -0.03465 0.07585 0.05063 0.09909 0.09131 34 1PY 0.00746 -0.01701 -0.05137 -0.03617 0.02266 35 1PZ 0.00994 -0.02300 -0.02730 -0.02400 -0.02802 36 12 H 1S 0.05725 -0.10946 0.06966 -0.05328 -0.13528 37 13 H 1S 0.04646 -0.06482 0.01620 0.11330 -0.11173 38 14 H 1S 0.01300 -0.04653 -0.05218 -0.13492 -0.13525 39 15 O 1S 0.39404 0.49877 -0.10820 -0.10960 -0.21250 40 1PX 0.22868 0.20497 -0.02712 -0.02811 -0.02795 41 1PY 0.01127 0.02737 -0.02795 0.00669 -0.01512 42 1PZ -0.05399 -0.07619 0.00413 0.02952 0.01724 43 16 O 1S 0.30179 -0.20407 0.59898 -0.29475 0.33258 44 1PX 0.00402 -0.12759 0.06046 -0.04014 -0.06341 45 1PY 0.10049 0.02792 0.02208 -0.01398 0.10100 46 1PZ 0.11697 -0.09064 0.11236 -0.01401 -0.01495 47 17 S 1S 0.52269 0.27362 0.01954 -0.04698 0.11103 48 1PX -0.08337 -0.28343 0.07701 0.04394 0.16378 49 1PY -0.10777 -0.00364 -0.14173 0.07034 -0.05687 50 1PZ 0.16693 0.05746 -0.05581 0.06087 -0.00884 51 1D 0 -0.02315 -0.02161 -0.00836 0.01753 -0.00102 52 1D+1 -0.01771 -0.03897 -0.00027 0.01642 0.01567 53 1D-1 0.00383 0.00044 -0.00074 0.00051 0.01259 54 1D+2 0.03955 0.04547 -0.02102 -0.00596 -0.02506 55 1D-2 -0.00323 0.01223 -0.02175 0.00748 -0.01317 56 18 H 1S 0.01162 -0.04425 -0.08567 -0.14375 -0.09396 57 19 H 1S 0.01404 -0.03964 -0.12365 -0.08246 0.10196 6 7 8 9 10 O O O O O Eigenvalues -- -0.90435 -0.86733 -0.80177 -0.78429 -0.71285 1 1 C 1S -0.10872 0.31954 -0.17901 0.16358 -0.22790 2 1PX 0.03159 -0.02414 0.05198 0.03121 0.09242 3 1PY -0.16086 -0.17518 -0.23447 -0.00460 -0.12047 4 1PZ 0.02983 0.09919 -0.03039 0.06473 -0.08703 5 2 C 1S -0.27641 -0.22369 -0.27463 -0.11328 0.12885 6 1PX 0.08633 -0.05706 0.04161 0.16736 0.20625 7 1PY 0.04263 -0.05868 -0.09531 -0.10488 0.14104 8 1PZ -0.00690 0.11278 -0.21484 0.10646 -0.12243 9 3 C 1S 0.11744 -0.10163 0.10410 0.23470 0.22379 10 1PX 0.14670 0.18740 0.07824 0.05657 -0.16082 11 1PY 0.16510 0.12673 -0.14462 -0.24241 0.06175 12 1PZ -0.02592 -0.02685 -0.09043 -0.00997 0.07154 13 4 C 1S -0.12499 -0.10442 0.13871 0.22596 -0.20157 14 1PX -0.15767 0.24772 -0.08041 -0.08796 0.09505 15 1PY 0.01068 0.03840 0.12877 0.22684 0.13853 16 1PZ 0.05335 -0.05070 0.06762 0.05687 0.02937 17 5 C 1S 0.29279 -0.28844 -0.08205 -0.18978 -0.09896 18 1PX -0.07887 -0.10307 0.06627 0.00961 -0.18830 19 1PY -0.08122 -0.01624 0.10076 0.16921 -0.10952 20 1PZ 0.05293 0.04191 0.22029 -0.08914 0.13363 21 6 C 1S 0.24732 0.24702 0.21679 -0.10061 0.25162 22 1PX 0.04012 -0.11783 0.02916 -0.04022 0.01297 23 1PY -0.09005 0.10016 -0.04761 0.15608 -0.19328 24 1PZ -0.07409 0.19262 0.01257 0.11008 0.00825 25 7 H 1S 0.16833 0.10819 -0.07555 -0.18208 -0.15610 26 8 H 1S -0.06128 0.17648 -0.14310 0.09847 -0.19451 27 9 H 1S -0.11353 -0.09675 -0.22216 -0.11536 0.07220 28 10 C 1S 0.37972 0.24374 -0.05581 -0.21316 -0.22149 29 1PX -0.01246 0.06670 0.01653 -0.02791 -0.19161 30 1PY -0.01921 0.01918 -0.07794 -0.16696 -0.16841 31 1PZ 0.00499 -0.01473 -0.02986 0.00416 0.05563 32 11 C 1S -0.31401 0.27795 -0.15250 -0.18027 0.19338 33 1PX 0.02444 0.06895 -0.06561 -0.11171 0.22108 34 1PY -0.00471 0.03311 0.06334 0.10641 -0.00405 35 1PZ -0.00507 -0.01059 0.03675 0.04610 -0.04612 36 12 H 1S 0.14705 -0.13479 -0.11552 -0.16333 -0.03239 37 13 H 1S 0.12950 0.13165 0.12290 -0.08541 0.21844 38 14 H 1S -0.13681 0.12210 -0.12063 -0.16561 0.14046 39 15 O 1S 0.27959 0.00281 -0.28155 0.32029 0.14415 40 1PX -0.01297 -0.00863 0.08991 -0.11358 -0.08424 41 1PY 0.00528 -0.03294 -0.03129 -0.02777 -0.00531 42 1PZ 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1.03199 25 7 H 1S 0.83819 26 8 H 1S 0.84560 27 9 H 1S 0.81849 28 10 C 1S 1.12111 29 1PX 1.11305 30 1PY 1.07411 31 1PZ 1.07628 32 11 C 1S 1.12098 33 1PX 1.04353 34 1PY 1.14181 35 1PZ 1.01453 36 12 H 1S 0.85071 37 13 H 1S 0.83068 38 14 H 1S 0.84101 39 15 O 1S 1.88290 40 1PX 1.34887 41 1PY 1.68104 42 1PZ 1.74679 43 16 O 1S 1.87966 44 1PX 1.57570 45 1PY 1.55202 46 1PZ 1.56532 47 17 S 1S 1.85309 48 1PX 0.73960 49 1PY 0.81735 50 1PZ 1.03851 51 1D 0 0.04855 52 1D+1 0.09433 53 1D-1 0.02514 54 1D+2 0.08312 55 1D-2 0.11280 56 18 H 1S 0.84058 57 19 H 1S 0.83486 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.062008 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.422855 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.909697 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.047431 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.838369 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.269315 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 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 0.838194 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.845601 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.818491 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.384550 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.320848 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850706 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 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 0.830683 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841006 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.659602 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.572709 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.812493 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840579 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 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.834863 Mulliken charges: 1 1 C -0.062008 2 C -0.422855 3 C 0.090303 4 C -0.047431 5 C 0.161631 6 C -0.269315 7 H 0.161806 8 H 0.154399 9 H 0.181509 10 C -0.384550 11 C -0.320848 12 H 0.149294 13 H 0.169317 14 H 0.158994 15 O -0.659602 16 O -0.572709 17 S 1.187507 18 H 0.159421 19 H 0.165137 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.092391 2 C -0.241346 3 C 0.090303 4 C -0.047431 5 C 0.310925 6 C -0.099998 10 C -0.057606 11 C -0.002433 15 O -0.659602 16 O -0.572709 17 S 1.187507 APT charges: 1 1 C 0.005142 2 C -0.587319 3 C 0.227688 4 C -0.057781 5 C 0.368123 6 C -0.387701 7 H 0.210540 8 H 0.172483 9 H 0.174033 10 C -0.514757 11 C -0.411255 12 H 0.105456 13 H 0.204253 14 H 0.206537 15 O -0.775104 16 O -0.777550 17 S 1.476253 18 H 0.174688 19 H 0.186285 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.177626 2 C -0.413285 3 C 0.227688 4 C -0.057781 5 C 0.473579 6 C -0.183448 10 C -0.117933 11 C -0.030031 15 O -0.775104 16 O -0.777550 17 S 1.476253 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6559 Y= 1.1140 Z= 0.5409 Tot= 3.8599 N-N= 3.512264855270D+02 E-N=-6.304227929413D+02 KE=-3.450288731473D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.174856 -0.999029 2 O -1.113966 -0.984345 3 O -1.041030 -0.953598 4 O -1.010465 -0.991924 5 O -0.992851 -0.953047 6 O -0.904349 -0.877157 7 O -0.867331 -0.847393 8 O -0.801769 -0.733987 9 O -0.784294 -0.744229 10 O -0.712849 -0.711307 11 O -0.646213 -0.615958 12 O -0.640480 -0.560244 13 O -0.612982 -0.600421 14 O -0.600750 -0.537655 15 O -0.560658 -0.515118 16 O -0.549656 -0.451266 17 O -0.531213 -0.498858 18 O -0.525232 -0.499923 19 O -0.509948 -0.482498 20 O -0.484391 -0.402299 21 O -0.477744 -0.417371 22 O -0.474129 -0.393865 23 O -0.455969 -0.424271 24 O -0.436567 -0.417051 25 O -0.410826 -0.334182 26 O -0.400246 -0.294450 27 O -0.386285 -0.372266 28 O -0.366338 -0.359594 29 O -0.324347 -0.278140 30 V -0.011763 -0.278022 31 V -0.002843 -0.160251 32 V 0.013843 -0.209516 33 V 0.030733 -0.194077 34 V 0.046162 -0.141402 35 V 0.055584 -0.241853 36 V 0.111772 -0.209995 37 V 0.114562 -0.160628 38 V 0.126667 -0.216766 39 V 0.130980 -0.218812 40 V 0.135331 -0.214662 41 V 0.146385 -0.230464 42 V 0.184453 -0.243433 43 V 0.188382 -0.243538 44 V 0.194562 -0.178989 45 V 0.198108 -0.200294 46 V 0.202617 -0.147600 47 V 0.204973 -0.166129 48 V 0.205812 -0.227464 49 V 0.208989 -0.166507 50 V 0.211252 -0.218998 51 V 0.213821 -0.220637 52 V 0.215892 -0.261278 53 V 0.217665 -0.247170 54 V 0.226260 -0.246476 55 V 0.226790 -0.129243 56 V 0.231190 -0.117567 57 V 0.265751 -0.035419 Total kinetic energy from orbitals=-3.450288731473D+01 Exact polarizability: 118.140 -7.060 107.593 -5.891 8.024 57.159 Approx polarizability: 88.057 -8.803 85.171 -7.798 8.351 44.199 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.6217 -0.2300 -0.1785 0.6649 0.9584 1.2872 Low frequencies --- 61.5195 114.7517 173.0966 Diagonal vibrational polarizability: 21.1069544 26.0208415 22.2791415 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 -- 61.5195 114.7517 173.0966 Red. masses -- 3.9445 6.6752 5.4262 Frc consts -- 0.0088 0.0518 0.0958 IR Inten -- 0.3074 3.4164 5.5004 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 0.02 -0.03 0.16 -0.10 0.13 -0.01 -0.06 2 6 -0.02 0.02 -0.03 0.02 0.11 -0.15 -0.02 -0.03 -0.12 3 6 0.01 0.01 0.05 0.07 0.02 -0.03 -0.01 0.02 -0.09 4 6 -0.03 0.02 -0.04 0.02 0.00 -0.01 0.01 0.03 -0.10 5 6 0.01 -0.01 0.09 -0.03 0.06 -0.05 0.03 0.00 -0.10 6 6 0.02 0.06 0.09 -0.09 0.13 -0.07 0.20 0.00 -0.03 7 1 0.11 -0.03 0.34 0.28 -0.03 0.22 0.06 -0.02 0.28 8 1 -0.04 0.11 0.00 -0.03 0.21 -0.12 0.20 0.01 -0.03 9 1 -0.05 0.03 -0.10 0.04 0.14 -0.22 -0.06 -0.03 -0.14 10 6 0.09 -0.01 0.26 0.22 -0.05 0.19 0.06 0.01 0.18 11 6 -0.10 0.06 -0.30 0.02 -0.08 0.06 0.10 0.02 0.21 12 1 0.03 -0.02 0.16 -0.07 0.03 0.00 0.06 0.01 -0.12 13 1 0.04 0.09 0.14 -0.15 0.15 -0.05 0.35 0.03 0.03 14 1 -0.13 0.07 -0.38 -0.03 -0.10 0.09 0.17 0.02 0.30 15 8 0.00 0.02 -0.10 0.01 -0.31 0.26 -0.10 0.25 0.05 16 8 -0.02 -0.10 0.09 0.06 0.10 -0.13 -0.15 -0.12 0.05 17 16 0.03 -0.05 -0.04 -0.11 -0.03 -0.02 -0.10 -0.08 -0.04 18 1 -0.13 0.08 -0.45 0.06 -0.12 0.08 0.12 0.03 0.37 19 1 0.13 -0.02 0.36 0.28 -0.13 0.36 0.11 0.03 0.30 4 5 6 A A A Frequencies -- 217.1312 288.5258 300.3965 Red. masses -- 6.8225 8.0465 3.0534 Frc consts -- 0.1895 0.3947 0.1623 IR Inten -- 19.7620 10.7119 2.0119 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 -0.03 -0.11 -0.08 -0.02 -0.02 -0.06 -0.02 -0.03 2 6 0.00 -0.02 -0.06 -0.03 -0.04 -0.03 0.03 0.03 0.04 3 6 0.01 -0.01 0.04 0.02 -0.11 0.03 0.00 0.02 0.01 4 6 0.04 0.00 0.07 0.18 -0.08 0.10 -0.04 0.01 -0.02 5 6 0.07 -0.04 0.06 0.14 0.01 0.09 -0.01 -0.01 -0.03 6 6 -0.18 -0.04 -0.05 0.07 0.00 0.06 -0.08 -0.02 -0.05 7 1 -0.13 0.03 -0.12 0.20 -0.11 -0.26 0.41 -0.03 -0.10 8 1 -0.47 -0.04 -0.23 -0.22 -0.03 -0.08 -0.15 -0.06 -0.07 9 1 -0.05 -0.02 -0.10 0.08 -0.01 -0.03 0.05 0.03 0.06 10 6 -0.06 0.03 -0.05 0.12 -0.19 -0.07 0.19 -0.11 -0.08 11 6 0.03 0.10 -0.08 0.16 0.06 -0.11 0.04 0.25 0.04 12 1 0.13 -0.03 0.10 0.01 0.00 0.02 0.04 0.00 -0.03 13 1 -0.36 -0.05 -0.10 0.13 0.01 0.10 -0.20 -0.04 -0.10 14 1 0.09 0.13 -0.13 0.23 0.10 -0.16 0.27 0.33 -0.01 15 8 0.11 0.29 0.34 -0.29 0.11 -0.15 0.01 -0.05 -0.02 16 8 0.13 -0.05 -0.05 0.23 0.23 0.03 -0.12 -0.09 0.07 17 16 0.03 -0.13 -0.05 -0.20 -0.03 0.06 0.02 0.01 0.03 18 1 -0.04 0.17 -0.15 0.06 0.16 -0.22 -0.09 0.42 0.16 19 1 -0.06 0.07 -0.04 0.15 -0.35 0.01 0.16 -0.34 -0.16 7 8 9 A A A Frequencies -- 349.0634 362.3154 394.3631 Red. masses -- 3.9286 4.6306 2.7057 Frc consts -- 0.2820 0.3582 0.2479 IR Inten -- 8.4719 12.1472 5.3242 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.06 0.16 0.05 0.00 0.00 -0.07 -0.08 -0.02 2 6 -0.04 0.00 0.05 0.11 0.04 0.08 -0.08 0.01 0.04 3 6 -0.07 0.00 0.03 0.11 0.16 0.03 -0.06 0.11 0.10 4 6 -0.11 -0.02 0.05 0.02 0.13 0.01 -0.06 0.12 0.06 5 6 -0.10 -0.04 0.00 0.05 0.07 -0.03 0.03 0.05 -0.02 6 6 -0.06 0.02 0.02 -0.17 -0.02 -0.13 0.16 -0.03 0.03 7 1 0.16 -0.03 -0.05 0.14 0.17 -0.01 0.37 0.09 -0.20 8 1 0.63 0.12 0.34 0.04 -0.04 0.01 -0.18 -0.16 -0.06 9 1 -0.14 -0.01 -0.04 0.05 0.03 0.05 -0.18 -0.04 0.08 10 6 0.04 -0.08 -0.02 0.11 0.16 -0.02 0.12 -0.03 -0.07 11 6 -0.09 0.12 0.03 -0.05 -0.11 0.00 -0.13 -0.07 0.02 12 1 -0.09 -0.05 0.06 0.21 0.10 0.00 0.09 0.08 -0.08 13 1 -0.05 0.02 0.03 -0.51 -0.10 -0.30 0.42 -0.02 0.08 14 1 0.03 0.17 -0.01 -0.29 -0.20 0.01 -0.37 -0.13 -0.05 15 8 0.00 0.08 0.00 -0.12 0.04 -0.12 0.03 0.00 0.04 16 8 0.12 0.04 -0.20 0.00 -0.07 -0.02 0.02 0.01 -0.01 17 16 0.01 -0.09 -0.03 -0.02 -0.14 0.11 0.00 -0.02 -0.05 18 1 -0.18 0.23 0.05 0.12 -0.32 -0.04 0.03 -0.26 0.04 19 1 0.04 -0.22 -0.03 0.08 0.15 -0.10 0.11 -0.33 -0.13 10 11 12 A A A Frequencies -- 445.7069 470.3732 529.7507 Red. masses -- 3.3157 3.8525 3.1601 Frc consts -- 0.3881 0.5022 0.5225 IR Inten -- 15.1679 4.3070 20.8776 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.01 -0.01 -0.12 0.12 0.05 -0.03 -0.01 0.18 2 6 0.04 -0.03 -0.06 -0.03 0.08 0.09 0.05 -0.09 0.12 3 6 0.14 -0.01 0.21 0.01 -0.11 0.17 0.03 -0.02 0.05 4 6 0.08 -0.03 0.21 0.05 -0.04 -0.05 0.07 0.04 -0.13 5 6 -0.03 0.02 -0.02 -0.02 0.04 -0.14 0.00 0.14 0.04 6 6 -0.02 -0.04 -0.02 0.09 0.22 -0.07 -0.05 0.02 0.05 7 1 -0.24 0.09 -0.48 -0.13 -0.08 -0.06 0.23 -0.08 0.51 8 1 0.28 0.06 0.05 -0.21 0.01 0.03 -0.05 -0.03 0.17 9 1 -0.02 -0.04 -0.09 0.01 0.14 -0.06 0.01 -0.08 0.05 10 6 0.00 0.05 -0.04 -0.08 -0.08 -0.01 0.01 -0.02 -0.01 11 6 0.02 0.03 -0.04 0.07 -0.02 -0.02 0.10 -0.02 -0.01 12 1 -0.03 0.04 -0.11 -0.05 -0.01 0.01 -0.05 0.12 0.04 13 1 -0.06 -0.05 -0.04 0.32 0.22 -0.01 -0.16 -0.07 -0.12 14 1 -0.08 0.12 -0.53 -0.02 0.06 -0.48 0.09 -0.04 0.06 15 8 -0.02 -0.03 0.02 -0.01 0.02 -0.03 0.01 -0.02 0.03 16 8 -0.12 -0.03 0.04 -0.05 -0.08 -0.13 -0.06 0.05 0.03 17 16 -0.06 0.02 -0.10 0.04 -0.06 0.08 -0.05 -0.03 -0.14 18 1 0.06 0.01 0.21 0.18 -0.08 0.47 0.15 -0.06 0.02 19 1 0.08 0.09 0.19 -0.13 -0.04 -0.13 -0.21 0.04 -0.58 13 14 15 A A A Frequencies -- 560.0042 609.5824 615.3926 Red. masses -- 2.6953 2.2199 1.6003 Frc consts -- 0.4980 0.4860 0.3571 IR Inten -- 8.0562 10.6986 7.2854 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 -0.07 -0.09 -0.03 0.12 0.02 0.02 -0.04 2 6 0.15 -0.02 -0.01 0.03 -0.12 0.01 -0.01 0.06 0.01 3 6 0.16 0.02 0.03 0.05 0.02 -0.03 0.01 -0.02 0.10 4 6 -0.10 -0.06 0.01 0.04 0.02 -0.01 0.03 -0.02 0.10 5 6 -0.11 -0.07 0.03 -0.07 0.09 0.00 0.03 -0.04 -0.03 6 6 0.07 -0.03 0.10 0.00 0.02 0.07 0.03 0.03 -0.06 7 1 0.00 0.01 0.34 -0.14 0.09 -0.45 0.11 -0.05 0.29 8 1 -0.27 0.02 -0.17 -0.12 0.02 0.08 0.09 -0.02 0.00 9 1 0.17 -0.01 -0.02 0.05 -0.10 0.01 -0.02 0.06 0.00 10 6 0.05 0.11 -0.01 0.05 0.04 -0.01 -0.02 -0.01 0.00 11 6 -0.08 0.05 0.03 0.04 0.01 -0.01 0.00 -0.01 -0.01 12 1 -0.19 -0.08 0.00 0.00 0.07 0.11 0.07 -0.03 -0.02 13 1 0.32 0.04 0.26 0.22 -0.02 0.06 0.06 0.05 -0.01 14 1 0.08 0.13 -0.07 0.15 -0.06 0.38 0.11 -0.10 0.48 15 8 -0.03 0.00 -0.03 -0.02 0.00 0.00 -0.02 0.00 0.01 16 8 0.00 0.06 -0.08 -0.03 -0.10 -0.14 0.00 -0.09 -0.03 17 16 -0.01 -0.04 0.01 -0.01 0.03 0.01 -0.02 0.04 0.00 18 1 -0.18 0.19 0.17 -0.05 0.07 -0.40 -0.15 0.08 -0.60 19 1 -0.10 0.37 -0.36 0.23 0.00 0.44 -0.17 0.03 -0.39 16 17 18 A A A Frequencies -- 629.4944 699.5866 752.8090 Red. masses -- 2.6791 3.4280 4.6442 Frc consts -- 0.6255 0.9885 1.5507 IR Inten -- 58.3098 41.8992 4.2595 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 0.04 0.02 0.01 0.00 0.00 0.05 2 6 0.04 0.06 0.08 0.13 0.15 0.23 0.06 0.07 0.15 3 6 0.00 -0.02 0.04 0.01 -0.02 0.02 -0.12 0.04 -0.34 4 6 -0.01 -0.03 0.01 -0.09 -0.03 -0.12 0.11 -0.07 0.35 5 6 -0.03 0.02 -0.04 0.08 -0.11 0.03 -0.02 0.03 -0.02 6 6 0.04 0.03 -0.06 0.06 0.02 -0.02 0.05 0.03 -0.02 7 1 -0.19 0.02 -0.32 -0.24 0.02 -0.33 0.10 -0.07 0.41 8 1 -0.11 -0.09 -0.04 -0.31 -0.21 -0.08 -0.31 -0.19 -0.05 9 1 0.02 0.06 0.02 0.25 0.12 0.34 0.19 0.05 0.26 10 6 -0.02 -0.02 0.00 -0.01 0.00 0.01 0.02 0.00 0.03 11 6 -0.01 0.00 0.00 -0.05 -0.01 0.02 0.02 0.00 -0.03 12 1 -0.20 0.04 -0.24 0.10 -0.14 0.12 -0.05 0.05 -0.11 13 1 0.02 0.02 -0.07 -0.27 0.02 -0.08 0.09 0.00 -0.06 14 1 0.17 -0.06 0.47 0.03 0.01 0.05 -0.09 0.07 -0.45 15 8 0.05 -0.01 -0.02 -0.04 -0.01 0.02 0.01 0.00 0.00 16 8 -0.12 0.19 0.08 0.09 -0.09 0.00 -0.08 -0.03 -0.07 17 16 0.04 -0.12 -0.02 -0.08 0.04 -0.10 -0.01 -0.02 -0.03 18 1 -0.17 0.13 -0.46 -0.08 0.04 0.14 0.02 0.00 -0.01 19 1 0.10 -0.02 0.32 0.12 0.04 0.37 0.03 0.07 0.06 19 20 21 A A A Frequencies -- 819.6466 841.1118 860.3335 Red. masses -- 2.2645 3.9867 1.9116 Frc consts -- 0.8964 1.6618 0.8337 IR Inten -- 11.3631 4.8998 7.3608 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.03 0.07 0.15 0.00 -0.19 -0.04 -0.02 -0.06 2 6 0.06 -0.13 -0.10 0.04 0.13 0.01 0.09 0.03 0.02 3 6 0.02 -0.08 0.00 -0.07 -0.04 0.06 0.02 -0.10 -0.03 4 6 -0.07 0.04 0.06 0.06 0.07 -0.04 -0.03 0.08 0.01 5 6 0.08 0.08 -0.02 -0.08 0.13 0.11 0.01 0.13 0.01 6 6 0.11 0.07 -0.01 0.03 -0.16 0.21 -0.08 -0.03 -0.03 7 1 -0.16 -0.15 0.08 0.03 -0.03 -0.04 -0.30 -0.22 0.07 8 1 -0.48 0.01 -0.20 -0.31 0.09 -0.41 0.39 0.10 0.11 9 1 0.07 -0.07 -0.23 0.04 0.11 0.09 0.34 0.06 0.12 10 6 -0.02 -0.08 0.00 -0.09 -0.08 0.03 -0.01 -0.11 -0.01 11 6 -0.12 0.04 0.04 0.09 0.03 -0.02 -0.06 0.06 0.03 12 1 0.14 0.10 -0.04 -0.03 0.15 0.08 0.22 0.17 0.02 13 1 -0.51 -0.09 -0.37 -0.43 -0.12 0.16 0.51 0.01 0.13 14 1 -0.21 0.01 0.07 -0.11 -0.06 0.05 -0.27 -0.02 0.07 15 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 16 8 0.00 0.00 0.00 -0.08 -0.01 -0.15 0.03 -0.02 0.03 17 16 0.00 0.01 0.01 0.01 -0.02 0.02 -0.01 -0.01 -0.01 18 1 -0.13 0.03 -0.01 0.24 -0.17 -0.07 0.05 -0.08 -0.02 19 1 -0.04 0.05 -0.02 -0.10 -0.27 -0.03 -0.01 0.15 0.05 22 23 24 A A A Frequencies -- 930.1073 947.8029 965.3816 Red. masses -- 1.7852 1.5816 1.5880 Frc consts -- 0.9099 0.8371 0.8720 IR Inten -- 7.6674 4.3798 1.9363 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.03 -0.04 -0.02 0.01 -0.14 -0.01 -0.06 2 6 -0.07 0.07 0.00 -0.11 0.06 0.02 0.06 -0.03 0.01 3 6 0.02 0.00 0.00 0.04 0.00 -0.01 -0.01 0.00 -0.01 4 6 -0.02 -0.05 0.00 0.01 0.01 0.00 0.00 0.00 0.01 5 6 0.00 0.17 0.03 0.00 -0.05 0.01 0.03 -0.02 0.01 6 6 0.04 -0.03 0.02 0.05 -0.01 0.04 0.12 0.03 0.05 7 1 -0.13 -0.07 0.05 -0.42 -0.24 0.13 0.17 0.10 -0.06 8 1 0.16 -0.06 0.06 0.14 -0.09 0.12 0.64 0.18 0.26 9 1 -0.13 0.03 0.03 -0.25 0.02 -0.04 0.26 0.00 0.12 10 6 0.04 -0.01 -0.02 0.12 -0.05 -0.05 -0.04 0.03 0.02 11 6 -0.04 -0.13 -0.01 0.03 0.06 0.00 -0.01 0.01 0.01 12 1 0.13 0.16 0.07 -0.08 -0.06 -0.02 -0.02 -0.02 -0.01 13 1 -0.10 -0.16 -0.21 -0.30 -0.04 -0.06 -0.49 -0.03 -0.16 14 1 0.55 0.12 -0.12 -0.24 -0.06 0.06 -0.04 0.00 -0.01 15 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 16 8 0.02 -0.02 0.00 -0.02 0.01 -0.03 -0.03 0.01 -0.03 17 16 0.01 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 18 1 -0.42 0.40 0.18 0.20 -0.18 -0.08 0.00 -0.01 -0.01 19 1 0.03 0.19 0.00 0.10 0.57 0.03 -0.03 -0.22 -0.01 25 26 27 A A A Frequencies -- 1027.2301 1030.3092 1041.7787 Red. masses -- 3.5217 1.3596 1.3570 Frc consts -- 2.1894 0.8503 0.8677 IR Inten -- 105.1031 35.1284 108.4672 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 2 6 0.02 -0.07 0.04 0.01 0.00 0.01 -0.01 0.00 -0.01 3 6 -0.03 0.01 0.00 0.02 -0.01 0.05 0.00 0.00 -0.01 4 6 -0.01 0.05 -0.01 -0.01 0.00 -0.02 -0.01 0.00 -0.05 5 6 0.29 -0.11 0.15 0.01 0.00 0.00 -0.02 0.01 0.01 6 6 -0.07 0.00 -0.02 0.00 -0.01 0.00 0.01 0.01 -0.01 7 1 -0.14 -0.06 -0.06 0.24 -0.08 0.60 -0.07 0.03 -0.19 8 1 0.09 0.07 0.03 0.02 0.00 0.01 -0.01 -0.04 -0.01 9 1 -0.17 -0.07 -0.10 -0.06 0.02 -0.10 0.03 -0.02 0.08 10 6 0.03 -0.03 0.01 -0.06 0.02 -0.15 0.02 0.00 0.04 11 6 -0.03 -0.07 0.02 0.01 -0.01 0.05 0.04 -0.02 0.15 12 1 0.52 0.07 -0.03 0.02 0.00 0.00 -0.06 -0.03 0.11 13 1 0.13 0.27 0.45 0.01 0.00 0.01 0.00 -0.01 -0.04 14 1 0.18 0.06 -0.15 -0.05 0.04 -0.20 -0.19 0.10 -0.62 15 8 -0.03 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.18 0.08 -0.15 0.00 0.00 0.00 0.01 0.00 0.01 17 16 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.20 0.16 0.04 -0.06 0.04 -0.20 -0.15 0.10 -0.63 19 1 -0.01 0.11 -0.05 0.24 -0.09 0.61 -0.07 0.03 -0.19 28 29 30 A A A Frequencies -- 1069.4482 1076.7640 1086.2638 Red. masses -- 1.7458 4.2550 1.6085 Frc consts -- 1.1764 2.9066 1.1182 IR Inten -- 36.4399 180.4191 53.6653 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.09 0.03 0.04 -0.02 0.02 0.03 -0.01 2 6 -0.03 -0.08 0.00 -0.06 -0.07 -0.02 -0.06 -0.05 -0.02 3 6 0.01 0.00 0.01 -0.03 0.03 0.04 -0.01 0.02 0.03 4 6 0.00 -0.02 0.01 0.02 0.03 0.00 0.01 0.03 0.00 5 6 -0.03 0.05 0.14 0.00 -0.04 -0.06 -0.01 -0.01 -0.07 6 6 0.03 0.07 -0.13 -0.01 0.03 0.03 -0.02 0.03 0.03 7 1 0.02 -0.01 0.06 -0.10 -0.08 0.10 -0.05 -0.05 0.08 8 1 0.05 -0.33 0.00 -0.09 0.20 -0.11 -0.07 0.27 -0.12 9 1 -0.04 -0.21 0.37 0.23 -0.21 0.65 0.27 -0.21 0.75 10 6 0.00 0.00 -0.02 0.04 -0.01 -0.04 0.02 -0.01 -0.02 11 6 0.00 0.02 -0.02 0.00 -0.03 -0.01 0.00 -0.02 0.00 12 1 -0.24 -0.19 0.70 0.15 0.01 -0.04 0.00 0.06 -0.26 13 1 0.03 0.11 -0.05 -0.17 0.18 0.22 -0.14 0.15 0.19 14 1 -0.05 -0.03 0.10 0.13 0.02 -0.01 0.09 0.02 -0.02 15 8 -0.01 0.00 0.00 0.34 0.04 -0.11 -0.12 -0.01 0.04 16 8 -0.03 0.01 -0.01 0.00 0.00 0.00 0.02 0.00 0.02 17 16 0.01 0.00 0.00 -0.17 -0.02 0.05 0.06 -0.01 -0.02 18 1 0.07 -0.05 0.10 -0.06 0.05 0.02 -0.05 0.05 -0.01 19 1 0.03 0.01 0.05 0.05 0.19 0.05 0.03 0.10 0.04 31 32 33 A A A Frequencies -- 1115.4253 1146.6066 1192.4119 Red. masses -- 1.7667 1.1696 1.2257 Frc consts -- 1.2950 0.9060 1.0268 IR Inten -- 89.1238 1.9936 3.3025 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.11 -0.01 -0.01 0.00 0.00 0.00 0.00 2 6 -0.11 0.10 -0.12 0.06 0.02 0.01 -0.01 0.01 0.01 3 6 0.04 -0.02 0.02 -0.05 0.03 0.02 0.04 -0.02 -0.02 4 6 -0.02 -0.03 -0.01 0.00 -0.03 0.00 -0.01 -0.04 0.01 5 6 0.07 -0.03 0.04 0.07 -0.01 -0.03 -0.08 -0.03 -0.05 6 6 -0.01 -0.03 0.01 -0.02 -0.01 0.02 0.02 0.01 0.01 7 1 0.13 0.07 0.02 -0.07 -0.04 0.02 0.06 0.04 -0.02 8 1 -0.11 -0.08 0.05 -0.01 0.63 -0.17 -0.03 0.12 -0.04 9 1 0.72 0.24 0.21 -0.27 -0.13 0.13 -0.22 -0.10 0.12 10 6 -0.01 0.03 -0.01 0.01 -0.01 0.00 -0.01 0.02 0.01 11 6 0.00 0.02 0.00 0.00 0.00 0.00 0.01 0.02 0.00 12 1 0.08 -0.05 0.16 -0.25 -0.17 0.24 0.85 0.11 0.35 13 1 0.20 -0.28 -0.32 0.25 -0.29 -0.39 0.00 -0.06 -0.09 14 1 -0.07 -0.02 0.03 -0.02 -0.01 0.01 -0.02 0.00 0.01 15 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 8 -0.05 0.03 -0.04 -0.01 0.00 -0.01 -0.01 0.04 0.01 17 16 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 18 1 0.04 -0.04 0.00 0.01 -0.01 0.00 0.09 -0.08 -0.04 19 1 0.00 -0.01 0.00 0.00 0.05 0.01 0.00 -0.05 -0.01 34 35 36 A A A Frequencies -- 1198.2813 1230.0017 1262.9242 Red. masses -- 1.9597 2.0918 1.8212 Frc consts -- 1.6579 1.8645 1.7115 IR Inten -- 21.0859 8.1102 42.6328 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.02 -0.01 0.04 -0.01 0.04 0.02 -0.07 2 6 0.05 -0.02 -0.01 0.04 -0.03 -0.02 -0.13 -0.11 0.16 3 6 -0.11 0.06 0.04 -0.04 0.03 0.03 0.00 -0.01 0.00 4 6 0.07 0.17 0.02 0.02 0.08 -0.02 -0.02 -0.06 -0.01 5 6 -0.09 -0.09 -0.07 -0.14 -0.10 0.21 -0.02 0.03 0.04 6 6 0.02 -0.02 -0.01 0.04 0.05 -0.07 0.02 -0.01 -0.05 7 1 -0.21 -0.13 0.06 -0.12 -0.07 0.04 0.22 0.12 -0.08 8 1 -0.01 0.03 -0.01 0.00 0.05 -0.02 -0.02 0.53 -0.22 9 1 0.41 0.23 -0.34 0.01 -0.05 0.06 0.41 0.28 -0.42 10 6 0.02 -0.05 -0.01 0.01 -0.02 -0.01 0.02 0.02 -0.01 11 6 0.01 -0.07 -0.02 0.03 -0.02 -0.01 0.01 0.02 0.00 12 1 0.04 -0.22 0.57 0.19 0.23 -0.59 0.06 0.06 -0.02 13 1 -0.08 0.03 0.06 0.22 -0.27 -0.51 0.00 0.02 -0.01 14 1 0.30 0.06 -0.05 0.20 0.05 -0.06 -0.07 -0.02 0.01 15 8 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 16 8 0.00 0.03 0.02 0.01 -0.02 -0.02 0.01 -0.01 0.01 17 16 0.01 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 18 1 -0.10 0.11 0.04 0.07 -0.06 0.00 0.04 -0.04 -0.01 19 1 0.00 0.11 0.00 0.00 0.00 0.00 0.04 0.29 0.04 37 38 39 A A A Frequencies -- 1311.2797 1313.6127 1330.6805 Red. masses -- 2.1599 2.4599 1.2073 Frc consts -- 2.1881 2.5010 1.2595 IR Inten -- 13.9221 7.3905 18.6838 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.13 -0.11 0.02 0.09 -0.08 -0.01 -0.01 0.02 2 6 0.03 -0.10 0.02 -0.10 -0.04 0.09 0.05 0.02 -0.04 3 6 -0.10 0.06 0.04 0.15 -0.10 -0.07 -0.07 -0.01 0.02 4 6 -0.03 -0.07 0.00 0.08 0.17 0.01 0.03 -0.01 -0.01 5 6 0.05 0.00 -0.08 -0.01 -0.08 -0.04 -0.02 -0.01 0.01 6 6 -0.07 0.03 0.16 -0.04 0.01 0.09 0.01 0.00 -0.01 7 1 0.09 0.04 -0.04 0.01 0.00 0.00 0.46 0.17 -0.16 8 1 0.07 -0.63 0.14 0.00 -0.13 0.00 0.00 -0.04 0.02 9 1 0.16 0.00 -0.06 -0.12 -0.03 0.02 -0.07 -0.05 0.06 10 6 0.02 -0.02 -0.01 -0.02 0.01 0.01 -0.02 -0.05 0.00 11 6 0.00 0.01 0.00 0.00 -0.03 -0.01 0.04 -0.01 -0.01 12 1 0.10 0.00 0.00 -0.12 -0.11 0.05 0.07 0.03 -0.03 13 1 0.19 -0.29 -0.35 0.15 -0.26 -0.32 -0.01 0.02 0.02 14 1 0.16 0.05 -0.03 -0.35 -0.13 0.07 -0.39 -0.16 0.08 15 8 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 17 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.16 -0.20 -0.09 -0.39 0.47 0.18 -0.24 0.33 0.12 19 1 0.02 0.29 0.04 0.00 -0.26 -0.03 -0.01 0.57 0.08 40 41 42 A A A Frequencies -- 1350.1956 1734.3111 1790.8077 Red. masses -- 1.4351 8.5857 9.7849 Frc consts -- 1.5414 15.2153 18.4885 IR Inten -- 48.4848 12.5757 9.0873 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.15 0.55 0.12 -0.01 -0.02 0.00 2 6 -0.01 0.03 0.00 0.01 -0.05 -0.01 -0.05 -0.02 0.02 3 6 0.07 -0.09 -0.04 0.00 0.02 0.00 0.37 0.53 -0.08 4 6 -0.01 0.11 0.02 -0.01 -0.01 0.00 -0.24 0.00 0.07 5 6 0.01 -0.02 -0.01 -0.02 0.04 0.00 0.01 -0.01 -0.01 6 6 0.00 0.00 0.00 0.17 -0.52 -0.21 0.00 0.01 0.00 7 1 0.47 0.17 -0.16 0.00 -0.01 0.00 0.10 -0.25 -0.08 8 1 -0.01 0.04 -0.01 -0.11 0.02 0.30 0.00 0.02 0.00 9 1 -0.16 -0.06 0.07 -0.07 -0.08 0.22 0.10 0.04 -0.05 10 6 -0.05 -0.04 0.01 0.00 -0.01 0.00 -0.29 -0.43 0.06 11 6 -0.07 0.00 0.02 0.01 0.00 0.00 0.20 -0.05 -0.06 12 1 -0.15 -0.06 0.04 -0.07 -0.09 0.19 -0.02 -0.03 -0.01 13 1 0.00 -0.01 0.00 -0.05 -0.22 0.22 0.00 0.01 -0.01 14 1 0.51 0.21 -0.10 0.00 0.00 0.00 -0.01 -0.12 -0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.22 -0.34 -0.12 0.00 0.00 0.00 0.08 0.08 -0.01 19 1 -0.02 0.37 0.06 0.00 0.01 0.00 -0.26 0.01 0.10 43 44 45 A A A Frequencies -- 1804.9758 2706.3467 2719.9506 Red. masses -- 9.9167 1.0677 1.0706 Frc consts -- 19.0353 4.6075 4.6664 IR Inten -- 0.7785 56.4959 41.6741 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 2 6 -0.03 0.00 0.01 0.00 0.00 0.00 0.02 -0.06 -0.02 3 6 0.09 0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.60 -0.20 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.04 -0.02 0.01 0.02 -0.07 -0.02 0.00 0.00 0.00 6 6 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 0.00 -0.10 -0.01 0.00 0.00 0.00 0.06 -0.21 -0.05 8 1 -0.01 0.01 0.01 -0.01 0.01 0.02 0.05 -0.03 -0.10 9 1 0.03 0.05 -0.01 -0.01 0.04 0.02 -0.28 0.85 0.30 10 6 -0.09 -0.16 0.02 0.00 0.00 0.00 -0.02 0.02 0.01 11 6 -0.48 0.13 0.15 0.00 0.01 0.00 0.00 0.00 0.00 12 1 0.09 0.02 -0.02 -0.26 0.91 0.27 0.01 -0.05 -0.01 13 1 0.00 -0.02 0.01 0.00 -0.05 0.03 0.00 0.02 -0.01 14 1 -0.09 0.26 0.07 0.03 -0.08 -0.02 0.01 -0.02 -0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.21 -0.19 0.03 -0.05 -0.03 0.01 -0.03 -0.02 0.00 19 1 -0.09 0.00 0.03 0.01 0.00 0.00 0.17 0.01 -0.07 46 47 48 A A A Frequencies -- 2723.7960 2728.9465 2756.4581 Red. masses -- 1.0942 1.0934 1.0730 Frc consts -- 4.7832 4.7974 4.8032 IR Inten -- 86.1016 70.6770 107.4334 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 -0.06 2 6 0.00 0.01 0.00 0.01 -0.02 -0.01 0.00 -0.01 -0.01 3 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 7 1 0.03 -0.11 -0.03 -0.17 0.59 0.14 0.00 -0.01 0.00 8 1 -0.01 0.00 0.01 0.02 -0.01 -0.04 -0.38 0.22 0.79 9 1 0.03 -0.09 -0.03 -0.08 0.25 0.09 -0.03 0.09 0.03 10 6 -0.01 0.01 0.01 0.06 -0.04 -0.03 0.00 0.00 0.00 11 6 0.03 0.08 0.01 0.00 0.02 0.00 0.00 0.00 0.00 12 1 0.02 -0.09 -0.03 0.01 -0.03 -0.01 0.00 0.00 0.00 13 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.04 0.34 -0.22 14 1 0.22 -0.61 -0.16 0.05 -0.13 -0.04 0.00 0.01 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.56 -0.43 0.07 -0.11 -0.08 0.01 0.00 0.00 0.00 19 1 0.13 0.01 -0.05 -0.64 -0.05 0.25 -0.02 0.00 0.01 49 50 51 A A A Frequencies -- 2773.3575 2781.2634 2789.7599 Red. masses -- 1.0810 1.0554 1.0549 Frc consts -- 4.8986 4.8099 4.8372 IR Inten -- 153.5659 176.4930 145.1153 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.06 0.04 0.00 -0.01 0.00 0.00 0.01 0.00 7 1 -0.01 0.03 0.01 -0.11 0.32 0.09 -0.21 0.58 0.16 8 1 0.16 -0.09 -0.34 0.01 -0.01 -0.02 -0.02 0.01 0.05 9 1 0.02 -0.06 -0.02 0.00 0.01 0.00 -0.01 0.04 0.01 10 6 0.00 0.00 0.00 -0.02 -0.03 0.00 -0.03 -0.05 0.01 11 6 -0.01 0.00 0.00 0.05 -0.02 -0.02 -0.03 0.01 0.01 12 1 -0.02 0.05 0.02 -0.01 0.03 0.01 0.01 -0.02 -0.01 13 1 0.08 0.76 -0.49 0.01 0.06 -0.04 -0.01 -0.06 0.04 14 1 0.02 -0.07 -0.02 -0.17 0.59 0.15 0.09 -0.31 -0.08 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.06 0.05 -0.01 -0.45 -0.39 0.05 0.25 0.21 -0.03 19 1 0.03 0.00 -0.01 0.29 0.00 -0.12 0.56 0.00 -0.22 ------------------- - 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 8 and mass 15.99491 Atom 17 has atomic number 16 and mass 31.97207 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 -- 1083.810411841.480682089.15273 X 0.99940 0.01031 -0.03311 Y -0.01006 0.99992 0.00783 Z 0.03318 -0.00749 0.99942 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07992 0.04703 0.04146 Rotational constants (GHZ): 1.66518 0.98005 0.86386 Zero-point vibrational energy 353086.4 (Joules/Mol) 84.38967 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 88.51 165.10 249.05 312.40 415.12 (Kelvin) 432.20 502.22 521.29 567.40 641.27 676.76 762.19 805.72 877.05 885.41 905.70 1006.55 1083.12 1179.29 1210.17 1237.83 1338.22 1363.68 1388.97 1477.95 1482.38 1498.89 1538.70 1549.22 1562.89 1604.85 1649.71 1715.61 1724.06 1769.70 1817.06 1886.64 1889.99 1914.55 1942.63 2495.28 2576.57 2596.95 3893.82 3913.40 3918.93 3926.34 3965.92 3990.24 4001.61 4013.84 Zero-point correction= 0.134484 (Hartree/Particle) Thermal correction to Energy= 0.144078 Thermal correction to Enthalpy= 0.145022 Thermal correction to Gibbs Free Energy= 0.099698 Sum of electronic and zero-point Energies= 0.100395 Sum of electronic and thermal Energies= 0.109990 Sum of electronic and thermal Enthalpies= 0.110934 Sum of electronic and thermal Free Energies= 0.065610 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.410 37.982 95.393 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.812 Vibrational 88.633 32.021 24.316 Vibration 1 0.597 1.973 4.408 Vibration 2 0.608 1.937 3.187 Vibration 3 0.627 1.876 2.402 Vibration 4 0.646 1.815 1.983 Vibration 5 0.685 1.695 1.483 Vibration 6 0.693 1.673 1.415 Vibration 7 0.726 1.577 1.170 Vibration 8 0.736 1.550 1.112 Vibration 9 0.761 1.482 0.984 Vibration 10 0.805 1.370 0.809 Vibration 11 0.827 1.316 0.737 Vibration 12 0.885 1.184 0.588 Vibration 13 0.916 1.118 0.524 Vibration 14 0.969 1.012 0.433 Vibration 15 0.975 0.999 0.424 Q Log10(Q) Ln(Q) Total Bot 0.138766D-45 -45.857718 -105.591299 Total V=0 0.100061D+17 16.000266 36.841973 Vib (Bot) 0.221756D-59 -59.654124 -137.358697 Vib (Bot) 1 0.335611D+01 0.525836 1.210781 Vib (Bot) 2 0.178299D+01 0.251148 0.578290 Vib (Bot) 3 0.116305D+01 0.065600 0.151049 Vib (Bot) 4 0.912077D+00 -0.039969 -0.092031 Vib (Bot) 5 0.663326D+00 -0.178273 -0.410488 Vib (Bot) 6 0.632945D+00 -0.198634 -0.457372 Vib (Bot) 7 0.528877D+00 -0.276645 -0.636999 Vib (Bot) 8 0.505105D+00 -0.296618 -0.682988 Vib (Bot) 9 0.453817D+00 -0.343119 -0.790061 Vib (Bot) 10 0.386091D+00 -0.413311 -0.951683 Vib (Bot) 11 0.358484D+00 -0.445530 -1.025872 Vib (Bot) 12 0.301965D+00 -0.520044 -1.197444 Vib (Bot) 13 0.277537D+00 -0.556679 -1.281801 Vib (Bot) 14 0.242537D+00 -0.615222 -1.416601 Vib (Bot) 15 0.238793D+00 -0.621979 -1.432159 Vib (V=0) 0.159904D+03 2.203860 5.074574 Vib (V=0) 1 0.389315D+01 0.590301 1.359218 Vib (V=0) 2 0.235177D+01 0.371394 0.855167 Vib (V=0) 3 0.176598D+01 0.246985 0.568703 Vib (V=0) 4 0.154014D+01 0.187559 0.431871 Vib (V=0) 5 0.133066D+01 0.124068 0.285678 Vib (V=0) 6 0.130661D+01 0.116146 0.267436 Vib (V=0) 7 0.122781D+01 0.089132 0.205234 Vib (V=0) 8 0.121073D+01 0.083046 0.191220 Vib (V=0) 9 0.117524D+01 0.070127 0.161473 Vib (V=0) 10 0.113172D+01 0.053738 0.123736 Vib (V=0) 11 0.111523D+01 0.047365 0.109063 Vib (V=0) 12 0.108411D+01 0.035073 0.080758 Vib (V=0) 13 0.107186D+01 0.030139 0.069398 Vib (V=0) 14 0.105572D+01 0.023549 0.054223 Vib (V=0) 15 0.105410D+01 0.022880 0.052683 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.730957D+06 5.863892 13.502110 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005720 0.000017716 -0.000012712 2 6 0.000003577 -0.000006548 0.000028260 3 6 0.000000464 -0.000004671 -0.000005986 4 6 -0.000001578 -0.000003721 -0.000004709 5 6 0.000018883 0.000011488 0.000011754 6 6 -0.000010241 -0.000009769 -0.000004544 7 1 -0.000001405 0.000001906 -0.000000731 8 1 -0.000003225 -0.000002478 0.000002364 9 1 -0.000000451 -0.000000561 -0.000002513 10 6 0.000006221 0.000001821 0.000004984 11 6 -0.000006110 0.000001854 -0.000003714 12 1 0.000001464 -0.000000645 -0.000002682 13 1 0.000000703 0.000002426 -0.000000763 14 1 0.000000799 -0.000000887 0.000003302 15 8 0.000022751 0.000004426 -0.000007228 16 8 -0.000016998 0.000001999 -0.000000996 17 16 -0.000019393 -0.000014798 -0.000003538 18 1 -0.000000251 -0.000000737 0.000001831 19 1 -0.000000930 0.000001179 -0.000002376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028260 RMS 0.000008372 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024273 RMS 0.000003831 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 --- 0.00237 0.00776 0.01019 0.01109 0.01397 Eigenvalues --- 0.01811 0.01991 0.02063 0.02278 0.02932 Eigenvalues --- 0.03438 0.03847 0.04408 0.04495 0.04932 Eigenvalues --- 0.05571 0.05672 0.08164 0.08477 0.08556 Eigenvalues --- 0.08651 0.09526 0.09725 0.09956 0.10556 Eigenvalues --- 0.10640 0.10684 0.13682 0.14406 0.14871 Eigenvalues --- 0.15879 0.16368 0.19899 0.25076 0.25900 Eigenvalues --- 0.26171 0.26821 0.26904 0.27140 0.27828 Eigenvalues --- 0.28046 0.28222 0.30538 0.32658 0.34454 Eigenvalues --- 0.36092 0.43422 0.48653 0.64705 0.77177 Eigenvalues --- 0.78154 Angle between quadratic step and forces= 60.58 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007127 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 2.82305 -0.00001 0.00000 -0.00007 -0.00007 2.82298 R2 2.53822 0.00000 0.00000 0.00002 0.00002 2.53823 R3 2.04809 0.00000 0.00000 0.00002 0.00002 2.04811 R4 2.84729 0.00000 0.00000 0.00000 0.00000 2.84728 R5 2.08747 0.00000 0.00000 -0.00002 -0.00002 2.08746 R6 3.55429 0.00001 0.00000 0.00015 0.00015 3.55444 R7 2.80693 0.00000 0.00000 -0.00001 -0.00001 2.80692 R8 2.52444 0.00001 0.00000 0.00001 0.00001 2.52445 R9 2.89139 -0.00001 0.00000 -0.00004 -0.00004 2.89135 R10 2.51881 -0.00001 0.00000 0.00000 0.00000 2.51880 R11 2.84938 0.00000 0.00000 -0.00002 -0.00002 2.84936 R12 2.09381 0.00000 0.00000 0.00001 0.00001 2.09383 R13 2.73368 0.00001 0.00000 0.00006 0.00006 2.73373 R14 2.04078 0.00000 0.00000 -0.00001 -0.00001 2.04077 R15 2.04051 0.00000 0.00000 0.00001 0.00001 2.04051 R16 2.04234 0.00000 0.00000 0.00000 0.00000 2.04233 R17 2.04359 0.00000 0.00000 0.00000 0.00000 2.04359 R18 2.04388 0.00000 0.00000 0.00000 0.00000 2.04388 R19 2.75200 -0.00002 0.00000 -0.00005 -0.00005 2.75194 R20 3.20678 -0.00001 0.00000 -0.00006 -0.00006 3.20672 A1 2.02695 0.00000 0.00000 0.00003 0.00003 2.02699 A2 2.06980 0.00000 0.00000 0.00003 0.00003 2.06983 A3 2.18574 0.00000 0.00000 -0.00006 -0.00006 2.18568 A4 1.94056 0.00000 0.00000 0.00007 0.00007 1.94064 A5 1.97855 0.00000 0.00000 0.00005 0.00005 1.97860 A6 1.82084 0.00000 0.00000 -0.00005 -0.00005 1.82079 A7 1.98303 0.00000 0.00000 0.00002 0.00002 1.98305 A8 1.79848 0.00000 0.00000 -0.00009 -0.00009 1.79838 A9 1.92657 0.00000 0.00000 -0.00003 -0.00003 1.92654 A10 1.96580 0.00000 0.00000 -0.00001 -0.00001 1.96579 A11 2.13835 0.00000 0.00000 0.00000 0.00000 2.13835 A12 2.17897 0.00000 0.00000 0.00001 0.00001 2.17898 A13 1.95362 0.00000 0.00000 0.00002 0.00002 1.95365 A14 2.19297 0.00000 0.00000 -0.00001 -0.00001 2.19296 A15 2.13657 0.00000 0.00000 -0.00002 -0.00002 2.13655 A16 1.89156 0.00000 0.00000 0.00008 0.00008 1.89165 A17 1.99797 0.00000 0.00000 -0.00003 -0.00003 1.99794 A18 1.85252 0.00000 0.00000 0.00004 0.00004 1.85256 A19 2.00652 0.00000 0.00000 0.00002 0.00002 2.00654 A20 1.90246 0.00000 0.00000 -0.00011 -0.00011 1.90235 A21 1.80290 0.00000 0.00000 -0.00003 -0.00003 1.80287 A22 2.00911 0.00000 0.00000 -0.00002 -0.00002 2.00909 A23 2.19467 0.00000 0.00000 0.00000 0.00000 2.19467 A24 2.07900 0.00000 0.00000 0.00002 0.00002 2.07902 A25 2.15885 0.00000 0.00000 -0.00001 -0.00001 2.15884 A26 2.15425 0.00000 0.00000 0.00001 0.00001 2.15426 A27 1.97007 0.00000 0.00000 0.00000 0.00000 1.97007 A28 2.15402 0.00000 0.00000 0.00000 0.00000 2.15403 A29 2.15697 0.00000 0.00000 0.00000 0.00000 2.15696 A30 1.97219 0.00000 0.00000 0.00000 0.00000 1.97219 A31 2.04356 0.00000 0.00000 -0.00003 -0.00003 2.04353 A32 1.86133 0.00000 0.00000 -0.00002 -0.00002 1.86131 A33 1.68746 0.00000 0.00000 0.00003 0.00003 1.68749 A34 1.94734 0.00000 0.00000 0.00002 0.00002 1.94737 D1 -0.88466 0.00000 0.00000 0.00007 0.00007 -0.88459 D2 3.13908 0.00000 0.00000 -0.00007 -0.00007 3.13901 D3 1.04247 0.00000 0.00000 -0.00003 -0.00003 1.04244 D4 2.29474 0.00000 0.00000 0.00016 0.00016 2.29490 D5 0.03529 0.00000 0.00000 0.00002 0.00002 0.03532 D6 -2.06131 0.00000 0.00000 0.00006 0.00006 -2.06125 D7 0.00165 0.00000 0.00000 0.00003 0.00003 0.00167 D8 -3.10904 0.00000 0.00000 0.00002 0.00002 -3.10901 D9 3.10259 0.00000 0.00000 -0.00007 -0.00007 3.10252 D10 -0.00809 0.00000 0.00000 -0.00007 -0.00007 -0.00817 D11 0.78912 0.00000 0.00000 -0.00008 -0.00008 0.78904 D12 -2.36461 0.00000 0.00000 -0.00008 -0.00008 -2.36468 D13 3.04620 0.00000 0.00000 0.00007 0.00007 3.04627 D14 -0.10753 0.00000 0.00000 0.00008 0.00008 -0.10745 D15 -1.15232 0.00000 0.00000 -0.00001 -0.00001 -1.15234 D16 1.97714 0.00000 0.00000 0.00000 0.00000 1.97713 D17 0.99796 0.00000 0.00000 0.00013 0.00013 0.99809 D18 -1.00790 0.00000 0.00000 0.00010 0.00010 -1.00780 D19 3.02664 0.00000 0.00000 0.00016 0.00016 3.02680 D20 1.02079 0.00000 0.00000 0.00013 0.00013 1.02091 D21 -1.13322 0.00000 0.00000 0.00011 0.00011 -1.13311 D22 -3.13908 0.00000 0.00000 0.00008 0.00008 -3.13900 D23 0.10879 0.00000 0.00000 0.00000 0.00000 0.10879 D24 -3.02501 0.00000 0.00000 0.00007 0.00007 -3.02493 D25 -3.02034 0.00000 0.00000 0.00000 0.00000 -3.02035 D26 0.12905 0.00000 0.00000 0.00007 0.00007 0.12912 D27 0.01954 0.00000 0.00000 0.00000 0.00000 0.01953 D28 -3.12998 0.00000 0.00000 0.00008 0.00008 -3.12989 D29 -3.13570 0.00000 0.00000 0.00000 0.00000 -3.13570 D30 -0.00203 0.00000 0.00000 0.00009 0.00009 -0.00194 D31 -0.94720 0.00000 0.00000 0.00008 0.00008 -0.94712 D32 3.07082 0.00000 0.00000 0.00000 0.00000 3.07082 D33 1.09412 0.00000 0.00000 0.00002 0.00002 1.09414 D34 2.18688 0.00000 0.00000 0.00001 0.00001 2.18690 D35 -0.07828 0.00000 0.00000 -0.00007 -0.00007 -0.07835 D36 -2.05498 0.00000 0.00000 -0.00005 -0.00005 -2.05503 D37 -3.13962 0.00000 0.00000 -0.00012 -0.00012 -3.13974 D38 0.00110 0.00000 0.00000 -0.00003 -0.00003 0.00107 D39 0.01055 0.00000 0.00000 -0.00004 -0.00004 0.01050 D40 -3.13192 0.00000 0.00000 0.00005 0.00005 -3.13187 D41 0.91329 0.00000 0.00000 -0.00010 -0.00010 0.91319 D42 -2.25702 0.00000 0.00000 -0.00010 -0.00010 -2.25712 D43 -3.10949 0.00000 0.00000 -0.00005 -0.00005 -3.10953 D44 0.00339 0.00000 0.00000 -0.00004 -0.00004 0.00335 D45 -1.09565 -0.00001 0.00000 -0.00014 -0.00014 -1.09579 D46 2.01723 0.00000 0.00000 -0.00014 -0.00014 2.01709 D47 -1.10931 0.00000 0.00000 0.00015 0.00015 -1.10916 D48 0.92470 0.00000 0.00000 0.00022 0.00022 0.92492 D49 3.06605 0.00000 0.00000 0.00017 0.00017 3.06622 D50 0.06847 0.00000 0.00000 -0.00019 -0.00019 0.06828 D51 -1.86684 0.00000 0.00000 -0.00019 -0.00019 -1.86703 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000296 0.001800 YES RMS Displacement 0.000071 0.001200 YES Predicted change in Energy=-7.156658D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4939 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3432 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0838 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5067 -DE/DX = 0.0 ! ! R5 R(2,9) 1.1046 -DE/DX = 0.0 ! ! R6 R(2,17) 1.8808 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4854 -DE/DX = 0.0 ! ! R8 R(3,10) 1.3359 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5301 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3329 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5078 -DE/DX = 0.0 ! ! R12 R(5,12) 1.108 -DE/DX = 0.0 ! ! R13 R(5,16) 1.4466 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0799 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0798 -DE/DX = 0.0 ! ! R16 R(10,19) 1.0808 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0814 -DE/DX = 0.0 ! ! R18 R(11,18) 1.0816 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4563 -DE/DX = 0.0 ! ! R20 R(16,17) 1.697 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.1358 -DE/DX = 0.0 ! ! A2 A(2,1,8) 118.5909 -DE/DX = 0.0 ! ! A3 A(6,1,8) 125.2338 -DE/DX = 0.0 ! ! A4 A(1,2,3) 111.1862 -DE/DX = 0.0 ! ! A5 A(1,2,9) 113.3623 -DE/DX = 0.0 ! ! A6 A(1,2,17) 104.3265 -DE/DX = 0.0 ! ! A7 A(3,2,9) 113.6192 -DE/DX = 0.0 ! ! A8 A(3,2,17) 103.0451 -DE/DX = 0.0 ! ! A9 A(9,2,17) 110.3841 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.6318 -DE/DX = 0.0 ! ! A11 A(2,3,10) 122.5185 -DE/DX = 0.0 ! ! A12 A(4,3,10) 124.8457 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.9343 -DE/DX = 0.0 ! ! A14 A(3,4,11) 125.6478 -DE/DX = 0.0 ! ! A15 A(5,4,11) 122.4163 -DE/DX = 0.0 ! ! A16 A(4,5,6) 108.3785 -DE/DX = 0.0 ! ! A17 A(4,5,12) 114.475 -DE/DX = 0.0 ! ! A18 A(4,5,16) 106.1416 -DE/DX = 0.0 ! ! A19 A(6,5,12) 114.9652 -DE/DX = 0.0 ! ! A20 A(6,5,16) 109.0027 -DE/DX = 0.0 ! ! A21 A(12,5,16) 103.2986 -DE/DX = 0.0 ! ! A22 A(1,6,5) 115.1134 -DE/DX = 0.0 ! ! A23 A(1,6,13) 125.7454 -DE/DX = 0.0 ! ! A24 A(5,6,13) 119.1182 -DE/DX = 0.0 ! ! A25 A(3,10,7) 123.6929 -DE/DX = 0.0 ! ! A26 A(3,10,19) 123.4292 -DE/DX = 0.0 ! ! A27 A(7,10,19) 112.8765 -DE/DX = 0.0 ! ! A28 A(4,11,14) 123.4164 -DE/DX = 0.0 ! ! A29 A(4,11,18) 123.5851 -DE/DX = 0.0 ! ! A30 A(14,11,18) 112.9984 -DE/DX = 0.0 ! ! A31 A(5,16,17) 117.0874 -DE/DX = 0.0 ! ! A32 A(2,17,15) 106.6462 -DE/DX = 0.0 ! ! A33 A(2,17,16) 96.6843 -DE/DX = 0.0 ! ! A34 A(15,17,16) 111.5745 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -50.6873 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.8558 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) 59.729 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) 131.4791 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) 2.0222 -DE/DX = 0.0 ! ! D6 D(8,1,2,17) -118.1045 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0943 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) -178.1348 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) 177.7654 -DE/DX = 0.0 ! ! D10 D(8,1,6,13) -0.4637 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 45.2133 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) -135.4819 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) 174.5343 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) -6.1609 -DE/DX = 0.0 ! ! D15 D(17,2,3,4) -66.0233 -DE/DX = 0.0 ! ! D16 D(17,2,3,10) 113.2815 -DE/DX = 0.0 ! ! D17 D(1,2,17,15) 57.1788 -DE/DX = 0.0 ! ! D18 D(1,2,17,16) -57.7481 -DE/DX = 0.0 ! ! D19 D(3,2,17,15) 173.4138 -DE/DX = 0.0 ! ! D20 D(3,2,17,16) 58.4868 -DE/DX = 0.0 ! ! D21 D(9,2,17,15) -64.9288 -DE/DX = 0.0 ! ! D22 D(9,2,17,16) -179.8558 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) 6.2329 -DE/DX = 0.0 ! ! D24 D(2,3,4,11) -173.3201 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) -173.0528 -DE/DX = 0.0 ! ! D26 D(10,3,4,11) 7.3942 -DE/DX = 0.0 ! ! D27 D(2,3,10,7) 1.1194 -DE/DX = 0.0 ! ! D28 D(2,3,10,19) -179.3344 -DE/DX = 0.0 ! ! D29 D(4,3,10,7) -179.6625 -DE/DX = 0.0 ! ! D30 D(4,3,10,19) -0.1162 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) -54.2705 -DE/DX = 0.0 ! ! D32 D(3,4,5,12) 175.9453 -DE/DX = 0.0 ! ! D33 D(3,4,5,16) 62.6885 -DE/DX = 0.0 ! ! D34 D(11,4,5,6) 125.2993 -DE/DX = 0.0 ! ! D35 D(11,4,5,12) -4.485 -DE/DX = 0.0 ! ! D36 D(11,4,5,16) -117.7418 -DE/DX = 0.0 ! ! D37 D(3,4,11,14) -179.8868 -DE/DX = 0.0 ! ! D38 D(3,4,11,18) 0.0629 -DE/DX = 0.0 ! ! D39 D(5,4,11,14) 0.6043 -DE/DX = 0.0 ! ! D40 D(5,4,11,18) -179.446 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) 52.3276 -DE/DX = 0.0 ! ! D42 D(4,5,6,13) -129.3175 -DE/DX = 0.0 ! ! D43 D(12,5,6,1) -178.1604 -DE/DX = 0.0 ! ! D44 D(12,5,6,13) 0.1944 -DE/DX = 0.0 ! ! D45 D(16,5,6,1) -62.776 -DE/DX = 0.0 ! ! D46 D(16,5,6,13) 115.5789 -DE/DX = 0.0 ! ! D47 D(4,5,16,17) -63.5585 -DE/DX = 0.0 ! ! D48 D(6,5,16,17) 52.9815 -DE/DX = 0.0 ! ! D49 D(12,5,16,17) 175.6716 -DE/DX = 0.0 ! ! D50 D(5,16,17,2) 3.9228 -DE/DX = 0.0 ! ! 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-0.00001175,0.00001024,0.00000977,0.00000454,0.00000141,-0.00000191,0. 00000073,0.00000322,0.00000248,-0.00000236,0.00000045,0.00000056,0.000 00251,-0.00000622,-0.00000182,-0.00000498,0.00000611,-0.00000185,0.000 00371,-0.00000146,0.00000064,0.00000268,-0.00000070,-0.00000243,0.0000 0076,-0.00000080,0.00000089,-0.00000330,-0.00002275,-0.00000443,0.0000 0723,0.00001700,-0.00000200,0.00000100,0.00001939,0.00001480,0.0000035 4,0.00000025,0.00000074,-0.00000183,0.00000093,-0.00000118,0.00000238| ||@ "THE ACADEMIC HIERARCHY" THE PRESIDENT: LEAPS TALL BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A LOCOMOTIVE, IS FASTER THAN A SPEEDING BULLET, WALKS ON WATER, GIVES POLICY TO GOD. THE VICE PRESIDENT FOR ACADEMIC AFFAIRS: LEAPS SHORT BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A SWITCH ENGINE, IS JUST AS FAST AS A SPEEDING BULLET, WALKS ON WATER IF SEA IS CALM, TALKS WITH GOD. PROFESSOR: LEAPS SHORT BUILDINGS WITH A RUNNING START AND FAVORABLE WINDS, IS ALMOST AS POWERFUL AS A SWITCH ENGINE, CAN FIRE A SPEEDING BULLET, WALKS ON WATER IN AN INDOOR SWIMMING POOL, TALKS WITH GOD IF SPECIAL REQUEST IS APPROVED. ASSOCIATE PROFESSOR: BARELY CLEARS A QUONSET HUT, LOSES TUG OF WAR WITH LOCOMOTIVE, MISFIRES FREQUENTLY, SWIMS WELL, IS OCCASIONALLY ADDRESSED BY GOD. ASSISTANT PROFESSOR: MAKES HIGH MARKS ON WALLS WHEN TRYING TO LEAP TALL BUILDINGS, IS RUN OVER BY LOCOMOTIVES, CAN SOMETIMES HANDLE A GUN WITHOUT INFLICTING SELF INJURY, DOG PADDLES, TALKS TO ANIMALS. GRADUATE STUDENT: RUNS INTO BUILDINGS, RECOGNIZES LOCOMOTIVES TWO OUT OF THREE TIMES, IS NOT ISSUED AMMUNITION, CAN STAY AFLOAT WITH A LIFE JACKET, TALKS TO WALLS. UNDERGRADUATE AND WORK STUDY STUDENT: FALLS OVER DOORSTEP WHEN TRYING TO ENTER BUILDINGS, SAYS, "LOOK AT THE CHOO-CHOO," WETS HIMSELF WITH A WATER PISTOL, PLAYS IN MUD PUDDLES, MUMBLES TO HIMSELF. DEPARTMENT SECRETARY: LIFTS TALL BUILDINGS AND WALKS UNDER THEM, KICKS LOCOMOTIVES OFF THE TRACKS, CATCHES SPEEDING BULLETS IN HER TEETH AND EATS THEM, FREEZES WATER WITH A SINGLE GLANCE, IS GOD. Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Dec 16 19:59:27 2017.