Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13348. 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 08-Mar-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 3\diels-al der\exo\Product\exoprod_optfreq_min_PM6_1.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; ------------------------- exoprod_optfreq_min_PM6_1 ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.63461 -0.67666 0.24067 C -0.86578 0.71339 0.23135 H -1.54194 -2.6315 0.03705 C -1.71019 -1.55628 0.03576 C -2.16019 1.20735 0.02896 C -3.22584 0.32497 -0.16164 C -2.99826 -1.05581 -0.16233 H -2.33718 2.28226 0.01663 H -4.23194 0.71134 -0.31458 H -3.82909 -1.743 -0.31752 O 1.32448 1.25997 -0.54706 O 3.15636 -0.24177 0.46462 S 2.01549 -0.27015 -0.45225 C 0.7312 -1.19742 0.48927 H 0.97285 -1.14792 1.57359 H 0.83467 -2.26676 0.22833 C 0.30514 1.64237 0.38419 H 0.71776 1.64061 1.41115 H 0.08041 2.68663 0.08715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4092 estimate D2E/DX2 ! ! R2 R(1,4) 1.4045 estimate D2E/DX2 ! ! R3 R(1,14) 1.4827 estimate D2E/DX2 ! ! R4 R(2,5) 1.4002 estimate D2E/DX2 ! ! R5 R(2,17) 1.5025 estimate D2E/DX2 ! ! R6 R(3,4) 1.0883 estimate D2E/DX2 ! ! R7 R(4,7) 1.396 estimate D2E/DX2 ! ! R8 R(5,6) 1.3966 estimate D2E/DX2 ! ! R9 R(5,8) 1.0895 estimate D2E/DX2 ! ! R10 R(6,7) 1.3994 estimate D2E/DX2 ! ! R11 R(6,9) 1.0885 estimate D2E/DX2 ! ! R12 R(7,10) 1.0893 estimate D2E/DX2 ! ! R13 R(11,13) 1.6816 estimate D2E/DX2 ! ! R14 R(11,17) 1.4327 estimate D2E/DX2 ! ! R15 R(12,13) 1.4639 estimate D2E/DX2 ! ! R16 R(13,14) 1.8427 estimate D2E/DX2 ! ! R17 R(14,15) 1.112 estimate D2E/DX2 ! ! R18 R(14,16) 1.1056 estimate D2E/DX2 ! ! R19 R(17,18) 1.1068 estimate D2E/DX2 ! ! R20 R(17,19) 1.1087 estimate D2E/DX2 ! ! A1 A(2,1,4) 119.4193 estimate D2E/DX2 ! ! A2 A(2,1,14) 119.9126 estimate D2E/DX2 ! ! A3 A(4,1,14) 120.6593 estimate D2E/DX2 ! ! A4 A(1,2,5) 120.0403 estimate D2E/DX2 ! ! A5 A(1,2,17) 118.7764 estimate D2E/DX2 ! ! A6 A(5,2,17) 121.1343 estimate D2E/DX2 ! ! A7 A(1,4,3) 120.0125 estimate D2E/DX2 ! ! A8 A(1,4,7) 120.184 estimate D2E/DX2 ! ! A9 A(3,4,7) 119.8024 estimate D2E/DX2 ! ! A10 A(2,5,6) 120.1481 estimate D2E/DX2 ! ! A11 A(2,5,8) 119.9931 estimate D2E/DX2 ! ! A12 A(6,5,8) 119.8584 estimate D2E/DX2 ! ! A13 A(5,6,7) 119.9579 estimate D2E/DX2 ! ! A14 A(5,6,9) 120.0109 estimate D2E/DX2 ! ! A15 A(7,6,9) 120.0305 estimate D2E/DX2 ! ! A16 A(4,7,6) 120.246 estimate D2E/DX2 ! ! A17 A(4,7,10) 119.8541 estimate D2E/DX2 ! ! A18 A(6,7,10) 119.8999 estimate D2E/DX2 ! ! A19 A(13,11,17) 119.9072 estimate D2E/DX2 ! ! A20 A(11,13,12) 109.7505 estimate D2E/DX2 ! ! A21 A(11,13,14) 101.5541 estimate D2E/DX2 ! ! A22 A(12,13,14) 103.4678 estimate D2E/DX2 ! ! A23 A(1,14,13) 112.3084 estimate D2E/DX2 ! ! A24 A(1,14,15) 110.3667 estimate D2E/DX2 ! ! A25 A(1,14,16) 112.7274 estimate D2E/DX2 ! ! A26 A(13,14,15) 108.9269 estimate D2E/DX2 ! ! A27 A(13,14,16) 107.5116 estimate D2E/DX2 ! ! A28 A(15,14,16) 104.6468 estimate D2E/DX2 ! ! A29 A(2,17,11) 108.8648 estimate D2E/DX2 ! ! A30 A(2,17,18) 112.5795 estimate D2E/DX2 ! ! A31 A(2,17,19) 113.3998 estimate D2E/DX2 ! ! A32 A(11,17,18) 109.7221 estimate D2E/DX2 ! ! A33 A(11,17,19) 102.7954 estimate D2E/DX2 ! ! A34 A(18,17,19) 109.006 estimate D2E/DX2 ! ! D1 D(4,1,2,5) 0.4691 estimate D2E/DX2 ! ! D2 D(4,1,2,17) -177.0154 estimate D2E/DX2 ! ! D3 D(14,1,2,5) -178.4587 estimate D2E/DX2 ! ! D4 D(14,1,2,17) 4.0568 estimate D2E/DX2 ! ! D5 D(2,1,4,3) 179.7544 estimate D2E/DX2 ! ! D6 D(2,1,4,7) -0.6144 estimate D2E/DX2 ! ! D7 D(14,1,4,3) -1.326 estimate D2E/DX2 ! ! D8 D(14,1,4,7) 178.3052 estimate D2E/DX2 ! ! D9 D(2,1,14,13) -44.2187 estimate D2E/DX2 ! ! D10 D(2,1,14,15) 77.5371 estimate D2E/DX2 ! ! D11 D(2,1,14,16) -165.8522 estimate D2E/DX2 ! ! D12 D(4,1,14,13) 136.867 estimate D2E/DX2 ! ! D13 D(4,1,14,15) -101.3772 estimate D2E/DX2 ! ! D14 D(4,1,14,16) 15.2335 estimate D2E/DX2 ! ! D15 D(1,2,5,6) 0.121 estimate D2E/DX2 ! ! D16 D(1,2,5,8) -179.6756 estimate D2E/DX2 ! ! D17 D(17,2,5,6) 177.5451 estimate D2E/DX2 ! ! D18 D(17,2,5,8) -2.2515 estimate D2E/DX2 ! ! D19 D(1,2,17,11) 50.1601 estimate D2E/DX2 ! ! D20 D(1,2,17,18) -71.731 estimate D2E/DX2 ! ! D21 D(1,2,17,19) 163.9182 estimate D2E/DX2 ! ! D22 D(5,2,17,11) -127.2958 estimate D2E/DX2 ! ! D23 D(5,2,17,18) 110.813 estimate D2E/DX2 ! ! D24 D(5,2,17,19) -13.5378 estimate D2E/DX2 ! ! D25 D(1,4,7,6) 0.1703 estimate D2E/DX2 ! ! D26 D(1,4,7,10) -179.8007 estimate D2E/DX2 ! ! D27 D(3,4,7,6) 179.8023 estimate D2E/DX2 ! ! D28 D(3,4,7,10) -0.1687 estimate D2E/DX2 ! ! D29 D(2,5,6,7) -0.5695 estimate D2E/DX2 ! ! D30 D(2,5,6,9) 179.7408 estimate D2E/DX2 ! ! D31 D(8,5,6,7) 179.2274 estimate D2E/DX2 ! ! D32 D(8,5,6,9) -0.4623 estimate D2E/DX2 ! ! D33 D(5,6,7,4) 0.4249 estimate D2E/DX2 ! ! D34 D(5,6,7,10) -179.6041 estimate D2E/DX2 ! ! D35 D(9,6,7,4) -179.8854 estimate D2E/DX2 ! ! D36 D(9,6,7,10) 0.0856 estimate D2E/DX2 ! ! D37 D(17,11,13,12) -88.1544 estimate D2E/DX2 ! ! D38 D(17,11,13,14) 20.8703 estimate D2E/DX2 ! ! D39 D(13,11,17,2) -60.9867 estimate D2E/DX2 ! ! D40 D(13,11,17,18) 62.6233 estimate D2E/DX2 ! ! D41 D(13,11,17,19) 178.4841 estimate D2E/DX2 ! ! D42 D(11,13,14,1) 30.1736 estimate D2E/DX2 ! ! D43 D(11,13,14,15) -92.3996 estimate D2E/DX2 ! ! D44 D(11,13,14,16) 154.7396 estimate D2E/DX2 ! ! D45 D(12,13,14,1) 143.9787 estimate D2E/DX2 ! ! D46 D(12,13,14,15) 21.4055 estimate D2E/DX2 ! ! D47 D(12,13,14,16) -91.4554 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.634606 -0.676655 0.240670 2 6 0 -0.865777 0.713392 0.231350 3 1 0 -1.541935 -2.631504 0.037046 4 6 0 -1.710192 -1.556278 0.035759 5 6 0 -2.160190 1.207346 0.028960 6 6 0 -3.225842 0.324973 -0.161637 7 6 0 -2.998260 -1.055805 -0.162333 8 1 0 -2.337179 2.282262 0.016629 9 1 0 -4.231936 0.711340 -0.314579 10 1 0 -3.829093 -1.742999 -0.317519 11 8 0 1.324479 1.259971 -0.547058 12 8 0 3.156358 -0.241774 0.464616 13 16 0 2.015485 -0.270146 -0.452247 14 6 0 0.731204 -1.197415 0.489272 15 1 0 0.972848 -1.147916 1.573586 16 1 0 0.834670 -2.266762 0.228333 17 6 0 0.305135 1.642369 0.384194 18 1 0 0.717760 1.640610 1.411149 19 1 0 0.080406 2.686632 0.087154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409169 0.000000 3 H 2.164750 3.418080 0.000000 4 C 1.404496 2.429546 1.088312 0.000000 5 C 2.433452 1.400163 3.888325 2.800029 0.000000 6 C 2.807065 2.423884 3.408192 2.423895 1.396611 7 C 2.427556 2.798665 2.154869 1.396006 2.420910 8 H 3.421131 2.161592 4.977743 3.889456 1.089459 9 H 3.895589 3.410142 4.305154 3.409402 2.157817 10 H 3.413709 3.887976 2.479163 2.156249 3.407319 11 O 2.865144 2.387863 4.868376 4.180928 3.532348 12 O 3.822392 4.140571 5.288439 5.059165 5.527696 13 S 2.769181 3.120308 4.297750 3.971518 4.455424 14 C 1.482711 2.503608 2.725487 2.508958 3.788789 15 H 2.140715 2.940511 3.299412 3.119355 4.212963 16 H 2.165032 3.431158 2.412028 2.649188 4.591118 17 C 2.506309 1.502463 4.668851 3.796616 2.528490 18 H 2.927223 2.181570 5.024474 4.243435 3.221919 19 H 3.441876 2.193110 5.560312 4.605558 2.685506 6 7 8 9 10 6 C 0.000000 7 C 1.399408 0.000000 8 H 2.156961 3.407601 0.000000 9 H 1.088529 2.160541 2.483465 0.000000 10 H 2.159796 1.089313 4.305832 2.487181 0.000000 11 O 4.661351 4.919035 3.843249 5.588273 5.969072 12 O 6.437847 6.239794 6.062211 7.490158 7.187624 13 S 5.283004 5.083203 5.067575 6.325546 6.028809 14 C 4.289471 3.788607 4.663316 5.377944 4.663141 15 H 4.775919 4.334928 5.014630 5.840529 5.195098 16 H 4.832900 4.038612 5.549690 5.902062 4.724719 17 C 3.808052 4.300146 2.743427 4.684027 5.389338 18 H 4.444834 4.853381 3.418926 5.323643 5.925451 19 H 4.070701 4.852449 2.452184 4.760196 5.921957 11 12 13 14 15 11 O 0.000000 12 O 2.575753 0.000000 13 S 1.681587 1.463910 0.000000 14 C 2.732161 2.606766 1.842733 0.000000 15 H 3.227800 2.611249 2.441633 1.112016 0.000000 16 H 3.644035 3.089764 2.417434 1.105576 1.755168 17 C 1.432662 3.418470 2.698637 2.873491 3.105831 18 H 2.085082 3.222740 2.967713 2.984028 2.804877 19 H 1.996323 4.263745 3.574636 3.958669 4.208288 16 17 18 19 16 H 0.000000 17 C 3.947911 0.000000 18 H 4.084150 1.106752 0.000000 19 H 5.012480 1.108702 1.803703 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 -0.603045 -0.661664 0.206999 2 6 0 -0.787633 0.734785 0.247164 3 1 0 -1.576704 -2.577130 -0.055915 4 6 0 -1.708892 -1.497506 -0.019015 5 6 0 -2.066197 1.278124 0.072484 6 6 0 -3.162106 0.438712 -0.139401 7 6 0 -2.980866 -0.948015 -0.189229 8 1 0 -2.207201 2.358109 0.098408 9 1 0 -4.155769 0.863310 -0.270725 10 1 0 -3.835310 -1.601488 -0.360983 11 8 0 1.414101 1.234864 -0.530125 12 8 0 3.201843 -0.360858 0.414414 13 16 0 2.054175 -0.319709 -0.493440 14 6 0 0.746306 -1.235742 0.426357 15 1 0 0.997168 -1.231709 1.509699 16 1 0 0.812075 -2.298301 0.128129 17 6 0 0.414766 1.618555 0.422046 18 1 0 0.834386 1.567691 1.444900 19 1 0 0.223001 2.679324 0.162783 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4186818 0.6905424 0.5684731 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.139589964985 -1.250364622723 0.391171914700 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 -1.488410042474 1.388542838641 0.467073078919 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 H3 Shell 3 S 6 bf 9 - 9 -2.979537913085 -4.870070123045 -0.105663221768 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 C4 Shell 4 SP 6 bf 10 - 13 -3.229337118101 -2.829876643466 -0.035932557136 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 14 - 17 -3.904546649372 2.415304226820 0.136974535714 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 18 - 21 -5.975513971133 0.829045541262 -0.263429889890 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 C7 Shell 7 SP 6 bf 22 - 25 -5.633020499690 -1.791488354285 -0.357591411045 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -4.171005160809 4.456179965488 0.185964089279 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 -7.853264876610 1.631420114240 -0.511596193618 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 H10 Shell 10 S 6 bf 28 - 28 -7.247686424879 -3.026373807935 -0.682158382152 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 O11 Shell 11 SP 6 bf 29 - 32 2.672263674476 2.333554132319 -1.001791507358 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 O12 Shell 12 SP 6 bf 33 - 36 6.050607141826 -0.681922310566 0.783128026039 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 S13 Shell 13 SPD 6 bf 37 - 45 3.881827869128 -0.604162448228 -0.932466051036 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 C14 Shell 14 SP 6 bf 46 - 49 1.410313808194 -2.335214142407 0.805697611016 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 H15 Shell 15 S 6 bf 50 - 50 1.884375190489 -2.327591996229 2.852917895103 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 51 - 51 1.534598632954 -4.343160122285 0.242129116760 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 C17 Shell 17 SP 6 bf 52 - 55 0.783793567215 3.058625646701 0.797551851516 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 H18 Shell 18 S 6 bf 56 - 56 1.576761740137 2.962505882428 2.730465828623 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 0.421411597408 5.063187741698 0.307614732139 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 341.0667896977 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) = -0.788716868590E-01 A.U. after 21 cycles NFock= 20 Conv=0.86D-08 -V/T= 0.9977 ********************************************************************** 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 -- -1.15976 -1.11229 -1.07154 -1.00408 -0.98266 Alpha occ. eigenvalues -- -0.91675 -0.87083 -0.80670 -0.78776 -0.71687 Alpha occ. eigenvalues -- -0.65353 -0.62149 -0.61065 -0.58661 -0.56317 Alpha occ. eigenvalues -- -0.54452 -0.53554 -0.52747 -0.51854 -0.49440 Alpha occ. eigenvalues -- -0.47643 -0.46801 -0.45627 -0.44899 -0.40694 Alpha occ. eigenvalues -- -0.39926 -0.36631 -0.35907 -0.32605 Alpha virt. eigenvalues -- -0.00519 -0.00221 0.01035 0.03073 0.04478 Alpha virt. eigenvalues -- 0.08333 0.11277 0.12338 0.13329 0.15699 Alpha virt. eigenvalues -- 0.16407 0.16872 0.17351 0.17571 0.18314 Alpha virt. eigenvalues -- 0.19026 0.19521 0.19905 0.20428 0.20776 Alpha virt. eigenvalues -- 0.20997 0.21368 0.21501 0.21779 0.22141 Alpha virt. eigenvalues -- 0.23000 0.23415 0.26620 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.15976 -1.11229 -1.07154 -1.00408 -0.98266 1 1 C 1S 0.16180 0.36636 -0.05406 0.40521 -0.03685 2 1PX 0.04839 -0.09411 0.09509 0.10377 -0.07479 3 1PY 0.02251 0.06067 0.05189 -0.10688 -0.16874 4 1PZ 0.00185 -0.01199 0.01065 0.01591 -0.02847 5 2 C 1S 0.13836 0.38673 0.06260 -0.00691 -0.39686 6 1PX 0.04568 -0.06101 0.15191 0.11128 -0.00368 7 1PY -0.02792 -0.06367 0.06642 -0.16756 -0.10360 8 1PZ -0.00255 -0.01724 0.00570 0.01739 -0.01844 9 3 H 1S 0.02073 0.09268 -0.06097 0.09866 0.12770 10 4 C 1S 0.06073 0.31984 -0.18966 0.18542 0.29810 11 1PX 0.02554 -0.00047 0.04192 0.16791 -0.10227 12 1PY 0.02486 0.12437 -0.05125 -0.00263 0.00485 13 1PZ 0.00450 0.00712 0.00217 0.02795 -0.01730 14 5 C 1S 0.04815 0.32924 -0.11853 -0.29846 -0.26225 15 1PX 0.02323 0.03696 0.06250 0.06751 -0.14750 16 1PY -0.01915 -0.11790 0.06660 0.03248 -0.03025 17 1PZ 0.00124 -0.00077 0.00871 0.01386 -0.02762 18 6 C 1S 0.02881 0.30163 -0.21274 -0.33313 0.10969 19 1PX 0.01752 0.11330 -0.04743 -0.04895 -0.05334 20 1PY -0.00498 -0.04305 0.04328 -0.01814 -0.15361 21 1PZ 0.00216 0.01492 -0.00568 -0.00780 -0.01728 22 7 C 1S 0.03083 0.30218 -0.22920 -0.15383 0.35749 23 1PX 0.01766 0.09683 -0.04773 0.06046 0.04627 24 1PY 0.00772 0.06941 -0.04221 -0.11347 -0.02788 25 1PZ 0.00307 0.01923 -0.01023 0.00359 0.00553 26 8 H 1S 0.01416 0.09823 -0.02469 -0.12508 -0.12707 27 9 H 1S 0.00589 0.08463 -0.06889 -0.13344 0.04511 28 10 H 1S 0.00656 0.08521 -0.07513 -0.05973 0.15281 29 11 O 1S 0.31775 0.08617 0.59063 -0.22815 0.42037 30 1PX -0.00153 -0.07641 -0.13972 0.01518 0.07409 31 1PY -0.12364 0.02166 -0.01134 -0.02588 -0.08723 32 1PZ 0.08769 0.03632 0.14008 -0.03895 -0.01483 33 12 O 1S 0.47278 -0.25353 -0.32827 -0.18034 -0.13634 34 1PX -0.23051 0.09113 0.09273 0.02289 0.01860 35 1PY 0.01610 -0.00232 0.01628 -0.02173 0.02066 36 1PZ -0.14817 0.07375 0.08306 0.04213 0.01468 37 13 S 1S 0.57436 -0.15512 -0.07984 0.02131 0.06550 38 1PX 0.07167 -0.12563 -0.19021 -0.13913 -0.07444 39 1PY 0.05975 0.00894 0.12899 -0.10041 0.12317 40 1PZ 0.23092 -0.07335 -0.07939 0.00419 -0.04560 41 1D 0 -0.01033 -0.00220 -0.01194 -0.00179 -0.01380 42 1D+1 0.04493 -0.02887 -0.03580 -0.02806 -0.00938 43 1D-1 -0.00797 0.00336 0.00620 -0.00723 -0.00092 44 1D+2 0.02839 -0.01397 -0.02907 -0.00170 -0.02536 45 1D-2 -0.00979 0.00137 -0.01288 0.01702 -0.01399 46 14 C 1S 0.23486 0.08871 -0.00199 0.43910 -0.02211 47 1PX 0.04807 -0.10045 -0.01276 -0.11234 0.00022 48 1PY 0.07128 0.02478 0.03133 0.01361 -0.02598 49 1PZ -0.03119 -0.00378 -0.00086 -0.01423 -0.01594 50 15 H 1S 0.09896 0.02961 -0.00321 0.17470 -0.01940 51 16 H 1S 0.08055 0.03124 -0.01729 0.19317 0.00580 52 17 C 1S 0.15808 0.18675 0.35684 -0.09998 -0.26155 53 1PX 0.04324 -0.04694 0.10973 -0.03401 0.18840 54 1PY -0.07043 -0.05136 -0.06274 -0.03294 0.00347 55 1PZ -0.03865 -0.02782 -0.10839 0.04598 -0.06763 56 18 H 1S 0.06925 0.06543 0.13099 -0.02713 -0.11041 57 19 H 1S 0.04244 0.07005 0.12982 -0.06350 -0.12511 6 7 8 9 10 O O O O O Eigenvalues -- -0.91675 -0.87083 -0.80670 -0.78776 -0.71687 1 1 C 1S 0.03629 -0.19469 -0.09652 -0.27786 0.12585 2 1PX -0.16233 0.19861 0.00243 -0.06808 -0.12729 3 1PY -0.00940 -0.07081 0.26416 -0.21019 -0.11526 4 1PZ -0.02005 0.03664 -0.00778 -0.03372 -0.05080 5 2 C 1S 0.06082 -0.17408 0.25675 -0.08906 -0.17725 6 1PX 0.13282 0.18335 0.07188 -0.15284 0.13969 7 1PY 0.02579 0.13280 -0.01073 0.31351 -0.07144 8 1PZ 0.02315 0.04216 0.02149 -0.00813 0.04295 9 3 H 1S 0.14054 -0.03235 -0.09214 0.23355 0.07975 10 4 C 1S 0.32158 -0.12991 -0.10619 0.29634 0.15558 11 1PX -0.07392 -0.14235 -0.21252 -0.10414 0.21885 12 1PY -0.00094 -0.05813 0.04912 -0.17986 0.00892 13 1PZ -0.01012 -0.02392 -0.03724 -0.02996 0.02800 14 5 C 1S -0.28279 -0.14750 -0.15911 0.29612 -0.08838 15 1PX 0.13762 -0.12726 0.20074 0.07586 -0.25644 16 1PY 0.02518 0.02430 -0.04842 0.17451 -0.01267 17 1PZ 0.02250 -0.01732 0.03224 0.02048 -0.03237 18 6 C 1S -0.28152 0.25237 -0.13757 -0.21486 0.20194 19 1PX -0.03518 -0.12514 -0.02711 0.12415 -0.07232 20 1PY -0.14749 -0.12664 -0.21032 0.13570 0.16088 21 1PZ -0.01316 -0.02607 -0.01487 0.02624 -0.00024 22 7 C 1S 0.17381 0.28159 0.23897 -0.00889 -0.21957 23 1PX 0.10729 -0.14774 -0.04873 0.15952 0.08252 24 1PY -0.16598 0.07251 -0.05632 -0.24044 0.11953 25 1PZ 0.00812 -0.01865 -0.01235 0.01050 0.01784 26 8 H 1S -0.12243 -0.04089 -0.11560 0.23103 -0.02775 27 9 H 1S -0.13981 0.15257 -0.09412 -0.13353 0.17223 28 10 H 1S 0.08577 0.16988 0.14991 0.00681 -0.18706 29 11 O 1S -0.08373 -0.24309 -0.18645 -0.04578 -0.21342 30 1PX -0.12540 -0.14193 0.11613 0.04448 0.06446 31 1PY 0.17185 0.11876 -0.27790 -0.04799 -0.13051 32 1PZ 0.09448 0.11667 -0.06991 -0.01423 0.10098 33 12 O 1S 0.31525 -0.07375 -0.32436 -0.21793 -0.23228 34 1PX 0.00607 -0.01694 -0.07908 -0.06250 -0.10077 35 1PY 0.00098 -0.04314 0.02465 -0.01175 0.04706 36 1PZ -0.02634 0.02773 -0.04609 -0.02819 -0.09753 37 13 S 1S -0.20815 0.00454 0.34668 0.20731 0.26398 38 1PX 0.19768 -0.07303 -0.12415 -0.06901 -0.00260 39 1PY -0.02247 -0.17527 0.07640 -0.03444 0.07858 40 1PZ 0.02463 0.07025 -0.03676 -0.00274 -0.03212 41 1D 0 0.01543 0.01134 -0.01279 -0.00285 -0.00539 42 1D+1 0.03381 -0.02109 -0.01737 -0.01344 0.00242 43 1D-1 0.01241 -0.00376 -0.00401 -0.00722 0.01463 44 1D+2 0.02761 0.01450 -0.02148 -0.01442 -0.00335 45 1D-2 -0.00175 0.02552 -0.01194 0.00637 -0.00880 46 14 C 1S -0.28640 0.31239 -0.14563 0.07590 -0.24472 47 1PX -0.05556 0.08792 0.14103 0.16005 -0.04929 48 1PY -0.01419 -0.04061 0.14325 -0.10426 0.12486 49 1PZ 0.02117 0.02605 -0.06542 -0.03027 -0.12445 50 15 H 1S -0.11967 0.16412 -0.08370 0.03768 -0.18889 51 16 H 1S -0.12283 0.16057 -0.13167 0.10641 -0.16636 52 17 C 1S 0.31613 0.32926 -0.01611 0.07256 0.21352 53 1PX -0.00070 0.02272 -0.18230 -0.05140 0.05789 54 1PY 0.03981 0.06796 -0.11717 0.11139 0.06487 55 1PZ 0.00538 0.05845 0.09855 0.03177 0.19053 56 18 H 1S 0.13828 0.17869 0.00810 0.03657 0.21474 57 19 H 1S 0.15460 0.16839 -0.06451 0.10069 0.10416 11 12 13 14 15 O O O O O Eigenvalues -- -0.65353 -0.62149 -0.61065 -0.58661 -0.56317 1 1 C 1S -0.06682 -0.02993 0.05289 0.24022 -0.00071 2 1PX -0.20284 -0.05700 -0.09554 0.11239 -0.14558 3 1PY 0.07410 -0.08354 -0.21909 -0.03943 0.14483 4 1PZ -0.06863 0.14519 -0.09193 0.00676 0.18161 5 2 C 1S -0.06810 -0.06449 0.06236 -0.17870 0.13574 6 1PX -0.18134 -0.15382 -0.10697 -0.11732 -0.11780 7 1PY -0.12232 0.03147 0.21152 -0.14942 -0.12628 8 1PZ -0.08366 0.16314 -0.06382 -0.02186 0.10426 9 3 H 1S -0.18175 -0.13189 -0.03157 -0.22679 0.15308 10 4 C 1S -0.03356 -0.06301 -0.03999 -0.15562 0.03950 11 1PX -0.04289 -0.01423 0.28513 0.01588 0.05065 12 1PY 0.25687 0.15136 0.05910 0.20951 -0.18666 13 1PZ -0.00861 0.07692 0.01940 0.01007 0.10816 14 5 C 1S -0.03858 0.00530 -0.09332 0.15711 -0.03796 15 1PX 0.02195 0.05180 0.26973 -0.03156 0.09108 16 1PY -0.25995 -0.11299 -0.00570 0.28853 -0.05115 17 1PZ -0.02918 0.08366 0.01462 0.00833 0.08679 18 6 C 1S -0.03843 -0.03727 0.04112 -0.18074 0.02875 19 1PX 0.26517 0.15828 -0.17709 0.04852 -0.25157 20 1PY -0.10418 -0.14071 -0.23736 -0.03070 0.11476 21 1PZ 0.02720 0.05744 -0.05484 0.00389 0.02312 22 7 C 1S -0.04050 0.03242 -0.00470 0.16902 -0.07555 23 1PX 0.23238 0.07037 -0.19028 -0.19243 -0.17182 24 1PY 0.16725 0.12531 0.21913 -0.15780 -0.13101 25 1PZ 0.03850 0.05536 -0.03265 -0.04176 0.03287 26 8 H 1S -0.18614 -0.07278 -0.06732 0.28575 -0.06267 27 9 H 1S -0.20295 -0.15524 0.07100 -0.13241 0.20676 28 10 H 1S -0.20695 -0.07682 0.01290 0.26179 0.10781 29 11 O 1S -0.02301 0.05573 0.10688 -0.01671 0.07687 30 1PX -0.16805 0.41240 0.08590 0.06388 0.10214 31 1PY 0.25009 -0.12035 0.08076 0.18581 0.26316 32 1PZ 0.14112 -0.01844 -0.27510 0.09337 0.05606 33 12 O 1S -0.18006 0.05429 -0.06899 -0.11649 -0.27323 34 1PX -0.13691 0.07108 -0.00744 -0.09305 -0.26036 35 1PY -0.11129 0.13844 -0.00766 0.01880 -0.02213 36 1PZ -0.05833 0.04909 -0.15400 -0.11976 -0.23409 37 13 S 1S 0.12124 -0.11027 0.11821 0.06880 0.00580 38 1PX -0.00268 0.05912 0.10618 0.07577 0.25216 39 1PY -0.25135 0.26499 -0.01291 -0.02644 -0.04554 40 1PZ 0.08080 -0.02001 -0.15000 0.01186 0.07943 41 1D 0 0.02098 -0.01047 -0.01164 0.00639 0.02868 42 1D+1 -0.00669 -0.00283 0.02419 0.00891 0.03419 43 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0.00000 0.00000 41 42 43 44 45 41 1D 0 0.08268 42 1D+1 0.00000 0.06927 43 1D-1 0.00000 0.00000 0.02897 44 1D+2 0.00000 0.00000 0.00000 0.06667 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.10860 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 14 C 1S 1.13508 47 1PX 0.00000 1.09464 48 1PY 0.00000 0.00000 1.17680 49 1PZ 0.00000 0.00000 0.00000 1.20488 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.79209 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 16 H 1S 0.81069 52 17 C 1S 0.00000 1.09755 53 1PX 0.00000 0.00000 0.88349 54 1PY 0.00000 0.00000 0.00000 1.05143 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.98555 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 0.86360 57 19 H 1S 0.00000 0.84572 Gross orbital populations: 1 1 1 C 1S 1.08015 2 1PX 0.91934 3 1PY 0.94678 4 1PZ 0.96074 5 2 C 1S 1.10299 6 1PX 0.97856 7 1PY 0.98152 8 1PZ 1.03927 9 3 H 1S 0.84607 10 4 C 1S 1.10869 11 1PX 0.98508 12 1PY 1.07188 13 1PZ 1.04103 14 5 C 1S 1.10614 15 1PX 0.97010 16 1PY 1.06331 17 1PZ 0.98388 18 6 C 1S 1.10544 19 1PX 1.05209 20 1PY 0.99097 21 1PZ 1.01858 22 7 C 1S 1.10538 23 1PX 1.02330 24 1PY 1.00375 25 1PZ 0.97841 26 8 H 1S 0.85088 27 9 H 1S 0.84898 28 10 H 1S 0.85399 29 11 O 1S 1.86895 30 1PX 1.59222 31 1PY 1.50320 32 1PZ 1.59778 33 12 O 1S 1.88471 34 1PX 1.46037 35 1PY 1.69505 36 1PZ 1.65949 37 13 S 1S 1.84000 38 1PX 0.75959 39 1PY 0.76050 40 1PZ 1.06313 41 1D 0 0.08268 42 1D+1 0.06927 43 1D-1 0.02897 44 1D+2 0.06667 45 1D-2 0.10860 46 14 C 1S 1.13508 47 1PX 1.09464 48 1PY 1.17680 49 1PZ 1.20488 50 15 H 1S 0.79209 51 16 H 1S 0.81069 52 17 C 1S 1.09755 53 1PX 0.88349 54 1PY 1.05143 55 1PZ 0.98555 56 18 H 1S 0.86360 57 19 H 1S 0.84572 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.907011 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.102340 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.846068 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.206678 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.123439 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.167081 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 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 C 4.110840 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850885 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848979 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853986 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.562142 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.699622 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.779399 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.611402 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.792090 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.810690 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.018032 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.863598 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 H 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 O 0.000000 13 S 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.845718 Mulliken charges: 1 1 C 0.092989 2 C -0.102340 3 H 0.153932 4 C -0.206678 5 C -0.123439 6 C -0.167081 7 C -0.110840 8 H 0.149115 9 H 0.151021 10 H 0.146014 11 O -0.562142 12 O -0.699622 13 S 1.220601 14 C -0.611402 15 H 0.207910 16 H 0.189310 17 C -0.018032 18 H 0.136402 19 H 0.154282 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.092989 2 C -0.102340 4 C -0.052746 5 C 0.025676 6 C -0.016060 7 C 0.035174 11 O -0.562142 12 O -0.699622 13 S 1.220601 14 C -0.214182 17 C 0.272652 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0868 Y= -0.8266 Z= -0.6331 Tot= 4.2174 N-N= 3.410667896977D+02 E-N=-6.103378322845D+02 KE=-3.436847691745D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.159762 -0.937889 2 O -1.112291 -1.079599 3 O -1.071540 -0.938538 4 O -1.004082 -0.990073 5 O -0.982658 -0.936466 6 O -0.916753 -0.876759 7 O -0.870833 -0.846038 8 O -0.806704 -0.727206 9 O -0.787762 -0.760769 10 O -0.716874 -0.689343 11 O -0.653528 -0.585867 12 O -0.621492 -0.559809 13 O -0.610646 -0.550950 14 O -0.586607 -0.584591 15 O -0.563174 -0.500555 16 O -0.544524 -0.497313 17 O -0.535538 -0.492245 18 O -0.527467 -0.491698 19 O -0.518536 -0.446853 20 O -0.494398 -0.437371 21 O -0.476434 -0.434498 22 O -0.468015 -0.421078 23 O -0.456268 -0.360002 24 O -0.448990 -0.416121 25 O -0.406938 -0.292094 26 O -0.399257 -0.282682 27 O -0.366314 -0.388643 28 O -0.359071 -0.383915 29 O -0.326054 -0.275274 30 V -0.005192 -0.252434 31 V -0.002213 -0.275477 32 V 0.010354 -0.147054 33 V 0.030732 -0.158001 34 V 0.044784 -0.116274 35 V 0.083327 -0.234826 36 V 0.112773 -0.148425 37 V 0.123379 -0.197967 38 V 0.133295 -0.196823 39 V 0.156986 -0.230158 40 V 0.164074 -0.217075 41 V 0.168724 -0.170915 42 V 0.173511 -0.205782 43 V 0.175711 -0.223079 44 V 0.183136 -0.228178 45 V 0.190265 -0.240748 46 V 0.195214 -0.245290 47 V 0.199051 -0.258034 48 V 0.204285 -0.250296 49 V 0.207757 -0.123942 50 V 0.209970 -0.213505 51 V 0.213682 -0.148755 52 V 0.215014 -0.226654 53 V 0.217786 -0.228647 54 V 0.221411 -0.192292 55 V 0.230004 -0.123154 56 V 0.234148 -0.106424 57 V 0.266203 -0.030337 Total kinetic energy from orbitals=-3.436847691745D+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 -0.000000197 -0.000015623 -0.000086482 2 6 -0.000013130 -0.000009080 -0.000041813 3 1 -0.000007399 0.000006566 -0.000009007 4 6 -0.000049450 0.000017752 -0.000052052 5 6 0.000019855 -0.000011460 0.000078251 6 6 -0.000015846 0.000018396 0.000131280 7 6 -0.000012844 0.000021709 0.000066485 8 1 0.000005343 -0.000005313 0.000010930 9 1 0.000015068 -0.000003945 0.000021631 10 1 0.000001376 0.000004033 0.000009306 11 8 0.000003923 -0.000076420 -0.000146539 12 8 -0.000231817 0.000128522 0.000184744 13 16 0.000260397 0.000007699 0.000170966 14 6 0.000020364 -0.000081504 -0.000143205 15 1 -0.000010870 -0.000020085 -0.000056418 16 1 -0.000004156 0.000042333 -0.000017878 17 6 0.000015033 -0.000020874 -0.000098109 18 1 0.000002864 0.000001204 -0.000011824 19 1 0.000001486 -0.000003909 -0.000010267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260397 RMS 0.000074771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000319837 RMS 0.000098921 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00799 0.01292 0.01454 0.01661 0.02074 Eigenvalues --- 0.02090 0.02100 0.02105 0.02115 0.02117 Eigenvalues --- 0.02126 0.04306 0.06437 0.06663 0.06840 Eigenvalues --- 0.07360 0.10012 0.11109 0.11498 0.11780 Eigenvalues --- 0.14865 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.19113 0.22000 0.22278 0.22784 0.23267 Eigenvalues --- 0.23754 0.24631 0.31243 0.32388 0.32738 Eigenvalues --- 0.32946 0.33006 0.33073 0.34875 0.34892 Eigenvalues --- 0.34983 0.35008 0.36473 0.39020 0.40295 Eigenvalues --- 0.41554 0.44307 0.45351 0.45854 0.46128 Eigenvalues --- 0.89987 RFO step: Lambda=-4.11532705D-05 EMin= 7.99293195D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01062572 RMS(Int)= 0.00007007 Iteration 2 RMS(Cart)= 0.00008544 RMS(Int)= 0.00001063 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66294 -0.00002 0.00000 0.00029 0.00029 2.66323 R2 2.65411 0.00003 0.00000 0.00017 0.00017 2.65428 R3 2.80192 0.00003 0.00000 0.00050 0.00050 2.80241 R4 2.64593 -0.00006 0.00000 -0.00009 -0.00009 2.64583 R5 2.83924 0.00001 0.00000 -0.00019 -0.00019 2.83906 R6 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R7 2.63807 0.00001 0.00000 -0.00002 -0.00002 2.63805 R8 2.63921 -0.00004 0.00000 -0.00019 -0.00019 2.63902 R9 2.05878 -0.00001 0.00000 -0.00002 -0.00002 2.05876 R10 2.64450 -0.00001 0.00000 -0.00017 -0.00016 2.64434 R11 2.05702 -0.00002 0.00000 -0.00005 -0.00005 2.05697 R12 2.05850 0.00000 0.00000 -0.00001 -0.00001 2.05849 R13 3.17774 -0.00007 0.00000 -0.00047 -0.00047 3.17727 R14 2.70734 0.00000 0.00000 -0.00022 -0.00022 2.70712 R15 2.76639 -0.00006 0.00000 -0.00007 -0.00007 2.76632 R16 3.48226 -0.00007 0.00000 -0.00008 -0.00009 3.48217 R17 2.10141 -0.00006 0.00000 -0.00018 -0.00018 2.10123 R18 2.08924 -0.00004 0.00000 -0.00011 -0.00011 2.08912 R19 2.09146 -0.00001 0.00000 -0.00003 -0.00003 2.09143 R20 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 A1 2.08426 -0.00003 0.00000 -0.00055 -0.00055 2.08371 A2 2.09287 -0.00018 0.00000 0.00122 0.00119 2.09406 A3 2.10590 0.00020 0.00000 -0.00078 -0.00077 2.10514 A4 2.09510 0.00003 0.00000 0.00008 0.00009 2.09519 A5 2.07304 0.00003 0.00000 0.00132 0.00129 2.07433 A6 2.11419 -0.00007 0.00000 -0.00132 -0.00130 2.11289 A7 2.09461 0.00002 0.00000 -0.00014 -0.00014 2.09448 A8 2.09761 -0.00002 0.00000 0.00035 0.00035 2.09795 A9 2.09095 0.00000 0.00000 -0.00024 -0.00024 2.09070 A10 2.09698 0.00001 0.00000 0.00027 0.00026 2.09724 A11 2.09427 -0.00001 0.00000 -0.00017 -0.00017 2.09411 A12 2.09192 0.00000 0.00000 -0.00009 -0.00009 2.09184 A13 2.09366 0.00000 0.00000 -0.00019 -0.00019 2.09347 A14 2.09459 0.00000 0.00000 0.00007 0.00007 2.09466 A15 2.09493 0.00001 0.00000 0.00011 0.00011 2.09504 A16 2.09869 0.00001 0.00000 -0.00001 -0.00001 2.09867 A17 2.09185 0.00000 0.00000 0.00002 0.00002 2.09187 A18 2.09265 -0.00001 0.00000 0.00000 0.00000 2.09264 A19 2.09278 -0.00024 0.00000 -0.00130 -0.00134 2.09143 A20 1.91551 -0.00007 0.00000 -0.00208 -0.00207 1.91344 A21 1.77245 0.00009 0.00000 0.00074 0.00068 1.77314 A22 1.80585 -0.00020 0.00000 -0.00148 -0.00147 1.80438 A23 1.96015 0.00022 0.00000 0.00345 0.00341 1.96356 A24 1.92626 -0.00018 0.00000 -0.00175 -0.00174 1.92452 A25 1.96746 0.00006 0.00000 0.00021 0.00021 1.96768 A26 1.90113 -0.00014 0.00000 -0.00203 -0.00202 1.89911 A27 1.87643 -0.00001 0.00000 0.00037 0.00039 1.87682 A28 1.82643 0.00003 0.00000 -0.00058 -0.00058 1.82585 A29 1.90005 0.00028 0.00000 0.00156 0.00154 1.90159 A30 1.96488 -0.00007 0.00000 -0.00022 -0.00022 1.96467 A31 1.97920 -0.00004 0.00000 -0.00041 -0.00040 1.97880 A32 1.91501 -0.00017 0.00000 -0.00112 -0.00112 1.91390 A33 1.79412 -0.00001 0.00000 0.00042 0.00043 1.79455 A34 1.90251 0.00002 0.00000 -0.00021 -0.00021 1.90230 D1 0.00819 0.00006 0.00000 0.00313 0.00313 0.01132 D2 -3.08950 0.00002 0.00000 0.00114 0.00115 -3.08835 D3 -3.11469 0.00016 0.00000 0.00972 0.00972 -3.10497 D4 0.07080 0.00012 0.00000 0.00773 0.00773 0.07854 D5 3.13731 0.00000 0.00000 0.00046 0.00046 3.13776 D6 -0.01072 -0.00009 0.00000 -0.00422 -0.00422 -0.01495 D7 -0.02314 -0.00010 0.00000 -0.00616 -0.00615 -0.02929 D8 3.11201 -0.00019 0.00000 -0.01084 -0.01083 3.10118 D9 -0.77176 0.00014 0.00000 0.00643 0.00645 -0.76532 D10 1.35328 -0.00001 0.00000 0.00496 0.00496 1.35824 D11 -2.89467 -0.00006 0.00000 0.00322 0.00323 -2.89144 D12 2.38878 0.00024 0.00000 0.01310 0.01311 2.40189 D13 -1.76937 0.00009 0.00000 0.01163 0.01163 -1.75774 D14 0.26587 0.00004 0.00000 0.00989 0.00989 0.27577 D15 0.00211 0.00002 0.00000 0.00045 0.00045 0.00256 D16 -3.13593 -0.00003 0.00000 -0.00170 -0.00170 -3.13763 D17 3.09875 0.00006 0.00000 0.00255 0.00255 3.10129 D18 -0.03930 0.00001 0.00000 0.00040 0.00040 -0.03890 D19 0.87546 -0.00012 0.00000 -0.00941 -0.00942 0.86604 D20 -1.25194 -0.00005 0.00000 -0.00894 -0.00894 -1.26088 D21 2.86091 0.00001 0.00000 -0.00815 -0.00816 2.85276 D22 -2.22173 -0.00016 0.00000 -0.01146 -0.01146 -2.23319 D23 1.93405 -0.00009 0.00000 -0.01099 -0.01098 1.92307 D24 -0.23628 -0.00003 0.00000 -0.01020 -0.01020 -0.24648 D25 0.00297 0.00004 0.00000 0.00174 0.00174 0.00471 D26 -3.13811 0.00006 0.00000 0.00286 0.00286 -3.13526 D27 3.13814 -0.00005 0.00000 -0.00293 -0.00293 3.13521 D28 -0.00294 -0.00003 0.00000 -0.00182 -0.00181 -0.00476 D29 -0.00994 -0.00007 0.00000 -0.00296 -0.00297 -0.01291 D30 3.13707 -0.00004 0.00000 -0.00176 -0.00176 3.13531 D31 3.12811 -0.00002 0.00000 -0.00082 -0.00082 3.12729 D32 -0.00807 0.00001 0.00000 0.00039 0.00039 -0.00768 D33 0.00742 0.00004 0.00000 0.00188 0.00188 0.00930 D34 -3.13468 0.00002 0.00000 0.00076 0.00076 -3.13392 D35 -3.13959 0.00001 0.00000 0.00067 0.00067 -3.13892 D36 0.00149 -0.00001 0.00000 -0.00045 -0.00045 0.00104 D37 -1.53858 0.00032 0.00000 0.01863 0.01863 -1.51995 D38 0.36425 0.00011 0.00000 0.01660 0.01660 0.38086 D39 -1.06442 0.00002 0.00000 -0.00585 -0.00583 -1.07025 D40 1.09298 0.00000 0.00000 -0.00582 -0.00582 1.08716 D41 3.11514 -0.00005 0.00000 -0.00633 -0.00632 3.10882 D42 0.52663 -0.00021 0.00000 -0.01702 -0.01702 0.50961 D43 -1.61268 -0.00003 0.00000 -0.01566 -0.01566 -1.62833 D44 2.70072 0.00001 0.00000 -0.01419 -0.01419 2.68653 D45 2.51290 -0.00031 0.00000 -0.01949 -0.01950 2.49341 D46 0.37360 -0.00013 0.00000 -0.01813 -0.01813 0.35547 D47 -1.59620 -0.00009 0.00000 -0.01666 -0.01666 -1.61286 Item Value Threshold Converged? Maximum Force 0.000320 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.063859 0.001800 NO RMS Displacement 0.010622 0.001200 NO Predicted change in Energy=-2.073290D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.633076 -0.677581 0.231922 2 6 0 -0.864140 0.712653 0.225333 3 1 0 -1.542295 -2.631552 0.028448 4 6 0 -1.709924 -1.556239 0.028891 5 6 0 -2.159613 1.207059 0.031337 6 6 0 -3.226837 0.325431 -0.153079 7 6 0 -2.999228 -1.055241 -0.159531 8 1 0 -2.336508 2.282017 0.022735 9 1 0 -4.233915 0.712305 -0.297847 10 1 0 -3.831155 -1.742016 -0.310601 11 8 0 1.328434 1.256489 -0.551960 12 8 0 3.148664 -0.229173 0.498408 13 16 0 2.025637 -0.269362 -0.439739 14 6 0 0.731463 -1.200823 0.483833 15 1 0 0.965716 -1.158632 1.569979 16 1 0 0.835614 -2.268666 0.217317 17 6 0 0.306236 1.642762 0.374376 18 1 0 0.717254 1.646951 1.401951 19 1 0 0.081007 2.685258 0.071572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409320 0.000000 3 H 2.164736 3.417947 0.000000 4 C 1.404586 2.429364 1.088300 0.000000 5 C 2.433601 1.400115 3.887933 2.799650 0.000000 6 C 2.807463 2.423937 3.407988 2.423803 1.396512 7 C 2.427866 2.798601 2.154703 1.395997 2.420617 8 H 3.421207 2.161439 4.977346 3.889069 1.089450 9 H 3.895956 3.410147 4.304958 3.409337 2.157747 10 H 3.413951 3.887905 2.478933 2.156245 3.407054 11 O 2.864022 2.389000 4.867733 4.180962 3.536828 12 O 3.817544 4.130883 5.291255 5.058401 5.518942 13 S 2.772459 3.123697 4.304565 3.978703 4.462963 14 C 1.482973 2.504828 2.724764 2.508717 3.789587 15 H 2.139613 2.942474 3.291798 3.113212 4.210890 16 H 2.165367 3.431834 2.412842 2.650060 4.592019 17 C 2.507308 1.502364 4.669743 3.797087 2.527434 18 H 2.931861 2.181319 5.029678 4.246988 3.216900 19 H 3.441557 2.192742 5.559266 4.604297 2.684598 6 7 8 9 10 6 C 0.000000 7 C 1.399322 0.000000 8 H 2.156809 3.407302 0.000000 9 H 1.088501 2.160509 2.483329 0.000000 10 H 2.159711 1.089305 4.305569 2.487181 0.000000 11 O 4.666526 4.922068 3.848868 5.594679 5.972491 12 O 6.432653 6.237936 6.051401 7.484843 7.187563 13 S 5.293810 5.093661 5.074616 6.337648 6.040480 14 C 4.289901 3.788557 4.664251 5.378295 4.662778 15 H 4.769577 4.326971 5.013653 5.833124 5.185257 16 H 4.834256 4.039855 5.550580 5.903533 4.725970 17 C 3.807384 4.300043 2.741605 4.683012 5.389241 18 H 4.440764 4.853071 3.410426 5.317607 5.925028 19 H 4.069531 4.851039 2.451401 4.758945 5.920458 11 12 13 14 15 11 O 0.000000 12 O 2.573655 0.000000 13 S 1.681340 1.463874 0.000000 14 C 2.732696 2.605221 1.842686 0.000000 15 H 3.235274 2.603347 2.439918 1.111920 0.000000 16 H 3.641617 3.096570 2.417663 1.105516 1.754650 17 C 1.432548 3.405719 2.697284 2.877286 3.116438 18 H 2.084172 3.201248 2.962422 2.992150 2.821571 19 H 1.996559 4.252837 3.573906 3.961651 4.219410 16 17 18 19 16 H 0.000000 17 C 3.950212 0.000000 18 H 4.092606 1.106736 0.000000 19 H 5.013186 1.108700 1.803552 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 -0.603485 -0.662467 0.195630 2 6 0 -0.786457 0.734197 0.240740 3 1 0 -1.581500 -2.575695 -0.067293 4 6 0 -1.711885 -1.495985 -0.026983 5 6 0 -2.065845 1.279210 0.078111 6 6 0 -3.164556 0.441730 -0.126107 7 6 0 -2.984829 -0.944799 -0.183874 8 1 0 -2.205589 2.359205 0.109467 9 1 0 -4.158987 0.867725 -0.246405 10 1 0 -3.841354 -1.596899 -0.350358 11 8 0 1.416211 1.230237 -0.539977 12 8 0 3.193814 -0.353381 0.437767 13 16 0 2.061330 -0.321586 -0.489269 14 6 0 0.744473 -1.240712 0.414382 15 1 0 0.990207 -1.245426 1.498799 16 1 0 0.809187 -2.301274 0.109118 17 6 0 0.416684 1.617839 0.410234 18 1 0 0.837208 1.571223 1.432902 19 1 0 0.224760 2.677586 0.146952 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4215401 0.6898758 0.5680278 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0683534056 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: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 3\diels-alder\exo\Product\exoprod_optfreq_min_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000157 0.000224 0.000289 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789051097941E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008537 0.000091348 0.000120006 2 6 0.000136639 -0.000201345 -0.000143907 3 1 0.000017754 -0.000002090 -0.000119438 4 6 -0.000007191 -0.000000076 0.000252338 5 6 -0.000005474 0.000054671 0.000168247 6 6 -0.000042816 0.000008152 -0.000076458 7 6 -0.000009281 -0.000025950 0.000019056 8 1 0.000000319 0.000011808 -0.000030035 9 1 -0.000002569 -0.000001480 0.000040698 10 1 0.000008281 -0.000003580 -0.000023852 11 8 -0.000101854 -0.000148951 -0.000302637 12 8 0.000063371 0.000056760 0.000244951 13 16 -0.000026153 0.000045818 0.000127965 14 6 -0.000050497 0.000024042 -0.000377794 15 1 -0.000014026 -0.000016085 0.000129420 16 1 -0.000042712 0.000060729 -0.000123253 17 6 0.000081874 0.000020450 0.000044016 18 1 -0.000031071 0.000026055 0.000098621 19 1 0.000016868 -0.000000276 -0.000047947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377794 RMS 0.000106122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000207155 RMS 0.000068639 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.34D-05 DEPred=-2.07D-05 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 6.29D-02 DXNew= 5.0454D-01 1.8864D-01 Trust test= 1.61D+00 RLast= 6.29D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00237 0.01325 0.01462 0.01663 0.02037 Eigenvalues --- 0.02098 0.02103 0.02113 0.02115 0.02125 Eigenvalues --- 0.02461 0.04182 0.06437 0.06723 0.07011 Eigenvalues --- 0.07517 0.10065 0.11100 0.11508 0.11829 Eigenvalues --- 0.14871 0.15999 0.16000 0.16000 0.16002 Eigenvalues --- 0.19205 0.22000 0.22203 0.22792 0.23174 Eigenvalues --- 0.23670 0.24661 0.31269 0.32504 0.32738 Eigenvalues --- 0.32954 0.33070 0.33511 0.34878 0.34892 Eigenvalues --- 0.34984 0.35010 0.36488 0.39017 0.40414 Eigenvalues --- 0.41668 0.44339 0.45369 0.45859 0.46142 Eigenvalues --- 0.90468 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-4.34073540D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.67090 -1.67090 Iteration 1 RMS(Cart)= 0.02667147 RMS(Int)= 0.00045952 Iteration 2 RMS(Cart)= 0.00054178 RMS(Int)= 0.00010948 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00010948 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66323 -0.00015 0.00048 -0.00042 0.00004 2.66327 R2 2.65428 -0.00002 0.00028 -0.00010 0.00017 2.65445 R3 2.80241 -0.00016 0.00083 -0.00060 0.00023 2.80264 R4 2.64583 0.00004 -0.00015 0.00042 0.00025 2.64608 R5 2.83906 0.00003 -0.00031 -0.00014 -0.00042 2.83864 R6 2.05659 0.00000 -0.00004 0.00006 0.00002 2.05661 R7 2.63805 0.00001 -0.00003 -0.00004 -0.00005 2.63800 R8 2.63902 0.00005 -0.00032 0.00028 -0.00001 2.63901 R9 2.05876 0.00001 -0.00003 0.00011 0.00008 2.05884 R10 2.64434 0.00003 -0.00027 0.00006 -0.00018 2.64416 R11 2.05697 0.00000 -0.00009 0.00002 -0.00007 2.05690 R12 2.05849 0.00000 -0.00002 0.00001 -0.00002 2.05847 R13 3.17727 -0.00008 -0.00078 -0.00090 -0.00169 3.17558 R14 2.70712 0.00006 -0.00036 -0.00003 -0.00033 2.70679 R15 2.76632 0.00021 -0.00012 0.00067 0.00056 2.76688 R16 3.48217 -0.00013 -0.00015 -0.00083 -0.00104 3.48113 R17 2.10123 0.00012 -0.00030 0.00117 0.00087 2.10209 R18 2.08912 -0.00003 -0.00019 -0.00017 -0.00036 2.08877 R19 2.09143 0.00008 -0.00005 0.00068 0.00063 2.09205 R20 2.09514 0.00001 -0.00001 0.00008 0.00007 2.09521 A1 2.08371 0.00005 -0.00092 -0.00010 -0.00099 2.08272 A2 2.09406 -0.00009 0.00199 0.00258 0.00430 2.09836 A3 2.10514 0.00003 -0.00128 -0.00242 -0.00352 2.10162 A4 2.09519 0.00000 0.00014 -0.00019 -0.00002 2.09516 A5 2.07433 0.00005 0.00216 0.00187 0.00381 2.07814 A6 2.11289 -0.00005 -0.00218 -0.00173 -0.00372 2.10917 A7 2.09448 0.00001 -0.00023 -0.00020 -0.00041 2.09407 A8 2.09795 -0.00001 0.00058 0.00049 0.00101 2.09896 A9 2.09070 0.00000 -0.00040 -0.00019 -0.00058 2.09012 A10 2.09724 -0.00001 0.00043 0.00030 0.00068 2.09792 A11 2.09411 0.00001 -0.00028 -0.00008 -0.00033 2.09378 A12 2.09184 0.00000 -0.00015 -0.00023 -0.00035 2.09148 A13 2.09347 -0.00002 -0.00032 -0.00027 -0.00058 2.09289 A14 2.09466 0.00001 0.00012 0.00014 0.00025 2.09491 A15 2.09504 0.00001 0.00019 0.00014 0.00032 2.09536 A16 2.09867 -0.00001 -0.00002 -0.00020 -0.00022 2.09846 A17 2.09187 0.00000 0.00003 -0.00001 0.00001 2.09188 A18 2.09264 0.00001 -0.00001 0.00022 0.00021 2.09285 A19 2.09143 -0.00015 -0.00224 -0.00160 -0.00424 2.08719 A20 1.91344 0.00002 -0.00345 0.00002 -0.00331 1.91013 A21 1.77314 0.00003 0.00114 0.00114 0.00164 1.77478 A22 1.80438 -0.00007 -0.00246 0.00008 -0.00227 1.80211 A23 1.96356 0.00017 0.00570 0.00480 0.01011 1.97367 A24 1.92452 -0.00015 -0.00291 -0.00169 -0.00449 1.92003 A25 1.96768 -0.00001 0.00036 -0.00225 -0.00180 1.96588 A26 1.89911 -0.00006 -0.00338 -0.00066 -0.00397 1.89514 A27 1.87682 -0.00004 0.00065 -0.00126 -0.00044 1.87638 A28 1.82585 0.00006 -0.00098 0.00078 -0.00024 1.82560 A29 1.90159 0.00008 0.00257 -0.00050 0.00186 1.90345 A30 1.96467 -0.00004 -0.00036 0.00043 0.00005 1.96472 A31 1.97880 -0.00001 -0.00067 -0.00084 -0.00140 1.97740 A32 1.91390 0.00000 -0.00187 0.00208 0.00026 1.91416 A33 1.79455 -0.00002 0.00072 -0.00121 -0.00041 1.79414 A34 1.90230 0.00001 -0.00035 0.00002 -0.00035 1.90195 D1 0.01132 0.00003 0.00524 0.00246 0.00772 0.01904 D2 -3.08835 0.00002 0.00192 0.00404 0.00599 -3.08237 D3 -3.10497 0.00003 0.01624 -0.00025 0.01600 -3.08897 D4 0.07854 0.00002 0.01292 0.00133 0.01427 0.09281 D5 3.13776 -0.00007 0.00077 -0.00877 -0.00802 3.12974 D6 -0.01495 -0.00001 -0.00706 0.00130 -0.00579 -0.02073 D7 -0.02929 -0.00007 -0.01028 -0.00596 -0.01620 -0.04550 D8 3.10118 -0.00002 -0.01810 0.00410 -0.01397 3.08721 D9 -0.76532 0.00011 0.01077 0.01424 0.02515 -0.74017 D10 1.35824 0.00005 0.00829 0.01550 0.02379 1.38203 D11 -2.89144 0.00003 0.00539 0.01398 0.01946 -2.87198 D12 2.40189 0.00011 0.02191 0.01146 0.03349 2.43538 D13 -1.75774 0.00005 0.01943 0.01272 0.03212 -1.72561 D14 0.27577 0.00003 0.01653 0.01120 0.02780 0.30357 D15 0.00256 -0.00003 0.00075 -0.00466 -0.00392 -0.00136 D16 -3.13763 0.00000 -0.00284 0.00115 -0.00168 -3.13931 D17 3.10129 -0.00001 0.00425 -0.00619 -0.00198 3.09932 D18 -0.03890 0.00001 0.00067 -0.00037 0.00026 -0.03864 D19 0.86604 -0.00004 -0.01573 -0.00623 -0.02203 0.84402 D20 -1.26088 -0.00007 -0.01493 -0.00880 -0.02371 -1.28458 D21 2.85276 -0.00003 -0.01363 -0.00850 -0.02216 2.83059 D22 -2.23319 -0.00006 -0.01915 -0.00467 -0.02386 -2.25705 D23 1.92307 -0.00008 -0.01835 -0.00724 -0.02554 1.89753 D24 -0.24648 -0.00005 -0.01704 -0.00695 -0.02400 -0.27048 D25 0.00471 -0.00001 0.00291 -0.00289 0.00003 0.00475 D26 -3.13526 -0.00002 0.00477 -0.00488 -0.00009 -3.13535 D27 3.13521 0.00005 -0.00490 0.00715 0.00226 3.13747 D28 -0.00476 0.00003 -0.00303 0.00517 0.00214 -0.00262 D29 -0.01291 0.00001 -0.00496 0.00308 -0.00188 -0.01479 D30 3.13531 0.00000 -0.00293 0.00189 -0.00104 3.13427 D31 3.12729 -0.00002 -0.00137 -0.00272 -0.00412 3.12317 D32 -0.00768 -0.00002 0.00065 -0.00392 -0.00328 -0.01096 D33 0.00930 0.00001 0.00314 0.00069 0.00384 0.01314 D34 -3.13392 0.00002 0.00127 0.00268 0.00397 -3.12995 D35 -3.13892 0.00002 0.00112 0.00189 0.00300 -3.13593 D36 0.00104 0.00003 -0.00075 0.00388 0.00313 0.00417 D37 -1.51995 0.00020 0.03114 0.02099 0.05220 -1.46776 D38 0.38086 0.00015 0.02774 0.02160 0.04928 0.43013 D39 -1.07025 -0.00002 -0.00975 -0.00866 -0.01825 -1.08850 D40 1.08716 -0.00002 -0.00972 -0.00710 -0.01678 1.07038 D41 3.10882 -0.00002 -0.01056 -0.00681 -0.01728 3.09154 D42 0.50961 -0.00017 -0.02844 -0.02343 -0.05189 0.45772 D43 -1.62833 -0.00006 -0.02616 -0.02402 -0.05009 -1.67843 D44 2.68653 -0.00009 -0.02371 -0.02398 -0.04767 2.63886 D45 2.49341 -0.00016 -0.03257 -0.02298 -0.05563 2.43777 D46 0.35547 -0.00004 -0.03029 -0.02357 -0.05384 0.30163 D47 -1.61286 -0.00007 -0.02784 -0.02353 -0.05141 -1.66427 Item Value Threshold Converged? Maximum Force 0.000207 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.158050 0.001800 NO RMS Displacement 0.026646 0.001200 NO Predicted change in Energy=-3.861841D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.629776 -0.679340 0.218245 2 6 0 -0.859884 0.711086 0.215831 3 1 0 -1.542101 -2.631117 0.009427 4 6 0 -1.709511 -1.555817 0.020596 5 6 0 -2.157760 1.206579 0.040634 6 6 0 -3.228060 0.326668 -0.133844 7 6 0 -3.000708 -1.053856 -0.151403 8 1 0 -2.333867 2.281735 0.036855 9 1 0 -4.236771 0.714719 -0.262965 10 1 0 -3.834060 -1.739778 -0.298377 11 8 0 1.334306 1.245990 -0.566959 12 8 0 3.125744 -0.194910 0.582045 13 16 0 2.048634 -0.266652 -0.407136 14 6 0 0.731939 -1.210335 0.469923 15 1 0 0.951080 -1.194630 1.560390 16 1 0 0.834775 -2.272087 0.180345 17 6 0 0.309248 1.644563 0.350692 18 1 0 0.718161 1.667589 1.379214 19 1 0 0.081944 2.681233 0.029831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409341 0.000000 3 H 2.164573 3.417359 0.000000 4 C 1.404673 2.428752 1.088311 0.000000 5 C 2.433716 1.400246 3.886891 2.798600 0.000000 6 C 2.808398 2.424521 3.407562 2.423549 1.396505 7 C 2.428626 2.798751 2.154334 1.395972 2.420125 8 H 3.421227 2.161387 4.976320 3.888045 1.089490 9 H 3.896842 3.410663 4.304656 3.409220 2.157866 10 H 3.414508 3.888041 2.478367 2.156221 3.406747 11 O 2.860255 2.390262 4.861882 4.178537 3.544750 12 O 3.804070 4.103678 5.296392 5.054403 5.492970 13 S 2.781239 3.131060 4.319444 3.996068 4.479359 14 C 1.483093 2.508052 2.720650 2.506379 3.791587 15 H 2.136816 2.952827 3.268781 3.095185 4.211930 16 H 2.164068 3.431101 2.409907 2.648010 4.590850 17 C 2.509947 1.502144 4.671765 3.798261 2.524697 18 H 2.944972 2.181418 5.046184 4.257909 3.205503 19 H 3.440275 2.191600 5.555087 4.600216 2.681603 6 7 8 9 10 6 C 0.000000 7 C 1.399229 0.000000 8 H 2.156620 3.406800 0.000000 9 H 1.088464 2.160591 2.483239 0.000000 10 H 2.159747 1.089296 4.305291 2.487566 0.000000 11 O 4.674176 4.924868 3.859126 5.604602 5.974860 12 O 6.415245 6.229699 6.019830 7.466465 7.183358 13 S 5.316974 5.116732 5.088980 6.363190 6.065312 14 C 4.290514 3.787240 4.667041 5.378759 4.660358 15 H 4.759200 4.308907 5.019676 5.821000 5.162341 16 H 4.833101 4.037954 5.549611 5.902382 4.723404 17 C 3.805807 4.299927 2.736885 4.680542 5.389068 18 H 4.433968 4.855825 3.390277 5.306229 5.928505 19 H 4.065328 4.846285 2.448630 4.754388 5.915077 11 12 13 14 15 11 O 0.000000 12 O 2.570147 0.000000 13 S 1.680445 1.464169 0.000000 14 C 2.733405 2.602683 1.842133 0.000000 15 H 3.260230 2.585684 2.436580 1.112379 0.000000 16 H 3.631096 3.118424 2.416683 1.105327 1.754698 17 C 1.432371 3.371919 2.693048 2.888482 3.152195 18 H 2.084458 3.146560 2.949999 3.018186 2.877390 19 H 1.996119 4.223962 3.570551 3.969946 4.256796 16 17 18 19 16 H 0.000000 17 C 3.955419 0.000000 18 H 4.119701 1.107066 0.000000 19 H 5.012463 1.108739 1.803629 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 -0.604521 -0.664334 0.173394 2 6 0 -0.782494 0.732618 0.228989 3 1 0 -1.592149 -2.571426 -0.096725 4 6 0 -1.719057 -1.491984 -0.040876 5 6 0 -2.063369 1.282066 0.094244 6 6 0 -3.168264 0.449722 -0.097162 7 6 0 -2.992969 -0.936449 -0.172280 8 1 0 -2.199190 2.362277 0.135294 9 1 0 -4.163548 0.879424 -0.194734 10 1 0 -3.853452 -1.584893 -0.332456 11 8 0 1.418434 1.217048 -0.567630 12 8 0 3.171421 -0.333161 0.495170 13 16 0 2.077976 -0.325989 -0.478544 14 6 0 0.739937 -1.254611 0.382134 15 1 0 0.975496 -1.290192 1.468704 16 1 0 0.798741 -2.307119 0.049696 17 6 0 0.422576 1.616384 0.381310 18 1 0 0.847119 1.583586 1.403212 19 1 0 0.229505 2.672611 0.104883 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255136 0.6888839 0.5675371 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0977660287 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: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 3\diels-alder\exo\Product\exoprod_optfreq_min_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000464 0.000518 0.000742 Ang= 0.12 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) = -0.789508822841E-01 A.U. after 15 cycles NFock= 14 Conv=0.65D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027647 0.000446611 0.000294206 2 6 0.000139098 -0.000371939 -0.000139594 3 1 -0.000016193 -0.000027277 0.000038929 4 6 -0.000087765 -0.000115201 0.000035109 5 6 -0.000099335 0.000023322 -0.000148156 6 6 0.000034149 0.000050489 -0.000077650 7 6 0.000013492 -0.000057311 -0.000023160 8 1 -0.000021661 -0.000003107 0.000042475 9 1 0.000004178 0.000000121 0.000030160 10 1 0.000007615 0.000001876 0.000011832 11 8 -0.000131043 -0.000287629 -0.000330456 12 8 0.000402551 -0.000060873 0.000283013 13 16 -0.000374565 0.000104239 -0.000036486 14 6 0.000117747 0.000089423 -0.000286673 15 1 -0.000018782 -0.000016543 0.000245552 16 1 0.000000445 -0.000041997 -0.000263779 17 6 0.000091933 0.000206036 0.000319013 18 1 -0.000041052 -0.000009725 0.000025752 19 1 0.000006837 0.000069484 -0.000020089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000446611 RMS 0.000164496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000484354 RMS 0.000087293 Search for a local minimum. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.58D-05 DEPred=-3.86D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.77D-01 DXNew= 5.0454D-01 5.3239D-01 Trust test= 1.19D+00 RLast= 1.77D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00168 0.01365 0.01520 0.01666 0.02067 Eigenvalues --- 0.02100 0.02110 0.02114 0.02119 0.02129 Eigenvalues --- 0.02466 0.04140 0.06422 0.06693 0.07137 Eigenvalues --- 0.07731 0.10150 0.11173 0.11522 0.11866 Eigenvalues --- 0.14895 0.15999 0.16000 0.16001 0.16002 Eigenvalues --- 0.19475 0.22000 0.22281 0.22854 0.23116 Eigenvalues --- 0.23765 0.24752 0.31314 0.32578 0.32750 Eigenvalues --- 0.32955 0.33104 0.33557 0.34878 0.34892 Eigenvalues --- 0.34984 0.35011 0.36576 0.38991 0.40426 Eigenvalues --- 0.41665 0.44435 0.45407 0.45869 0.46143 Eigenvalues --- 0.90835 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.95090816D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.35721 -0.58944 0.23223 Iteration 1 RMS(Cart)= 0.01025158 RMS(Int)= 0.00007473 Iteration 2 RMS(Cart)= 0.00008288 RMS(Int)= 0.00003276 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003276 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66327 -0.00024 -0.00005 -0.00032 -0.00038 2.66289 R2 2.65445 0.00015 0.00002 0.00054 0.00056 2.65501 R3 2.80264 0.00000 -0.00003 0.00064 0.00060 2.80324 R4 2.64608 0.00012 0.00011 0.00025 0.00036 2.64644 R5 2.83864 0.00011 -0.00011 0.00026 0.00017 2.83881 R6 2.05661 0.00002 0.00001 0.00007 0.00008 2.05669 R7 2.63800 -0.00004 -0.00001 -0.00013 -0.00013 2.63787 R8 2.63901 -0.00002 0.00004 -0.00022 -0.00018 2.63884 R9 2.05884 0.00000 0.00003 -0.00003 0.00000 2.05884 R10 2.64416 0.00003 -0.00002 -0.00003 -0.00004 2.64412 R11 2.05690 -0.00001 -0.00001 -0.00005 -0.00006 2.05684 R12 2.05847 -0.00001 0.00000 -0.00004 -0.00004 2.05843 R13 3.17558 -0.00005 -0.00050 -0.00042 -0.00092 3.17466 R14 2.70679 0.00016 -0.00007 0.00022 0.00017 2.70696 R15 2.76688 0.00048 0.00022 0.00055 0.00077 2.76765 R16 3.48113 -0.00016 -0.00035 -0.00057 -0.00095 3.48018 R17 2.10209 0.00024 0.00035 0.00067 0.00102 2.10311 R18 2.08877 0.00011 -0.00010 0.00043 0.00033 2.08910 R19 2.09205 0.00001 0.00023 -0.00011 0.00012 2.09217 R20 2.09521 0.00007 0.00003 0.00026 0.00029 2.09550 A1 2.08272 0.00006 -0.00023 -0.00010 -0.00032 2.08240 A2 2.09836 0.00008 0.00126 0.00136 0.00255 2.10091 A3 2.10162 -0.00014 -0.00108 -0.00120 -0.00222 2.09940 A4 2.09516 -0.00003 -0.00003 -0.00009 -0.00011 2.09505 A5 2.07814 0.00003 0.00106 0.00055 0.00155 2.07969 A6 2.10917 0.00000 -0.00103 -0.00045 -0.00143 2.10774 A7 2.09407 0.00002 -0.00011 0.00007 -0.00004 2.09403 A8 2.09896 -0.00002 0.00028 0.00011 0.00037 2.09934 A9 2.09012 0.00000 -0.00015 -0.00020 -0.00035 2.08978 A10 2.09792 0.00001 0.00018 0.00017 0.00034 2.09826 A11 2.09378 0.00001 -0.00008 0.00003 -0.00005 2.09373 A12 2.09148 -0.00002 -0.00011 -0.00018 -0.00028 2.09120 A13 2.09289 0.00001 -0.00016 0.00002 -0.00013 2.09276 A14 2.09491 -0.00001 0.00007 -0.00005 0.00002 2.09493 A15 2.09536 0.00000 0.00009 0.00003 0.00012 2.09548 A16 2.09846 -0.00003 -0.00007 -0.00011 -0.00018 2.09828 A17 2.09188 0.00001 0.00000 0.00004 0.00004 2.09192 A18 2.09285 0.00002 0.00007 0.00006 0.00013 2.09299 A19 2.08719 0.00007 -0.00120 -0.00038 -0.00169 2.08550 A20 1.91013 0.00013 -0.00070 0.00117 0.00051 1.91064 A21 1.77478 -0.00003 0.00043 0.00046 0.00069 1.77547 A22 1.80211 0.00007 -0.00047 0.00046 0.00002 1.80214 A23 1.97367 0.00001 0.00282 0.00144 0.00413 1.97780 A24 1.92003 -0.00003 -0.00120 -0.00020 -0.00137 1.91867 A25 1.96588 -0.00003 -0.00069 -0.00104 -0.00169 1.96418 A26 1.89514 0.00006 -0.00095 0.00033 -0.00059 1.89455 A27 1.87638 -0.00007 -0.00025 -0.00151 -0.00169 1.87469 A28 1.82560 0.00008 0.00005 0.00095 0.00098 1.82658 A29 1.90345 -0.00019 0.00031 -0.00120 -0.00093 1.90251 A30 1.96472 0.00003 0.00007 0.00011 0.00018 1.96490 A31 1.97740 0.00004 -0.00041 0.00029 -0.00009 1.97731 A32 1.91416 0.00010 0.00035 0.00037 0.00074 1.91489 A33 1.79414 0.00004 -0.00025 0.00025 0.00002 1.79416 A34 1.90195 -0.00001 -0.00008 0.00018 0.00010 1.90205 D1 0.01904 -0.00004 0.00203 -0.00131 0.00072 0.01976 D2 -3.08237 -0.00003 0.00187 -0.00138 0.00051 -3.08186 D3 -3.08897 -0.00011 0.00346 -0.00306 0.00039 -3.08858 D4 0.09281 -0.00010 0.00330 -0.00313 0.00017 0.09299 D5 3.12974 0.00001 -0.00297 0.00279 -0.00019 3.12955 D6 -0.02073 0.00003 -0.00109 -0.00038 -0.00147 -0.02220 D7 -0.04550 0.00009 -0.00436 0.00459 0.00023 -0.04526 D8 3.08721 0.00010 -0.00248 0.00143 -0.00104 3.08617 D9 -0.74017 0.00004 0.00749 0.00735 0.01488 -0.72529 D10 1.38203 0.00009 0.00734 0.00863 0.01597 1.39800 D11 -2.87198 0.00016 0.00620 0.00905 0.01528 -2.85670 D12 2.43538 -0.00004 0.00892 0.00556 0.01450 2.44988 D13 -1.72561 0.00002 0.00877 0.00684 0.01560 -1.71001 D14 0.30357 0.00008 0.00763 0.00726 0.01491 0.31847 D15 -0.00136 0.00002 -0.00150 0.00203 0.00053 -0.00084 D16 -3.13931 -0.00001 -0.00021 -0.00163 -0.00184 -3.14115 D17 3.09932 0.00001 -0.00130 0.00213 0.00082 3.10013 D18 -0.03864 -0.00002 0.00000 -0.00154 -0.00155 -0.04018 D19 0.84402 0.00001 -0.00568 0.00027 -0.00542 0.83859 D20 -1.28458 0.00000 -0.00639 0.00057 -0.00582 -1.29041 D21 2.83059 -0.00004 -0.00602 0.00000 -0.00603 2.82456 D22 -2.25705 0.00002 -0.00586 0.00020 -0.00568 -2.26273 D23 1.89753 0.00001 -0.00657 0.00049 -0.00607 1.89146 D24 -0.27048 -0.00003 -0.00620 -0.00008 -0.00628 -0.27676 D25 0.00475 0.00000 -0.00039 0.00134 0.00095 0.00570 D26 -3.13535 0.00000 -0.00070 0.00219 0.00150 -3.13386 D27 3.13747 0.00002 0.00149 -0.00181 -0.00032 3.13716 D28 -0.00262 0.00001 0.00118 -0.00096 0.00022 -0.00240 D29 -0.01479 0.00001 0.00002 -0.00107 -0.00105 -0.01585 D30 3.13427 -0.00003 0.00004 -0.00253 -0.00250 3.13177 D31 3.12317 0.00004 -0.00128 0.00259 0.00131 3.12448 D32 -0.01096 0.00001 -0.00126 0.00113 -0.00013 -0.01109 D33 0.01314 -0.00002 0.00094 -0.00062 0.00031 0.01345 D34 -3.12995 -0.00002 0.00124 -0.00147 -0.00023 -3.13018 D35 -3.13593 0.00001 0.00092 0.00084 0.00176 -3.13417 D36 0.00417 0.00002 0.00122 -0.00001 0.00121 0.00538 D37 -1.46776 0.00000 0.01432 0.00626 0.02060 -1.44715 D38 0.43013 0.00011 0.01375 0.00738 0.02111 0.45124 D39 -1.08850 -0.00005 -0.00516 -0.00354 -0.00867 -1.09716 D40 1.07038 -0.00007 -0.00464 -0.00395 -0.00858 1.06181 D41 3.09154 -0.00002 -0.00470 -0.00346 -0.00814 3.08340 D42 0.45772 -0.00007 -0.01458 -0.00863 -0.02321 0.43450 D43 -1.67843 -0.00007 -0.01426 -0.00958 -0.02381 -1.70224 D44 2.63886 -0.00016 -0.01373 -0.01009 -0.02382 2.61503 D45 2.43777 0.00008 -0.01535 -0.00705 -0.02242 2.41535 D46 0.30163 0.00008 -0.01502 -0.00800 -0.02302 0.27861 D47 -1.66427 0.00000 -0.01450 -0.00852 -0.02303 -1.68730 Item Value Threshold Converged? Maximum Force 0.000484 0.000450 NO RMS Force 0.000087 0.000300 YES Maximum Displacement 0.058633 0.001800 NO RMS Displacement 0.010247 0.001200 NO Predicted change in Energy=-6.993085D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.628599 -0.679384 0.215175 2 6 0 -0.858280 0.710911 0.212592 3 1 0 -1.542708 -2.630919 0.009027 4 6 0 -1.709524 -1.555483 0.020268 5 6 0 -2.156751 1.206593 0.040862 6 6 0 -3.228023 0.327172 -0.129328 7 6 0 -3.001172 -1.053407 -0.147370 8 1 0 -2.332867 2.281754 0.038658 9 1 0 -4.237203 0.715565 -0.253380 10 1 0 -3.835209 -1.739215 -0.290780 11 8 0 1.335402 1.242655 -0.571806 12 8 0 3.116982 -0.181979 0.613072 13 16 0 2.056804 -0.264075 -0.394035 14 6 0 0.732575 -1.214273 0.463372 15 1 0 0.947038 -1.213942 1.555431 16 1 0 0.834267 -2.272082 0.158681 17 6 0 0.310111 1.646005 0.343640 18 1 0 0.718205 1.674871 1.372405 19 1 0 0.082285 2.680874 0.016859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409142 0.000000 3 H 2.164852 3.417266 0.000000 4 C 1.404969 2.428610 1.088355 0.000000 5 C 2.433628 1.400436 3.886459 2.798125 0.000000 6 C 2.808708 2.424839 3.407306 2.423347 1.396413 7 C 2.429082 2.798996 2.154095 1.395901 2.419933 8 H 3.421116 2.161530 4.975901 3.887581 1.089492 9 H 3.897108 3.410904 4.304430 3.409062 2.157768 10 H 3.414906 3.888265 2.478020 2.156165 3.406610 11 O 2.858474 2.389618 4.860603 4.177523 3.545673 12 O 3.799356 4.093940 5.298574 5.053028 5.483413 13 S 2.784782 3.133099 4.326766 4.003075 4.483977 14 C 1.483409 2.509989 2.718498 2.505317 3.793062 15 H 2.136508 2.960987 3.255461 3.087182 4.217394 16 H 2.163297 3.430141 2.408562 2.646421 4.589254 17 C 2.510998 1.502236 4.673006 3.799081 2.523919 18 H 2.948827 2.181672 5.050778 4.261142 3.202759 19 H 3.440352 2.191741 5.554801 4.599708 2.680926 6 7 8 9 10 6 C 0.000000 7 C 1.399208 0.000000 8 H 2.156366 3.406543 0.000000 9 H 1.088431 2.160618 2.482887 0.000000 10 H 2.159791 1.089274 4.305085 2.487758 0.000000 11 O 4.675333 4.925233 3.861165 5.606527 5.975428 12 O 6.408547 6.226514 6.008394 7.459247 7.181567 13 S 5.324382 5.125136 5.092906 6.371342 6.074745 14 C 4.291117 3.786787 4.668996 5.379284 4.659288 15 H 4.758632 4.302751 5.027750 5.819892 5.153086 16 H 4.831280 4.036017 5.548204 5.900477 4.721226 17 C 3.805445 4.300292 2.735421 4.679766 5.389423 18 H 4.432179 4.856643 3.384706 5.302784 5.929229 19 H 4.064409 4.845569 2.448006 4.753256 5.914270 11 12 13 14 15 11 O 0.000000 12 O 2.570515 0.000000 13 S 1.679958 1.464575 0.000000 14 C 2.733402 2.602583 1.841631 0.000000 15 H 3.272741 2.581017 2.436031 1.112919 0.000000 16 H 3.624654 3.128224 2.414991 1.105503 1.755930 17 C 1.432464 3.360453 2.691376 2.893786 3.170711 18 H 2.085113 3.127077 2.944770 3.028812 2.903636 19 H 1.996322 4.214354 3.569354 3.974220 4.276048 16 17 18 19 16 H 0.000000 17 C 3.957316 0.000000 18 H 4.130984 1.107128 0.000000 19 H 5.011722 1.108893 1.803868 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 -0.604924 -0.664890 0.166627 2 6 0 -0.780780 0.732007 0.225227 3 1 0 -1.597024 -2.570130 -0.102405 4 6 0 -1.721991 -1.490549 -0.044051 5 6 0 -2.061859 1.283228 0.097901 6 6 0 -3.168993 0.452857 -0.088399 7 6 0 -2.995938 -0.933373 -0.167153 8 1 0 -2.196355 2.363447 0.142984 9 1 0 -4.164375 0.884018 -0.177820 10 1 0 -3.858123 -1.580538 -0.323140 11 8 0 1.418266 1.212491 -0.577022 12 8 0 3.163236 -0.326688 0.515475 13 16 0 2.083864 -0.326572 -0.474442 14 6 0 0.738577 -1.260813 0.367581 15 1 0 0.971259 -1.314073 1.454600 16 1 0 0.794214 -2.308110 0.017994 17 6 0 0.424877 1.615915 0.372914 18 1 0 0.851054 1.586447 1.394303 19 1 0 0.231694 2.671378 0.093051 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4259753 0.6886177 0.5673987 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0993537705 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: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 3\diels-alder\exo\Product\exoprod_optfreq_min_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000023 0.000170 0.000285 Ang= -0.04 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) = -0.789613737802E-01 A.U. after 14 cycles NFock= 13 Conv=0.73D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038928 0.000329813 0.000113384 2 6 0.000105966 -0.000269433 -0.000123354 3 1 0.000003781 -0.000001550 0.000018669 4 6 -0.000078854 -0.000069504 0.000140911 5 6 -0.000119515 0.000001995 0.000023487 6 6 0.000033234 0.000100483 -0.000018493 7 6 0.000070071 -0.000106850 -0.000024399 8 1 0.000008199 0.000003365 -0.000028907 9 1 -0.000003124 0.000001315 -0.000039839 10 1 0.000002987 0.000002934 -0.000013003 11 8 -0.000017102 -0.000218612 -0.000179352 12 8 0.000211575 -0.000050995 0.000158576 13 16 -0.000227009 0.000126345 -0.000086559 14 6 0.000040269 0.000077280 -0.000025245 15 1 -0.000053234 -0.000017792 0.000046308 16 1 -0.000000240 -0.000035842 -0.000182413 17 6 0.000004745 0.000154375 0.000226128 18 1 -0.000029199 -0.000020448 -0.000025640 19 1 0.000008521 -0.000006881 0.000019738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329813 RMS 0.000107011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000259341 RMS 0.000058028 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.05D-05 DEPred=-6.99D-06 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 7.74D-02 DXNew= 8.4853D-01 2.3230D-01 Trust test= 1.50D+00 RLast= 7.74D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00122 0.01326 0.01439 0.01678 0.02050 Eigenvalues --- 0.02099 0.02111 0.02115 0.02119 0.02201 Eigenvalues --- 0.02601 0.04142 0.06428 0.06595 0.06998 Eigenvalues --- 0.07506 0.10179 0.11190 0.11510 0.11837 Eigenvalues --- 0.14836 0.16000 0.16000 0.16001 0.16012 Eigenvalues --- 0.19261 0.21999 0.22251 0.22803 0.23074 Eigenvalues --- 0.23846 0.24687 0.31296 0.32563 0.32768 Eigenvalues --- 0.33026 0.33095 0.33465 0.34878 0.34892 Eigenvalues --- 0.34986 0.35011 0.36575 0.38762 0.40387 Eigenvalues --- 0.41697 0.44166 0.45325 0.45857 0.46186 Eigenvalues --- 0.89767 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.03673285D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.77492 -0.66415 -0.57906 0.46829 Iteration 1 RMS(Cart)= 0.00771513 RMS(Int)= 0.00004028 Iteration 2 RMS(Cart)= 0.00004939 RMS(Int)= 0.00000734 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000734 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66289 -0.00021 -0.00042 -0.00036 -0.00078 2.66211 R2 2.65501 0.00005 0.00037 0.00011 0.00048 2.65549 R3 2.80324 -0.00007 0.00025 0.00004 0.00028 2.80352 R4 2.64644 0.00009 0.00035 0.00007 0.00042 2.64686 R5 2.83881 0.00003 0.00018 -0.00011 0.00008 2.83889 R6 2.05669 0.00000 0.00008 -0.00004 0.00003 2.05673 R7 2.63787 -0.00007 -0.00010 -0.00020 -0.00030 2.63757 R8 2.63884 -0.00003 -0.00005 -0.00023 -0.00028 2.63856 R9 2.05884 0.00000 0.00002 -0.00002 0.00000 2.05884 R10 2.64412 0.00008 0.00003 0.00021 0.00023 2.64435 R11 2.05684 0.00001 -0.00003 0.00002 -0.00001 2.05683 R12 2.05843 0.00000 -0.00003 -0.00001 -0.00003 2.05839 R13 3.17466 -0.00009 -0.00068 -0.00039 -0.00106 3.17360 R14 2.70696 0.00012 0.00020 0.00017 0.00037 2.70733 R15 2.76765 0.00026 0.00069 0.00007 0.00076 2.76841 R16 3.48018 -0.00007 -0.00081 0.00005 -0.00076 3.47942 R17 2.10311 0.00004 0.00097 -0.00047 0.00050 2.10361 R18 2.08910 0.00008 0.00027 0.00028 0.00055 2.08964 R19 2.09217 -0.00004 0.00017 -0.00035 -0.00018 2.09199 R20 2.09550 -0.00001 0.00024 -0.00019 0.00004 2.09555 A1 2.08240 0.00005 -0.00010 -0.00002 -0.00011 2.08229 A2 2.10091 0.00009 0.00189 0.00057 0.00247 2.10338 A3 2.09940 -0.00014 -0.00175 -0.00058 -0.00232 2.09707 A4 2.09505 -0.00001 -0.00013 0.00012 -0.00002 2.09503 A5 2.07969 -0.00001 0.00102 -0.00008 0.00096 2.08065 A6 2.10774 0.00001 -0.00091 -0.00001 -0.00093 2.10681 A7 2.09403 0.00000 -0.00001 -0.00010 -0.00011 2.09391 A8 2.09934 -0.00001 0.00024 0.00002 0.00026 2.09960 A9 2.08978 0.00001 -0.00022 0.00008 -0.00013 2.08964 A10 2.09826 -0.00001 0.00021 -0.00002 0.00020 2.09846 A11 2.09373 0.00000 0.00000 -0.00012 -0.00012 2.09361 A12 2.09120 0.00001 -0.00022 0.00014 -0.00008 2.09112 A13 2.09276 -0.00001 -0.00008 -0.00004 -0.00011 2.09264 A14 2.09493 0.00001 0.00001 0.00005 0.00006 2.09500 A15 2.09548 0.00000 0.00008 -0.00002 0.00005 2.09553 A16 2.09828 -0.00002 -0.00015 0.00000 -0.00015 2.09813 A17 2.09192 0.00001 0.00003 0.00005 0.00008 2.09200 A18 2.09299 0.00001 0.00013 -0.00006 0.00007 2.09306 A19 2.08550 0.00005 -0.00116 -0.00023 -0.00136 2.08414 A20 1.91064 0.00009 0.00099 0.00006 0.00105 1.91169 A21 1.77547 -0.00004 0.00040 0.00012 0.00053 1.77600 A22 1.80214 0.00001 0.00046 -0.00057 -0.00011 1.80202 A23 1.97780 -0.00001 0.00272 0.00050 0.00322 1.98102 A24 1.91867 -0.00002 -0.00074 -0.00021 -0.00096 1.91771 A25 1.96418 -0.00003 -0.00161 -0.00035 -0.00195 1.96223 A26 1.89455 0.00006 0.00005 0.00030 0.00035 1.89490 A27 1.87469 -0.00005 -0.00154 -0.00059 -0.00213 1.87256 A28 1.82658 0.00005 0.00101 0.00037 0.00137 1.82796 A29 1.90251 -0.00011 -0.00124 -0.00014 -0.00135 1.90117 A30 1.96490 0.00001 0.00024 -0.00018 0.00006 1.96496 A31 1.97731 0.00002 -0.00003 0.00025 0.00021 1.97752 A32 1.91489 0.00006 0.00112 -0.00053 0.00058 1.91548 A33 1.79416 0.00002 -0.00023 0.00058 0.00034 1.79449 A34 1.90205 -0.00001 0.00014 0.00006 0.00020 1.90225 D1 0.01976 -0.00005 -0.00005 -0.00230 -0.00236 0.01741 D2 -3.08186 -0.00004 0.00052 -0.00310 -0.00258 -3.08444 D3 -3.08858 -0.00008 -0.00248 -0.00109 -0.00358 -3.09216 D4 0.09299 -0.00008 -0.00191 -0.00188 -0.00380 0.08918 D5 3.12955 0.00001 -0.00125 0.00257 0.00132 3.13088 D6 -0.02220 0.00006 0.00020 0.00271 0.00292 -0.01928 D7 -0.04526 0.00005 0.00127 0.00138 0.00264 -0.04263 D8 3.08617 0.00011 0.00272 0.00152 0.00423 3.09039 D9 -0.72529 0.00001 0.01130 0.00276 0.01405 -0.71124 D10 1.39800 0.00007 0.01269 0.00334 0.01602 1.41403 D11 -2.85670 0.00010 0.01249 0.00344 0.01593 -2.84077 D12 2.44988 -0.00003 0.00881 0.00397 0.01277 2.46265 D13 -1.71001 0.00002 0.01020 0.00455 0.01475 -1.69526 D14 0.31847 0.00006 0.01000 0.00466 0.01465 0.33313 D15 -0.00084 -0.00001 -0.00024 0.00029 0.00005 -0.00078 D16 -3.14115 0.00003 -0.00082 0.00204 0.00122 -3.13993 D17 3.10013 -0.00001 -0.00078 0.00109 0.00032 3.10046 D18 -0.04018 0.00003 -0.00136 0.00285 0.00149 -0.03869 D19 0.83859 0.00002 -0.00223 0.00081 -0.00142 0.83717 D20 -1.29041 0.00002 -0.00295 0.00171 -0.00125 -1.29166 D21 2.82456 0.00000 -0.00331 0.00158 -0.00173 2.82284 D22 -2.26273 0.00003 -0.00167 0.00001 -0.00167 -2.26440 D23 1.89146 0.00002 -0.00239 0.00090 -0.00150 1.88996 D24 -0.27676 0.00000 -0.00275 0.00077 -0.00197 -0.27873 D25 0.00570 -0.00003 -0.00007 -0.00111 -0.00118 0.00452 D26 -3.13386 -0.00005 -0.00019 -0.00158 -0.00177 -3.13563 D27 3.13716 0.00002 0.00138 -0.00096 0.00041 3.13756 D28 -0.00240 0.00001 0.00126 -0.00144 -0.00018 -0.00258 D29 -0.01585 0.00004 0.00036 0.00134 0.00171 -0.01414 D30 3.13177 0.00004 -0.00123 0.00272 0.00149 3.13326 D31 3.12448 0.00000 0.00094 -0.00041 0.00054 3.12501 D32 -0.01109 0.00000 -0.00065 0.00097 0.00032 -0.01077 D33 0.01345 -0.00002 -0.00021 -0.00094 -0.00115 0.01230 D34 -3.13018 -0.00001 -0.00010 -0.00046 -0.00056 -3.13074 D35 -3.13417 -0.00002 0.00138 -0.00231 -0.00093 -3.13510 D36 0.00538 -0.00001 0.00150 -0.00184 -0.00034 0.00504 D37 -1.44715 0.00000 0.01302 0.00225 0.01527 -1.43188 D38 0.45124 0.00003 0.01404 0.00169 0.01574 0.46698 D39 -1.09716 -0.00002 -0.00600 -0.00099 -0.00701 -1.10417 D40 1.06181 -0.00004 -0.00578 -0.00166 -0.00744 1.05436 D41 3.08340 -0.00001 -0.00526 -0.00152 -0.00680 3.07660 D42 0.43450 -0.00002 -0.01577 -0.00250 -0.01827 0.41624 D43 -1.70224 -0.00003 -0.01667 -0.00278 -0.01946 -1.72170 D44 2.61503 -0.00010 -0.01710 -0.00306 -0.02016 2.59487 D45 2.41535 0.00006 -0.01441 -0.00258 -0.01698 2.39837 D46 0.27861 0.00006 -0.01531 -0.00286 -0.01817 0.26044 D47 -1.68730 -0.00001 -0.01574 -0.00314 -0.01888 -1.70618 Item Value Threshold Converged? Maximum Force 0.000259 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.039824 0.001800 NO RMS Displacement 0.007712 0.001200 NO Predicted change in Energy=-4.027708D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627829 -0.678889 0.214787 2 6 0 -0.857280 0.711023 0.211224 3 1 0 -1.543331 -2.630659 0.015298 4 6 0 -1.709795 -1.555131 0.024510 5 6 0 -2.156078 1.206766 0.040316 6 6 0 -3.227675 0.327614 -0.127992 7 6 0 -3.001355 -1.053212 -0.142958 8 1 0 -2.331802 2.281987 0.036223 9 1 0 -4.236695 0.716179 -0.252767 10 1 0 -3.835666 -1.739071 -0.284376 11 8 0 1.335182 1.241249 -0.574689 12 8 0 3.110506 -0.172968 0.633554 13 16 0 2.061893 -0.260928 -0.385681 14 6 0 0.733239 -1.217066 0.457291 15 1 0 0.945467 -1.231293 1.549963 16 1 0 0.833347 -2.270896 0.137607 17 6 0 0.310457 1.647242 0.340527 18 1 0 0.718516 1.678402 1.369139 19 1 0 0.082234 2.681294 0.011368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408729 0.000000 3 H 2.165028 3.417001 0.000000 4 C 1.405224 2.428394 1.088373 0.000000 5 C 2.433451 1.400659 3.886119 2.797766 0.000000 6 C 2.808869 2.425044 3.407187 2.423209 1.396265 7 C 2.429346 2.799111 2.153884 1.395741 2.419831 8 H 3.420847 2.161658 4.975562 3.887223 1.089493 9 H 3.897273 3.411123 4.304346 3.408952 2.157670 10 H 3.415167 3.888362 2.477807 2.156054 3.406523 11 O 2.857204 2.388659 4.860617 4.177400 3.545182 12 O 3.795586 4.086947 5.299122 5.051397 5.476542 13 S 2.787447 3.134097 4.332904 4.008597 4.486300 14 C 1.483559 2.511540 2.715948 2.503997 3.794336 15 H 2.136142 2.968958 3.241534 3.079334 4.224068 16 H 2.162285 3.428627 2.406863 2.644368 4.586967 17 C 2.511389 1.502276 4.673622 3.799536 2.523478 18 H 2.949915 2.181679 5.051421 4.261509 3.201797 19 H 3.440407 2.191939 5.555117 4.599873 2.680506 6 7 8 9 10 6 C 0.000000 7 C 1.399330 0.000000 8 H 2.156184 3.406458 0.000000 9 H 1.088427 2.160756 2.482718 0.000000 10 H 2.159930 1.089255 4.305032 2.487987 0.000000 11 O 4.674819 4.925088 3.860456 5.605814 5.975304 12 O 6.403364 6.223556 6.000194 7.453691 7.179455 13 S 5.328444 5.130605 5.094014 6.375314 6.080820 14 C 4.291553 3.786071 4.670669 5.379764 4.658052 15 H 4.760340 4.298267 5.037364 5.822138 5.146054 16 H 4.828529 4.033163 5.545916 5.897485 4.718112 17 C 3.805168 4.300500 2.734416 4.679259 5.389615 18 H 4.431529 4.856500 3.383108 5.301940 5.929065 19 H 4.063832 4.845500 2.446964 4.752325 5.914138 11 12 13 14 15 11 O 0.000000 12 O 2.571310 0.000000 13 S 1.679396 1.464979 0.000000 14 C 2.733246 2.602424 1.841229 0.000000 15 H 3.283212 2.578226 2.436130 1.113182 0.000000 16 H 3.618614 3.135717 2.413116 1.105792 1.757298 17 C 1.432659 3.352507 2.689985 2.897696 3.186210 18 H 2.085628 3.112920 2.940248 3.035692 2.924129 19 H 1.996765 4.207654 3.568385 3.977420 4.291943 16 17 18 19 16 H 0.000000 17 C 3.958080 0.000000 18 H 4.138456 1.107035 0.000000 19 H 5.010418 1.108916 1.803937 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 -0.605164 -0.665161 0.163048 2 6 0 -0.779426 0.731441 0.223490 3 1 0 -1.600703 -2.569432 -0.101526 4 6 0 -1.724254 -1.489679 -0.043019 5 6 0 -2.060464 1.284140 0.099753 6 6 0 -3.168911 0.455359 -0.084700 7 6 0 -2.997753 -0.931244 -0.163199 8 1 0 -2.193521 2.364525 0.145141 9 1 0 -4.163853 0.887819 -0.172690 10 1 0 -3.860998 -1.577432 -0.317235 11 8 0 1.417681 1.209950 -0.582386 12 8 0 3.157259 -0.323280 0.528789 13 16 0 2.087653 -0.326078 -0.472261 14 6 0 0.737705 -1.265753 0.355250 15 1 0 0.969007 -1.335733 1.441885 16 1 0 0.790186 -2.307761 -0.011139 17 6 0 0.426621 1.615161 0.369514 18 1 0 0.854202 1.585685 1.390216 19 1 0 0.233584 2.670628 0.089478 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4257668 0.6885828 0.5673915 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1081861362 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: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 3\diels-alder\exo\Product\exoprod_optfreq_min_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000232 0.000106 0.000218 Ang= -0.04 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) = -0.789668811785E-01 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050335 0.000111914 0.000030395 2 6 0.000022080 -0.000049353 -0.000026067 3 1 0.000005777 0.000003538 0.000034908 4 6 -0.000098571 -0.000043955 -0.000001428 5 6 -0.000094760 -0.000008543 -0.000046052 6 6 0.000024440 0.000081335 0.000030256 7 6 0.000060038 -0.000076929 -0.000011674 8 1 0.000014294 0.000005697 0.000003996 9 1 -0.000005991 -0.000009100 -0.000027883 10 1 -0.000011145 0.000008259 0.000009742 11 8 0.000073196 -0.000061011 -0.000030496 12 8 0.000002286 -0.000014066 -0.000007053 13 16 -0.000016481 0.000093717 -0.000024204 14 6 0.000009217 -0.000023431 0.000118059 15 1 -0.000019016 -0.000011485 -0.000079421 16 1 0.000009759 -0.000017737 -0.000044066 17 6 -0.000046239 0.000066457 0.000046232 18 1 0.000004560 -0.000009242 -0.000005033 19 1 0.000016220 -0.000046064 0.000029788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118059 RMS 0.000045619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081437 RMS 0.000022717 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.51D-06 DEPred=-4.03D-06 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 6.47D-02 DXNew= 8.4853D-01 1.9397D-01 Trust test= 1.37D+00 RLast= 6.47D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00127 0.01018 0.01396 0.01662 0.02004 Eigenvalues --- 0.02104 0.02111 0.02116 0.02120 0.02211 Eigenvalues --- 0.02514 0.04110 0.06426 0.06495 0.06907 Eigenvalues --- 0.07424 0.10206 0.11210 0.11494 0.11811 Eigenvalues --- 0.14788 0.16000 0.16001 0.16002 0.16030 Eigenvalues --- 0.19197 0.21999 0.22215 0.22743 0.23125 Eigenvalues --- 0.23784 0.24542 0.31278 0.32626 0.32897 Eigenvalues --- 0.32980 0.33110 0.33570 0.34878 0.34892 Eigenvalues --- 0.34986 0.35013 0.36619 0.38416 0.40339 Eigenvalues --- 0.41690 0.43962 0.45299 0.45833 0.46166 Eigenvalues --- 0.89670 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.79525539D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.52453 -0.66890 -0.03290 0.39593 -0.21866 Iteration 1 RMS(Cart)= 0.00228746 RMS(Int)= 0.00001535 Iteration 2 RMS(Cart)= 0.00000277 RMS(Int)= 0.00001522 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001522 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66211 -0.00003 -0.00030 0.00009 -0.00021 2.66190 R2 2.65549 0.00007 0.00018 0.00013 0.00031 2.65580 R3 2.80352 0.00002 0.00013 0.00004 0.00017 2.80370 R4 2.64686 0.00006 0.00011 0.00014 0.00024 2.64711 R5 2.83889 0.00002 0.00005 0.00004 0.00008 2.83897 R6 2.05673 0.00000 0.00000 -0.00001 -0.00001 2.05672 R7 2.63757 -0.00004 -0.00013 -0.00004 -0.00018 2.63739 R8 2.63856 -0.00003 -0.00016 0.00001 -0.00016 2.63840 R9 2.05884 0.00000 -0.00002 0.00003 0.00001 2.05885 R10 2.64435 0.00006 0.00012 0.00010 0.00022 2.64457 R11 2.05683 0.00001 0.00001 0.00002 0.00002 2.05685 R12 2.05839 0.00000 -0.00001 0.00002 0.00000 2.05840 R13 3.17360 -0.00006 -0.00023 -0.00014 -0.00037 3.17323 R14 2.70733 0.00006 0.00018 0.00005 0.00022 2.70755 R15 2.76841 0.00000 0.00018 -0.00009 0.00009 2.76850 R16 3.47942 0.00003 -0.00010 0.00032 0.00024 3.47965 R17 2.10361 -0.00008 -0.00008 -0.00027 -0.00035 2.10326 R18 2.08964 0.00003 0.00028 -0.00004 0.00023 2.08988 R19 2.09199 0.00000 -0.00023 0.00016 -0.00007 2.09192 R20 2.09555 -0.00006 -0.00003 -0.00022 -0.00025 2.09530 A1 2.08229 0.00000 0.00004 -0.00005 -0.00001 2.08227 A2 2.10338 0.00003 0.00043 0.00007 0.00053 2.10390 A3 2.09707 -0.00003 -0.00044 -0.00002 -0.00049 2.09659 A4 2.09503 0.00000 0.00003 0.00002 0.00004 2.09507 A5 2.08065 -0.00002 -0.00011 -0.00001 -0.00010 2.08055 A6 2.10681 0.00002 0.00009 0.00000 0.00007 2.10688 A7 2.09391 -0.00001 -0.00001 -0.00010 -0.00011 2.09380 A8 2.09960 0.00000 -0.00002 0.00002 0.00001 2.09960 A9 2.08964 0.00001 0.00003 0.00008 0.00011 2.08975 A10 2.09846 -0.00001 -0.00001 -0.00001 -0.00002 2.09844 A11 2.09361 -0.00001 -0.00003 -0.00011 -0.00015 2.09346 A12 2.09112 0.00002 0.00004 0.00013 0.00016 2.09128 A13 2.09264 0.00000 0.00002 0.00000 0.00002 2.09266 A14 2.09500 0.00001 0.00000 0.00011 0.00012 2.09511 A15 2.09553 -0.00002 -0.00002 -0.00011 -0.00013 2.09540 A16 2.09813 0.00000 -0.00002 0.00003 0.00001 2.09814 A17 2.09200 0.00001 0.00004 0.00009 0.00013 2.09212 A18 2.09306 -0.00001 -0.00002 -0.00012 -0.00013 2.09292 A19 2.08414 0.00001 -0.00001 -0.00015 -0.00010 2.08404 A20 1.91169 0.00001 0.00061 -0.00019 0.00041 1.91210 A21 1.77600 0.00001 0.00004 0.00022 0.00035 1.77635 A22 1.80202 -0.00001 0.00002 -0.00006 -0.00006 1.80197 A23 1.98102 -0.00002 0.00005 0.00014 0.00025 1.98127 A24 1.91771 0.00001 0.00011 0.00009 0.00018 1.91789 A25 1.96223 0.00000 -0.00041 0.00001 -0.00043 1.96180 A26 1.89490 0.00001 0.00053 -0.00020 0.00032 1.89521 A27 1.87256 0.00000 -0.00071 0.00006 -0.00068 1.87188 A28 1.82796 0.00001 0.00049 -0.00012 0.00038 1.82833 A29 1.90117 0.00000 -0.00057 0.00024 -0.00031 1.90086 A30 1.96496 0.00000 -0.00005 -0.00002 -0.00007 1.96489 A31 1.97752 0.00001 0.00028 -0.00001 0.00026 1.97778 A32 1.91548 0.00001 -0.00009 0.00008 -0.00002 1.91546 A33 1.79449 -0.00001 0.00034 -0.00021 0.00012 1.79462 A34 1.90225 0.00000 0.00010 -0.00008 0.00002 1.90227 D1 0.01741 -0.00002 -0.00202 -0.00039 -0.00241 0.01499 D2 -3.08444 -0.00003 -0.00224 -0.00074 -0.00298 -3.08742 D3 -3.09216 -0.00003 -0.00264 -0.00065 -0.00329 -3.09545 D4 0.08918 -0.00003 -0.00286 -0.00100 -0.00386 0.08533 D5 3.13088 0.00002 0.00224 -0.00004 0.00221 3.13309 D6 -0.01928 0.00002 0.00184 0.00023 0.00208 -0.01721 D7 -0.04263 0.00003 0.00288 0.00022 0.00310 -0.03953 D8 3.09039 0.00003 0.00248 0.00049 0.00297 3.09336 D9 -0.71124 0.00001 0.00217 0.00105 0.00320 -0.70804 D10 1.41403 0.00002 0.00297 0.00095 0.00392 1.41795 D11 -2.84077 0.00003 0.00341 0.00086 0.00425 -2.83652 D12 2.46265 0.00001 0.00154 0.00079 0.00231 2.46496 D13 -1.69526 0.00001 0.00233 0.00069 0.00303 -1.69224 D14 0.33313 0.00003 0.00277 0.00059 0.00335 0.33648 D15 -0.00078 0.00001 0.00074 0.00025 0.00100 0.00021 D16 -3.13993 0.00001 0.00083 -0.00015 0.00068 -3.13925 D17 3.10046 0.00001 0.00096 0.00061 0.00157 3.10202 D18 -0.03869 0.00001 0.00105 0.00020 0.00125 -0.03744 D19 0.83717 0.00002 0.00188 0.00051 0.00241 0.83958 D20 -1.29166 0.00002 0.00243 0.00026 0.00269 -1.28897 D21 2.82284 0.00001 0.00211 0.00040 0.00251 2.82535 D22 -2.26440 0.00001 0.00167 0.00016 0.00184 -2.26256 D23 1.88996 0.00001 0.00222 -0.00009 0.00212 1.89208 D24 -0.27873 0.00001 0.00190 0.00005 0.00194 -0.27679 D25 0.00452 0.00000 -0.00038 0.00007 -0.00032 0.00420 D26 -3.13563 0.00000 -0.00050 0.00020 -0.00031 -3.13594 D27 3.13756 -0.00001 -0.00078 0.00033 -0.00045 3.13712 D28 -0.00258 0.00000 -0.00090 0.00046 -0.00044 -0.00302 D29 -0.01414 0.00001 0.00073 0.00005 0.00078 -0.01335 D30 3.13326 0.00001 0.00094 -0.00015 0.00079 3.13405 D31 3.12501 0.00001 0.00064 0.00045 0.00110 3.12611 D32 -0.01077 0.00001 0.00085 0.00025 0.00111 -0.00967 D33 0.01230 -0.00001 -0.00092 -0.00021 -0.00113 0.01117 D34 -3.13074 -0.00001 -0.00080 -0.00034 -0.00113 -3.13188 D35 -3.13510 -0.00001 -0.00113 -0.00001 -0.00114 -3.13624 D36 0.00504 -0.00001 -0.00101 -0.00014 -0.00114 0.00390 D37 -1.43188 -0.00001 -0.00014 -0.00020 -0.00035 -1.43224 D38 0.46698 -0.00002 0.00010 -0.00023 -0.00012 0.46686 D39 -1.10417 0.00000 -0.00047 0.00021 -0.00027 -1.10444 D40 1.05436 0.00000 -0.00096 0.00039 -0.00057 1.05379 D41 3.07660 0.00000 -0.00071 0.00022 -0.00049 3.07611 D42 0.41624 0.00000 -0.00075 -0.00038 -0.00113 0.41511 D43 -1.72170 0.00000 -0.00131 -0.00044 -0.00176 -1.72346 D44 2.59487 -0.00001 -0.00179 -0.00023 -0.00202 2.59285 D45 2.39837 0.00002 -0.00007 -0.00052 -0.00059 2.39779 D46 0.26044 0.00001 -0.00063 -0.00058 -0.00122 0.25922 D47 -1.70618 0.00000 -0.00111 -0.00037 -0.00147 -1.70766 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.010501 0.001800 NO RMS Displacement 0.002288 0.001200 NO Predicted change in Energy=-5.322317D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627867 -0.678574 0.215569 2 6 0 -0.857363 0.711217 0.211058 3 1 0 -1.543858 -2.630683 0.020855 4 6 0 -1.710151 -1.555112 0.027245 5 6 0 -2.156066 1.206920 0.038269 6 6 0 -3.227535 0.327693 -0.129772 7 6 0 -3.001470 -1.053323 -0.141671 8 1 0 -2.331545 2.282180 0.032837 9 1 0 -4.236358 0.716091 -0.256751 10 1 0 -3.835973 -1.739209 -0.281838 11 8 0 1.335127 1.242633 -0.573574 12 8 0 3.110808 -0.173112 0.632864 13 16 0 2.061822 -0.259537 -0.386183 14 6 0 0.733511 -1.217216 0.455853 15 1 0 0.946525 -1.234412 1.548142 16 1 0 0.833256 -2.270184 0.132805 17 6 0 0.310217 1.647454 0.342135 18 1 0 0.718060 1.676871 1.370845 19 1 0 0.082195 2.681943 0.014657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408619 0.000000 3 H 2.165105 3.416979 0.000000 4 C 1.405391 2.428432 1.088369 0.000000 5 C 2.433499 1.400788 3.886167 2.797818 0.000000 6 C 2.808933 2.425072 3.407263 2.423234 1.396182 7 C 2.429413 2.799146 2.153860 1.395647 2.419873 8 H 3.420815 2.161690 4.975622 3.887284 1.089498 9 H 3.897355 3.411228 4.304359 3.408920 2.157676 10 H 3.415304 3.888400 2.477930 2.156047 3.406498 11 O 2.857819 2.388527 4.862559 4.178766 3.544581 12 O 3.795698 4.087338 5.299068 5.051569 5.477042 13 S 2.787854 3.133799 4.334622 4.009641 4.485670 14 C 1.483652 2.511903 2.715423 2.503870 3.794795 15 H 2.136216 2.971073 3.237929 3.077971 4.226806 16 H 2.162164 3.428274 2.406900 2.644124 4.586419 17 C 2.511261 1.502319 4.673678 3.799668 2.523679 18 H 2.948610 2.181639 5.049135 4.259951 3.202688 19 H 3.440586 2.192055 5.555905 4.600576 2.680684 6 7 8 9 10 6 C 0.000000 7 C 1.399447 0.000000 8 H 2.156214 3.406587 0.000000 9 H 1.088439 2.160790 2.482903 0.000000 10 H 2.159955 1.089257 4.305101 2.487857 0.000000 11 O 4.674608 4.925853 3.859129 5.605271 5.976350 12 O 6.403671 6.223714 6.000641 7.454055 7.179631 13 S 5.328028 5.130966 5.092895 6.374611 6.081472 14 C 4.291804 3.786024 4.671111 5.380063 4.657987 15 H 4.762179 4.298247 5.040666 5.824464 5.145477 16 H 4.827829 4.032520 5.545266 5.896658 4.717580 17 C 3.805280 4.300644 2.734492 4.679470 5.389779 18 H 4.431687 4.855570 3.384783 5.302681 5.927915 19 H 4.064193 4.846199 2.446689 4.752698 5.914942 11 12 13 14 15 11 O 0.000000 12 O 2.571550 0.000000 13 S 1.679201 1.465025 0.000000 14 C 2.733591 2.602504 1.841354 0.000000 15 H 3.284577 2.578413 2.436367 1.112999 0.000000 16 H 3.618111 3.136082 2.412763 1.105916 1.757507 17 C 1.432775 3.352953 2.689829 2.898007 3.188180 18 H 2.085689 3.113245 2.939816 3.035323 2.925611 19 H 1.996864 4.207851 3.568178 3.977726 4.293772 16 17 18 19 16 H 0.000000 17 C 3.957938 0.000000 18 H 4.138266 1.106998 0.000000 19 H 5.010150 1.108784 1.803812 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 -0.605308 -0.665213 0.163503 2 6 0 -0.779370 0.731318 0.223618 3 1 0 -1.601620 -2.569702 -0.097198 4 6 0 -1.724844 -1.489791 -0.041029 5 6 0 -2.060239 1.284359 0.098205 6 6 0 -3.168709 0.455783 -0.086398 7 6 0 -2.998023 -0.931132 -0.162457 8 1 0 -2.192867 2.364837 0.142734 9 1 0 -4.163414 0.888396 -0.176440 10 1 0 -3.861556 -1.577158 -0.315561 11 8 0 1.417954 1.210898 -0.580640 12 8 0 3.157463 -0.324628 0.528027 13 16 0 2.087582 -0.325229 -0.472799 14 6 0 0.737690 -1.266527 0.353235 15 1 0 0.969602 -1.340020 1.439321 16 1 0 0.789594 -2.307358 -0.016937 17 6 0 0.426718 1.614686 0.371856 18 1 0 0.853976 1.582931 1.392585 19 1 0 0.234143 2.670671 0.093984 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254791 0.6885694 0.5673295 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1009061586 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: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 3\diels-alder\exo\Product\exoprod_optfreq_min_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000243 -0.000004 0.000042 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) = -0.789677487660E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026949 0.000017591 -0.000009966 2 6 0.000014884 -0.000015872 0.000006268 3 1 0.000007475 0.000003634 0.000002795 4 6 -0.000039761 0.000011953 -0.000005056 5 6 -0.000030811 -0.000024789 0.000001621 6 6 0.000025075 0.000040135 0.000013679 7 6 0.000039053 -0.000026139 0.000002225 8 1 0.000009856 -0.000000309 -0.000005246 9 1 0.000000265 -0.000006958 -0.000008779 10 1 -0.000006328 0.000005109 0.000005471 11 8 0.000031442 -0.000007834 0.000019624 12 8 -0.000043350 0.000000217 -0.000032107 13 16 0.000032250 0.000024151 0.000011058 14 6 -0.000044341 -0.000005875 0.000040794 15 1 0.000008236 -0.000004402 -0.000027648 16 1 0.000002137 0.000011239 0.000002450 17 6 -0.000042010 -0.000009950 -0.000034761 18 1 0.000007364 -0.000005713 0.000009176 19 1 0.000001615 -0.000006187 0.000008404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044341 RMS 0.000020573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053360 RMS 0.000010803 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -8.68D-07 DEPred=-5.32D-07 R= 1.63D+00 Trust test= 1.63D+00 RLast= 1.41D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00123 0.00723 0.01368 0.01645 0.01974 Eigenvalues --- 0.02100 0.02112 0.02115 0.02123 0.02220 Eigenvalues --- 0.02536 0.04107 0.06423 0.06568 0.07026 Eigenvalues --- 0.07527 0.10225 0.11210 0.11481 0.11816 Eigenvalues --- 0.14780 0.15938 0.16000 0.16001 0.16003 Eigenvalues --- 0.19345 0.22000 0.22255 0.22764 0.23051 Eigenvalues --- 0.23703 0.24583 0.31378 0.32519 0.32693 Eigenvalues --- 0.32967 0.33074 0.33635 0.34879 0.34892 Eigenvalues --- 0.34986 0.35013 0.36629 0.38090 0.40369 Eigenvalues --- 0.41699 0.43766 0.45226 0.45795 0.46238 Eigenvalues --- 0.90295 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.20009326D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.23173 -0.25827 -0.03993 0.08530 -0.01882 Iteration 1 RMS(Cart)= 0.00051918 RMS(Int)= 0.00000124 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66190 -0.00003 0.00000 -0.00010 -0.00010 2.66181 R2 2.65580 0.00000 0.00003 -0.00001 0.00001 2.65582 R3 2.80370 -0.00002 0.00000 -0.00009 -0.00009 2.80360 R4 2.64711 -0.00001 0.00003 -0.00003 -0.00001 2.64710 R5 2.83897 -0.00002 0.00000 -0.00009 -0.00009 2.83888 R6 2.05672 0.00000 -0.00001 0.00000 -0.00001 2.05671 R7 2.63739 -0.00003 -0.00003 -0.00007 -0.00009 2.63730 R8 2.63840 -0.00004 -0.00002 -0.00009 -0.00010 2.63830 R9 2.05885 0.00000 0.00000 -0.00001 -0.00001 2.05885 R10 2.64457 0.00001 0.00004 0.00000 0.00004 2.64461 R11 2.05685 0.00000 0.00001 -0.00001 0.00000 2.05685 R12 2.05840 0.00000 0.00000 0.00000 0.00000 2.05840 R13 3.17323 -0.00003 -0.00003 -0.00004 -0.00007 3.17316 R14 2.70755 0.00000 0.00002 -0.00001 0.00001 2.70756 R15 2.76850 -0.00005 -0.00004 -0.00004 -0.00008 2.76842 R16 3.47965 0.00001 0.00012 0.00001 0.00012 3.47978 R17 2.10326 -0.00003 -0.00014 0.00002 -0.00013 2.10314 R18 2.08988 -0.00001 0.00001 -0.00004 -0.00003 2.08985 R19 2.09192 0.00001 -0.00001 0.00005 0.00004 2.09196 R20 2.09530 -0.00001 -0.00008 0.00003 -0.00005 2.09525 A1 2.08227 0.00000 0.00000 -0.00001 0.00000 2.08227 A2 2.10390 0.00000 -0.00003 0.00002 -0.00002 2.10389 A3 2.09659 0.00000 0.00003 -0.00001 0.00002 2.09661 A4 2.09507 0.00001 0.00002 0.00001 0.00003 2.09510 A5 2.08055 0.00000 -0.00008 0.00004 -0.00004 2.08051 A6 2.10688 -0.00001 0.00007 -0.00005 0.00002 2.10690 A7 2.09380 -0.00001 -0.00003 -0.00004 -0.00007 2.09373 A8 2.09960 0.00000 -0.00001 0.00000 -0.00001 2.09959 A9 2.08975 0.00001 0.00004 0.00004 0.00008 2.08983 A10 2.09844 0.00000 -0.00002 0.00001 -0.00001 2.09843 A11 2.09346 -0.00001 -0.00003 -0.00004 -0.00007 2.09339 A12 2.09128 0.00001 0.00005 0.00003 0.00009 2.09137 A13 2.09266 0.00000 0.00001 -0.00001 0.00000 2.09266 A14 2.09511 0.00001 0.00003 0.00004 0.00007 2.09518 A15 2.09540 -0.00001 -0.00003 -0.00003 -0.00006 2.09533 A16 2.09814 0.00000 0.00001 -0.00001 0.00001 2.09815 A17 2.09212 0.00001 0.00002 0.00004 0.00007 2.09219 A18 2.09292 -0.00001 -0.00004 -0.00004 -0.00007 2.09285 A19 2.08404 -0.00001 0.00004 0.00000 0.00004 2.08408 A20 1.91210 0.00000 -0.00003 -0.00003 -0.00006 1.91205 A21 1.77635 0.00000 0.00005 0.00002 0.00006 1.77641 A22 1.80197 -0.00001 -0.00005 -0.00004 -0.00009 1.80188 A23 1.98127 0.00000 -0.00011 0.00001 -0.00010 1.98117 A24 1.91789 0.00001 0.00007 0.00015 0.00023 1.91812 A25 1.96180 0.00000 0.00003 -0.00004 -0.00001 1.96180 A26 1.89521 -0.00001 0.00003 -0.00005 -0.00003 1.89519 A27 1.87188 0.00000 0.00000 -0.00008 -0.00007 1.87180 A28 1.82833 0.00000 -0.00002 0.00000 -0.00002 1.82831 A29 1.90086 0.00001 0.00006 0.00004 0.00010 1.90096 A30 1.96489 -0.00001 -0.00003 -0.00008 -0.00011 1.96478 A31 1.97778 0.00000 0.00003 0.00005 0.00008 1.97786 A32 1.91546 -0.00001 -0.00006 -0.00006 -0.00012 1.91534 A33 1.79462 0.00000 0.00001 0.00005 0.00007 1.79468 A34 1.90227 0.00000 -0.00001 0.00000 -0.00001 1.90226 D1 0.01499 0.00000 -0.00040 -0.00004 -0.00044 0.01456 D2 -3.08742 0.00000 -0.00054 -0.00004 -0.00059 -3.08801 D3 -3.09545 0.00000 -0.00039 -0.00006 -0.00046 -3.09590 D4 0.08533 0.00000 -0.00054 -0.00007 -0.00061 0.08472 D5 3.13309 0.00000 0.00034 0.00002 0.00036 3.13344 D6 -0.01721 0.00000 0.00039 -0.00012 0.00027 -0.01694 D7 -0.03953 0.00000 0.00033 0.00005 0.00037 -0.03915 D8 3.09336 0.00000 0.00038 -0.00010 0.00029 3.09365 D9 -0.70804 0.00000 -0.00015 0.00009 -0.00006 -0.70810 D10 1.41795 0.00000 -0.00013 0.00014 0.00001 1.41795 D11 -2.83652 0.00000 -0.00009 0.00021 0.00012 -2.83640 D12 2.46496 0.00001 -0.00014 0.00006 -0.00008 2.46489 D13 -1.69224 0.00000 -0.00012 0.00011 -0.00001 -1.69225 D14 0.33648 0.00001 -0.00008 0.00018 0.00010 0.33658 D15 0.00021 0.00000 0.00012 0.00013 0.00025 0.00046 D16 -3.13925 0.00000 0.00022 0.00009 0.00031 -3.13894 D17 3.10202 0.00000 0.00026 0.00014 0.00040 3.10242 D18 -0.03744 0.00001 0.00036 0.00010 0.00046 -0.03698 D19 0.83958 0.00000 0.00054 -0.00001 0.00053 0.84011 D20 -1.28897 0.00001 0.00060 0.00009 0.00069 -1.28828 D21 2.82535 0.00001 0.00061 0.00011 0.00072 2.82607 D22 -2.26256 0.00000 0.00040 -0.00002 0.00038 -2.26218 D23 1.89208 0.00000 0.00045 0.00008 0.00053 1.89261 D24 -0.27679 0.00001 0.00047 0.00010 0.00057 -0.27622 D25 0.00420 0.00000 -0.00010 0.00020 0.00009 0.00430 D26 -3.13594 0.00000 -0.00013 0.00023 0.00010 -3.13583 D27 3.13712 0.00000 -0.00005 0.00005 0.00000 3.13712 D28 -0.00302 0.00000 -0.00007 0.00009 0.00001 -0.00301 D29 -0.01335 0.00000 0.00017 -0.00006 0.00011 -0.01324 D30 3.13405 0.00000 0.00029 -0.00007 0.00022 3.13427 D31 3.12611 0.00000 0.00008 -0.00002 0.00005 3.12616 D32 -0.00967 0.00000 0.00019 -0.00004 0.00015 -0.00951 D33 0.01117 0.00000 -0.00018 -0.00011 -0.00028 0.01089 D34 -3.13188 0.00000 -0.00016 -0.00014 -0.00029 -3.13217 D35 -3.13624 -0.00001 -0.00030 -0.00009 -0.00039 -3.13662 D36 0.00390 -0.00001 -0.00028 -0.00012 -0.00040 0.00351 D37 -1.43224 0.00000 -0.00087 -0.00006 -0.00093 -1.43317 D38 0.46686 -0.00002 -0.00092 -0.00010 -0.00102 0.46584 D39 -1.10444 0.00001 0.00036 0.00013 0.00049 -1.10396 D40 1.05379 0.00000 0.00032 0.00002 0.00034 1.05413 D41 3.07611 0.00000 0.00028 0.00003 0.00031 3.07642 D42 0.41511 0.00000 0.00079 -0.00001 0.00078 0.41588 D43 -1.72346 0.00000 0.00075 -0.00017 0.00057 -1.72289 D44 2.59285 0.00000 0.00075 -0.00011 0.00065 2.59350 D45 2.39779 0.00000 0.00076 -0.00005 0.00071 2.39850 D46 0.25922 -0.00001 0.00072 -0.00021 0.00051 0.25972 D47 -1.70766 0.00000 0.00072 -0.00015 0.00058 -1.70708 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002063 0.001800 NO RMS Displacement 0.000519 0.001200 YES Predicted change in Energy=-3.839548D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627905 -0.678529 0.215683 2 6 0 -0.857416 0.711207 0.211036 3 1 0 -1.543880 -2.630670 0.021668 4 6 0 -1.710209 -1.555107 0.027609 5 6 0 -2.156060 1.206913 0.037841 6 6 0 -3.227476 0.327704 -0.130173 7 6 0 -3.001459 -1.053347 -0.141505 8 1 0 -2.331407 2.282189 0.032031 9 1 0 -4.236257 0.716032 -0.257676 10 1 0 -3.836041 -1.739198 -0.281387 11 8 0 1.335199 1.243063 -0.573106 12 8 0 3.111056 -0.173581 0.631772 13 16 0 2.061540 -0.259362 -0.386724 14 6 0 0.733484 -1.217076 0.455818 15 1 0 0.946881 -1.234227 1.547964 16 1 0 0.833244 -2.270028 0.132777 17 6 0 0.310088 1.647392 0.342607 18 1 0 0.717838 1.676219 1.371393 19 1 0 0.082113 2.682048 0.015717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408568 0.000000 3 H 2.165065 3.416904 0.000000 4 C 1.405397 2.428390 1.088364 0.000000 5 C 2.433470 1.400784 3.886137 2.797792 0.000000 6 C 2.808895 2.425012 3.407275 2.423215 1.396127 7 C 2.429369 2.799082 2.153859 1.395597 2.419843 8 H 3.420746 2.161638 4.975589 3.887255 1.089495 9 H 3.897316 3.411200 4.304339 3.408868 2.157665 10 H 3.415294 3.888338 2.478016 2.156045 3.406437 11 O 2.858055 2.388578 4.862988 4.179129 3.544495 12 O 3.795778 4.087620 5.298862 5.051556 5.477319 13 S 2.787778 3.133628 4.334621 4.009578 4.485350 14 C 1.483603 2.511803 2.715349 2.503849 3.794718 15 H 2.136288 2.971124 3.237827 3.078079 4.227041 16 H 2.162105 3.428151 2.406892 2.644111 4.586291 17 C 2.511145 1.502271 4.673544 3.799582 2.523646 18 H 2.948140 2.181537 5.048408 4.259417 3.202795 19 H 3.440580 2.192049 5.555975 4.600657 2.680658 6 7 8 9 10 6 C 0.000000 7 C 1.399469 0.000000 8 H 2.156215 3.406594 0.000000 9 H 1.088437 2.160769 2.482989 0.000000 10 H 2.159931 1.089259 4.305080 2.487748 0.000000 11 O 4.674620 4.926092 3.858752 5.605210 5.976680 12 O 6.403814 6.223728 6.000909 7.454230 7.179636 13 S 5.327678 5.130741 5.092428 6.374190 6.081322 14 C 4.291728 3.785948 4.670975 5.379991 4.657965 15 H 4.762460 4.298420 5.040874 5.824841 5.145664 16 H 4.827712 4.032430 5.545074 5.896511 4.717577 17 C 3.805188 4.300547 2.734397 4.679426 5.389689 18 H 4.431557 4.855158 3.385113 5.302724 5.927442 19 H 4.064185 4.846268 2.446473 4.752713 5.915033 11 12 13 14 15 11 O 0.000000 12 O 2.571436 0.000000 13 S 1.679164 1.464983 0.000000 14 C 2.733684 2.602439 1.841419 0.000000 15 H 3.284311 2.578378 2.436359 1.112932 0.000000 16 H 3.618292 3.135684 2.412751 1.105900 1.757428 17 C 1.432781 3.353353 2.689836 2.897802 3.187808 18 H 2.085625 3.113887 2.939895 3.034745 2.924780 19 H 1.996901 4.208163 3.568191 3.977580 4.293346 16 17 18 19 16 H 0.000000 17 C 3.957765 0.000000 18 H 4.137675 1.107019 0.000000 19 H 5.010086 1.108757 1.803800 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 -0.605322 -0.665209 0.163689 2 6 0 -0.779400 0.731273 0.223672 3 1 0 -1.601598 -2.569752 -0.096420 4 6 0 -1.724864 -1.489828 -0.040693 5 6 0 -2.060204 1.284342 0.097762 6 6 0 -3.168611 0.455790 -0.086912 7 6 0 -2.997967 -0.931182 -0.162411 8 1 0 -2.192703 2.364849 0.141917 9 1 0 -4.163277 0.888362 -0.177551 10 1 0 -3.861564 -1.577177 -0.315303 11 8 0 1.418141 1.211264 -0.579901 12 8 0 3.157666 -0.325124 0.527278 13 16 0 2.087369 -0.325065 -0.473042 14 6 0 0.737669 -1.266434 0.353372 15 1 0 0.969879 -1.339908 1.439326 16 1 0 0.789611 -2.307245 -0.016803 17 6 0 0.426613 1.614562 0.372511 18 1 0 0.853676 1.582201 1.393325 19 1 0 0.234129 2.670691 0.095232 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255106 0.6885917 0.5673345 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1030181850 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: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 3\diels-alder\exo\Product\exoprod_optfreq_min_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000049 -0.000003 0.000003 Ang= -0.01 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) = -0.789677987065E-01 A.U. after 11 cycles NFock= 10 Conv=0.66D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016711 0.000002915 0.000000431 2 6 0.000018483 -0.000005424 0.000004718 3 1 0.000003178 -0.000001983 -0.000003323 4 6 -0.000023256 -0.000008526 0.000000192 5 6 -0.000023715 0.000006301 -0.000000428 6 6 -0.000003664 0.000021236 0.000001092 7 6 0.000007438 -0.000020779 -0.000001944 8 1 0.000001770 0.000003235 -0.000002014 9 1 -0.000002127 -0.000002477 -0.000000678 10 1 -0.000003487 0.000000957 0.000001838 11 8 0.000008013 0.000002930 0.000004806 12 8 -0.000011539 0.000000077 -0.000012531 13 16 0.000015722 0.000008233 0.000009670 14 6 -0.000012731 -0.000008839 0.000002815 15 1 0.000005399 -0.000000013 -0.000000525 16 1 0.000002811 -0.000001427 0.000002074 17 6 -0.000005844 0.000000865 -0.000014900 18 1 0.000004736 0.000001421 0.000008699 19 1 0.000002101 0.000001298 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023715 RMS 0.000008759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025200 RMS 0.000005050 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -4.99D-08 DEPred=-3.84D-08 R= 1.30D+00 Trust test= 1.30D+00 RLast= 3.13D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00121 0.00720 0.01331 0.01639 0.01958 Eigenvalues --- 0.02035 0.02112 0.02113 0.02118 0.02242 Eigenvalues --- 0.02558 0.04140 0.06425 0.06521 0.06805 Eigenvalues --- 0.07363 0.09946 0.11196 0.11463 0.11828 Eigenvalues --- 0.14826 0.15440 0.16000 0.16002 0.16009 Eigenvalues --- 0.18810 0.21998 0.22242 0.22755 0.22861 Eigenvalues --- 0.23784 0.24545 0.31495 0.31845 0.32696 Eigenvalues --- 0.32954 0.33247 0.34021 0.34887 0.34901 Eigenvalues --- 0.34989 0.35044 0.36295 0.37993 0.40568 Eigenvalues --- 0.41685 0.43134 0.44991 0.45804 0.50527 Eigenvalues --- 0.88072 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.38637884D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.02108 0.02126 -0.06601 0.03064 -0.00698 Iteration 1 RMS(Cart)= 0.00007610 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66181 0.00001 0.00000 0.00001 0.00001 2.66182 R2 2.65582 0.00002 0.00001 0.00005 0.00005 2.65587 R3 2.80360 0.00000 0.00000 0.00000 0.00000 2.80360 R4 2.64710 0.00003 0.00000 0.00005 0.00006 2.64716 R5 2.83888 0.00001 0.00000 0.00001 0.00001 2.83890 R6 2.05671 0.00000 0.00000 0.00001 0.00001 2.05672 R7 2.63730 0.00000 0.00000 -0.00001 -0.00001 2.63728 R8 2.63830 0.00000 0.00000 0.00000 -0.00001 2.63829 R9 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 R10 2.64461 0.00002 0.00000 0.00004 0.00005 2.64466 R11 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R12 2.05840 0.00000 0.00000 0.00001 0.00001 2.05841 R13 3.17316 0.00000 0.00000 -0.00001 -0.00001 3.17315 R14 2.70756 0.00000 0.00000 0.00000 0.00000 2.70756 R15 2.76842 -0.00002 -0.00001 -0.00002 -0.00003 2.76839 R16 3.47978 0.00001 0.00002 0.00004 0.00006 3.47984 R17 2.10314 0.00000 -0.00002 0.00001 -0.00002 2.10312 R18 2.08985 0.00000 0.00000 0.00000 0.00000 2.08985 R19 2.09196 0.00001 0.00000 0.00003 0.00004 2.09200 R20 2.09525 0.00000 -0.00001 0.00001 0.00000 2.09524 A1 2.08227 0.00000 0.00000 -0.00001 -0.00001 2.08226 A2 2.10389 0.00000 -0.00002 0.00001 0.00000 2.10388 A3 2.09661 0.00001 0.00002 -0.00001 0.00001 2.09662 A4 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A5 2.08051 0.00000 -0.00002 0.00003 0.00001 2.08053 A6 2.10690 0.00000 0.00002 -0.00003 -0.00001 2.10689 A7 2.09373 0.00000 0.00000 -0.00002 -0.00003 2.09371 A8 2.09959 0.00000 0.00000 0.00001 0.00001 2.09960 A9 2.08983 0.00000 0.00001 0.00001 0.00002 2.08985 A10 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A11 2.09339 0.00000 -0.00001 -0.00002 -0.00002 2.09336 A12 2.09137 0.00000 0.00001 0.00001 0.00002 2.09139 A13 2.09266 0.00000 0.00000 0.00000 0.00000 2.09266 A14 2.09518 0.00000 0.00000 0.00002 0.00003 2.09521 A15 2.09533 0.00000 -0.00001 -0.00002 -0.00003 2.09531 A16 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A17 2.09219 0.00000 0.00001 0.00002 0.00002 2.09221 A18 2.09285 0.00000 -0.00001 -0.00002 -0.00003 2.09282 A19 2.08408 0.00000 0.00002 0.00000 0.00002 2.08410 A20 1.91205 0.00000 -0.00001 -0.00001 -0.00001 1.91203 A21 1.77641 0.00000 0.00001 0.00003 0.00004 1.77645 A22 1.80188 0.00000 0.00000 0.00000 0.00000 1.80188 A23 1.98117 0.00000 -0.00004 0.00002 -0.00002 1.98115 A24 1.91812 0.00000 0.00003 0.00003 0.00005 1.91817 A25 1.96180 0.00000 0.00002 0.00002 0.00004 1.96184 A26 1.89519 -0.00001 0.00000 -0.00006 -0.00006 1.89513 A27 1.87180 0.00000 0.00001 -0.00001 0.00000 1.87180 A28 1.82831 0.00000 -0.00001 -0.00001 -0.00002 1.82829 A29 1.90096 0.00000 0.00001 0.00004 0.00006 1.90102 A30 1.96478 0.00000 -0.00001 -0.00002 -0.00002 1.96476 A31 1.97786 0.00000 0.00001 0.00002 0.00003 1.97789 A32 1.91534 0.00000 -0.00001 -0.00003 -0.00004 1.91530 A33 1.79468 0.00000 0.00000 0.00000 -0.00001 1.79468 A34 1.90226 0.00000 0.00000 -0.00001 -0.00002 1.90224 D1 0.01456 0.00000 -0.00005 0.00000 -0.00005 0.01450 D2 -3.08801 0.00000 -0.00007 -0.00001 -0.00008 -3.08809 D3 -3.09590 0.00000 -0.00006 0.00001 -0.00005 -3.09595 D4 0.08472 0.00000 -0.00008 0.00000 -0.00008 0.08464 D5 3.13344 0.00000 0.00007 -0.00010 -0.00004 3.13341 D6 -0.01694 0.00000 0.00001 0.00000 0.00002 -0.01692 D7 -0.03915 0.00000 0.00008 -0.00012 -0.00004 -0.03919 D8 3.09365 0.00000 0.00002 -0.00001 0.00001 3.09366 D9 -0.70810 0.00000 -0.00009 0.00012 0.00003 -0.70807 D10 1.41795 0.00000 -0.00010 0.00009 -0.00002 1.41794 D11 -2.83640 0.00000 -0.00009 0.00010 0.00001 -2.83638 D12 2.46489 0.00000 -0.00010 0.00014 0.00003 2.46492 D13 -1.69225 0.00000 -0.00011 0.00010 -0.00001 -1.69226 D14 0.33658 0.00000 -0.00010 0.00012 0.00002 0.33660 D15 0.00046 0.00000 0.00005 0.00000 0.00005 0.00051 D16 -3.13894 0.00000 -0.00001 0.00010 0.00009 -3.13885 D17 3.10242 0.00000 0.00007 0.00001 0.00008 3.10250 D18 -0.03698 0.00000 0.00002 0.00011 0.00013 -0.03685 D19 0.84011 0.00000 0.00011 -0.00009 0.00002 0.84013 D20 -1.28828 0.00000 0.00012 -0.00007 0.00005 -1.28824 D21 2.82607 0.00000 0.00012 -0.00006 0.00006 2.82613 D22 -2.26218 0.00000 0.00009 -0.00010 -0.00001 -2.26219 D23 1.89261 0.00000 0.00009 -0.00008 0.00001 1.89263 D24 -0.27622 0.00000 0.00010 -0.00006 0.00003 -0.27619 D25 0.00430 0.00000 0.00002 0.00001 0.00003 0.00432 D26 -3.13583 0.00000 0.00004 0.00000 0.00005 -3.13579 D27 3.13712 0.00000 -0.00003 0.00011 0.00008 3.13720 D28 -0.00301 0.00000 -0.00001 0.00011 0.00010 -0.00291 D29 -0.01324 0.00000 -0.00001 0.00001 0.00000 -0.01324 D30 3.13427 0.00000 -0.00001 0.00005 0.00003 3.13430 D31 3.12616 0.00000 0.00004 -0.00009 -0.00005 3.12611 D32 -0.00951 0.00000 0.00004 -0.00005 -0.00001 -0.00953 D33 0.01089 0.00000 -0.00002 -0.00001 -0.00003 0.01085 D34 -3.13217 0.00000 -0.00004 -0.00001 -0.00005 -3.13222 D35 -3.13662 0.00000 -0.00002 -0.00005 -0.00007 -3.13669 D36 0.00351 0.00000 -0.00004 -0.00005 -0.00009 0.00342 D37 -1.43317 0.00000 -0.00025 0.00003 -0.00022 -1.43338 D38 0.46584 0.00000 -0.00025 0.00004 -0.00021 0.46563 D39 -1.10396 0.00000 0.00010 0.00006 0.00017 -1.10379 D40 1.05413 0.00000 0.00010 0.00005 0.00015 1.05428 D41 3.07642 0.00000 0.00009 0.00002 0.00011 3.07653 D42 0.41588 0.00000 0.00024 -0.00013 0.00011 0.41600 D43 -1.72289 0.00000 0.00023 -0.00014 0.00009 -1.72279 D44 2.59350 0.00000 0.00024 -0.00009 0.00015 2.59364 D45 2.39850 0.00000 0.00024 -0.00013 0.00011 2.39860 D46 0.25972 0.00000 0.00023 -0.00014 0.00009 0.25982 D47 -1.70708 0.00000 0.00024 -0.00009 0.00014 -1.70693 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000305 0.001800 YES RMS Displacement 0.000076 0.001200 YES Predicted change in Energy=-5.449525D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4086 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4054 -DE/DX = 0.0 ! ! R3 R(1,14) 1.4836 -DE/DX = 0.0 ! ! R4 R(2,5) 1.4008 -DE/DX = 0.0 ! ! R5 R(2,17) 1.5023 -DE/DX = 0.0 ! ! R6 R(3,4) 1.0884 -DE/DX = 0.0 ! ! R7 R(4,7) 1.3956 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3961 -DE/DX = 0.0 ! ! R9 R(5,8) 1.0895 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3995 -DE/DX = 0.0 ! ! R11 R(6,9) 1.0884 -DE/DX = 0.0 ! ! R12 R(7,10) 1.0893 -DE/DX = 0.0 ! ! R13 R(11,13) 1.6792 -DE/DX = 0.0 ! ! R14 R(11,17) 1.4328 -DE/DX = 0.0 ! ! R15 R(12,13) 1.465 -DE/DX = 0.0 ! ! R16 R(13,14) 1.8414 -DE/DX = 0.0 ! ! R17 R(14,15) 1.1129 -DE/DX = 0.0 ! ! R18 R(14,16) 1.1059 -DE/DX = 0.0 ! ! R19 R(17,18) 1.107 -DE/DX = 0.0 ! ! R20 R(17,19) 1.1088 -DE/DX = 0.0 ! ! A1 A(2,1,4) 119.3052 -DE/DX = 0.0 ! ! A2 A(2,1,14) 120.5438 -DE/DX = 0.0 ! ! A3 A(4,1,14) 120.1269 -DE/DX = 0.0 ! ! A4 A(1,2,5) 120.0405 -DE/DX = 0.0 ! ! A5 A(1,2,17) 119.2046 -DE/DX = 0.0 ! ! A6 A(5,2,17) 120.7165 -DE/DX = 0.0 ! ! A7 A(1,4,3) 119.962 -DE/DX = 0.0 ! ! A8 A(1,4,7) 120.2978 -DE/DX = 0.0 ! ! A9 A(3,4,7) 119.7382 -DE/DX = 0.0 ! ! A10 A(2,5,6) 120.2311 -DE/DX = 0.0 ! ! A11 A(2,5,8) 119.9422 -DE/DX = 0.0 ! ! A12 A(6,5,8) 119.8266 -DE/DX = 0.0 ! ! A13 A(5,6,7) 119.9005 -DE/DX = 0.0 ! ! A14 A(5,6,9) 120.0448 -DE/DX = 0.0 ! ! A15 A(7,6,9) 120.0538 -DE/DX = 0.0 ! ! A16 A(4,7,6) 120.2149 -DE/DX = 0.0 ! ! A17 A(4,7,10) 119.8736 -DE/DX = 0.0 ! ! A18 A(6,7,10) 119.9115 -DE/DX = 0.0 ! ! A19 A(13,11,17) 119.409 -DE/DX = 0.0 ! ! A20 A(11,13,12) 109.5521 -DE/DX = 0.0 ! ! A21 A(11,13,14) 101.781 -DE/DX = 0.0 ! ! A22 A(12,13,14) 103.24 -DE/DX = 0.0 ! ! A23 A(1,14,13) 113.5125 -DE/DX = 0.0 ! ! A24 A(1,14,15) 109.9 -DE/DX = 0.0 ! ! A25 A(1,14,16) 112.4028 -DE/DX = 0.0 ! ! A26 A(13,14,15) 108.5863 -DE/DX = 0.0 ! ! A27 A(13,14,16) 107.2465 -DE/DX = 0.0 ! ! A28 A(15,14,16) 104.7547 -DE/DX = 0.0 ! ! A29 A(2,17,11) 108.917 -DE/DX = 0.0 ! ! A30 A(2,17,18) 112.5738 -DE/DX = 0.0 ! ! A31 A(2,17,19) 113.3231 -DE/DX = 0.0 ! ! A32 A(11,17,18) 109.7409 -DE/DX = 0.0 ! ! A33 A(11,17,19) 102.8278 -DE/DX = 0.0 ! ! A34 A(18,17,19) 108.9913 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) 0.8339 -DE/DX = 0.0 ! ! D2 D(4,1,2,17) -176.9297 -DE/DX = 0.0 ! ! D3 D(14,1,2,5) -177.3821 -DE/DX = 0.0 ! ! D4 D(14,1,2,17) 4.8542 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 179.533 -DE/DX = 0.0 ! ! D6 D(2,1,4,7) -0.9705 -DE/DX = 0.0 ! ! D7 D(14,1,4,3) -2.2433 -DE/DX = 0.0 ! ! D8 D(14,1,4,7) 177.2531 -DE/DX = 0.0 ! ! D9 D(2,1,14,13) -40.571 -DE/DX = 0.0 ! ! D10 D(2,1,14,15) 81.2426 -DE/DX = 0.0 ! ! D11 D(2,1,14,16) -162.5137 -DE/DX = 0.0 ! ! D12 D(4,1,14,13) 141.2276 -DE/DX = 0.0 ! ! D13 D(4,1,14,15) -96.9588 -DE/DX = 0.0 ! ! D14 D(4,1,14,16) 19.2849 -DE/DX = 0.0 ! ! D15 D(1,2,5,6) 0.0263 -DE/DX = 0.0 ! ! D16 D(1,2,5,8) -179.848 -DE/DX = 0.0 ! ! D17 D(17,2,5,6) 177.7557 -DE/DX = 0.0 ! ! D18 D(17,2,5,8) -2.1186 -DE/DX = 0.0 ! ! D19 D(1,2,17,11) 48.1349 -DE/DX = 0.0 ! ! D20 D(1,2,17,18) -73.8131 -DE/DX = 0.0 ! ! D21 D(1,2,17,19) 161.9219 -DE/DX = 0.0 ! ! D22 D(5,2,17,11) -129.6133 -DE/DX = 0.0 ! ! D23 D(5,2,17,18) 108.4387 -DE/DX = 0.0 ! ! D24 D(5,2,17,19) -15.8263 -DE/DX = 0.0 ! ! D25 D(1,4,7,6) 0.2461 -DE/DX = 0.0 ! ! D26 D(1,4,7,10) -179.6701 -DE/DX = 0.0 ! ! D27 D(3,4,7,6) 179.7437 -DE/DX = 0.0 ! ! D28 D(3,4,7,10) -0.1725 -DE/DX = 0.0 ! ! D29 D(2,5,6,7) -0.7586 -DE/DX = 0.0 ! ! D30 D(2,5,6,9) 179.5803 -DE/DX = 0.0 ! ! D31 D(8,5,6,7) 179.116 -DE/DX = 0.0 ! ! D32 D(8,5,6,9) -0.5451 -DE/DX = 0.0 ! ! D33 D(5,6,7,4) 0.6237 -DE/DX = 0.0 ! ! D34 D(5,6,7,10) -179.4602 -DE/DX = 0.0 ! ! D35 D(9,6,7,4) -179.7152 -DE/DX = 0.0 ! ! D36 D(9,6,7,10) 0.2009 -DE/DX = 0.0 ! ! D37 D(17,11,13,12) -82.1143 -DE/DX = 0.0 ! ! D38 D(17,11,13,14) 26.6905 -DE/DX = 0.0 ! ! D39 D(13,11,17,2) -63.2522 -DE/DX = 0.0 ! ! D40 D(13,11,17,18) 60.3972 -DE/DX = 0.0 ! ! D41 D(13,11,17,19) 176.2657 -DE/DX = 0.0 ! ! D42 D(11,13,14,1) 23.8284 -DE/DX = 0.0 ! ! D43 D(11,13,14,15) -98.7141 -DE/DX = 0.0 ! ! D44 D(11,13,14,16) 148.5964 -DE/DX = 0.0 ! ! D45 D(12,13,14,1) 137.4237 -DE/DX = 0.0 ! ! D46 D(12,13,14,15) 14.8811 -DE/DX = 0.0 ! ! D47 D(12,13,14,16) -97.8084 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627905 -0.678529 0.215683 2 6 0 -0.857416 0.711207 0.211036 3 1 0 -1.543880 -2.630670 0.021668 4 6 0 -1.710209 -1.555107 0.027609 5 6 0 -2.156060 1.206913 0.037841 6 6 0 -3.227476 0.327704 -0.130173 7 6 0 -3.001459 -1.053347 -0.141505 8 1 0 -2.331407 2.282189 0.032031 9 1 0 -4.236257 0.716032 -0.257676 10 1 0 -3.836041 -1.739198 -0.281387 11 8 0 1.335199 1.243063 -0.573106 12 8 0 3.111056 -0.173581 0.631772 13 16 0 2.061540 -0.259362 -0.386724 14 6 0 0.733484 -1.217076 0.455818 15 1 0 0.946881 -1.234227 1.547964 16 1 0 0.833244 -2.270028 0.132777 17 6 0 0.310088 1.647392 0.342607 18 1 0 0.717838 1.676219 1.371393 19 1 0 0.082113 2.682048 0.015717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408568 0.000000 3 H 2.165065 3.416904 0.000000 4 C 1.405397 2.428390 1.088364 0.000000 5 C 2.433470 1.400784 3.886137 2.797792 0.000000 6 C 2.808895 2.425012 3.407275 2.423215 1.396127 7 C 2.429369 2.799082 2.153859 1.395597 2.419843 8 H 3.420746 2.161638 4.975589 3.887255 1.089495 9 H 3.897316 3.411200 4.304339 3.408868 2.157665 10 H 3.415294 3.888338 2.478016 2.156045 3.406437 11 O 2.858055 2.388578 4.862988 4.179129 3.544495 12 O 3.795778 4.087620 5.298862 5.051556 5.477319 13 S 2.787778 3.133628 4.334621 4.009578 4.485350 14 C 1.483603 2.511803 2.715349 2.503849 3.794718 15 H 2.136288 2.971124 3.237827 3.078079 4.227041 16 H 2.162105 3.428151 2.406892 2.644111 4.586291 17 C 2.511145 1.502271 4.673544 3.799582 2.523646 18 H 2.948140 2.181537 5.048408 4.259417 3.202795 19 H 3.440580 2.192049 5.555975 4.600657 2.680658 6 7 8 9 10 6 C 0.000000 7 C 1.399469 0.000000 8 H 2.156215 3.406594 0.000000 9 H 1.088437 2.160769 2.482989 0.000000 10 H 2.159931 1.089259 4.305080 2.487748 0.000000 11 O 4.674620 4.926092 3.858752 5.605210 5.976680 12 O 6.403814 6.223728 6.000909 7.454230 7.179636 13 S 5.327678 5.130741 5.092428 6.374190 6.081322 14 C 4.291728 3.785948 4.670975 5.379991 4.657965 15 H 4.762460 4.298420 5.040874 5.824841 5.145664 16 H 4.827712 4.032430 5.545074 5.896511 4.717577 17 C 3.805188 4.300547 2.734397 4.679426 5.389689 18 H 4.431557 4.855158 3.385113 5.302724 5.927442 19 H 4.064185 4.846268 2.446473 4.752713 5.915033 11 12 13 14 15 11 O 0.000000 12 O 2.571436 0.000000 13 S 1.679164 1.464983 0.000000 14 C 2.733684 2.602439 1.841419 0.000000 15 H 3.284311 2.578378 2.436359 1.112932 0.000000 16 H 3.618292 3.135684 2.412751 1.105900 1.757428 17 C 1.432781 3.353353 2.689836 2.897802 3.187808 18 H 2.085625 3.113887 2.939895 3.034745 2.924780 19 H 1.996901 4.208163 3.568191 3.977580 4.293346 16 17 18 19 16 H 0.000000 17 C 3.957765 0.000000 18 H 4.137675 1.107019 0.000000 19 H 5.010086 1.108757 1.803800 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 -0.605322 -0.665209 0.163689 2 6 0 -0.779400 0.731273 0.223672 3 1 0 -1.601598 -2.569752 -0.096420 4 6 0 -1.724864 -1.489828 -0.040693 5 6 0 -2.060204 1.284342 0.097762 6 6 0 -3.168611 0.455790 -0.086912 7 6 0 -2.997967 -0.931182 -0.162411 8 1 0 -2.192703 2.364849 0.141917 9 1 0 -4.163277 0.888362 -0.177551 10 1 0 -3.861564 -1.577177 -0.315303 11 8 0 1.418141 1.211264 -0.579901 12 8 0 3.157666 -0.325124 0.527278 13 16 0 2.087369 -0.325065 -0.473042 14 6 0 0.737669 -1.266434 0.353372 15 1 0 0.969879 -1.339908 1.439326 16 1 0 0.789611 -2.307245 -0.016803 17 6 0 0.426613 1.614562 0.372511 18 1 0 0.853676 1.582201 1.393325 19 1 0 0.234129 2.670691 0.095232 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255106 0.6885917 0.5673345 ********************************************************************** 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 -- -1.16075 -1.11126 -1.07100 -1.00381 -0.98288 Alpha occ. eigenvalues -- -0.91673 -0.87001 -0.80693 -0.78787 -0.71641 Alpha occ. eigenvalues -- -0.65332 -0.62094 -0.60932 -0.58625 -0.56340 Alpha occ. eigenvalues -- -0.54422 -0.53561 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47521 -0.46836 -0.45467 -0.44918 -0.40690 Alpha occ. eigenvalues -- -0.39929 -0.36565 -0.35815 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01079 0.03006 0.04475 Alpha virt. eigenvalues -- 0.08389 0.11188 0.12387 0.13384 0.15742 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17406 0.17635 0.18299 Alpha virt. eigenvalues -- 0.19065 0.19571 0.19953 0.20470 0.20768 Alpha virt. eigenvalues -- 0.20973 0.21365 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22960 0.23361 0.26548 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16075 -1.11126 -1.07100 -1.00381 -0.98288 1 1 C 1S 0.15802 0.36638 -0.05445 0.40559 -0.04528 2 1PX 0.04853 -0.09682 0.08981 0.10180 -0.07738 3 1PY 0.02178 0.06030 0.05207 -0.11167 -0.16548 4 1PZ 0.00246 -0.00854 0.00771 0.01290 -0.02785 5 2 C 1S 0.13614 0.38616 0.06610 -0.01073 -0.39829 6 1PX 0.04638 -0.06548 0.14802 0.11089 -0.00912 7 1PY -0.02673 -0.06333 0.06624 -0.16875 -0.10191 8 1PZ -0.00316 -0.01562 0.00183 0.01146 -0.01945 9 3 H 1S 0.01996 0.09407 -0.05956 0.10091 0.12471 10 4 C 1S 0.05811 0.32380 -0.18362 0.18947 0.29214 11 1PX 0.02542 -0.00043 0.03879 0.16876 -0.10617 12 1PY 0.02357 0.12510 -0.04904 -0.00470 0.00591 13 1PZ 0.00426 0.00907 -0.00015 0.02323 -0.01416 14 5 C 1S 0.04610 0.33291 -0.10999 -0.30109 -0.25340 15 1PX 0.02294 0.03504 0.06221 0.06709 -0.15213 16 1PY -0.01834 -0.11933 0.06336 0.03182 -0.03079 17 1PZ 0.00045 -0.00343 0.00728 0.01175 -0.02354 18 6 C 1S 0.02687 0.30639 -0.20262 -0.33282 0.12036 19 1PX 0.01673 0.11472 -0.04470 -0.04997 -0.05323 20 1PY -0.00481 -0.04468 0.04223 -0.01897 -0.15163 21 1PZ 0.00146 0.01057 -0.00320 -0.00641 -0.01722 22 7 C 1S 0.02882 0.30696 -0.21956 -0.15098 0.36053 23 1PX 0.01699 0.09889 -0.04656 0.06042 0.04430 24 1PY 0.00712 0.06950 -0.03946 -0.11449 -0.02415 25 1PZ 0.00255 0.01734 -0.00894 0.00023 0.00383 26 8 H 1S 0.01369 0.09940 -0.02195 -0.12625 -0.12386 27 9 H 1S 0.00539 0.08615 -0.06563 -0.13327 0.04946 28 10 H 1S 0.00604 0.08676 -0.07203 -0.05849 0.15378 29 11 O 1S 0.32452 0.07905 0.59707 -0.20640 0.41898 30 1PX -0.00070 -0.07350 -0.13742 0.01271 0.07839 31 1PY -0.12125 0.02229 -0.00705 -0.02891 -0.08756 32 1PZ 0.09595 0.03306 0.14164 -0.03830 -0.01340 33 12 O 1S 0.47022 -0.24422 -0.33622 -0.18700 -0.13306 34 1PX -0.21760 0.08185 0.08829 0.02089 0.01675 35 1PY 0.00873 0.00107 0.02105 -0.02018 0.02143 36 1PZ -0.16647 0.07857 0.09285 0.04593 0.01481 37 13 S 1S 0.57416 -0.15251 -0.08846 0.02184 0.06609 38 1PX 0.05118 -0.11357 -0.18567 -0.14058 -0.07117 39 1PY 0.06733 0.00452 0.12772 -0.09946 0.12193 40 1PZ 0.23574 -0.07904 -0.09888 -0.00696 -0.05454 41 1D 0 -0.00365 -0.00591 -0.01743 -0.00588 -0.01520 42 1D+1 0.04776 -0.02847 -0.03678 -0.02840 -0.00842 43 1D-1 -0.00690 0.00252 0.00420 -0.00692 -0.00313 44 1D+2 0.02412 -0.01125 -0.02690 -0.00096 -0.02387 45 1D-2 -0.00737 0.00014 -0.01541 0.01637 -0.01551 46 14 C 1S 0.23192 0.08726 -0.01224 0.44145 -0.02785 47 1PX 0.04991 -0.09982 -0.01381 -0.11243 0.00170 48 1PY 0.07261 0.02397 0.02893 0.01407 -0.02587 49 1PZ -0.02522 -0.00377 -0.00257 -0.01310 -0.01614 50 15 H 1S 0.09760 0.02876 -0.01008 0.17638 -0.02083 51 16 H 1S 0.07888 0.03200 -0.02007 0.19529 0.00351 52 17 C 1S 0.16115 0.18107 0.35702 -0.09944 -0.26646 53 1PX 0.04582 -0.04946 0.10908 -0.02859 0.18794 54 1PY -0.07158 -0.04999 -0.06430 -0.03239 0.00293 55 1PZ -0.03868 -0.02531 -0.10943 0.04078 -0.06858 56 18 H 1S 0.07074 0.06272 0.13007 -0.02908 -0.11221 57 19 H 1S 0.04343 0.06846 0.13035 -0.06315 -0.12685 6 7 8 9 10 O O O O O Eigenvalues -- -0.91673 -0.87001 -0.80693 -0.78787 -0.71641 1 1 C 1S 0.03803 -0.19599 -0.10110 -0.27454 0.12797 2 1PX -0.16202 0.19738 0.00123 -0.07479 -0.12841 3 1PY -0.00850 -0.07618 0.25827 -0.21599 -0.11418 4 1PZ -0.01760 0.03067 -0.00463 -0.03356 -0.04564 5 2 C 1S 0.05679 -0.17343 0.25410 -0.09598 -0.17862 6 1PX 0.13363 0.18471 0.06768 -0.15519 0.13892 7 1PY 0.02205 0.13585 -0.00429 0.31348 -0.07398 8 1PZ 0.01783 0.03739 0.02035 -0.00035 0.03975 9 3 H 1S 0.14143 -0.02963 -0.08507 0.23684 0.07994 10 4 C 1S 0.32380 -0.12603 -0.09551 0.30201 0.15642 11 1PX -0.07453 -0.14318 -0.21458 -0.09923 0.21975 12 1PY -0.00019 -0.05843 0.04707 -0.17917 0.00725 13 1PZ -0.00821 -0.02001 -0.03031 -0.02775 0.02228 14 5 C 1S -0.28703 -0.14616 -0.15195 0.30060 -0.08856 15 1PX 0.13717 -0.12515 0.20322 0.07312 -0.25778 16 1PY 0.02349 0.02716 -0.04598 0.17446 -0.01066 17 1PZ 0.01765 -0.01254 0.02571 0.01944 -0.02302 18 6 C 1S -0.28157 0.24813 -0.14404 -0.21355 0.20145 19 1PX -0.03765 -0.12613 -0.02549 0.12817 -0.07094 20 1PY -0.14867 -0.12475 -0.20586 0.14110 0.16126 21 1PZ -0.01416 -0.02348 -0.01596 0.02449 0.00485 22 7 C 1S 0.17634 0.28053 0.23753 -0.01768 -0.21940 23 1PX 0.10662 -0.14617 -0.04371 0.16227 0.08420 24 1PY -0.16705 0.07093 -0.06228 -0.24047 0.11834 25 1PZ 0.00230 -0.01267 -0.01122 0.00258 0.01728 26 8 H 1S -0.12456 -0.03937 -0.11005 0.23383 -0.02778 27 9 H 1S -0.13970 0.15050 -0.09798 -0.13268 0.17185 28 10 H 1S 0.08698 0.16958 0.14882 0.00057 -0.18705 29 11 O 1S -0.08163 -0.24104 -0.18901 -0.03718 -0.21664 30 1PX -0.12558 -0.14561 0.12041 0.04654 0.07213 31 1PY 0.17251 0.12111 -0.27938 -0.04139 -0.12831 32 1PZ 0.09065 0.11306 -0.06065 -0.01224 0.11145 33 12 O 1S 0.31410 -0.07832 -0.33252 -0.20447 -0.23219 34 1PX 0.00810 -0.01852 -0.07707 -0.05532 -0.09312 35 1PY 0.00212 -0.04313 0.02072 -0.01353 0.04740 36 1PZ -0.02554 0.02753 -0.05329 -0.03203 -0.10493 37 13 S 1S -0.20951 0.00603 0.35366 0.19690 0.25819 38 1PX 0.19608 -0.07566 -0.12614 -0.06251 0.00119 39 1PY -0.01402 -0.17736 0.06909 -0.03581 0.08578 40 1PZ 0.04182 0.06670 -0.04773 -0.01061 -0.03128 41 1D 0 0.01993 0.00823 -0.01536 -0.00483 -0.00505 42 1D+1 0.03287 -0.02206 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1.01818 22 7 C 1S 1.10525 23 1PX 1.02440 24 1PY 1.00303 25 1PZ 0.97848 26 8 H 1S 0.85109 27 9 H 1S 0.84914 28 10 H 1S 0.85412 29 11 O 1S 1.86898 30 1PX 1.59200 31 1PY 1.50870 32 1PZ 1.58911 33 12 O 1S 1.88507 34 1PX 1.49436 35 1PY 1.70008 36 1PZ 1.62409 37 13 S 1S 1.83800 38 1PX 0.77483 39 1PY 0.76270 40 1PZ 1.04891 41 1D 0 0.08567 42 1D+1 0.07034 43 1D-1 0.03363 44 1D+2 0.06082 45 1D-2 0.10477 46 14 C 1S 1.13563 47 1PX 1.09588 48 1PY 1.17209 49 1PZ 1.20833 50 15 H 1S 0.79084 51 16 H 1S 0.81136 52 17 C 1S 1.09790 53 1PX 0.88610 54 1PY 1.04868 55 1PZ 0.98805 56 18 H 1S 0.86160 57 19 H 1S 0.84542 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.904300 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.100438 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.846410 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.207576 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125093 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166730 7 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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 C 4.111162 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.851093 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849140 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.854125 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.558790 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.703597 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.779661 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.611935 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.790842 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.811360 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.020730 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861600 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 H 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 O 0.000000 13 S 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.845418 Mulliken charges: 1 1 C 0.095700 2 C -0.100438 3 H 0.153590 4 C -0.207576 5 C -0.125093 6 C -0.166730 7 C -0.111162 8 H 0.148907 9 H 0.150860 10 H 0.145875 11 O -0.558790 12 O -0.703597 13 S 1.220339 14 C -0.611935 15 H 0.209158 16 H 0.188640 17 C -0.020730 18 H 0.138400 19 H 0.154582 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.095700 2 C -0.100438 4 C -0.053985 5 C 0.023814 6 C -0.015870 7 C 0.034713 11 O -0.558790 12 O -0.703597 13 S 1.220339 14 C -0.214137 17 C 0.272252 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9707 Y= -0.9226 Z= -0.8323 Tot= 4.1606 N-N= 3.411030181850D+02 E-N=-6.104234488574D+02 KE=-3.436857053897D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160755 -0.937710 2 O -1.111262 -1.081551 3 O -1.070995 -0.934241 4 O -1.003812 -0.991752 5 O -0.982880 -0.937124 6 O -0.916734 -0.877250 7 O -0.870013 -0.845271 8 O -0.806933 -0.725398 9 O -0.787873 -0.763321 10 O -0.716408 -0.688459 11 O -0.653323 -0.584976 12 O -0.620935 -0.557327 13 O -0.609321 -0.553358 14 O -0.586249 -0.580624 15 O -0.563399 -0.506703 16 O -0.544223 -0.498989 17 O -0.535612 -0.487254 18 O -0.528068 -0.496000 19 O -0.518420 -0.443266 20 O -0.494422 -0.437675 21 O -0.475209 -0.434420 22 O -0.468360 -0.425728 23 O -0.454668 -0.354935 24 O -0.449176 -0.417584 25 O -0.406904 -0.288817 26 O -0.399293 -0.284456 27 O -0.365655 -0.389262 28 O -0.358153 -0.384330 29 O -0.326922 -0.276505 30 V -0.004161 -0.254681 31 V -0.001278 -0.276128 32 V 0.010792 -0.144376 33 V 0.030063 -0.154862 34 V 0.044745 -0.118411 35 V 0.083890 -0.235321 36 V 0.111884 -0.148614 37 V 0.123873 -0.198448 38 V 0.133839 -0.196893 39 V 0.157423 -0.230072 40 V 0.164693 -0.216540 41 V 0.169261 -0.171505 42 V 0.174059 -0.205551 43 V 0.176350 -0.223970 44 V 0.182995 -0.226126 45 V 0.190647 -0.240620 46 V 0.195710 -0.245616 47 V 0.199529 -0.257201 48 V 0.204695 -0.250301 49 V 0.207680 -0.124615 50 V 0.209734 -0.209495 51 V 0.213650 -0.151601 52 V 0.215526 -0.228917 53 V 0.218251 -0.228649 54 V 0.221877 -0.191959 55 V 0.229597 -0.122929 56 V 0.233615 -0.106229 57 V 0.265485 -0.030362 Total kinetic energy from orbitals=-3.436857053897D+01 1|1| IMPERIAL COLLEGE-CHWS-149|FOpt|RPM6|ZDO|C8H8O2S1|CH3114|08-Mar-20 17|0||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||exoprod_optfreq_min_PM6_1||0,1|C,-0.6279046578,-0.6 78529183,0.2156826652|C,-0.8574156545,0.7112069671,0.2110355924|H,-1.5 438803809,-2.6306696559,0.0216677783|C,-1.7102086,-1.555106904,0.02760 89777|C,-2.1560595065,1.2069128425,0.0378408791|C,-3.2274756213,0.3277 040535,-0.1301729324|C,-3.0014592328,-1.0533466768,-0.141504991|H,-2.3 314070977,2.2821892467,0.0320305279|H,-4.2362571087,0.7160315999,-0.25 76758759|H,-3.836040802,-1.7391983899,-0.2813866112|O,1.335198622,1.24 30630409,-0.573105621|O,3.11105599,-0.1735814485,0.6317719921|S,2.0615 401421,-0.2593622768,-0.3867238183|C,0.7334839642,-1.2170760655,0.4558 177378|H,0.9468811522,-1.2342273713,1.5479643363|H,0.8332439417,-2.270 0280955,0.132777013|C,0.3100884869,1.6473920217,0.3426072389|H,0.71783 84027,1.6762191437,1.371392661|H,0.0821129603,2.6820481513,0.015717450 2||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0789678|RMSD=6.588e-009|RM SF=8.759e-006|Dipole=-1.5401071,-0.4386636,-0.3392956|PG=C01 [X(C8H8O2 S1)]||@ "IF I COULD JUST GET IT ON PAPER" LIFE AND INK, THEY RUN OUT AT THE SAME TIME, OR SO SAID MY OLD FRIEND THE SQUID. -- JIMMY BUFFETT, 1981 Job cpu time: 0 days 0 hours 0 minutes 58.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 08 20:50:55 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: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 3\diels-alder\exo\Product\exoprod_optfreq_min_PM6_1.chk" ------------------------- exoprod_optfreq_min_PM6_1 ------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6279046578,-0.678529183,0.2156826652 C,0,-0.8574156545,0.7112069671,0.2110355924 H,0,-1.5438803809,-2.6306696559,0.0216677783 C,0,-1.7102086,-1.555106904,0.0276089777 C,0,-2.1560595065,1.2069128425,0.0378408791 C,0,-3.2274756213,0.3277040535,-0.1301729324 C,0,-3.0014592328,-1.0533466768,-0.141504991 H,0,-2.3314070977,2.2821892467,0.0320305279 H,0,-4.2362571087,0.7160315999,-0.2576758759 H,0,-3.836040802,-1.7391983899,-0.2813866112 O,0,1.335198622,1.2430630409,-0.573105621 O,0,3.11105599,-0.1735814485,0.6317719921 S,0,2.0615401421,-0.2593622768,-0.3867238183 C,0,0.7334839642,-1.2170760655,0.4558177378 H,0,0.9468811522,-1.2342273713,1.5479643363 H,0,0.8332439417,-2.2700280955,0.132777013 C,0,0.3100884869,1.6473920217,0.3426072389 H,0,0.7178384027,1.6762191437,1.371392661 H,0,0.0821129603,2.6820481513,0.0157174502 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4086 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4054 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.4836 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.4008 calculate D2E/DX2 analytically ! ! R5 R(2,17) 1.5023 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.0884 calculate D2E/DX2 analytically ! ! R7 R(4,7) 1.3956 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.3961 calculate D2E/DX2 analytically ! ! R9 R(5,8) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.3995 calculate D2E/DX2 analytically ! ! R11 R(6,9) 1.0884 calculate D2E/DX2 analytically ! ! R12 R(7,10) 1.0893 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.6792 calculate D2E/DX2 analytically ! ! R14 R(11,17) 1.4328 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.465 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.8414 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.1129 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.1059 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.107 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.1088 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 119.3052 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 120.5438 calculate D2E/DX2 analytically ! ! A3 A(4,1,14) 120.1269 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 120.0405 calculate D2E/DX2 analytically ! ! A5 A(1,2,17) 119.2046 calculate D2E/DX2 analytically ! ! A6 A(5,2,17) 120.7165 calculate D2E/DX2 analytically ! ! A7 A(1,4,3) 119.962 calculate D2E/DX2 analytically ! ! A8 A(1,4,7) 120.2978 calculate D2E/DX2 analytically ! ! A9 A(3,4,7) 119.7382 calculate D2E/DX2 analytically ! ! A10 A(2,5,6) 120.2311 calculate D2E/DX2 analytically ! ! A11 A(2,5,8) 119.9422 calculate D2E/DX2 analytically ! ! A12 A(6,5,8) 119.8266 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 119.9005 calculate D2E/DX2 analytically ! ! A14 A(5,6,9) 120.0448 calculate D2E/DX2 analytically ! ! A15 A(7,6,9) 120.0538 calculate D2E/DX2 analytically ! ! A16 A(4,7,6) 120.2149 calculate D2E/DX2 analytically ! ! A17 A(4,7,10) 119.8736 calculate D2E/DX2 analytically ! ! A18 A(6,7,10) 119.9115 calculate D2E/DX2 analytically ! ! A19 A(13,11,17) 119.409 calculate D2E/DX2 analytically ! ! A20 A(11,13,12) 109.5521 calculate D2E/DX2 analytically ! ! A21 A(11,13,14) 101.781 calculate D2E/DX2 analytically ! ! A22 A(12,13,14) 103.24 calculate D2E/DX2 analytically ! ! A23 A(1,14,13) 113.5125 calculate D2E/DX2 analytically ! ! A24 A(1,14,15) 109.9 calculate D2E/DX2 analytically ! ! A25 A(1,14,16) 112.4028 calculate D2E/DX2 analytically ! ! A26 A(13,14,15) 108.5863 calculate D2E/DX2 analytically ! ! A27 A(13,14,16) 107.2465 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 104.7547 calculate D2E/DX2 analytically ! ! A29 A(2,17,11) 108.917 calculate D2E/DX2 analytically ! ! A30 A(2,17,18) 112.5738 calculate D2E/DX2 analytically ! ! A31 A(2,17,19) 113.3231 calculate D2E/DX2 analytically ! ! A32 A(11,17,18) 109.7409 calculate D2E/DX2 analytically ! ! A33 A(11,17,19) 102.8278 calculate D2E/DX2 analytically ! ! A34 A(18,17,19) 108.9913 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) 0.8339 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,17) -176.9297 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,5) -177.3821 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,17) 4.8542 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) 179.533 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,7) -0.9705 calculate D2E/DX2 analytically ! ! D7 D(14,1,4,3) -2.2433 calculate D2E/DX2 analytically ! ! D8 D(14,1,4,7) 177.2531 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,13) -40.571 calculate D2E/DX2 analytically ! ! D10 D(2,1,14,15) 81.2426 calculate D2E/DX2 analytically ! ! D11 D(2,1,14,16) -162.5137 calculate D2E/DX2 analytically ! ! D12 D(4,1,14,13) 141.2276 calculate D2E/DX2 analytically ! ! D13 D(4,1,14,15) -96.9588 calculate D2E/DX2 analytically ! ! D14 D(4,1,14,16) 19.2849 calculate D2E/DX2 analytically ! ! D15 D(1,2,5,6) 0.0263 calculate D2E/DX2 analytically ! ! D16 D(1,2,5,8) -179.848 calculate D2E/DX2 analytically ! ! D17 D(17,2,5,6) 177.7557 calculate D2E/DX2 analytically ! ! D18 D(17,2,5,8) -2.1186 calculate D2E/DX2 analytically ! ! D19 D(1,2,17,11) 48.1349 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,18) -73.8131 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,19) 161.9219 calculate D2E/DX2 analytically ! ! D22 D(5,2,17,11) -129.6133 calculate D2E/DX2 analytically ! ! D23 D(5,2,17,18) 108.4387 calculate D2E/DX2 analytically ! ! D24 D(5,2,17,19) -15.8263 calculate D2E/DX2 analytically ! ! D25 D(1,4,7,6) 0.2461 calculate D2E/DX2 analytically ! ! D26 D(1,4,7,10) -179.6701 calculate D2E/DX2 analytically ! ! D27 D(3,4,7,6) 179.7437 calculate D2E/DX2 analytically ! ! D28 D(3,4,7,10) -0.1725 calculate D2E/DX2 analytically ! ! D29 D(2,5,6,7) -0.7586 calculate D2E/DX2 analytically ! ! D30 D(2,5,6,9) 179.5803 calculate D2E/DX2 analytically ! ! D31 D(8,5,6,7) 179.116 calculate D2E/DX2 analytically ! ! D32 D(8,5,6,9) -0.5451 calculate D2E/DX2 analytically ! ! D33 D(5,6,7,4) 0.6237 calculate D2E/DX2 analytically ! ! D34 D(5,6,7,10) -179.4602 calculate D2E/DX2 analytically ! ! D35 D(9,6,7,4) -179.7152 calculate D2E/DX2 analytically ! ! D36 D(9,6,7,10) 0.2009 calculate D2E/DX2 analytically ! ! D37 D(17,11,13,12) -82.1143 calculate D2E/DX2 analytically ! ! D38 D(17,11,13,14) 26.6905 calculate D2E/DX2 analytically ! ! D39 D(13,11,17,2) -63.2522 calculate D2E/DX2 analytically ! ! D40 D(13,11,17,18) 60.3972 calculate D2E/DX2 analytically ! ! D41 D(13,11,17,19) 176.2657 calculate D2E/DX2 analytically ! ! D42 D(11,13,14,1) 23.8284 calculate D2E/DX2 analytically ! ! D43 D(11,13,14,15) -98.7141 calculate D2E/DX2 analytically ! ! D44 D(11,13,14,16) 148.5964 calculate D2E/DX2 analytically ! ! D45 D(12,13,14,1) 137.4237 calculate D2E/DX2 analytically ! ! D46 D(12,13,14,15) 14.8811 calculate D2E/DX2 analytically ! ! D47 D(12,13,14,16) -97.8084 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 -0.627905 -0.678529 0.215683 2 6 0 -0.857416 0.711207 0.211036 3 1 0 -1.543880 -2.630670 0.021668 4 6 0 -1.710209 -1.555107 0.027609 5 6 0 -2.156060 1.206913 0.037841 6 6 0 -3.227476 0.327704 -0.130173 7 6 0 -3.001459 -1.053347 -0.141505 8 1 0 -2.331407 2.282189 0.032031 9 1 0 -4.236257 0.716032 -0.257676 10 1 0 -3.836041 -1.739198 -0.281387 11 8 0 1.335199 1.243063 -0.573106 12 8 0 3.111056 -0.173581 0.631772 13 16 0 2.061540 -0.259362 -0.386724 14 6 0 0.733484 -1.217076 0.455818 15 1 0 0.946881 -1.234227 1.547964 16 1 0 0.833244 -2.270028 0.132777 17 6 0 0.310088 1.647392 0.342607 18 1 0 0.717838 1.676219 1.371393 19 1 0 0.082113 2.682048 0.015717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408568 0.000000 3 H 2.165065 3.416904 0.000000 4 C 1.405397 2.428390 1.088364 0.000000 5 C 2.433470 1.400784 3.886137 2.797792 0.000000 6 C 2.808895 2.425012 3.407275 2.423215 1.396127 7 C 2.429369 2.799082 2.153859 1.395597 2.419843 8 H 3.420746 2.161638 4.975589 3.887255 1.089495 9 H 3.897316 3.411200 4.304339 3.408868 2.157665 10 H 3.415294 3.888338 2.478016 2.156045 3.406437 11 O 2.858055 2.388578 4.862988 4.179129 3.544495 12 O 3.795778 4.087620 5.298862 5.051556 5.477319 13 S 2.787778 3.133628 4.334621 4.009578 4.485350 14 C 1.483603 2.511803 2.715349 2.503849 3.794718 15 H 2.136288 2.971124 3.237827 3.078079 4.227041 16 H 2.162105 3.428151 2.406892 2.644111 4.586291 17 C 2.511145 1.502271 4.673544 3.799582 2.523646 18 H 2.948140 2.181537 5.048408 4.259417 3.202795 19 H 3.440580 2.192049 5.555975 4.600657 2.680658 6 7 8 9 10 6 C 0.000000 7 C 1.399469 0.000000 8 H 2.156215 3.406594 0.000000 9 H 1.088437 2.160769 2.482989 0.000000 10 H 2.159931 1.089259 4.305080 2.487748 0.000000 11 O 4.674620 4.926092 3.858752 5.605210 5.976680 12 O 6.403814 6.223728 6.000909 7.454230 7.179636 13 S 5.327678 5.130741 5.092428 6.374190 6.081322 14 C 4.291728 3.785948 4.670975 5.379991 4.657965 15 H 4.762460 4.298420 5.040874 5.824841 5.145664 16 H 4.827712 4.032430 5.545074 5.896511 4.717577 17 C 3.805188 4.300547 2.734397 4.679426 5.389689 18 H 4.431557 4.855158 3.385113 5.302724 5.927442 19 H 4.064185 4.846268 2.446473 4.752713 5.915033 11 12 13 14 15 11 O 0.000000 12 O 2.571436 0.000000 13 S 1.679164 1.464983 0.000000 14 C 2.733684 2.602439 1.841419 0.000000 15 H 3.284311 2.578378 2.436359 1.112932 0.000000 16 H 3.618292 3.135684 2.412751 1.105900 1.757428 17 C 1.432781 3.353353 2.689836 2.897802 3.187808 18 H 2.085625 3.113887 2.939895 3.034745 2.924780 19 H 1.996901 4.208163 3.568191 3.977580 4.293346 16 17 18 19 16 H 0.000000 17 C 3.957765 0.000000 18 H 4.137675 1.107019 0.000000 19 H 5.010086 1.108757 1.803800 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 -0.605322 -0.665209 0.163689 2 6 0 -0.779400 0.731273 0.223672 3 1 0 -1.601598 -2.569752 -0.096420 4 6 0 -1.724864 -1.489828 -0.040693 5 6 0 -2.060204 1.284342 0.097762 6 6 0 -3.168611 0.455790 -0.086912 7 6 0 -2.997967 -0.931182 -0.162411 8 1 0 -2.192703 2.364849 0.141917 9 1 0 -4.163277 0.888362 -0.177551 10 1 0 -3.861564 -1.577177 -0.315303 11 8 0 1.418141 1.211264 -0.579901 12 8 0 3.157666 -0.325124 0.527278 13 16 0 2.087369 -0.325065 -0.473042 14 6 0 0.737669 -1.266434 0.353372 15 1 0 0.969879 -1.339908 1.439326 16 1 0 0.789611 -2.307245 -0.016803 17 6 0 0.426613 1.614562 0.372511 18 1 0 0.853676 1.582201 1.393325 19 1 0 0.234129 2.670691 0.095232 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255106 0.6885917 0.5673345 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.143892441788 -1.257062629531 0.309327582056 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 -1.472852461981 1.381906092026 0.422679635688 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 H3 Shell 3 S 6 bf 9 - 9 -3.026581440005 -4.856126699731 -0.182207693447 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 C4 Shell 4 SP 6 bf 10 - 13 -3.259519787301 -2.815366218731 -0.076899258754 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 14 - 17 -3.893220620493 2.427054873792 0.184744257116 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 18 - 21 -5.987806720588 0.861318839433 -0.164239218941 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 C7 Shell 7 SP 6 bf 22 - 25 -5.665335798820 -1.759679709289 -0.306913166648 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -4.143608904466 4.468916059620 0.268183899681 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 -7.867454022283 1.678761273077 -0.335522325681 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 H10 Shell 10 S 6 bf 28 - 28 -7.297298984374 -2.980432403853 -0.595836843855 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 O11 Shell 11 SP 6 bf 29 - 32 2.679897213675 2.288958179444 -1.095853635481 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 O12 Shell 12 SP 6 bf 33 - 36 5.967123368190 -0.614395169526 0.996410227205 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 S13 Shell 13 SPD 6 bf 37 - 45 3.944555320690 -0.614282920365 -0.893920610738 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 C14 Shell 14 SP 6 bf 46 - 49 1.393993206663 -2.393213330533 0.667775953784 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 H15 Shell 15 S 6 bf 50 - 50 1.832805075772 -2.532058468647 2.719932578010 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 51 - 51 1.492148167506 -4.360061341938 -0.031753606532 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 C17 Shell 17 SP 6 bf 52 - 55 0.806182420055 3.051079322989 0.703943652415 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 H18 Shell 18 S 6 bf 56 - 56 1.613214710515 2.989926276943 2.633001722025 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 0.442438836894 5.046874510086 0.179962687531 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 341.1030181850 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: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 3\diels-alder\exo\Product\exoprod_optfreq_min_PM6_1.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) = -0.789677987062E-01 A.U. after 2 cycles NFock= 1 Conv=0.15D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.77D-01 Max=3.08D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.94D-02 Max=4.86D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.04D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.29D-03 Max=3.16D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.13D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.13D-04 Max=2.66D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.89D-05 Max=8.55D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.44D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.64D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.56D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.77D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.00D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.19D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.01D-09 Max=3.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 94.48 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 -- -1.16075 -1.11126 -1.07100 -1.00381 -0.98288 Alpha occ. eigenvalues -- -0.91673 -0.87001 -0.80693 -0.78787 -0.71641 Alpha occ. eigenvalues -- -0.65332 -0.62094 -0.60932 -0.58625 -0.56340 Alpha occ. eigenvalues -- -0.54422 -0.53561 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47521 -0.46836 -0.45467 -0.44918 -0.40690 Alpha occ. eigenvalues -- -0.39929 -0.36565 -0.35815 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01079 0.03006 0.04475 Alpha virt. eigenvalues -- 0.08389 0.11188 0.12387 0.13384 0.15742 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17406 0.17635 0.18299 Alpha virt. eigenvalues -- 0.19065 0.19571 0.19953 0.20470 0.20768 Alpha virt. eigenvalues -- 0.20973 0.21365 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22960 0.23361 0.26548 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16075 -1.11126 -1.07100 -1.00381 -0.98288 1 1 C 1S 0.15802 0.36638 -0.05445 0.40559 -0.04528 2 1PX 0.04853 -0.09682 0.08981 0.10180 -0.07738 3 1PY 0.02178 0.06030 0.05207 -0.11167 -0.16548 4 1PZ 0.00246 -0.00854 0.00771 0.01290 -0.02785 5 2 C 1S 0.13614 0.38616 0.06610 -0.01073 -0.39829 6 1PX 0.04638 -0.06548 0.14802 0.11089 -0.00912 7 1PY -0.02673 -0.06333 0.06624 -0.16875 -0.10191 8 1PZ -0.00316 -0.01562 0.00183 0.01146 -0.01945 9 3 H 1S 0.01996 0.09407 -0.05956 0.10091 0.12471 10 4 C 1S 0.05811 0.32380 -0.18362 0.18947 0.29214 11 1PX 0.02542 -0.00043 0.03879 0.16876 -0.10617 12 1PY 0.02357 0.12510 -0.04904 -0.00470 0.00591 13 1PZ 0.00426 0.00907 -0.00015 0.02323 -0.01416 14 5 C 1S 0.04610 0.33291 -0.10999 -0.30109 -0.25340 15 1PX 0.02294 0.03504 0.06221 0.06709 -0.15213 16 1PY -0.01834 -0.11933 0.06336 0.03182 -0.03079 17 1PZ 0.00045 -0.00343 0.00728 0.01175 -0.02354 18 6 C 1S 0.02687 0.30639 -0.20262 -0.33282 0.12036 19 1PX 0.01673 0.11472 -0.04470 -0.04997 -0.05323 20 1PY -0.00481 -0.04468 0.04223 -0.01897 -0.15163 21 1PZ 0.00146 0.01057 -0.00320 -0.00641 -0.01722 22 7 C 1S 0.02882 0.30696 -0.21956 -0.15098 0.36053 23 1PX 0.01699 0.09889 -0.04656 0.06042 0.04430 24 1PY 0.00712 0.06950 -0.03946 -0.11449 -0.02415 25 1PZ 0.00255 0.01734 -0.00894 0.00023 0.00383 26 8 H 1S 0.01369 0.09940 -0.02195 -0.12625 -0.12386 27 9 H 1S 0.00539 0.08615 -0.06563 -0.13327 0.04946 28 10 H 1S 0.00604 0.08676 -0.07203 -0.05849 0.15378 29 11 O 1S 0.32452 0.07905 0.59707 -0.20640 0.41898 30 1PX -0.00070 -0.07350 -0.13742 0.01271 0.07839 31 1PY -0.12125 0.02229 -0.00705 -0.02891 -0.08756 32 1PZ 0.09595 0.03306 0.14164 -0.03830 -0.01340 33 12 O 1S 0.47022 -0.24422 -0.33622 -0.18700 -0.13306 34 1PX -0.21760 0.08185 0.08829 0.02089 0.01675 35 1PY 0.00873 0.00107 0.02105 -0.02018 0.02143 36 1PZ -0.16647 0.07857 0.09285 0.04593 0.01481 37 13 S 1S 0.57416 -0.15251 -0.08846 0.02184 0.06609 38 1PX 0.05118 -0.11357 -0.18567 -0.14058 -0.07117 39 1PY 0.06733 0.00452 0.12772 -0.09946 0.12193 40 1PZ 0.23574 -0.07904 -0.09888 -0.00696 -0.05454 41 1D 0 -0.00365 -0.00591 -0.01743 -0.00588 -0.01520 42 1D+1 0.04776 -0.02847 -0.03678 -0.02840 -0.00842 43 1D-1 -0.00690 0.00252 0.00420 -0.00692 -0.00313 44 1D+2 0.02412 -0.01125 -0.02690 -0.00096 -0.02387 45 1D-2 -0.00737 0.00014 -0.01541 0.01637 -0.01551 46 14 C 1S 0.23192 0.08726 -0.01224 0.44145 -0.02785 47 1PX 0.04991 -0.09982 -0.01381 -0.11243 0.00170 48 1PY 0.07261 0.02397 0.02893 0.01407 -0.02587 49 1PZ -0.02522 -0.00377 -0.00257 -0.01310 -0.01614 50 15 H 1S 0.09760 0.02876 -0.01008 0.17638 -0.02083 51 16 H 1S 0.07888 0.03200 -0.02007 0.19529 0.00351 52 17 C 1S 0.16115 0.18107 0.35702 -0.09944 -0.26646 53 1PX 0.04582 -0.04946 0.10908 -0.02859 0.18794 54 1PY -0.07158 -0.04999 -0.06430 -0.03239 0.00293 55 1PZ -0.03868 -0.02531 -0.10943 0.04078 -0.06858 56 18 H 1S 0.07074 0.06272 0.13007 -0.02908 -0.11221 57 19 H 1S 0.04343 0.06846 0.13035 -0.06315 -0.12685 6 7 8 9 10 O O O O O Eigenvalues -- -0.91673 -0.87001 -0.80693 -0.78787 -0.71641 1 1 C 1S 0.03803 -0.19599 -0.10110 -0.27454 0.12797 2 1PX -0.16202 0.19738 0.00123 -0.07479 -0.12841 3 1PY -0.00850 -0.07618 0.25827 -0.21599 -0.11418 4 1PZ -0.01760 0.03067 -0.00463 -0.03356 -0.04564 5 2 C 1S 0.05679 -0.17343 0.25410 -0.09598 -0.17862 6 1PX 0.13363 0.18471 0.06768 -0.15519 0.13892 7 1PY 0.02205 0.13585 -0.00429 0.31348 -0.07398 8 1PZ 0.01783 0.03739 0.02035 -0.00035 0.03975 9 3 H 1S 0.14143 -0.02963 -0.08507 0.23684 0.07994 10 4 C 1S 0.32380 -0.12603 -0.09551 0.30201 0.15642 11 1PX -0.07453 -0.14318 -0.21458 -0.09923 0.21975 12 1PY -0.00019 -0.05843 0.04707 -0.17917 0.00725 13 1PZ -0.00821 -0.02001 -0.03031 -0.02775 0.02228 14 5 C 1S -0.28703 -0.14616 -0.15195 0.30060 -0.08856 15 1PX 0.13717 -0.12515 0.20322 0.07312 -0.25778 16 1PY 0.02349 0.02716 -0.04598 0.17446 -0.01066 17 1PZ 0.01765 -0.01254 0.02571 0.01944 -0.02302 18 6 C 1S -0.28157 0.24813 -0.14404 -0.21355 0.20145 19 1PX -0.03765 -0.12613 -0.02549 0.12817 -0.07094 20 1PY -0.14867 -0.12475 -0.20586 0.14110 0.16126 21 1PZ -0.01416 -0.02348 -0.01596 0.02449 0.00485 22 7 C 1S 0.17634 0.28053 0.23753 -0.01768 -0.21940 23 1PX 0.10662 -0.14617 -0.04371 0.16227 0.08420 24 1PY -0.16705 0.07093 -0.06228 -0.24047 0.11834 25 1PZ 0.00230 -0.01267 -0.01122 0.00258 0.01728 26 8 H 1S -0.12456 -0.03937 -0.11005 0.23383 -0.02778 27 9 H 1S -0.13970 0.15050 -0.09798 -0.13268 0.17185 28 10 H 1S 0.08698 0.16958 0.14882 0.00057 -0.18705 29 11 O 1S -0.08163 -0.24104 -0.18901 -0.03718 -0.21664 30 1PX -0.12558 -0.14561 0.12041 0.04654 0.07213 31 1PY 0.17251 0.12111 -0.27938 -0.04139 -0.12831 32 1PZ 0.09065 0.11306 -0.06065 -0.01224 0.11145 33 12 O 1S 0.31410 -0.07832 -0.33252 -0.20447 -0.23219 34 1PX 0.00810 -0.01852 -0.07707 -0.05532 -0.09312 35 1PY 0.00212 -0.04313 0.02072 -0.01353 0.04740 36 1PZ -0.02554 0.02753 -0.05329 -0.03203 -0.10493 37 13 S 1S -0.20951 0.00603 0.35366 0.19690 0.25819 38 1PX 0.19608 -0.07566 -0.12614 -0.06251 0.00119 39 1PY -0.01402 -0.17736 0.06909 -0.03581 0.08578 40 1PZ 0.04182 0.06670 -0.04773 -0.01061 -0.03128 41 1D 0 0.01993 0.00823 -0.01536 -0.00483 -0.00505 42 1D+1 0.03287 -0.02206 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1.01818 22 7 C 1S 1.10525 23 1PX 1.02440 24 1PY 1.00303 25 1PZ 0.97848 26 8 H 1S 0.85109 27 9 H 1S 0.84914 28 10 H 1S 0.85412 29 11 O 1S 1.86898 30 1PX 1.59200 31 1PY 1.50870 32 1PZ 1.58911 33 12 O 1S 1.88507 34 1PX 1.49436 35 1PY 1.70008 36 1PZ 1.62409 37 13 S 1S 1.83800 38 1PX 0.77483 39 1PY 0.76270 40 1PZ 1.04891 41 1D 0 0.08567 42 1D+1 0.07034 43 1D-1 0.03363 44 1D+2 0.06082 45 1D-2 0.10477 46 14 C 1S 1.13563 47 1PX 1.09588 48 1PY 1.17209 49 1PZ 1.20833 50 15 H 1S 0.79084 51 16 H 1S 0.81136 52 17 C 1S 1.09790 53 1PX 0.88610 54 1PY 1.04868 55 1PZ 0.98805 56 18 H 1S 0.86160 57 19 H 1S 0.84542 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.904300 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.100438 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.846410 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.207576 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125093 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166730 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 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 C 4.111162 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.851093 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849140 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.854125 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.558790 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.703597 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.779660 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.611935 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.790842 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.811360 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.020730 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861600 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 H 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 O 0.000000 13 S 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.845418 Mulliken charges: 1 1 C 0.095700 2 C -0.100438 3 H 0.153590 4 C -0.207576 5 C -0.125093 6 C -0.166730 7 C -0.111162 8 H 0.148907 9 H 0.150860 10 H 0.145875 11 O -0.558790 12 O -0.703597 13 S 1.220340 14 C -0.611935 15 H 0.209158 16 H 0.188640 17 C -0.020730 18 H 0.138400 19 H 0.154582 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.095700 2 C -0.100438 4 C -0.053986 5 C 0.023814 6 C -0.015870 7 C 0.034713 11 O -0.558790 12 O -0.703597 13 S 1.220340 14 C -0.214137 17 C 0.272252 APT charges: 1 1 C 0.210340 2 C -0.146029 3 H 0.180918 4 C -0.271628 5 C -0.105660 6 C -0.263744 7 C -0.104364 8 H 0.173439 9 H 0.194149 10 H 0.181975 11 O -0.760381 12 O -0.817162 13 S 1.587655 14 C -0.820992 15 H 0.207808 16 H 0.214073 17 C 0.101601 18 H 0.108385 19 H 0.129596 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.210340 2 C -0.146029 4 C -0.090710 5 C 0.067779 6 C -0.069595 7 C 0.077611 11 O -0.760381 12 O -0.817162 13 S 1.587655 14 C -0.399112 17 C 0.339582 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9707 Y= -0.9226 Z= -0.8323 Tot= 4.1606 N-N= 3.411030181850D+02 E-N=-6.104234488763D+02 KE=-3.436857053874D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160755 -0.937710 2 O -1.111262 -1.081551 3 O -1.070995 -0.934241 4 O -1.003812 -0.991752 5 O -0.982880 -0.937124 6 O -0.916734 -0.877250 7 O -0.870013 -0.845271 8 O -0.806933 -0.725398 9 O -0.787873 -0.763321 10 O -0.716408 -0.688459 11 O -0.653323 -0.584976 12 O -0.620935 -0.557327 13 O -0.609321 -0.553358 14 O -0.586249 -0.580624 15 O -0.563399 -0.506703 16 O -0.544223 -0.498989 17 O -0.535612 -0.487254 18 O -0.528068 -0.496000 19 O -0.518420 -0.443266 20 O -0.494422 -0.437675 21 O -0.475209 -0.434420 22 O -0.468360 -0.425728 23 O -0.454668 -0.354935 24 O -0.449176 -0.417584 25 O -0.406904 -0.288817 26 O -0.399293 -0.284456 27 O -0.365655 -0.389262 28 O -0.358153 -0.384330 29 O -0.326922 -0.276505 30 V -0.004161 -0.254681 31 V -0.001278 -0.276128 32 V 0.010792 -0.144376 33 V 0.030063 -0.154862 34 V 0.044745 -0.118411 35 V 0.083890 -0.235321 36 V 0.111884 -0.148614 37 V 0.123873 -0.198448 38 V 0.133839 -0.196893 39 V 0.157423 -0.230072 40 V 0.164693 -0.216540 41 V 0.169261 -0.171505 42 V 0.174059 -0.205551 43 V 0.176350 -0.223970 44 V 0.182995 -0.226126 45 V 0.190647 -0.240620 46 V 0.195710 -0.245616 47 V 0.199529 -0.257201 48 V 0.204695 -0.250301 49 V 0.207680 -0.124615 50 V 0.209734 -0.209495 51 V 0.213650 -0.151601 52 V 0.215526 -0.228917 53 V 0.218251 -0.228649 54 V 0.221877 -0.191959 55 V 0.229597 -0.122929 56 V 0.233615 -0.106229 57 V 0.265485 -0.030362 Total kinetic energy from orbitals=-3.436857053874D+01 Exact polarizability: 142.008 -3.483 102.852 8.206 -0.303 38.575 Approx polarizability: 106.383 -5.825 95.491 10.287 -0.279 30.855 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 --- -2.2969 -1.2595 -0.9235 0.0709 0.3034 0.7660 Low frequencies --- 46.1230 115.6795 147.1054 Diagonal vibrational polarizability: 36.8174559 35.3994578 54.1961317 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 -- 46.1230 115.6795 147.1054 Red. masses -- 5.4260 4.9211 3.6136 Frc consts -- 0.0068 0.0388 0.0461 IR Inten -- 4.5077 3.4666 5.3434 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.13 0.02 0.00 0.06 0.00 -0.06 0.09 2 6 0.02 -0.02 -0.06 0.02 0.00 0.14 0.04 -0.05 0.08 3 1 -0.05 0.01 -0.12 0.05 0.03 -0.31 -0.10 -0.03 0.28 4 6 -0.03 0.01 -0.05 0.04 0.02 -0.16 -0.04 -0.02 0.16 5 6 0.01 0.00 0.10 0.02 0.01 0.20 0.09 0.01 -0.10 6 6 -0.02 0.02 0.19 0.04 0.03 0.03 0.07 0.06 -0.17 7 6 -0.04 0.02 0.11 0.06 0.05 -0.21 0.00 0.04 0.03 8 1 0.03 0.00 0.16 0.02 0.00 0.36 0.15 0.02 -0.19 9 1 -0.02 0.04 0.32 0.04 0.04 0.06 0.11 0.11 -0.36 10 1 -0.06 0.04 0.17 0.08 0.07 -0.42 -0.03 0.07 0.05 11 8 0.01 -0.05 -0.15 -0.13 -0.12 -0.19 -0.08 -0.01 -0.04 12 8 -0.14 0.12 0.29 -0.03 0.20 0.00 -0.09 0.17 0.02 13 16 0.09 0.01 0.04 -0.04 -0.08 0.01 -0.02 0.02 -0.05 14 6 -0.01 -0.09 -0.25 0.01 0.01 0.18 0.01 -0.09 -0.09 15 1 -0.06 -0.34 -0.25 0.00 0.20 0.19 0.10 -0.26 -0.12 16 1 -0.05 -0.01 -0.49 0.02 -0.05 0.36 -0.03 -0.03 -0.27 17 6 0.02 -0.01 -0.14 0.06 -0.03 -0.01 0.07 -0.10 0.16 18 1 0.05 0.05 -0.15 0.23 -0.03 -0.08 0.17 -0.32 0.11 19 1 0.01 -0.02 -0.20 0.06 -0.03 0.00 0.09 -0.04 0.39 4 5 6 A A A Frequencies -- 236.6985 270.8252 296.5538 Red. masses -- 3.8987 4.8858 5.1592 Frc consts -- 0.1287 0.2111 0.2673 IR Inten -- 13.4623 3.1981 19.9452 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 -0.15 0.05 0.03 -0.05 0.02 -0.09 0.02 2 6 -0.02 -0.04 -0.14 0.08 0.03 -0.06 0.11 -0.08 -0.03 3 1 -0.10 0.00 -0.24 0.17 -0.02 -0.20 -0.07 -0.05 0.03 4 6 -0.07 0.00 -0.13 0.12 -0.03 -0.10 -0.02 -0.04 0.01 5 6 0.01 0.01 -0.13 0.08 0.00 -0.10 0.11 -0.05 0.05 6 6 -0.05 0.04 0.11 0.09 -0.06 0.09 0.08 0.02 0.03 7 6 -0.08 0.03 0.12 0.09 -0.06 0.08 0.01 0.02 -0.05 8 1 0.07 0.03 -0.23 0.05 0.00 -0.21 0.15 -0.04 0.10 9 1 -0.05 0.06 0.29 0.06 -0.09 0.22 0.10 0.07 0.06 10 1 -0.13 0.05 0.31 0.08 -0.07 0.20 -0.01 0.07 -0.13 11 8 0.04 -0.02 0.07 0.04 0.10 -0.04 0.21 0.13 0.16 12 8 0.11 0.21 -0.07 -0.29 -0.10 0.12 -0.07 0.19 -0.08 13 16 0.02 -0.05 0.03 -0.12 0.01 -0.08 -0.15 -0.06 0.01 14 6 -0.02 0.02 0.08 0.01 0.06 0.10 -0.03 -0.17 0.01 15 1 -0.14 0.24 0.12 0.04 0.37 0.13 -0.03 -0.29 0.00 16 1 0.05 -0.04 0.27 0.07 -0.04 0.41 -0.04 -0.14 -0.10 17 6 0.02 -0.13 0.09 0.09 0.00 0.07 -0.03 0.12 -0.13 18 1 -0.05 -0.37 0.12 0.13 -0.21 0.06 -0.17 0.49 -0.05 19 1 0.11 -0.06 0.31 0.12 0.06 0.29 -0.19 0.02 -0.46 7 8 9 A A A Frequencies -- 341.1178 351.3912 431.1368 Red. masses -- 3.8775 4.5252 3.4632 Frc consts -- 0.2658 0.3292 0.3793 IR Inten -- 7.5945 13.1070 39.4211 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.18 0.01 -0.04 0.11 -0.04 0.04 -0.05 0.07 2 6 -0.03 0.16 0.05 -0.06 0.11 -0.06 -0.05 -0.07 0.14 3 1 0.29 0.10 -0.20 0.05 0.01 0.42 -0.03 0.04 -0.30 4 6 0.16 0.08 -0.07 0.00 0.02 0.15 0.00 0.03 -0.08 5 6 -0.07 0.05 -0.10 -0.14 0.00 0.15 -0.01 0.01 -0.05 6 6 0.00 -0.07 0.01 -0.07 -0.07 -0.07 -0.04 0.07 -0.03 7 6 0.10 -0.06 0.07 -0.01 -0.07 -0.08 -0.01 0.06 0.07 8 1 -0.16 0.05 -0.26 -0.26 -0.03 0.40 0.08 0.03 -0.21 9 1 -0.04 -0.17 0.02 -0.08 -0.12 -0.16 -0.02 0.07 -0.12 10 1 0.15 -0.15 0.19 0.04 -0.11 -0.19 -0.02 0.05 0.17 11 8 -0.08 -0.11 0.07 0.19 0.00 0.09 -0.02 -0.10 0.15 12 8 0.02 0.07 -0.05 -0.08 0.11 0.05 -0.08 0.03 0.06 13 16 -0.05 -0.11 0.03 0.06 -0.11 -0.11 0.09 -0.03 -0.13 14 6 -0.03 -0.08 -0.09 -0.03 0.12 -0.05 0.10 0.02 0.00 15 1 -0.06 -0.42 -0.12 -0.03 0.30 -0.03 0.23 0.31 0.00 16 1 -0.23 0.00 -0.38 -0.11 0.05 0.15 0.09 -0.06 0.27 17 6 0.01 0.11 0.07 0.08 -0.06 0.02 -0.13 0.03 -0.01 18 1 0.01 0.12 0.07 -0.01 -0.23 0.06 -0.18 0.41 0.01 19 1 0.13 0.10 -0.01 0.23 -0.01 0.12 -0.20 -0.08 -0.41 10 11 12 A A A Frequencies -- 445.6495 468.6269 558.3031 Red. masses -- 3.0386 3.5955 4.0350 Frc consts -- 0.3556 0.4652 0.7410 IR Inten -- 9.9210 0.2457 5.8651 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 0.26 -0.10 0.02 0.02 0.15 -0.01 0.09 2 6 -0.02 0.02 0.06 0.05 0.03 0.22 -0.08 -0.04 -0.07 3 1 0.01 0.04 -0.21 0.03 0.02 -0.43 0.04 0.15 -0.26 4 6 -0.04 0.03 -0.02 -0.08 -0.01 -0.14 0.09 0.15 -0.06 5 6 -0.03 -0.03 -0.15 0.01 -0.08 0.04 -0.13 -0.05 0.07 6 6 -0.08 -0.04 0.16 0.01 -0.07 -0.14 -0.19 0.07 -0.11 7 6 -0.05 -0.02 -0.13 -0.14 -0.10 0.14 0.03 0.09 0.10 8 1 -0.01 -0.01 -0.49 -0.05 -0.08 -0.04 -0.08 -0.04 0.24 9 1 -0.11 -0.05 0.42 0.08 0.02 -0.45 -0.18 0.02 -0.30 10 1 0.00 -0.02 -0.42 -0.19 -0.10 0.43 0.11 -0.07 0.28 11 8 0.10 0.04 -0.03 0.11 0.07 -0.08 0.08 0.13 -0.07 12 8 0.00 0.01 0.01 0.03 0.01 -0.01 -0.02 -0.02 0.00 13 16 0.04 0.01 -0.03 0.01 0.00 0.02 -0.02 -0.01 0.01 14 6 -0.02 0.00 0.01 -0.09 0.06 -0.01 0.12 -0.15 0.10 15 1 0.17 -0.21 -0.05 -0.11 0.06 0.00 0.20 -0.34 0.05 16 1 -0.11 0.07 -0.21 -0.07 0.07 -0.02 0.07 -0.09 -0.07 17 6 0.06 -0.04 -0.02 0.13 0.03 -0.01 -0.03 -0.11 -0.06 18 1 0.08 -0.11 -0.03 0.27 0.15 -0.07 -0.05 -0.36 -0.05 19 1 0.07 -0.02 0.05 0.03 0.00 -0.08 -0.02 -0.04 0.22 13 14 15 A A A Frequencies -- 578.4809 643.4440 692.2064 Red. masses -- 5.4966 7.7069 4.5216 Frc consts -- 1.0837 1.8800 1.2765 IR Inten -- 5.6321 72.2076 23.6747 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.02 -0.13 0.00 -0.02 -0.10 0.08 -0.01 -0.21 2 6 0.18 0.03 -0.01 -0.05 -0.04 0.16 -0.06 -0.06 0.28 3 1 -0.11 0.22 0.33 -0.05 -0.07 0.15 -0.03 0.00 0.30 4 6 -0.08 0.25 0.06 0.00 -0.06 0.05 0.06 0.02 0.08 5 6 0.05 -0.28 -0.05 0.00 0.03 -0.05 -0.05 -0.04 -0.06 6 6 -0.17 -0.06 0.01 0.00 0.03 0.05 -0.14 0.04 0.05 7 6 -0.22 -0.02 -0.08 0.05 0.03 -0.03 0.09 0.08 -0.03 8 1 0.01 -0.27 0.00 0.06 0.05 -0.32 0.07 0.00 -0.50 9 1 -0.09 0.15 0.20 -0.01 -0.01 0.08 -0.16 -0.02 0.03 10 1 -0.11 -0.15 -0.10 0.04 0.07 -0.17 0.16 -0.01 -0.18 11 8 -0.09 -0.02 0.01 -0.13 0.44 -0.12 0.12 -0.06 -0.03 12 8 -0.01 -0.01 0.01 0.07 -0.02 0.05 -0.01 0.00 -0.03 13 16 0.02 0.00 -0.02 0.09 -0.25 0.01 -0.10 0.03 0.07 14 6 0.09 -0.11 0.04 0.02 0.01 -0.08 0.08 0.10 -0.11 15 1 0.04 0.10 0.06 -0.12 0.20 -0.01 -0.14 0.22 -0.03 16 1 0.11 -0.16 0.24 -0.03 -0.09 0.17 0.25 0.04 0.05 17 6 0.09 0.19 0.11 -0.13 0.11 0.06 0.06 -0.14 -0.04 18 1 0.15 0.26 0.07 0.00 0.09 0.00 0.21 0.08 -0.10 19 1 0.09 0.17 0.03 -0.46 0.12 0.31 -0.07 -0.20 -0.21 16 17 18 A A A Frequencies -- 742.8813 798.4019 831.0015 Red. masses -- 4.8007 1.2224 5.2345 Frc consts -- 1.5610 0.4591 2.1298 IR Inten -- 26.7450 50.0078 8.1640 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.14 0.01 0.00 -0.02 0.10 0.08 -0.06 2 6 -0.07 0.06 0.14 0.00 0.01 -0.04 -0.07 -0.02 0.08 3 1 -0.01 -0.06 0.35 0.06 0.04 -0.40 0.12 0.25 0.28 4 6 0.01 -0.04 0.01 0.00 0.01 0.05 -0.05 0.27 -0.01 5 6 -0.08 0.12 -0.03 0.00 0.00 0.05 0.06 0.15 0.03 6 6 0.01 -0.01 0.01 0.01 -0.01 0.06 0.27 -0.12 0.04 7 6 0.05 -0.02 -0.03 -0.02 -0.01 0.06 -0.22 -0.17 -0.06 8 1 -0.14 0.11 -0.14 0.03 0.02 -0.34 -0.02 0.14 -0.22 9 1 -0.07 -0.15 0.11 0.08 0.04 -0.55 0.31 0.02 0.02 10 1 0.02 -0.01 0.08 0.06 0.03 -0.54 -0.23 -0.13 0.05 11 8 0.06 0.01 -0.02 -0.01 -0.01 0.01 0.01 0.03 0.01 12 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 13 16 0.09 0.10 -0.06 0.00 0.01 0.01 -0.01 -0.01 0.00 14 6 -0.20 -0.37 0.16 -0.01 -0.05 -0.03 0.11 0.00 0.05 15 1 -0.25 -0.05 0.16 -0.04 0.15 0.00 0.09 -0.19 0.03 16 1 -0.20 -0.39 0.39 0.01 -0.11 0.18 0.07 0.05 -0.12 17 6 0.02 0.00 0.01 -0.01 0.01 -0.02 -0.14 -0.19 -0.09 18 1 0.13 0.08 -0.04 -0.05 -0.10 0.01 -0.20 -0.20 -0.05 19 1 0.02 -0.02 -0.08 0.07 0.05 0.08 -0.21 -0.18 -0.04 19 20 21 A A A Frequencies -- 862.7707 881.2999 902.3464 Red. masses -- 1.7942 2.9482 1.4702 Frc consts -- 0.7869 1.3491 0.7053 IR Inten -- 82.8161 5.0139 11.7192 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.08 -0.01 0.10 0.04 -0.02 0.00 0.07 2 6 0.02 -0.03 -0.01 0.06 -0.07 0.00 0.02 0.00 -0.02 3 1 -0.01 -0.02 0.19 0.23 0.17 -0.21 -0.06 -0.03 0.54 4 6 0.01 -0.01 -0.03 0.06 0.14 0.06 0.03 0.01 -0.09 5 6 0.02 -0.07 0.03 0.08 -0.16 -0.04 0.02 -0.05 0.10 6 6 -0.03 0.02 0.05 0.02 0.01 -0.03 -0.01 0.00 0.04 7 6 0.03 0.02 0.02 0.09 0.02 0.02 0.03 0.02 -0.06 8 1 0.11 -0.04 -0.25 0.18 -0.15 0.27 0.11 -0.01 -0.53 9 1 0.03 0.07 -0.35 0.03 0.07 0.20 0.04 0.05 -0.24 10 1 0.05 0.03 -0.15 0.18 -0.09 -0.04 -0.01 -0.03 0.41 11 8 -0.01 0.00 0.01 -0.02 0.02 0.01 -0.01 -0.01 0.01 12 8 -0.04 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 13 16 0.03 -0.01 -0.04 0.02 0.02 0.00 0.00 0.00 0.01 14 6 -0.05 0.09 0.17 -0.22 0.02 -0.06 -0.04 -0.01 -0.06 15 1 -0.21 -0.51 0.11 -0.24 0.27 -0.02 0.08 0.19 -0.05 16 1 -0.07 0.29 -0.49 -0.42 -0.06 0.17 -0.11 -0.07 0.13 17 6 -0.01 -0.02 0.02 -0.08 -0.15 -0.02 -0.03 0.02 -0.04 18 1 -0.03 0.07 0.03 -0.10 0.00 -0.01 -0.09 -0.18 0.00 19 1 -0.08 -0.05 -0.07 -0.30 -0.19 -0.10 0.09 0.07 0.13 22 23 24 A A A Frequencies -- 949.1266 971.5984 984.8530 Red. masses -- 1.5610 1.7184 1.7034 Frc consts -- 0.8285 0.9558 0.9734 IR Inten -- 8.7949 6.7462 0.6983 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.05 0.00 -0.01 0.00 0.00 0.01 0.02 2 6 0.01 -0.01 -0.04 -0.01 0.01 0.11 0.01 0.00 -0.05 3 1 -0.03 -0.02 0.47 -0.07 -0.03 0.35 -0.02 -0.02 0.28 4 6 0.00 0.02 -0.11 0.02 0.00 -0.08 0.01 0.01 -0.08 5 6 -0.02 0.04 -0.08 0.05 -0.04 -0.09 -0.02 0.00 0.10 6 6 -0.01 0.00 0.09 0.01 -0.01 0.00 0.01 0.01 -0.15 7 6 -0.01 -0.02 0.05 -0.01 0.01 0.09 -0.02 -0.02 0.14 8 1 -0.08 0.01 0.38 -0.01 -0.06 0.40 0.04 0.03 -0.40 9 1 0.03 -0.02 -0.46 0.04 0.07 0.03 -0.08 -0.06 0.57 10 1 0.03 0.00 -0.24 0.05 0.05 -0.43 0.07 0.03 -0.55 11 8 -0.01 0.02 -0.02 0.02 -0.03 0.02 -0.01 0.01 -0.01 12 8 0.02 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 13 16 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 14 6 0.01 -0.01 -0.03 -0.01 0.01 0.00 0.00 0.00 -0.01 15 1 0.17 0.11 -0.05 -0.01 0.00 0.00 0.07 0.03 -0.02 16 1 -0.08 -0.05 0.08 -0.01 0.01 -0.02 -0.04 -0.01 0.02 17 6 0.05 -0.06 0.07 -0.08 0.08 -0.10 0.03 -0.02 0.03 18 1 0.13 0.33 0.02 -0.13 -0.46 -0.05 0.03 0.14 0.02 19 1 -0.20 -0.16 -0.23 0.24 0.21 0.33 -0.07 -0.06 -0.10 25 26 27 A A A Frequencies -- 1048.1964 1067.9888 1084.6594 Red. masses -- 1.8463 6.4590 2.4135 Frc consts -- 1.1952 4.3406 1.6730 IR Inten -- 79.4043 150.8175 78.6164 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.08 -0.06 -0.08 -0.10 -0.02 -0.02 0.00 -0.06 2 6 0.04 -0.06 0.01 -0.07 0.11 0.02 -0.02 0.06 0.04 3 1 0.09 -0.02 -0.08 -0.21 0.00 -0.04 -0.11 -0.05 -0.07 4 6 -0.08 -0.04 0.01 0.11 0.03 0.02 0.03 -0.05 0.01 5 6 -0.06 -0.02 0.00 0.12 -0.01 0.01 0.04 -0.01 -0.01 6 6 0.02 0.07 0.01 -0.03 -0.11 -0.01 -0.03 -0.03 -0.01 7 6 0.03 -0.06 -0.01 -0.03 0.11 0.01 -0.02 0.03 0.00 8 1 0.15 0.01 -0.02 -0.24 -0.06 0.00 -0.08 -0.03 0.01 9 1 -0.03 -0.05 0.00 0.11 0.21 0.03 0.03 0.11 0.02 10 1 -0.13 0.15 0.00 0.19 -0.19 0.00 0.00 0.00 -0.01 11 8 0.04 -0.03 -0.02 -0.04 0.04 0.01 -0.13 0.08 0.09 12 8 0.09 0.00 0.07 0.33 0.00 0.29 -0.05 0.00 -0.05 13 16 -0.05 0.01 -0.03 -0.15 0.00 -0.15 0.03 0.00 0.03 14 6 0.01 0.02 0.03 -0.04 -0.01 0.03 0.03 0.01 0.03 15 1 0.65 -0.06 -0.12 -0.10 -0.11 0.03 0.59 -0.06 -0.11 16 1 -0.60 -0.03 0.04 0.21 0.03 -0.10 -0.52 -0.04 0.06 17 6 -0.06 0.04 0.02 0.03 -0.06 -0.01 0.16 -0.10 -0.14 18 1 0.09 -0.09 -0.04 -0.29 0.03 0.12 -0.21 -0.01 0.04 19 1 -0.10 0.04 0.15 0.36 -0.05 -0.34 0.33 -0.05 -0.23 28 29 30 A A A Frequencies -- 1104.0495 1131.3828 1150.4649 Red. masses -- 2.5043 1.3014 1.4232 Frc consts -- 1.7985 0.9815 1.1099 IR Inten -- 7.1127 20.6052 8.3801 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.11 -0.05 0.01 0.01 0.00 0.02 0.03 0.01 2 6 -0.07 0.07 -0.02 -0.01 -0.02 0.02 0.03 0.01 0.01 3 1 -0.43 -0.02 -0.11 0.13 0.00 0.02 -0.40 0.00 -0.04 4 6 0.08 0.03 0.03 -0.01 -0.01 0.00 -0.06 0.04 -0.01 5 6 0.09 0.00 0.02 -0.01 0.00 0.00 -0.05 -0.08 -0.01 6 6 0.02 -0.12 -0.01 -0.01 0.02 0.00 0.09 -0.03 0.01 7 6 -0.02 0.11 0.01 -0.01 -0.03 0.00 0.08 0.06 0.01 8 1 -0.39 -0.06 -0.07 0.18 0.02 0.03 -0.46 -0.13 -0.06 9 1 0.12 0.14 0.02 0.01 0.05 0.01 -0.08 -0.41 -0.03 10 1 0.15 -0.12 0.00 -0.03 0.01 0.00 -0.27 0.51 0.00 11 8 0.10 -0.04 -0.09 0.04 0.01 -0.09 -0.01 0.01 0.00 12 8 -0.05 0.00 -0.05 -0.02 0.00 -0.02 0.00 0.00 0.00 13 16 0.02 0.00 0.03 0.01 0.00 0.01 0.00 0.00 0.00 14 6 -0.04 0.03 0.02 0.00 0.00 -0.01 0.01 0.00 -0.01 15 1 0.50 0.01 -0.11 0.04 0.03 -0.01 -0.12 -0.02 0.03 16 1 -0.33 0.01 -0.03 0.01 -0.01 0.01 0.03 -0.01 0.03 17 6 -0.12 0.04 0.12 -0.03 0.01 0.09 0.01 -0.02 0.00 18 1 0.09 0.10 0.01 -0.68 0.01 0.34 -0.15 -0.03 0.07 19 1 -0.21 -0.02 0.04 0.48 -0.01 -0.34 0.07 -0.02 -0.08 31 32 33 A A A Frequencies -- 1156.8453 1199.9595 1236.7806 Red. masses -- 1.4209 1.1320 1.2294 Frc consts -- 1.1204 0.9604 1.1080 IR Inten -- 9.1061 54.9167 25.8605 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.07 0.01 -0.02 0.00 -0.02 0.06 0.02 0.02 2 6 0.00 0.09 0.00 0.01 0.01 0.00 0.01 -0.04 0.00 3 1 0.40 -0.04 0.05 0.20 0.03 0.00 -0.37 -0.05 -0.04 4 6 0.03 -0.09 0.00 -0.01 0.01 0.01 -0.04 -0.01 -0.01 5 6 0.01 -0.07 0.00 0.00 -0.01 0.00 -0.07 0.00 -0.01 6 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.03 0.04 0.01 7 6 -0.03 0.01 0.00 0.01 0.01 0.00 0.03 -0.05 0.00 8 1 -0.32 -0.10 -0.05 -0.05 -0.01 -0.01 -0.30 -0.02 -0.04 9 1 0.23 0.59 0.07 -0.03 -0.08 -0.01 0.22 0.50 0.06 10 1 -0.29 0.37 -0.01 -0.04 0.08 0.00 0.20 -0.28 0.01 11 8 0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 12 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 14 6 0.05 -0.03 0.00 -0.06 -0.06 0.04 0.03 -0.02 0.01 15 1 -0.02 -0.08 0.01 0.37 0.57 -0.02 -0.26 0.33 0.09 16 1 0.14 -0.05 0.10 0.34 0.19 -0.56 -0.26 0.07 -0.26 17 6 -0.04 -0.05 0.01 0.00 -0.01 -0.01 0.03 0.01 -0.01 18 1 0.03 0.00 -0.02 0.00 0.02 -0.01 -0.06 0.00 0.03 19 1 -0.15 -0.07 -0.03 0.01 0.01 0.03 0.03 0.01 0.02 34 35 36 A A A Frequencies -- 1245.9274 1265.1450 1268.5966 Red. masses -- 1.2916 1.2162 1.1287 Frc consts -- 1.1813 1.1469 1.0702 IR Inten -- 29.8427 18.3201 26.1506 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.05 0.02 0.01 0.02 0.00 -0.01 0.01 0.00 2 6 -0.08 -0.02 -0.02 -0.03 -0.02 -0.02 0.01 0.02 0.01 3 1 0.07 0.01 0.01 -0.17 0.00 -0.03 -0.01 -0.02 0.00 4 6 0.08 0.01 0.01 -0.02 0.02 0.00 0.01 -0.02 0.00 5 6 0.01 0.01 0.00 -0.04 -0.03 0.00 0.03 0.01 0.00 6 6 -0.01 -0.05 0.00 0.04 0.00 0.01 -0.02 0.00 0.00 7 6 -0.04 0.01 0.00 0.04 -0.02 0.00 -0.02 0.01 0.00 8 1 0.29 0.04 0.04 0.13 -0.01 0.00 0.04 0.02 0.00 9 1 0.00 0.00 0.00 0.12 0.20 0.02 -0.07 -0.12 -0.02 10 1 -0.34 0.42 -0.01 0.05 -0.03 0.00 -0.02 0.01 0.00 11 8 0.00 0.01 0.00 -0.02 0.03 0.02 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 14 6 0.02 0.00 0.00 -0.05 0.01 -0.01 0.04 -0.02 0.01 15 1 -0.31 0.26 0.09 0.18 -0.11 -0.06 -0.10 0.13 0.04 16 1 -0.45 0.04 -0.21 0.28 -0.01 0.09 -0.14 0.01 -0.10 17 6 -0.01 0.01 0.02 -0.05 0.01 0.04 0.04 0.06 0.03 18 1 0.27 0.11 -0.10 0.50 -0.26 -0.21 -0.05 -0.67 0.03 19 1 0.27 0.05 -0.05 0.40 -0.03 -0.47 -0.44 -0.17 -0.48 37 38 39 A A A Frequencies -- 1272.8689 1294.1250 1354.1260 Red. masses -- 1.8487 1.5701 4.1433 Frc consts -- 1.7647 1.5493 4.4762 IR Inten -- 24.4452 39.6197 5.3398 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.12 0.00 -0.05 0.00 0.00 0.25 -0.04 0.04 2 6 -0.05 -0.16 -0.01 0.09 0.03 0.00 0.20 0.03 0.02 3 1 0.65 0.12 0.09 0.34 0.01 0.04 -0.44 -0.15 -0.07 4 6 0.00 0.06 0.00 -0.05 -0.03 -0.01 0.14 -0.09 0.01 5 6 -0.02 0.04 0.00 0.06 0.01 0.01 0.08 0.15 0.02 6 6 0.02 0.01 0.00 -0.01 0.05 0.00 -0.16 0.09 -0.01 7 6 0.00 0.02 0.00 -0.02 0.03 0.00 -0.12 -0.15 -0.02 8 1 -0.63 -0.05 -0.08 -0.39 -0.04 -0.05 -0.47 0.08 -0.05 9 1 0.05 0.08 0.01 -0.17 -0.33 -0.04 -0.22 -0.09 -0.03 10 1 -0.01 0.04 0.00 0.21 -0.28 0.01 -0.34 0.17 -0.03 11 8 -0.01 0.00 0.01 0.00 0.02 0.00 -0.02 0.01 0.01 12 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 14 6 -0.09 0.06 -0.01 0.10 -0.02 0.01 -0.20 0.07 -0.02 15 1 0.05 -0.14 -0.04 -0.19 0.09 0.07 0.05 -0.03 -0.05 16 1 -0.07 0.00 0.10 -0.30 -0.01 -0.08 0.17 0.05 0.03 17 6 0.09 0.09 0.00 -0.12 -0.05 0.02 -0.09 -0.06 -0.02 18 1 -0.01 -0.14 0.03 0.27 0.01 -0.13 -0.01 -0.09 -0.03 19 1 0.03 0.03 -0.08 0.40 0.02 -0.16 0.07 -0.03 -0.07 40 41 42 A A A Frequencies -- 1490.2006 1532.3526 1638.8134 Red. masses -- 4.9343 5.0442 10.4088 Frc consts -- 6.4560 6.9784 16.4706 IR Inten -- 14.7092 38.8998 4.0028 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 -0.11 -0.04 0.25 -0.20 0.03 -0.13 -0.47 -0.05 2 6 0.26 -0.04 0.03 0.16 0.23 0.03 -0.04 0.38 0.02 3 1 -0.04 0.15 0.00 0.49 0.01 0.06 -0.03 0.08 0.00 4 6 -0.04 0.18 0.01 -0.21 -0.07 -0.03 0.13 0.19 0.03 5 6 -0.03 0.18 0.01 -0.21 0.02 -0.02 -0.15 -0.21 -0.03 6 6 -0.19 -0.17 -0.03 0.06 -0.18 -0.01 0.16 0.45 0.05 7 6 0.24 -0.13 0.02 0.01 0.19 0.01 0.06 -0.33 -0.01 8 1 0.04 0.16 0.01 0.46 0.10 0.06 0.10 -0.09 0.00 9 1 0.13 0.52 0.05 0.16 0.15 0.03 -0.06 -0.12 -0.02 10 1 -0.23 0.47 0.00 0.20 -0.13 0.02 -0.11 0.02 -0.01 11 8 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.08 0.00 0.01 -0.09 0.06 -0.01 0.01 0.03 0.01 15 1 0.01 -0.04 0.00 -0.08 0.01 0.02 -0.03 -0.04 0.01 16 1 -0.12 -0.01 0.00 -0.13 0.03 -0.03 -0.23 -0.01 -0.04 17 6 -0.07 -0.02 -0.01 -0.04 -0.06 -0.02 0.00 -0.03 0.00 18 1 -0.02 -0.08 0.00 -0.08 -0.06 0.03 -0.04 0.00 0.02 19 1 0.07 0.01 -0.04 -0.15 -0.05 -0.03 -0.17 -0.03 -0.02 43 44 45 A A A Frequencies -- 1649.9505 2652.9850 2655.3726 Red. masses -- 10.9574 1.0843 1.0856 Frc consts -- 17.5752 4.4962 4.5101 IR Inten -- 16.7964 67.7498 87.7243 Atom AN X Y Z X Y Z X Y Z 1 6 -0.25 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.37 -0.20 0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.14 -0.06 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 0.47 -0.03 0.06 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.47 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.22 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.33 0.23 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.13 0.04 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 9 1 0.08 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 -0.13 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.03 -0.01 0.01 -0.01 -0.04 -0.07 0.00 0.02 0.03 15 1 0.04 -0.02 -0.03 0.16 -0.08 0.72 -0.07 0.03 -0.31 16 1 0.00 0.00 0.02 -0.04 0.51 0.15 0.02 -0.23 -0.07 17 6 -0.03 0.00 -0.01 0.01 -0.02 0.03 0.03 -0.04 0.06 18 1 -0.02 -0.07 0.02 -0.12 -0.01 -0.30 -0.28 -0.01 -0.68 19 1 0.12 0.02 -0.01 -0.04 0.22 -0.04 -0.09 0.52 -0.10 46 47 48 A A A Frequencies -- 2720.0087 2734.2795 2747.4324 Red. masses -- 1.0458 1.0503 1.0696 Frc consts -- 4.5589 4.6264 4.7569 IR Inten -- 60.5089 89.7787 13.9355 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 2 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.01 -0.12 -0.01 -0.04 0.34 0.02 4 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 0.01 8 1 0.01 -0.06 0.00 0.00 0.01 0.00 -0.07 0.52 0.02 9 1 0.00 0.00 0.00 -0.02 0.01 0.00 0.48 -0.21 0.04 10 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.45 -0.33 -0.08 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.01 -0.06 0.02 0.00 0.00 0.00 15 1 -0.01 0.00 -0.04 -0.12 0.03 -0.57 -0.01 0.00 -0.03 16 1 0.00 0.06 0.02 -0.04 0.74 0.27 0.00 0.05 0.02 17 6 -0.01 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.23 -0.03 0.54 -0.02 0.00 -0.04 0.01 0.00 0.02 19 1 -0.15 0.76 -0.19 0.01 -0.05 0.01 -0.01 0.03 -0.01 49 50 51 A A A Frequencies -- 2752.1064 2757.7928 2766.7613 Red. masses -- 1.0703 1.0717 1.0791 Frc consts -- 4.7762 4.8024 4.8671 IR Inten -- 64.7524 213.3229 135.8296 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 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.04 -0.32 -0.02 -0.08 0.71 0.04 -0.06 0.48 0.03 4 6 -0.01 0.02 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 5 6 0.01 -0.05 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 6 6 -0.01 0.00 0.00 0.04 -0.02 0.00 -0.04 0.02 0.00 7 6 -0.04 -0.02 -0.01 -0.01 -0.01 0.00 -0.03 -0.03 -0.01 8 1 -0.09 0.69 0.03 -0.04 0.31 0.01 0.04 -0.35 -0.01 9 1 0.15 -0.07 0.01 -0.53 0.23 -0.05 0.54 -0.23 0.05 10 1 0.48 0.36 0.09 0.15 0.11 0.03 0.41 0.31 0.07 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.00 0.02 -0.01 0.00 -0.03 -0.01 0.00 -0.04 16 1 0.00 -0.04 -0.01 0.00 0.06 0.02 0.00 0.06 0.02 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 19 1 0.00 0.03 -0.01 0.00 0.01 0.00 0.01 -0.03 0.01 ------------------- - 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 1 and mass 1.00783 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 6 and mass 12.00000 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 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 16 and mass 31.97207 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 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 -- 744.066522620.916413181.08864 X 0.99998 0.00026 0.00617 Y -0.00032 0.99996 0.00942 Z -0.00617 -0.00942 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11641 0.03305 0.02723 Rotational constants (GHZ): 2.42551 0.68859 0.56733 Zero-point vibrational energy 356049.3 (Joules/Mol) 85.09782 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.36 166.44 211.65 340.56 389.66 (Kelvin) 426.67 490.79 505.57 620.31 641.19 674.25 803.27 832.30 925.77 995.93 1068.84 1148.72 1195.62 1241.33 1267.99 1298.27 1365.58 1397.91 1416.98 1508.12 1536.60 1560.58 1588.48 1627.81 1655.26 1664.44 1726.47 1779.45 1792.61 1820.26 1825.23 1831.37 1861.95 1948.28 2144.06 2204.71 2357.88 2373.91 3817.05 3820.48 3913.48 3934.01 3952.94 3959.66 3967.84 3980.75 Zero-point correction= 0.135612 (Hartree/Particle) Thermal correction to Energy= 0.145001 Thermal correction to Enthalpy= 0.145945 Thermal correction to Gibbs Free Energy= 0.100423 Sum of electronic and zero-point Energies= 0.056644 Sum of electronic and thermal Energies= 0.066033 Sum of electronic and thermal Enthalpies= 0.066977 Sum of electronic and thermal Free Energies= 0.021455 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.989 36.541 95.810 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.207 Vibrational 89.212 30.579 24.338 Vibration 1 0.595 1.979 4.977 Vibration 2 0.608 1.936 3.171 Vibration 3 0.617 1.906 2.709 Vibration 4 0.656 1.785 1.828 Vibration 5 0.675 1.727 1.591 Vibration 6 0.690 1.680 1.436 Vibration 7 0.721 1.593 1.207 Vibration 8 0.728 1.572 1.160 Vibration 9 0.792 1.402 0.855 Vibration 10 0.805 1.370 0.809 Vibration 11 0.826 1.320 0.741 Vibration 12 0.914 1.122 0.527 Vibration 13 0.935 1.078 0.488 Q Log10(Q) Ln(Q) Total Bot 0.643981D-46 -46.191127 -106.359001 Total V=0 0.153439D+17 16.185936 37.269495 Vib (Bot) 0.843708D-60 -60.073808 -138.325055 Vib (Bot) 1 0.448362D+01 0.651629 1.500431 Vib (Bot) 2 0.176832D+01 0.247561 0.570030 Vib (Bot) 3 0.137953D+01 0.139732 0.321745 Vib (Bot) 4 0.829638D+00 -0.081111 -0.186766 Vib (Bot) 5 0.713302D+00 -0.146727 -0.337851 Vib (Bot) 6 0.642528D+00 -0.192108 -0.442345 Vib (Bot) 7 0.543958D+00 -0.264435 -0.608883 Vib (Bot) 8 0.524580D+00 -0.280188 -0.645157 Vib (Bot) 9 0.403779D+00 -0.393856 -0.906887 Vib (Bot) 10 0.386158D+00 -0.413235 -0.951508 Vib (Bot) 11 0.360349D+00 -0.443277 -1.020682 Vib (Bot) 12 0.278844D+00 -0.554639 -1.277105 Vib (Bot) 13 0.263818D+00 -0.578695 -1.332494 Vib (V=0) 0.201027D+03 2.303255 5.303441 Vib (V=0) 1 0.501141D+01 0.699960 1.611718 Vib (V=0) 2 0.233765D+01 0.368779 0.849146 Vib (V=0) 3 0.196735D+01 0.293881 0.676687 Vib (V=0) 4 0.146866D+01 0.166921 0.384350 Vib (V=0) 5 0.137109D+01 0.137066 0.315607 Vib (V=0) 6 0.131415D+01 0.118645 0.273191 Vib (V=0) 7 0.123884D+01 0.093017 0.214179 Vib (V=0) 8 0.122470D+01 0.088028 0.202693 Vib (V=0) 9 0.114268D+01 0.057925 0.133377 Vib (V=0) 10 0.113176D+01 0.053754 0.123772 Vib (V=0) 11 0.111632D+01 0.047789 0.110038 Vib (V=0) 12 0.107250D+01 0.030396 0.069990 Vib (V=0) 13 0.106533D+01 0.027485 0.063286 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.891593D+06 5.950167 13.700765 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016710 0.000002915 0.000000431 2 6 0.000018484 -0.000005423 0.000004720 3 1 0.000003178 -0.000001983 -0.000003323 4 6 -0.000023256 -0.000008527 0.000000193 5 6 -0.000023715 0.000006300 -0.000000428 6 6 -0.000003664 0.000021236 0.000001091 7 6 0.000007438 -0.000020778 -0.000001943 8 1 0.000001770 0.000003235 -0.000002014 9 1 -0.000002126 -0.000002477 -0.000000679 10 1 -0.000003487 0.000000957 0.000001839 11 8 0.000008014 0.000002929 0.000004806 12 8 -0.000011541 0.000000079 -0.000012532 13 16 0.000015725 0.000008232 0.000009673 14 6 -0.000012733 -0.000008839 0.000002813 15 1 0.000005399 -0.000000013 -0.000000525 16 1 0.000002811 -0.000001427 0.000002075 17 6 -0.000005845 0.000000865 -0.000014900 18 1 0.000004737 0.000001420 0.000008699 19 1 0.000002100 0.000001298 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023715 RMS 0.000008760 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025200 RMS 0.000005050 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 --- 0.00110 0.00604 0.00682 0.01161 0.01233 Eigenvalues --- 0.01781 0.01823 0.02267 0.02699 0.02777 Eigenvalues --- 0.02997 0.03304 0.03746 0.04167 0.04468 Eigenvalues --- 0.06090 0.07070 0.08310 0.08369 0.08939 Eigenvalues --- 0.09100 0.10927 0.11037 0.11094 0.11840 Eigenvalues --- 0.14166 0.14528 0.15188 0.15632 0.16198 Eigenvalues --- 0.16385 0.19373 0.21234 0.24582 0.25088 Eigenvalues --- 0.25231 0.25795 0.26356 0.26461 0.27383 Eigenvalues --- 0.27934 0.28123 0.33877 0.38441 0.40295 Eigenvalues --- 0.48158 0.49193 0.52698 0.53126 0.53611 Eigenvalues --- 0.68716 Angle between quadratic step and forces= 69.06 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010476 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 2.66181 0.00001 0.00000 -0.00003 -0.00003 2.66178 R2 2.65582 0.00002 0.00000 0.00008 0.00008 2.65590 R3 2.80360 0.00000 0.00000 -0.00001 -0.00001 2.80359 R4 2.64710 0.00003 0.00000 0.00009 0.00009 2.64719 R5 2.83888 0.00001 0.00000 0.00000 0.00000 2.83888 R6 2.05671 0.00000 0.00000 0.00001 0.00001 2.05672 R7 2.63730 0.00000 0.00000 -0.00005 -0.00005 2.63724 R8 2.63830 0.00000 0.00000 -0.00005 -0.00005 2.63825 R9 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 R10 2.64461 0.00002 0.00000 0.00008 0.00008 2.64469 R11 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R12 2.05840 0.00000 0.00000 0.00000 0.00000 2.05841 R13 3.17316 0.00000 0.00000 -0.00002 -0.00002 3.17314 R14 2.70756 0.00000 0.00000 -0.00001 -0.00001 2.70755 R15 2.76842 -0.00002 0.00000 -0.00004 -0.00004 2.76838 R16 3.47978 0.00001 0.00000 0.00007 0.00007 3.47985 R17 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 R18 2.08985 0.00000 0.00000 0.00000 0.00000 2.08984 R19 2.09196 0.00001 0.00000 0.00005 0.00005 2.09201 R20 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 A1 2.08227 0.00000 0.00000 -0.00001 -0.00001 2.08226 A2 2.10389 0.00000 0.00000 0.00002 0.00002 2.10391 A3 2.09661 0.00001 0.00000 -0.00001 -0.00001 2.09660 A4 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A5 2.08051 0.00000 0.00000 0.00006 0.00006 2.08057 A6 2.10690 0.00000 0.00000 -0.00006 -0.00006 2.10684 A7 2.09373 0.00000 0.00000 -0.00005 -0.00005 2.09368 A8 2.09959 0.00000 0.00000 0.00001 0.00001 2.09960 A9 2.08983 0.00000 0.00000 0.00004 0.00004 2.08987 A10 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A11 2.09339 0.00000 0.00000 -0.00004 -0.00004 2.09334 A12 2.09137 0.00000 0.00000 0.00004 0.00004 2.09141 A13 2.09266 0.00000 0.00000 0.00000 0.00000 2.09265 A14 2.09518 0.00000 0.00000 0.00006 0.00006 2.09523 A15 2.09533 0.00000 0.00000 -0.00005 -0.00005 2.09528 A16 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A17 2.09219 0.00000 0.00000 0.00005 0.00005 2.09224 A18 2.09285 0.00000 0.00000 -0.00005 -0.00005 2.09280 A19 2.08408 0.00000 0.00000 0.00006 0.00006 2.08414 A20 1.91205 0.00000 0.00000 0.00000 0.00000 1.91205 A21 1.77641 0.00000 0.00000 0.00004 0.00004 1.77646 A22 1.80188 0.00000 0.00000 0.00000 0.00000 1.80188 A23 1.98117 0.00000 0.00000 0.00001 0.00001 1.98117 A24 1.91812 0.00000 0.00000 0.00004 0.00004 1.91816 A25 1.96180 0.00000 0.00000 0.00005 0.00005 1.96184 A26 1.89519 -0.00001 0.00000 -0.00008 -0.00008 1.89511 A27 1.87180 0.00000 0.00000 0.00000 0.00000 1.87180 A28 1.82831 0.00000 0.00000 -0.00002 -0.00002 1.82830 A29 1.90096 0.00000 0.00000 0.00009 0.00009 1.90105 A30 1.96478 0.00000 0.00000 -0.00002 -0.00002 1.96476 A31 1.97786 0.00000 0.00000 0.00001 0.00001 1.97787 A32 1.91534 0.00000 0.00000 -0.00004 -0.00004 1.91530 A33 1.79468 0.00000 0.00000 -0.00002 -0.00002 1.79466 A34 1.90226 0.00000 0.00000 -0.00002 -0.00002 1.90223 D1 0.01456 0.00000 0.00000 0.00000 0.00000 0.01456 D2 -3.08801 0.00000 0.00000 -0.00004 -0.00004 -3.08805 D3 -3.09590 0.00000 0.00000 0.00003 0.00003 -3.09587 D4 0.08472 0.00000 0.00000 -0.00002 -0.00002 0.08471 D5 3.13344 0.00000 0.00000 -0.00012 -0.00012 3.13333 D6 -0.01694 0.00000 0.00000 -0.00006 -0.00006 -0.01700 D7 -0.03915 0.00000 0.00000 -0.00014 -0.00014 -0.03930 D8 3.09365 0.00000 0.00000 -0.00009 -0.00009 3.09356 D9 -0.70810 0.00000 0.00000 0.00011 0.00011 -0.70799 D10 1.41795 0.00000 0.00000 0.00004 0.00004 1.41800 D11 -2.83640 0.00000 0.00000 0.00008 0.00008 -2.83632 D12 2.46489 0.00000 0.00000 0.00014 0.00014 2.46502 D13 -1.69225 0.00000 0.00000 0.00007 0.00007 -1.69218 D14 0.33658 0.00000 0.00000 0.00010 0.00010 0.33669 D15 0.00046 0.00000 0.00000 0.00005 0.00005 0.00051 D16 -3.13894 0.00000 0.00000 0.00008 0.00008 -3.13886 D17 3.10242 0.00000 0.00000 0.00010 0.00010 3.10252 D18 -0.03698 0.00000 0.00000 0.00013 0.00013 -0.03685 D19 0.84011 0.00000 0.00000 -0.00014 -0.00014 0.83997 D20 -1.28828 0.00000 0.00000 -0.00014 -0.00014 -1.28842 D21 2.82607 0.00000 0.00000 -0.00010 -0.00010 2.82597 D22 -2.26218 0.00000 0.00000 -0.00019 -0.00019 -2.26237 D23 1.89261 0.00000 0.00000 -0.00019 -0.00019 1.89243 D24 -0.27622 0.00000 0.00000 -0.00015 -0.00015 -0.27637 D25 0.00430 0.00000 0.00000 0.00006 0.00006 0.00436 D26 -3.13583 0.00000 0.00000 0.00009 0.00009 -3.13574 D27 3.13712 0.00000 0.00000 0.00012 0.00012 3.13724 D28 -0.00301 0.00000 0.00000 0.00015 0.00015 -0.00286 D29 -0.01324 0.00000 0.00000 -0.00005 -0.00005 -0.01328 D30 3.13427 0.00000 0.00000 -0.00003 -0.00003 3.13424 D31 3.12616 0.00000 0.00000 -0.00007 -0.00007 3.12609 D32 -0.00951 0.00000 0.00000 -0.00006 -0.00006 -0.00957 D33 0.01089 0.00000 0.00000 -0.00001 -0.00001 0.01087 D34 -3.13217 0.00000 0.00000 -0.00004 -0.00004 -3.13221 D35 -3.13662 0.00000 0.00000 -0.00003 -0.00003 -3.13665 D36 0.00351 0.00000 0.00000 -0.00006 -0.00006 0.00345 D37 -1.43317 0.00000 0.00000 -0.00019 -0.00019 -1.43336 D38 0.46584 0.00000 0.00000 -0.00017 -0.00017 0.46567 D39 -1.10396 0.00000 0.00000 0.00027 0.00027 -1.10369 D40 1.05413 0.00000 0.00000 0.00027 0.00027 1.05441 D41 3.07642 0.00000 0.00000 0.00022 0.00022 3.07664 D42 0.41588 0.00000 0.00000 -0.00001 -0.00001 0.41588 D43 -1.72289 0.00000 0.00000 -0.00001 -0.00001 -1.72290 D44 2.59350 0.00000 0.00000 0.00005 0.00005 2.59355 D45 2.39850 0.00000 0.00000 0.00001 0.00001 2.39850 D46 0.25972 0.00000 0.00000 0.00001 0.00001 0.25973 D47 -1.70708 0.00000 0.00000 0.00007 0.00007 -1.70701 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000334 0.001800 YES RMS Displacement 0.000105 0.001200 YES Predicted change in Energy=-7.619402D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4086 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4054 -DE/DX = 0.0 ! ! R3 R(1,14) 1.4836 -DE/DX = 0.0 ! ! R4 R(2,5) 1.4008 -DE/DX = 0.0 ! ! R5 R(2,17) 1.5023 -DE/DX = 0.0 ! ! R6 R(3,4) 1.0884 -DE/DX = 0.0 ! ! R7 R(4,7) 1.3956 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3961 -DE/DX = 0.0 ! ! R9 R(5,8) 1.0895 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3995 -DE/DX = 0.0 ! ! R11 R(6,9) 1.0884 -DE/DX = 0.0 ! ! R12 R(7,10) 1.0893 -DE/DX = 0.0 ! ! R13 R(11,13) 1.6792 -DE/DX = 0.0 ! ! R14 R(11,17) 1.4328 -DE/DX = 0.0 ! ! R15 R(12,13) 1.465 -DE/DX = 0.0 ! ! R16 R(13,14) 1.8414 -DE/DX = 0.0 ! ! R17 R(14,15) 1.1129 -DE/DX = 0.0 ! ! R18 R(14,16) 1.1059 -DE/DX = 0.0 ! ! R19 R(17,18) 1.107 -DE/DX = 0.0 ! ! R20 R(17,19) 1.1088 -DE/DX = 0.0 ! ! A1 A(2,1,4) 119.3052 -DE/DX = 0.0 ! ! A2 A(2,1,14) 120.5438 -DE/DX = 0.0 ! ! A3 A(4,1,14) 120.1269 -DE/DX = 0.0 ! ! A4 A(1,2,5) 120.0405 -DE/DX = 0.0 ! ! A5 A(1,2,17) 119.2046 -DE/DX = 0.0 ! ! A6 A(5,2,17) 120.7165 -DE/DX = 0.0 ! ! A7 A(1,4,3) 119.962 -DE/DX = 0.0 ! ! A8 A(1,4,7) 120.2978 -DE/DX = 0.0 ! ! A9 A(3,4,7) 119.7382 -DE/DX = 0.0 ! ! A10 A(2,5,6) 120.2311 -DE/DX = 0.0 ! ! A11 A(2,5,8) 119.9422 -DE/DX = 0.0 ! ! A12 A(6,5,8) 119.8266 -DE/DX = 0.0 ! ! A13 A(5,6,7) 119.9005 -DE/DX = 0.0 ! ! A14 A(5,6,9) 120.0448 -DE/DX = 0.0 ! ! A15 A(7,6,9) 120.0538 -DE/DX = 0.0 ! ! A16 A(4,7,6) 120.2149 -DE/DX = 0.0 ! ! A17 A(4,7,10) 119.8736 -DE/DX = 0.0 ! ! A18 A(6,7,10) 119.9115 -DE/DX = 0.0 ! ! A19 A(13,11,17) 119.409 -DE/DX = 0.0 ! ! A20 A(11,13,12) 109.5521 -DE/DX = 0.0 ! ! A21 A(11,13,14) 101.781 -DE/DX = 0.0 ! ! A22 A(12,13,14) 103.24 -DE/DX = 0.0 ! ! A23 A(1,14,13) 113.5125 -DE/DX = 0.0 ! ! A24 A(1,14,15) 109.9 -DE/DX = 0.0 ! ! A25 A(1,14,16) 112.4028 -DE/DX = 0.0 ! ! A26 A(13,14,15) 108.5863 -DE/DX = 0.0 ! ! A27 A(13,14,16) 107.2465 -DE/DX = 0.0 ! ! A28 A(15,14,16) 104.7547 -DE/DX = 0.0 ! ! A29 A(2,17,11) 108.917 -DE/DX = 0.0 ! ! A30 A(2,17,18) 112.5738 -DE/DX = 0.0 ! ! A31 A(2,17,19) 113.3231 -DE/DX = 0.0 ! ! A32 A(11,17,18) 109.7409 -DE/DX = 0.0 ! ! A33 A(11,17,19) 102.8278 -DE/DX = 0.0 ! ! A34 A(18,17,19) 108.9913 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) 0.8339 -DE/DX = 0.0 ! ! D2 D(4,1,2,17) -176.9297 -DE/DX = 0.0 ! ! D3 D(14,1,2,5) -177.3821 -DE/DX = 0.0 ! ! D4 D(14,1,2,17) 4.8542 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 179.533 -DE/DX = 0.0 ! ! D6 D(2,1,4,7) -0.9705 -DE/DX = 0.0 ! ! D7 D(14,1,4,3) -2.2433 -DE/DX = 0.0 ! ! D8 D(14,1,4,7) 177.2531 -DE/DX = 0.0 ! ! D9 D(2,1,14,13) -40.571 -DE/DX = 0.0 ! ! D10 D(2,1,14,15) 81.2426 -DE/DX = 0.0 ! ! D11 D(2,1,14,16) -162.5137 -DE/DX = 0.0 ! ! D12 D(4,1,14,13) 141.2276 -DE/DX = 0.0 ! ! D13 D(4,1,14,15) -96.9588 -DE/DX = 0.0 ! ! D14 D(4,1,14,16) 19.2849 -DE/DX = 0.0 ! ! D15 D(1,2,5,6) 0.0263 -DE/DX = 0.0 ! ! D16 D(1,2,5,8) -179.848 -DE/DX = 0.0 ! ! D17 D(17,2,5,6) 177.7557 -DE/DX = 0.0 ! ! D18 D(17,2,5,8) -2.1186 -DE/DX = 0.0 ! ! D19 D(1,2,17,11) 48.1349 -DE/DX = 0.0 ! ! D20 D(1,2,17,18) -73.8131 -DE/DX = 0.0 ! ! D21 D(1,2,17,19) 161.9219 -DE/DX = 0.0 ! ! D22 D(5,2,17,11) -129.6133 -DE/DX = 0.0 ! ! D23 D(5,2,17,18) 108.4387 -DE/DX = 0.0 ! ! D24 D(5,2,17,19) -15.8263 -DE/DX = 0.0 ! ! D25 D(1,4,7,6) 0.2461 -DE/DX = 0.0 ! ! D26 D(1,4,7,10) -179.6701 -DE/DX = 0.0 ! ! D27 D(3,4,7,6) 179.7437 -DE/DX = 0.0 ! ! D28 D(3,4,7,10) -0.1725 -DE/DX = 0.0 ! ! D29 D(2,5,6,7) -0.7586 -DE/DX = 0.0 ! ! D30 D(2,5,6,9) 179.5803 -DE/DX = 0.0 ! ! D31 D(8,5,6,7) 179.116 -DE/DX = 0.0 ! ! D32 D(8,5,6,9) -0.5451 -DE/DX = 0.0 ! ! D33 D(5,6,7,4) 0.6237 -DE/DX = 0.0 ! ! D34 D(5,6,7,10) -179.4602 -DE/DX = 0.0 ! ! D35 D(9,6,7,4) -179.7152 -DE/DX = 0.0 ! ! D36 D(9,6,7,10) 0.2009 -DE/DX = 0.0 ! ! D37 D(17,11,13,12) -82.1143 -DE/DX = 0.0 ! ! D38 D(17,11,13,14) 26.6905 -DE/DX = 0.0 ! ! D39 D(13,11,17,2) -63.2522 -DE/DX = 0.0 ! ! D40 D(13,11,17,18) 60.3972 -DE/DX = 0.0 ! ! D41 D(13,11,17,19) 176.2657 -DE/DX = 0.0 ! ! D42 D(11,13,14,1) 23.8284 -DE/DX = 0.0 ! ! D43 D(11,13,14,15) -98.7141 -DE/DX = 0.0 ! ! D44 D(11,13,14,16) 148.5964 -DE/DX = 0.0 ! ! D45 D(12,13,14,1) 137.4237 -DE/DX = 0.0 ! ! D46 D(12,13,14,15) 14.8811 -DE/DX = 0.0 ! ! D47 D(12,13,14,16) -97.8084 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-149|Freq|RPM6|ZDO|C8H8O2S1|CH3114|08-Mar-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||e xoprod_optfreq_min_PM6_1||0,1|C,-0.6279046578,-0.678529183,0.215682665 2|C,-0.8574156545,0.7112069671,0.2110355924|H,-1.5438803809,-2.6306696 559,0.0216677783|C,-1.7102086,-1.555106904,0.0276089777|C,-2.156059506 5,1.2069128425,0.0378408791|C,-3.2274756213,0.3277040535,-0.1301729324 |C,-3.0014592328,-1.0533466768,-0.141504991|H,-2.3314070977,2.28218924 67,0.0320305279|H,-4.2362571087,0.7160315999,-0.2576758759|H,-3.836040 802,-1.7391983899,-0.2813866112|O,1.335198622,1.2430630409,-0.57310562 1|O,3.11105599,-0.1735814485,0.6317719921|S,2.0615401421,-0.2593622768 ,-0.3867238183|C,0.7334839642,-1.2170760655,0.4558177378|H,0.946881152 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 08 20:51:02 2017.