Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11380. 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 15-Nov-2016 ****************************************** %chk=H:\Trans_states_complab\tut_ex3_xyl_chel\product_xyl_B3LYPopt_min.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine po p=full gfprint ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.63462 -0.67665 0.24068 C -0.86577 0.7134 0.23137 H -1.54196 -2.63149 0.03701 C -1.7102 -1.55626 0.03573 C -2.16018 1.20737 0.02895 C -3.22583 0.32501 -0.16169 C -2.99826 -1.05577 -0.16239 H -2.33716 2.28229 0.01663 H -4.23192 0.71139 -0.31465 H -3.8291 -1.74296 -0.31761 S 2.01546 -0.27016 -0.45225 O 3.15637 -0.24185 0.46457 O 1.3245 1.25998 -0.54699 C 0.30515 1.64236 0.38426 H 0.71776 1.64057 1.41122 H 0.08043 2.68664 0.08724 C 0.73119 -1.19742 0.4893 H 0.97283 -1.1479 1.57361 H 0.83465 -2.26677 0.22838 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(1,17) 1.4827 estimate D2E/DX2 ! ! R4 R(2,5) 1.4002 estimate D2E/DX2 ! ! R5 R(2,14) 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(11,12) 1.4639 estimate D2E/DX2 ! ! R14 R(11,13) 1.6816 estimate D2E/DX2 ! ! R15 R(11,17) 1.8427 estimate D2E/DX2 ! ! R16 R(13,14) 1.4327 estimate D2E/DX2 ! ! R17 R(14,15) 1.1068 estimate D2E/DX2 ! ! R18 R(14,16) 1.1087 estimate D2E/DX2 ! ! R19 R(17,18) 1.112 estimate D2E/DX2 ! ! R20 R(17,19) 1.1056 estimate D2E/DX2 ! ! A1 A(2,1,4) 119.4193 estimate D2E/DX2 ! ! A2 A(2,1,17) 119.9123 estimate D2E/DX2 ! ! A3 A(4,1,17) 120.6596 estimate D2E/DX2 ! ! A4 A(1,2,5) 120.0403 estimate D2E/DX2 ! ! A5 A(1,2,14) 118.7762 estimate D2E/DX2 ! ! A6 A(5,2,14) 121.1345 estimate D2E/DX2 ! ! A7 A(1,4,3) 120.0126 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) 119.8585 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(12,11,13) 109.7506 estimate D2E/DX2 ! ! A20 A(12,11,17) 103.468 estimate D2E/DX2 ! ! A21 A(13,11,17) 101.554 estimate D2E/DX2 ! ! A22 A(11,13,14) 119.9076 estimate D2E/DX2 ! ! A23 A(2,14,13) 108.8648 estimate D2E/DX2 ! ! A24 A(2,14,15) 112.5795 estimate D2E/DX2 ! ! A25 A(2,14,16) 113.3999 estimate D2E/DX2 ! ! A26 A(13,14,15) 109.722 estimate D2E/DX2 ! ! A27 A(13,14,16) 102.7953 estimate D2E/DX2 ! ! A28 A(15,14,16) 109.006 estimate D2E/DX2 ! ! A29 A(1,17,11) 112.3076 estimate D2E/DX2 ! ! A30 A(1,17,18) 110.3669 estimate D2E/DX2 ! ! A31 A(1,17,19) 112.7276 estimate D2E/DX2 ! ! A32 A(11,17,18) 108.9271 estimate D2E/DX2 ! ! A33 A(11,17,19) 107.5118 estimate D2E/DX2 ! ! A34 A(18,17,19) 104.6468 estimate D2E/DX2 ! ! D1 D(4,1,2,5) 0.4689 estimate D2E/DX2 ! ! D2 D(4,1,2,14) -177.0155 estimate D2E/DX2 ! ! D3 D(17,1,2,5) -178.4594 estimate D2E/DX2 ! ! D4 D(17,1,2,14) 4.0562 estimate D2E/DX2 ! ! D5 D(2,1,4,3) 179.7545 estimate D2E/DX2 ! ! D6 D(2,1,4,7) -0.6141 estimate D2E/DX2 ! ! D7 D(17,1,4,3) -1.3254 estimate D2E/DX2 ! ! D8 D(17,1,4,7) 178.3059 estimate D2E/DX2 ! ! D9 D(2,1,17,11) -44.2206 estimate D2E/DX2 ! ! D10 D(2,1,17,18) 77.5351 estimate D2E/DX2 ! ! D11 D(2,1,17,19) -165.8539 estimate D2E/DX2 ! ! D12 D(4,1,17,11) 136.8647 estimate D2E/DX2 ! ! D13 D(4,1,17,18) -101.3797 estimate D2E/DX2 ! ! D14 D(4,1,17,19) 15.2313 estimate D2E/DX2 ! ! D15 D(1,2,5,6) 0.1211 estimate D2E/DX2 ! ! D16 D(1,2,5,8) -179.6754 estimate D2E/DX2 ! ! D17 D(14,2,5,6) 177.545 estimate D2E/DX2 ! ! D18 D(14,2,5,8) -2.2515 estimate D2E/DX2 ! ! D19 D(1,2,14,13) 50.1612 estimate D2E/DX2 ! ! D20 D(1,2,14,15) -71.7299 estimate D2E/DX2 ! ! D21 D(1,2,14,16) 163.9193 estimate D2E/DX2 ! ! D22 D(5,2,14,13) -127.2946 estimate D2E/DX2 ! ! D23 D(5,2,14,15) 110.8144 estimate D2E/DX2 ! ! D24 D(5,2,14,16) -13.5365 estimate D2E/DX2 ! ! D25 D(1,4,7,6) 0.1703 estimate D2E/DX2 ! ! D26 D(1,4,7,10) -179.8009 estimate D2E/DX2 ! ! D27 D(3,4,7,6) 179.8024 estimate D2E/DX2 ! ! D28 D(3,4,7,10) -0.1687 estimate D2E/DX2 ! ! D29 D(2,5,6,7) -0.5694 estimate D2E/DX2 ! ! D30 D(2,5,6,9) 179.7409 estimate D2E/DX2 ! ! D31 D(8,5,6,7) 179.2275 estimate D2E/DX2 ! ! D32 D(8,5,6,9) -0.4623 estimate D2E/DX2 ! ! D33 D(5,6,7,4) 0.4247 estimate D2E/DX2 ! ! D34 D(5,6,7,10) -179.6042 estimate D2E/DX2 ! ! D35 D(9,6,7,4) -179.8856 estimate D2E/DX2 ! ! D36 D(9,6,7,10) 0.0855 estimate D2E/DX2 ! ! D37 D(12,11,13,14) -88.1581 estimate D2E/DX2 ! ! D38 D(17,11,13,14) 20.8667 estimate D2E/DX2 ! ! D39 D(12,11,17,1) 143.9824 estimate D2E/DX2 ! ! D40 D(12,11,17,18) 21.4093 estimate D2E/DX2 ! ! D41 D(12,11,17,19) -91.4518 estimate D2E/DX2 ! ! D42 D(13,11,17,1) 30.1772 estimate D2E/DX2 ! ! D43 D(13,11,17,18) -92.3959 estimate D2E/DX2 ! ! D44 D(13,11,17,19) 154.743 estimate D2E/DX2 ! ! D45 D(11,13,14,2) -60.9851 estimate D2E/DX2 ! ! D46 D(11,13,14,15) 62.6249 estimate D2E/DX2 ! ! D47 D(11,13,14,16) 178.4856 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 -0.634615 -0.676647 0.240678 2 6 0 -0.865773 0.713402 0.231370 3 1 0 -1.541956 -2.631486 0.037011 4 6 0 -1.710203 -1.556259 0.035731 5 6 0 -2.160176 1.207370 0.028950 6 6 0 -3.225831 0.325008 -0.161687 7 6 0 -2.998262 -1.055772 -0.162390 8 1 0 -2.337155 2.282287 0.016626 9 1 0 -4.231916 0.711386 -0.314654 10 1 0 -3.829096 -1.742956 -0.317606 11 16 0 2.015465 -0.270161 -0.452246 12 8 0 3.156374 -0.241848 0.464571 13 8 0 1.324499 1.259979 -0.546992 14 6 0 0.305146 1.642362 0.384256 15 1 0 0.717758 1.640569 1.411216 16 1 0 0.080434 2.686636 0.087243 17 6 0 0.731189 -1.197415 0.489296 18 1 0 0.972834 -1.147896 1.573609 19 1 0 0.834651 -2.266766 0.228377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409169 0.000000 3 H 2.164750 3.418081 0.000000 4 C 1.404496 2.429547 1.088311 0.000000 5 C 2.433451 1.400163 3.888326 2.800030 0.000000 6 C 2.807064 2.423885 3.408192 2.423895 1.396612 7 C 2.427556 2.798666 2.154869 1.396007 2.420911 8 H 3.421130 2.161592 4.977743 3.889456 1.089459 9 H 3.895588 3.410141 4.305153 3.409402 2.157816 10 H 3.413708 3.887975 2.479163 2.156249 3.407318 11 S 2.769169 3.120298 4.297729 3.971495 4.455404 12 O 3.822404 4.140598 5.288429 5.059165 5.527721 13 O 2.865148 2.387862 4.868380 4.180930 3.532342 14 C 2.506306 1.502462 4.668848 3.796614 2.528492 15 H 2.927211 2.181570 5.024460 4.243426 3.221929 16 H 3.441876 2.193110 5.560314 4.605561 2.685509 17 C 1.482711 2.503604 2.725493 2.508961 3.788786 18 H 2.140718 2.940495 3.299446 3.119378 4.212956 19 H 2.165034 3.431159 2.412033 2.649191 4.591120 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 1.088528 2.160540 2.483464 0.000000 10 H 2.159795 1.089311 4.305831 2.487181 0.000000 11 S 5.282976 5.083174 5.067557 6.325515 6.028777 12 O 6.437862 6.239799 6.062242 7.490172 7.187623 13 O 4.661345 4.919033 3.843239 5.588263 5.969068 14 C 3.808054 4.300146 2.743430 4.684029 5.389336 15 H 4.444842 4.853380 3.418944 5.323653 5.925449 16 H 4.070705 4.852453 2.452187 4.760199 5.921960 17 C 4.289471 3.788610 4.663312 5.377943 4.663143 18 H 4.775928 4.334949 5.014617 5.840538 5.195125 19 H 4.832904 4.038617 5.549691 5.902065 4.724723 11 12 13 14 15 11 S 0.000000 12 O 1.463909 0.000000 13 O 1.681588 2.575754 0.000000 14 C 2.698642 3.418508 1.432662 0.000000 15 H 2.967730 3.222806 2.085081 1.106751 0.000000 16 H 3.574639 4.263778 1.996322 1.108702 1.803702 17 C 1.842733 2.606768 2.732159 2.873479 2.984002 18 H 2.441636 2.611271 3.227767 3.105786 2.804812 19 H 2.417437 3.089738 3.644047 3.947905 4.084120 16 17 18 19 16 H 0.000000 17 C 3.958659 0.000000 18 H 4.208242 1.112016 0.000000 19 H 5.012480 1.105574 1.755168 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 -0.603043 -0.661662 0.207025 2 6 0 -0.787636 0.734787 0.247177 3 1 0 -1.576690 -2.577134 -0.055888 4 6 0 -1.708882 -1.497510 -0.019000 5 6 0 -2.066199 1.278120 0.072467 6 6 0 -3.162101 0.438702 -0.139433 7 6 0 -2.980856 -0.948025 -0.189243 8 1 0 -2.207207 2.358104 0.098379 9 1 0 -4.155762 0.863296 -0.270781 10 1 0 -3.835294 -1.601502 -0.361007 11 16 0 2.054155 -0.319705 -0.493450 12 8 0 3.201865 -0.360880 0.414346 13 8 0 1.414101 1.234877 -0.530094 14 6 0 0.414758 1.618558 0.422074 15 1 0 0.834374 1.567685 1.444930 16 1 0 0.222995 2.679329 0.162820 17 6 0 0.746311 -1.235725 0.426398 18 1 0 0.997184 -1.231648 1.509738 19 1 0 0.812088 -2.298294 0.128209 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4186757 0.6905440 0.5684741 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.139586218488 -1.250359265602 0.391219734943 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.139586218488 -1.250359265602 0.391219734943 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.139586218488 -1.250359265602 0.391219734943 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.139586218488 -1.250359265602 0.391219734943 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.488416703805 1.388547048261 0.467097112706 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.488416703805 1.388547048261 0.467097112706 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.488416703805 1.388547048261 0.467097112706 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.488416703805 1.388547048261 0.467097112706 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 -2.979511613765 -4.870076605827 -0.105613354071 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 -2.979511613765 -4.870076605827 -0.105613354071 0.1612777588D+00 0.1000000000D+01 Atom C4 Shell 11 S 6 bf 33 - 33 -3.229318936283 -2.829884416766 -0.035905576139 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 12 SP 3 bf 34 - 37 -3.229318936283 -2.829884416766 -0.035905576139 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 13 SP 1 bf 38 - 41 -3.229318936283 -2.829884416766 -0.035905576139 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 14 D 1 bf 42 - 47 -3.229318936283 -2.829884416766 -0.035905576139 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 15 S 6 bf 48 - 48 -3.904550574548 2.415297197888 0.136943119214 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 16 SP 3 bf 49 - 52 -3.904550574548 2.415297197888 0.136943119214 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 17 SP 1 bf 53 - 56 -3.904550574548 2.415297197888 0.136943119214 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 18 D 1 bf 57 - 62 -3.904550574548 2.415297197888 0.136943119214 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 19 S 6 bf 63 - 63 -5.975505095074 0.829026458184 -0.263489710826 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 20 SP 3 bf 64 - 67 -5.975505095074 0.829026458184 -0.263489710826 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 21 SP 1 bf 68 - 71 -5.975505095074 0.829026458184 -0.263489710826 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 22 D 1 bf 72 - 77 -5.975505095074 0.829026458184 -0.263489710826 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 23 S 6 bf 78 - 78 -5.633001546439 -1.791507041941 -0.357618294008 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 24 SP 3 bf 79 - 82 -5.633001546439 -1.791507041941 -0.357618294008 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 25 SP 1 bf 83 - 86 -5.633001546439 -1.791507041941 -0.357618294008 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 26 D 1 bf 87 - 92 -5.633001546439 -1.791507041941 -0.357618294008 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -4.171017381030 4.456171032892 0.185909908524 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -4.171017381030 4.456171032892 0.185909908524 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -7.853251561314 1.631392711542 -0.511702384464 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -7.853251561314 1.631392711542 -0.511702384464 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -7.247654981987 -3.026399598752 -0.682205133700 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -7.247654981987 -3.026399598752 -0.682205133700 0.1612777588D+00 0.1000000000D+01 Atom S11 Shell 33 S 6 bf 99 - 99 3.881789771569 -0.604155798868 -0.932485554477 0.2191710000D+05 0.1869240849D-02 0.3301490000D+04 0.1423030646D-01 0.7541460000D+03 0.6969623166D-01 0.2127110000D+03 0.2384871083D+00 0.6798960000D+02 0.4833072195D+00 0.2305150000D+02 0.3380741536D+00 Atom S11 Shell 34 SP 6 bf 100 - 103 3.881789771569 -0.604155798868 -0.932485554477 0.4237350000D+03 -0.2376770499D-02 0.4061009982D-02 0.1007100000D+03 -0.3169300665D-01 0.3068129986D-01 0.3215990000D+02 -0.1133170238D+00 0.1304519994D+00 0.1180790000D+02 0.5609001177D-01 0.3272049985D+00 0.4631100000D+01 0.5922551243D+00 0.4528509980D+00 0.1870250000D+01 0.4550060955D+00 0.2560419989D+00 Atom S11 Shell 35 SP 3 bf 104 - 107 3.881789771569 -0.604155798868 -0.932485554477 0.2615840000D+01 -0.2503731142D+00 -0.1451048955D-01 0.9221670000D+00 0.6695676310D-01 0.3102627765D+00 0.3412870000D+00 0.1054506269D+01 0.7544824565D+00 Atom S11 Shell 36 SP 1 bf 108 - 111 3.881789771569 -0.604155798868 -0.932485554477 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 Atom S11 Shell 37 D 1 bf 112 - 117 3.881789771569 -0.604155798868 -0.932485554477 0.6500000000D+00 0.1000000000D+01 Atom O12 Shell 38 S 6 bf 118 - 118 6.050647661983 -0.681964825921 0.783001127455 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O12 Shell 39 SP 3 bf 119 - 122 6.050647661983 -0.681964825921 0.783001127455 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O12 Shell 40 SP 1 bf 123 - 126 6.050647661983 -0.681964825921 0.783001127455 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O12 Shell 41 D 1 bf 127 - 132 6.050647661983 -0.681964825921 0.783001127455 0.8000000000D+00 0.1000000000D+01 Atom O13 Shell 42 S 6 bf 133 - 133 2.672262962666 2.333579722736 -1.001732355958 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O13 Shell 43 SP 3 bf 134 - 137 2.672262962666 2.333579722736 -1.001732355958 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O13 Shell 44 SP 1 bf 138 - 141 2.672262962666 2.333579722736 -1.001732355958 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O13 Shell 45 D 1 bf 142 - 147 2.672262962666 2.333579722736 -1.001732355958 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 46 S 6 bf 148 - 148 0.783779600236 3.058631634954 0.797604420948 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 47 SP 3 bf 149 - 152 0.783779600236 3.058631634954 0.797604420948 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 48 SP 1 bf 153 - 156 0.783779600236 3.058631634954 0.797604420948 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 49 D 1 bf 157 - 162 0.783779600236 3.058631634954 0.797604420948 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 50 S 3 bf 163 - 163 1.576738127024 2.962495001447 2.730521204375 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 51 S 1 bf 164 - 164 1.576738127024 2.962495001447 2.730521204375 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 52 S 3 bf 165 - 165 0.421399577895 5.063197607916 0.307684301042 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 53 S 1 bf 166 - 166 0.421399577895 5.063197607916 0.307684301042 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 54 S 6 bf 167 - 167 1.410324038461 -2.335182168323 0.805774764990 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 55 SP 3 bf 168 - 171 1.410324038461 -2.335182168323 0.805774764990 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 56 SP 1 bf 172 - 175 1.410324038461 -2.335182168323 0.805774764990 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 57 D 1 bf 176 - 181 1.410324038461 -2.335182168323 0.805774764990 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 58 S 3 bf 182 - 182 1.884405065504 -2.327477652853 2.852990448950 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 59 S 1 bf 183 - 183 1.884405065504 -2.327477652853 2.852990448950 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 60 S 3 bf 184 - 184 1.534624041025 -4.343145568925 0.242280278038 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 61 S 1 bf 185 - 185 1.534624041025 -4.343145568925 0.242280278038 0.1612777588D+00 0.1000000000D+01 There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 701.9944613373 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.19D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.243437193 A.U. after 15 cycles NFock= 15 Conv=0.70D-08 -V/T= 2.0065 ********************************************************************** 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) (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) (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) (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) (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) (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 -- -89.02263 -19.18059 -19.12216 -10.25778 -10.22533 Alpha occ. eigenvalues -- -10.21721 -10.21156 -10.20616 -10.20578 -10.20429 Alpha occ. eigenvalues -- -10.20370 -8.06446 -6.03004 -6.02739 -6.02116 Alpha occ. eigenvalues -- -1.07591 -1.00911 -0.87491 -0.80355 -0.78213 Alpha occ. eigenvalues -- -0.74091 -0.68790 -0.64310 -0.61821 -0.56766 Alpha occ. eigenvalues -- -0.53102 -0.50759 -0.50348 -0.47407 -0.45236 Alpha occ. eigenvalues -- -0.44487 -0.43826 -0.42867 -0.42365 -0.39347 Alpha occ. eigenvalues -- -0.37771 -0.36455 -0.36182 -0.34961 -0.30253 Alpha occ. eigenvalues -- -0.28998 -0.26483 -0.25869 -0.23724 Alpha virt. eigenvalues -- -0.02300 -0.01766 0.01629 0.04000 0.07954 Alpha virt. eigenvalues -- 0.09035 0.10310 0.10905 0.12588 0.14007 Alpha virt. eigenvalues -- 0.15065 0.15926 0.17196 0.18414 0.22107 Alpha virt. eigenvalues -- 0.23076 0.24964 0.29980 0.30485 0.32470 Alpha virt. eigenvalues -- 0.32939 0.34219 0.36135 0.41254 0.42393 Alpha virt. eigenvalues -- 0.47341 0.49211 0.49922 0.50962 0.51798 Alpha virt. eigenvalues -- 0.54809 0.55346 0.56628 0.57640 0.58601 Alpha virt. eigenvalues -- 0.60043 0.60540 0.61549 0.62199 0.63264 Alpha virt. eigenvalues -- 0.66711 0.69181 0.70759 0.72602 0.76284 Alpha virt. eigenvalues -- 0.79921 0.80218 0.81376 0.82002 0.82493 Alpha virt. eigenvalues -- 0.83371 0.84626 0.85589 0.87548 0.88077 Alpha virt. eigenvalues -- 0.89961 0.92433 0.93147 0.94292 0.96145 Alpha virt. eigenvalues -- 0.97638 1.00967 1.02960 1.07331 1.07870 Alpha virt. eigenvalues -- 1.08987 1.12192 1.15548 1.15837 1.17118 Alpha virt. eigenvalues -- 1.20286 1.21941 1.24785 1.27574 1.28668 Alpha virt. eigenvalues -- 1.37473 1.40349 1.42426 1.43833 1.46748 Alpha virt. eigenvalues -- 1.48178 1.49198 1.55584 1.61978 1.68665 Alpha virt. eigenvalues -- 1.72184 1.73780 1.78528 1.79215 1.80978 Alpha virt. eigenvalues -- 1.83049 1.86389 1.87513 1.88532 1.90465 Alpha virt. eigenvalues -- 1.90642 1.91713 1.94163 1.99730 2.02190 Alpha virt. eigenvalues -- 2.05655 2.06408 2.08510 2.10419 2.12511 Alpha virt. eigenvalues -- 2.14849 2.18623 2.21391 2.23627 2.27739 Alpha virt. eigenvalues -- 2.27771 2.29467 2.30209 2.32232 2.34473 Alpha virt. eigenvalues -- 2.44266 2.46115 2.54276 2.59905 2.62764 Alpha virt. eigenvalues -- 2.64096 2.71564 2.73350 2.75886 2.78344 Alpha virt. eigenvalues -- 2.81712 2.83177 2.93898 3.08798 3.39118 Alpha virt. eigenvalues -- 3.77159 3.96203 4.00449 4.07412 4.10587 Alpha virt. eigenvalues -- 4.12241 4.25303 4.28951 4.36287 4.42632 Alpha virt. eigenvalues -- 4.71744 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -89.02263 -19.18059 -19.12216 -10.25778 -10.22533 1 1 C 1S 0.00001 0.00000 0.00001 0.00000 0.01809 2 2S 0.00008 0.00000 0.00002 -0.00007 0.00077 3 2PX -0.00003 0.00003 0.00001 -0.00003 -0.00024 4 2PY -0.00001 0.00002 0.00000 -0.00009 0.00014 5 2PZ -0.00001 0.00001 -0.00002 -0.00003 -0.00006 6 3S -0.00066 -0.00017 -0.00009 -0.00066 0.00373 7 3PX -0.00012 -0.00055 -0.00021 -0.00123 0.00336 8 3PY 0.00042 -0.00019 0.00028 0.00219 -0.00218 9 3PZ 0.00006 -0.00019 0.00007 -0.00004 0.00054 10 4XX -0.00005 0.00001 -0.00001 0.00000 -0.00049 11 4YY 0.00001 0.00000 0.00004 0.00013 -0.00039 12 4ZZ 0.00001 0.00002 0.00002 -0.00005 -0.00026 13 4XY 0.00000 0.00005 0.00000 -0.00007 0.00015 14 4XZ 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 15 4YZ -0.00001 0.00000 -0.00001 0.00002 0.00003 16 2 C 1S 0.00001 0.00002 0.00001 0.00267 0.00028 17 2S 0.00006 0.00016 0.00005 -0.00017 -0.00001 18 2PX 0.00001 0.00006 0.00002 -0.00018 -0.00010 19 2PY 0.00001 0.00002 -0.00001 -0.00022 0.00008 20 2PZ -0.00001 0.00001 0.00001 -0.00003 -0.00003 21 3S -0.00039 -0.00038 -0.00047 0.00506 -0.00127 22 3PX -0.00010 -0.00032 -0.00060 0.00359 0.00010 23 3PY 0.00002 -0.00034 0.00017 0.00404 -0.00210 24 3PZ 0.00004 -0.00010 -0.00012 0.00040 0.00001 25 4XX -0.00001 -0.00004 0.00000 -0.00024 -0.00007 26 4YY 0.00001 0.00005 0.00000 -0.00033 0.00012 27 4ZZ 0.00002 0.00003 0.00002 -0.00018 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0.91458 121 2PY 0.95238 122 2PZ 0.98841 123 3S 1.01674 124 3PX 0.51054 125 3PY 0.66349 126 3PZ 0.59306 127 4XX 0.00564 128 4YY -0.00991 129 4ZZ -0.00297 130 4XY 0.00618 131 4XZ 0.00815 132 4YZ 0.00376 133 13 O 1S 1.99250 134 2S 0.91113 135 2PX 0.98364 136 2PY 0.88816 137 2PZ 1.00581 138 3S 0.99148 139 3PX 0.60235 140 3PY 0.53001 141 3PZ 0.61438 142 4XX -0.00145 143 4YY 0.01166 144 4ZZ -0.00728 145 4XY 0.00446 146 4XZ 0.00541 147 4YZ 0.00447 148 14 C 1S 1.99215 149 2S 0.69048 150 2PX 0.64701 151 2PY 0.72742 152 2PZ 0.67658 153 3S 0.57909 154 3PX 0.21048 155 3PY 0.31295 156 3PZ 0.25477 157 4XX -0.00037 158 4YY 0.00770 159 4ZZ 0.00854 160 4XY 0.01096 161 4XZ 0.01729 162 4YZ 0.00591 163 15 H 1S 0.52866 164 2S 0.30551 165 16 H 1S 0.52727 166 2S 0.29973 167 17 C 1S 1.99217 168 2S 0.67638 169 2PX 0.70076 170 2PY 0.70542 171 2PZ 0.69976 172 3S 0.71397 173 3PX 0.30087 174 3PY 0.37869 175 3PZ 0.40110 176 4XX -0.00188 177 4YY 0.00766 178 4ZZ 0.00634 179 4XY 0.00659 180 4XZ 0.00756 181 4YZ 0.00358 182 18 H 1S 0.50925 183 2S 0.27674 184 19 H 1S 0.51816 185 2S 0.28736 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.834004 0.536944 -0.041411 0.507920 -0.022075 -0.040678 2 C 0.536944 4.829148 0.005337 -0.026946 0.514316 -0.021469 3 H -0.041411 0.005337 0.595559 0.352985 0.000646 0.004397 4 C 0.507920 -0.026946 0.352985 4.993144 -0.054859 -0.027717 5 C -0.022075 0.514316 0.000646 -0.054859 4.982317 0.517904 6 C -0.040678 -0.021469 0.004397 -0.027717 0.517904 4.867001 7 C -0.021930 -0.040115 -0.042181 0.522766 -0.028548 0.547111 8 H 0.004739 -0.040253 0.000018 0.000733 0.353701 -0.042486 9 H 0.000955 0.003589 -0.000179 0.004365 -0.038631 0.357378 10 H 0.003742 0.000985 -0.005182 -0.038890 0.004344 -0.040976 11 S -0.021431 -0.002512 0.000136 -0.003415 0.000273 -0.000096 12 O 0.001920 0.000347 0.000001 -0.000047 -0.000002 0.000000 13 O 0.002109 -0.047255 0.000009 0.000579 0.001172 -0.000069 14 C -0.057429 0.320413 -0.000168 0.008522 -0.055278 0.006490 15 H -0.010306 -0.031516 0.000003 -0.000322 0.002217 -0.000261 16 H 0.004377 -0.038617 0.000003 -0.000043 -0.003102 0.000223 17 C 0.245880 -0.089127 -0.009960 -0.052181 0.010554 -0.000115 18 H -0.025824 -0.002440 0.000128 -0.003315 -0.000150 0.000042 19 H -0.023125 0.003732 0.006408 -0.005166 -0.000144 0.000011 7 8 9 10 11 12 1 C -0.021930 0.004739 0.000955 0.003742 -0.021431 0.001920 2 C -0.040115 -0.040253 0.003589 0.000985 -0.002512 0.000347 3 H -0.042181 0.000018 -0.000179 -0.005182 0.000136 0.000001 4 C 0.522766 0.000733 0.004365 -0.038890 -0.003415 -0.000047 5 C -0.028548 0.353701 -0.038631 0.004344 0.000273 -0.000002 6 C 0.547111 -0.042486 0.357378 -0.040976 -0.000096 0.000000 7 C 4.860968 0.004272 -0.040943 0.356902 0.000021 0.000000 8 H 0.004272 0.591034 -0.004942 -0.000183 -0.000005 0.000000 9 H -0.040943 -0.004942 0.586718 -0.005256 0.000001 0.000000 10 H 0.356902 -0.000183 -0.005256 0.588051 -0.000001 0.000000 11 S 0.000021 -0.000005 0.000001 -0.000001 14.695629 0.342264 12 O 0.000000 0.000000 0.000000 0.000000 0.342264 8.299024 13 O -0.000008 0.000065 0.000001 0.000000 0.017292 -0.037432 14 C -0.000002 -0.008252 -0.000165 0.000009 0.004867 -0.000317 15 H 0.000029 0.000143 0.000003 0.000000 -0.000875 0.003297 16 H -0.000008 0.005914 -0.000007 0.000000 0.000613 -0.000104 17 C 0.006948 -0.000173 0.000010 -0.000193 0.081945 -0.049831 18 H -0.000146 -0.000001 0.000000 0.000002 -0.016764 0.004053 19 H 0.000157 0.000003 0.000000 -0.000012 -0.016727 0.001485 13 14 15 16 17 18 1 C 0.002109 -0.057429 -0.010306 0.004377 0.245880 -0.025824 2 C -0.047255 0.320413 -0.031516 -0.038617 -0.089127 -0.002440 3 H 0.000009 -0.000168 0.000003 0.000003 -0.009960 0.000128 4 C 0.000579 0.008522 -0.000322 -0.000043 -0.052181 -0.003315 5 C 0.001172 -0.055278 0.002217 -0.003102 0.010554 -0.000150 6 C -0.000069 0.006490 -0.000261 0.000223 -0.000115 0.000042 7 C -0.000008 -0.000002 0.000029 -0.000008 0.006948 -0.000146 8 H 0.000065 -0.008252 0.000143 0.005914 -0.000173 -0.000001 9 H 0.000001 -0.000165 0.000003 -0.000007 0.000010 0.000000 10 H 0.000000 0.000009 0.000000 0.000000 -0.000193 0.000002 11 S 0.017292 0.004867 -0.000875 0.000613 0.081945 -0.016764 12 O -0.037432 -0.000317 0.003297 -0.000104 -0.049831 0.004053 13 O 8.499065 0.184535 -0.039762 -0.031593 -0.010595 -0.002443 14 C 0.184535 5.035666 0.347135 0.377523 -0.024414 0.001705 15 H -0.039762 0.347135 0.599688 -0.038311 0.000772 0.002267 16 H -0.031593 0.377523 -0.038311 0.550091 0.000123 -0.000094 17 C -0.010595 -0.024414 0.000772 0.000123 5.813369 0.332799 18 H -0.002443 0.001705 0.002267 -0.000094 0.332799 0.523219 19 H 0.001060 0.000118 -0.000025 0.000007 0.343150 -0.027054 19 1 C -0.023125 2 C 0.003732 3 H 0.006408 4 C -0.005166 5 C -0.000144 6 C 0.000011 7 C 0.000157 8 H 0.000003 9 H 0.000000 10 H -0.000012 11 S -0.016727 12 O 0.001485 13 O 0.001060 14 C 0.000118 15 H -0.000025 16 H 0.000007 17 C 0.343150 18 H -0.027054 19 H 0.521644 Mulliken charges: 1 1 C 0.121619 2 C 0.125438 3 H 0.133453 4 C -0.178114 5 C -0.184656 6 C -0.126687 7 C -0.125293 8 H 0.135675 9 H 0.137102 10 H 0.136657 11 S 0.918785 12 O -0.564658 13 O -0.536730 14 C -0.140957 15 H 0.165824 16 H 0.173005 17 C -0.598959 18 H 0.214016 19 H 0.194479 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.121619 2 C 0.125438 4 C -0.044660 5 C -0.048981 6 C 0.010415 7 C 0.011364 11 S 0.918785 12 O -0.564658 13 O -0.536730 14 C 0.197872 17 C -0.190465 Electronic spatial extent (au): = 1932.2568 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.3229 Y= -0.6008 Z= 0.4281 Tot= 4.3854 Quadrupole moment (field-independent basis, Debye-Ang): XX= -79.6366 YY= -61.7919 ZZ= -72.0006 XY= -1.1393 XZ= -0.5963 YZ= 1.9404 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.4935 YY= 9.3511 ZZ= -0.8576 XY= -1.1393 XZ= -0.5963 YZ= 1.9404 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -53.1650 YYY= 1.5673 ZZZ= 1.9092 XYY= 0.5026 XXY= 2.5499 XXZ= -14.6651 XZZ= 13.8561 YZZ= 0.7672 YYZ= 1.6746 XYZ= 1.8154 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1871.3269 YYYY= -516.5960 ZZZZ= -139.6352 XXXY= 17.1028 XXXZ= -16.3115 YYYX= -6.1879 YYYZ= 2.6152 ZZZX= 2.3138 ZZZY= -3.2629 XXYY= -376.2470 XXZZ= -342.6885 YYZZ= -123.2229 XXYZ= 7.0972 YYXZ= 4.8435 ZZXY= -0.3394 N-N= 7.019944613373D+02 E-N=-3.420616848497D+03 KE= 8.526587523158D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -89.022632 120.980430 2 O -19.180588 29.026623 3 O -19.122159 29.028493 4 O -10.257781 15.887332 5 O -10.225328 15.882753 6 O -10.217209 15.880782 7 O -10.211560 15.880809 8 O -10.206161 15.879334 9 O -10.205779 15.879506 10 O -10.204293 15.877645 11 O -10.203697 15.886924 12 O -8.064464 18.514268 13 O -6.030038 17.505021 14 O -6.027386 17.508857 15 O -6.021164 17.525406 16 O -1.075906 2.541869 17 O -1.009105 2.767164 18 O -0.874907 1.516566 19 O -0.803545 1.606280 20 O -0.782128 1.681522 21 O -0.740914 1.849949 22 O -0.687897 1.634972 23 O -0.643096 2.044156 24 O -0.618211 1.442895 25 O -0.567658 1.727508 26 O -0.531018 1.342986 27 O -0.507591 1.376309 28 O -0.503480 1.330909 29 O -0.474071 1.389182 30 O -0.452356 1.748091 31 O -0.444868 1.319882 32 O -0.438259 1.497282 33 O -0.428669 1.292209 34 O -0.423648 1.897958 35 O -0.393470 1.666939 36 O -0.377705 1.618824 37 O -0.364554 1.170959 38 O -0.361824 1.724721 39 O -0.349612 1.835392 40 O -0.302526 2.147951 41 O -0.289980 2.243559 42 O -0.264827 1.326530 43 O -0.258691 1.314809 44 O -0.237241 2.127821 45 V -0.023003 1.442366 46 V -0.017659 1.438854 47 V 0.016288 2.576700 48 V 0.040002 1.956937 49 V 0.079541 1.011384 50 V 0.090354 1.357745 51 V 0.103101 1.385898 52 V 0.109048 1.399355 53 V 0.125876 1.244234 54 V 0.140072 1.871946 55 V 0.150646 1.297377 56 V 0.159265 1.396592 57 V 0.171962 1.461226 58 V 0.184144 1.256586 59 V 0.221075 1.709268 60 V 0.230755 1.902217 61 V 0.249638 1.944338 62 V 0.299798 1.754399 63 V 0.304849 1.676192 64 V 0.324699 1.645343 65 V 0.329386 1.804857 66 V 0.342190 1.863118 67 V 0.361348 2.191246 68 V 0.412540 2.292052 69 V 0.423926 2.588621 70 V 0.473411 1.860591 71 V 0.492111 2.387215 72 V 0.499224 2.023315 73 V 0.509619 2.180480 74 V 0.517976 1.993925 75 V 0.548088 2.046854 76 V 0.553456 2.127107 77 V 0.566282 1.970795 78 V 0.576399 2.340582 79 V 0.586014 2.337851 80 V 0.600428 2.006627 81 V 0.605397 2.134884 82 V 0.615494 2.470787 83 V 0.621988 2.314803 84 V 0.632635 2.257768 85 V 0.667115 2.274332 86 V 0.691811 2.586000 87 V 0.707594 2.534262 88 V 0.726024 2.336273 89 V 0.762842 2.357425 90 V 0.799211 2.606126 91 V 0.802181 2.771999 92 V 0.813757 2.635796 93 V 0.820021 2.629565 94 V 0.824932 2.525963 95 V 0.833712 2.617500 96 V 0.846255 2.540849 97 V 0.855895 2.597114 98 V 0.875476 2.634236 99 V 0.880772 2.506765 100 V 0.899607 2.651873 101 V 0.924332 2.509731 102 V 0.931470 2.630018 103 V 0.942921 2.703831 104 V 0.961445 2.691985 105 V 0.976380 2.454970 106 V 1.009669 2.541375 107 V 1.029596 2.779115 108 V 1.073312 2.795033 109 V 1.078695 2.560314 110 V 1.089873 2.959412 111 V 1.121924 2.660620 112 V 1.155480 2.599693 113 V 1.158370 2.974022 114 V 1.171179 3.029893 115 V 1.202860 3.211060 116 V 1.219412 2.816224 117 V 1.247854 2.422622 118 V 1.275738 2.818464 119 V 1.286678 2.675160 120 V 1.374725 2.583066 121 V 1.403489 2.603055 122 V 1.424257 2.566914 123 V 1.438335 2.642516 124 V 1.467480 2.659273 125 V 1.481777 2.772251 126 V 1.491976 2.780417 127 V 1.555839 2.894333 128 V 1.619785 2.873492 129 V 1.686645 3.009107 130 V 1.721837 2.977279 131 V 1.737796 3.058822 132 V 1.785278 3.092805 133 V 1.792151 3.059582 134 V 1.809776 3.135266 135 V 1.830494 2.892734 136 V 1.863894 3.084369 137 V 1.875134 3.201250 138 V 1.885321 3.129472 139 V 1.904651 3.373678 140 V 1.906415 3.315863 141 V 1.917130 3.171230 142 V 1.941632 3.414712 143 V 1.997299 3.551107 144 V 2.021902 3.507613 145 V 2.056548 3.481518 146 V 2.064081 3.535223 147 V 2.085098 3.628177 148 V 2.104190 3.521581 149 V 2.125106 3.484960 150 V 2.148489 3.473996 151 V 2.186228 3.555757 152 V 2.213914 3.547640 153 V 2.236273 3.734634 154 V 2.277386 3.727886 155 V 2.277707 3.729148 156 V 2.294666 3.616929 157 V 2.302091 3.695965 158 V 2.322323 3.708196 159 V 2.344725 3.712907 160 V 2.442664 3.942931 161 V 2.461154 4.164043 162 V 2.542761 4.203939 163 V 2.599049 4.128640 164 V 2.627635 4.249593 165 V 2.640961 3.994081 166 V 2.715642 4.410721 167 V 2.733502 4.505758 168 V 2.758860 4.554559 169 V 2.783441 4.595684 170 V 2.817125 4.990452 171 V 2.831774 4.560425 172 V 2.938978 4.609938 173 V 3.087975 4.981944 174 V 3.391180 5.267047 175 V 3.771587 10.297540 176 V 3.962031 12.358453 177 V 4.004486 10.960591 178 V 4.074122 10.217118 179 V 4.105868 10.212664 180 V 4.122407 10.327855 181 V 4.253025 10.409277 182 V 4.289514 10.384020 183 V 4.362867 10.171958 184 V 4.426319 10.269315 185 V 4.717439 10.449934 Total kinetic energy from orbitals= 8.526587523158D+02 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 -0.016819471 -0.002082913 -0.003349114 2 6 -0.008224801 0.003203477 0.001659103 3 1 0.000894931 0.000969435 -0.000161585 4 6 -0.001456700 0.006586000 -0.001052311 5 6 -0.000480007 -0.004260747 0.000164856 6 6 -0.000175635 -0.001209388 0.000441254 7 6 -0.001721290 0.000420236 0.000431259 8 1 0.001219221 -0.001448949 -0.000115974 9 1 0.001366752 -0.000478168 -0.000074498 10 1 0.001431212 0.001094535 0.000223339 11 16 -0.002409224 -0.003913350 -0.019295409 12 8 0.025749996 0.000929191 0.018693112 13 8 0.002485058 -0.006448657 -0.004915811 14 6 0.001480805 0.007744540 0.002963871 15 1 -0.001987252 0.000783530 -0.004061202 16 1 -0.002798472 -0.009180509 0.007013306 17 6 -0.005116166 -0.006607291 0.014438602 18 1 0.006143594 0.006350151 -0.009515922 19 1 0.000417449 0.007548880 -0.003486877 ------------------------------------------------------------------- Cartesian Forces: Max 0.025749996 RMS 0.006867387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031793298 RMS 0.005339464 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00799 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 0.35009 0.36473 0.39020 0.40295 Eigenvalues --- 0.41554 0.44307 0.45351 0.45854 0.46128 Eigenvalues --- 0.89988 RFO step: Lambda=-9.79786054D-03 EMin= 7.99317948D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04111780 RMS(Int)= 0.00104645 Iteration 2 RMS(Cart)= 0.00104364 RMS(Int)= 0.00047439 Iteration 3 RMS(Cart)= 0.00000120 RMS(Int)= 0.00047439 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047439 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66294 -0.00653 0.00000 -0.01670 -0.01692 2.64602 R2 2.65411 -0.00328 0.00000 -0.00760 -0.00759 2.64652 R3 2.80192 0.01395 0.00000 0.04193 0.04166 2.84357 R4 2.64593 -0.00243 0.00000 -0.00589 -0.00587 2.64005 R5 2.83924 0.00245 0.00000 0.00389 0.00390 2.84315 R6 2.05661 -0.00082 0.00000 -0.00228 -0.00228 2.05433 R7 2.63807 -0.00133 0.00000 -0.00214 -0.00216 2.63591 R8 2.63921 -0.00157 0.00000 -0.00291 -0.00292 2.63630 R9 2.05878 -0.00163 0.00000 -0.00454 -0.00454 2.05424 R10 2.64450 -0.00372 0.00000 -0.00685 -0.00688 2.63762 R11 2.05702 -0.00142 0.00000 -0.00396 -0.00396 2.05306 R12 2.05850 -0.00181 0.00000 -0.00506 -0.00506 2.05344 R13 2.76639 0.03179 0.00000 0.03495 0.03495 2.80134 R14 3.17774 0.00247 0.00000 0.00666 0.00696 3.18470 R15 3.48226 0.00889 0.00000 0.03529 0.03545 3.51771 R16 2.70734 0.01202 0.00000 0.03183 0.03180 2.73913 R17 2.09146 -0.00451 0.00000 -0.01329 -0.01329 2.07816 R18 2.09514 -0.00996 0.00000 -0.02954 -0.02954 2.06561 R19 2.10141 -0.00766 0.00000 -0.02296 -0.02296 2.07844 R20 2.08923 -0.00644 0.00000 -0.01891 -0.01891 2.07032 A1 2.08426 -0.00077 0.00000 -0.00466 -0.00463 2.07963 A2 2.09286 -0.00569 0.00000 -0.02526 -0.02537 2.06750 A3 2.10591 0.00646 0.00000 0.02963 0.02957 2.13547 A4 2.09510 -0.00020 0.00000 0.00145 0.00142 2.09652 A5 2.07304 -0.00468 0.00000 -0.02927 -0.02916 2.04388 A6 2.11420 0.00491 0.00000 0.02776 0.02768 2.14187 A7 2.09461 -0.00213 0.00000 -0.01010 -0.01011 2.08450 A8 2.09761 0.00223 0.00000 0.00816 0.00817 2.10577 A9 2.09095 -0.00009 0.00000 0.00191 0.00190 2.09285 A10 2.09698 0.00158 0.00000 0.00437 0.00440 2.10138 A11 2.09428 -0.00175 0.00000 -0.00785 -0.00786 2.08641 A12 2.09192 0.00017 0.00000 0.00347 0.00345 2.09538 A13 2.09366 -0.00125 0.00000 -0.00425 -0.00428 2.08938 A14 2.09458 0.00060 0.00000 0.00198 0.00198 2.09657 A15 2.09493 0.00065 0.00000 0.00223 0.00224 2.09716 A16 2.09869 -0.00158 0.00000 -0.00513 -0.00517 2.09352 A17 2.09185 0.00072 0.00000 0.00217 0.00218 2.09403 A18 2.09265 0.00086 0.00000 0.00297 0.00298 2.09563 A19 1.91551 0.00356 0.00000 0.00984 0.00990 1.92541 A20 1.80586 0.00483 0.00000 0.02259 0.02237 1.82823 A21 1.77245 -0.01385 0.00000 -0.06627 -0.06581 1.70664 A22 2.09278 0.00368 0.00000 0.01210 0.01141 2.10420 A23 1.90005 0.00810 0.00000 0.02652 0.02675 1.92680 A24 1.96488 0.00001 0.00000 -0.00451 -0.00465 1.96023 A25 1.97920 -0.00731 0.00000 -0.03866 -0.03972 1.93948 A26 1.91501 -0.00424 0.00000 -0.00557 -0.00600 1.90901 A27 1.79412 0.00393 0.00000 0.04555 0.04626 1.84038 A28 1.90251 -0.00016 0.00000 -0.01823 -0.01894 1.88357 A29 1.96014 0.01468 0.00000 0.05910 0.05924 2.01938 A30 1.92627 0.00100 0.00000 0.02900 0.03032 1.95658 A31 1.96747 -0.00320 0.00000 -0.00790 -0.00749 1.95997 A32 1.90114 -0.01071 0.00000 -0.08360 -0.08420 1.81694 A33 1.87643 -0.00807 0.00000 -0.04032 -0.04059 1.83585 A34 1.82643 0.00500 0.00000 0.03713 0.03510 1.86153 D1 0.00818 -0.00094 0.00000 0.00113 0.00102 0.00921 D2 -3.08950 -0.00176 0.00000 0.00185 0.00188 -3.08762 D3 -3.11470 -0.00069 0.00000 0.01895 0.01825 -3.09645 D4 0.07079 -0.00151 0.00000 0.01968 0.01911 0.08990 D5 3.13731 0.00018 0.00000 -0.00153 -0.00153 3.13578 D6 -0.01072 0.00051 0.00000 -0.00664 -0.00661 -0.01733 D7 -0.02313 -0.00020 0.00000 -0.02009 -0.02008 -0.04321 D8 3.11203 0.00012 0.00000 -0.02521 -0.02517 3.08686 D9 -0.77179 -0.00210 0.00000 -0.02983 -0.02992 -0.80171 D10 1.35324 -0.00498 0.00000 -0.07559 -0.07511 1.27814 D11 -2.89470 -0.00006 0.00000 -0.01508 -0.01486 -2.90956 D12 2.38874 -0.00176 0.00000 -0.01140 -0.01171 2.37703 D13 -1.76941 -0.00465 0.00000 -0.05715 -0.05690 -1.82631 D14 0.26584 0.00027 0.00000 0.00336 0.00335 0.26919 D15 0.00211 0.00069 0.00000 0.00412 0.00421 0.00633 D16 -3.13593 0.00029 0.00000 0.00660 0.00668 -3.12925 D17 3.09875 0.00129 0.00000 0.00190 0.00181 3.10056 D18 -0.03930 0.00088 0.00000 0.00438 0.00428 -0.03502 D19 0.87548 -0.00221 0.00000 -0.00844 -0.00894 0.86654 D20 -1.25192 -0.00252 0.00000 -0.01702 -0.01715 -1.26907 D21 2.86093 0.00354 0.00000 0.04217 0.04124 2.90217 D22 -2.22171 -0.00291 0.00000 -0.00700 -0.00732 -2.22903 D23 1.93408 -0.00322 0.00000 -0.01558 -0.01553 1.91854 D24 -0.23626 0.00285 0.00000 0.04361 0.04286 -0.19340 D25 0.00297 0.00015 0.00000 0.00689 0.00691 0.00988 D26 -3.13812 -0.00021 0.00000 0.00155 0.00156 -3.13656 D27 3.13814 0.00046 0.00000 0.00174 0.00176 3.13990 D28 -0.00294 0.00011 0.00000 -0.00360 -0.00360 -0.00654 D29 -0.00994 -0.00003 0.00000 -0.00393 -0.00395 -0.01389 D30 3.13707 -0.00010 0.00000 0.00324 0.00322 3.14029 D31 3.12811 0.00037 0.00000 -0.00643 -0.00645 3.12166 D32 -0.00807 0.00030 0.00000 0.00074 0.00072 -0.00734 D33 0.00741 -0.00040 0.00000 -0.00160 -0.00161 0.00580 D34 -3.13468 -0.00005 0.00000 0.00374 0.00374 -3.13094 D35 -3.13960 -0.00033 0.00000 -0.00877 -0.00879 3.13480 D36 0.00149 0.00002 0.00000 -0.00343 -0.00343 -0.00194 D37 -1.53865 -0.00040 0.00000 0.03687 0.03665 -1.50200 D38 0.36419 -0.00003 0.00000 0.03558 0.03522 0.39941 D39 2.51297 0.00054 0.00000 -0.01231 -0.01262 2.50035 D40 0.37366 -0.00300 0.00000 -0.02971 -0.02828 0.34539 D41 -1.59613 0.00047 0.00000 -0.01184 -0.01308 -1.60921 D42 0.52669 -0.00002 0.00000 -0.00705 -0.00689 0.51980 D43 -1.61261 -0.00355 0.00000 -0.02444 -0.02255 -1.63516 D44 2.70078 -0.00009 0.00000 -0.00658 -0.00735 2.69342 D45 -1.06439 -0.00450 0.00000 -0.05756 -0.05790 -1.12229 D46 1.09301 -0.00192 0.00000 -0.04935 -0.04990 1.04311 D47 3.11516 -0.00191 0.00000 -0.04943 -0.05056 3.06460 Item Value Threshold Converged? Maximum Force 0.031793 0.000450 NO RMS Force 0.005339 0.000300 NO Maximum Displacement 0.171226 0.001800 NO RMS Displacement 0.041228 0.001200 NO Predicted change in Energy=-5.199988D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.658897 -0.673532 0.221396 2 6 0 -0.889354 0.707585 0.220493 3 1 0 -1.561635 -2.618100 0.013614 4 6 0 -1.736292 -1.545130 0.019216 5 6 0 -2.181944 1.202566 0.030829 6 6 0 -3.253234 0.327720 -0.151369 7 6 0 -3.027768 -1.049688 -0.160444 8 1 0 -2.348369 2.276758 0.020316 9 1 0 -4.256787 0.717507 -0.297279 10 1 0 -3.856468 -1.736072 -0.311804 11 16 0 2.093807 -0.291879 -0.438913 12 8 0 3.225146 -0.230453 0.517025 13 8 0 1.349791 1.215192 -0.562670 14 6 0 0.310478 1.602877 0.370358 15 1 0 0.715118 1.591083 1.392857 16 1 0 0.063950 2.637480 0.118115 17 6 0 0.737343 -1.167346 0.487755 18 1 0 1.020649 -1.057287 1.544793 19 1 0 0.857834 -2.227491 0.239073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400213 0.000000 3 H 2.153939 3.399256 0.000000 4 C 1.400478 2.415065 1.087106 0.000000 5 C 2.423992 1.397057 3.870732 2.783626 0.000000 6 C 2.805717 2.422913 3.400968 2.416150 1.395068 7 C 2.428754 2.793910 2.154009 1.394866 2.413432 8 H 3.405725 2.151999 4.957684 3.870590 1.087058 9 H 3.892149 3.407020 4.299624 3.401851 2.155901 10 H 3.411415 3.880536 2.479945 2.154339 3.399562 11 S 2.856404 3.214497 4.356413 4.055881 4.553687 12 O 3.920396 4.230480 5.372854 5.156749 5.614852 13 O 2.866508 2.425857 4.847952 4.181134 3.581279 14 C 2.478692 1.504528 4.631276 3.771275 2.547096 15 H 2.896329 2.174704 4.980275 4.210954 3.224754 16 H 3.390572 2.154940 5.502233 4.554655 2.666578 17 C 1.504754 2.496586 2.759492 2.545804 3.787810 18 H 2.172446 2.918331 3.383613 3.188432 4.201860 19 H 2.171537 3.415799 2.461146 2.691365 4.587909 6 7 8 9 10 6 C 0.000000 7 C 1.395769 0.000000 8 H 2.155691 3.399926 0.000000 9 H 1.086435 2.156893 2.484791 0.000000 10 H 2.156124 1.086635 4.299706 2.486064 0.000000 11 S 5.390494 5.184819 5.151865 6.431870 6.124346 12 O 6.536645 6.342637 6.131631 7.585581 7.287188 13 O 4.705807 4.945149 3.891425 5.634877 5.989827 14 C 3.820768 4.296712 2.765161 4.699950 5.383062 15 H 4.441682 4.836901 3.426219 5.323489 5.905525 16 H 4.051089 4.819909 2.441100 4.746327 5.889182 17 C 4.309108 3.822312 4.647792 5.395395 4.697429 18 H 4.802217 4.392900 4.978973 5.864678 5.262506 19 H 4.856175 4.079796 5.533159 5.926216 4.771751 11 12 13 14 15 11 S 0.000000 12 O 1.482403 0.000000 13 O 1.685271 2.602420 0.000000 14 C 2.724937 3.446433 1.449488 0.000000 15 H 2.966767 3.222625 2.090022 1.099716 0.000000 16 H 3.607179 4.286879 2.034640 1.093073 1.773114 17 C 1.861491 2.658532 2.674878 2.805375 2.903211 18 H 2.381723 2.569002 3.116713 2.993344 2.670262 19 H 2.394553 3.109595 3.568876 3.871505 3.991628 16 17 18 19 16 H 0.000000 17 C 3.881597 0.000000 18 H 4.074554 1.099865 0.000000 19 H 4.930804 1.095567 1.760906 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 -0.635428 -0.653798 0.189472 2 6 0 -0.827924 0.732387 0.234569 3 1 0 -1.593220 -2.565622 -0.069403 4 6 0 -1.738323 -1.489034 -0.028116 5 6 0 -2.108319 1.267970 0.074865 6 6 0 -3.204997 0.428688 -0.122922 7 6 0 -3.017490 -0.953339 -0.177820 8 1 0 -2.245324 2.346067 0.099994 9 1 0 -4.198917 0.849950 -0.245400 10 1 0 -3.866199 -1.611873 -0.341536 11 16 0 2.119837 -0.326071 -0.488873 12 8 0 3.262114 -0.325695 0.455967 13 8 0 1.416206 1.203769 -0.556926 14 6 0 0.397472 1.589641 0.399264 15 1 0 0.812031 1.534431 1.416352 16 1 0 0.176851 2.638030 0.182436 17 6 0 0.749386 -1.193458 0.424721 18 1 0 1.046355 -1.124732 1.481504 19 1 0 0.838222 -2.248046 0.141490 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4811402 0.6663169 0.5554215 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 698.1390892703 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.07D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\product_xyl_B3LYPopt_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.003929 0.000836 -0.002040 Ang= 0.52 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.248560670 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0066 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 -0.000698632 -0.003758034 0.000208745 2 6 0.000321362 0.002748365 0.000113493 3 1 0.000022204 -0.000366460 -0.000149755 4 6 0.001942910 -0.000822911 -0.000313940 5 6 0.000544572 0.000096425 -0.000183328 6 6 0.000295151 0.000155094 0.000280709 7 6 0.000189951 -0.000062105 -0.000031536 8 1 0.000049379 0.000370461 -0.000144287 9 1 0.000127493 0.000205504 0.000088393 10 1 0.000345020 -0.000181758 0.000076333 11 16 -0.001790880 0.004550740 -0.005286944 12 8 0.004522715 -0.001491616 0.006122739 13 8 -0.003475705 0.000572958 -0.002836020 14 6 0.000705080 0.000281377 0.001949257 15 1 0.000194247 -0.000710136 -0.000588795 16 1 0.001536221 0.000284700 -0.000245172 17 6 -0.005724447 -0.004861386 0.003235528 18 1 0.001504781 0.002848250 -0.001729989 19 1 -0.000611421 0.000140533 -0.000565430 ------------------------------------------------------------------- Cartesian Forces: Max 0.006122739 RMS 0.002090894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007337773 RMS 0.001231519 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.12D-03 DEPred=-5.20D-03 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 2.54D-01 DXNew= 5.0454D-01 7.6345D-01 Trust test= 9.85D-01 RLast= 2.54D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00794 0.01287 0.01443 0.01658 0.02042 Eigenvalues --- 0.02081 0.02093 0.02106 0.02115 0.02116 Eigenvalues --- 0.02126 0.04176 0.06278 0.06579 0.07073 Eigenvalues --- 0.07566 0.10245 0.11397 0.11650 0.11920 Eigenvalues --- 0.14001 0.15988 0.15999 0.15999 0.16008 Eigenvalues --- 0.19469 0.21933 0.22000 0.22948 0.23528 Eigenvalues --- 0.24276 0.24979 0.31254 0.32246 0.32712 Eigenvalues --- 0.32920 0.33049 0.33692 0.34885 0.34895 Eigenvalues --- 0.34982 0.35020 0.37195 0.39490 0.40375 Eigenvalues --- 0.41525 0.44900 0.45461 0.45850 0.46122 Eigenvalues --- 0.85826 RFO step: Lambda=-1.04349888D-03 EMin= 7.94378587D-03 Quartic linear search produced a step of 0.05129. Iteration 1 RMS(Cart)= 0.01871002 RMS(Int)= 0.00035688 Iteration 2 RMS(Cart)= 0.00035457 RMS(Int)= 0.00010087 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00010087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64602 0.00298 -0.00087 0.00680 0.00597 2.65198 R2 2.64652 -0.00177 -0.00039 -0.00443 -0.00483 2.64169 R3 2.84357 -0.00308 0.00214 -0.00702 -0.00484 2.83874 R4 2.64005 -0.00102 -0.00030 -0.00260 -0.00292 2.63714 R5 2.84315 0.00046 0.00020 0.00101 0.00121 2.84436 R6 2.05433 0.00037 -0.00012 0.00101 0.00090 2.05523 R7 2.63591 -0.00022 -0.00011 -0.00052 -0.00062 2.63529 R8 2.63630 0.00021 -0.00015 0.00039 0.00025 2.63654 R9 2.05424 0.00036 -0.00023 0.00092 0.00068 2.05493 R10 2.63762 0.00118 -0.00035 0.00253 0.00220 2.63982 R11 2.05306 -0.00006 -0.00020 -0.00031 -0.00051 2.05255 R12 2.05344 -0.00016 -0.00026 -0.00066 -0.00092 2.05253 R13 2.80134 0.00734 0.00179 0.00982 0.01161 2.81295 R14 3.18470 0.00017 0.00036 0.00009 0.00040 3.18510 R15 3.51771 0.00284 0.00182 0.01667 0.01854 3.53625 R16 2.73913 -0.00119 0.00163 -0.00383 -0.00231 2.73683 R17 2.07816 -0.00047 -0.00068 -0.00196 -0.00264 2.07552 R18 2.06561 -0.00002 -0.00151 -0.00112 -0.00263 2.06298 R19 2.07844 -0.00099 -0.00118 -0.00402 -0.00519 2.07325 R20 2.07032 -0.00007 -0.00097 -0.00091 -0.00188 2.06844 A1 2.07963 0.00177 -0.00024 0.00723 0.00699 2.08662 A2 2.06750 -0.00110 -0.00130 -0.00607 -0.00747 2.06003 A3 2.13547 -0.00067 0.00152 -0.00112 0.00049 2.13596 A4 2.09652 -0.00087 0.00007 -0.00274 -0.00266 2.09386 A5 2.04388 0.00090 -0.00150 -0.00017 -0.00182 2.04206 A6 2.14187 -0.00003 0.00142 0.00257 0.00410 2.14597 A7 2.08450 0.00075 -0.00052 0.00340 0.00289 2.08740 A8 2.10577 -0.00138 0.00042 -0.00643 -0.00605 2.09973 A9 2.09285 0.00063 0.00010 0.00300 0.00311 2.09596 A10 2.10138 -0.00063 0.00023 -0.00316 -0.00297 2.09842 A11 2.08641 0.00023 -0.00040 0.00084 0.00045 2.08686 A12 2.09538 0.00040 0.00018 0.00232 0.00251 2.09789 A13 2.08938 0.00073 -0.00022 0.00330 0.00308 2.09246 A14 2.09657 -0.00062 0.00010 -0.00331 -0.00321 2.09336 A15 2.09716 -0.00012 0.00011 -0.00005 0.00006 2.09722 A16 2.09352 0.00037 -0.00027 0.00162 0.00136 2.09488 A17 2.09403 -0.00056 0.00011 -0.00325 -0.00314 2.09089 A18 2.09563 0.00019 0.00015 0.00163 0.00178 2.09741 A19 1.92541 0.00115 0.00051 0.01099 0.01156 1.93697 A20 1.82823 -0.00298 0.00115 -0.02002 -0.01889 1.80934 A21 1.70664 0.00113 -0.00338 -0.00165 -0.00542 1.70122 A22 2.10420 -0.00150 0.00059 -0.01624 -0.01622 2.08798 A23 1.92680 0.00032 0.00137 -0.00956 -0.00854 1.91826 A24 1.96023 -0.00017 -0.00024 0.00266 0.00243 1.96266 A25 1.93948 0.00135 -0.00204 0.01239 0.01038 1.94986 A26 1.90901 -0.00002 -0.00031 -0.00251 -0.00277 1.90624 A27 1.84038 -0.00158 0.00237 -0.00702 -0.00443 1.83595 A28 1.88357 0.00001 -0.00097 0.00360 0.00252 1.88609 A29 2.01938 -0.00001 0.00304 0.00099 0.00387 2.02325 A30 1.95658 0.00113 0.00155 0.00045 0.00181 1.95839 A31 1.95997 -0.00047 -0.00038 0.00540 0.00502 1.96500 A32 1.81694 -0.00257 -0.00432 -0.03411 -0.03849 1.77845 A33 1.83585 0.00076 -0.00208 0.00781 0.00573 1.84158 A34 1.86153 0.00111 0.00180 0.01901 0.02067 1.88220 D1 0.00921 0.00027 0.00005 0.00573 0.00577 0.01498 D2 -3.08762 0.00023 0.00010 0.01389 0.01398 -3.07364 D3 -3.09645 0.00030 0.00094 0.00457 0.00546 -3.09099 D4 0.08990 0.00026 0.00098 0.01274 0.01367 0.10357 D5 3.13578 -0.00014 -0.00008 -0.00588 -0.00597 3.12982 D6 -0.01733 -0.00025 -0.00034 -0.00942 -0.00976 -0.02709 D7 -0.04321 -0.00018 -0.00103 -0.00478 -0.00580 -0.04901 D8 3.08686 -0.00029 -0.00129 -0.00832 -0.00959 3.07727 D9 -0.80171 0.00088 -0.00153 -0.00045 -0.00193 -0.80364 D10 1.27814 -0.00166 -0.00385 -0.04475 -0.04865 1.22949 D11 -2.90956 0.00024 -0.00076 -0.01607 -0.01680 -2.92635 D12 2.37703 0.00086 -0.00060 -0.00181 -0.00239 2.37464 D13 -1.82631 -0.00168 -0.00292 -0.04612 -0.04910 -1.87541 D14 0.26919 0.00023 0.00017 -0.01744 -0.01725 0.25194 D15 0.00633 -0.00008 0.00022 0.00327 0.00352 0.00985 D16 -3.12925 -0.00002 0.00034 0.00422 0.00459 -3.12467 D17 3.10056 -0.00001 0.00009 -0.00545 -0.00537 3.09519 D18 -0.03502 0.00004 0.00022 -0.00450 -0.00431 -0.03933 D19 0.86654 0.00080 -0.00046 0.01212 0.01154 0.87808 D20 -1.26907 0.00072 -0.00088 0.02038 0.01953 -1.24954 D21 2.90217 -0.00013 0.00212 0.00510 0.00706 2.90923 D22 -2.22903 0.00078 -0.00038 0.02066 0.02021 -2.20883 D23 1.91854 0.00070 -0.00080 0.02893 0.02820 1.94675 D24 -0.19340 -0.00015 0.00220 0.01365 0.01573 -0.17767 D25 0.00988 0.00004 0.00035 0.00414 0.00449 0.01438 D26 -3.13656 0.00011 0.00008 0.00459 0.00466 -3.13189 D27 3.13990 -0.00007 0.00009 0.00059 0.00068 3.14058 D28 -0.00654 0.00000 -0.00018 0.00104 0.00085 -0.00569 D29 -0.01389 -0.00012 -0.00020 -0.00858 -0.00879 -0.02267 D30 3.14029 -0.00002 0.00017 -0.00301 -0.00286 3.13744 D31 3.12166 -0.00018 -0.00033 -0.00954 -0.00987 3.11179 D32 -0.00734 -0.00008 0.00004 -0.00397 -0.00394 -0.01128 D33 0.00580 0.00014 -0.00008 0.00487 0.00478 0.01058 D34 -3.13094 0.00008 0.00019 0.00444 0.00462 -3.12631 D35 3.13480 0.00004 -0.00045 -0.00072 -0.00119 3.13362 D36 -0.00194 -0.00003 -0.00018 -0.00116 -0.00134 -0.00328 D37 -1.50200 0.00335 0.00188 0.06978 0.07162 -1.43037 D38 0.39941 0.00088 0.00181 0.05001 0.05150 0.45092 D39 2.50035 0.00045 -0.00065 -0.01997 -0.02062 2.47973 D40 0.34539 0.00092 -0.00145 0.00420 0.00271 0.34810 D41 -1.60921 0.00042 -0.00067 -0.00631 -0.00701 -1.61623 D42 0.51980 -0.00038 -0.00035 -0.02585 -0.02624 0.49356 D43 -1.63516 0.00008 -0.00116 -0.00169 -0.00291 -1.63807 D44 2.69342 -0.00042 -0.00038 -0.01219 -0.01263 2.68079 D45 -1.12229 -0.00017 -0.00297 -0.04833 -0.05123 -1.17352 D46 1.04311 -0.00019 -0.00256 -0.05316 -0.05577 0.98735 D47 3.06460 -0.00102 -0.00259 -0.05386 -0.05646 3.00813 Item Value Threshold Converged? Maximum Force 0.007338 0.000450 NO RMS Force 0.001232 0.000300 NO Maximum Displacement 0.082826 0.001800 NO RMS Displacement 0.018807 0.001200 NO Predicted change in Energy=-5.438562D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.665454 -0.678362 0.217845 2 6 0 -0.891080 0.706742 0.222942 3 1 0 -1.561518 -2.623979 -0.006962 4 6 0 -1.737376 -1.550817 0.008109 5 6 0 -2.181922 1.203462 0.037318 6 6 0 -3.252742 0.327218 -0.141904 7 6 0 -3.028161 -1.051386 -0.162700 8 1 0 -2.346919 2.278239 0.026629 9 1 0 -4.256085 0.718875 -0.282120 10 1 0 -3.856360 -1.737154 -0.316105 11 16 0 2.097954 -0.285890 -0.434662 12 8 0 3.202189 -0.212465 0.560855 13 8 0 1.329383 1.205615 -0.594524 14 6 0 0.315731 1.595180 0.363716 15 1 0 0.743362 1.564721 1.374907 16 1 0 0.081976 2.634751 0.126196 17 6 0 0.729026 -1.167465 0.487641 18 1 0 1.026573 -1.016227 1.532753 19 1 0 0.854789 -2.229264 0.253427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403370 0.000000 3 H 2.153810 3.405297 0.000000 4 C 1.397921 2.420525 1.087580 0.000000 5 C 2.423536 1.395514 3.877650 2.790076 0.000000 6 C 2.799048 2.419627 3.404117 2.417820 1.395198 7 C 2.422055 2.794074 2.156002 1.394537 2.416706 8 H 3.406666 2.151187 4.964849 3.877312 1.087421 9 H 3.885212 3.402718 4.302451 3.402886 2.153838 10 H 3.404119 3.880217 2.479582 2.151727 3.402333 11 S 2.866395 3.217466 4.363636 4.062738 4.556125 12 O 3.910675 4.208799 5.369424 5.147428 5.591744 13 O 2.861588 2.418178 4.834080 4.167264 3.567702 14 C 2.480523 1.505169 4.632793 3.773460 2.549167 15 H 2.890497 2.175902 4.976669 4.210554 3.236810 16 H 3.397612 2.161808 5.511174 4.565409 2.679874 17 C 1.502194 2.491479 2.759104 2.541662 3.781231 18 H 2.169353 2.891648 3.413766 3.201521 4.178252 19 H 2.172027 3.416010 2.462141 2.690685 4.588237 6 7 8 9 10 6 C 0.000000 7 C 1.396932 0.000000 8 H 2.157638 3.403871 0.000000 9 H 1.086165 2.157750 2.484323 0.000000 10 H 2.157853 1.086151 4.303400 2.488577 0.000000 11 S 5.393659 5.190087 5.152130 6.434799 6.129770 12 O 6.515464 6.328079 6.105866 7.563324 7.274397 13 O 4.687464 4.926329 3.879633 5.615334 5.969031 14 C 3.820652 4.296864 2.769459 4.699630 5.382653 15 H 4.449828 4.840727 3.446272 5.334385 5.909258 16 H 4.064103 4.831565 2.456938 4.759840 5.900819 17 C 4.299405 3.814823 4.641858 5.385364 4.690023 18 H 4.787678 4.395073 4.949986 5.849002 5.270773 19 H 4.854245 4.078953 5.533529 5.924472 4.770897 11 12 13 14 15 11 S 0.000000 12 O 1.488550 0.000000 13 O 1.685481 2.617872 0.000000 14 C 2.711485 3.411464 1.448266 0.000000 15 H 2.921339 3.141163 2.085913 1.098318 0.000000 16 H 3.592892 4.246328 2.029259 1.091680 1.772477 17 C 1.871305 2.652154 2.676382 2.796137 2.872680 18 H 2.356262 2.514741 3.090887 2.948117 2.601234 19 H 2.407411 3.110029 3.569685 3.863822 3.957835 16 17 18 19 16 H 0.000000 17 C 3.873779 0.000000 18 H 4.024961 1.097117 0.000000 19 H 4.926669 1.094572 1.771340 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 -0.640062 -0.657608 0.184468 2 6 0 -0.823809 0.732618 0.238834 3 1 0 -1.596979 -2.567069 -0.093315 4 6 0 -1.740253 -1.490283 -0.040064 5 6 0 -2.101292 1.273413 0.087051 6 6 0 -3.200121 0.435889 -0.107129 7 6 0 -3.017415 -0.947282 -0.176954 8 1 0 -2.233977 2.352360 0.114469 9 1 0 -4.192863 0.861663 -0.220858 10 1 0 -3.867702 -1.602594 -0.342187 11 16 0 2.125701 -0.325486 -0.491161 12 8 0 3.243768 -0.318547 0.491518 13 8 0 1.400477 1.192719 -0.590889 14 6 0 0.410836 1.579587 0.393194 15 1 0 0.849721 1.502296 1.397041 16 1 0 0.205587 2.633069 0.193663 17 6 0 0.742265 -1.196715 0.419249 18 1 0 1.057021 -1.089779 1.464792 19 1 0 0.833125 -2.253257 0.148040 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4778751 0.6676038 0.5573835 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 698.3442093539 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.09D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\product_xyl_B3LYPopt_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000235 -0.000113 0.000692 Ang= 0.08 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.249325082 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0066 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 0.002099478 -0.001100904 0.000606168 2 6 0.000476830 0.001238882 0.000093074 3 1 -0.000063250 0.000064091 -0.000030337 4 6 0.000830970 -0.000469814 -0.000071458 5 6 0.000419622 0.000172682 -0.000137141 6 6 -0.000152750 -0.000656157 -0.000315039 7 6 -0.000474373 0.000759706 -0.000121440 8 1 -0.000183323 0.000059161 0.000031054 9 1 -0.000188406 0.000004575 0.000079604 10 1 -0.000229514 -0.000037669 -0.000020245 11 16 0.000508558 0.002910060 -0.001557793 12 8 0.000432783 -0.000468800 0.001775539 13 8 -0.000911995 -0.000882593 -0.002815281 14 6 0.000011933 -0.000448526 0.001472412 15 1 0.000186874 -0.000358617 0.000295909 16 1 0.000196903 0.000901524 0.000019644 17 6 -0.003500617 -0.002138446 0.000237042 18 1 0.000708944 0.000632514 0.000204696 19 1 -0.000168664 -0.000181668 0.000253592 ------------------------------------------------------------------- Cartesian Forces: Max 0.003500617 RMS 0.000991974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002015501 RMS 0.000512242 Search for a local minimum. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -7.64D-04 DEPred=-5.44D-04 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 1.74D-01 DXNew= 8.4853D-01 5.2264D-01 Trust test= 1.41D+00 RLast= 1.74D-01 DXMaxT set to 5.23D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00699 0.01055 0.01396 0.01658 0.01768 Eigenvalues --- 0.02080 0.02103 0.02109 0.02115 0.02126 Eigenvalues --- 0.02127 0.04053 0.06225 0.06740 0.07183 Eigenvalues --- 0.07576 0.10207 0.11415 0.11604 0.11860 Eigenvalues --- 0.13951 0.15997 0.15999 0.16005 0.16084 Eigenvalues --- 0.18513 0.21998 0.22694 0.22774 0.24063 Eigenvalues --- 0.24245 0.24834 0.31259 0.32453 0.32781 Eigenvalues --- 0.32924 0.33066 0.33991 0.34886 0.34920 Eigenvalues --- 0.35004 0.35039 0.37286 0.39547 0.40296 Eigenvalues --- 0.41603 0.44740 0.45419 0.45851 0.46787 Eigenvalues --- 0.87242 RFO step: Lambda=-2.62963820D-04 EMin= 6.99107338D-03 Quartic linear search produced a step of 0.70879. Iteration 1 RMS(Cart)= 0.02354936 RMS(Int)= 0.00073389 Iteration 2 RMS(Cart)= 0.00073412 RMS(Int)= 0.00027721 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00027721 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65198 0.00126 0.00423 0.00106 0.00543 2.65741 R2 2.64169 0.00002 -0.00343 0.00181 -0.00164 2.64005 R3 2.83874 -0.00202 -0.00343 -0.00311 -0.00638 2.83235 R4 2.63714 0.00018 -0.00207 0.00149 -0.00060 2.63654 R5 2.84436 -0.00026 0.00086 -0.00305 -0.00219 2.84217 R6 2.05523 -0.00007 0.00063 -0.00092 -0.00029 2.05494 R7 2.63529 0.00074 -0.00044 0.00284 0.00243 2.63772 R8 2.63654 0.00047 0.00017 0.00127 0.00147 2.63802 R9 2.05493 0.00009 0.00049 -0.00023 0.00025 2.05518 R10 2.63982 -0.00042 0.00156 -0.00307 -0.00145 2.63837 R11 2.05255 0.00017 -0.00036 0.00073 0.00037 2.05292 R12 2.05253 0.00020 -0.00065 0.00101 0.00036 2.05289 R13 2.81295 0.00149 0.00823 0.00004 0.00827 2.82122 R14 3.18510 -0.00056 0.00028 -0.00275 -0.00266 3.18243 R15 3.53625 0.00168 0.01314 0.00943 0.02268 3.55893 R16 2.73683 0.00073 -0.00164 0.00443 0.00254 2.73936 R17 2.07552 0.00036 -0.00187 0.00202 0.00015 2.07567 R18 2.06298 0.00081 -0.00187 0.00316 0.00130 2.06427 R19 2.07325 0.00047 -0.00368 0.00312 -0.00056 2.07269 R20 2.06844 0.00010 -0.00133 -0.00001 -0.00134 2.06710 A1 2.08662 -0.00001 0.00495 -0.00386 0.00110 2.08772 A2 2.06003 0.00017 -0.00529 0.00364 -0.00192 2.05811 A3 2.13596 -0.00016 0.00035 0.00035 0.00094 2.13690 A4 2.09386 -0.00026 -0.00188 0.00065 -0.00120 2.09267 A5 2.04206 0.00037 -0.00129 -0.00228 -0.00408 2.03797 A6 2.14597 -0.00011 0.00291 0.00096 0.00415 2.15013 A7 2.08740 0.00009 0.00205 -0.00128 0.00080 2.08820 A8 2.09973 -0.00007 -0.00429 0.00301 -0.00134 2.09839 A9 2.09596 -0.00002 0.00221 -0.00170 0.00054 2.09650 A10 2.09842 0.00010 -0.00210 0.00190 -0.00027 2.09815 A11 2.08686 0.00012 0.00032 0.00087 0.00122 2.08808 A12 2.09789 -0.00022 0.00178 -0.00279 -0.00098 2.09691 A13 2.09246 0.00012 0.00218 -0.00133 0.00087 2.09333 A14 2.09336 0.00000 -0.00228 0.00204 -0.00025 2.09311 A15 2.09722 -0.00012 0.00004 -0.00063 -0.00060 2.09662 A16 2.09488 0.00012 0.00096 -0.00026 0.00073 2.09560 A17 2.09089 0.00006 -0.00222 0.00248 0.00024 2.09113 A18 2.09741 -0.00018 0.00126 -0.00221 -0.00096 2.09645 A19 1.93697 0.00032 0.00820 -0.00211 0.00630 1.94328 A20 1.80934 -0.00144 -0.01339 -0.00533 -0.01874 1.79060 A21 1.70122 0.00099 -0.00384 -0.00013 -0.00533 1.69589 A22 2.08798 -0.00096 -0.01150 -0.01163 -0.02466 2.06331 A23 1.91826 -0.00042 -0.00605 -0.00847 -0.01548 1.90278 A24 1.96266 0.00006 0.00172 0.00160 0.00336 1.96602 A25 1.94986 0.00036 0.00736 -0.00143 0.00625 1.95611 A26 1.90624 0.00039 -0.00196 0.00272 0.00092 1.90716 A27 1.83595 -0.00034 -0.00314 0.00622 0.00355 1.83950 A28 1.88609 -0.00005 0.00178 -0.00013 0.00152 1.88761 A29 2.02325 -0.00085 0.00274 -0.00179 0.00046 2.02371 A30 1.95839 0.00041 0.00128 0.00063 0.00155 1.95995 A31 1.96500 0.00025 0.00356 0.00344 0.00707 1.97206 A32 1.77845 -0.00045 -0.02728 -0.00315 -0.03043 1.74802 A33 1.84158 0.00063 0.00406 0.00457 0.00875 1.85032 A34 1.88220 -0.00001 0.01465 -0.00439 0.01023 1.89243 D1 0.01498 0.00014 0.00409 -0.00011 0.00395 0.01893 D2 -3.07364 0.00016 0.00991 0.01342 0.02328 -3.05037 D3 -3.09099 0.00021 0.00387 -0.00386 -0.00006 -3.09105 D4 0.10357 0.00023 0.00969 0.00967 0.01926 0.12284 D5 3.12982 -0.00002 -0.00423 0.00032 -0.00392 3.12590 D6 -0.02709 -0.00004 -0.00691 0.00309 -0.00382 -0.03091 D7 -0.04901 -0.00008 -0.00411 0.00430 0.00022 -0.04879 D8 3.07727 -0.00010 -0.00680 0.00707 0.00032 3.07759 D9 -0.80364 0.00025 -0.00137 0.00620 0.00498 -0.79867 D10 1.22949 -0.00062 -0.03448 0.00128 -0.03330 1.19619 D11 -2.92635 -0.00014 -0.01190 -0.00147 -0.01330 -2.93965 D12 2.37464 0.00032 -0.00169 0.00243 0.00084 2.37549 D13 -1.87541 -0.00056 -0.03480 -0.00249 -0.03743 -1.91284 D14 0.25194 -0.00007 -0.01223 -0.00524 -0.01744 0.23450 D15 0.00985 -0.00016 0.00249 -0.00374 -0.00119 0.00865 D16 -3.12467 -0.00009 0.00325 -0.00093 0.00237 -3.12230 D17 3.09519 -0.00016 -0.00381 -0.01822 -0.02209 3.07310 D18 -0.03933 -0.00009 -0.00305 -0.01541 -0.01853 -0.05786 D19 0.87808 0.00062 0.00818 0.00415 0.01202 0.89010 D20 -1.24954 0.00038 0.01384 0.00561 0.01952 -1.23001 D21 2.90923 0.00014 0.00500 0.00567 0.01044 2.91967 D22 -2.20883 0.00064 0.01432 0.01814 0.03223 -2.17659 D23 1.94675 0.00040 0.01999 0.01960 0.03973 1.98648 D24 -0.17767 0.00017 0.01115 0.01966 0.03065 -0.14702 D25 0.01438 -0.00005 0.00318 -0.00224 0.00096 0.01533 D26 -3.13189 0.00002 0.00330 -0.00101 0.00229 -3.12960 D27 3.14058 -0.00007 0.00048 0.00055 0.00106 -3.14155 D28 -0.00569 0.00001 0.00060 0.00178 0.00239 -0.00330 D29 -0.02267 0.00006 -0.00623 0.00456 -0.00169 -0.02436 D30 3.13744 0.00000 -0.00202 -0.00093 -0.00298 3.13446 D31 3.11179 -0.00001 -0.00699 0.00175 -0.00526 3.10653 D32 -0.01128 -0.00007 -0.00279 -0.00375 -0.00655 -0.01783 D33 0.01058 0.00004 0.00339 -0.00157 0.00182 0.01240 D34 -3.12631 -0.00003 0.00328 -0.00281 0.00047 -3.12584 D35 3.13362 0.00010 -0.00084 0.00397 0.00311 3.13673 D36 -0.00328 0.00003 -0.00095 0.00272 0.00177 -0.00151 D37 -1.43037 0.00169 0.05077 0.04892 0.09961 -1.33076 D38 0.45092 0.00063 0.03650 0.04243 0.07820 0.52911 D39 2.47973 -0.00014 -0.01461 -0.03440 -0.04909 2.43064 D40 0.34810 0.00013 0.00192 -0.03197 -0.03022 0.31788 D41 -1.61623 0.00010 -0.00497 -0.02752 -0.03247 -1.64869 D42 0.49356 -0.00044 -0.01860 -0.03079 -0.04953 0.44403 D43 -1.63807 -0.00016 -0.00206 -0.02835 -0.03065 -1.66873 D44 2.68079 -0.00020 -0.00896 -0.02390 -0.03290 2.64789 D45 -1.17352 -0.00034 -0.03631 -0.03674 -0.07274 -1.24626 D46 0.98735 -0.00029 -0.03953 -0.03853 -0.07808 0.90927 D47 3.00813 -0.00034 -0.04002 -0.03418 -0.07403 2.93410 Item Value Threshold Converged? Maximum Force 0.002016 0.000450 NO RMS Force 0.000512 0.000300 NO Maximum Displacement 0.100808 0.001800 NO RMS Displacement 0.023789 0.001200 NO Predicted change in Energy=-3.120930D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.667084 -0.683673 0.220587 2 6 0 -0.890142 0.704711 0.232818 3 1 0 -1.563893 -2.626237 -0.022914 4 6 0 -1.738358 -1.553166 0.001244 5 6 0 -2.180082 1.203543 0.048987 6 6 0 -3.251823 0.328546 -0.136771 7 6 0 -3.029054 -1.049380 -0.167928 8 1 0 -2.344981 2.278494 0.041205 9 1 0 -4.255292 0.721876 -0.272847 10 1 0 -3.858834 -1.732251 -0.326946 11 16 0 2.103743 -0.277164 -0.428206 12 8 0 3.166403 -0.163278 0.614200 13 8 0 1.297349 1.185500 -0.643705 14 6 0 0.323591 1.584722 0.353180 15 1 0 0.783876 1.536410 1.349313 16 1 0 0.095979 2.630348 0.133811 17 6 0 0.723960 -1.173396 0.488200 18 1 0 1.034687 -0.997655 1.525301 19 1 0 0.853323 -2.236156 0.263831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406241 0.000000 3 H 2.153396 3.408013 0.000000 4 C 1.397053 2.423037 1.087429 0.000000 5 C 2.424910 1.395195 3.879700 2.792283 0.000000 6 C 2.798779 2.419841 3.404822 2.418773 1.395978 7 C 2.421484 2.795063 2.157360 1.395820 2.417326 8 H 3.409098 2.151759 4.966951 3.879589 1.087554 9 H 3.885135 3.402973 4.303017 3.403807 2.154548 10 H 3.403906 3.881398 2.481613 2.153184 3.402707 11 S 2.874659 3.219376 4.374238 4.071161 4.557561 12 O 3.888620 4.165863 5.371013 5.134606 5.547302 13 O 2.846015 2.405113 4.806394 4.139054 3.545796 14 C 2.478837 1.504013 4.629926 3.771185 2.550727 15 H 2.882373 2.177296 4.972188 4.210040 3.253720 16 H 3.401842 2.165713 5.514655 4.569919 2.687642 17 C 1.498816 2.489545 2.757944 2.538575 3.778386 18 H 2.167231 2.876374 3.435384 3.212650 4.166474 19 H 2.173410 3.418966 2.465222 2.692998 4.591212 6 7 8 9 10 6 C 0.000000 7 C 1.396165 0.000000 8 H 2.157854 3.403886 0.000000 9 H 1.086359 2.156853 2.484145 0.000000 10 H 2.156736 1.086340 4.302716 2.486532 0.000000 11 S 5.397583 5.197082 5.151979 6.438908 6.138392 12 O 6.480700 6.307185 6.055240 7.526746 7.259572 13 O 4.656857 4.892730 3.863976 5.584290 5.932944 14 C 3.821206 4.295378 2.774874 4.701338 5.381223 15 H 4.467017 4.850439 3.471539 5.356125 5.920198 16 H 4.071766 4.837072 2.467927 4.768772 5.906362 17 C 4.295727 3.811954 4.640448 5.381840 4.688154 18 H 4.784920 4.402691 4.935367 5.845853 5.283654 19 H 4.856995 4.082609 5.537217 5.927556 4.775706 11 12 13 14 15 11 S 0.000000 12 O 1.492925 0.000000 13 O 1.684072 2.625812 0.000000 14 C 2.691862 3.347419 1.449608 0.000000 15 H 2.861935 3.017576 2.087801 1.098397 0.000000 16 H 3.577793 4.178830 2.033570 1.092366 1.774076 17 C 1.883304 2.646081 2.678502 2.790294 2.843969 18 H 2.340551 2.463839 3.088648 2.923729 2.552522 19 H 2.424895 3.125687 3.567703 3.858458 3.926238 16 17 18 19 16 H 0.000000 17 C 3.871488 0.000000 18 H 3.997477 1.096821 0.000000 19 H 4.926797 1.093862 1.777100 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 -0.640104 -0.663369 0.184456 2 6 0 -0.814817 0.730373 0.251327 3 1 0 -1.607039 -2.563872 -0.115940 4 6 0 -1.743921 -1.487139 -0.049530 5 6 0 -2.089309 1.279294 0.106668 6 6 0 -3.193288 0.448791 -0.093955 7 6 0 -3.018780 -0.933790 -0.179348 8 1 0 -2.217038 2.358773 0.141080 9 1 0 -4.184455 0.880822 -0.199371 10 1 0 -3.873933 -1.581638 -0.350061 11 16 0 2.133249 -0.327395 -0.493264 12 8 0 3.214475 -0.288690 0.535462 13 8 0 1.374820 1.168868 -0.641859 14 6 0 0.430263 1.563495 0.384516 15 1 0 0.903249 1.462421 1.370692 16 1 0 0.235729 2.623714 0.207437 17 6 0 0.736973 -1.209759 0.411545 18 1 0 1.068858 -1.083509 1.449297 19 1 0 0.826186 -2.267190 0.146187 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4770322 0.6697141 0.5608382 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 698.8591254394 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.11D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\product_xyl_B3LYPopt_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000797 -0.000242 0.000911 Ang= 0.14 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.249674438 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0066 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 0.001695529 0.000333931 0.000454142 2 6 -0.000359596 -0.000143322 -0.000306027 3 1 -0.000076877 -0.000005736 0.000057003 4 6 -0.000388571 0.000084414 -0.000069431 5 6 0.000345248 0.000008782 -0.000280844 6 6 -0.000133637 -0.000157872 -0.000034606 7 6 0.000002834 0.000012525 0.000012299 8 1 -0.000067021 -0.000018092 0.000115492 9 1 -0.000045322 0.000000867 -0.000005445 10 1 -0.000081087 -0.000032669 -0.000050333 11 16 0.001083428 0.001191929 0.001998506 12 8 -0.001456137 0.000248492 -0.001759539 13 8 0.000977116 -0.001081275 -0.001438548 14 6 -0.000871679 0.000405078 0.001160582 15 1 0.000398808 -0.000107605 -0.000055464 16 1 0.000023520 0.000293757 0.000137878 17 6 -0.000919701 -0.000001164 -0.000796938 18 1 -0.000093727 -0.000705872 0.000581888 19 1 -0.000033129 -0.000326169 0.000279385 ------------------------------------------------------------------- Cartesian Forces: Max 0.001998506 RMS 0.000662313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002246106 RMS 0.000370093 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= -3.49D-04 DEPred=-3.12D-04 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 2.33D-01 DXNew= 8.7898D-01 6.9782D-01 Trust test= 1.12D+00 RLast= 2.33D-01 DXMaxT set to 6.98D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00555 0.01063 0.01449 0.01662 0.01808 Eigenvalues --- 0.02080 0.02102 0.02111 0.02116 0.02125 Eigenvalues --- 0.02128 0.04114 0.06396 0.06854 0.07316 Eigenvalues --- 0.07670 0.10189 0.11374 0.11516 0.11813 Eigenvalues --- 0.14615 0.15998 0.15999 0.16004 0.16073 Eigenvalues --- 0.18677 0.21999 0.22441 0.22701 0.23594 Eigenvalues --- 0.24219 0.25048 0.31236 0.32455 0.32737 Eigenvalues --- 0.32916 0.33057 0.33332 0.34886 0.34902 Eigenvalues --- 0.34987 0.35033 0.36753 0.39796 0.40172 Eigenvalues --- 0.41672 0.45104 0.45374 0.45865 0.46949 Eigenvalues --- 0.89968 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.61895402D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.17012 -0.17012 Iteration 1 RMS(Cart)= 0.01037028 RMS(Int)= 0.00013495 Iteration 2 RMS(Cart)= 0.00012515 RMS(Int)= 0.00007232 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007232 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65741 0.00018 0.00092 0.00089 0.00186 2.65927 R2 2.64005 0.00048 -0.00028 0.00079 0.00050 2.64055 R3 2.83235 -0.00071 -0.00109 -0.00135 -0.00239 2.82996 R4 2.63654 -0.00005 -0.00010 -0.00042 -0.00053 2.63600 R5 2.84217 0.00016 -0.00037 0.00026 -0.00011 2.84206 R6 2.05494 -0.00001 -0.00005 0.00010 0.00005 2.05500 R7 2.63772 -0.00001 0.00041 -0.00035 0.00007 2.63779 R8 2.63802 0.00015 0.00025 0.00013 0.00038 2.63840 R9 2.05518 -0.00001 0.00004 0.00002 0.00006 2.05524 R10 2.63837 -0.00017 -0.00025 -0.00017 -0.00040 2.63797 R11 2.05292 0.00004 0.00006 0.00002 0.00008 2.05300 R12 2.05289 0.00009 0.00006 0.00011 0.00017 2.05306 R13 2.82122 -0.00225 0.00141 -0.00187 -0.00046 2.82076 R14 3.18243 -0.00088 -0.00045 -0.00256 -0.00307 3.17937 R15 3.55893 0.00052 0.00386 0.00386 0.00774 3.56666 R16 2.73936 0.00110 0.00043 0.00205 0.00242 2.74178 R17 2.07567 0.00012 0.00003 0.00000 0.00002 2.07569 R18 2.06427 0.00025 0.00022 0.00024 0.00047 2.06474 R19 2.07269 0.00041 -0.00010 0.00068 0.00058 2.07327 R20 2.06710 0.00026 -0.00023 0.00064 0.00041 2.06751 A1 2.08772 -0.00039 0.00019 -0.00139 -0.00120 2.08652 A2 2.05811 0.00047 -0.00033 0.00313 0.00273 2.06084 A3 2.13690 -0.00008 0.00016 -0.00165 -0.00142 2.13548 A4 2.09267 0.00008 -0.00020 0.00031 0.00012 2.09278 A5 2.03797 0.00013 -0.00069 0.00037 -0.00046 2.03752 A6 2.15013 -0.00021 0.00071 -0.00101 -0.00023 2.14990 A7 2.08820 -0.00006 0.00014 -0.00014 0.00001 2.08820 A8 2.09839 0.00025 -0.00023 0.00106 0.00082 2.09921 A9 2.09650 -0.00020 0.00009 -0.00094 -0.00084 2.09565 A10 2.09815 0.00015 -0.00005 0.00045 0.00039 2.09854 A11 2.08808 -0.00002 0.00021 -0.00012 0.00010 2.08817 A12 2.09691 -0.00013 -0.00017 -0.00031 -0.00047 2.09644 A13 2.09333 -0.00005 0.00015 -0.00025 -0.00010 2.09324 A14 2.09311 0.00004 -0.00004 0.00001 -0.00004 2.09307 A15 2.09662 0.00001 -0.00010 0.00023 0.00012 2.09674 A16 2.09560 -0.00004 0.00012 -0.00024 -0.00011 2.09550 A17 2.09113 0.00005 0.00004 -0.00005 -0.00001 2.09112 A18 2.09645 -0.00001 -0.00016 0.00028 0.00012 2.09657 A19 1.94328 -0.00026 0.00107 -0.00154 -0.00039 1.94289 A20 1.79060 0.00061 -0.00319 0.00479 0.00163 1.79222 A21 1.69589 0.00071 -0.00091 0.00263 0.00132 1.69721 A22 2.06331 -0.00039 -0.00420 -0.00637 -0.01096 2.05235 A23 1.90278 -0.00066 -0.00263 -0.00400 -0.00684 1.89594 A24 1.96602 0.00046 0.00057 0.00278 0.00333 1.96935 A25 1.95611 0.00014 0.00106 0.00251 0.00366 1.95978 A26 1.90716 0.00001 0.00016 -0.00362 -0.00343 1.90374 A27 1.83950 0.00013 0.00060 0.00162 0.00233 1.84183 A28 1.88761 -0.00011 0.00026 0.00049 0.00072 1.88833 A29 2.02371 -0.00083 0.00008 -0.00142 -0.00150 2.02221 A30 1.95995 -0.00008 0.00026 0.00092 0.00115 1.96110 A31 1.97206 0.00032 0.00120 -0.00080 0.00045 1.97251 A32 1.74802 0.00064 -0.00518 0.00292 -0.00222 1.74579 A33 1.85032 0.00041 0.00149 0.00207 0.00361 1.85393 A34 1.89243 -0.00042 0.00174 -0.00347 -0.00174 1.89069 D1 0.01893 0.00005 0.00067 0.00022 0.00088 0.01980 D2 -3.05037 0.00010 0.00396 0.00502 0.00897 -3.04140 D3 -3.09105 0.00011 -0.00001 -0.00304 -0.00308 -3.09413 D4 0.12284 0.00015 0.00328 0.00177 0.00501 0.12785 D5 3.12590 0.00003 -0.00067 -0.00007 -0.00073 3.12517 D6 -0.03091 -0.00001 -0.00065 -0.00129 -0.00193 -0.03284 D7 -0.04879 -0.00002 0.00004 0.00343 0.00348 -0.04531 D8 3.07759 -0.00006 0.00005 0.00221 0.00227 3.07986 D9 -0.79867 0.00001 0.00085 0.00958 0.01045 -0.78821 D10 1.19619 0.00023 -0.00566 0.01308 0.00739 1.20359 D11 -2.93965 -0.00014 -0.00226 0.00856 0.00632 -2.93334 D12 2.37549 0.00007 0.00014 0.00622 0.00637 2.38186 D13 -1.91284 0.00029 -0.00637 0.00972 0.00331 -1.90953 D14 0.23450 -0.00008 -0.00297 0.00520 0.00224 0.23673 D15 0.00865 -0.00006 -0.00020 0.00137 0.00118 0.00983 D16 -3.12230 -0.00007 0.00040 -0.00097 -0.00056 -3.12285 D17 3.07310 -0.00009 -0.00376 -0.00369 -0.00746 3.06563 D18 -0.05786 -0.00010 -0.00315 -0.00603 -0.00920 -0.06705 D19 0.89010 0.00020 0.00204 0.00092 0.00289 0.89298 D20 -1.23001 0.00033 0.00332 0.00647 0.00982 -1.22019 D21 2.91967 0.00003 0.00178 0.00189 0.00362 2.92329 D22 -2.17659 0.00023 0.00548 0.00584 0.01125 -2.16534 D23 1.98648 0.00036 0.00676 0.01139 0.01819 2.00467 D24 -0.14702 0.00006 0.00521 0.00680 0.01198 -0.13504 D25 0.01533 -0.00003 0.00016 0.00076 0.00093 0.01626 D26 -3.12960 0.00000 0.00039 -0.00001 0.00038 -3.12922 D27 -3.14155 -0.00007 0.00018 -0.00046 -0.00027 3.14137 D28 -0.00330 -0.00004 0.00041 -0.00123 -0.00082 -0.00412 D29 -0.02436 0.00001 -0.00029 -0.00193 -0.00222 -0.02658 D30 3.13446 0.00001 -0.00051 -0.00068 -0.00119 3.13327 D31 3.10653 0.00002 -0.00089 0.00043 -0.00047 3.10607 D32 -0.01783 0.00002 -0.00111 0.00167 0.00056 -0.01727 D33 0.01240 0.00003 0.00031 0.00086 0.00116 0.01356 D34 -3.12584 0.00001 0.00008 0.00163 0.00172 -3.12412 D35 3.13673 0.00003 0.00053 -0.00039 0.00013 3.13686 D36 -0.00151 0.00001 0.00030 0.00038 0.00069 -0.00083 D37 -1.33076 -0.00046 0.01695 0.01430 0.03125 -1.29951 D38 0.52911 0.00046 0.01330 0.02037 0.03353 0.56265 D39 2.43064 -0.00027 -0.00835 -0.01879 -0.02718 2.40346 D40 0.31788 -0.00019 -0.00514 -0.02117 -0.02633 0.29155 D41 -1.64869 -0.00011 -0.00552 -0.01917 -0.02471 -1.67340 D42 0.44403 -0.00035 -0.00843 -0.01908 -0.02755 0.41648 D43 -1.66873 -0.00027 -0.00522 -0.02146 -0.02671 -1.69543 D44 2.64789 -0.00019 -0.00560 -0.01947 -0.02508 2.62280 D45 -1.24626 -0.00022 -0.01237 -0.01384 -0.02610 -1.27236 D46 0.90927 -0.00006 -0.01328 -0.01531 -0.02857 0.88070 D47 2.93410 -0.00011 -0.01259 -0.01562 -0.02816 2.90595 Item Value Threshold Converged? Maximum Force 0.002246 0.000450 NO RMS Force 0.000370 0.000300 NO Maximum Displacement 0.058189 0.001800 NO RMS Displacement 0.010402 0.001200 NO Predicted change in Energy=-4.870112D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.666515 -0.685341 0.223647 2 6 0 -0.889264 0.704083 0.236560 3 1 0 -1.565874 -2.626431 -0.024513 4 6 0 -1.738856 -1.553124 0.001077 5 6 0 -2.178473 1.203538 0.051444 6 6 0 -3.251087 0.329431 -0.134994 7 6 0 -3.029210 -1.048378 -0.168149 8 1 0 -2.343052 2.278577 0.044717 9 1 0 -4.254230 0.723746 -0.270963 10 1 0 -3.859236 -1.730601 -0.329272 11 16 0 2.105722 -0.271160 -0.419887 12 8 0 3.153706 -0.132486 0.633962 13 8 0 1.285634 1.177891 -0.661427 14 6 0 0.325841 1.583236 0.348308 15 1 0 0.801021 1.530000 1.337181 16 1 0 0.100569 2.630679 0.134023 17 6 0 0.722375 -1.179007 0.488097 18 1 0 1.033995 -1.012176 1.526726 19 1 0 0.850301 -2.240683 0.256821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407225 0.000000 3 H 2.153662 3.408560 0.000000 4 C 1.397319 2.423271 1.087458 0.000000 5 C 2.425599 1.394913 3.879395 2.791950 0.000000 6 C 2.799713 2.420046 3.404301 2.418547 1.396181 7 C 2.422318 2.795403 2.156903 1.395858 2.417251 8 H 3.409927 2.151589 4.966679 3.879290 1.087585 9 H 3.886111 3.403081 4.302520 3.403711 2.154742 10 H 3.404667 3.881828 2.480906 2.153286 3.402805 11 S 2.875931 3.217446 4.379982 4.074484 4.555350 12 O 3.881765 4.147696 5.378456 5.133801 5.527786 13 O 2.840048 2.400220 4.796834 4.128546 3.536789 14 C 2.479265 1.503954 4.630214 3.770981 2.550272 15 H 2.881207 2.179580 4.973160 4.212102 3.261454 16 H 3.404767 2.168423 5.517189 4.572239 2.690276 17 C 1.497551 2.491321 2.755701 2.536693 3.779168 18 H 2.167157 2.882533 3.430959 3.210752 4.172025 19 H 2.172768 3.420254 2.462895 2.691073 4.591112 6 7 8 9 10 6 C 0.000000 7 C 1.395954 0.000000 8 H 2.157775 3.403638 0.000000 9 H 1.086401 2.156772 2.483899 0.000000 10 H 2.156693 1.086431 4.302580 2.486612 0.000000 11 S 5.397895 5.199516 5.148651 6.439022 6.141572 12 O 6.467304 6.301642 6.031151 7.511959 7.256938 13 O 4.645304 4.880315 3.857138 5.572145 5.919404 14 C 3.820997 4.295171 2.774646 4.700986 5.381032 15 H 4.475292 4.856410 3.480808 5.365793 5.926768 16 H 4.074520 4.839658 2.470473 4.771235 5.908931 17 C 4.295582 3.810789 4.642017 5.381751 4.686524 18 H 4.787812 4.402675 4.942656 5.848968 5.282478 19 H 4.855964 4.080784 5.537707 5.926435 4.773199 11 12 13 14 15 11 S 0.000000 12 O 1.492682 0.000000 13 O 1.682449 2.623893 0.000000 14 C 2.682701 3.319957 1.450887 0.000000 15 H 2.834380 2.965383 2.086448 1.098408 0.000000 16 H 3.570451 4.148091 2.036593 1.092612 1.774744 17 C 1.887397 2.651010 2.682095 2.794060 2.840044 18 H 2.342436 2.462531 3.106080 2.937059 2.559856 19 H 2.431673 3.145219 3.566418 3.860801 3.922710 16 17 18 19 16 H 0.000000 17 C 3.876302 0.000000 18 H 4.010150 1.097127 0.000000 19 H 4.930248 1.094079 1.776409 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 -0.639956 -0.666118 0.184903 2 6 0 -0.810128 0.728980 0.255790 3 1 0 -1.615461 -2.561370 -0.122782 4 6 0 -1.747575 -1.484264 -0.052408 5 6 0 -2.082481 1.282592 0.112917 6 6 0 -3.190030 0.456713 -0.088536 7 6 0 -3.020619 -0.925955 -0.179178 8 1 0 -2.206656 2.362396 0.150925 9 1 0 -4.179715 0.892840 -0.191421 10 1 0 -3.878168 -1.570183 -0.352131 11 16 0 2.135162 -0.329381 -0.490602 12 8 0 3.204443 -0.271251 0.549282 13 8 0 1.366294 1.157359 -0.661128 14 6 0 0.438780 1.557594 0.380315 15 1 0 0.927482 1.447798 1.357871 16 1 0 0.249586 2.620290 0.210945 17 6 0 0.733491 -1.220765 0.405512 18 1 0 1.067835 -1.106749 1.444215 19 1 0 0.817713 -2.276461 0.130883 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4775623 0.6706515 0.5620808 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 699.1066234006 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.12D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\product_xyl_B3LYPopt_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000272 -0.000116 0.000639 Ang= 0.08 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.249743245 A.U. after 11 cycles NFock= 11 Conv=0.90D-08 -V/T= 2.0066 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 0.000769961 0.000715639 0.000116790 2 6 -0.000139690 -0.000364741 -0.000295477 3 1 -0.000014623 0.000013801 0.000029402 4 6 -0.000334848 0.000114473 0.000120064 5 6 0.000010592 -0.000040223 -0.000049493 6 6 -0.000098876 0.000010558 -0.000082261 7 6 0.000013015 -0.000037319 0.000014448 8 1 -0.000010854 -0.000036396 0.000058611 9 1 -0.000015876 -0.000003333 -0.000014625 10 1 -0.000033616 -0.000000500 -0.000014950 11 16 0.000953554 0.000286983 0.001055225 12 8 -0.001425381 0.000257996 -0.001370601 13 8 0.001091680 -0.000909793 -0.000723745 14 6 -0.000738262 0.000290562 0.000924488 15 1 0.000125800 0.000002059 -0.000042065 16 1 -0.000111052 -0.000000632 0.000102350 17 6 0.000169608 0.000404678 -0.000222040 18 1 -0.000254512 -0.000601806 0.000410405 19 1 0.000043379 -0.000102006 -0.000016525 ------------------------------------------------------------------- Cartesian Forces: Max 0.001425381 RMS 0.000468822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001944346 RMS 0.000275899 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -6.88D-05 DEPred=-4.87D-05 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 1.01D-01 DXNew= 1.1736D+00 3.0216D-01 Trust test= 1.41D+00 RLast= 1.01D-01 DXMaxT set to 6.98D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00360 0.01172 0.01472 0.01666 0.01888 Eigenvalues --- 0.02079 0.02104 0.02109 0.02115 0.02126 Eigenvalues --- 0.02131 0.04126 0.06301 0.06799 0.07541 Eigenvalues --- 0.07707 0.10328 0.11338 0.11681 0.11942 Eigenvalues --- 0.13845 0.15998 0.15999 0.16006 0.16073 Eigenvalues --- 0.18792 0.21728 0.22003 0.22536 0.23251 Eigenvalues --- 0.24356 0.25006 0.31320 0.32392 0.32733 Eigenvalues --- 0.32904 0.33074 0.33173 0.34885 0.34900 Eigenvalues --- 0.34986 0.35033 0.36162 0.39407 0.40625 Eigenvalues --- 0.41576 0.45211 0.45596 0.45918 0.46948 Eigenvalues --- 0.86525 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.46174724D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.83980 -0.96844 0.12864 Iteration 1 RMS(Cart)= 0.01131556 RMS(Int)= 0.00011273 Iteration 2 RMS(Cart)= 0.00011713 RMS(Int)= 0.00001786 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001786 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65927 -0.00036 0.00086 -0.00089 -0.00002 2.65925 R2 2.64055 0.00031 0.00063 0.00020 0.00083 2.64138 R3 2.82996 -0.00001 -0.00119 0.00040 -0.00079 2.82917 R4 2.63600 0.00010 -0.00037 0.00031 -0.00006 2.63594 R5 2.84206 -0.00008 0.00019 -0.00120 -0.00100 2.84106 R6 2.05500 -0.00002 0.00008 -0.00001 0.00007 2.05507 R7 2.63779 0.00000 -0.00025 0.00017 -0.00008 2.63771 R8 2.63840 0.00000 0.00013 -0.00011 0.00002 2.63842 R9 2.05524 -0.00003 0.00002 -0.00005 -0.00003 2.05521 R10 2.63797 -0.00011 -0.00015 -0.00006 -0.00021 2.63776 R11 2.05300 0.00002 0.00002 0.00004 0.00006 2.05306 R12 2.05306 0.00003 0.00010 0.00000 0.00010 2.05315 R13 2.82076 -0.00194 -0.00145 -0.00133 -0.00278 2.81798 R14 3.17937 -0.00067 -0.00223 -0.00178 -0.00402 3.17535 R15 3.56666 0.00009 0.00358 0.00129 0.00486 3.57152 R16 2.74178 0.00109 0.00170 0.00270 0.00441 2.74619 R17 2.07569 0.00002 0.00000 -0.00014 -0.00015 2.07554 R18 2.06474 0.00000 0.00022 -0.00021 0.00001 2.06475 R19 2.07327 0.00023 0.00056 0.00030 0.00086 2.07413 R20 2.06751 0.00011 0.00052 0.00008 0.00060 2.06811 A1 2.08652 -0.00030 -0.00115 -0.00091 -0.00206 2.08446 A2 2.06084 0.00035 0.00254 0.00196 0.00448 2.06532 A3 2.13548 -0.00005 -0.00132 -0.00108 -0.00238 2.13310 A4 2.09278 0.00015 0.00025 0.00064 0.00089 2.09367 A5 2.03752 -0.00011 0.00014 -0.00084 -0.00071 2.03681 A6 2.14990 -0.00004 -0.00073 0.00020 -0.00051 2.14939 A7 2.08820 -0.00010 -0.00010 -0.00046 -0.00056 2.08765 A8 2.09921 0.00022 0.00086 0.00067 0.00153 2.10074 A9 2.09565 -0.00012 -0.00078 -0.00019 -0.00096 2.09469 A10 2.09854 0.00011 0.00036 0.00027 0.00063 2.09917 A11 2.08817 -0.00005 -0.00008 -0.00020 -0.00027 2.08790 A12 2.09644 -0.00006 -0.00027 -0.00008 -0.00035 2.09609 A13 2.09324 -0.00013 -0.00019 -0.00060 -0.00079 2.09244 A14 2.09307 0.00008 0.00000 0.00028 0.00028 2.09335 A15 2.09674 0.00006 0.00018 0.00035 0.00053 2.09726 A16 2.09550 -0.00004 -0.00018 0.00005 -0.00013 2.09536 A17 2.09112 0.00004 -0.00004 -0.00001 -0.00005 2.09107 A18 2.09657 0.00000 0.00022 -0.00004 0.00018 2.09674 A19 1.94289 -0.00031 -0.00114 -0.00486 -0.00598 1.93691 A20 1.79222 0.00020 0.00378 -0.00341 0.00041 1.79263 A21 1.69721 0.00017 0.00180 -0.00086 0.00086 1.69807 A22 2.05235 -0.00005 -0.00603 -0.00155 -0.00761 2.04474 A23 1.89594 -0.00028 -0.00375 -0.00147 -0.00517 1.89077 A24 1.96935 0.00022 0.00236 0.00072 0.00304 1.97238 A25 1.95978 -0.00009 0.00227 -0.00078 0.00150 1.96127 A26 1.90374 0.00000 -0.00300 0.00035 -0.00265 1.90108 A27 1.84183 0.00018 0.00150 0.00095 0.00244 1.84427 A28 1.88833 -0.00003 0.00041 0.00028 0.00069 1.88901 A29 2.02221 -0.00035 -0.00132 0.00077 -0.00061 2.02161 A30 1.96110 -0.00020 0.00077 0.00019 0.00099 1.96209 A31 1.97251 0.00021 -0.00053 -0.00163 -0.00213 1.97038 A32 1.74579 0.00063 0.00205 0.00368 0.00576 1.75156 A33 1.85393 -0.00001 0.00190 -0.00221 -0.00029 1.85364 A34 1.89069 -0.00023 -0.00278 -0.00039 -0.00318 1.88751 D1 0.01980 -0.00003 0.00023 -0.00155 -0.00132 0.01848 D2 -3.04140 -0.00005 0.00454 -0.00152 0.00301 -3.03839 D3 -3.09413 0.00001 -0.00258 -0.00016 -0.00275 -3.09688 D4 0.12785 0.00000 0.00173 -0.00013 0.00159 0.12944 D5 3.12517 0.00004 -0.00011 0.00103 0.00093 3.12610 D6 -0.03284 0.00005 -0.00113 0.00257 0.00145 -0.03140 D7 -0.04531 0.00000 0.00289 -0.00037 0.00252 -0.04279 D8 3.07986 0.00001 0.00187 0.00117 0.00304 3.08290 D9 -0.78821 -0.00018 0.00814 0.00476 0.01289 -0.77533 D10 1.20359 0.00026 0.01049 0.01019 0.02067 1.22426 D11 -2.93334 -0.00004 0.00702 0.00857 0.01559 -2.91775 D12 2.38186 -0.00012 0.00524 0.00619 0.01141 2.39327 D13 -1.90953 0.00031 0.00760 0.01161 0.01920 -1.89033 D14 0.23673 0.00001 0.00412 0.01000 0.01412 0.25085 D15 0.00983 -0.00002 0.00114 -0.00108 0.00007 0.00990 D16 -3.12285 -0.00003 -0.00077 0.00009 -0.00069 -3.12354 D17 3.06563 0.00000 -0.00342 -0.00116 -0.00457 3.06107 D18 -0.06705 -0.00001 -0.00534 0.00001 -0.00532 -0.07237 D19 0.89298 0.00005 0.00088 -0.00026 0.00062 0.89360 D20 -1.22019 0.00010 0.00574 -0.00015 0.00560 -1.21459 D21 2.92329 0.00005 0.00170 -0.00047 0.00124 2.92453 D22 -2.16534 0.00002 0.00530 -0.00025 0.00504 -2.16031 D23 2.00467 0.00007 0.01016 -0.00014 0.01002 2.01469 D24 -0.13504 0.00002 0.00612 -0.00046 0.00566 -0.12938 D25 0.01626 -0.00003 0.00066 -0.00097 -0.00032 0.01595 D26 -3.12922 -0.00002 0.00002 -0.00101 -0.00099 -3.13021 D27 3.14137 -0.00001 -0.00036 0.00057 0.00021 3.14157 D28 -0.00412 -0.00001 -0.00100 0.00053 -0.00046 -0.00458 D29 -0.02658 0.00004 -0.00164 0.00269 0.00105 -0.02553 D30 3.13327 0.00002 -0.00062 0.00095 0.00034 3.13361 D31 3.10607 0.00005 0.00028 0.00151 0.00180 3.10787 D32 -0.01727 0.00002 0.00131 -0.00022 0.00110 -0.01617 D33 0.01356 -0.00002 0.00074 -0.00166 -0.00092 0.01265 D34 -3.12412 -0.00002 0.00138 -0.00162 -0.00024 -3.12437 D35 3.13686 0.00001 -0.00029 0.00008 -0.00021 3.13665 D36 -0.00083 0.00001 0.00035 0.00012 0.00047 -0.00036 D37 -1.29951 -0.00020 0.01343 0.01476 0.02822 -1.27129 D38 0.56265 0.00002 0.01810 0.00940 0.02756 0.59021 D39 2.40346 -0.00030 -0.01651 -0.01562 -0.03213 2.37134 D40 0.29155 -0.00029 -0.01823 -0.01870 -0.03692 0.25463 D41 -1.67340 -0.00029 -0.01658 -0.01902 -0.03562 -1.70902 D42 0.41648 -0.00007 -0.01676 -0.00943 -0.02620 0.39029 D43 -1.69543 -0.00006 -0.01849 -0.01252 -0.03099 -1.72642 D44 2.62280 -0.00006 -0.01683 -0.01284 -0.02968 2.59312 D45 -1.27236 -0.00012 -0.01257 -0.00696 -0.01949 -1.29185 D46 0.88070 -0.00003 -0.01395 -0.00678 -0.02069 0.86001 D47 2.90595 0.00003 -0.01412 -0.00579 -0.01990 2.88605 Item Value Threshold Converged? Maximum Force 0.001944 0.000450 NO RMS Force 0.000276 0.000300 YES Maximum Displacement 0.060180 0.001800 NO RMS Displacement 0.011317 0.001200 NO Predicted change in Energy=-3.089553D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.664545 -0.685553 0.225091 2 6 0 -0.887886 0.703766 0.237661 3 1 0 -1.567200 -2.625497 -0.020819 4 6 0 -1.738894 -1.551925 0.003937 5 6 0 -2.176832 1.203768 0.052448 6 6 0 -3.250394 0.330796 -0.133938 7 6 0 -3.029103 -1.047033 -0.165592 8 1 0 -2.340733 2.278896 0.046296 9 1 0 -4.253201 0.725920 -0.270276 10 1 0 -3.859264 -1.729249 -0.326395 11 16 0 2.110043 -0.266162 -0.411146 12 8 0 3.137608 -0.100639 0.656758 13 8 0 1.279309 1.170513 -0.674458 14 6 0 0.327459 1.582415 0.343468 15 1 0 0.812323 1.527843 1.327470 16 1 0 0.102849 2.630313 0.130690 17 6 0 0.722747 -1.184601 0.485436 18 1 0 1.031316 -1.038436 1.528562 19 1 0 0.847764 -2.243339 0.238165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407212 0.000000 3 H 2.153750 3.407678 0.000000 4 C 1.397760 2.422185 1.087497 0.000000 5 C 2.426180 1.394880 3.878181 2.790696 0.000000 6 C 2.801514 2.420462 3.403763 2.418321 1.396192 7 C 2.423724 2.795124 2.156309 1.395814 2.416611 8 H 3.410210 2.151377 4.965474 3.878040 1.087568 9 H 3.887942 3.403504 4.302188 3.403749 2.154947 10 H 3.405829 3.881599 2.479958 2.153261 3.402453 11 S 2.877330 3.217031 4.386449 4.079190 4.555537 12 O 3.871024 4.126416 5.382307 5.129588 5.505447 13 O 2.834208 2.397196 4.789525 4.120853 3.531913 14 C 2.478258 1.503423 4.629142 3.769506 2.549419 15 H 2.880191 2.181168 4.972951 4.212530 3.265847 16 H 3.404816 2.169005 5.516843 4.571563 2.690372 17 C 1.497133 2.494285 2.752514 2.535043 3.781447 18 H 2.167835 2.895691 3.416377 3.203470 4.183134 19 H 2.171163 3.420221 2.458693 2.687697 4.589686 6 7 8 9 10 6 C 0.000000 7 C 1.395845 0.000000 8 H 2.157560 3.403022 0.000000 9 H 1.086431 2.157020 2.483846 0.000000 10 H 2.156745 1.086483 4.302333 2.487205 0.000000 11 S 5.400693 5.203929 5.147425 6.441657 6.146579 12 O 6.451194 6.292872 6.003921 7.494441 7.250874 13 O 4.638479 4.872255 3.853920 5.565042 5.910558 14 C 3.820405 4.294140 2.773561 4.700288 5.380007 15 H 4.480435 4.859606 3.485290 5.371722 5.930231 16 H 4.074560 4.839398 2.470163 4.771022 5.908726 17 C 4.297196 3.810399 4.644735 5.383423 4.685140 18 H 4.792885 4.399686 4.957068 5.854476 5.275971 19 H 4.853816 4.077287 5.536600 5.924091 4.768556 11 12 13 14 15 11 S 0.000000 12 O 1.491210 0.000000 13 O 1.680324 2.615577 0.000000 14 C 2.676619 3.290556 1.453223 0.000000 15 H 2.815194 2.916978 2.086499 1.098331 0.000000 16 H 3.565387 4.116383 2.040426 1.092618 1.775127 17 C 1.889969 2.652523 2.683595 2.798711 2.841548 18 H 2.350006 2.464948 3.129578 2.961203 2.583444 19 H 2.433964 3.163822 3.559986 3.862409 3.925513 16 17 18 19 16 H 0.000000 17 C 3.881197 0.000000 18 H 4.034330 1.097584 0.000000 19 H 4.931423 1.094394 1.774995 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 -0.639057 -0.667676 0.183279 2 6 0 -0.805916 0.727657 0.257090 3 1 0 -1.623392 -2.558410 -0.124698 4 6 0 -1.751178 -1.480853 -0.052651 5 6 0 -2.076679 1.285585 0.117209 6 6 0 -3.187673 0.464336 -0.084273 7 6 0 -3.022732 -0.918649 -0.176639 8 1 0 -2.197157 2.365678 0.158295 9 1 0 -4.175952 0.904192 -0.185099 10 1 0 -3.882419 -1.560161 -0.349393 11 16 0 2.138661 -0.332247 -0.488134 12 8 0 3.190553 -0.252256 0.565826 13 8 0 1.362090 1.145925 -0.676371 14 6 0 0.445546 1.552326 0.375600 15 1 0 0.944919 1.437571 1.347088 16 1 0 0.259713 2.616263 0.210314 17 6 0 0.731307 -1.231681 0.396373 18 1 0 1.063684 -1.141521 1.438529 19 1 0 0.809176 -2.283291 0.103540 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4787446 0.6715413 0.5632105 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 699.4011244892 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.12D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\product_xyl_B3LYPopt_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000373 0.000053 0.000596 Ang= 0.08 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.249780708 A.U. after 11 cycles NFock= 11 Conv=0.97D-08 -V/T= 2.0066 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 -0.000306765 0.000431580 -0.000085450 2 6 0.000118723 -0.000289587 -0.000150963 3 1 0.000005346 0.000018543 -0.000004733 4 6 -0.000173065 0.000003849 0.000105308 5 6 -0.000190132 -0.000039345 0.000031281 6 6 0.000019816 0.000087000 0.000035461 7 6 0.000032138 -0.000071364 0.000000195 8 1 0.000033947 -0.000017564 -0.000007051 9 1 0.000010960 -0.000013688 -0.000013548 10 1 -0.000003215 0.000009137 0.000010368 11 16 -0.000384306 0.000295635 0.001107975 12 8 0.000091385 -0.000024517 -0.000478448 13 8 0.000486107 -0.000216041 -0.000408105 14 6 -0.000189283 0.000041067 0.000323918 15 1 -0.000006770 -0.000004279 -0.000064607 16 1 -0.000016174 -0.000097104 -0.000041196 17 6 0.000609455 -0.000046491 -0.000132711 18 1 -0.000073535 -0.000060430 -0.000105247 19 1 -0.000064633 -0.000006399 -0.000122445 ------------------------------------------------------------------- Cartesian Forces: Max 0.001107975 RMS 0.000238592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000511649 RMS 0.000119453 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -3.75D-05 DEPred=-3.09D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 1.05D-01 DXNew= 1.1736D+00 3.1574D-01 Trust test= 1.21D+00 RLast= 1.05D-01 DXMaxT set to 6.98D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00301 0.01201 0.01393 0.01661 0.01847 Eigenvalues --- 0.02080 0.02103 0.02113 0.02115 0.02125 Eigenvalues --- 0.02127 0.04019 0.06311 0.06801 0.07683 Eigenvalues --- 0.07908 0.10111 0.11270 0.11751 0.12283 Eigenvalues --- 0.13560 0.15998 0.15999 0.16012 0.16083 Eigenvalues --- 0.18595 0.21900 0.22008 0.22744 0.23603 Eigenvalues --- 0.24312 0.24913 0.31300 0.32444 0.32778 Eigenvalues --- 0.32935 0.33042 0.33774 0.34886 0.34905 Eigenvalues --- 0.34991 0.35037 0.35775 0.38563 0.40511 Eigenvalues --- 0.41570 0.44839 0.45440 0.45950 0.46802 Eigenvalues --- 0.83761 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-3.77140840D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.89839 0.48765 -0.53413 0.14808 Iteration 1 RMS(Cart)= 0.00367618 RMS(Int)= 0.00004404 Iteration 2 RMS(Cart)= 0.00001217 RMS(Int)= 0.00004282 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004282 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65925 -0.00030 -0.00008 -0.00054 -0.00065 2.65860 R2 2.64138 0.00011 0.00035 0.00005 0.00041 2.64179 R3 2.82917 0.00037 0.00010 0.00108 0.00116 2.83033 R4 2.63594 0.00012 -0.00011 0.00040 0.00029 2.63623 R5 2.84106 0.00008 0.00038 -0.00043 -0.00005 2.84101 R6 2.05507 -0.00002 0.00006 -0.00007 -0.00002 2.05505 R7 2.63771 -0.00005 -0.00032 0.00015 -0.00018 2.63753 R8 2.63842 -0.00007 -0.00007 -0.00013 -0.00021 2.63821 R9 2.05521 -0.00002 -0.00001 -0.00005 -0.00006 2.05515 R10 2.63776 0.00001 0.00008 -0.00007 0.00000 2.63777 R11 2.05306 -0.00001 -0.00003 0.00000 -0.00003 2.05303 R12 2.05315 0.00000 0.00000 -0.00001 0.00000 2.05315 R13 2.81798 -0.00028 -0.00112 0.00010 -0.00102 2.81695 R14 3.17535 -0.00028 -0.00038 -0.00097 -0.00132 3.17403 R15 3.57152 -0.00026 -0.00087 -0.00021 -0.00109 3.57043 R16 2.74619 0.00029 0.00011 0.00103 0.00118 2.74738 R17 2.07554 -0.00006 0.00000 -0.00017 -0.00017 2.07538 R18 2.06475 -0.00008 -0.00001 -0.00019 -0.00021 2.06454 R19 2.07413 -0.00013 0.00022 -0.00038 -0.00016 2.07398 R20 2.06811 0.00003 0.00030 -0.00007 0.00023 2.06833 A1 2.08446 0.00000 -0.00042 -0.00012 -0.00054 2.08392 A2 2.06532 -0.00006 0.00088 0.00053 0.00144 2.06676 A3 2.13310 0.00006 -0.00045 -0.00046 -0.00093 2.13216 A4 2.09367 -0.00001 0.00013 0.00001 0.00013 2.09380 A5 2.03681 0.00001 0.00050 0.00008 0.00065 2.03747 A6 2.14939 0.00000 -0.00065 0.00007 -0.00062 2.14877 A7 2.08765 -0.00002 -0.00006 -0.00023 -0.00030 2.08735 A8 2.10074 0.00003 0.00036 0.00018 0.00055 2.10129 A9 2.09469 -0.00001 -0.00031 0.00006 -0.00025 2.09444 A10 2.09917 0.00004 0.00013 0.00020 0.00034 2.09951 A11 2.08790 -0.00005 -0.00012 -0.00024 -0.00036 2.08754 A12 2.09609 0.00001 0.00000 0.00003 0.00002 2.09611 A13 2.09244 -0.00003 -0.00009 -0.00022 -0.00031 2.09213 A14 2.09335 0.00003 -0.00001 0.00019 0.00019 2.09353 A15 2.09726 0.00000 0.00008 0.00004 0.00013 2.09739 A16 2.09536 -0.00004 -0.00014 -0.00001 -0.00015 2.09521 A17 2.09107 0.00003 -0.00003 0.00012 0.00008 2.09116 A18 2.09674 0.00001 0.00017 -0.00011 0.00006 2.09681 A19 1.93691 0.00012 -0.00048 0.00096 0.00043 1.93734 A20 1.79263 0.00049 0.00336 0.00036 0.00374 1.79638 A21 1.69807 0.00013 0.00121 0.00040 0.00182 1.69989 A22 2.04474 -0.00020 0.00019 -0.00158 -0.00115 2.04359 A23 1.89077 0.00007 0.00018 0.00037 0.00071 1.89148 A24 1.97238 0.00004 0.00048 -0.00022 0.00024 1.97262 A25 1.96127 -0.00008 0.00034 -0.00073 -0.00044 1.96083 A26 1.90108 -0.00006 -0.00119 0.00053 -0.00069 1.90040 A27 1.84427 0.00000 0.00013 -0.00025 -0.00020 1.84407 A28 1.88901 0.00004 -0.00002 0.00033 0.00033 1.88934 A29 2.02161 0.00005 -0.00058 0.00109 0.00056 2.02217 A30 1.96209 -0.00006 0.00011 -0.00019 -0.00005 1.96204 A31 1.97038 -0.00004 -0.00066 -0.00077 -0.00144 1.96895 A32 1.75156 -0.00003 0.00306 -0.00096 0.00210 1.75366 A33 1.85364 0.00004 0.00013 -0.00058 -0.00047 1.85317 A34 1.88751 0.00004 -0.00186 0.00146 -0.00041 1.88710 D1 0.01848 -0.00001 -0.00011 -0.00057 -0.00068 0.01780 D2 -3.03839 -0.00002 -0.00029 -0.00251 -0.00280 -3.04118 D3 -3.09688 0.00001 -0.00090 0.00129 0.00040 -3.09648 D4 0.12944 0.00000 -0.00108 -0.00065 -0.00172 0.12772 D5 3.12610 0.00001 0.00020 0.00039 0.00060 3.12669 D6 -0.03140 0.00000 -0.00033 0.00117 0.00084 -0.03056 D7 -0.04279 -0.00002 0.00105 -0.00153 -0.00049 -0.04328 D8 3.08290 -0.00002 0.00052 -0.00075 -0.00024 3.08266 D9 -0.77533 0.00011 0.00199 0.00444 0.00640 -0.76892 D10 1.22426 0.00006 0.00568 0.00379 0.00948 1.23374 D11 -2.91775 0.00004 0.00282 0.00500 0.00781 -2.90993 D12 2.39327 0.00013 0.00118 0.00635 0.00750 2.40078 D13 -1.89033 0.00008 0.00487 0.00570 0.01059 -1.87974 D14 0.25085 0.00006 0.00201 0.00691 0.00891 0.25977 D15 0.00990 0.00001 0.00063 -0.00070 -0.00008 0.00981 D16 -3.12354 0.00001 -0.00050 0.00018 -0.00033 -3.12387 D17 3.06107 0.00002 0.00086 0.00137 0.00224 3.06331 D18 -0.07237 0.00002 -0.00027 0.00225 0.00200 -0.07037 D19 0.89360 -0.00002 -0.00073 -0.00051 -0.00118 0.89242 D20 -1.21459 -0.00002 0.00033 -0.00129 -0.00097 -1.21556 D21 2.92453 -0.00003 -0.00028 -0.00101 -0.00124 2.92329 D22 -2.16031 -0.00003 -0.00094 -0.00251 -0.00342 -2.16373 D23 2.01469 -0.00003 0.00012 -0.00330 -0.00320 2.01148 D24 -0.12938 -0.00004 -0.00049 -0.00301 -0.00348 -0.13286 D25 0.01595 0.00000 0.00025 -0.00050 -0.00025 0.01569 D26 -3.13021 0.00000 -0.00009 -0.00011 -0.00021 -3.13042 D27 3.14157 0.00000 -0.00028 0.00028 -0.00001 3.14157 D28 -0.00458 0.00000 -0.00062 0.00066 0.00004 -0.00455 D29 -0.02553 0.00000 -0.00071 0.00138 0.00067 -0.02486 D30 3.13361 0.00000 -0.00005 0.00047 0.00042 3.13403 D31 3.10787 0.00000 0.00041 0.00050 0.00092 3.10879 D32 -0.01617 0.00000 0.00107 -0.00041 0.00066 -0.01551 D33 0.01265 0.00000 0.00027 -0.00078 -0.00051 0.01214 D34 -3.12437 -0.00001 0.00062 -0.00117 -0.00055 -3.12492 D35 3.13665 -0.00001 -0.00039 0.00013 -0.00025 3.13640 D36 -0.00036 -0.00001 -0.00004 -0.00025 -0.00030 -0.00066 D37 -1.27129 -0.00051 -0.00555 0.00394 -0.00159 -1.27287 D38 0.59021 0.00011 -0.00143 0.00475 0.00344 0.59365 D39 2.37134 0.00006 0.00004 -0.00504 -0.00497 2.36636 D40 0.25463 0.00013 -0.00194 -0.00471 -0.00663 0.24800 D41 -1.70902 0.00008 -0.00111 -0.00574 -0.00685 -1.71587 D42 0.39029 -0.00023 -0.00064 -0.00625 -0.00687 0.38341 D43 -1.72642 -0.00016 -0.00262 -0.00592 -0.00853 -1.73495 D44 2.59312 -0.00021 -0.00180 -0.00695 -0.00875 2.58437 D45 -1.29185 -0.00008 0.00267 -0.00250 0.00014 -1.29171 D46 0.86001 -0.00002 0.00264 -0.00220 0.00045 0.86046 D47 2.88605 -0.00001 0.00212 -0.00169 0.00040 2.88645 Item Value Threshold Converged? Maximum Force 0.000512 0.000450 NO RMS Force 0.000119 0.000300 YES Maximum Displacement 0.019452 0.001800 NO RMS Displacement 0.003676 0.001200 NO Predicted change in Energy=-7.029148D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.664006 -0.685285 0.223739 2 6 0 -0.887389 0.703687 0.235471 3 1 0 -1.567911 -2.625127 -0.018395 4 6 0 -1.739306 -1.551490 0.005206 5 6 0 -2.176663 1.203671 0.051329 6 6 0 -3.250676 0.331056 -0.133284 7 6 0 -3.029627 -1.046846 -0.163445 8 1 0 -2.340174 2.278827 0.044909 9 1 0 -4.253488 0.726291 -0.269153 10 1 0 -3.860041 -1.729198 -0.322346 11 16 0 2.112381 -0.264173 -0.405650 12 8 0 3.138232 -0.096254 0.662771 13 8 0 1.282070 1.171024 -0.673850 14 6 0 0.327205 1.583242 0.342016 15 1 0 0.810739 1.530417 1.326668 16 1 0 0.101859 2.630459 0.127232 17 6 0 0.723392 -1.186281 0.483297 18 1 0 1.029378 -1.048730 1.528266 19 1 0 0.847391 -2.243496 0.228579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406870 0.000000 3 H 2.153755 3.407134 0.000000 4 C 1.397976 2.421696 1.087488 0.000000 5 C 2.426111 1.395034 3.877517 2.790040 0.000000 6 C 2.802013 2.420736 3.403515 2.418139 1.396082 7 C 2.424211 2.795118 2.156067 1.395721 2.416299 8 H 3.409910 2.151271 4.964793 3.877364 1.087537 9 H 3.888428 3.403789 4.302000 3.403626 2.154949 10 H 3.406259 3.881591 2.479705 2.153227 3.402222 11 S 2.877811 3.216584 4.389604 4.081848 4.556237 12 O 3.872561 4.126514 5.385812 5.132298 5.505614 13 O 2.835271 2.398295 4.791949 4.123338 3.534089 14 C 2.478448 1.503398 4.629442 3.769676 2.549104 15 H 2.881087 2.181245 4.973501 4.212736 3.264632 16 H 3.404412 2.168588 5.516387 4.570938 2.689451 17 C 1.497745 2.495599 2.751735 2.535120 3.782696 18 H 2.168279 2.901083 3.409267 3.199702 4.187285 19 H 2.170798 3.419854 2.457707 2.686963 4.589040 6 7 8 9 10 6 C 0.000000 7 C 1.395846 0.000000 8 H 2.157448 3.402772 0.000000 9 H 1.086418 2.157087 2.483903 0.000000 10 H 2.156783 1.086481 4.302224 2.487379 0.000000 11 S 5.402857 5.206870 5.147340 6.443908 6.150046 12 O 6.452476 6.295137 6.002975 7.495505 7.253468 13 O 4.641503 4.875468 3.855451 5.568122 5.914064 14 C 3.820355 4.294319 2.772549 4.700069 5.380210 15 H 4.479400 4.859128 3.482999 5.370258 5.929631 16 H 4.073649 4.838726 2.468593 4.769909 5.908077 17 C 4.298337 3.810888 4.645923 5.384557 4.685262 18 H 4.794103 4.397433 4.962547 5.855775 5.272023 19 H 4.853186 4.076386 5.535858 5.923372 4.767383 11 12 13 14 15 11 S 0.000000 12 O 1.490668 0.000000 13 O 1.679624 2.614935 0.000000 14 C 2.675594 3.290207 1.453848 0.000000 15 H 2.813494 2.916169 2.086477 1.098241 0.000000 16 H 3.564415 4.115984 2.040731 1.092509 1.775176 17 C 1.889392 2.655527 2.684771 2.801282 2.845935 18 H 2.351267 2.470538 3.136953 2.971113 2.596236 19 H 2.433140 3.169720 3.558408 3.863597 3.930593 16 17 18 19 16 H 0.000000 17 C 3.883373 0.000000 18 H 4.044702 1.097501 0.000000 19 H 4.931686 1.094514 1.774760 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 -0.639518 -0.667847 0.180488 2 6 0 -0.805637 0.727200 0.254846 3 1 0 -1.626263 -2.557768 -0.124790 4 6 0 -1.753133 -1.480106 -0.052822 5 6 0 -2.076496 1.285900 0.117388 6 6 0 -3.188474 0.465741 -0.082332 7 6 0 -3.024566 -0.917374 -0.174589 8 1 0 -2.195972 2.366042 0.159274 9 1 0 -4.176570 0.906321 -0.181632 10 1 0 -3.884940 -1.558464 -0.345474 11 16 0 2.139936 -0.331959 -0.485554 12 8 0 3.190955 -0.251077 0.568443 13 8 0 1.364323 1.145525 -0.676870 14 6 0 0.445653 1.551979 0.374089 15 1 0 0.944352 1.437824 1.345893 16 1 0 0.259493 2.615604 0.207890 17 6 0 0.730689 -1.234711 0.391295 18 1 0 1.060897 -1.154269 1.434847 19 1 0 0.806702 -2.284214 0.090085 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4799800 0.6711430 0.5628164 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 699.3478677444 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.12D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\product_xyl_B3LYPopt_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000208 0.000055 0.000142 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=151355679. 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(RB3LYP) = -858.249788702 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0066 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 -0.000329330 0.000203842 -0.000063955 2 6 0.000153396 -0.000135828 -0.000069171 3 1 0.000005204 0.000002600 -0.000015153 4 6 -0.000018184 -0.000056685 0.000065087 5 6 -0.000122205 -0.000002018 0.000024035 6 6 0.000045191 0.000077937 0.000047373 7 6 0.000040771 -0.000053845 0.000003355 8 1 0.000023190 0.000004509 -0.000020122 9 1 0.000008242 -0.000004098 -0.000004672 10 1 0.000006133 0.000001344 0.000007377 11 16 -0.000186424 -0.000042729 -0.000102385 12 8 0.000078927 -0.000008027 0.000172734 13 8 0.000026815 -0.000117607 0.000011563 14 6 -0.000029628 0.000058087 0.000076710 15 1 -0.000020652 -0.000010671 -0.000018910 16 1 -0.000001892 -0.000024208 -0.000024906 17 6 0.000399143 0.000029574 0.000045747 18 1 -0.000066843 0.000020143 -0.000026206 19 1 -0.000011853 0.000057680 -0.000108502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399143 RMS 0.000096766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000189916 RMS 0.000048307 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -7.99D-06 DEPred=-7.03D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 2.95D-02 DXNew= 1.1736D+00 8.8445D-02 Trust test= 1.14D+00 RLast= 2.95D-02 DXMaxT set to 6.98D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00256 0.00953 0.01363 0.01655 0.01858 Eigenvalues --- 0.02080 0.02105 0.02114 0.02116 0.02127 Eigenvalues --- 0.02138 0.04068 0.06465 0.06842 0.07672 Eigenvalues --- 0.08043 0.10069 0.11329 0.11774 0.12730 Eigenvalues --- 0.15996 0.15998 0.16005 0.16071 0.17470 Eigenvalues --- 0.18865 0.22001 0.22177 0.23252 0.23471 Eigenvalues --- 0.24526 0.25281 0.31577 0.32485 0.32773 Eigenvalues --- 0.32935 0.33132 0.33471 0.34886 0.34908 Eigenvalues --- 0.34990 0.35033 0.35859 0.37745 0.40261 Eigenvalues --- 0.41616 0.44419 0.45398 0.45917 0.46948 Eigenvalues --- 0.86394 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-5.79121462D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.47332 -0.31308 -0.36314 0.26145 -0.05855 Iteration 1 RMS(Cart)= 0.00414268 RMS(Int)= 0.00002085 Iteration 2 RMS(Cart)= 0.00001338 RMS(Int)= 0.00001777 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001777 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65860 -0.00015 -0.00037 -0.00004 -0.00040 2.65820 R2 2.64179 -0.00001 0.00013 0.00003 0.00016 2.64195 R3 2.83033 0.00019 0.00053 0.00044 0.00098 2.83131 R4 2.63623 0.00004 0.00020 -0.00002 0.00018 2.63641 R5 2.84101 -0.00002 -0.00029 0.00011 -0.00017 2.84084 R6 2.05505 0.00000 -0.00002 0.00002 -0.00001 2.05505 R7 2.63753 -0.00004 0.00003 -0.00021 -0.00017 2.63736 R8 2.63821 -0.00005 -0.00009 -0.00011 -0.00020 2.63802 R9 2.05515 0.00000 -0.00003 0.00002 -0.00001 2.05514 R10 2.63777 0.00006 -0.00004 0.00015 0.00012 2.63789 R11 2.05303 -0.00001 0.00000 -0.00003 -0.00003 2.05300 R12 2.05315 -0.00001 0.00000 -0.00001 -0.00001 2.05314 R13 2.81695 0.00018 -0.00035 0.00026 -0.00009 2.81686 R14 3.17403 -0.00006 -0.00080 -0.00020 -0.00102 3.17301 R15 3.57043 -0.00018 0.00002 -0.00072 -0.00069 3.56974 R16 2.74738 0.00003 0.00092 -0.00024 0.00067 2.74805 R17 2.07538 -0.00003 -0.00010 -0.00005 -0.00014 2.07523 R18 2.06454 -0.00002 -0.00011 0.00004 -0.00007 2.06447 R19 2.07398 -0.00004 -0.00009 -0.00004 -0.00012 2.07385 R20 2.06833 -0.00003 0.00004 -0.00007 -0.00003 2.06830 A1 2.08392 0.00008 -0.00028 0.00030 0.00003 2.08395 A2 2.06676 -0.00007 0.00073 0.00013 0.00084 2.06760 A3 2.13216 -0.00001 -0.00048 -0.00045 -0.00091 2.13125 A4 2.09380 -0.00002 0.00011 -0.00016 -0.00005 2.09376 A5 2.03747 0.00000 0.00005 0.00053 0.00055 2.03802 A6 2.14877 0.00001 -0.00009 -0.00032 -0.00039 2.14837 A7 2.08735 0.00002 -0.00018 0.00017 -0.00002 2.08733 A8 2.10129 -0.00005 0.00026 -0.00021 0.00004 2.10133 A9 2.09444 0.00003 -0.00007 0.00004 -0.00003 2.09442 A10 2.09951 -0.00002 0.00017 -0.00010 0.00006 2.09957 A11 2.08754 -0.00001 -0.00016 -0.00007 -0.00023 2.08731 A12 2.09611 0.00003 -0.00001 0.00017 0.00017 2.09628 A13 2.09213 0.00001 -0.00020 0.00017 -0.00004 2.09210 A14 2.09353 0.00000 0.00013 -0.00009 0.00003 2.09356 A15 2.09739 -0.00001 0.00009 -0.00009 0.00000 2.09739 A16 2.09521 -0.00001 -0.00003 -0.00004 -0.00006 2.09515 A17 2.09116 0.00000 0.00005 -0.00005 0.00000 2.09116 A18 2.09681 0.00001 -0.00002 0.00008 0.00006 2.09687 A19 1.93734 0.00003 -0.00031 0.00021 -0.00007 1.93727 A20 1.79638 -0.00009 0.00041 -0.00029 0.00011 1.79649 A21 1.69989 -0.00004 0.00042 -0.00004 0.00029 1.70018 A22 2.04359 0.00001 -0.00098 -0.00007 -0.00115 2.04244 A23 1.89148 0.00006 -0.00001 -0.00011 -0.00019 1.89129 A24 1.97262 -0.00003 0.00012 0.00008 0.00021 1.97284 A25 1.96083 -0.00002 -0.00035 0.00039 0.00006 1.96089 A26 1.90040 -0.00004 0.00000 -0.00063 -0.00062 1.89978 A27 1.84407 0.00000 0.00003 0.00005 0.00010 1.84417 A28 1.88934 0.00002 0.00021 0.00018 0.00039 1.88973 A29 2.02217 0.00011 0.00050 0.00084 0.00130 2.02347 A30 1.96204 -0.00007 -0.00001 -0.00058 -0.00060 1.96144 A31 1.96895 -0.00003 -0.00070 -0.00033 -0.00102 1.96793 A32 1.75366 0.00000 0.00059 0.00010 0.00069 1.75434 A33 1.85317 -0.00006 -0.00049 -0.00022 -0.00069 1.85247 A34 1.88710 0.00006 0.00025 0.00024 0.00049 1.88759 D1 0.01780 -0.00001 -0.00048 0.00013 -0.00035 0.01745 D2 -3.04118 -0.00003 -0.00130 -0.00055 -0.00185 -3.04304 D3 -3.09648 -0.00001 0.00037 0.00080 0.00117 -3.09531 D4 0.12772 -0.00003 -0.00045 0.00012 -0.00033 0.12739 D5 3.12669 0.00000 0.00035 -0.00023 0.00012 3.12681 D6 -0.03056 0.00000 0.00080 -0.00082 -0.00002 -0.03058 D7 -0.04328 -0.00001 -0.00052 -0.00092 -0.00143 -0.04471 D8 3.08266 -0.00001 -0.00007 -0.00151 -0.00157 3.08109 D9 -0.76892 0.00001 0.00327 0.00245 0.00573 -0.76320 D10 1.23374 0.00003 0.00435 0.00272 0.00707 1.24081 D11 -2.90993 0.00004 0.00414 0.00234 0.00648 -2.90345 D12 2.40078 0.00002 0.00414 0.00313 0.00727 2.40805 D13 -1.87974 0.00004 0.00522 0.00340 0.00861 -1.87113 D14 0.25977 0.00004 0.00501 0.00302 0.00803 0.26780 D15 0.00981 0.00002 -0.00034 0.00092 0.00058 0.01039 D16 -3.12387 0.00001 -0.00001 0.00025 0.00024 -3.12363 D17 3.06331 0.00004 0.00055 0.00169 0.00223 3.06554 D18 -0.07037 0.00003 0.00088 0.00102 0.00189 -0.06849 D19 0.89242 -0.00004 -0.00034 -0.00146 -0.00182 0.89060 D20 -1.21556 -0.00002 -0.00041 -0.00064 -0.00105 -1.21661 D21 2.92329 -0.00001 -0.00051 -0.00125 -0.00177 2.92151 D22 -2.16373 -0.00006 -0.00121 -0.00217 -0.00339 -2.16712 D23 2.01148 -0.00003 -0.00127 -0.00136 -0.00262 2.00886 D24 -0.13286 -0.00003 -0.00138 -0.00196 -0.00335 -0.13620 D25 0.01569 0.00001 -0.00030 0.00047 0.00017 0.01586 D26 -3.13042 0.00000 -0.00020 0.00043 0.00023 -3.13019 D27 3.14157 0.00001 0.00015 -0.00013 0.00002 3.14159 D28 -0.00455 0.00001 0.00025 -0.00017 0.00009 -0.00446 D29 -0.02486 -0.00001 0.00084 -0.00127 -0.00044 -0.02530 D30 3.13403 0.00000 0.00032 -0.00036 -0.00004 3.13398 D31 3.10879 0.00000 0.00051 -0.00060 -0.00009 3.10869 D32 -0.01551 0.00000 -0.00001 0.00031 0.00030 -0.01521 D33 0.01214 0.00000 -0.00052 0.00058 0.00006 0.01220 D34 -3.12492 0.00000 -0.00062 0.00062 0.00000 -3.12492 D35 3.13640 -0.00001 0.00000 -0.00033 -0.00033 3.13607 D36 -0.00066 0.00000 -0.00010 -0.00029 -0.00039 -0.00105 D37 -1.27287 0.00009 0.00326 0.00328 0.00653 -1.26634 D38 0.59365 -0.00002 0.00382 0.00300 0.00676 0.60041 D39 2.36636 -0.00001 -0.00486 -0.00339 -0.00826 2.35811 D40 0.24800 0.00002 -0.00548 -0.00317 -0.00866 0.23934 D41 -1.71587 -0.00003 -0.00584 -0.00340 -0.00923 -1.72510 D42 0.38341 -0.00001 -0.00476 -0.00353 -0.00830 0.37512 D43 -1.73495 0.00002 -0.00538 -0.00331 -0.00870 -1.74365 D44 2.58437 -0.00003 -0.00574 -0.00354 -0.00927 2.57509 D45 -1.29171 0.00001 -0.00202 -0.00077 -0.00277 -1.29449 D46 0.86046 -0.00001 -0.00188 -0.00113 -0.00301 0.85745 D47 2.88645 -0.00001 -0.00162 -0.00119 -0.00280 2.88364 Item Value Threshold Converged? Maximum Force 0.000190 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.022000 0.001800 NO RMS Displacement 0.004142 0.001200 NO Predicted change in Energy=-1.676831D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.663570 -0.685155 0.221452 2 6 0 -0.886706 0.703643 0.233125 3 1 0 -1.568206 -2.625033 -0.018198 4 6 0 -1.739437 -1.551369 0.005236 5 6 0 -2.176302 1.203729 0.050805 6 6 0 -3.250761 0.331280 -0.131197 7 6 0 -3.029959 -1.046732 -0.161126 8 1 0 -2.339442 2.278937 0.044133 9 1 0 -4.253720 0.726600 -0.265599 10 1 0 -3.860745 -1.729092 -0.318008 11 16 0 2.115613 -0.262492 -0.400217 12 8 0 3.134238 -0.090690 0.674413 13 8 0 1.283543 1.169798 -0.675052 14 6 0 0.327469 1.583636 0.339528 15 1 0 0.810589 1.532050 1.324363 16 1 0 0.102122 2.630443 0.122943 17 6 0 0.723930 -1.187693 0.480487 18 1 0 1.027243 -1.056713 1.527010 19 1 0 0.847471 -2.243355 0.219261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406658 0.000000 3 H 2.153816 3.407006 0.000000 4 C 1.398059 2.421604 1.087485 0.000000 5 C 2.425977 1.395129 3.877366 2.789892 0.000000 6 C 2.801974 2.420772 3.403461 2.418074 1.395978 7 C 2.424232 2.795135 2.155965 1.395629 2.416241 8 H 3.409668 2.151211 4.964636 3.877211 1.087534 9 H 3.888374 3.403826 4.301934 3.403545 2.154862 10 H 3.406282 3.881605 2.479584 2.153142 3.402177 11 S 2.879057 3.216902 4.392955 4.084973 4.557824 12 O 3.870646 4.122340 5.386611 5.131675 5.501476 13 O 2.834751 2.398346 4.792147 4.123827 3.535328 14 C 2.478611 1.503306 4.629735 3.769895 2.548835 15 H 2.881936 2.181254 4.974181 4.213099 3.263627 16 H 3.404288 2.168520 5.516334 4.570859 2.689225 17 C 1.498265 2.496496 2.751094 2.535015 3.783500 18 H 2.168267 2.904513 3.403476 3.196091 4.189448 19 H 2.170538 3.419410 2.457145 2.686400 4.588461 6 7 8 9 10 6 C 0.000000 7 C 1.395910 0.000000 8 H 2.157455 3.402796 0.000000 9 H 1.086402 2.157131 2.483977 0.000000 10 H 2.156875 1.086477 4.302302 2.487488 0.000000 11 S 5.405821 5.210480 5.148186 6.447079 6.154228 12 O 6.449440 6.293605 5.997796 7.492230 7.252520 13 O 4.643145 4.876825 3.856610 5.570041 5.915635 14 C 3.820171 4.294393 2.771843 4.699785 5.380303 15 H 4.478288 4.858662 3.481311 5.368794 5.929063 16 H 4.073397 4.838620 2.467996 4.769585 5.907986 17 C 4.298791 3.810934 4.646739 5.384994 4.685078 18 H 4.793484 4.394404 4.965889 5.855102 5.267695 19 H 4.852532 4.075667 5.535180 5.922658 4.766595 11 12 13 14 15 11 S 0.000000 12 O 1.490619 0.000000 13 O 1.679085 2.614375 0.000000 14 C 2.674485 3.285341 1.454205 0.000000 15 H 2.810275 2.907759 2.086282 1.098165 0.000000 16 H 3.563272 4.111253 2.041086 1.092471 1.775331 17 C 1.889026 2.655298 2.684437 2.803091 2.848972 18 H 2.351497 2.469727 3.141992 2.978463 2.605705 19 H 2.432233 3.173395 3.555217 3.864031 3.933993 16 17 18 19 16 H 0.000000 17 C 3.884925 0.000000 18 H 4.052452 1.097435 0.000000 19 H 4.931402 1.094497 1.775005 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 -0.639850 -0.667936 0.176794 2 6 0 -0.804870 0.726967 0.252297 3 1 0 -1.628620 -2.557169 -0.126616 4 6 0 -1.754650 -1.479464 -0.053878 5 6 0 -2.075806 1.286536 0.118173 6 6 0 -3.188811 0.467239 -0.078619 7 6 0 -3.026020 -0.916008 -0.171849 8 1 0 -2.194259 2.366761 0.160737 9 1 0 -4.176853 0.908488 -0.175273 10 1 0 -3.887240 -1.556554 -0.340479 11 16 0 2.142235 -0.332026 -0.483611 12 8 0 3.187248 -0.248659 0.576078 13 8 0 1.365306 1.143508 -0.679849 14 6 0 0.446590 1.551398 0.371007 15 1 0 0.945683 1.437452 1.342547 16 1 0 0.260848 2.614926 0.203970 17 6 0 0.730236 -1.237268 0.385418 18 1 0 1.058455 -1.164339 1.430080 19 1 0 0.804879 -2.284729 0.076910 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4806097 0.6710252 0.5627473 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 699.3576531944 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.12D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\product_xyl_B3LYPopt_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000027 0.000089 0.000150 Ang= -0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.249791041 A.U. after 10 cycles NFock= 10 Conv=0.75D-08 -V/T= 2.0066 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 -0.000156689 0.000043202 -0.000036057 2 6 0.000075565 -0.000045136 -0.000011476 3 1 0.000008459 0.000001486 -0.000015156 4 6 0.000041196 -0.000037548 0.000048307 5 6 -0.000058197 0.000006218 0.000046114 6 6 0.000024271 0.000033660 -0.000013433 7 6 0.000007092 -0.000009102 0.000004284 8 1 0.000003215 0.000004744 -0.000012971 9 1 -0.000004143 -0.000000822 0.000003635 10 1 0.000000542 0.000004906 0.000003645 11 16 -0.000226515 -0.000074948 -0.000189112 12 8 0.000162642 0.000009034 0.000225524 13 8 -0.000079823 0.000065537 0.000084309 14 6 0.000096778 -0.000029421 -0.000099959 15 1 -0.000030301 0.000004989 0.000021614 16 1 0.000003205 -0.000008500 -0.000015267 17 6 0.000179252 0.000008136 -0.000004626 18 1 -0.000025669 0.000022186 -0.000012125 19 1 -0.000020880 0.000001379 -0.000027251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226515 RMS 0.000071785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000274913 RMS 0.000036103 Search for a local minimum. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 DE= -2.34D-06 DEPred=-1.68D-06 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 3.09D-02 DXNew= 1.1736D+00 9.2772D-02 Trust test= 1.39D+00 RLast= 3.09D-02 DXMaxT set to 6.98D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00235 0.00809 0.01384 0.01654 0.01855 Eigenvalues --- 0.02077 0.02102 0.02109 0.02116 0.02125 Eigenvalues --- 0.02144 0.04075 0.06418 0.06789 0.07688 Eigenvalues --- 0.07950 0.10054 0.11309 0.11800 0.12782 Eigenvalues --- 0.15990 0.15998 0.16004 0.16093 0.17507 Eigenvalues --- 0.19251 0.21687 0.22014 0.22086 0.23535 Eigenvalues --- 0.24467 0.25052 0.31433 0.32491 0.32710 Eigenvalues --- 0.32924 0.33119 0.33257 0.34886 0.34903 Eigenvalues --- 0.34989 0.35039 0.36320 0.38957 0.39952 Eigenvalues --- 0.41599 0.44633 0.45389 0.45882 0.46894 Eigenvalues --- 0.87018 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.25023043D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.42914 -0.46378 -0.01780 0.02109 0.03135 Iteration 1 RMS(Cart)= 0.00153126 RMS(Int)= 0.00000569 Iteration 2 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000557 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000557 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65820 -0.00003 -0.00021 0.00003 -0.00018 2.65802 R2 2.64195 -0.00004 -0.00001 -0.00005 -0.00006 2.64189 R3 2.83131 0.00005 0.00050 -0.00003 0.00046 2.83177 R4 2.63641 0.00003 0.00009 0.00006 0.00015 2.63656 R5 2.84084 0.00000 -0.00002 0.00005 0.00003 2.84087 R6 2.05505 0.00000 -0.00001 0.00000 -0.00001 2.05504 R7 2.63736 0.00001 -0.00007 0.00005 -0.00002 2.63734 R8 2.63802 -0.00002 -0.00009 -0.00001 -0.00010 2.63791 R9 2.05514 0.00000 0.00000 0.00001 0.00001 2.05515 R10 2.63789 0.00003 0.00008 0.00001 0.00008 2.63797 R11 2.05300 0.00000 -0.00002 0.00003 0.00001 2.05301 R12 2.05314 0.00000 -0.00001 0.00000 -0.00001 2.05313 R13 2.81686 0.00027 0.00016 0.00020 0.00036 2.81722 R14 3.17301 0.00003 -0.00008 0.00003 -0.00005 3.17296 R15 3.56974 -0.00009 -0.00076 -0.00016 -0.00091 3.56883 R16 2.74805 -0.00011 -0.00006 -0.00026 -0.00031 2.74774 R17 2.07523 0.00001 -0.00005 0.00006 0.00001 2.07525 R18 2.06447 -0.00001 -0.00004 0.00001 -0.00003 2.06445 R19 2.07385 -0.00002 -0.00011 0.00004 -0.00007 2.07378 R20 2.06830 0.00000 -0.00007 0.00008 0.00002 2.06831 A1 2.08395 0.00005 0.00018 0.00004 0.00022 2.08417 A2 2.06760 -0.00003 -0.00001 0.00016 0.00015 2.06776 A3 2.13125 -0.00002 -0.00019 -0.00020 -0.00040 2.13085 A4 2.09376 -0.00001 -0.00007 -0.00003 -0.00010 2.09365 A5 2.03802 0.00001 0.00027 0.00015 0.00042 2.03844 A6 2.14837 0.00001 -0.00011 -0.00011 -0.00023 2.14815 A7 2.08733 0.00001 0.00003 -0.00002 0.00002 2.08735 A8 2.10133 -0.00003 -0.00011 -0.00003 -0.00014 2.10119 A9 2.09442 0.00002 0.00007 0.00005 0.00013 2.09454 A10 2.09957 -0.00002 -0.00003 0.00001 -0.00002 2.09955 A11 2.08731 0.00001 -0.00008 0.00004 -0.00004 2.08727 A12 2.09628 0.00001 0.00010 -0.00005 0.00005 2.09633 A13 2.09210 0.00001 0.00004 -0.00001 0.00003 2.09213 A14 2.09356 0.00000 -0.00001 0.00003 0.00002 2.09359 A15 2.09739 -0.00001 -0.00004 -0.00001 -0.00005 2.09734 A16 2.09515 0.00001 -0.00001 0.00003 0.00002 2.09518 A17 2.09116 0.00000 0.00000 0.00003 0.00003 2.09119 A18 2.09687 -0.00001 0.00001 -0.00006 -0.00005 2.09681 A19 1.93727 0.00001 0.00028 -0.00014 0.00013 1.93740 A20 1.79649 -0.00007 -0.00015 -0.00012 -0.00028 1.79621 A21 1.70018 0.00000 -0.00003 0.00027 0.00028 1.70046 A22 2.04244 0.00000 0.00029 -0.00013 0.00019 2.04263 A23 1.89129 0.00004 0.00038 0.00013 0.00052 1.89182 A24 1.97284 -0.00004 -0.00018 -0.00017 -0.00034 1.97250 A25 1.96089 0.00000 -0.00015 -0.00004 -0.00020 1.96069 A26 1.89978 0.00001 0.00001 0.00024 0.00025 1.90003 A27 1.84417 -0.00002 -0.00015 -0.00006 -0.00021 1.84396 A28 1.88973 0.00001 0.00010 -0.00009 0.00001 1.88973 A29 2.02347 0.00003 0.00062 -0.00001 0.00062 2.02409 A30 1.96144 -0.00002 -0.00034 -0.00020 -0.00055 1.96089 A31 1.96793 -0.00003 -0.00029 -0.00012 -0.00042 1.96752 A32 1.75434 -0.00001 -0.00001 0.00016 0.00014 1.75449 A33 1.85247 0.00001 -0.00038 0.00037 -0.00002 1.85246 A34 1.88759 0.00003 0.00044 -0.00014 0.00030 1.88789 D1 0.01745 0.00000 -0.00009 0.00005 -0.00003 0.01742 D2 -3.04304 -0.00001 -0.00114 -0.00011 -0.00124 -3.04428 D3 -3.09531 0.00000 0.00073 0.00025 0.00098 -3.09433 D4 0.12739 0.00000 -0.00032 0.00009 -0.00023 0.12716 D5 3.12681 -0.00001 0.00001 -0.00017 -0.00017 3.12664 D6 -0.03058 0.00000 -0.00005 0.00026 0.00021 -0.03037 D7 -0.04471 -0.00001 -0.00084 -0.00037 -0.00121 -0.04592 D8 3.08109 0.00000 -0.00090 0.00007 -0.00083 3.08026 D9 -0.76320 0.00002 0.00123 0.00065 0.00188 -0.76132 D10 1.24081 0.00001 0.00139 0.00069 0.00209 1.24289 D11 -2.90345 0.00001 0.00150 0.00026 0.00175 -2.90170 D12 2.40805 0.00002 0.00206 0.00084 0.00291 2.41096 D13 -1.87113 0.00001 0.00222 0.00089 0.00311 -1.86801 D14 0.26780 0.00001 0.00233 0.00045 0.00278 0.27058 D15 0.01039 0.00000 0.00021 -0.00049 -0.00028 0.01011 D16 -3.12363 0.00001 0.00017 0.00000 0.00016 -3.12347 D17 3.06554 0.00000 0.00135 -0.00031 0.00104 3.06658 D18 -0.06849 0.00001 0.00131 0.00018 0.00149 -0.06700 D19 0.89060 -0.00001 -0.00086 -0.00035 -0.00121 0.88939 D20 -1.21661 -0.00002 -0.00102 -0.00064 -0.00166 -1.21827 D21 2.92151 0.00000 -0.00090 -0.00036 -0.00126 2.92026 D22 -2.16712 -0.00001 -0.00195 -0.00052 -0.00247 -2.16959 D23 2.00886 -0.00003 -0.00211 -0.00081 -0.00292 2.00594 D24 -0.13620 -0.00001 -0.00199 -0.00053 -0.00252 -0.13872 D25 0.01586 0.00000 0.00007 -0.00014 -0.00007 0.01579 D26 -3.13019 0.00000 0.00015 -0.00019 -0.00004 -3.13023 D27 3.14159 0.00001 0.00001 0.00030 0.00031 -3.14129 D28 -0.00446 0.00001 0.00009 0.00025 0.00034 -0.00412 D29 -0.02530 0.00001 -0.00020 0.00062 0.00042 -0.02487 D30 3.13398 0.00000 -0.00001 0.00014 0.00013 3.13411 D31 3.10869 0.00000 -0.00015 0.00013 -0.00002 3.10867 D32 -0.01521 -0.00001 0.00003 -0.00035 -0.00032 -0.01553 D33 0.01220 0.00000 0.00005 -0.00030 -0.00025 0.01195 D34 -3.12492 0.00000 -0.00002 -0.00025 -0.00028 -3.12520 D35 3.13607 0.00000 -0.00013 0.00017 0.00005 3.13611 D36 -0.00105 0.00000 -0.00020 0.00022 0.00002 -0.00104 D37 -1.26634 0.00005 0.00040 0.00046 0.00086 -1.26548 D38 0.60041 -0.00002 0.00029 0.00042 0.00071 0.60112 D39 2.35811 0.00000 -0.00083 -0.00087 -0.00170 2.35641 D40 0.23934 0.00002 -0.00072 -0.00072 -0.00144 0.23790 D41 -1.72510 -0.00001 -0.00108 -0.00074 -0.00182 -1.72692 D42 0.37512 0.00000 -0.00109 -0.00077 -0.00185 0.37326 D43 -1.74365 0.00002 -0.00097 -0.00062 -0.00160 -1.74525 D44 2.57509 0.00000 -0.00133 -0.00065 -0.00198 2.57312 D45 -1.29449 0.00002 0.00065 0.00018 0.00081 -1.29368 D46 0.85745 0.00000 0.00067 0.00020 0.00087 0.85832 D47 2.88364 0.00001 0.00071 0.00019 0.00089 2.88453 Item Value Threshold Converged? Maximum Force 0.000275 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.007831 0.001800 NO RMS Displacement 0.001531 0.001200 NO Predicted change in Energy=-3.765569D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.663408 -0.685072 0.220148 2 6 0 -0.886372 0.703658 0.231853 3 1 0 -1.568043 -2.625064 -0.018370 4 6 0 -1.739378 -1.551425 0.005208 5 6 0 -2.176223 1.203749 0.050746 6 6 0 -3.250758 0.331295 -0.130366 7 6 0 -3.030012 -1.046772 -0.160136 8 1 0 -2.339305 2.278970 0.043923 9 1 0 -4.253855 0.726557 -0.263943 10 1 0 -3.860991 -1.729103 -0.316078 11 16 0 2.116766 -0.262166 -0.398392 12 8 0 3.133273 -0.090688 0.678558 13 8 0 1.284976 1.170015 -0.674463 14 6 0 0.327529 1.584025 0.338513 15 1 0 0.809254 1.533580 1.324100 16 1 0 0.101956 2.630503 0.120649 17 6 0 0.724199 -1.188069 0.479133 18 1 0 1.026272 -1.058886 1.526197 19 1 0 0.847489 -2.243315 0.216079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406563 0.000000 3 H 2.153794 3.407004 0.000000 4 C 1.398027 2.421649 1.087480 0.000000 5 C 2.425892 1.395208 3.877432 2.789963 0.000000 6 C 2.801828 2.420780 3.403548 2.418116 1.395923 7 C 2.424100 2.795148 2.156028 1.395618 2.416253 8 H 3.409579 2.151265 4.964703 3.877285 1.087539 9 H 3.888232 3.403862 4.302007 3.403563 2.154831 10 H 3.406182 3.881612 2.479716 2.153146 3.402151 11 S 2.879377 3.216965 4.393805 4.085943 4.558551 12 O 3.870171 4.121660 5.386199 5.131265 5.500952 13 O 2.835115 2.398677 4.792995 4.124913 3.536518 14 C 2.478864 1.503323 4.630010 3.770178 2.548763 15 H 2.882683 2.181037 4.974745 4.213343 3.262406 16 H 3.404221 2.168385 5.516268 4.570816 2.688980 17 C 1.498510 2.496741 2.750789 2.534925 3.783749 18 H 2.168068 2.905183 3.401333 3.194499 4.189564 19 H 2.170472 3.419235 2.456724 2.686086 4.588292 6 7 8 9 10 6 C 0.000000 7 C 1.395953 0.000000 8 H 2.157443 3.402834 0.000000 9 H 1.086406 2.157143 2.484003 0.000000 10 H 2.156877 1.086471 4.302299 2.487434 0.000000 11 S 5.406880 5.211689 5.148746 6.448292 6.155669 12 O 6.448898 6.293139 5.997262 7.491720 7.252134 13 O 4.644607 4.878299 3.857625 5.571699 5.917289 14 C 3.820120 4.294512 2.771595 4.699711 5.380429 15 H 4.477126 4.858100 3.479638 5.367331 5.928446 16 H 4.073089 4.838432 2.467634 4.769278 5.907779 17 C 4.298865 3.810870 4.647023 5.385070 4.684981 18 H 4.792680 4.392870 4.966440 5.854242 5.265787 19 H 4.852244 4.075324 5.535012 5.922354 4.766276 11 12 13 14 15 11 S 0.000000 12 O 1.490809 0.000000 13 O 1.679057 2.614621 0.000000 14 C 2.674476 3.285193 1.454039 0.000000 15 H 2.810920 2.907927 2.086323 1.098173 0.000000 16 H 3.563200 4.111572 2.040775 1.092458 1.775332 17 C 1.888542 2.654742 2.684365 2.803859 2.851066 18 H 2.351166 2.468877 3.142901 2.980572 2.609371 19 H 2.431787 3.173720 3.554614 3.864438 3.936256 16 17 18 19 16 H 0.000000 17 C 3.885510 0.000000 18 H 4.054813 1.097396 0.000000 19 H 4.931432 1.094505 1.775174 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 -0.639992 -0.667850 0.175029 2 6 0 -0.804752 0.726968 0.250898 3 1 0 -1.628922 -2.557135 -0.127374 4 6 0 -1.754981 -1.479465 -0.054230 5 6 0 -2.075929 1.286591 0.118465 6 6 0 -3.189089 0.467350 -0.077295 7 6 0 -3.026449 -0.915946 -0.170704 8 1 0 -2.194261 2.366831 0.161138 9 1 0 -4.177260 0.908579 -0.172754 10 1 0 -3.887920 -1.556418 -0.338284 11 16 0 2.142986 -0.331873 -0.482972 12 8 0 3.186216 -0.249120 0.578788 13 8 0 1.366325 1.143675 -0.679926 14 6 0 0.446530 1.551686 0.369708 15 1 0 0.944558 1.438675 1.341912 16 1 0 0.260529 2.614995 0.201659 17 6 0 0.730212 -1.237754 0.383077 18 1 0 1.057425 -1.166828 1.428151 19 1 0 0.804447 -2.284648 0.072524 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4805144 0.6709508 0.5626481 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 699.3395556517 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.12D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\product_xyl_B3LYPopt_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000056 0.000046 0.000026 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=151355679. 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(RB3LYP) = -858.249791543 A.U. after 8 cycles NFock= 8 Conv=0.86D-08 -V/T= 2.0066 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 -0.000002166 0.000005052 -0.000006922 2 6 -0.000012753 -0.000001108 0.000003987 3 1 -0.000000577 0.000000276 -0.000000729 4 6 0.000008757 -0.000003697 -0.000000808 5 6 0.000013370 0.000002192 -0.000006156 6 6 -0.000001967 -0.000006454 0.000008232 7 6 -0.000005204 0.000002283 -0.000001940 8 1 -0.000002006 0.000000880 0.000000078 9 1 -0.000001091 -0.000000786 0.000001721 10 1 -0.000001977 0.000000624 -0.000001862 11 16 -0.000066055 -0.000041128 -0.000076509 12 8 0.000063006 0.000012583 0.000082431 13 8 -0.000073945 0.000044231 0.000054959 14 6 0.000074011 -0.000026737 -0.000066140 15 1 -0.000000296 0.000001383 0.000011242 16 1 -0.000003757 0.000007318 0.000001658 17 6 0.000015148 0.000007787 -0.000012013 18 1 0.000002658 -0.000001165 0.000005514 19 1 -0.000005155 -0.000003533 0.000003256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082431 RMS 0.000028192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000104108 RMS 0.000014062 Search for a local minimum. Step number 9 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 DE= -5.02D-07 DEPred=-3.77D-07 R= 1.33D+00 Trust test= 1.33D+00 RLast= 9.88D-03 DXMaxT set to 6.98D-01 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00224 0.00824 0.01370 0.01653 0.01855 Eigenvalues --- 0.02063 0.02098 0.02109 0.02115 0.02124 Eigenvalues --- 0.02169 0.03969 0.06373 0.06712 0.07692 Eigenvalues --- 0.08048 0.10039 0.11333 0.11696 0.12705 Eigenvalues --- 0.15985 0.15999 0.16005 0.16090 0.17291 Eigenvalues --- 0.18782 0.20829 0.22019 0.22106 0.23595 Eigenvalues --- 0.24599 0.24943 0.31421 0.32473 0.32600 Eigenvalues --- 0.32874 0.33105 0.33384 0.34887 0.34902 Eigenvalues --- 0.34992 0.35044 0.35940 0.38993 0.39963 Eigenvalues --- 0.41561 0.44676 0.45422 0.45923 0.46876 Eigenvalues --- 0.80140 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.99716429D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.11880 -0.10095 -0.04857 0.02650 0.00422 Iteration 1 RMS(Cart)= 0.00024236 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65802 0.00000 -0.00001 -0.00001 -0.00002 2.65800 R2 2.64189 0.00000 -0.00002 0.00001 -0.00001 2.64188 R3 2.83177 0.00000 0.00004 0.00000 0.00004 2.83182 R4 2.63656 -0.00001 0.00001 -0.00001 0.00000 2.63656 R5 2.84087 0.00001 0.00001 0.00003 0.00004 2.84091 R6 2.05504 0.00000 0.00000 0.00000 0.00000 2.05504 R7 2.63734 0.00000 0.00000 0.00001 0.00001 2.63735 R8 2.63791 0.00001 -0.00001 0.00002 0.00001 2.63792 R9 2.05515 0.00000 0.00000 0.00000 0.00000 2.05515 R10 2.63797 0.00000 0.00001 -0.00002 0.00000 2.63796 R11 2.05301 0.00000 0.00000 0.00000 0.00000 2.05301 R12 2.05313 0.00000 0.00000 0.00001 0.00000 2.05314 R13 2.81722 0.00010 0.00008 0.00008 0.00017 2.81739 R14 3.17296 0.00003 0.00003 0.00004 0.00007 3.17303 R15 3.56883 -0.00002 -0.00011 -0.00003 -0.00014 3.56869 R16 2.74774 -0.00008 -0.00008 -0.00017 -0.00025 2.74749 R17 2.07525 0.00001 0.00001 0.00003 0.00003 2.07528 R18 2.06445 0.00001 0.00000 0.00002 0.00002 2.06447 R19 2.07378 0.00001 -0.00001 0.00002 0.00001 2.07379 R20 2.06831 0.00000 -0.00001 0.00001 0.00000 2.06832 A1 2.08417 0.00001 0.00005 -0.00002 0.00003 2.08421 A2 2.06776 0.00000 -0.00003 0.00004 0.00001 2.06777 A3 2.13085 -0.00001 -0.00002 -0.00002 -0.00005 2.13080 A4 2.09365 0.00000 -0.00002 0.00000 -0.00002 2.09363 A5 2.03844 0.00000 0.00004 -0.00002 0.00003 2.03846 A6 2.14815 0.00000 -0.00001 0.00001 0.00000 2.14815 A7 2.08735 0.00000 0.00001 -0.00001 0.00001 2.08736 A8 2.10119 0.00000 -0.00004 0.00002 -0.00002 2.10117 A9 2.09454 0.00000 0.00003 -0.00002 0.00001 2.09455 A10 2.09955 0.00000 -0.00001 0.00001 0.00000 2.09955 A11 2.08727 0.00000 0.00000 0.00001 0.00001 2.08729 A12 2.09633 0.00000 0.00001 -0.00002 -0.00001 2.09633 A13 2.09213 0.00000 0.00002 0.00000 0.00002 2.09214 A14 2.09359 0.00000 0.00000 0.00001 0.00001 2.09359 A15 2.09734 0.00000 -0.00001 -0.00001 -0.00002 2.09732 A16 2.09518 0.00000 0.00001 -0.00002 -0.00001 2.09516 A17 2.09119 0.00000 0.00000 0.00002 0.00002 2.09121 A18 2.09681 0.00000 -0.00001 0.00000 -0.00001 2.09680 A19 1.93740 0.00000 0.00003 -0.00004 -0.00002 1.93738 A20 1.79621 -0.00001 -0.00015 0.00005 -0.00010 1.79611 A21 1.70046 0.00000 -0.00002 0.00002 0.00000 1.70045 A22 2.04263 0.00001 0.00007 -0.00009 -0.00002 2.04262 A23 1.89182 0.00000 0.00006 -0.00003 0.00003 1.89185 A24 1.97250 0.00000 -0.00006 0.00002 -0.00004 1.97246 A25 1.96069 0.00000 -0.00002 -0.00004 -0.00005 1.96063 A26 1.90003 0.00001 0.00005 0.00002 0.00007 1.90010 A27 1.84396 0.00000 -0.00003 0.00005 0.00002 1.84398 A28 1.88973 0.00000 -0.00001 -0.00002 -0.00002 1.88971 A29 2.02409 -0.00001 0.00008 -0.00002 0.00006 2.02415 A30 1.96089 0.00000 -0.00008 0.00003 -0.00005 1.96085 A31 1.96752 0.00000 -0.00001 -0.00003 -0.00005 1.96747 A32 1.75449 0.00000 -0.00006 0.00001 -0.00005 1.75443 A33 1.85246 0.00001 0.00000 0.00008 0.00008 1.85254 A34 1.88789 0.00000 0.00007 -0.00006 0.00001 1.88790 D1 0.01742 0.00000 0.00002 -0.00001 0.00000 0.01742 D2 -3.04428 0.00000 -0.00011 0.00004 -0.00007 -3.04435 D3 -3.09433 0.00000 0.00014 0.00004 0.00018 -3.09415 D4 0.12716 0.00000 0.00001 0.00009 0.00010 0.12726 D5 3.12664 0.00000 -0.00004 0.00003 -0.00001 3.12663 D6 -0.03037 0.00000 -0.00001 -0.00008 -0.00008 -0.03045 D7 -0.04592 0.00000 -0.00016 -0.00003 -0.00019 -0.04611 D8 3.08026 0.00000 -0.00013 -0.00013 -0.00027 3.07999 D9 -0.76132 0.00000 0.00007 0.00011 0.00018 -0.76114 D10 1.24289 0.00000 0.00000 0.00012 0.00011 1.24301 D11 -2.90170 0.00000 0.00002 0.00004 0.00006 -2.90164 D12 2.41096 0.00001 0.00020 0.00016 0.00036 2.41132 D13 -1.86801 0.00000 0.00012 0.00018 0.00029 -1.86772 D14 0.27058 0.00000 0.00014 0.00010 0.00024 0.27082 D15 0.01011 0.00000 -0.00002 0.00016 0.00014 0.01025 D16 -3.12347 0.00000 0.00004 -0.00002 0.00002 -3.12345 D17 3.06658 0.00000 0.00011 0.00010 0.00022 3.06680 D18 -0.06700 0.00000 0.00017 -0.00007 0.00010 -0.06690 D19 0.88939 0.00000 -0.00014 -0.00003 -0.00017 0.88922 D20 -1.21827 0.00000 -0.00021 -0.00005 -0.00026 -1.21853 D21 2.92026 0.00000 -0.00015 -0.00001 -0.00016 2.92010 D22 -2.16959 0.00000 -0.00027 0.00002 -0.00025 -2.16983 D23 2.00594 0.00000 -0.00034 0.00000 -0.00033 2.00561 D24 -0.13872 0.00000 -0.00028 0.00004 -0.00023 -0.13895 D25 0.01579 0.00000 0.00000 0.00002 0.00002 0.01581 D26 -3.13023 0.00000 0.00001 0.00004 0.00005 -3.13018 D27 -3.14129 0.00000 0.00004 -0.00008 -0.00005 -3.14133 D28 -0.00412 0.00000 0.00004 -0.00006 -0.00002 -0.00414 D29 -0.02487 0.00000 0.00002 -0.00021 -0.00019 -0.02507 D30 3.13411 0.00000 0.00000 -0.00012 -0.00012 3.13400 D31 3.10867 0.00000 -0.00004 -0.00004 -0.00008 3.10859 D32 -0.01553 0.00000 -0.00006 0.00006 0.00000 -0.01553 D33 0.01195 0.00000 -0.00001 0.00012 0.00011 0.01207 D34 -3.12520 0.00000 -0.00002 0.00010 0.00009 -3.12511 D35 3.13611 0.00000 0.00001 0.00003 0.00004 3.13615 D36 -0.00104 0.00000 0.00000 0.00001 0.00001 -0.00103 D37 -1.26548 0.00002 0.00015 0.00024 0.00039 -1.26509 D38 0.60112 0.00000 -0.00002 0.00029 0.00028 0.60139 D39 2.35641 0.00000 -0.00006 -0.00028 -0.00034 2.35606 D40 0.23790 0.00000 0.00003 -0.00031 -0.00028 0.23762 D41 -1.72692 0.00000 -0.00002 -0.00028 -0.00030 -1.72722 D42 0.37326 0.00001 -0.00005 -0.00026 -0.00030 0.37296 D43 -1.74525 0.00001 0.00005 -0.00029 -0.00024 -1.74548 D44 2.57312 0.00000 -0.00001 -0.00025 -0.00026 2.57286 D45 -1.29368 0.00000 0.00012 -0.00019 -0.00006 -1.29374 D46 0.85832 0.00000 0.00012 -0.00017 -0.00005 0.85828 D47 2.88453 0.00000 0.00013 -0.00015 -0.00003 2.88451 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001455 0.001800 YES RMS Displacement 0.000242 0.001200 YES Predicted change in Energy=-2.834561D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4066 -DE/DX = 0.0 ! ! R2 R(1,4) 1.398 -DE/DX = 0.0 ! ! R3 R(1,17) 1.4985 -DE/DX = 0.0 ! ! R4 R(2,5) 1.3952 -DE/DX = 0.0 ! ! R5 R(2,14) 1.5033 -DE/DX = 0.0 ! ! R6 R(3,4) 1.0875 -DE/DX = 0.0 ! ! R7 R(4,7) 1.3956 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3959 -DE/DX = 0.0 ! ! R9 R(5,8) 1.0875 -DE/DX = 0.0 ! ! R10 R(6,7) 1.396 -DE/DX = 0.0 ! ! R11 R(6,9) 1.0864 -DE/DX = 0.0 ! ! R12 R(7,10) 1.0865 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4908 -DE/DX = 0.0001 ! ! R14 R(11,13) 1.6791 -DE/DX = 0.0 ! ! R15 R(11,17) 1.8885 -DE/DX = 0.0 ! ! R16 R(13,14) 1.454 -DE/DX = -0.0001 ! ! R17 R(14,15) 1.0982 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0925 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0974 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0945 -DE/DX = 0.0 ! ! A1 A(2,1,4) 119.4142 -DE/DX = 0.0 ! ! A2 A(2,1,17) 118.4738 -DE/DX = 0.0 ! ! A3 A(4,1,17) 122.089 -DE/DX = 0.0 ! ! A4 A(1,2,5) 119.9575 -DE/DX = 0.0 ! ! A5 A(1,2,14) 116.7938 -DE/DX = 0.0 ! ! A6 A(5,2,14) 123.0799 -DE/DX = 0.0 ! ! A7 A(1,4,3) 119.5963 -DE/DX = 0.0 ! ! A8 A(1,4,7) 120.3893 -DE/DX = 0.0 ! ! A9 A(3,4,7) 120.0085 -DE/DX = 0.0 ! ! A10 A(2,5,6) 120.2953 -DE/DX = 0.0 ! ! A11 A(2,5,8) 119.592 -DE/DX = 0.0 ! ! A12 A(6,5,8) 120.111 -DE/DX = 0.0 ! ! A13 A(5,6,7) 119.8701 -DE/DX = 0.0 ! ! A14 A(5,6,9) 119.9537 -DE/DX = 0.0 ! ! A15 A(7,6,9) 120.1687 -DE/DX = 0.0 ! ! A16 A(4,7,6) 120.0447 -DE/DX = 0.0 ! ! A17 A(4,7,10) 119.8162 -DE/DX = 0.0 ! ! A18 A(6,7,10) 120.1386 -DE/DX = 0.0 ! ! A19 A(12,11,13) 111.0048 -DE/DX = 0.0 ! ! A20 A(12,11,17) 102.9151 -DE/DX = 0.0 ! ! A21 A(13,11,17) 97.429 -DE/DX = 0.0 ! ! A22 A(11,13,14) 117.0343 -DE/DX = 0.0 ! ! A23 A(2,14,13) 108.393 -DE/DX = 0.0 ! ! A24 A(2,14,15) 113.0157 -DE/DX = 0.0 ! ! A25 A(2,14,16) 112.3391 -DE/DX = 0.0 ! ! A26 A(13,14,15) 108.8635 -DE/DX = 0.0 ! ! A27 A(13,14,16) 105.651 -DE/DX = 0.0 ! ! A28 A(15,14,16) 108.2738 -DE/DX = 0.0 ! ! A29 A(1,17,11) 115.9719 -DE/DX = 0.0 ! ! A30 A(1,17,18) 112.3509 -DE/DX = 0.0 ! ! A31 A(1,17,19) 112.7304 -DE/DX = 0.0 ! ! A32 A(11,17,18) 100.5247 -DE/DX = 0.0 ! ! A33 A(11,17,19) 106.1379 -DE/DX = 0.0 ! ! A34 A(18,17,19) 108.1681 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) 0.9981 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) -174.4243 -DE/DX = 0.0 ! ! D3 D(17,1,2,5) -177.292 -DE/DX = 0.0 ! ! D4 D(17,1,2,14) 7.2857 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 179.1434 -DE/DX = 0.0 ! ! D6 D(2,1,4,7) -1.7401 -DE/DX = 0.0 ! ! D7 D(17,1,4,3) -2.6308 -DE/DX = 0.0 ! ! D8 D(17,1,4,7) 176.4857 -DE/DX = 0.0 ! ! D9 D(2,1,17,11) -43.6204 -DE/DX = 0.0 ! ! D10 D(2,1,17,18) 71.2125 -DE/DX = 0.0 ! ! D11 D(2,1,17,19) -166.2552 -DE/DX = 0.0 ! ! D12 D(4,1,17,11) 138.1378 -DE/DX = 0.0 ! ! D13 D(4,1,17,18) -107.0293 -DE/DX = 0.0 ! ! D14 D(4,1,17,19) 15.503 -DE/DX = 0.0 ! ! D15 D(1,2,5,6) 0.5795 -DE/DX = 0.0 ! ! D16 D(1,2,5,8) -178.9615 -DE/DX = 0.0 ! ! D17 D(14,2,5,6) 175.7022 -DE/DX = 0.0 ! ! D18 D(14,2,5,8) -3.8388 -DE/DX = 0.0 ! ! D19 D(1,2,14,13) 50.9583 -DE/DX = 0.0 ! ! D20 D(1,2,14,15) -69.8017 -DE/DX = 0.0 ! ! D21 D(1,2,14,16) 167.3184 -DE/DX = 0.0 ! ! D22 D(5,2,14,13) -124.3081 -DE/DX = 0.0 ! ! D23 D(5,2,14,15) 114.9319 -DE/DX = 0.0 ! ! D24 D(5,2,14,16) -7.948 -DE/DX = 0.0 ! ! D25 D(1,4,7,6) 0.9046 -DE/DX = 0.0 ! ! D26 D(1,4,7,10) -179.3491 -DE/DX = 0.0 ! ! D27 D(3,4,7,6) -179.9825 -DE/DX = 0.0 ! ! D28 D(3,4,7,10) -0.2362 -DE/DX = 0.0 ! ! D29 D(2,5,6,7) -1.4251 -DE/DX = 0.0 ! ! D30 D(2,5,6,9) 179.5715 -DE/DX = 0.0 ! ! D31 D(8,5,6,7) 178.1136 -DE/DX = 0.0 ! ! D32 D(8,5,6,9) -0.8899 -DE/DX = 0.0 ! ! D33 D(5,6,7,4) 0.6848 -DE/DX = 0.0 ! ! D34 D(5,6,7,10) -179.0607 -DE/DX = 0.0 ! ! D35 D(9,6,7,4) 179.6861 -DE/DX = 0.0 ! ! D36 D(9,6,7,10) -0.0594 -DE/DX = 0.0 ! ! D37 D(12,11,13,14) -72.5067 -DE/DX = 0.0 ! ! D38 D(17,11,13,14) 34.4416 -DE/DX = 0.0 ! ! D39 D(12,11,17,1) 135.0123 -DE/DX = 0.0 ! ! D40 D(12,11,17,18) 13.6306 -DE/DX = 0.0 ! ! D41 D(12,11,17,19) -98.9454 -DE/DX = 0.0 ! ! D42 D(13,11,17,1) 21.3864 -DE/DX = 0.0 ! ! D43 D(13,11,17,18) -99.9953 -DE/DX = 0.0 ! ! D44 D(13,11,17,19) 147.4287 -DE/DX = 0.0 ! ! D45 D(11,13,14,2) -74.1222 -DE/DX = 0.0 ! ! D46 D(11,13,14,15) 49.1782 -DE/DX = 0.0 ! ! D47 D(11,13,14,16) 165.2716 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.663408 -0.685072 0.220148 2 6 0 -0.886372 0.703658 0.231853 3 1 0 -1.568043 -2.625064 -0.018370 4 6 0 -1.739378 -1.551425 0.005208 5 6 0 -2.176223 1.203749 0.050746 6 6 0 -3.250758 0.331295 -0.130366 7 6 0 -3.030012 -1.046772 -0.160136 8 1 0 -2.339305 2.278970 0.043923 9 1 0 -4.253855 0.726557 -0.263943 10 1 0 -3.860991 -1.729103 -0.316078 11 16 0 2.116766 -0.262166 -0.398392 12 8 0 3.133273 -0.090688 0.678558 13 8 0 1.284976 1.170015 -0.674463 14 6 0 0.327529 1.584025 0.338513 15 1 0 0.809254 1.533580 1.324100 16 1 0 0.101956 2.630503 0.120649 17 6 0 0.724199 -1.188069 0.479133 18 1 0 1.026272 -1.058886 1.526197 19 1 0 0.847489 -2.243315 0.216079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406563 0.000000 3 H 2.153794 3.407004 0.000000 4 C 1.398027 2.421649 1.087480 0.000000 5 C 2.425892 1.395208 3.877432 2.789963 0.000000 6 C 2.801828 2.420780 3.403548 2.418116 1.395923 7 C 2.424100 2.795148 2.156028 1.395618 2.416253 8 H 3.409579 2.151265 4.964703 3.877285 1.087539 9 H 3.888232 3.403862 4.302007 3.403563 2.154831 10 H 3.406182 3.881612 2.479716 2.153146 3.402151 11 S 2.879377 3.216965 4.393805 4.085943 4.558551 12 O 3.870171 4.121660 5.386199 5.131265 5.500952 13 O 2.835115 2.398677 4.792995 4.124913 3.536518 14 C 2.478864 1.503323 4.630010 3.770178 2.548763 15 H 2.882683 2.181037 4.974745 4.213343 3.262406 16 H 3.404221 2.168385 5.516268 4.570816 2.688980 17 C 1.498510 2.496741 2.750789 2.534925 3.783749 18 H 2.168068 2.905183 3.401333 3.194499 4.189564 19 H 2.170472 3.419235 2.456724 2.686086 4.588292 6 7 8 9 10 6 C 0.000000 7 C 1.395953 0.000000 8 H 2.157443 3.402834 0.000000 9 H 1.086406 2.157143 2.484003 0.000000 10 H 2.156877 1.086471 4.302299 2.487434 0.000000 11 S 5.406880 5.211689 5.148746 6.448292 6.155669 12 O 6.448898 6.293139 5.997262 7.491720 7.252134 13 O 4.644607 4.878299 3.857625 5.571699 5.917289 14 C 3.820120 4.294512 2.771595 4.699711 5.380429 15 H 4.477126 4.858100 3.479638 5.367331 5.928446 16 H 4.073089 4.838432 2.467634 4.769278 5.907779 17 C 4.298865 3.810870 4.647023 5.385070 4.684981 18 H 4.792680 4.392870 4.966440 5.854242 5.265787 19 H 4.852244 4.075324 5.535012 5.922354 4.766276 11 12 13 14 15 11 S 0.000000 12 O 1.490809 0.000000 13 O 1.679057 2.614621 0.000000 14 C 2.674476 3.285193 1.454039 0.000000 15 H 2.810920 2.907927 2.086323 1.098173 0.000000 16 H 3.563200 4.111572 2.040775 1.092458 1.775332 17 C 1.888542 2.654742 2.684365 2.803859 2.851066 18 H 2.351166 2.468877 3.142901 2.980572 2.609371 19 H 2.431787 3.173720 3.554614 3.864438 3.936256 16 17 18 19 16 H 0.000000 17 C 3.885510 0.000000 18 H 4.054813 1.097396 0.000000 19 H 4.931432 1.094505 1.775174 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 -0.639992 -0.667850 0.175029 2 6 0 -0.804752 0.726968 0.250898 3 1 0 -1.628922 -2.557135 -0.127374 4 6 0 -1.754981 -1.479465 -0.054230 5 6 0 -2.075929 1.286591 0.118465 6 6 0 -3.189089 0.467350 -0.077295 7 6 0 -3.026449 -0.915946 -0.170704 8 1 0 -2.194261 2.366831 0.161138 9 1 0 -4.177260 0.908579 -0.172754 10 1 0 -3.887920 -1.556418 -0.338284 11 16 0 2.142986 -0.331873 -0.482972 12 8 0 3.186216 -0.249120 0.578788 13 8 0 1.366325 1.143675 -0.679926 14 6 0 0.446530 1.551686 0.369708 15 1 0 0.944558 1.438675 1.341912 16 1 0 0.260529 2.614995 0.201659 17 6 0 0.730212 -1.237754 0.383077 18 1 0 1.057425 -1.166828 1.428151 19 1 0 0.804447 -2.284648 0.072524 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4805144 0.6709508 0.5626481 ********************************************************************** 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) (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) (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) (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) (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) (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 -- -89.02446 -19.18412 -19.12772 -10.25538 -10.22431 Alpha occ. eigenvalues -- -10.21626 -10.20961 -10.20535 -10.20481 -10.20371 Alpha occ. eigenvalues -- -10.20315 -8.06570 -6.03130 -6.02835 -6.02280 Alpha occ. eigenvalues -- -1.07091 -1.00079 -0.87471 -0.79783 -0.78308 Alpha occ. eigenvalues -- -0.74024 -0.68834 -0.64183 -0.61764 -0.57183 Alpha occ. eigenvalues -- -0.52859 -0.50659 -0.50300 -0.46994 -0.45289 Alpha occ. eigenvalues -- -0.44450 -0.43895 -0.42707 -0.42247 -0.39431 Alpha occ. eigenvalues -- -0.37365 -0.36598 -0.35862 -0.34930 -0.30410 Alpha occ. eigenvalues -- -0.29284 -0.26693 -0.25867 -0.24083 Alpha virt. eigenvalues -- -0.02358 -0.01808 0.00904 0.04349 0.08157 Alpha virt. eigenvalues -- 0.08575 0.10005 0.11153 0.12473 0.13870 Alpha virt. eigenvalues -- 0.15253 0.15994 0.17764 0.18790 0.21526 Alpha virt. eigenvalues -- 0.23013 0.24965 0.29924 0.30470 0.32399 Alpha virt. eigenvalues -- 0.32600 0.34337 0.36294 0.40960 0.43019 Alpha virt. eigenvalues -- 0.46952 0.49607 0.50328 0.51159 0.51929 Alpha virt. eigenvalues -- 0.54748 0.55217 0.56481 0.57406 0.58394 Alpha virt. eigenvalues -- 0.59998 0.60563 0.61628 0.62299 0.63458 Alpha virt. eigenvalues -- 0.65932 0.69096 0.70479 0.71630 0.76132 Alpha virt. eigenvalues -- 0.79796 0.80541 0.80919 0.82444 0.82578 Alpha virt. eigenvalues -- 0.83053 0.84831 0.86241 0.88028 0.88235 Alpha virt. eigenvalues -- 0.90115 0.93128 0.93763 0.95051 0.96005 Alpha virt. eigenvalues -- 0.97517 1.01576 1.04054 1.06987 1.08186 Alpha virt. eigenvalues -- 1.08827 1.11541 1.14518 1.15491 1.16621 Alpha virt. eigenvalues -- 1.19094 1.21476 1.24633 1.28264 1.30550 Alpha virt. eigenvalues -- 1.38583 1.40373 1.42431 1.44182 1.46536 Alpha virt. eigenvalues -- 1.47767 1.48989 1.53134 1.63105 1.69610 Alpha virt. eigenvalues -- 1.72551 1.75233 1.77761 1.78905 1.80564 Alpha virt. eigenvalues -- 1.83289 1.85665 1.86422 1.88194 1.90348 Alpha virt. eigenvalues -- 1.90443 1.91735 1.93341 1.98981 2.02175 Alpha virt. eigenvalues -- 2.04421 2.05855 2.07906 2.09376 2.12398 Alpha virt. eigenvalues -- 2.14326 2.19342 2.22798 2.23982 2.27342 Alpha virt. eigenvalues -- 2.28632 2.29606 2.30609 2.32371 2.35961 Alpha virt. eigenvalues -- 2.43870 2.47705 2.51418 2.59484 2.63650 Alpha virt. eigenvalues -- 2.64643 2.71918 2.73516 2.75821 2.77953 Alpha virt. eigenvalues -- 2.78568 2.82963 2.93461 3.08615 3.39929 Alpha virt. eigenvalues -- 3.75617 3.95530 4.02166 4.07713 4.10599 Alpha virt. eigenvalues -- 4.12666 4.25768 4.28598 4.36731 4.43234 Alpha virt. eigenvalues -- 4.72143 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -89.02446 -19.18412 -19.12772 -10.25538 -10.22431 1 1 C 1S 0.00001 0.00001 0.00000 0.00001 0.01639 2 2S 0.00009 0.00001 0.00001 -0.00008 0.00068 3 2PX -0.00001 0.00005 0.00000 -0.00003 -0.00026 4 2PY 0.00000 0.00003 0.00001 -0.00009 0.00012 5 2PZ -0.00001 0.00000 -0.00002 -0.00003 -0.00006 6 3S -0.00066 -0.00002 0.00008 -0.00081 0.00366 7 3PX -0.00019 -0.00076 -0.00001 -0.00144 0.00362 8 3PY 0.00021 -0.00011 0.00014 0.00189 -0.00161 9 3PZ 0.00005 -0.00013 0.00006 -0.00008 0.00054 10 4XX -0.00004 0.00001 -0.00002 0.00001 -0.00051 11 4YY 0.00001 0.00001 0.00002 0.00014 -0.00038 12 4ZZ 0.00002 0.00003 0.00000 -0.00005 -0.00027 13 4XY 0.00000 0.00005 0.00000 -0.00005 0.00014 14 4XZ 0.00000 0.00000 -0.00001 -0.00004 -0.00004 15 4YZ -0.00001 -0.00001 0.00000 0.00002 0.00002 16 2 C 1S 0.00001 0.00003 0.00001 0.00267 0.00023 17 2S 0.00005 0.00017 0.00003 -0.00020 0.00000 18 2PX 0.00002 0.00007 0.00002 -0.00020 -0.00011 19 2PY 0.00001 0.00001 -0.00001 -0.00020 0.00009 20 2PZ -0.00001 0.00000 0.00001 -0.00003 -0.00002 21 3S -0.00024 -0.00049 -0.00030 0.00540 -0.00157 22 3PX -0.00022 -0.00036 -0.00063 0.00414 -0.00015 23 3PY -0.00010 -0.00009 0.00015 0.00369 -0.00180 24 3PZ 0.00001 -0.00006 -0.00010 0.00035 -0.00008 25 4XX 0.00000 -0.00002 -0.00001 -0.00025 -0.00007 26 4YY 0.00001 0.00005 0.00000 -0.00032 0.00011 27 4ZZ 0.00003 0.00004 0.00001 -0.00019 -0.00004 28 4XY 0.00000 -0.00003 0.00000 -0.00012 0.00004 29 4XZ 0.00001 0.00004 0.00000 -0.00002 0.00001 30 4YZ 0.00000 -0.00003 0.00000 -0.00004 0.00002 31 3 H 1S -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 32 2S 0.00001 -0.00010 -0.00005 -0.00005 -0.00003 33 4 C 1S 0.00000 0.00001 0.00000 -0.00003 0.00013 34 2S -0.00001 0.00005 0.00000 -0.00014 -0.00008 35 2PX 0.00000 -0.00003 -0.00001 -0.00002 -0.00005 36 2PY 0.00000 0.00000 0.00001 -0.00002 0.00005 37 2PZ 0.00000 0.00000 -0.00001 -0.00001 -0.00001 38 3S 0.00010 -0.00066 -0.00002 0.00080 0.00020 39 3PX 0.00022 -0.00002 0.00022 0.00072 0.00024 40 3PY 0.00002 -0.00041 -0.00011 0.00017 0.00020 41 3PZ 0.00002 -0.00003 0.00002 0.00012 0.00004 42 4XX 0.00001 -0.00001 0.00000 0.00002 -0.00005 43 4YY 0.00000 -0.00001 0.00000 -0.00002 0.00007 44 4ZZ 0.00000 0.00001 0.00000 -0.00006 -0.00006 45 4XY 0.00001 -0.00001 0.00001 0.00001 0.00005 46 4XZ 0.00000 0.00000 0.00000 0.00001 0.00001 47 4YZ 0.00000 0.00000 0.00000 0.00001 0.00001 48 5 C 1S 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0.00445 179 4XY 0.00624 180 4XZ 0.00802 181 4YZ 0.00336 182 18 H 1S 0.51348 183 2S 0.26777 184 19 H 1S 0.52294 185 2S 0.28770 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.793089 0.532371 -0.041279 0.510974 -0.022020 -0.042338 2 C 0.532371 4.818172 0.005738 -0.025361 0.517623 -0.017831 3 H -0.041279 0.005738 0.598139 0.352242 0.000588 0.004521 4 C 0.510974 -0.025361 0.352242 4.995697 -0.058514 -0.026278 5 C -0.022020 0.517623 0.000588 -0.058514 4.991188 0.515112 6 C -0.042338 -0.017831 0.004521 -0.026278 0.515112 4.866930 7 C -0.019425 -0.042897 -0.043430 0.519283 -0.026826 0.546630 8 H 0.005058 -0.038965 0.000019 0.000739 0.351971 -0.043186 9 H 0.000993 0.003552 -0.000181 0.004369 -0.038644 0.358011 10 H 0.003643 0.000980 -0.005265 -0.038886 0.004365 -0.041131 11 S -0.020729 -0.005490 0.000093 -0.001994 0.000318 -0.000049 12 O 0.001495 0.000281 0.000001 -0.000040 -0.000003 0.000000 13 O 0.003771 -0.052015 0.000012 0.000613 0.000338 -0.000052 14 C -0.054928 0.317860 -0.000184 0.009273 -0.059784 0.006651 15 H -0.011559 -0.027446 0.000002 -0.000427 0.002708 -0.000220 16 H 0.004941 -0.040001 0.000003 -0.000064 -0.004100 0.000147 17 C 0.251812 -0.081135 -0.009833 -0.053922 0.011268 -0.000214 18 H -0.020629 -0.002523 0.000142 -0.002707 -0.000106 0.000042 19 H -0.018830 0.003540 0.006294 -0.004332 -0.000189 0.000017 7 8 9 10 11 12 1 C -0.019425 0.005058 0.000993 0.003643 -0.020729 0.001495 2 C -0.042897 -0.038965 0.003552 0.000980 -0.005490 0.000281 3 H -0.043430 0.000019 -0.000181 -0.005265 0.000093 0.000001 4 C 0.519283 0.000739 0.004369 -0.038886 -0.001994 -0.000040 5 C -0.026826 0.351971 -0.038644 0.004365 0.000318 -0.000003 6 C 0.546630 -0.043186 0.358011 -0.041131 -0.000049 0.000000 7 C 4.864056 0.004296 -0.041186 0.357942 0.000001 0.000000 8 H 0.004296 0.593197 -0.005013 -0.000185 -0.000006 0.000000 9 H -0.041186 -0.005013 0.586156 -0.005254 0.000001 0.000000 10 H 0.357942 -0.000185 -0.005254 0.586694 0.000000 0.000000 11 S 0.000001 -0.000006 0.000001 0.000000 14.670286 0.320051 12 O 0.000000 0.000000 0.000000 0.000000 0.320051 8.327383 13 O -0.000014 0.000054 0.000001 0.000000 0.028508 -0.033060 14 C -0.000058 -0.008463 -0.000159 0.000009 0.003516 -0.001546 15 H 0.000027 0.000094 0.000003 0.000000 -0.001605 0.008107 16 H -0.000011 0.006099 -0.000005 0.000000 0.001551 -0.000076 17 C 0.006907 -0.000187 0.000010 -0.000181 0.116178 -0.049643 18 H -0.000121 -0.000001 0.000000 0.000002 -0.028597 0.009079 19 H 0.000062 0.000003 0.000000 -0.000009 -0.015721 0.001720 13 14 15 16 17 18 1 C 0.003771 -0.054928 -0.011559 0.004941 0.251812 -0.020629 2 C -0.052015 0.317860 -0.027446 -0.040001 -0.081135 -0.002523 3 H 0.000012 -0.000184 0.000002 0.000003 -0.009833 0.000142 4 C 0.000613 0.009273 -0.000427 -0.000064 -0.053922 -0.002707 5 C 0.000338 -0.059784 0.002708 -0.004100 0.011268 -0.000106 6 C -0.000052 0.006651 -0.000220 0.000147 -0.000214 0.000042 7 C -0.000014 -0.000058 0.000027 -0.000011 0.006907 -0.000121 8 H 0.000054 -0.008463 0.000094 0.006099 -0.000187 -0.000001 9 H 0.000001 -0.000159 0.000003 -0.000005 0.000010 0.000000 10 H 0.000000 0.000009 0.000000 0.000000 -0.000181 0.000002 11 S 0.028508 0.003516 -0.001605 0.001551 0.116178 -0.028597 12 O -0.033060 -0.001546 0.008107 -0.000076 -0.049643 0.009079 13 O 8.487430 0.185376 -0.040413 -0.027342 -0.016291 -0.001952 14 C 0.185376 5.071407 0.345141 0.376377 -0.032012 0.001637 15 H -0.040413 0.345141 0.586956 -0.037992 -0.001283 0.004099 16 H -0.027342 0.376377 -0.037992 0.546285 0.000166 -0.000096 17 C -0.016291 -0.032012 -0.001283 0.000166 5.805188 0.328357 18 H -0.001952 0.001637 0.004099 -0.000096 0.328357 0.515937 19 H 0.001133 0.000375 0.000023 0.000005 0.334831 -0.021320 19 1 C -0.018830 2 C 0.003540 3 H 0.006294 4 C -0.004332 5 C -0.000189 6 C 0.000017 7 C 0.000062 8 H 0.000003 9 H 0.000000 10 H -0.000009 11 S -0.015721 12 O 0.001720 13 O 0.001133 14 C 0.000375 15 H 0.000023 16 H 0.000005 17 C 0.334831 18 H -0.021320 19 H 0.523044 Mulliken charges: 1 1 C 0.143588 2 C 0.133547 3 H 0.132376 4 C -0.180664 5 C -0.185294 6 C -0.126764 7 C -0.125235 8 H 0.134476 9 H 0.137346 10 H 0.137277 11 S 0.933687 12 O -0.583749 13 O -0.536096 14 C -0.160491 15 H 0.173785 16 H 0.174113 17 C -0.610015 18 H 0.218756 19 H 0.189355 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.143588 2 C 0.133547 4 C -0.048288 5 C -0.050818 6 C 0.010582 7 C 0.012043 11 S 0.933687 12 O -0.583749 13 O -0.536096 14 C 0.187407 17 C -0.201903 Electronic spatial extent (au): = 1953.4871 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0755 Y= -0.6648 Z= 0.1732 Tot= 4.1330 Quadrupole moment (field-independent basis, Debye-Ang): XX= -78.2885 YY= -61.8841 ZZ= -72.7907 XY= -1.6062 XZ= -1.5158 YZ= 2.4154 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.3008 YY= 9.1037 ZZ= -1.8029 XY= -1.6062 XZ= -1.5158 YZ= 2.4154 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -50.6589 YYY= 2.4530 ZZZ= 1.0677 XYY= 1.3625 XXY= 0.4838 XXZ= -16.7002 XZZ= 12.3920 YZZ= 0.5999 YYZ= 1.3433 XYZ= 1.6466 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1900.1193 YYYY= -498.1447 ZZZZ= -145.5507 XXXY= 9.6315 XXXZ= -27.4252 YYYX= -5.1367 YYYZ= 4.5201 ZZZX= 3.0899 ZZZY= -2.8254 XXYY= -377.1334 XXZZ= -356.0647 YYZZ= -121.3740 XXYZ= 7.5478 YYXZ= 5.1134 ZZXY= -0.2173 N-N= 6.993395556517D+02 E-N=-3.415292818013D+03 KE= 8.525936139176D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -89.024458 120.980537 2 O -19.184123 29.027286 3 O -19.127717 29.029684 4 O -10.255383 15.887116 5 O -10.224310 15.883262 6 O -10.216264 15.880850 7 O -10.209614 15.880433 8 O -10.205347 15.878921 9 O -10.204807 15.878819 10 O -10.203711 15.877465 11 O -10.203149 15.887456 12 O -8.065704 18.515187 13 O -6.031303 17.505902 14 O -6.028349 17.511652 15 O -6.022800 17.525254 16 O -1.070914 2.520234 17 O -1.000787 2.768834 18 O -0.874712 1.517256 19 O -0.797825 1.583140 20 O -0.783082 1.683284 21 O -0.740235 1.846085 22 O -0.688337 1.616154 23 O -0.641826 2.121395 24 O -0.617638 1.418687 25 O -0.571830 1.737261 26 O -0.528586 1.246698 27 O -0.506594 1.295203 28 O -0.502999 1.517106 29 O -0.469937 1.483826 30 O -0.452893 1.625842 31 O -0.444496 1.407000 32 O -0.438954 1.480684 33 O -0.427072 1.453374 34 O -0.422470 1.656125 35 O -0.394314 1.658988 36 O -0.373651 1.534909 37 O -0.365979 1.203374 38 O -0.358619 1.804650 39 O -0.349304 1.827609 40 O -0.304099 2.173983 41 O -0.292840 2.223057 42 O -0.266928 1.418157 43 O -0.258675 1.312278 44 O -0.240831 2.011789 45 V -0.023577 1.491657 46 V -0.018080 1.531515 47 V 0.009041 2.424197 48 V 0.043487 1.953079 49 V 0.081573 1.323275 50 V 0.085751 1.944680 51 V 0.100049 1.190822 52 V 0.111531 1.007786 53 V 0.124726 1.523491 54 V 0.138704 1.566679 55 V 0.152525 1.313722 56 V 0.159941 1.279154 57 V 0.177642 1.508079 58 V 0.187899 1.275866 59 V 0.215259 1.634509 60 V 0.230134 1.902379 61 V 0.249654 1.889102 62 V 0.299244 1.813414 63 V 0.304697 1.603775 64 V 0.323991 1.729708 65 V 0.325997 1.711300 66 V 0.343374 1.853272 67 V 0.362943 2.168843 68 V 0.409599 2.856095 69 V 0.430185 1.982942 70 V 0.469522 1.901533 71 V 0.496074 2.024971 72 V 0.503280 2.463050 73 V 0.511594 2.048318 74 V 0.519288 1.996874 75 V 0.547482 1.927657 76 V 0.552167 2.103486 77 V 0.564814 2.029049 78 V 0.574056 2.507388 79 V 0.583944 2.244271 80 V 0.599977 1.981006 81 V 0.605631 2.118892 82 V 0.616283 2.342425 83 V 0.622991 2.375881 84 V 0.634583 2.297758 85 V 0.659318 2.256408 86 V 0.690961 2.677006 87 V 0.704786 2.488733 88 V 0.716299 2.268934 89 V 0.761317 2.306652 90 V 0.797957 2.550649 91 V 0.805412 2.692157 92 V 0.809192 2.699467 93 V 0.824439 2.632655 94 V 0.825778 2.619465 95 V 0.830527 2.663481 96 V 0.848306 2.575537 97 V 0.862406 2.617001 98 V 0.880278 2.619889 99 V 0.882350 2.554697 100 V 0.901150 2.712446 101 V 0.931278 2.570293 102 V 0.937633 2.632328 103 V 0.950506 2.719467 104 V 0.960047 2.820583 105 V 0.975167 2.352336 106 V 1.015759 2.524122 107 V 1.040539 2.861663 108 V 1.069874 2.870409 109 V 1.081862 2.383109 110 V 1.088266 3.089180 111 V 1.115406 2.485977 112 V 1.145181 3.382676 113 V 1.154910 3.057225 114 V 1.166211 2.736390 115 V 1.190937 2.722332 116 V 1.214763 2.543417 117 V 1.246335 2.429100 118 V 1.282642 2.755725 119 V 1.305499 2.686583 120 V 1.385830 2.586474 121 V 1.403726 2.652797 122 V 1.424314 2.583006 123 V 1.441822 2.647222 124 V 1.465358 2.785352 125 V 1.477673 2.759995 126 V 1.489889 2.719829 127 V 1.531343 2.832289 128 V 1.631053 2.913416 129 V 1.696099 3.001736 130 V 1.725510 2.992591 131 V 1.752330 3.046175 132 V 1.777608 3.031776 133 V 1.789051 3.036685 134 V 1.805640 3.179169 135 V 1.832890 2.901163 136 V 1.856650 3.074374 137 V 1.864225 3.210009 138 V 1.881937 3.153730 139 V 1.903475 3.317774 140 V 1.904429 3.322035 141 V 1.917349 3.201153 142 V 1.933407 3.413587 143 V 1.989810 3.560108 144 V 2.021752 3.437676 145 V 2.044212 3.491347 146 V 2.058554 3.552175 147 V 2.079064 3.511404 148 V 2.093759 3.497308 149 V 2.123980 3.460588 150 V 2.143263 3.497058 151 V 2.193417 3.525416 152 V 2.227978 3.617902 153 V 2.239825 3.744221 154 V 2.273424 3.735240 155 V 2.286316 3.654007 156 V 2.296060 3.621511 157 V 2.306089 3.748515 158 V 2.323707 3.660036 159 V 2.359613 3.776576 160 V 2.438703 3.992784 161 V 2.477051 4.339502 162 V 2.514185 3.965329 163 V 2.594845 4.127937 164 V 2.636498 4.274468 165 V 2.646431 3.983043 166 V 2.719181 4.421593 167 V 2.735164 4.539899 168 V 2.758211 4.583094 169 V 2.779531 4.744028 170 V 2.785679 4.781947 171 V 2.829630 4.553778 172 V 2.934609 4.591574 173 V 3.086154 4.992416 174 V 3.399293 5.277635 175 V 3.756171 10.226073 176 V 3.955295 12.280135 177 V 4.021656 11.008285 178 V 4.077130 10.219936 179 V 4.105992 10.234991 180 V 4.126655 10.336869 181 V 4.257682 10.438536 182 V 4.285977 10.333872 183 V 4.367315 10.192148 184 V 4.432342 10.293920 185 V 4.721430 10.459125 Total kinetic energy from orbitals= 8.525936139176D+02 1|1| IMPERIAL COLLEGE-CHWS-280|FOpt|RB3LYP|6-31G(d)|C8H8O2S1|MDF14|15- Nov-2016|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine pop=full gfprint||Title Card Required||0,1|C,-0.6634082414,- 0.6850715502,0.2201481154|C,-0.886372414,0.7036575168,0.2318534869|H,- 1.5680428449,-2.6250644465,-0.0183697375|C,-1.7393780471,-1.5514251,0. 0052076365|C,-2.1762230583,1.2037494745,0.0507455978|C,-3.2507577418,0 .3312954358,-0.1303661552|C,-3.0300124744,-1.0467724491,-0.1601356532| H,-2.3393052444,2.2789700316,0.0439228922|H,-4.2538552979,0.7265569388 ,-0.2639425334|H,-3.860991213,-1.7291032017,-0.3160784874|S,2.11676616 9,-0.2621660251,-0.398392144|O,3.1332733444,-0.0906880928,0.678557529| O,1.2849757753,1.1700154092,-0.6744625475|C,0.3275289398,1.5840251989, 0.3385133428|H,0.8092536793,1.5335802639,1.3240999391|H,0.1019560618,2 .6305030424,0.1206489813|C,0.7241990227,-1.1880690925,0.4791330256|H,1 .0262716337,-1.0588855774,1.5261966942|H,0.8474889511,-2.2433147766,0. 2160790173||Version=EM64W-G09RevD.01|State=1-A|HF=-858.2497915|RMSD=8. 586e-009|RMSF=2.819e-005|Dipole=-1.592537,-0.3248219,0.0487327|Quadrup ole=-5.2585324,6.7828495,-1.5243171,-1.7760341,-1.2062783,1.3619972|PG =C01 [X(C8H8O2S1)]||@ Fatherhood is pretending the present you love most is soap-on-a-rope. -- Bill Cosby Job cpu time: 0 days 0 hours 8 minutes 30.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 15 13:40:24 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\product_xyl_B3LYPopt_min.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6634082414,-0.6850715502,0.2201481154 C,0,-0.886372414,0.7036575168,0.2318534869 H,0,-1.5680428449,-2.6250644465,-0.0183697375 C,0,-1.7393780471,-1.5514251,0.0052076365 C,0,-2.1762230583,1.2037494745,0.0507455978 C,0,-3.2507577418,0.3312954358,-0.1303661552 C,0,-3.0300124744,-1.0467724491,-0.1601356532 H,0,-2.3393052444,2.2789700316,0.0439228922 H,0,-4.2538552979,0.7265569388,-0.2639425334 H,0,-3.860991213,-1.7291032017,-0.3160784874 S,0,2.116766169,-0.2621660251,-0.398392144 O,0,3.1332733444,-0.0906880928,0.678557529 O,0,1.2849757753,1.1700154092,-0.6744625475 C,0,0.3275289398,1.5840251989,0.3385133428 H,0,0.8092536793,1.5335802639,1.3240999391 H,0,0.1019560618,2.6305030424,0.1206489813 C,0,0.7241990227,-1.1880690925,0.4791330256 H,0,1.0262716337,-1.0588855774,1.5261966942 H,0,0.8474889511,-2.2433147766,0.2160790173 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4066 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.398 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.4985 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.3952 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.5033 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.0875 calculate D2E/DX2 analytically ! ! R7 R(4,7) 1.3956 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.3959 calculate D2E/DX2 analytically ! ! R9 R(5,8) 1.0875 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.396 calculate D2E/DX2 analytically ! ! R11 R(6,9) 1.0864 calculate D2E/DX2 analytically ! ! R12 R(7,10) 1.0865 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.4908 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.6791 calculate D2E/DX2 analytically ! ! R15 R(11,17) 1.8885 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.454 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0982 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0925 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0974 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0945 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 119.4142 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 118.4738 calculate D2E/DX2 analytically ! ! A3 A(4,1,17) 122.089 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 119.9575 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 116.7938 calculate D2E/DX2 analytically ! ! A6 A(5,2,14) 123.0799 calculate D2E/DX2 analytically ! ! A7 A(1,4,3) 119.5963 calculate D2E/DX2 analytically ! ! A8 A(1,4,7) 120.3893 calculate D2E/DX2 analytically ! ! A9 A(3,4,7) 120.0085 calculate D2E/DX2 analytically ! ! A10 A(2,5,6) 120.2953 calculate D2E/DX2 analytically ! ! A11 A(2,5,8) 119.592 calculate D2E/DX2 analytically ! ! A12 A(6,5,8) 120.111 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 119.8701 calculate D2E/DX2 analytically ! ! A14 A(5,6,9) 119.9537 calculate D2E/DX2 analytically ! ! A15 A(7,6,9) 120.1687 calculate D2E/DX2 analytically ! ! A16 A(4,7,6) 120.0447 calculate D2E/DX2 analytically ! ! A17 A(4,7,10) 119.8162 calculate D2E/DX2 analytically ! ! A18 A(6,7,10) 120.1386 calculate D2E/DX2 analytically ! ! A19 A(12,11,13) 111.0048 calculate D2E/DX2 analytically ! ! A20 A(12,11,17) 102.9151 calculate D2E/DX2 analytically ! ! A21 A(13,11,17) 97.429 calculate D2E/DX2 analytically ! ! A22 A(11,13,14) 117.0343 calculate D2E/DX2 analytically ! ! A23 A(2,14,13) 108.393 calculate D2E/DX2 analytically ! ! A24 A(2,14,15) 113.0157 calculate D2E/DX2 analytically ! ! A25 A(2,14,16) 112.3391 calculate D2E/DX2 analytically ! ! A26 A(13,14,15) 108.8635 calculate D2E/DX2 analytically ! ! A27 A(13,14,16) 105.651 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 108.2738 calculate D2E/DX2 analytically ! ! A29 A(1,17,11) 115.9719 calculate D2E/DX2 analytically ! ! A30 A(1,17,18) 112.3509 calculate D2E/DX2 analytically ! ! A31 A(1,17,19) 112.7304 calculate D2E/DX2 analytically ! ! A32 A(11,17,18) 100.5247 calculate D2E/DX2 analytically ! ! A33 A(11,17,19) 106.1379 calculate D2E/DX2 analytically ! ! A34 A(18,17,19) 108.1681 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) 0.9981 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) -174.4243 calculate D2E/DX2 analytically ! ! D3 D(17,1,2,5) -177.292 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,14) 7.2857 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) 179.1434 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,7) -1.7401 calculate D2E/DX2 analytically ! ! D7 D(17,1,4,3) -2.6308 calculate D2E/DX2 analytically ! ! D8 D(17,1,4,7) 176.4857 calculate D2E/DX2 analytically ! ! D9 D(2,1,17,11) -43.6204 calculate D2E/DX2 analytically ! ! D10 D(2,1,17,18) 71.2125 calculate D2E/DX2 analytically ! ! D11 D(2,1,17,19) -166.2552 calculate D2E/DX2 analytically ! ! D12 D(4,1,17,11) 138.1378 calculate D2E/DX2 analytically ! ! D13 D(4,1,17,18) -107.0293 calculate D2E/DX2 analytically ! ! D14 D(4,1,17,19) 15.503 calculate D2E/DX2 analytically ! ! D15 D(1,2,5,6) 0.5795 calculate D2E/DX2 analytically ! ! D16 D(1,2,5,8) -178.9615 calculate D2E/DX2 analytically ! ! D17 D(14,2,5,6) 175.7022 calculate D2E/DX2 analytically ! ! D18 D(14,2,5,8) -3.8388 calculate D2E/DX2 analytically ! ! D19 D(1,2,14,13) 50.9583 calculate D2E/DX2 analytically ! ! D20 D(1,2,14,15) -69.8017 calculate D2E/DX2 analytically ! ! D21 D(1,2,14,16) 167.3184 calculate D2E/DX2 analytically ! ! D22 D(5,2,14,13) -124.3081 calculate D2E/DX2 analytically ! ! D23 D(5,2,14,15) 114.9319 calculate D2E/DX2 analytically ! ! D24 D(5,2,14,16) -7.948 calculate D2E/DX2 analytically ! ! D25 D(1,4,7,6) 0.9046 calculate D2E/DX2 analytically ! ! D26 D(1,4,7,10) -179.3491 calculate D2E/DX2 analytically ! ! D27 D(3,4,7,6) -179.9825 calculate D2E/DX2 analytically ! ! D28 D(3,4,7,10) -0.2362 calculate D2E/DX2 analytically ! ! D29 D(2,5,6,7) -1.4251 calculate D2E/DX2 analytically ! ! D30 D(2,5,6,9) 179.5715 calculate D2E/DX2 analytically ! ! D31 D(8,5,6,7) 178.1136 calculate D2E/DX2 analytically ! ! D32 D(8,5,6,9) -0.8899 calculate D2E/DX2 analytically ! ! D33 D(5,6,7,4) 0.6848 calculate D2E/DX2 analytically ! ! D34 D(5,6,7,10) -179.0607 calculate D2E/DX2 analytically ! ! D35 D(9,6,7,4) 179.6861 calculate D2E/DX2 analytically ! ! D36 D(9,6,7,10) -0.0594 calculate D2E/DX2 analytically ! ! D37 D(12,11,13,14) -72.5067 calculate D2E/DX2 analytically ! ! D38 D(17,11,13,14) 34.4416 calculate D2E/DX2 analytically ! ! D39 D(12,11,17,1) 135.0123 calculate D2E/DX2 analytically ! ! D40 D(12,11,17,18) 13.6306 calculate D2E/DX2 analytically ! ! D41 D(12,11,17,19) -98.9454 calculate D2E/DX2 analytically ! ! D42 D(13,11,17,1) 21.3864 calculate D2E/DX2 analytically ! ! D43 D(13,11,17,18) -99.9953 calculate D2E/DX2 analytically ! ! D44 D(13,11,17,19) 147.4287 calculate D2E/DX2 analytically ! ! D45 D(11,13,14,2) -74.1222 calculate D2E/DX2 analytically ! ! D46 D(11,13,14,15) 49.1782 calculate D2E/DX2 analytically ! ! D47 D(11,13,14,16) 165.2716 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 -0.663408 -0.685072 0.220148 2 6 0 -0.886372 0.703658 0.231853 3 1 0 -1.568043 -2.625064 -0.018370 4 6 0 -1.739378 -1.551425 0.005208 5 6 0 -2.176223 1.203749 0.050746 6 6 0 -3.250758 0.331295 -0.130366 7 6 0 -3.030012 -1.046772 -0.160136 8 1 0 -2.339305 2.278970 0.043923 9 1 0 -4.253855 0.726557 -0.263943 10 1 0 -3.860991 -1.729103 -0.316078 11 16 0 2.116766 -0.262166 -0.398392 12 8 0 3.133273 -0.090688 0.678558 13 8 0 1.284976 1.170015 -0.674463 14 6 0 0.327529 1.584025 0.338513 15 1 0 0.809254 1.533580 1.324100 16 1 0 0.101956 2.630503 0.120649 17 6 0 0.724199 -1.188069 0.479133 18 1 0 1.026272 -1.058886 1.526197 19 1 0 0.847489 -2.243315 0.216079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406563 0.000000 3 H 2.153794 3.407004 0.000000 4 C 1.398027 2.421649 1.087480 0.000000 5 C 2.425892 1.395208 3.877432 2.789963 0.000000 6 C 2.801828 2.420780 3.403548 2.418116 1.395923 7 C 2.424100 2.795148 2.156028 1.395618 2.416253 8 H 3.409579 2.151265 4.964703 3.877285 1.087539 9 H 3.888232 3.403862 4.302007 3.403563 2.154831 10 H 3.406182 3.881612 2.479716 2.153146 3.402151 11 S 2.879377 3.216965 4.393805 4.085943 4.558551 12 O 3.870171 4.121660 5.386199 5.131265 5.500952 13 O 2.835115 2.398677 4.792995 4.124913 3.536518 14 C 2.478864 1.503323 4.630010 3.770178 2.548763 15 H 2.882683 2.181037 4.974745 4.213343 3.262406 16 H 3.404221 2.168385 5.516268 4.570816 2.688980 17 C 1.498510 2.496741 2.750789 2.534925 3.783749 18 H 2.168068 2.905183 3.401333 3.194499 4.189564 19 H 2.170472 3.419235 2.456724 2.686086 4.588292 6 7 8 9 10 6 C 0.000000 7 C 1.395953 0.000000 8 H 2.157443 3.402834 0.000000 9 H 1.086406 2.157143 2.484003 0.000000 10 H 2.156877 1.086471 4.302299 2.487434 0.000000 11 S 5.406880 5.211689 5.148746 6.448292 6.155669 12 O 6.448898 6.293139 5.997262 7.491720 7.252134 13 O 4.644607 4.878299 3.857625 5.571699 5.917289 14 C 3.820120 4.294512 2.771595 4.699711 5.380429 15 H 4.477126 4.858100 3.479638 5.367331 5.928446 16 H 4.073089 4.838432 2.467634 4.769278 5.907779 17 C 4.298865 3.810870 4.647023 5.385070 4.684981 18 H 4.792680 4.392870 4.966440 5.854242 5.265787 19 H 4.852244 4.075324 5.535012 5.922354 4.766276 11 12 13 14 15 11 S 0.000000 12 O 1.490809 0.000000 13 O 1.679057 2.614621 0.000000 14 C 2.674476 3.285193 1.454039 0.000000 15 H 2.810920 2.907927 2.086323 1.098173 0.000000 16 H 3.563200 4.111572 2.040775 1.092458 1.775332 17 C 1.888542 2.654742 2.684365 2.803859 2.851066 18 H 2.351166 2.468877 3.142901 2.980572 2.609371 19 H 2.431787 3.173720 3.554614 3.864438 3.936256 16 17 18 19 16 H 0.000000 17 C 3.885510 0.000000 18 H 4.054813 1.097396 0.000000 19 H 4.931432 1.094505 1.775174 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 -0.639992 -0.667850 0.175029 2 6 0 -0.804752 0.726968 0.250898 3 1 0 -1.628922 -2.557135 -0.127374 4 6 0 -1.754981 -1.479465 -0.054230 5 6 0 -2.075929 1.286591 0.118465 6 6 0 -3.189089 0.467350 -0.077295 7 6 0 -3.026449 -0.915946 -0.170704 8 1 0 -2.194261 2.366831 0.161138 9 1 0 -4.177260 0.908579 -0.172754 10 1 0 -3.887920 -1.556418 -0.338284 11 16 0 2.142986 -0.331873 -0.482972 12 8 0 3.186216 -0.249120 0.578788 13 8 0 1.366325 1.143675 -0.679926 14 6 0 0.446530 1.551686 0.369708 15 1 0 0.944558 1.438675 1.341912 16 1 0 0.260529 2.614995 0.201659 17 6 0 0.730212 -1.237754 0.383077 18 1 0 1.057425 -1.166828 1.428151 19 1 0 0.804447 -2.284648 0.072524 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4805144 0.6709508 0.5626481 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.209409608976 -1.262052989792 0.330757238767 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.209409608976 -1.262052989792 0.330757238767 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.209409608976 -1.262052989792 0.330757238767 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.209409608976 -1.262052989792 0.330757238767 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.520760354906 1.373770602683 0.474128560784 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.520760354906 1.373770602683 0.474128560784 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.520760354906 1.373770602683 0.474128560784 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.520760354906 1.373770602683 0.474128560784 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 -3.078215793762 -4.832284028586 -0.240702071935 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 -3.078215793762 -4.832284028586 -0.240702071935 0.1612777588D+00 0.1000000000D+01 Atom C4 Shell 11 S 6 bf 33 - 33 -3.316433166062 -2.795783361200 -0.102479199024 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 12 SP 3 bf 34 - 37 -3.316433166062 -2.795783361200 -0.102479199024 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 13 SP 1 bf 38 - 41 -3.316433166062 -2.795783361200 -0.102479199024 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 14 D 1 bf 42 - 47 -3.316433166062 -2.795783361200 -0.102479199024 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 15 S 6 bf 48 - 48 -3.922936539849 2.431304111792 0.223866104825 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 16 SP 3 bf 49 - 52 -3.922936539849 2.431304111792 0.223866104825 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 17 SP 1 bf 53 - 56 -3.922936539849 2.431304111792 0.223866104825 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 18 D 1 bf 57 - 62 -3.922936539849 2.431304111792 0.223866104825 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 19 S 6 bf 63 - 63 -6.026504018702 0.883163726071 -0.146066878437 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 20 SP 3 bf 64 - 67 -6.026504018702 0.883163726071 -0.146066878437 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 21 SP 1 bf 68 - 71 -6.026504018702 0.883163726071 -0.146066878437 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 22 D 1 bf 72 - 77 -6.026504018702 0.883163726071 -0.146066878437 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 23 S 6 bf 78 - 78 -5.719159088499 -1.730887532477 -0.322584467098 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 24 SP 3 bf 79 - 82 -5.719159088499 -1.730887532477 -0.322584467098 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 25 SP 1 bf 83 - 86 -5.719159088499 -1.730887532477 -0.322584467098 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 26 D 1 bf 87 - 92 -5.719159088499 -1.730887532477 -0.322584467098 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -4.146552096674 4.472661497411 0.304507612144 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -4.146552096674 4.472661497411 0.304507612144 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -7.893878252454 1.716965416794 -0.326458428726 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -7.893878252454 1.716965416794 -0.326458428726 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -7.347103402491 -2.941203324349 -0.639264297824 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -7.347103402491 -2.941203324349 -0.639264297824 0.1612777588D+00 0.1000000000D+01 Atom S11 Shell 33 S 6 bf 99 - 99 4.049656030545 -0.627149290695 -0.912685277332 0.2191710000D+05 0.1869240849D-02 0.3301490000D+04 0.1423030646D-01 0.7541460000D+03 0.6969623166D-01 0.2127110000D+03 0.2384871083D+00 0.6798960000D+02 0.4833072195D+00 0.2305150000D+02 0.3380741536D+00 Atom S11 Shell 34 SP 6 bf 100 - 103 4.049656030545 -0.627149290695 -0.912685277332 0.4237350000D+03 -0.2376770499D-02 0.4061009982D-02 0.1007100000D+03 -0.3169300665D-01 0.3068129986D-01 0.3215990000D+02 -0.1133170238D+00 0.1304519994D+00 0.1180790000D+02 0.5609001177D-01 0.3272049985D+00 0.4631100000D+01 0.5922551243D+00 0.4528509980D+00 0.1870250000D+01 0.4550060955D+00 0.2560419989D+00 Atom S11 Shell 35 SP 3 bf 104 - 107 4.049656030545 -0.627149290695 -0.912685277332 0.2615840000D+01 -0.2503731142D+00 -0.1451048955D-01 0.9221670000D+00 0.6695676310D-01 0.3102627765D+00 0.3412870000D+00 0.1054506269D+01 0.7544824565D+00 Atom S11 Shell 36 SP 1 bf 108 - 111 4.049656030545 -0.627149290695 -0.912685277332 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 Atom S11 Shell 37 D 1 bf 112 - 117 4.049656030545 -0.627149290695 -0.912685277332 0.6500000000D+00 0.1000000000D+01 Atom O12 Shell 38 S 6 bf 118 - 118 6.021075263821 -0.470768468654 1.093750907044 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O12 Shell 39 SP 3 bf 119 - 122 6.021075263821 -0.470768468654 1.093750907044 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O12 Shell 40 SP 1 bf 123 - 126 6.021075263821 -0.470768468654 1.093750907044 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O12 Shell 41 D 1 bf 127 - 132 6.021075263821 -0.470768468654 1.093750907044 0.8000000000D+00 0.1000000000D+01 Atom O13 Shell 42 S 6 bf 133 - 133 2.581979887573 2.161231792778 -1.284873907267 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O13 Shell 43 SP 3 bf 134 - 137 2.581979887573 2.161231792778 -1.284873907267 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O13 Shell 44 SP 1 bf 138 - 141 2.581979887573 2.161231792778 -1.284873907267 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O13 Shell 45 D 1 bf 142 - 147 2.581979887573 2.161231792778 -1.284873907267 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 46 S 6 bf 148 - 148 0.843818611449 2.932261228594 0.698647408328 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 47 SP 3 bf 149 - 152 0.843818611449 2.932261228594 0.698647408328 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 48 SP 1 bf 153 - 156 0.843818611449 2.932261228594 0.698647408328 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 49 D 1 bf 157 - 162 0.843818611449 2.932261228594 0.698647408328 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 50 S 3 bf 163 - 163 1.784955391293 2.718700962353 2.535846886507 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 51 S 1 bf 164 - 164 1.784955391293 2.718700962353 2.535846886507 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 52 S 3 bf 165 - 165 0.492327760978 4.941624888011 0.381080427123 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 53 S 1 bf 166 - 166 0.492327760978 4.941624888011 0.381080427123 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 54 S 6 bf 167 - 167 1.379900767869 -2.339015704366 0.723910285520 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 55 SP 3 bf 168 - 171 1.379900767869 -2.339015704366 0.723910285520 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 56 SP 1 bf 172 - 175 1.379900767869 -2.339015704366 0.723910285520 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 57 D 1 bf 176 - 181 1.379900767869 -2.339015704366 0.723910285520 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 58 S 3 bf 182 - 182 1.998243861055 -2.204985067570 2.698813949971 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 59 S 1 bf 183 - 183 1.998243861055 -2.204985067570 2.698813949971 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 60 S 3 bf 184 - 184 1.520185218232 -4.317358773756 0.137050039844 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 61 S 1 bf 185 - 185 1.520185218232 -4.317358773756 0.137050039844 0.1612777588D+00 0.1000000000D+01 There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 699.3395556517 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.12D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\product_xyl_B3LYPopt_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=151355679. 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(RB3LYP) = -858.249791543 A.U. after 1 cycles NFock= 1 Conv=0.61D-08 -V/T= 2.0066 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 185 NBasis= 185 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 185 NOA= 44 NOB= 44 NVA= 141 NVB= 141 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. Keep R1 ints in memory in canonical form, NReq=151239624. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.03D-14 1.67D-09 XBig12= 1.65D+02 6.46D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.03D-14 1.67D-09 XBig12= 2.45D+01 9.28D-01. 57 vectors produced by pass 2 Test12= 1.03D-14 1.67D-09 XBig12= 2.71D-01 6.49D-02. 57 vectors produced by pass 3 Test12= 1.03D-14 1.67D-09 XBig12= 1.94D-03 4.86D-03. 57 vectors produced by pass 4 Test12= 1.03D-14 1.67D-09 XBig12= 3.97D-06 2.62D-04. 48 vectors produced by pass 5 Test12= 1.03D-14 1.67D-09 XBig12= 4.49D-09 6.28D-06. 7 vectors produced by pass 6 Test12= 1.03D-14 1.67D-09 XBig12= 3.45D-12 1.90D-07. 3 vectors produced by pass 7 Test12= 1.03D-14 1.67D-09 XBig12= 2.33D-15 6.70D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 343 with 60 vectors. Isotropic polarizability for W= 0.000000 100.80 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) (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) (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) (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) (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) (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 -- -89.02446 -19.18412 -19.12772 -10.25538 -10.22431 Alpha occ. eigenvalues -- -10.21626 -10.20961 -10.20535 -10.20481 -10.20371 Alpha occ. eigenvalues -- -10.20315 -8.06570 -6.03130 -6.02835 -6.02280 Alpha occ. eigenvalues -- -1.07091 -1.00079 -0.87471 -0.79783 -0.78308 Alpha occ. eigenvalues -- -0.74024 -0.68834 -0.64183 -0.61764 -0.57183 Alpha occ. eigenvalues -- -0.52859 -0.50659 -0.50300 -0.46994 -0.45289 Alpha occ. eigenvalues -- -0.44450 -0.43895 -0.42707 -0.42247 -0.39431 Alpha occ. eigenvalues -- -0.37365 -0.36598 -0.35862 -0.34930 -0.30410 Alpha occ. eigenvalues -- -0.29284 -0.26693 -0.25867 -0.24083 Alpha virt. eigenvalues -- -0.02358 -0.01808 0.00904 0.04349 0.08157 Alpha virt. eigenvalues -- 0.08575 0.10005 0.11153 0.12473 0.13870 Alpha virt. eigenvalues -- 0.15253 0.15994 0.17764 0.18790 0.21526 Alpha virt. eigenvalues -- 0.23013 0.24965 0.29924 0.30470 0.32399 Alpha virt. eigenvalues -- 0.32600 0.34337 0.36294 0.40960 0.43019 Alpha virt. eigenvalues -- 0.46952 0.49607 0.50328 0.51159 0.51929 Alpha virt. eigenvalues -- 0.54748 0.55217 0.56481 0.57406 0.58394 Alpha virt. eigenvalues -- 0.59998 0.60563 0.61628 0.62299 0.63458 Alpha virt. eigenvalues -- 0.65932 0.69096 0.70479 0.71630 0.76132 Alpha virt. eigenvalues -- 0.79796 0.80541 0.80919 0.82444 0.82578 Alpha virt. eigenvalues -- 0.83053 0.84831 0.86241 0.88028 0.88235 Alpha virt. eigenvalues -- 0.90115 0.93128 0.93763 0.95051 0.96005 Alpha virt. eigenvalues -- 0.97517 1.01576 1.04054 1.06987 1.08186 Alpha virt. eigenvalues -- 1.08827 1.11541 1.14518 1.15491 1.16621 Alpha virt. eigenvalues -- 1.19094 1.21476 1.24633 1.28264 1.30550 Alpha virt. eigenvalues -- 1.38583 1.40373 1.42431 1.44182 1.46536 Alpha virt. eigenvalues -- 1.47767 1.48989 1.53134 1.63105 1.69610 Alpha virt. eigenvalues -- 1.72551 1.75233 1.77761 1.78905 1.80564 Alpha virt. eigenvalues -- 1.83289 1.85665 1.86422 1.88194 1.90348 Alpha virt. eigenvalues -- 1.90443 1.91735 1.93341 1.98981 2.02175 Alpha virt. eigenvalues -- 2.04421 2.05855 2.07906 2.09376 2.12398 Alpha virt. eigenvalues -- 2.14326 2.19342 2.22798 2.23982 2.27342 Alpha virt. eigenvalues -- 2.28632 2.29606 2.30609 2.32371 2.35961 Alpha virt. eigenvalues -- 2.43870 2.47705 2.51418 2.59484 2.63650 Alpha virt. eigenvalues -- 2.64643 2.71918 2.73516 2.75821 2.77953 Alpha virt. eigenvalues -- 2.78568 2.82963 2.93461 3.08615 3.39929 Alpha virt. eigenvalues -- 3.75617 3.95530 4.02166 4.07713 4.10599 Alpha virt. eigenvalues -- 4.12666 4.25768 4.28598 4.36731 4.43234 Alpha virt. eigenvalues -- 4.72143 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -89.02446 -19.18412 -19.12772 -10.25538 -10.22431 1 1 C 1S 0.00001 0.00001 0.00000 0.00001 0.01639 2 2S 0.00009 0.00001 0.00001 -0.00008 0.00068 3 2PX -0.00001 0.00005 0.00000 -0.00003 -0.00026 4 2PY 0.00000 0.00003 0.00001 -0.00009 0.00012 5 2PZ -0.00001 0.00000 -0.00002 -0.00003 -0.00006 6 3S -0.00066 -0.00002 0.00008 -0.00081 0.00366 7 3PX -0.00019 -0.00076 -0.00001 -0.00144 0.00362 8 3PY 0.00021 -0.00011 0.00014 0.00189 -0.00161 9 3PZ 0.00005 -0.00013 0.00006 -0.00008 0.00054 10 4XX -0.00004 0.00001 -0.00002 0.00001 -0.00051 11 4YY 0.00001 0.00001 0.00002 0.00014 -0.00038 12 4ZZ 0.00002 0.00003 0.00000 -0.00005 -0.00027 13 4XY 0.00000 0.00005 0.00000 -0.00005 0.00014 14 4XZ 0.00000 0.00000 -0.00001 -0.00004 -0.00004 15 4YZ -0.00001 -0.00001 0.00000 0.00002 0.00002 16 2 C 1S 0.00001 0.00003 0.00001 0.00267 0.00023 17 2S 0.00005 0.00017 0.00003 -0.00020 0.00000 18 2PX 0.00002 0.00007 0.00002 -0.00020 -0.00011 19 2PY 0.00001 0.00001 -0.00001 -0.00020 0.00009 20 2PZ -0.00001 0.00000 0.00001 -0.00003 -0.00002 21 3S -0.00024 -0.00049 -0.00030 0.00540 -0.00157 22 3PX -0.00022 -0.00036 -0.00063 0.00414 -0.00015 23 3PY -0.00010 -0.00009 0.00015 0.00369 -0.00180 24 3PZ 0.00001 -0.00006 -0.00010 0.00035 -0.00008 25 4XX 0.00000 -0.00002 -0.00001 -0.00025 -0.00007 26 4YY 0.00001 0.00005 0.00000 -0.00032 0.00011 27 4ZZ 0.00003 0.00004 0.00001 -0.00019 -0.00004 28 4XY 0.00000 -0.00003 0.00000 -0.00012 0.00004 29 4XZ 0.00001 0.00004 0.00000 -0.00002 0.00001 30 4YZ 0.00000 -0.00003 0.00000 -0.00004 0.00002 31 3 H 1S -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 32 2S 0.00001 -0.00010 -0.00005 -0.00005 -0.00003 33 4 C 1S 0.00000 0.00001 0.00000 -0.00003 0.00013 34 2S -0.00001 0.00005 0.00000 -0.00014 -0.00008 35 2PX 0.00000 -0.00003 -0.00001 -0.00002 -0.00005 36 2PY 0.00000 0.00000 0.00001 -0.00002 0.00005 37 2PZ 0.00000 0.00000 -0.00001 -0.00001 -0.00001 38 3S 0.00010 -0.00066 -0.00002 0.00080 0.00020 39 3PX 0.00022 -0.00002 0.00022 0.00072 0.00024 40 3PY 0.00002 -0.00041 -0.00011 0.00017 0.00020 41 3PZ 0.00002 -0.00003 0.00002 0.00012 0.00004 42 4XX 0.00001 -0.00001 0.00000 0.00002 -0.00005 43 4YY 0.00000 -0.00001 0.00000 -0.00002 0.00007 44 4ZZ 0.00000 0.00001 0.00000 -0.00006 -0.00006 45 4XY 0.00001 -0.00001 0.00001 0.00001 0.00005 46 4XZ 0.00000 0.00000 0.00000 0.00001 0.00001 47 4YZ 0.00000 0.00000 0.00000 0.00001 0.00001 48 5 C 1S 0.00000 0.00000 0.00000 -0.00003 -0.00005 49 2S 0.00001 0.00000 0.00002 -0.00004 -0.00019 50 2PX 0.00000 -0.00003 -0.00001 -0.00005 0.00001 51 2PY 0.00000 -0.00002 0.00000 -0.00006 0.00001 52 2PZ 0.00000 0.00002 -0.00001 0.00001 0.00001 53 3S -0.00001 -0.00009 -0.00043 0.00001 0.00158 54 3PX -0.00005 0.00016 -0.00012 -0.00028 0.00093 55 3PY 0.00006 0.00022 0.00020 -0.00048 -0.00041 56 3PZ -0.00003 -0.00003 0.00002 -0.00003 0.00007 57 4XX 0.00000 -0.00002 0.00000 -0.00006 0.00005 58 4YY -0.00001 -0.00001 0.00000 0.00006 -0.00002 59 4ZZ 0.00000 -0.00001 0.00001 -0.00005 -0.00007 60 4XY 0.00001 -0.00001 0.00000 -0.00008 -0.00002 61 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 62 4YZ 0.00000 -0.00001 0.00000 -0.00002 0.00001 63 6 C 1S 0.00000 0.00000 0.00000 -0.00003 0.00001 64 2S 0.00001 0.00001 -0.00001 -0.00013 0.00003 65 2PX 0.00001 0.00002 0.00001 -0.00003 -0.00001 66 2PY 0.00000 0.00001 0.00001 0.00001 0.00000 67 2PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 68 3S 0.00004 0.00003 0.00016 0.00054 -0.00051 69 3PX -0.00004 -0.00002 0.00005 0.00055 -0.00045 70 3PY -0.00006 0.00015 -0.00006 -0.00042 0.00046 71 3PZ 0.00000 0.00005 -0.00001 0.00007 -0.00002 72 4XX 0.00000 0.00001 0.00000 0.00002 -0.00001 73 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4ZZ 0.00001 0.00001 0.00000 -0.00006 0.00000 75 4XY 0.00000 0.00001 0.00000 0.00001 0.00000 76 4XZ 0.00000 0.00000 0.00000 0.00002 0.00000 77 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 7 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00003 79 2S 0.00001 -0.00001 0.00000 0.00001 -0.00012 80 2PX 0.00000 0.00002 0.00001 -0.00001 -0.00003 81 2PY 0.00001 -0.00001 0.00000 -0.00002 0.00000 82 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 83 3S 0.00004 0.00035 0.00010 -0.00032 0.00093 84 3PX 0.00002 0.00011 0.00007 -0.00011 0.00056 85 3PY -0.00012 0.00010 -0.00010 -0.00047 0.00036 86 3PZ -0.00001 0.00001 0.00000 -0.00004 0.00009 87 4XX 0.00000 0.00000 0.00001 0.00000 0.00002 88 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4ZZ 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0.00000 0.00000 0.00001 0.00000 0.00000 179 4XY 0.00000 0.00000 -0.00001 -0.00004 -0.00001 180 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 18 H 1S 0.00000 0.00000 0.00008 -0.00002 0.00018 183 2S 0.00020 -0.00007 0.00078 0.00021 0.00100 184 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00002 0.00000 0.00012 0.00001 0.00022 156 157 158 159 160 156 3PZ 0.06631 157 4XX 0.00000 0.00181 158 4YY 0.00000 -0.00023 0.00215 159 4ZZ 0.00000 -0.00018 -0.00035 0.00233 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00120 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 15 H 1S 0.04418 -0.00113 -0.00096 0.00459 0.00004 164 2S 0.03204 -0.00206 -0.00292 0.00578 0.00000 165 16 H 1S 0.00127 -0.00112 0.00732 -0.00112 0.00053 166 2S 0.00134 -0.00229 0.00621 -0.00271 0.00012 167 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00000 0.00000 0.00000 0.00000 169 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 170 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 171 2PZ -0.00031 0.00000 0.00000 0.00000 0.00000 172 3S 0.00002 0.00003 -0.00002 -0.00001 0.00001 173 3PX 0.00000 0.00000 -0.00001 0.00000 -0.00006 174 3PY 0.00002 -0.00002 -0.00001 0.00002 0.00001 175 3PZ -0.00132 0.00000 0.00000 0.00000 0.00000 176 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 177 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 18 H 1S -0.00012 0.00000 0.00000 0.00000 0.00000 183 2S -0.00079 0.00000 -0.00002 0.00002 0.00000 184 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S -0.00001 0.00000 0.00000 0.00000 0.00000 161 162 163 164 165 161 4XZ 0.00250 162 4YZ 0.00000 0.00082 163 15 H 1S 0.00322 0.00016 0.21680 164 2S 0.00065 0.00002 0.10639 0.15737 165 16 H 1S 0.00004 0.00035 -0.00049 -0.00803 0.21729 166 2S 0.00000 0.00004 -0.00678 -0.02270 0.10145 167 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00000 0.00000 0.00004 0.00000 169 2PX 0.00000 0.00000 0.00000 -0.00003 0.00000 170 2PY 0.00000 0.00000 0.00000 -0.00015 0.00000 171 2PZ 0.00000 0.00000 0.00000 0.00010 0.00000 172 3S 0.00000 0.00000 -0.00012 -0.00205 0.00000 173 3PX 0.00000 0.00000 -0.00001 -0.00010 0.00000 174 3PY 0.00000 0.00000 0.00028 0.00009 -0.00001 175 3PZ 0.00000 -0.00002 -0.00001 0.00066 0.00000 176 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 177 4YY 0.00000 0.00000 0.00000 -0.00002 0.00000 178 4ZZ 0.00000 0.00000 0.00000 0.00003 0.00000 179 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 182 18 H 1S 0.00000 0.00000 0.00000 0.00027 0.00000 183 2S 0.00000 -0.00001 0.00027 0.00355 0.00000 184 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00000 0.00000 0.00002 0.00000 166 167 168 169 170 166 2S 0.12609 167 17 C 1S 0.00000 2.05390 168 2S 0.00000 -0.01199 0.30116 169 2PX 0.00000 0.00000 0.00000 0.39339 170 2PY 0.00001 0.00000 0.00000 0.00000 0.40296 171 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 3S 0.00009 -0.04311 0.29029 0.00000 0.00000 173 3PX -0.00001 0.00000 0.00000 0.12285 0.00000 174 3PY 0.00008 0.00000 0.00000 0.00000 0.12525 175 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 176 4XX 0.00000 -0.00130 -0.00308 0.00000 0.00000 177 4YY 0.00000 -0.00145 0.00006 0.00000 0.00000 178 4ZZ 0.00000 -0.00142 -0.00045 0.00000 0.00000 179 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 18 H 1S 0.00000 -0.00174 0.02862 0.00857 0.00053 183 2S -0.00009 -0.00011 0.00810 0.00221 0.00002 184 19 H 1S 0.00000 -0.00175 0.02907 0.00036 0.08919 185 2S 0.00001 -0.00060 0.01148 0.00012 0.05118 171 172 173 174 175 171 2PZ 0.39540 172 3S 0.00000 0.64327 173 3PX 0.00000 0.00000 0.14272 174 3PY 0.00000 0.00000 0.00000 0.12875 175 3PZ 0.12668 0.00000 0.00000 0.00000 0.13835 176 4XX 0.00000 -0.00184 0.00000 0.00000 0.00000 177 4YY 0.00000 -0.00036 0.00000 0.00000 0.00000 178 4ZZ 0.00000 -0.00039 0.00000 0.00000 0.00000 179 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 18 H 1S 0.08679 0.03650 0.00624 0.00055 0.06296 183 2S 0.04960 -0.02919 0.00193 -0.00023 0.05994 184 19 H 1S 0.00827 0.02666 0.00041 0.06342 0.00543 185 2S 0.00397 -0.02064 0.00023 0.05816 0.00284 176 177 178 179 180 176 4XX 0.00129 177 4YY -0.00016 0.00153 178 4ZZ -0.00010 -0.00017 0.00144 179 4XY 0.00000 0.00000 0.00000 0.00076 180 4XZ 0.00000 0.00000 0.00000 0.00000 0.00112 181 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 18 H 1S -0.00088 -0.00083 0.00581 0.00002 0.00140 183 2S -0.00155 -0.00213 0.00485 0.00000 0.00032 184 19 H 1S -0.00099 0.00606 -0.00075 0.00009 0.00002 185 2S -0.00228 0.00494 -0.00152 0.00002 0.00000 181 182 183 184 185 181 4YZ 0.00052 182 18 H 1S 0.00006 0.20711 183 2S 0.00001 0.09147 0.12589 184 19 H 1S 0.00123 -0.00039 -0.00514 0.21153 185 2S 0.00023 -0.00500 -0.01079 0.09665 0.11821 Gross orbital populations: 1 1 1 C 1S 1.99193 2 2S 0.71163 3 2PX 0.72887 4 2PY 0.76126 5 2PZ 0.58970 6 3S 0.45203 7 3PX 0.09659 8 3PY 0.13079 9 3PZ 0.38705 10 4XX 0.00279 11 4YY 0.00201 12 4ZZ -0.02272 13 4XY 0.01294 14 4XZ 0.00543 15 4YZ 0.00611 16 2 C 1S 1.99193 17 2S 0.71465 18 2PX 0.75172 19 2PY 0.75071 20 2PZ 0.58293 21 3S 0.44854 22 3PX 0.09287 23 3PY 0.13390 24 3PZ 0.39255 25 4XX 0.00380 26 4YY 0.00201 27 4ZZ -0.02316 28 4XY 0.01305 29 4XZ 0.00562 30 4YZ 0.00533 31 3 H 1S 0.53284 32 2S 0.33478 33 4 C 1S 1.99191 34 2S 0.71091 35 2PX 0.75844 36 2PY 0.74666 37 2PZ 0.57178 38 3S 0.52524 39 3PX 0.19589 40 3PY 0.24042 41 3PZ 0.42941 42 4XX 0.00059 43 4YY 0.01388 44 4ZZ -0.02381 45 4XY 0.01083 46 4XZ 0.00627 47 4YZ 0.00223 48 5 C 1S 1.99190 49 2S 0.71059 50 2PX 0.75877 51 2PY 0.75048 52 2PZ 0.56916 53 3S 0.52424 54 3PX 0.20489 55 3PY 0.23424 56 3PZ 0.43081 57 4XX 0.00081 58 4YY 0.01433 59 4ZZ -0.02395 60 4XY 0.01052 61 4XZ 0.00630 62 4YZ 0.00218 63 6 C 1S 1.99189 64 2S 0.71134 65 2PX 0.75098 66 2PY 0.75906 67 2PZ 0.56612 68 3S 0.51843 69 3PX 0.22622 70 3PY 0.17447 71 3PZ 0.41864 72 4XX 0.01073 73 4YY 0.00153 74 4ZZ -0.02379 75 4XY 0.01279 76 4XZ 0.00284 77 4YZ 0.00552 78 7 C 1S 1.99189 79 2S 0.71140 80 2PX 0.75186 81 2PY 0.75776 82 2PZ 0.56664 83 3S 0.51713 84 3PX 0.21535 85 3PY 0.18620 86 3PZ 0.41740 87 4XX 0.00710 88 4YY 0.00343 89 4ZZ -0.02370 90 4XY 0.01406 91 4XZ 0.00380 92 4YZ 0.00491 93 8 H 1S 0.53257 94 2S 0.33295 95 9 H 1S 0.53267 96 2S 0.32999 97 10 H 1S 0.53268 98 2S 0.33004 99 11 S 1S 1.99864 100 2S 1.98937 101 2PX 1.98774 102 2PY 1.98733 103 2PZ 1.99024 104 3S 1.47023 105 3PX 0.82997 106 3PY 0.76524 107 3PZ 1.04536 108 4S 0.30466 109 4PX 0.10644 110 4PY 0.14362 111 4PZ 0.20516 112 5XX 0.02558 113 5YY 0.01313 114 5ZZ 0.02239 115 5XY 0.08299 116 5XZ 0.06087 117 5YZ 0.03735 118 12 O 1S 1.99273 119 2S 0.92279 120 2PX 0.92852 121 2PY 0.95404 122 2PZ 0.95221 123 3S 1.03851 124 3PX 0.55715 125 3PY 0.67098 126 3PZ 0.56027 127 4XX 0.00125 128 4YY -0.01124 129 4ZZ -0.00080 130 4XY 0.00461 131 4XZ 0.00821 132 4YZ 0.00451 133 13 O 1S 1.99254 134 2S 0.91307 135 2PX 0.97959 136 2PY 0.91184 137 2PZ 0.97482 138 3S 0.99909 139 3PX 0.60439 140 3PY 0.54808 141 3PZ 0.59596 142 4XX -0.00154 143 4YY 0.00845 144 4ZZ -0.00536 145 4XY 0.00461 146 4XZ 0.00563 147 4YZ 0.00492 148 14 C 1S 1.99217 149 2S 0.69059 150 2PX 0.66179 151 2PY 0.73502 152 2PZ 0.65770 153 3S 0.58128 154 3PX 0.22748 155 3PY 0.32127 156 3PZ 0.24522 157 4XX -0.00079 158 4YY 0.00878 159 4ZZ 0.00648 160 4XY 0.00986 161 4XZ 0.01786 162 4YZ 0.00579 163 15 H 1S 0.52969 164 2S 0.29653 165 16 H 1S 0.53210 166 2S 0.29378 167 17 C 1S 1.99220 168 2S 0.67735 169 2PX 0.68739 170 2PY 0.70746 171 2PZ 0.69689 172 3S 0.71961 173 3PX 0.31209 174 3PY 0.38481 175 3PZ 0.40372 176 4XX -0.00016 177 4YY 0.00658 178 4ZZ 0.00445 179 4XY 0.00624 180 4XZ 0.00802 181 4YZ 0.00336 182 18 H 1S 0.51348 183 2S 0.26777 184 19 H 1S 0.52294 185 2S 0.28770 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.793090 0.532371 -0.041279 0.510974 -0.022020 -0.042338 2 C 0.532371 4.818172 0.005738 -0.025361 0.517623 -0.017831 3 H -0.041279 0.005738 0.598139 0.352242 0.000588 0.004521 4 C 0.510974 -0.025361 0.352242 4.995698 -0.058514 -0.026278 5 C -0.022020 0.517623 0.000588 -0.058514 4.991187 0.515112 6 C -0.042338 -0.017831 0.004521 -0.026278 0.515112 4.866928 7 C -0.019425 -0.042897 -0.043430 0.519283 -0.026826 0.546630 8 H 0.005058 -0.038965 0.000019 0.000739 0.351972 -0.043186 9 H 0.000993 0.003552 -0.000181 0.004369 -0.038644 0.358011 10 H 0.003643 0.000980 -0.005265 -0.038886 0.004365 -0.041130 11 S -0.020729 -0.005490 0.000093 -0.001994 0.000318 -0.000049 12 O 0.001495 0.000281 0.000001 -0.000040 -0.000003 0.000000 13 O 0.003771 -0.052015 0.000012 0.000613 0.000338 -0.000052 14 C -0.054928 0.317860 -0.000184 0.009273 -0.059784 0.006651 15 H -0.011559 -0.027446 0.000002 -0.000427 0.002708 -0.000220 16 H 0.004941 -0.040000 0.000003 -0.000064 -0.004100 0.000147 17 C 0.251812 -0.081135 -0.009833 -0.053922 0.011268 -0.000214 18 H -0.020629 -0.002523 0.000142 -0.002707 -0.000106 0.000042 19 H -0.018830 0.003540 0.006294 -0.004332 -0.000189 0.000017 7 8 9 10 11 12 1 C -0.019425 0.005058 0.000993 0.003643 -0.020729 0.001495 2 C -0.042897 -0.038965 0.003552 0.000980 -0.005490 0.000281 3 H -0.043430 0.000019 -0.000181 -0.005265 0.000093 0.000001 4 C 0.519283 0.000739 0.004369 -0.038886 -0.001994 -0.000040 5 C -0.026826 0.351972 -0.038644 0.004365 0.000318 -0.000003 6 C 0.546630 -0.043186 0.358011 -0.041130 -0.000049 0.000000 7 C 4.864055 0.004296 -0.041186 0.357942 0.000001 0.000000 8 H 0.004296 0.593197 -0.005013 -0.000185 -0.000006 0.000000 9 H -0.041186 -0.005013 0.586156 -0.005254 0.000001 0.000000 10 H 0.357942 -0.000185 -0.005254 0.586694 0.000000 0.000000 11 S 0.000001 -0.000006 0.000001 0.000000 14.670286 0.320051 12 O 0.000000 0.000000 0.000000 0.000000 0.320051 8.327383 13 O -0.000014 0.000054 0.000001 0.000000 0.028508 -0.033060 14 C -0.000058 -0.008463 -0.000159 0.000009 0.003516 -0.001546 15 H 0.000027 0.000094 0.000003 0.000000 -0.001605 0.008107 16 H -0.000011 0.006099 -0.000005 0.000000 0.001551 -0.000076 17 C 0.006907 -0.000187 0.000010 -0.000181 0.116178 -0.049643 18 H -0.000121 -0.000001 0.000000 0.000002 -0.028597 0.009079 19 H 0.000062 0.000003 0.000000 -0.000009 -0.015721 0.001720 13 14 15 16 17 18 1 C 0.003771 -0.054928 -0.011559 0.004941 0.251812 -0.020629 2 C -0.052015 0.317860 -0.027446 -0.040000 -0.081135 -0.002523 3 H 0.000012 -0.000184 0.000002 0.000003 -0.009833 0.000142 4 C 0.000613 0.009273 -0.000427 -0.000064 -0.053922 -0.002707 5 C 0.000338 -0.059784 0.002708 -0.004100 0.011268 -0.000106 6 C -0.000052 0.006651 -0.000220 0.000147 -0.000214 0.000042 7 C -0.000014 -0.000058 0.000027 -0.000011 0.006907 -0.000121 8 H 0.000054 -0.008463 0.000094 0.006099 -0.000187 -0.000001 9 H 0.000001 -0.000159 0.000003 -0.000005 0.000010 0.000000 10 H 0.000000 0.000009 0.000000 0.000000 -0.000181 0.000002 11 S 0.028508 0.003516 -0.001605 0.001551 0.116178 -0.028597 12 O -0.033060 -0.001546 0.008107 -0.000076 -0.049643 0.009079 13 O 8.487430 0.185376 -0.040413 -0.027342 -0.016291 -0.001952 14 C 0.185376 5.071408 0.345141 0.376377 -0.032012 0.001637 15 H -0.040413 0.345141 0.586956 -0.037992 -0.001283 0.004099 16 H -0.027342 0.376377 -0.037992 0.546285 0.000166 -0.000096 17 C -0.016291 -0.032012 -0.001283 0.000166 5.805189 0.328357 18 H -0.001952 0.001637 0.004099 -0.000096 0.328357 0.515936 19 H 0.001133 0.000375 0.000023 0.000005 0.334831 -0.021320 19 1 C -0.018830 2 C 0.003540 3 H 0.006294 4 C -0.004332 5 C -0.000189 6 C 0.000017 7 C 0.000062 8 H 0.000003 9 H 0.000000 10 H -0.000009 11 S -0.015721 12 O 0.001720 13 O 0.001133 14 C 0.000375 15 H 0.000023 16 H 0.000005 17 C 0.334831 18 H -0.021320 19 H 0.523044 Mulliken charges: 1 1 C 0.143588 2 C 0.133546 3 H 0.132376 4 C -0.180665 5 C -0.185293 6 C -0.126762 7 C -0.125234 8 H 0.134476 9 H 0.137346 10 H 0.137277 11 S 0.933687 12 O -0.583749 13 O -0.536096 14 C -0.160491 15 H 0.173785 16 H 0.174113 17 C -0.610015 18 H 0.218756 19 H 0.189355 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.143588 2 C 0.133546 4 C -0.048289 5 C -0.050818 6 C 0.010584 7 C 0.012043 11 S 0.933687 12 O -0.583749 13 O -0.536096 14 C 0.187407 17 C -0.201904 APT charges: 1 1 C 0.008073 2 C -0.058258 3 H 0.019237 4 C -0.033399 5 C -0.016420 6 C -0.018576 7 C -0.009838 8 H 0.019873 9 H 0.018511 10 H 0.016934 11 S 1.184300 12 O -0.697758 13 O -0.789693 14 C 0.466546 15 H -0.029523 16 H -0.017969 17 C -0.051895 18 H -0.015461 19 H 0.005314 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.008073 2 C -0.058258 4 C -0.014162 5 C 0.003453 6 C -0.000064 7 C 0.007096 11 S 1.184300 12 O -0.697758 13 O -0.789693 14 C 0.419055 17 C -0.062041 Electronic spatial extent (au): = 1953.4870 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0755 Y= -0.6647 Z= 0.1732 Tot= 4.1330 Quadrupole moment (field-independent basis, Debye-Ang): XX= -78.2885 YY= -61.8841 ZZ= -72.7907 XY= -1.6062 XZ= -1.5158 YZ= 2.4154 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.3007 YY= 9.1037 ZZ= -1.8029 XY= -1.6062 XZ= -1.5158 YZ= 2.4154 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -50.6590 YYY= 2.4530 ZZZ= 1.0677 XYY= 1.3625 XXY= 0.4839 XXZ= -16.7002 XZZ= 12.3920 YZZ= 0.5999 YYZ= 1.3433 XYZ= 1.6466 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1900.1190 YYYY= -498.1447 ZZZZ= -145.5506 XXXY= 9.6314 XXXZ= -27.4253 YYYX= -5.1367 YYYZ= 4.5201 ZZZX= 3.0899 ZZZY= -2.8254 XXYY= -377.1334 XXZZ= -356.0647 YYZZ= -121.3740 XXYZ= 7.5479 YYXZ= 5.1134 ZZXY= -0.2173 N-N= 6.993395556517D+02 E-N=-3.415292829225D+03 KE= 8.525936175540D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -89.024458 120.980537 2 O -19.184124 29.027286 3 O -19.127717 29.029684 4 O -10.255383 15.887116 5 O -10.224311 15.883262 6 O -10.216264 15.880850 7 O -10.209615 15.880433 8 O -10.205347 15.878922 9 O -10.204807 15.878819 10 O -10.203711 15.877466 11 O -10.203149 15.887455 12 O -8.065704 18.515187 13 O -6.031303 17.505902 14 O -6.028349 17.511652 15 O -6.022800 17.525254 16 O -1.070915 2.520234 17 O -1.000787 2.768835 18 O -0.874712 1.517256 19 O -0.797825 1.583141 20 O -0.783082 1.683284 21 O -0.740235 1.846085 22 O -0.688338 1.616154 23 O -0.641826 2.121395 24 O -0.617638 1.418687 25 O -0.571830 1.737260 26 O -0.528586 1.246700 27 O -0.506594 1.295204 28 O -0.502999 1.517104 29 O -0.469937 1.483827 30 O -0.452893 1.625843 31 O -0.444496 1.407000 32 O -0.438954 1.480686 33 O -0.427072 1.453375 34 O -0.422470 1.656123 35 O -0.394314 1.658988 36 O -0.373651 1.534909 37 O -0.365979 1.203374 38 O -0.358619 1.804655 39 O -0.349304 1.827603 40 O -0.304099 2.173982 41 O -0.292840 2.223058 42 O -0.266928 1.418160 43 O -0.258675 1.312278 44 O -0.240831 2.011785 45 V -0.023577 1.491658 46 V -0.018080 1.531517 47 V 0.009040 2.424196 48 V 0.043487 1.953079 49 V 0.081573 1.323290 50 V 0.085751 1.944669 51 V 0.100049 1.190821 52 V 0.111531 1.007786 53 V 0.124725 1.523490 54 V 0.138704 1.566680 55 V 0.152525 1.313723 56 V 0.159941 1.279153 57 V 0.177642 1.508078 58 V 0.187899 1.275866 59 V 0.215259 1.634508 60 V 0.230134 1.902379 61 V 0.249654 1.889102 62 V 0.299244 1.813416 63 V 0.304697 1.603774 64 V 0.323991 1.729709 65 V 0.325997 1.711298 66 V 0.343374 1.853272 67 V 0.362943 2.168842 68 V 0.409599 2.856095 69 V 0.430185 1.982941 70 V 0.469522 1.901533 71 V 0.496074 2.024973 72 V 0.503280 2.463047 73 V 0.511594 2.048318 74 V 0.519288 1.996873 75 V 0.547482 1.927657 76 V 0.552167 2.103485 77 V 0.564814 2.029049 78 V 0.574056 2.507388 79 V 0.583944 2.244272 80 V 0.599977 1.981005 81 V 0.605631 2.118892 82 V 0.616283 2.342426 83 V 0.622991 2.375881 84 V 0.634583 2.297758 85 V 0.659318 2.256409 86 V 0.690961 2.677006 87 V 0.704786 2.488733 88 V 0.716299 2.268933 89 V 0.761317 2.306652 90 V 0.797957 2.550649 91 V 0.805412 2.692153 92 V 0.809192 2.699469 93 V 0.824439 2.632652 94 V 0.825778 2.619469 95 V 0.830527 2.663481 96 V 0.848306 2.575538 97 V 0.862406 2.617000 98 V 0.880278 2.619885 99 V 0.882350 2.554702 100 V 0.901150 2.712445 101 V 0.931278 2.570292 102 V 0.937633 2.632329 103 V 0.950506 2.719467 104 V 0.960047 2.820582 105 V 0.975167 2.352337 106 V 1.015759 2.524122 107 V 1.040539 2.861663 108 V 1.069874 2.870411 109 V 1.081862 2.383108 110 V 1.088265 3.089180 111 V 1.115406 2.485976 112 V 1.145181 3.382678 113 V 1.154910 3.057230 114 V 1.166211 2.736383 115 V 1.190937 2.722331 116 V 1.214763 2.543417 117 V 1.246335 2.429100 118 V 1.282642 2.755726 119 V 1.305499 2.686583 120 V 1.385830 2.586474 121 V 1.403726 2.652797 122 V 1.424314 2.583006 123 V 1.441822 2.647222 124 V 1.465358 2.785354 125 V 1.477673 2.759994 126 V 1.489889 2.719829 127 V 1.531343 2.832289 128 V 1.631052 2.913416 129 V 1.696099 3.001736 130 V 1.725510 2.992591 131 V 1.752330 3.046174 132 V 1.777608 3.031776 133 V 1.789051 3.036685 134 V 1.805640 3.179169 135 V 1.832890 2.901163 136 V 1.856649 3.074374 137 V 1.864225 3.210009 138 V 1.881937 3.153731 139 V 1.903475 3.317764 140 V 1.904429 3.322044 141 V 1.917349 3.201154 142 V 1.933407 3.413587 143 V 1.989810 3.560108 144 V 2.021752 3.437675 145 V 2.044212 3.491347 146 V 2.058554 3.552176 147 V 2.079064 3.511404 148 V 2.093759 3.497308 149 V 2.123980 3.460588 150 V 2.143263 3.497058 151 V 2.193417 3.525417 152 V 2.227978 3.617902 153 V 2.239825 3.744220 154 V 2.273424 3.735240 155 V 2.286316 3.654007 156 V 2.296060 3.621512 157 V 2.306089 3.748514 158 V 2.323707 3.660036 159 V 2.359613 3.776576 160 V 2.438703 3.992784 161 V 2.477050 4.339502 162 V 2.514185 3.965329 163 V 2.594845 4.127938 164 V 2.636498 4.274468 165 V 2.646431 3.983043 166 V 2.719181 4.421593 167 V 2.735164 4.539899 168 V 2.758211 4.583094 169 V 2.779531 4.744034 170 V 2.785679 4.781941 171 V 2.829630 4.553778 172 V 2.934609 4.591574 173 V 3.086154 4.992416 174 V 3.399293 5.277635 175 V 3.756170 10.226073 176 V 3.955295 12.280135 177 V 4.021656 11.008285 178 V 4.077131 10.219936 179 V 4.105992 10.234991 180 V 4.126655 10.336869 181 V 4.257681 10.438536 182 V 4.285977 10.333872 183 V 4.367315 10.192148 184 V 4.432342 10.293920 185 V 4.721430 10.459125 Total kinetic energy from orbitals= 8.525936175540D+02 Exact polarizability: 142.301 -1.842 106.028 7.087 2.693 54.058 Approx polarizability: 218.175 -3.503 183.346 18.177 2.041 90.927 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 --- -6.1778 -3.2613 -0.0026 -0.0023 -0.0017 3.2986 Low frequencies --- 64.2610 131.6774 175.2223 Diagonal vibrational polarizability: 23.6981078 11.8537348 17.2882012 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 -- 64.2609 131.6772 175.2223 Red. masses -- 5.7653 6.4325 3.3512 Frc consts -- 0.0140 0.0657 0.0606 IR Inten -- 3.2518 2.4572 1.8470 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.15 0.02 -0.04 0.15 -0.01 -0.07 0.07 2 6 0.03 -0.03 -0.07 0.05 -0.04 0.22 0.03 -0.06 0.03 3 1 -0.07 0.01 -0.13 0.00 0.02 -0.18 -0.13 -0.05 0.30 4 6 -0.04 0.01 -0.07 0.03 0.02 -0.08 -0.06 -0.03 0.19 5 6 0.02 0.00 0.10 0.08 0.01 0.15 0.08 0.00 -0.15 6 6 -0.01 0.03 0.20 0.08 0.07 -0.08 0.05 0.05 -0.16 7 6 -0.05 0.03 0.11 0.06 0.07 -0.23 -0.03 0.03 0.10 8 1 0.05 0.00 0.16 0.11 0.02 0.22 0.15 0.02 -0.28 9 1 -0.02 0.05 0.34 0.11 0.10 -0.17 0.09 0.10 -0.32 10 1 -0.08 0.05 0.18 0.07 0.12 -0.45 -0.06 0.05 0.17 11 16 0.09 0.01 0.05 -0.06 -0.05 -0.01 0.00 0.06 -0.04 12 8 -0.16 0.16 0.28 -0.06 0.28 -0.03 -0.06 0.07 0.01 13 8 0.00 -0.07 -0.16 -0.19 -0.16 -0.18 -0.02 0.04 0.03 14 6 0.04 -0.03 -0.14 0.09 -0.09 0.06 0.03 -0.09 0.13 15 1 0.08 0.00 -0.16 0.32 -0.15 -0.07 0.06 -0.25 0.09 16 1 0.03 -0.03 -0.17 0.11 -0.07 0.12 0.04 -0.06 0.30 17 6 -0.01 -0.11 -0.23 0.01 -0.06 0.14 0.01 -0.11 -0.12 18 1 -0.07 -0.35 -0.20 0.07 0.00 0.12 0.10 -0.32 -0.14 19 1 -0.05 -0.05 -0.45 -0.01 -0.07 0.18 -0.02 -0.04 -0.35 4 5 6 A A A Frequencies -- 258.7327 302.7146 346.3987 Red. masses -- 5.1968 3.1322 4.0174 Frc consts -- 0.2050 0.1691 0.2840 IR Inten -- 4.0552 0.6265 3.5634 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.08 -0.13 -0.03 -0.01 0.10 0.00 0.18 -0.03 2 6 -0.05 -0.08 -0.13 -0.05 -0.01 0.09 -0.10 0.16 0.04 3 1 -0.24 -0.03 -0.09 -0.09 0.02 0.09 0.20 0.09 0.05 4 6 -0.14 -0.02 -0.09 -0.07 0.03 0.09 0.09 0.08 0.03 5 6 -0.01 0.01 -0.07 -0.07 -0.01 0.09 -0.16 0.07 -0.03 6 6 -0.08 0.08 0.07 -0.07 0.03 -0.07 -0.08 -0.06 -0.06 7 6 -0.14 0.07 0.06 -0.05 0.03 -0.08 0.03 -0.06 0.05 8 1 0.07 0.02 -0.05 -0.05 -0.01 0.10 -0.28 0.05 -0.05 9 1 -0.08 0.12 0.20 -0.04 0.05 -0.19 -0.12 -0.16 -0.11 10 1 -0.19 0.10 0.18 -0.02 0.03 -0.21 0.09 -0.15 0.11 11 16 0.09 -0.01 0.04 0.09 0.00 0.04 0.10 -0.04 -0.01 12 8 0.22 0.23 -0.12 0.18 0.01 -0.05 0.05 -0.04 0.04 13 8 0.04 -0.06 0.07 -0.01 -0.05 0.02 -0.13 -0.15 -0.05 14 6 -0.01 -0.18 0.07 -0.09 0.09 -0.10 0.05 -0.08 0.13 15 1 -0.10 -0.39 0.09 -0.10 0.39 -0.05 0.10 -0.44 0.06 16 1 0.07 -0.14 0.26 -0.18 0.03 -0.39 0.34 0.01 0.38 17 6 -0.03 0.02 0.10 0.00 -0.10 -0.09 0.00 0.10 -0.10 18 1 -0.18 0.23 0.13 0.03 -0.44 -0.07 0.00 -0.01 -0.09 19 1 0.09 -0.04 0.31 -0.09 -0.02 -0.40 -0.16 0.10 -0.13 7 8 9 A A A Frequencies -- 358.7415 403.3383 461.1727 Red. masses -- 4.1172 5.3149 4.0976 Frc consts -- 0.3122 0.5094 0.5135 IR Inten -- 6.9875 5.6626 4.9641 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.08 -0.04 -0.07 0.08 -0.01 -0.09 0.01 0.29 2 6 0.03 0.08 -0.02 0.01 0.08 -0.08 -0.01 0.03 0.13 3 1 0.19 0.07 -0.17 0.02 -0.02 0.40 0.05 0.07 -0.49 4 6 0.12 0.05 -0.10 -0.05 -0.01 0.18 -0.04 0.03 -0.15 5 6 0.02 0.03 -0.12 -0.10 -0.03 0.19 -0.03 -0.03 -0.18 6 6 0.04 -0.04 0.05 -0.04 -0.09 -0.06 -0.09 -0.06 0.13 7 6 0.08 -0.03 0.08 -0.03 -0.08 -0.13 -0.09 -0.05 -0.02 8 1 -0.02 0.03 -0.22 -0.24 -0.05 0.41 -0.06 -0.02 -0.51 9 1 0.01 -0.09 0.12 -0.04 -0.09 -0.13 -0.09 -0.05 0.22 10 1 0.09 -0.08 0.19 0.01 -0.10 -0.28 -0.06 -0.07 -0.12 11 16 -0.13 -0.10 0.07 -0.02 -0.10 -0.04 0.05 0.02 -0.05 12 8 0.03 0.16 -0.12 -0.07 0.17 -0.03 -0.02 0.00 0.02 13 8 0.00 -0.04 0.13 0.30 0.08 0.06 0.14 0.07 -0.06 14 6 0.00 0.10 0.04 0.15 -0.03 -0.02 0.10 -0.01 -0.01 15 1 -0.07 0.20 0.09 0.04 -0.21 0.02 0.16 -0.06 -0.05 16 1 0.02 0.09 -0.10 0.28 0.01 0.11 0.12 0.01 0.05 17 6 -0.04 -0.14 -0.05 -0.10 0.03 -0.03 -0.07 -0.04 0.06 18 1 -0.11 -0.55 0.00 -0.08 0.00 -0.03 0.15 -0.19 0.00 19 1 -0.21 -0.05 -0.41 -0.17 0.03 -0.05 -0.17 0.01 -0.11 10 11 12 A A A Frequencies -- 484.7789 513.7241 602.8640 Red. masses -- 3.8410 3.9179 5.7481 Frc consts -- 0.5318 0.6092 1.2309 IR Inten -- 13.4912 0.3858 10.2127 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.01 -0.07 0.01 -0.15 0.22 -0.01 -0.07 2 6 0.05 0.02 -0.11 0.06 0.01 0.24 0.06 -0.02 -0.03 3 1 0.01 -0.04 0.13 0.00 -0.02 -0.17 -0.11 0.23 0.07 4 6 -0.02 -0.03 0.04 -0.08 -0.03 -0.11 0.01 0.25 -0.03 5 6 0.03 -0.01 0.02 0.05 -0.07 0.06 -0.09 -0.20 0.02 6 6 0.04 -0.04 0.03 0.06 -0.05 -0.17 -0.27 0.02 -0.11 7 6 0.00 -0.04 -0.06 -0.13 -0.10 0.17 -0.13 0.06 0.05 8 1 -0.02 -0.02 0.11 -0.02 -0.07 -0.01 -0.05 -0.20 0.18 9 1 0.03 -0.03 0.11 0.13 0.05 -0.40 -0.22 0.14 -0.08 10 1 -0.02 -0.01 -0.10 -0.19 -0.07 0.37 0.02 -0.19 0.21 11 16 -0.08 0.08 0.14 0.00 -0.01 0.03 -0.01 -0.05 0.00 12 8 0.15 -0.10 -0.05 0.05 0.00 -0.01 -0.02 -0.01 0.02 13 8 -0.05 0.11 -0.20 0.02 0.03 -0.05 -0.02 0.14 -0.08 14 6 0.10 -0.04 -0.03 0.12 0.10 0.02 0.05 0.09 0.05 15 1 0.20 -0.41 -0.12 0.29 0.33 -0.04 0.11 -0.10 0.00 16 1 0.16 0.04 0.38 -0.01 0.05 -0.15 0.07 0.12 0.25 17 6 -0.08 -0.02 0.04 -0.10 0.07 -0.03 0.21 -0.19 0.13 18 1 -0.20 -0.43 0.11 -0.26 0.22 0.01 0.19 -0.13 0.13 19 1 -0.04 0.10 -0.37 0.00 0.03 0.13 0.23 -0.20 0.14 13 14 15 A A A Frequencies -- 616.5980 642.4447 676.8921 Red. masses -- 4.7612 5.6038 6.6150 Frc consts -- 1.0665 1.3627 1.7857 IR Inten -- 23.3099 28.0837 49.8671 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.06 -0.05 0.00 -0.03 0.02 0.00 0.05 2 6 -0.16 -0.09 0.09 -0.05 0.05 -0.05 -0.01 0.03 -0.11 3 1 0.04 -0.04 -0.36 0.07 -0.08 0.09 0.06 0.04 -0.05 4 6 0.10 -0.05 -0.10 0.05 -0.08 -0.04 0.06 0.05 -0.12 5 6 -0.11 0.11 0.09 -0.02 0.13 0.05 -0.07 0.03 0.12 6 6 -0.04 0.09 -0.12 0.11 0.01 -0.05 -0.01 0.01 -0.16 7 6 0.13 0.08 0.17 0.11 -0.01 0.05 0.03 -0.01 0.13 8 1 0.03 0.13 -0.05 -0.06 0.12 0.19 -0.13 0.02 0.36 9 1 -0.08 -0.06 -0.42 0.05 -0.12 -0.01 -0.04 -0.06 -0.15 10 1 0.14 0.06 0.18 0.04 0.05 0.20 0.03 -0.08 0.38 11 16 -0.05 -0.06 0.05 0.14 -0.07 -0.08 -0.03 0.24 -0.04 12 8 0.01 0.01 -0.01 0.01 0.01 0.05 -0.05 -0.05 -0.03 13 8 0.14 0.13 -0.08 -0.09 0.22 -0.06 0.13 -0.26 0.07 14 6 -0.10 -0.19 -0.12 -0.12 0.07 0.04 0.07 -0.08 -0.08 15 1 -0.09 -0.29 -0.13 -0.12 -0.05 0.03 0.01 -0.09 -0.06 16 1 -0.16 -0.17 0.07 -0.19 0.09 0.22 0.29 -0.08 -0.25 17 6 0.09 0.09 -0.03 -0.24 -0.27 0.17 -0.11 -0.19 0.19 18 1 0.06 -0.16 0.00 -0.14 -0.08 0.12 0.00 -0.24 0.15 19 1 0.12 0.15 -0.25 -0.43 -0.32 0.29 -0.18 -0.15 0.04 16 17 18 A A A Frequencies -- 756.8291 766.2339 779.6955 Red. masses -- 4.3885 1.5357 2.4536 Frc consts -- 1.4810 0.5312 0.8788 IR Inten -- 8.5884 31.5018 11.6243 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.05 -0.24 0.03 0.04 -0.05 0.02 0.07 0.01 2 6 -0.08 -0.03 0.26 0.02 -0.02 -0.01 0.02 -0.08 0.08 3 1 -0.10 -0.11 0.40 0.11 0.13 -0.30 0.07 0.14 0.38 4 6 0.04 -0.07 0.11 0.02 0.09 0.06 0.05 0.16 0.00 5 6 -0.10 0.08 -0.12 0.03 -0.07 0.04 0.07 -0.14 -0.04 6 6 -0.13 0.04 0.11 -0.01 -0.02 0.07 0.01 0.00 -0.04 7 6 0.13 0.07 -0.11 0.01 0.00 0.05 0.04 0.03 -0.06 8 1 -0.03 0.10 -0.36 0.11 -0.05 -0.39 0.12 -0.15 0.21 9 1 -0.22 -0.15 0.11 0.10 0.08 -0.53 -0.01 0.06 0.44 10 1 0.16 0.01 -0.02 0.13 -0.01 -0.53 0.06 -0.13 0.45 11 16 -0.02 0.06 0.01 0.00 0.02 0.00 0.01 0.00 0.00 12 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.09 -0.02 -0.04 0.00 0.00 0.01 0.02 0.01 -0.01 14 6 0.08 -0.01 0.01 -0.04 -0.05 -0.03 -0.09 -0.12 -0.03 15 1 0.26 0.16 -0.07 -0.07 -0.09 -0.01 -0.06 -0.01 -0.03 16 1 0.03 -0.05 -0.12 -0.05 -0.04 0.03 -0.25 -0.16 -0.08 17 6 -0.05 -0.13 0.02 -0.09 -0.02 0.00 -0.14 0.08 -0.01 18 1 -0.25 0.13 0.06 -0.15 0.09 0.01 -0.14 -0.02 0.00 19 1 0.08 -0.18 0.21 -0.13 -0.06 0.11 -0.27 0.10 -0.09 19 20 21 A A A Frequencies -- 864.7984 892.8556 901.3607 Red. masses -- 2.2764 2.1607 1.6897 Frc consts -- 1.0030 1.0148 0.8088 IR Inten -- 3.1130 8.2809 1.5498 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 -0.08 -0.02 -0.04 0.03 -0.01 -0.02 0.09 2 6 -0.03 0.04 0.06 0.03 -0.04 -0.08 0.01 0.03 -0.02 3 1 -0.01 0.02 0.49 -0.15 -0.15 0.50 -0.02 0.01 0.25 4 6 -0.04 0.05 -0.05 0.04 -0.08 -0.10 0.01 0.03 -0.05 5 6 0.02 0.08 0.06 -0.01 -0.09 0.07 -0.01 0.00 0.08 6 6 0.11 -0.05 0.07 -0.11 0.05 0.05 0.01 -0.01 0.00 7 6 -0.11 -0.08 -0.07 0.08 0.07 0.00 0.01 0.00 -0.05 8 1 -0.02 0.09 -0.49 0.15 -0.05 -0.39 0.04 0.02 -0.44 9 1 0.18 0.05 -0.24 -0.06 0.05 -0.42 0.01 -0.02 -0.05 10 1 -0.21 -0.02 0.19 0.08 0.03 0.17 -0.03 -0.05 0.39 11 16 0.01 0.00 -0.02 0.02 -0.01 -0.02 -0.02 0.01 0.04 12 8 -0.03 -0.01 0.00 -0.01 0.00 0.00 0.04 0.00 0.00 13 8 0.01 0.01 0.02 -0.03 -0.02 0.01 -0.01 0.01 0.01 14 6 -0.06 -0.07 -0.05 0.06 0.07 0.06 0.00 0.01 -0.05 15 1 -0.12 -0.11 -0.03 0.06 0.13 0.07 -0.05 -0.16 -0.04 16 1 -0.04 -0.05 0.01 0.05 0.06 -0.01 0.11 0.06 0.11 17 6 0.11 -0.01 0.11 -0.06 0.11 0.04 -0.01 -0.08 -0.14 18 1 0.11 -0.31 0.13 -0.04 -0.21 0.06 0.08 0.46 -0.20 19 1 0.07 0.09 -0.23 -0.13 0.19 -0.26 0.07 -0.23 0.40 22 23 24 A A A Frequencies -- 949.2112 955.0219 990.5060 Red. masses -- 2.0653 2.8787 1.2714 Frc consts -- 1.0964 1.5469 0.7349 IR Inten -- 59.7117 55.8430 0.1287 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.04 0.02 -0.02 -0.03 0.00 0.00 -0.01 2 6 -0.01 0.00 0.01 -0.01 0.00 -0.03 0.00 0.00 0.01 3 1 -0.08 -0.02 0.56 0.04 0.03 -0.50 -0.05 -0.03 0.36 4 6 0.01 0.03 -0.10 -0.02 -0.02 0.09 0.01 0.00 -0.05 5 6 0.01 0.01 -0.08 0.00 -0.04 0.09 0.00 0.00 0.05 6 6 0.03 -0.02 0.08 0.03 0.01 -0.05 0.01 0.01 -0.09 7 6 -0.02 -0.01 0.06 0.00 0.02 -0.06 -0.01 -0.01 0.10 8 1 -0.09 -0.02 0.49 0.08 -0.01 -0.50 0.05 0.02 -0.34 9 1 0.10 0.04 -0.41 0.01 0.02 0.29 -0.08 -0.05 0.59 10 1 0.02 0.04 -0.32 -0.08 0.02 0.34 0.08 0.05 -0.60 11 16 -0.02 0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 12 8 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 13 8 0.10 -0.05 -0.10 0.14 -0.10 -0.13 0.00 0.00 0.00 14 6 -0.12 0.05 0.11 -0.18 0.13 0.17 -0.01 0.01 0.00 15 1 -0.03 -0.02 0.04 -0.11 -0.09 0.09 -0.01 -0.02 0.00 16 1 -0.09 0.04 0.08 -0.04 0.15 0.21 0.01 0.01 0.03 17 6 0.00 -0.02 -0.05 0.00 0.02 0.02 0.00 0.00 0.00 18 1 0.07 0.13 -0.08 -0.08 -0.09 0.05 0.00 0.01 0.00 19 1 0.03 -0.06 0.10 0.00 0.05 -0.08 0.01 0.00 -0.01 25 26 27 A A A Frequencies -- 1020.9387 1069.2833 1126.4481 Red. masses -- 1.9286 2.2673 1.9731 Frc consts -- 1.1844 1.5273 1.4751 IR Inten -- 5.3560 0.5513 103.6792 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.04 0.03 0.00 -0.01 -0.09 0.04 2 6 0.03 -0.04 -0.10 0.03 0.00 0.02 0.00 -0.05 0.00 3 1 0.11 0.07 -0.01 0.54 -0.08 0.07 -0.10 0.10 0.03 4 6 0.01 0.06 0.01 0.10 -0.11 0.00 -0.01 0.11 0.00 5 6 -0.03 0.11 0.04 0.08 0.08 0.01 0.03 0.10 0.01 6 6 -0.02 -0.01 -0.01 -0.15 0.13 -0.01 -0.01 -0.04 0.00 7 6 -0.02 -0.06 -0.01 -0.12 -0.14 -0.03 0.00 -0.04 0.00 8 1 0.02 0.13 -0.18 0.52 0.13 0.11 0.24 0.13 0.07 9 1 -0.07 -0.10 -0.01 -0.06 0.38 0.02 -0.12 -0.27 -0.05 10 1 0.05 -0.17 0.03 -0.03 -0.29 -0.04 0.21 -0.31 0.01 11 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.03 12 8 0.02 0.00 0.01 0.00 0.00 0.00 -0.11 -0.01 -0.10 13 8 0.00 0.03 -0.06 0.01 -0.01 0.00 -0.01 -0.01 0.01 14 6 0.06 -0.11 0.15 -0.04 0.02 -0.02 0.00 0.06 -0.02 15 1 0.20 0.56 0.15 -0.06 -0.12 -0.03 -0.03 -0.07 -0.01 16 1 -0.43 -0.29 -0.40 0.02 0.04 0.10 0.07 0.10 0.13 17 6 0.00 -0.01 -0.02 -0.02 0.00 -0.01 -0.02 0.02 -0.02 18 1 0.03 0.05 -0.03 0.04 0.02 -0.03 -0.60 -0.04 0.17 19 1 0.02 -0.03 0.04 -0.15 -0.02 0.04 0.41 0.06 -0.07 28 29 30 A A A Frequencies -- 1149.5347 1173.0556 1196.3567 Red. masses -- 2.7794 1.5537 1.1003 Frc consts -- 2.1639 1.2596 0.9278 IR Inten -- 82.3810 25.7206 0.0515 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.08 0.03 0.08 -0.01 -0.03 0.00 -0.01 0.00 2 6 0.02 0.08 -0.01 0.00 -0.04 0.00 0.00 0.01 0.00 3 1 0.35 -0.07 0.06 -0.33 -0.03 -0.07 -0.32 -0.04 -0.05 4 6 0.05 -0.09 -0.01 -0.04 0.00 0.00 -0.02 -0.01 0.00 5 6 -0.04 -0.10 -0.01 -0.01 0.04 0.00 -0.03 0.00 0.00 6 6 0.01 0.05 0.00 0.01 -0.01 0.00 0.02 0.05 0.01 7 6 -0.02 0.04 0.00 0.00 -0.02 0.00 0.03 -0.05 0.00 8 1 -0.38 -0.14 -0.07 0.07 0.05 0.00 -0.33 -0.03 -0.05 9 1 0.16 0.39 0.05 -0.05 -0.15 -0.02 0.24 0.56 0.08 10 1 -0.26 0.36 0.00 0.02 -0.05 -0.01 0.37 -0.50 0.00 11 16 0.08 0.01 0.08 0.03 0.01 0.06 0.00 0.00 0.00 12 8 -0.16 -0.02 -0.16 -0.08 -0.01 -0.09 0.00 0.00 0.00 13 8 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 -0.07 0.03 0.01 0.02 -0.01 0.00 0.00 0.00 15 1 -0.02 0.12 0.06 0.06 -0.01 -0.04 0.00 0.00 0.00 16 1 -0.18 -0.12 -0.10 -0.05 0.02 0.08 -0.01 0.00 0.00 17 6 0.05 -0.05 -0.03 -0.01 0.04 0.00 0.00 0.00 0.00 18 1 -0.30 -0.01 0.09 0.53 0.01 -0.16 -0.02 0.00 0.00 19 1 0.12 -0.09 0.12 -0.69 -0.04 0.11 0.03 0.01 -0.01 31 32 33 A A A Frequencies -- 1212.2212 1237.9509 1248.2476 Red. masses -- 2.1712 1.5471 1.2697 Frc consts -- 1.8798 1.3970 1.1656 IR Inten -- 3.3303 9.1584 2.7264 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.10 0.05 -0.05 -0.04 -0.04 0.03 -0.04 -0.01 2 6 -0.11 -0.13 -0.03 -0.12 -0.07 -0.01 0.07 -0.02 -0.01 3 1 0.18 0.04 0.06 0.36 0.10 0.03 0.19 0.03 0.01 4 6 0.07 0.04 0.01 0.03 0.06 0.01 0.02 0.01 0.01 5 6 -0.08 0.03 -0.01 -0.02 -0.02 0.00 -0.03 0.03 0.00 6 6 0.08 0.01 0.01 0.05 0.00 0.01 -0.01 0.01 0.00 7 6 -0.08 -0.01 -0.01 0.00 0.01 0.00 -0.02 0.01 0.00 8 1 -0.26 0.01 -0.04 0.09 -0.02 0.00 -0.37 0.00 -0.05 9 1 0.19 0.26 0.04 0.13 0.19 0.03 -0.02 -0.02 -0.01 10 1 -0.28 0.24 -0.01 0.02 -0.01 0.00 -0.07 0.08 0.00 11 16 -0.01 0.00 -0.02 0.02 -0.01 0.02 0.00 -0.01 0.00 12 8 0.03 0.00 0.03 -0.02 0.00 -0.03 0.00 0.00 0.00 13 8 -0.01 0.01 0.01 -0.01 0.01 -0.02 0.00 -0.03 0.04 14 6 0.05 0.05 0.01 0.04 0.03 0.02 -0.01 0.03 -0.04 15 1 0.15 0.03 -0.04 -0.11 0.06 0.11 0.40 -0.05 -0.27 16 1 0.24 0.08 -0.04 0.35 0.06 -0.16 -0.49 0.02 0.39 17 6 -0.01 0.05 -0.04 -0.08 -0.02 0.03 -0.08 0.01 0.02 18 1 -0.49 -0.06 0.11 0.58 0.13 -0.18 0.21 0.09 -0.08 19 1 -0.43 -0.02 0.11 0.37 0.09 -0.20 0.26 0.09 -0.16 34 35 36 A A A Frequencies -- 1266.9851 1330.0600 1358.8816 Red. masses -- 2.0244 1.3791 3.6184 Frc consts -- 1.9146 1.4374 3.9367 IR Inten -- 0.3128 2.4490 2.9436 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.08 0.02 -0.08 -0.05 -0.02 0.11 0.21 0.04 2 6 0.12 0.08 0.04 0.08 -0.07 0.03 0.08 -0.17 0.02 3 1 -0.26 -0.07 -0.05 0.53 0.09 0.08 -0.07 -0.01 0.00 4 6 0.05 -0.03 0.01 -0.05 0.02 -0.01 -0.15 -0.02 -0.02 5 6 0.03 0.05 0.00 0.02 0.02 0.00 -0.20 -0.02 -0.03 6 6 -0.05 -0.02 -0.01 -0.01 0.04 0.00 0.07 0.16 0.02 7 6 -0.06 0.01 -0.01 0.01 0.03 0.00 0.10 -0.17 0.00 8 1 -0.38 0.02 -0.03 -0.49 -0.03 -0.06 0.28 0.03 0.03 9 1 -0.09 -0.09 -0.02 -0.11 -0.20 -0.03 -0.04 -0.09 0.00 10 1 -0.14 0.10 -0.01 0.16 -0.17 0.01 -0.22 0.25 0.00 11 16 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 13 8 -0.01 0.02 -0.03 0.00 -0.01 -0.02 -0.01 -0.02 -0.02 14 6 -0.03 -0.06 0.00 0.03 0.03 -0.01 0.08 0.04 -0.03 15 1 -0.55 -0.04 0.29 -0.41 -0.09 0.20 -0.51 -0.06 0.27 16 1 0.25 -0.06 -0.26 -0.01 0.03 0.04 -0.19 0.03 0.18 17 6 -0.13 0.03 0.00 0.06 0.02 0.00 -0.04 -0.03 0.00 18 1 0.07 0.13 -0.07 0.02 -0.12 0.02 -0.09 0.15 0.00 19 1 0.22 0.12 -0.19 -0.27 -0.05 0.12 0.32 0.03 -0.10 37 38 39 A A A Frequencies -- 1385.3363 1478.9990 1505.9722 Red. masses -- 1.5261 1.1331 2.2858 Frc consts -- 1.7256 1.4604 3.0544 IR Inten -- 5.5909 4.2661 9.1439 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.01 0.00 0.01 0.01 0.12 0.05 0.02 2 6 -0.09 0.03 0.01 -0.03 0.00 -0.01 -0.13 0.05 -0.01 3 1 -0.18 -0.01 -0.02 0.03 -0.02 0.00 0.10 -0.10 0.01 4 6 0.08 0.02 0.01 0.00 -0.02 0.00 -0.01 -0.09 -0.01 5 6 0.02 0.01 0.00 0.02 -0.01 0.00 0.02 -0.09 0.00 6 6 -0.01 -0.07 -0.01 0.01 0.01 0.00 0.12 0.11 0.02 7 6 -0.03 0.03 0.00 -0.03 0.02 0.00 -0.14 0.10 -0.01 8 1 0.15 0.02 0.04 -0.05 -0.02 0.00 -0.03 -0.11 -0.01 9 1 0.11 0.21 0.03 -0.04 -0.10 -0.01 -0.15 -0.55 -0.06 10 1 -0.05 0.06 0.00 0.07 -0.11 0.00 0.31 -0.52 -0.01 11 16 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.01 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.13 0.03 -0.03 0.00 -0.01 0.00 0.04 0.00 0.00 15 1 -0.50 0.03 0.29 -0.01 0.11 0.02 0.00 0.03 0.02 16 1 -0.62 -0.03 0.33 0.03 0.02 0.10 -0.16 -0.03 0.03 17 6 0.00 0.00 0.00 0.05 -0.06 0.04 -0.05 0.01 -0.02 18 1 0.00 -0.01 0.00 -0.18 0.68 0.04 0.01 -0.20 -0.02 19 1 -0.05 -0.01 0.02 -0.27 0.12 -0.59 0.20 -0.04 0.19 40 41 42 A A A Frequencies -- 1527.5194 1536.7481 1639.2079 Red. masses -- 1.2036 2.0922 6.0297 Frc consts -- 1.6547 2.9111 9.5459 IR Inten -- 4.8714 9.9810 0.3754 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.00 0.08 -0.12 0.00 -0.06 -0.29 -0.03 2 6 0.02 0.04 0.00 0.06 0.14 0.02 -0.10 0.27 0.00 3 1 0.14 0.02 0.02 0.49 0.05 0.07 -0.14 0.15 0.00 4 6 -0.04 0.00 -0.01 -0.14 -0.01 -0.02 0.03 0.16 0.02 5 6 -0.04 -0.01 -0.01 -0.14 -0.01 -0.02 0.02 -0.16 -0.01 6 6 0.01 -0.02 0.00 0.04 -0.07 0.00 0.06 0.34 0.03 7 6 0.01 0.02 0.00 0.03 0.07 0.01 0.10 -0.31 -0.01 8 1 0.13 0.01 0.02 0.48 0.06 0.06 -0.03 -0.18 -0.01 9 1 0.04 0.05 0.01 0.16 0.18 0.03 -0.26 -0.37 -0.06 10 1 0.05 -0.02 0.00 0.18 -0.11 0.01 -0.34 0.26 -0.02 11 16 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 8 0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 14 6 -0.03 -0.08 -0.04 0.01 0.00 0.01 0.02 -0.03 0.00 15 1 -0.05 0.70 0.08 0.00 -0.33 -0.03 0.02 0.03 0.01 16 1 0.28 0.09 0.58 -0.26 -0.10 -0.28 -0.18 -0.06 -0.02 17 6 -0.01 0.02 -0.01 0.00 0.02 0.00 0.02 0.03 0.00 18 1 0.01 -0.09 0.00 -0.05 0.08 0.01 0.01 0.01 0.01 19 1 -0.01 -0.01 0.07 -0.15 0.04 -0.09 -0.20 0.02 -0.06 43 44 45 A A A Frequencies -- 1666.9141 3045.7978 3056.8097 Red. masses -- 6.0229 1.0677 1.0621 Frc consts -- 9.8601 5.8359 5.8470 IR Inten -- 0.8108 23.0529 5.1067 Atom AN X Y Z X Y Z X Y Z 1 6 -0.22 -0.06 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.27 -0.04 0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.41 -0.06 -0.06 0.00 0.00 0.00 0.00 0.01 0.00 4 6 0.33 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.35 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.18 0.08 0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.20 0.08 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.45 0.06 0.05 0.00 -0.01 0.00 0.00 0.00 0.00 9 1 0.07 -0.22 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.03 -0.27 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 16 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.04 0.00 0.00 -0.03 -0.01 -0.06 0.00 0.00 0.00 15 1 -0.04 -0.04 -0.01 0.44 -0.11 0.84 -0.02 0.01 -0.04 16 1 0.12 0.02 -0.03 -0.06 0.27 -0.06 0.00 -0.02 0.00 17 6 0.03 0.00 0.01 0.00 0.00 0.00 -0.03 0.03 -0.06 18 1 0.06 0.00 0.00 0.01 0.00 0.04 0.26 0.08 0.84 19 1 -0.10 0.00 -0.02 0.00 -0.02 -0.01 0.03 -0.44 -0.15 46 47 48 A A A Frequencies -- 3124.7248 3132.5310 3180.1334 Red. masses -- 1.1028 1.0987 1.0864 Frc consts -- 6.3441 6.3520 6.4733 IR Inten -- 5.3660 12.0853 8.4516 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 -0.01 0.02 0.00 0.00 0.00 0.00 -0.07 0.60 0.04 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.01 8 1 0.00 0.00 0.00 0.00 -0.04 0.00 -0.06 0.55 0.02 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.34 -0.15 0.03 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.32 -0.24 -0.06 11 16 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 8 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 0.02 -0.08 0.03 0.00 0.00 0.00 15 1 0.01 0.00 0.01 -0.13 0.02 -0.23 0.00 0.00 0.00 16 1 0.01 -0.05 0.01 -0.16 0.93 -0.16 0.00 0.02 0.00 17 6 0.01 0.07 0.06 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.13 -0.02 -0.43 -0.01 0.00 -0.02 0.00 0.00 0.00 19 1 0.06 -0.85 -0.25 0.00 -0.05 -0.02 0.00 0.02 0.00 49 50 51 A A A Frequencies -- 3184.3468 3197.5445 3211.3999 Red. masses -- 1.0891 1.0921 1.0972 Frc consts -- 6.5066 6.5788 6.6672 IR Inten -- 1.3924 23.8409 23.3247 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 0.07 -0.63 -0.04 0.05 -0.40 -0.03 -0.03 0.22 0.01 4 6 -0.01 0.05 0.00 -0.01 0.04 0.00 0.00 -0.02 0.00 5 6 0.01 -0.06 0.00 0.00 0.03 0.00 0.00 0.02 0.00 6 6 -0.02 0.01 0.00 -0.05 0.02 0.00 -0.06 0.03 -0.01 7 6 -0.01 -0.01 0.00 0.04 0.03 0.01 -0.05 -0.04 -0.01 8 1 -0.08 0.69 0.03 0.04 -0.38 -0.01 0.02 -0.23 -0.01 9 1 0.22 -0.10 0.02 0.52 -0.23 0.05 0.62 -0.28 0.06 10 1 0.17 0.13 0.03 -0.48 -0.35 -0.09 0.51 0.38 0.10 11 16 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 8 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 ------------------- - 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 16 and mass 31.97207 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 8 and mass 15.99491 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 -- 727.567302689.826423207.58421 X 0.99998 0.00025 0.00661 Y -0.00033 0.99993 0.01163 Z -0.00660 -0.01164 0.99991 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11905 0.03220 0.02700 Rotational constants (GHZ): 2.48051 0.67095 0.56265 Zero-point vibrational energy 383762.1 (Joules/Mol) 91.72135 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 92.46 189.45 252.11 372.26 435.54 (Kelvin) 498.39 516.15 580.31 663.52 697.49 739.13 867.39 887.15 924.33 973.90 1088.91 1102.44 1121.81 1244.25 1284.62 1296.86 1365.70 1374.06 1425.12 1468.90 1538.46 1620.71 1653.92 1687.76 1721.29 1744.11 1781.13 1795.95 1822.91 1913.66 1955.13 1993.19 2127.95 2166.76 2197.76 2211.04 2358.45 2398.31 4382.22 4398.06 4495.78 4507.01 4575.50 4581.56 4600.55 4620.48 Zero-point correction= 0.146167 (Hartree/Particle) Thermal correction to Energy= 0.155081 Thermal correction to Enthalpy= 0.156025 Thermal correction to Gibbs Free Energy= 0.111746 Sum of electronic and zero-point Energies= -858.103624 Sum of electronic and thermal Energies= -858.094711 Sum of electronic and thermal Enthalpies= -858.093767 Sum of electronic and thermal Free Energies= -858.138046 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 97.315 35.407 93.194 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.219 Vibrational 95.537 29.445 21.710 Vibration 1 0.597 1.971 4.322 Vibration 2 0.612 1.922 2.921 Vibration 3 0.627 1.873 2.379 Vibration 4 0.668 1.748 1.670 Vibration 5 0.694 1.669 1.402 Vibration 6 0.724 1.583 1.183 Vibration 7 0.734 1.557 1.128 Vibration 8 0.769 1.463 0.950 Vibration 9 0.819 1.336 0.763 Vibration 10 0.841 1.284 0.697 Vibration 11 0.869 1.220 0.625 Vibration 12 0.961 1.026 0.445 Vibration 13 0.976 0.997 0.422 Q Log10(Q) Ln(Q) Total Bot 0.398767D-51 -51.399280 -118.351217 Total V=0 0.680549D+16 15.832860 36.456506 Vib (Bot) 0.519363D-65 -65.284529 -150.323182 Vib (Bot) 1 0.321186D+01 0.506756 1.166850 Vib (Bot) 2 0.154757D+01 0.189649 0.436683 Vib (Bot) 3 0.114813D+01 0.059991 0.138134 Vib (Bot) 4 0.751171D+00 -0.124261 -0.286122 Vib (Bot) 5 0.627275D+00 -0.202542 -0.466370 Vib (Bot) 6 0.533862D+00 -0.272571 -0.627617 Vib (Bot) 7 0.511354D+00 -0.291278 -0.670692 Vib (Bot) 8 0.440821D+00 -0.355738 -0.819117 Vib (Bot) 9 0.368459D+00 -0.433611 -0.998427 Vib (Bot) 10 0.343579D+00 -0.463974 -1.068339 Vib (Bot) 11 0.316008D+00 -0.500302 -1.151989 Vib (Bot) 12 0.246954D+00 -0.607384 -1.398553 Vib (Bot) 13 0.238025D+00 -0.623378 -1.435381 Vib (V=0) 0.886362D+02 1.947611 4.484541 Vib (V=0) 1 0.375054D+01 0.574094 1.321901 Vib (V=0) 2 0.212633D+01 0.327631 0.754399 Vib (V=0) 3 0.175228D+01 0.243603 0.560917 Vib (V=0) 4 0.140236D+01 0.146860 0.338158 Vib (V=0) 5 0.130217D+01 0.114667 0.264031 Vib (V=0) 6 0.123144D+01 0.090414 0.208187 Vib (V=0) 7 0.121518D+01 0.084641 0.194893 Vib (V=0) 8 0.116658D+01 0.066913 0.154072 Vib (V=0) 9 0.112110D+01 0.049643 0.114308 Vib (V=0) 10 0.110667D+01 0.044017 0.101354 Vib (V=0) 11 0.109149D+01 0.038020 0.087544 Vib (V=0) 12 0.105766D+01 0.024347 0.056060 Vib (V=0) 13 0.105377D+01 0.022744 0.052369 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.896880D+06 5.952734 13.706677 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002052 0.000005074 -0.000006907 2 6 -0.000012891 -0.000001007 0.000003966 3 1 -0.000000555 0.000000229 -0.000000727 4 6 0.000008655 -0.000003766 -0.000000828 5 6 0.000013195 0.000002026 -0.000006191 6 6 -0.000001799 -0.000006451 0.000008253 7 6 -0.000005314 0.000002538 -0.000001947 8 1 -0.000001967 0.000000845 0.000000084 9 1 -0.000001022 -0.000000820 0.000001733 10 1 -0.000001939 0.000000605 -0.000001854 11 16 -0.000066129 -0.000041152 -0.000076609 12 8 0.000063069 0.000012598 0.000082516 13 8 -0.000073912 0.000044230 0.000054950 14 6 0.000074003 -0.000026701 -0.000066114 15 1 -0.000000279 0.000001374 0.000011252 16 1 -0.000003753 0.000007313 0.000001653 17 6 0.000015179 0.000007782 -0.000012015 18 1 0.000002665 -0.000001158 0.000005539 19 1 -0.000005154 -0.000003558 0.000003244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082516 RMS 0.000028203 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000104214 RMS 0.000014068 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 --- 0.00219 0.00781 0.01146 0.01686 0.01718 Eigenvalues --- 0.01865 0.02015 0.02227 0.02528 0.02731 Eigenvalues --- 0.02794 0.03650 0.04803 0.05681 0.07034 Eigenvalues --- 0.07533 0.07924 0.09469 0.09776 0.11009 Eigenvalues --- 0.11148 0.11834 0.12490 0.12732 0.13448 Eigenvalues --- 0.16034 0.16900 0.19053 0.19111 0.19367 Eigenvalues --- 0.20742 0.20857 0.21675 0.26271 0.28592 Eigenvalues --- 0.29993 0.30751 0.33349 0.33586 0.34408 Eigenvalues --- 0.34999 0.35727 0.35940 0.36025 0.36271 Eigenvalues --- 0.39565 0.41969 0.46470 0.47275 0.51027 Eigenvalues --- 0.54381 Angle between quadratic step and forces= 68.35 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00024744 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65802 0.00000 0.00000 -0.00001 -0.00001 2.65801 R2 2.64189 0.00000 0.00000 -0.00001 -0.00001 2.64188 R3 2.83177 0.00000 0.00000 0.00004 0.00004 2.83181 R4 2.63656 -0.00001 0.00000 -0.00002 -0.00002 2.63654 R5 2.84087 0.00001 0.00000 0.00009 0.00009 2.84096 R6 2.05504 0.00000 0.00000 0.00000 0.00000 2.05504 R7 2.63734 0.00000 0.00000 0.00002 0.00002 2.63735 R8 2.63791 0.00001 0.00000 0.00002 0.00002 2.63794 R9 2.05515 0.00000 0.00000 0.00000 0.00000 2.05515 R10 2.63797 0.00000 0.00000 -0.00001 -0.00001 2.63796 R11 2.05301 0.00000 0.00000 0.00000 0.00000 2.05301 R12 2.05313 0.00000 0.00000 0.00000 0.00000 2.05314 R13 2.81722 0.00010 0.00000 0.00020 0.00020 2.81742 R14 3.17296 0.00003 0.00000 0.00017 0.00017 3.17313 R15 3.56883 -0.00002 0.00000 -0.00018 -0.00018 3.56865 R16 2.74774 -0.00008 0.00000 -0.00041 -0.00041 2.74733 R17 2.07525 0.00001 0.00000 0.00005 0.00005 2.07529 R18 2.06445 0.00001 0.00000 0.00004 0.00004 2.06448 R19 2.07378 0.00001 0.00000 0.00002 0.00002 2.07380 R20 2.06831 0.00000 0.00000 0.00001 0.00001 2.06832 A1 2.08417 0.00000 0.00000 0.00003 0.00003 2.08420 A2 2.06776 0.00000 0.00000 0.00004 0.00004 2.06779 A3 2.13085 -0.00001 0.00000 -0.00007 -0.00007 2.13079 A4 2.09365 0.00000 0.00000 -0.00002 -0.00002 2.09364 A5 2.03844 0.00000 0.00000 -0.00002 -0.00002 2.03842 A6 2.14815 0.00000 0.00000 0.00003 0.00003 2.14818 A7 2.08735 0.00000 0.00000 0.00001 0.00001 2.08736 A8 2.10119 0.00000 0.00000 -0.00001 -0.00001 2.10118 A9 2.09454 0.00000 0.00000 0.00000 0.00000 2.09454 A10 2.09955 0.00000 0.00000 0.00000 0.00000 2.09955 A11 2.08727 0.00000 0.00000 0.00002 0.00002 2.08730 A12 2.09633 0.00000 0.00000 -0.00002 -0.00002 2.09631 A13 2.09213 0.00000 0.00000 0.00002 0.00002 2.09214 A14 2.09359 0.00000 0.00000 0.00000 0.00000 2.09358 A15 2.09734 0.00000 0.00000 -0.00001 -0.00001 2.09732 A16 2.09518 0.00000 0.00000 -0.00002 -0.00002 2.09516 A17 2.09119 0.00000 0.00000 0.00002 0.00002 2.09121 A18 2.09681 0.00000 0.00000 0.00000 0.00000 2.09681 A19 1.93740 0.00000 0.00000 -0.00006 -0.00006 1.93734 A20 1.79621 -0.00001 0.00000 -0.00008 -0.00008 1.79613 A21 1.70046 0.00000 0.00000 0.00000 0.00000 1.70045 A22 2.04263 0.00001 0.00000 -0.00006 -0.00006 2.04258 A23 1.89182 0.00000 0.00000 0.00004 0.00004 1.89186 A24 1.97250 0.00000 0.00000 -0.00009 -0.00009 1.97241 A25 1.96069 0.00000 0.00000 -0.00009 -0.00009 1.96060 A26 1.90003 0.00001 0.00000 0.00014 0.00014 1.90016 A27 1.84396 0.00000 0.00000 0.00010 0.00010 1.84406 A28 1.88973 0.00000 0.00000 -0.00008 -0.00008 1.88965 A29 2.02409 -0.00001 0.00000 0.00004 0.00004 2.02413 A30 1.96089 0.00000 0.00000 -0.00004 -0.00004 1.96086 A31 1.96752 0.00000 0.00000 -0.00006 -0.00006 1.96746 A32 1.75449 0.00000 0.00000 0.00000 0.00000 1.75448 A33 1.85246 0.00001 0.00000 0.00010 0.00010 1.85256 A34 1.88789 0.00000 0.00000 -0.00003 -0.00003 1.88786 D1 0.01742 0.00000 0.00000 0.00001 0.00001 0.01743 D2 -3.04428 0.00000 0.00000 0.00000 0.00000 -3.04428 D3 -3.09433 0.00000 0.00000 0.00019 0.00019 -3.09414 D4 0.12716 0.00000 0.00000 0.00018 0.00018 0.12734 D5 3.12664 0.00000 0.00000 -0.00001 -0.00001 3.12663 D6 -0.03037 0.00000 0.00000 -0.00006 -0.00006 -0.03043 D7 -0.04592 0.00000 0.00000 -0.00020 -0.00020 -0.04611 D8 3.08026 0.00000 0.00000 -0.00025 -0.00025 3.08001 D9 -0.76132 0.00000 0.00000 0.00016 0.00016 -0.76116 D10 1.24289 0.00000 0.00000 0.00016 0.00016 1.24305 D11 -2.90170 0.00000 0.00000 0.00004 0.00004 -2.90166 D12 2.41096 0.00001 0.00000 0.00035 0.00035 2.41131 D13 -1.86801 0.00000 0.00000 0.00034 0.00034 -1.86767 D14 0.27058 0.00000 0.00000 0.00023 0.00023 0.27080 D15 0.01011 0.00000 0.00000 0.00009 0.00009 0.01021 D16 -3.12347 0.00000 0.00000 0.00001 0.00001 -3.12346 D17 3.06658 0.00000 0.00000 0.00010 0.00010 3.06668 D18 -0.06700 0.00000 0.00000 0.00002 0.00002 -0.06698 D19 0.88939 0.00000 0.00000 -0.00017 -0.00017 0.88922 D20 -1.21827 0.00000 0.00000 -0.00032 -0.00032 -1.21859 D21 2.92026 0.00000 0.00000 -0.00008 -0.00008 2.92018 D22 -2.16959 0.00000 0.00000 -0.00018 -0.00018 -2.16977 D23 2.00594 0.00000 0.00000 -0.00033 -0.00033 2.00561 D24 -0.13872 0.00000 0.00000 -0.00009 -0.00009 -0.13881 D25 0.01579 0.00000 0.00000 0.00001 0.00001 0.01580 D26 -3.13023 0.00000 0.00000 0.00002 0.00002 -3.13021 D27 -3.14129 0.00000 0.00000 -0.00004 -0.00004 -3.14133 D28 -0.00412 0.00000 0.00000 -0.00003 -0.00003 -0.00415 D29 -0.02487 0.00000 0.00000 -0.00015 -0.00015 -0.02502 D30 3.13411 0.00000 0.00000 -0.00009 -0.00009 3.13402 D31 3.10867 0.00000 0.00000 -0.00006 -0.00006 3.10861 D32 -0.01553 0.00000 0.00000 -0.00001 -0.00001 -0.01554 D33 0.01195 0.00000 0.00000 0.00010 0.00010 0.01205 D34 -3.12520 0.00000 0.00000 0.00008 0.00008 -3.12511 D35 3.13611 0.00000 0.00000 0.00004 0.00004 3.13616 D36 -0.00104 0.00000 0.00000 0.00003 0.00003 -0.00101 D37 -1.26548 0.00002 0.00000 0.00046 0.00046 -1.26502 D38 0.60112 0.00000 0.00000 0.00036 0.00036 0.60148 D39 2.35641 0.00000 0.00000 -0.00044 -0.00044 2.35597 D40 0.23790 0.00000 0.00000 -0.00041 -0.00041 0.23749 D41 -1.72692 0.00000 0.00000 -0.00040 -0.00040 -1.72733 D42 0.37326 0.00001 0.00000 -0.00035 -0.00035 0.37291 D43 -1.74525 0.00001 0.00000 -0.00032 -0.00032 -1.74557 D44 2.57312 0.00000 0.00000 -0.00032 -0.00032 2.57280 D45 -1.29368 0.00000 0.00000 -0.00013 -0.00013 -1.29381 D46 0.85832 0.00000 0.00000 -0.00013 -0.00013 0.85820 D47 2.88453 0.00000 0.00000 -0.00010 -0.00010 2.88443 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001494 0.001800 YES RMS Displacement 0.000247 0.001200 YES Predicted change in Energy=-4.112589D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4066 -DE/DX = 0.0 ! ! R2 R(1,4) 1.398 -DE/DX = 0.0 ! ! R3 R(1,17) 1.4985 -DE/DX = 0.0 ! ! R4 R(2,5) 1.3952 -DE/DX = 0.0 ! ! R5 R(2,14) 1.5033 -DE/DX = 0.0 ! ! R6 R(3,4) 1.0875 -DE/DX = 0.0 ! ! R7 R(4,7) 1.3956 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3959 -DE/DX = 0.0 ! ! R9 R(5,8) 1.0875 -DE/DX = 0.0 ! ! R10 R(6,7) 1.396 -DE/DX = 0.0 ! ! R11 R(6,9) 1.0864 -DE/DX = 0.0 ! ! R12 R(7,10) 1.0865 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4908 -DE/DX = 0.0001 ! ! R14 R(11,13) 1.6791 -DE/DX = 0.0 ! ! R15 R(11,17) 1.8885 -DE/DX = 0.0 ! ! R16 R(13,14) 1.454 -DE/DX = -0.0001 ! ! R17 R(14,15) 1.0982 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0925 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0974 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0945 -DE/DX = 0.0 ! ! A1 A(2,1,4) 119.4142 -DE/DX = 0.0 ! ! A2 A(2,1,17) 118.4738 -DE/DX = 0.0 ! ! A3 A(4,1,17) 122.089 -DE/DX = 0.0 ! ! A4 A(1,2,5) 119.9575 -DE/DX = 0.0 ! ! A5 A(1,2,14) 116.7938 -DE/DX = 0.0 ! ! A6 A(5,2,14) 123.0799 -DE/DX = 0.0 ! ! A7 A(1,4,3) 119.5963 -DE/DX = 0.0 ! ! A8 A(1,4,7) 120.3893 -DE/DX = 0.0 ! ! A9 A(3,4,7) 120.0085 -DE/DX = 0.0 ! ! A10 A(2,5,6) 120.2953 -DE/DX = 0.0 ! ! A11 A(2,5,8) 119.592 -DE/DX = 0.0 ! ! A12 A(6,5,8) 120.111 -DE/DX = 0.0 ! ! A13 A(5,6,7) 119.8701 -DE/DX = 0.0 ! ! A14 A(5,6,9) 119.9537 -DE/DX = 0.0 ! ! A15 A(7,6,9) 120.1687 -DE/DX = 0.0 ! ! A16 A(4,7,6) 120.0447 -DE/DX = 0.0 ! ! A17 A(4,7,10) 119.8162 -DE/DX = 0.0 ! ! A18 A(6,7,10) 120.1386 -DE/DX = 0.0 ! ! A19 A(12,11,13) 111.0048 -DE/DX = 0.0 ! ! A20 A(12,11,17) 102.9151 -DE/DX = 0.0 ! ! A21 A(13,11,17) 97.429 -DE/DX = 0.0 ! ! A22 A(11,13,14) 117.0343 -DE/DX = 0.0 ! ! A23 A(2,14,13) 108.393 -DE/DX = 0.0 ! ! A24 A(2,14,15) 113.0157 -DE/DX = 0.0 ! ! A25 A(2,14,16) 112.3391 -DE/DX = 0.0 ! ! A26 A(13,14,15) 108.8635 -DE/DX = 0.0 ! ! A27 A(13,14,16) 105.651 -DE/DX = 0.0 ! ! A28 A(15,14,16) 108.2738 -DE/DX = 0.0 ! ! A29 A(1,17,11) 115.9719 -DE/DX = 0.0 ! ! A30 A(1,17,18) 112.3509 -DE/DX = 0.0 ! ! A31 A(1,17,19) 112.7304 -DE/DX = 0.0 ! ! A32 A(11,17,18) 100.5247 -DE/DX = 0.0 ! ! A33 A(11,17,19) 106.1379 -DE/DX = 0.0 ! ! A34 A(18,17,19) 108.1681 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) 0.9981 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) -174.4243 -DE/DX = 0.0 ! ! D3 D(17,1,2,5) -177.292 -DE/DX = 0.0 ! ! D4 D(17,1,2,14) 7.2857 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 179.1434 -DE/DX = 0.0 ! ! D6 D(2,1,4,7) -1.7401 -DE/DX = 0.0 ! ! D7 D(17,1,4,3) -2.6308 -DE/DX = 0.0 ! ! D8 D(17,1,4,7) 176.4857 -DE/DX = 0.0 ! ! D9 D(2,1,17,11) -43.6204 -DE/DX = 0.0 ! ! D10 D(2,1,17,18) 71.2125 -DE/DX = 0.0 ! ! D11 D(2,1,17,19) -166.2552 -DE/DX = 0.0 ! ! D12 D(4,1,17,11) 138.1378 -DE/DX = 0.0 ! ! D13 D(4,1,17,18) -107.0293 -DE/DX = 0.0 ! ! D14 D(4,1,17,19) 15.503 -DE/DX = 0.0 ! ! D15 D(1,2,5,6) 0.5795 -DE/DX = 0.0 ! ! D16 D(1,2,5,8) -178.9615 -DE/DX = 0.0 ! ! D17 D(14,2,5,6) 175.7022 -DE/DX = 0.0 ! ! D18 D(14,2,5,8) -3.8388 -DE/DX = 0.0 ! ! D19 D(1,2,14,13) 50.9583 -DE/DX = 0.0 ! ! D20 D(1,2,14,15) -69.8017 -DE/DX = 0.0 ! ! D21 D(1,2,14,16) 167.3184 -DE/DX = 0.0 ! ! D22 D(5,2,14,13) -124.3081 -DE/DX = 0.0 ! ! D23 D(5,2,14,15) 114.9319 -DE/DX = 0.0 ! ! D24 D(5,2,14,16) -7.948 -DE/DX = 0.0 ! ! D25 D(1,4,7,6) 0.9046 -DE/DX = 0.0 ! ! D26 D(1,4,7,10) -179.3491 -DE/DX = 0.0 ! ! D27 D(3,4,7,6) -179.9825 -DE/DX = 0.0 ! ! D28 D(3,4,7,10) -0.2362 -DE/DX = 0.0 ! ! D29 D(2,5,6,7) -1.4251 -DE/DX = 0.0 ! ! D30 D(2,5,6,9) 179.5715 -DE/DX = 0.0 ! ! D31 D(8,5,6,7) 178.1136 -DE/DX = 0.0 ! ! D32 D(8,5,6,9) -0.8899 -DE/DX = 0.0 ! ! D33 D(5,6,7,4) 0.6848 -DE/DX = 0.0 ! ! D34 D(5,6,7,10) -179.0607 -DE/DX = 0.0 ! ! D35 D(9,6,7,4) 179.6861 -DE/DX = 0.0 ! ! D36 D(9,6,7,10) -0.0594 -DE/DX = 0.0 ! ! D37 D(12,11,13,14) -72.5067 -DE/DX = 0.0 ! ! D38 D(17,11,13,14) 34.4416 -DE/DX = 0.0 ! ! D39 D(12,11,17,1) 135.0123 -DE/DX = 0.0 ! ! D40 D(12,11,17,18) 13.6306 -DE/DX = 0.0 ! ! D41 D(12,11,17,19) -98.9454 -DE/DX = 0.0 ! ! D42 D(13,11,17,1) 21.3864 -DE/DX = 0.0 ! ! D43 D(13,11,17,18) -99.9953 -DE/DX = 0.0 ! ! D44 D(13,11,17,19) 147.4287 -DE/DX = 0.0 ! ! D45 D(11,13,14,2) -74.1222 -DE/DX = 0.0 ! ! D46 D(11,13,14,15) 49.1782 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 86 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 15 13:48:45 2016.