Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12276. 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 06-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\en do\TS_berny_endo_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integral= grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.496 -1.20782 0.2448 C 1.41563 -1.41203 -0.54117 C 0.50062 -0.32322 -0.89149 C 0.79157 1.00798 -0.34207 C 1.96881 1.15086 0.51627 C 2.78324 0.10763 0.78833 H -1.22 0.19169 -2.08832 H 3.18002 -2.01779 0.49802 H 1.1863 -2.39719 -0.94667 C -0.63895 -0.57905 -1.59727 C -0.06636 2.04852 -0.51485 H 2.16247 2.14415 0.92231 H 3.66417 0.21372 1.41792 H 0.03513 2.98178 0.02466 S -2.08788 -0.26341 0.28978 O -1.78154 1.13113 0.47513 H -0.86315 2.0687 -1.24916 H -0.88519 -1.5733 -1.94592 O -1.88809 -1.40044 1.1193 Add virtual bond connecting atoms C11 and O16 Dist= 4.12D+00. Add virtual bond connecting atoms H17 and O16 Dist= 4.09D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3515 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.452 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.09 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4648 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0897 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4692 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3646 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4639 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3596 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3512 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0904 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.088 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.083 calculate D2E/DX2 analytically ! ! R14 R(10,18) 1.082 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0827 calculate D2E/DX2 analytically ! ! R16 R(11,16) 2.1825 calculate D2E/DX2 analytically ! ! R17 R(11,17) 1.0837 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4398 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.4216 calculate D2E/DX2 analytically ! ! R20 R(16,17) 2.167 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8443 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.632 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.5233 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.7439 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.4135 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.8424 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.4106 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.3983 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.9138 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.8364 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.3948 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4803 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.8316 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.7478 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.4195 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.3226 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.719 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.9575 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 123.3088 calculate D2E/DX2 analytically ! ! A20 A(3,10,18) 121.9358 calculate D2E/DX2 analytically ! ! A21 A(7,10,18) 112.6914 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 122.4916 calculate D2E/DX2 analytically ! ! A23 A(4,11,16) 96.6932 calculate D2E/DX2 analytically ! ! A24 A(4,11,17) 124.3522 calculate D2E/DX2 analytically ! ! A25 A(14,11,16) 102.119 calculate D2E/DX2 analytically ! ! A26 A(14,11,17) 112.9847 calculate D2E/DX2 analytically ! ! A27 A(16,15,19) 132.0433 calculate D2E/DX2 analytically ! ! A28 A(11,16,15) 121.0602 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 114.0049 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.7211 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.4428 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.5173 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.3188 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.113 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.7713 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.6581 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.0001 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.6692 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -174.7362 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.4876 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 5.4205 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.1596 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -174.0178 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 173.8115 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.0467 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -164.5496 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,18) -2.0906 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) 21.6562 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,18) -175.8848 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 0.9805 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -179.4136 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 174.8974 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -5.4967 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) 168.6999 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,16) 59.7132 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,17) -16.3962 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) -4.9975 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,16) -113.9842 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,17) 169.9064 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -0.9754 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 179.3812 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.437 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.2065 calculate D2E/DX2 analytically ! ! D35 D(4,11,16,15) -40.1001 calculate D2E/DX2 analytically ! ! D36 D(14,11,16,15) -165.4375 calculate D2E/DX2 analytically ! ! D37 D(19,15,16,11) 103.1665 calculate D2E/DX2 analytically ! ! D38 D(19,15,16,17) 134.8418 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.496000 -1.207818 0.244797 2 6 0 1.415632 -1.412033 -0.541167 3 6 0 0.500617 -0.323218 -0.891494 4 6 0 0.791568 1.007975 -0.342068 5 6 0 1.968812 1.150860 0.516270 6 6 0 2.783242 0.107633 0.788329 7 1 0 -1.220000 0.191694 -2.088320 8 1 0 3.180020 -2.017792 0.498020 9 1 0 1.186300 -2.397185 -0.946667 10 6 0 -0.638945 -0.579045 -1.597269 11 6 0 -0.066360 2.048520 -0.514851 12 1 0 2.162470 2.144153 0.922308 13 1 0 3.664165 0.213720 1.417921 14 1 0 0.035131 2.981776 0.024663 15 16 0 -2.087882 -0.263410 0.289780 16 8 0 -1.781544 1.131132 0.475129 17 1 0 -0.863145 2.068703 -1.249162 18 1 0 -0.885187 -1.573302 -1.945916 19 8 0 -1.888086 -1.400440 1.119295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351532 0.000000 3 C 2.460737 1.464752 0.000000 4 C 2.856438 2.507097 1.469216 0.000000 5 C 2.432075 2.827119 2.512031 1.463921 0.000000 6 C 1.452015 2.438709 2.866673 2.460727 1.351161 7 H 4.605510 3.451402 2.158252 2.786058 4.227577 8 H 1.089983 2.135397 3.461435 3.945341 3.392302 9 H 2.132954 1.089747 2.185073 3.480872 3.916776 10 C 3.690046 2.455709 1.364613 2.478009 3.776244 11 C 4.212658 3.764627 2.467481 1.359643 2.451720 12 H 3.435982 3.917395 3.484186 2.183786 1.090413 13 H 2.182109 3.396616 3.953446 3.461245 2.136686 14 H 4.863850 4.640205 3.461070 2.145362 2.707961 15 S 4.680374 3.779473 2.845929 3.210434 4.302118 16 O 4.880689 4.209808 3.031675 2.702570 3.750634 17 H 4.924567 4.220143 2.776519 2.164726 3.461093 18 H 4.045396 2.700573 2.143588 3.470854 4.650670 19 O 4.474602 3.697543 3.302966 3.888006 4.663522 6 7 8 9 10 6 C 0.000000 7 H 4.930327 0.000000 8 H 2.181546 5.561579 0.000000 9 H 3.440138 3.714289 2.491180 0.000000 10 C 4.227762 1.082956 4.587453 2.657148 0.000000 11 C 3.685858 2.693417 5.300923 4.638956 2.898893 12 H 2.133242 4.931235 4.305487 5.006968 4.648871 13 H 1.087964 6.012427 2.461760 4.306729 5.313812 14 H 4.049197 3.718146 5.925375 5.585866 3.970452 15 S 4.910608 2.572100 5.556259 4.099032 2.400000 16 O 4.688594 2.787319 5.876509 4.824793 2.919772 17 H 4.614467 2.086790 6.008267 4.922995 2.679928 18 H 4.874321 1.802107 4.764064 2.443019 1.082006 19 O 4.919871 3.642804 5.143229 3.835824 3.100768 11 12 13 14 15 11 C 0.000000 12 H 2.653725 0.000000 13 H 4.584639 2.495454 0.000000 14 H 1.082748 2.456206 4.772126 0.000000 15 S 3.174744 4.925641 5.881020 3.886992 0.000000 16 O 2.182548 4.096514 5.602343 2.632130 1.439772 17 H 1.083737 3.724959 5.572327 1.806442 3.050750 18 H 3.979450 5.597713 5.933418 5.047663 2.856681 19 O 4.229000 5.386088 5.789834 4.909257 1.421566 16 17 18 19 16 O 0.000000 17 H 2.166951 0.000000 18 H 3.738834 3.708120 0.000000 19 O 2.614413 4.323777 3.229738 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.496000 -1.207818 -0.244797 2 6 0 -1.415632 -1.412033 0.541167 3 6 0 -0.500617 -0.323218 0.891494 4 6 0 -0.791568 1.007975 0.342068 5 6 0 -1.968812 1.150860 -0.516270 6 6 0 -2.783242 0.107633 -0.788329 7 1 0 1.220000 0.191694 2.088320 8 1 0 -3.180020 -2.017792 -0.498020 9 1 0 -1.186300 -2.397185 0.946667 10 6 0 0.638945 -0.579045 1.597269 11 6 0 0.066360 2.048520 0.514851 12 1 0 -2.162470 2.144153 -0.922308 13 1 0 -3.664165 0.213720 -1.417921 14 1 0 -0.035131 2.981776 -0.024663 15 16 0 2.087882 -0.263410 -0.289780 16 8 0 1.781544 1.131132 -0.475129 17 1 0 0.863145 2.068703 1.249162 18 1 0 0.885187 -1.573302 1.945916 19 8 0 1.888086 -1.400440 -1.119295 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6355623 0.7981647 0.6795423 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -4.716756528765 -2.282444839068 -0.462599266678 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -2.675156895861 -2.668355313296 1.022657443629 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -0.946029085972 -0.610793197959 1.684679530585 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.495846729989 1.904797016059 0.646414860298 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -3.720515474694 2.174810591219 -0.975608889151 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -5.259565179313 0.203397305988 -1.489725891137 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 2.305465848399 0.362249381761 3.946352899302 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -6.009367037167 -3.813073840903 -0.941121387226 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -2.241782269772 -4.530022803599 1.788941390515 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 1.207430993158 -1.094236220206 3.018400992022 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 0.125402281829 3.871142053709 0.972927410716 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -4.086476010327 4.051862340253 -1.742909508695 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -6.924268388366 0.403872724648 -2.679482346593 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -0.066387868204 5.634740310466 -0.046606294141 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 3.945525122155 -0.497772581993 -0.547604817313 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 3.366630265181 2.137529893558 -0.897863666318 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H17 Shell 17 S 6 bf 52 - 52 1.631107719592 3.909282357898 2.360574097082 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 53 - 53 1.672760887716 -2.973109667763 3.677248339074 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O19 Shell 19 SP 6 bf 54 - 57 3.567965344981 -2.646447877251 -2.115160990434 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9052613663 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.600452002436E-02 A.U. after 22 cycles NFock= 21 Conv=0.91D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.29D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.35D-04 Max=3.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.81D-05 Max=6.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.39D-05 Max=1.95D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.34D-06 Max=8.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.87D-06 Max=1.88D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.43D-07 Max=5.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.15D-07 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.16D-08 Max=1.57D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.32D-09 Max=3.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17160 -1.09773 -1.08769 -1.01584 -0.99009 Alpha occ. eigenvalues -- -0.90307 -0.84374 -0.77134 -0.74327 -0.71442 Alpha occ. eigenvalues -- -0.63222 -0.61020 -0.59178 -0.56197 -0.54172 Alpha occ. eigenvalues -- -0.53560 -0.52705 -0.51960 -0.50896 -0.49487 Alpha occ. eigenvalues -- -0.48029 -0.45253 -0.43897 -0.43241 -0.42605 Alpha occ. eigenvalues -- -0.40048 -0.38222 -0.34316 -0.31306 Alpha virt. eigenvalues -- -0.03393 -0.00851 0.02182 0.03390 0.04338 Alpha virt. eigenvalues -- 0.09359 0.10604 0.14031 0.14305 0.15705 Alpha virt. eigenvalues -- 0.16890 0.18399 0.19028 0.19547 0.20790 Alpha virt. eigenvalues -- 0.21002 0.21453 0.21653 0.21748 0.22420 Alpha virt. eigenvalues -- 0.22487 0.22662 0.23367 0.28997 0.29937 Alpha virt. eigenvalues -- 0.30484 0.31088 0.34119 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17160 -1.09773 -1.08769 -1.01584 -0.99009 1 1 C 1S 0.01305 -0.22643 -0.23470 0.37462 -0.16755 2 1PX 0.00739 -0.06114 -0.05699 0.01325 -0.08837 3 1PY 0.00424 -0.06004 -0.05760 0.06783 0.07524 4 1PZ 0.00302 -0.02569 -0.02363 -0.00783 -0.07984 5 2 C 1S 0.02918 -0.24877 -0.23921 0.14535 -0.36909 6 1PX 0.01216 0.00498 0.01825 -0.15546 -0.03441 7 1PY 0.01266 -0.08611 -0.07254 -0.01056 -0.01876 8 1PZ 0.00080 0.02597 0.03145 -0.10007 -0.01777 9 3 C 1S 0.08008 -0.32573 -0.23894 -0.28241 -0.30148 10 1PX 0.03035 0.02224 0.04828 -0.15172 -0.04086 11 1PY 0.00549 -0.03216 -0.00048 -0.08064 0.18698 12 1PZ -0.00720 0.03378 0.03496 -0.06683 -0.06442 13 4 C 1S 0.05460 -0.32870 -0.22415 -0.27338 0.30471 14 1PX 0.02036 -0.00082 0.04134 -0.16425 -0.03540 15 1PY -0.01412 0.04635 0.04933 -0.04650 0.18927 16 1PZ 0.00436 0.00160 0.01209 -0.08610 -0.08644 17 5 C 1S 0.01767 -0.25219 -0.23009 0.15406 0.37873 18 1PX 0.00841 -0.03066 -0.00908 -0.12851 0.03481 19 1PY -0.00568 0.07206 0.07404 -0.11371 0.01595 20 1PZ 0.00530 -0.03942 -0.02757 -0.05473 0.01923 21 6 C 1S 0.01104 -0.22411 -0.22915 0.37167 0.16814 22 1PX 0.00650 -0.07533 -0.06937 0.04087 0.04606 23 1PY -0.00011 -0.00045 0.00380 -0.04363 0.13714 24 1PZ 0.00378 -0.05080 -0.04844 0.04002 -0.00541 25 7 H 1S 0.03965 -0.07133 -0.02001 -0.14488 -0.09127 26 8 H 1S 0.00265 -0.06470 -0.07011 0.14321 -0.06786 27 9 H 1S 0.01078 -0.07590 -0.07417 0.03474 -0.16855 28 10 C 1S 0.08233 -0.16823 -0.09169 -0.32285 -0.30131 29 1PX 0.00236 0.06898 0.05807 0.07306 0.09277 30 1PY 0.01250 -0.03495 0.00122 -0.05325 0.03166 31 1PZ -0.03922 0.04722 0.03080 0.04874 0.04453 32 11 C 1S 0.03548 -0.18639 -0.07747 -0.32887 0.32178 33 1PX 0.00143 0.03921 0.05062 0.03875 -0.09080 34 1PY -0.02426 0.07956 0.03586 0.08870 -0.03970 35 1PZ -0.00053 0.00881 0.00511 -0.01406 -0.04080 36 12 H 1S 0.00494 -0.07922 -0.07054 0.03855 0.17594 37 13 H 1S 0.00210 -0.06349 -0.06774 0.14069 0.06714 38 14 H 1S 0.00845 -0.06167 -0.02642 -0.11261 0.14767 39 15 S 1S 0.62855 0.03071 0.05754 0.02955 -0.00587 40 1PX -0.11104 0.03259 -0.01039 0.03335 0.01599 41 1PY 0.01454 -0.28907 0.36182 0.06482 -0.00088 42 1PZ -0.18733 -0.11149 0.06112 -0.05251 -0.03999 43 1D 0 -0.03060 0.01644 -0.02744 -0.00913 -0.00120 44 1D+1 0.00943 0.00660 -0.00261 0.00448 0.00355 45 1D-1 0.04634 0.04440 -0.04626 -0.00548 0.00631 46 1D+2 -0.08760 -0.00074 -0.02206 -0.01676 -0.00456 47 1D-2 -0.00839 0.02189 -0.02764 -0.00390 -0.00165 48 16 O 1S 0.40940 -0.33871 0.50695 0.12521 0.02467 49 1PX 0.03191 -0.00364 0.04759 0.05133 -0.01897 50 1PY -0.24174 0.08703 -0.15655 -0.05233 0.01287 51 1PZ 0.01024 -0.04247 0.02997 -0.02791 0.00241 52 17 H 1S 0.02268 -0.07925 -0.01341 -0.14742 0.09800 53 18 H 1S 0.02932 -0.05086 -0.03618 -0.11068 -0.13804 54 19 O 1S 0.46944 0.40319 -0.39380 -0.01501 0.04941 55 1PX 0.02142 0.02930 -0.02034 0.00854 0.00757 56 1PY 0.22966 0.09934 -0.07561 0.00899 0.01178 57 1PZ 0.13812 0.08133 -0.08121 -0.01183 -0.00219 6 7 8 9 10 O O O O O Eigenvalues -- -0.90307 -0.84374 -0.77134 -0.74327 -0.71442 1 1 C 1S 0.29665 0.28091 0.09850 -0.13767 0.19551 2 1PX 0.09011 -0.16975 -0.13956 0.00178 -0.04344 3 1PY -0.14275 0.04386 0.14450 0.09960 -0.13042 4 1PZ 0.09993 -0.12811 -0.13166 -0.02301 0.00710 5 2 C 1S 0.28303 -0.20090 -0.29298 0.05282 -0.12784 6 1PX -0.15869 -0.12348 -0.01805 0.14301 -0.18886 7 1PY -0.05597 -0.07724 0.19194 0.06118 -0.06707 8 1PZ -0.09007 -0.06809 -0.06019 0.08892 -0.10554 9 3 C 1S -0.13414 -0.18428 0.21177 0.14717 -0.13870 10 1PX -0.14967 0.21810 -0.02225 -0.04501 0.08975 11 1PY 0.01939 0.01110 0.30081 -0.09817 0.13859 12 1PZ -0.09370 0.13128 -0.08653 0.02675 0.05131 13 4 C 1S 0.12119 -0.19149 0.21613 -0.13769 0.16557 14 1PX 0.13196 0.17580 0.10146 0.08115 -0.12602 15 1PY 0.14292 0.15032 -0.25823 -0.04825 0.02997 16 1PZ 0.04012 0.06811 0.14704 0.06376 -0.09090 17 5 C 1S -0.29856 -0.18118 -0.28403 -0.06962 0.11070 18 1PX 0.14331 -0.13823 0.05619 -0.14039 0.18770 19 1PY 0.07534 -0.04624 -0.17324 -0.07236 0.09494 20 1PZ 0.07447 -0.08604 0.08757 -0.07797 0.10563 21 6 C 1S -0.27436 0.29603 0.10804 0.15580 -0.19460 22 1PX -0.02767 -0.11867 -0.05843 -0.05306 0.07674 23 1PY -0.20426 -0.16371 -0.22626 0.05886 -0.08942 24 1PZ 0.03507 -0.03835 0.02205 -0.05149 0.07768 25 7 H 1S -0.13567 0.20780 -0.07670 -0.10399 0.18196 26 8 H 1S 0.14718 0.18629 0.05148 -0.10408 0.16477 27 9 H 1S 0.11684 -0.07708 -0.25180 0.02876 -0.06880 28 10 C 1S -0.33477 0.30947 -0.16805 -0.08762 0.23867 29 1PX 0.02911 0.09682 -0.08401 -0.15534 0.11826 30 1PY 0.00415 0.02787 0.14210 -0.01963 0.01200 31 1PZ 0.01230 0.05974 -0.08629 -0.02830 0.13498 32 11 C 1S 0.36148 0.27942 -0.15323 0.12255 -0.21563 33 1PX -0.02139 0.08989 -0.01948 0.13201 -0.11260 34 1PY -0.00928 0.05654 -0.17513 0.07498 -0.12164 35 1PZ -0.00486 0.04849 0.05012 0.02476 -0.06562 36 12 H 1S -0.12433 -0.07088 -0.24986 -0.03851 0.05907 37 13 H 1S -0.13272 0.19209 0.05703 0.11758 -0.15961 38 14 H 1S 0.16315 0.13741 -0.17542 0.08495 -0.14027 39 15 S 1S -0.03419 0.02938 -0.00957 -0.42767 -0.29424 40 1PX 0.01580 -0.02789 -0.00531 -0.01734 -0.01968 41 1PY 0.00313 -0.02826 0.01208 0.00015 0.00245 42 1PZ -0.04696 0.07032 -0.02476 -0.08206 -0.00325 43 1D 0 -0.00191 0.00575 -0.00162 -0.00299 0.00031 44 1D+1 0.00416 -0.00459 0.00098 0.00396 -0.00092 45 1D-1 0.00669 0.00455 0.00023 0.01123 -0.00131 46 1D+2 -0.00394 0.00896 0.00043 -0.00961 -0.00719 47 1D-2 -0.00224 0.00039 -0.00192 -0.00101 0.00061 48 16 O 1S 0.04886 -0.04437 -0.02344 0.43067 0.28437 49 1PX -0.02866 -0.04451 0.00216 -0.07314 -0.01743 50 1PY 0.03024 0.02934 -0.02560 0.25445 0.14785 51 1PZ 0.00616 0.05256 -0.01055 -0.03017 -0.04168 52 17 H 1S 0.14923 0.19468 -0.06976 0.12392 -0.16806 53 18 H 1S -0.14956 0.15176 -0.18295 -0.05905 0.14988 54 19 O 1S 0.05463 -0.01405 0.00190 0.41489 0.29984 55 1PX 0.00604 -0.00798 -0.00048 -0.02871 -0.02893 56 1PY 0.00461 -0.00570 0.00561 -0.16075 -0.15170 57 1PZ -0.01075 0.02022 -0.01084 -0.14029 -0.10324 11 12 13 14 15 O O O O O Eigenvalues -- -0.63222 -0.61020 -0.59178 -0.56197 -0.54172 1 1 C 1S -0.04039 -0.02543 0.18577 0.00645 -0.01606 2 1PX 0.25874 0.12148 -0.09691 -0.01854 -0.11769 3 1PY 0.23404 -0.25077 -0.12156 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25 7 H 1S 0.82813 26 8 H 1S 0.85677 27 9 H 1S 0.83934 28 10 C 1S 1.12705 29 1PX 1.08797 30 1PY 1.16774 31 1PZ 1.12423 32 11 C 1S 1.13444 33 1PX 0.97305 34 1PY 1.03745 35 1PZ 1.00349 36 12 H 1S 0.85494 37 13 H 1S 0.84729 38 14 H 1S 0.85124 39 15 S 1S 1.88181 40 1PX 0.81244 41 1PY 0.77274 42 1PZ 0.86260 43 1D 0 0.07284 44 1D+1 0.01345 45 1D-1 0.12532 46 1D+2 0.19694 47 1D-2 0.08199 48 16 O 1S 1.88142 49 1PX 1.62164 50 1PY 1.42634 51 1PZ 1.70428 52 17 H 1S 0.84532 53 18 H 1S 0.82828 54 19 O 1S 1.87368 55 1PX 1.63115 56 1PY 1.46511 57 1PZ 1.64008 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.068295 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.234387 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.827260 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.107374 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.092905 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.199225 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.828134 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856770 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839337 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.506990 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.148428 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854937 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.847288 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.851243 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.820120 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.633685 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.845321 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.828284 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.610015 Mulliken charges: 1 1 C -0.068295 2 C -0.234387 3 C 0.172740 4 C -0.107374 5 C -0.092905 6 C -0.199225 7 H 0.171866 8 H 0.143230 9 H 0.160663 10 C -0.506990 11 C -0.148428 12 H 0.145063 13 H 0.152712 14 H 0.148757 15 S 1.179880 16 O -0.633685 17 H 0.154679 18 H 0.171716 19 O -0.610015 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.074935 2 C -0.073724 3 C 0.172740 4 C -0.107374 5 C 0.052158 6 C -0.046513 10 C -0.163408 11 C 0.155007 15 S 1.179880 16 O -0.633685 19 O -0.610015 APT charges: 1 1 C -0.068295 2 C -0.234387 3 C 0.172740 4 C -0.107374 5 C -0.092905 6 C -0.199225 7 H 0.171866 8 H 0.143230 9 H 0.160663 10 C -0.506990 11 C -0.148428 12 H 0.145063 13 H 0.152712 14 H 0.148757 15 S 1.179880 16 O -0.633685 17 H 0.154679 18 H 0.171716 19 O -0.610015 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.074935 2 C -0.073724 3 C 0.172740 4 C -0.107374 5 C 0.052158 6 C -0.046513 10 C -0.163408 11 C 0.155007 15 S 1.179880 16 O -0.633685 19 O -0.610015 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3866 Y= 1.1857 Z= 2.2778 Tot= 2.5968 N-N= 3.399052613663D+02 E-N=-6.083800623525D+02 KE=-3.437860410053D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.171603 -0.908089 2 O -1.097727 -1.016735 3 O -1.087693 -0.960466 4 O -1.015839 -1.018505 5 O -0.990088 -1.005338 6 O -0.903074 -0.911235 7 O -0.843742 -0.859502 8 O -0.771338 -0.777512 9 O -0.743275 -0.654859 10 O -0.714416 -0.683489 11 O -0.632218 -0.623450 12 O -0.610199 -0.581382 13 O -0.591780 -0.610361 14 O -0.561972 -0.445184 15 O -0.541722 -0.401697 16 O -0.535599 -0.429840 17 O -0.527050 -0.523748 18 O -0.519598 -0.440240 19 O -0.508963 -0.525508 20 O -0.494873 -0.484878 21 O -0.480289 -0.448680 22 O -0.452531 -0.442920 23 O -0.438969 -0.325333 24 O -0.432405 -0.399312 25 O -0.426049 -0.318893 26 O -0.400484 -0.390945 27 O -0.382218 -0.376455 28 O -0.343155 -0.282035 29 O -0.313062 -0.342712 30 V -0.033927 -0.297163 31 V -0.008512 -0.159321 32 V 0.021817 -0.130025 33 V 0.033904 -0.269917 34 V 0.043380 -0.216235 35 V 0.093585 -0.230580 36 V 0.106039 -0.034617 37 V 0.140306 -0.218477 38 V 0.143050 -0.213099 39 V 0.157047 -0.230224 40 V 0.168896 -0.198518 41 V 0.183988 -0.209794 42 V 0.190280 -0.207236 43 V 0.195468 -0.213968 44 V 0.207902 -0.222909 45 V 0.210024 -0.235088 46 V 0.214534 -0.243435 47 V 0.216530 -0.234713 48 V 0.217484 -0.262192 49 V 0.224196 -0.221676 50 V 0.224873 -0.221439 51 V 0.226616 -0.231445 52 V 0.233673 -0.241476 53 V 0.289971 -0.061147 54 V 0.299367 -0.120857 55 V 0.304837 -0.093760 56 V 0.310877 -0.102566 57 V 0.341189 -0.039745 Total kinetic energy from orbitals=-3.437860410053D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 91.974 6.720 123.896 22.599 1.582 48.908 Calling FoFJK, ICntrl= 100147 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 -0.000020345 -0.000025385 -0.000021167 2 6 0.000029855 -0.000007593 0.000014059 3 6 0.000008970 0.000005112 0.000004672 4 6 -0.000046665 -0.000003776 -0.000019133 5 6 0.000034393 -0.000020109 0.000019209 6 6 -0.000003101 0.000034072 0.000006318 7 1 -0.000005735 -0.000010417 -0.000001969 8 1 0.000001190 0.000006860 0.000003298 9 1 -0.000008807 0.000004357 -0.000001334 10 6 0.001445887 -0.000301837 -0.001856792 11 6 0.003537982 0.001911936 -0.002063886 12 1 -0.000006192 0.000006649 -0.000001133 13 1 0.000001030 -0.000006956 -0.000002972 14 1 0.000007221 0.000006147 0.000009593 15 16 -0.001467078 0.000352291 0.001867757 16 8 -0.003536982 -0.001944470 0.002044141 17 1 0.000018672 -0.000000757 -0.000002942 18 1 -0.000003368 0.000003153 -0.000007955 19 8 0.000013074 -0.000009276 0.000010236 ------------------------------------------------------------------- Cartesian Forces: Max 0.003537982 RMS 0.000957944 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006109258 RMS 0.001322264 Search for a saddle point. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01202 0.00388 0.00533 0.00817 0.01031 Eigenvalues --- 0.01323 0.01796 0.01903 0.02246 0.02298 Eigenvalues --- 0.02465 0.02521 0.02820 0.03026 0.03053 Eigenvalues --- 0.03403 0.05611 0.06930 0.08109 0.08488 Eigenvalues --- 0.09269 0.10357 0.10776 0.10936 0.11144 Eigenvalues --- 0.11249 0.12942 0.14724 0.14869 0.16448 Eigenvalues --- 0.17882 0.23185 0.25866 0.26236 0.26488 Eigenvalues --- 0.26814 0.27327 0.27473 0.27843 0.28025 Eigenvalues --- 0.32364 0.39770 0.40993 0.44298 0.45144 Eigenvalues --- 0.49523 0.58761 0.64917 0.69565 0.71183 Eigenvalues --- 0.82346 Eigenvectors required to have negative eigenvalues: R16 D19 D27 D30 D17 1 -0.72686 0.31717 -0.31140 -0.25189 0.23660 R20 D15 A27 D25 R18 1 -0.17972 -0.11690 -0.11350 -0.11273 0.09356 RFO step: Lambda0=1.974521927D-03 Lambda=-3.68538415D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04466641 RMS(Int)= 0.00535415 Iteration 2 RMS(Cart)= 0.01396794 RMS(Int)= 0.00044222 Iteration 3 RMS(Cart)= 0.00005324 RMS(Int)= 0.00044034 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00044034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55402 -0.00015 0.00000 0.00560 0.00560 2.55962 R2 2.74391 -0.00021 0.00000 -0.00773 -0.00775 2.73616 R3 2.05977 0.00000 0.00000 0.00034 0.00034 2.06011 R4 2.76798 0.00009 0.00000 -0.00930 -0.00928 2.75870 R5 2.05932 0.00000 0.00000 -0.00041 -0.00041 2.05891 R6 2.77642 0.00091 0.00000 -0.02142 -0.02140 2.75502 R7 2.57874 -0.00018 0.00000 0.02191 0.02191 2.60065 R8 2.76641 0.00015 0.00000 -0.01004 -0.01004 2.75637 R9 2.56935 0.00091 0.00000 0.02074 0.02074 2.59009 R10 2.55332 -0.00011 0.00000 0.00551 0.00549 2.55881 R11 2.06058 0.00000 0.00000 -0.00010 -0.00010 2.06049 R12 2.05595 0.00000 0.00000 -0.00045 -0.00045 2.05550 R13 2.04649 0.00000 0.00000 0.00177 0.00177 2.04826 R14 2.04469 0.00000 0.00000 0.00165 0.00165 2.04635 R15 2.04610 0.00001 0.00000 0.00142 0.00142 2.04751 R16 4.12442 0.00542 0.00000 -0.25092 -0.25095 3.87347 R17 2.04797 -0.00002 0.00000 0.00168 0.00208 2.05004 R18 2.72078 -0.00026 0.00000 0.02862 0.02862 2.74939 R19 2.68637 0.00002 0.00000 0.01058 0.01058 2.69695 R20 4.09494 0.00097 0.00000 -0.03134 -0.03151 4.06343 A1 2.10913 -0.00003 0.00000 -0.00050 -0.00054 2.10860 A2 2.12288 0.00002 0.00000 -0.00243 -0.00241 2.12046 A3 2.05117 0.00001 0.00000 0.00293 0.00294 2.05411 A4 2.12483 0.00027 0.00000 -0.00291 -0.00292 2.12191 A5 2.11907 -0.00012 0.00000 -0.00114 -0.00113 2.11793 A6 2.03928 -0.00014 0.00000 0.00405 0.00405 2.04334 A7 2.04920 -0.00016 0.00000 0.00307 0.00292 2.05212 A8 2.10135 -0.00094 0.00000 0.00104 0.00088 2.10222 A9 2.12780 0.00118 0.00000 -0.00711 -0.00727 2.12053 A10 2.05663 -0.00043 0.00000 0.00578 0.00562 2.06226 A11 2.11874 0.00245 0.00000 -0.00859 -0.00871 2.11003 A12 2.10278 -0.00196 0.00000 -0.00003 -0.00017 2.10261 A13 2.12636 0.00036 0.00000 -0.00320 -0.00324 2.12312 A14 2.03763 -0.00019 0.00000 0.00469 0.00470 2.04234 A15 2.11917 -0.00017 0.00000 -0.00153 -0.00151 2.11765 A16 2.10003 0.00000 0.00000 -0.00246 -0.00252 2.09751 A17 2.05458 -0.00001 0.00000 0.00381 0.00384 2.05843 A18 2.12856 0.00001 0.00000 -0.00136 -0.00134 2.12722 A19 2.15214 0.00001 0.00000 -0.00961 -0.01130 2.14084 A20 2.12818 0.00000 0.00000 -0.01278 -0.01448 2.11370 A21 1.96684 -0.00001 0.00000 -0.00466 -0.00649 1.96035 A22 2.13788 -0.00045 0.00000 -0.00628 -0.00674 2.13114 A23 1.68761 0.00611 0.00000 0.02367 0.02370 1.71131 A24 2.17036 -0.00050 0.00000 -0.00623 -0.00726 2.16310 A25 1.78231 -0.00416 0.00000 -0.06055 -0.06057 1.72175 A26 1.97196 0.00089 0.00000 0.00770 0.00722 1.97918 A27 2.30459 -0.00002 0.00000 -0.03689 -0.03689 2.26770 A28 2.11290 0.00395 0.00000 0.01378 0.01266 2.12556 A29 1.98976 0.00274 0.00000 -0.00508 -0.00350 1.98626 D1 0.01259 -0.00025 0.00000 0.00259 0.00263 0.01522 D2 -3.13187 -0.00051 0.00000 0.00362 0.00363 -3.12824 D3 -3.13317 0.00006 0.00000 0.00139 0.00144 -3.13172 D4 0.00556 -0.00019 0.00000 0.00242 0.00244 0.00800 D5 0.00197 0.00022 0.00000 -0.00746 -0.00740 -0.00543 D6 3.13760 0.00025 0.00000 -0.00897 -0.00894 3.12866 D7 -3.13563 -0.00008 0.00000 -0.00630 -0.00625 3.14131 D8 0.00000 -0.00005 0.00000 -0.00780 -0.00778 -0.00778 D9 -0.01168 -0.00018 0.00000 0.01785 0.01778 0.00610 D10 -3.04972 -0.00105 0.00000 0.05036 0.05038 -2.99934 D11 3.13265 0.00007 0.00000 0.01687 0.01684 -3.13370 D12 0.09461 -0.00080 0.00000 0.04938 0.04944 0.14404 D13 -0.00279 0.00062 0.00000 -0.03279 -0.03286 -0.03565 D14 -3.03718 0.00008 0.00000 -0.00264 -0.00271 -3.03990 D15 3.03358 0.00137 0.00000 -0.06530 -0.06530 2.96828 D16 -0.00082 0.00083 0.00000 -0.03515 -0.03515 -0.03597 D17 -2.87193 0.00041 0.00000 0.10181 0.10157 -2.77036 D18 -0.03649 0.00041 0.00000 -0.01124 -0.01090 -0.04739 D19 0.37797 -0.00041 0.00000 0.13517 0.13483 0.51280 D20 -3.06977 -0.00042 0.00000 0.02212 0.02236 -3.04741 D21 0.01711 -0.00068 0.00000 0.02951 0.02954 0.04665 D22 -3.13136 -0.00043 0.00000 0.02325 0.02331 -3.10805 D23 3.05254 0.00014 0.00000 -0.00091 -0.00103 3.05151 D24 -0.09594 0.00039 0.00000 -0.00717 -0.00726 -0.10319 D25 2.94437 0.00202 0.00000 -0.06283 -0.06281 2.88156 D26 1.04219 0.00296 0.00000 -0.00285 -0.00278 1.03941 D27 -0.28617 0.00111 0.00000 -0.13365 -0.13360 -0.41977 D28 -0.08722 0.00137 0.00000 -0.03223 -0.03230 -0.11952 D29 -1.98940 0.00230 0.00000 0.02776 0.02773 -1.96167 D30 2.96543 0.00045 0.00000 -0.10305 -0.10309 2.86234 D31 -0.01702 0.00026 0.00000 -0.00919 -0.00917 -0.02619 D32 3.13079 0.00022 0.00000 -0.00764 -0.00759 3.12320 D33 3.13177 0.00000 0.00000 -0.00267 -0.00269 3.12907 D34 -0.00360 -0.00004 0.00000 -0.00112 -0.00112 -0.00472 D35 -0.69988 0.00023 0.00000 -0.00597 -0.00653 -0.70641 D36 -2.88743 -0.00017 0.00000 0.01044 0.01045 -2.87698 D37 1.80059 -0.00009 0.00000 -0.01505 -0.01420 1.78640 D38 2.35343 0.00007 0.00000 0.00315 0.00229 2.35573 Item Value Threshold Converged? Maximum Force 0.006109 0.000450 NO RMS Force 0.001322 0.000300 NO Maximum Displacement 0.130391 0.001800 NO RMS Displacement 0.048688 0.001200 NO Predicted change in Energy= 9.404484D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.505161 -1.205282 0.228711 2 6 0 1.423635 -1.410179 -0.560576 3 6 0 0.500068 -0.328019 -0.887814 4 6 0 0.786024 0.992280 -0.339646 5 6 0 1.945057 1.138722 0.533702 6 6 0 2.773920 0.100194 0.794359 7 1 0 -1.220531 0.165988 -2.102013 8 1 0 3.198991 -2.012320 0.464820 9 1 0 1.206309 -2.391674 -0.980712 10 6 0 -0.677166 -0.592116 -1.549871 11 6 0 -0.095805 2.028610 -0.503934 12 1 0 2.123057 2.126804 0.959024 13 1 0 3.648722 0.209269 1.431518 14 1 0 -0.030124 2.938724 0.080313 15 16 0 -2.049073 -0.224122 0.250994 16 8 0 -1.712544 1.180265 0.427706 17 1 0 -0.821829 2.084339 -1.308082 18 1 0 -0.921414 -1.594573 -1.878586 19 8 0 -1.829647 -1.334987 1.119687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354495 0.000000 3 C 2.456953 1.459840 0.000000 4 C 2.847410 2.495430 1.457892 0.000000 5 C 2.429216 2.822449 2.502005 1.458608 0.000000 6 C 1.447915 2.437283 2.860678 2.456321 1.354066 7 H 4.603634 3.442666 2.163050 2.795525 4.232511 8 H 1.090163 2.136796 3.456975 3.936648 3.392073 9 H 2.134771 1.089530 2.183135 3.469690 3.911890 10 C 3.696828 2.461970 1.376207 2.473031 3.770030 11 C 4.214245 3.759944 2.460920 1.370618 2.456361 12 H 3.432515 3.912624 3.474343 2.182050 1.090362 13 H 2.180695 3.397361 3.947404 3.456178 2.138324 14 H 4.860296 4.630023 3.448185 2.152000 2.710518 15 S 4.658779 3.758334 2.793885 3.141061 4.229697 16 O 4.849688 4.186015 2.983482 2.620498 3.659372 17 H 4.924653 4.220490 2.782716 2.171556 3.455722 18 H 4.041493 2.696369 2.146252 3.460562 4.637530 19 O 4.427327 3.662346 3.235988 3.793094 4.550934 6 7 8 9 10 6 C 0.000000 7 H 4.934465 0.000000 8 H 2.179908 5.555703 0.000000 9 H 3.437686 3.699798 2.490834 0.000000 10 C 4.229031 1.083895 4.593533 2.666426 0.000000 11 C 3.693193 2.699672 5.303139 4.632680 2.881002 12 H 2.134920 4.939062 4.305138 5.001964 4.639863 13 H 1.087726 6.016423 2.464187 4.306871 5.314528 14 H 4.053365 3.723933 5.923500 5.573838 3.942460 15 S 4.864328 2.524938 5.548472 4.100352 2.293614 16 O 4.629184 2.769533 5.858084 4.823079 2.850291 17 H 4.613729 2.114086 6.007727 4.924957 2.691245 18 H 4.865425 1.799713 4.758550 2.443103 1.082881 19 O 4.833054 3.606009 5.116134 3.839959 3.001102 11 12 13 14 15 11 C 0.000000 12 H 2.659556 0.000000 13 H 4.591020 2.495565 0.000000 14 H 1.083497 2.463237 4.775938 0.000000 15 S 3.075706 4.840953 5.834923 3.756178 0.000000 16 O 2.049753 3.986235 5.540185 2.458332 1.454916 17 H 1.084836 3.716709 5.568404 1.812294 3.043983 18 H 3.962165 5.582963 5.924253 5.018213 2.772158 19 O 4.117783 5.256775 5.700394 4.752177 1.427164 16 17 18 19 16 O 0.000000 17 H 2.150275 0.000000 18 H 3.693859 3.724216 0.000000 19 O 2.611331 4.312952 3.143551 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.527079 -1.146930 -0.230823 2 6 0 -1.441184 -1.398097 0.538853 3 6 0 -0.485716 -0.348015 0.878768 4 6 0 -0.744332 0.991774 0.365414 5 6 0 -1.910298 1.188496 -0.488612 6 6 0 -2.769113 0.178018 -0.762227 7 1 0 1.262581 0.072862 2.080893 8 1 0 -3.244595 -1.930102 -0.476320 9 1 0 -1.244022 -2.394501 0.933040 10 6 0 0.692676 -0.657792 1.518594 11 6 0 0.166133 2.000977 0.541931 12 1 0 -2.068045 2.190598 -0.888358 13 1 0 -3.648903 0.324523 -1.384844 14 1 0 0.116592 2.926034 -0.020011 15 16 0 2.050421 -0.282622 -0.291500 16 8 0 1.748209 1.133719 -0.430892 17 1 0 0.903630 2.019041 1.337319 18 1 0 0.915030 -1.673675 1.820541 19 8 0 1.791099 -1.366645 -1.182815 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6678042 0.8181046 0.6951262 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7646422112 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\TS_berny_endo_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999829 -0.014329 -0.005867 0.010087 Ang= -2.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.561390705889E-02 A.U. after 16 cycles NFock= 15 Conv=0.63D-08 -V/T= 0.9998 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 0.000851444 0.000936177 0.000766514 2 6 -0.001096270 0.000607331 -0.000835967 3 6 0.004275713 0.001488018 0.002820230 4 6 0.003183719 -0.004476547 0.000391124 5 6 -0.001086165 0.000573196 -0.001115642 6 6 0.000347043 -0.001457407 -0.000193761 7 1 0.000318639 0.000118535 -0.000717251 8 1 -0.000021545 0.000001603 0.000028927 9 1 -0.000031114 -0.000005368 0.000044912 10 6 -0.004546642 0.000098522 0.000272809 11 6 -0.005681145 0.001059708 0.001819716 12 1 0.000001629 -0.000006908 -0.000002723 13 1 -0.000026250 -0.000012812 0.000020770 14 1 0.000428911 0.000456144 -0.000133511 15 16 -0.000161351 -0.003607973 -0.001486130 16 8 0.002695388 0.004779862 -0.001024012 17 1 0.000346849 0.000160912 -0.000684203 18 1 0.000082531 -0.000194391 -0.000290643 19 8 0.000118616 -0.000518604 0.000318842 ------------------------------------------------------------------- Cartesian Forces: Max 0.005681145 RMS 0.001748804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004134923 RMS 0.001128853 Search for a saddle point. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03001 0.00406 0.00564 0.00819 0.01033 Eigenvalues --- 0.01338 0.01796 0.01921 0.02248 0.02305 Eigenvalues --- 0.02468 0.02518 0.02826 0.03041 0.03078 Eigenvalues --- 0.03410 0.05611 0.06933 0.08117 0.08465 Eigenvalues --- 0.09253 0.10357 0.10775 0.10936 0.11144 Eigenvalues --- 0.11249 0.12938 0.14724 0.14865 0.16438 Eigenvalues --- 0.17871 0.23167 0.25844 0.26235 0.26483 Eigenvalues --- 0.26812 0.27313 0.27472 0.27840 0.28025 Eigenvalues --- 0.32081 0.39766 0.40986 0.44263 0.45024 Eigenvalues --- 0.49522 0.58748 0.64915 0.69564 0.71179 Eigenvalues --- 0.82331 Eigenvectors required to have negative eigenvalues: R16 D19 D27 D30 D17 1 -0.71412 0.31799 -0.30893 -0.25903 0.24716 R20 A27 R18 D15 R7 1 -0.16667 -0.12830 0.12523 -0.10293 0.10208 RFO step: Lambda0=9.162658940D-04 Lambda=-3.43936708D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02443419 RMS(Int)= 0.00030299 Iteration 2 RMS(Cart)= 0.00038008 RMS(Int)= 0.00008033 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00008033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55962 0.00083 0.00000 -0.00134 -0.00134 2.55829 R2 2.73616 -0.00085 0.00000 0.00193 0.00193 2.73809 R3 2.06011 -0.00001 0.00000 -0.00014 -0.00014 2.05997 R4 2.75870 -0.00094 0.00000 0.00215 0.00215 2.76085 R5 2.05891 -0.00001 0.00000 0.00015 0.00015 2.05906 R6 2.75502 -0.00267 0.00000 0.00628 0.00629 2.76130 R7 2.60065 0.00390 0.00000 -0.00560 -0.00560 2.59506 R8 2.75637 -0.00107 0.00000 0.00271 0.00271 2.75908 R9 2.59009 0.00335 0.00000 -0.00563 -0.00563 2.58446 R10 2.55881 0.00086 0.00000 -0.00131 -0.00132 2.55750 R11 2.06049 -0.00001 0.00000 0.00003 0.00003 2.06052 R12 2.05550 -0.00001 0.00000 0.00021 0.00021 2.05572 R13 2.04826 0.00029 0.00000 -0.00053 -0.00053 2.04773 R14 2.04635 0.00025 0.00000 -0.00058 -0.00058 2.04577 R15 2.04751 0.00034 0.00000 -0.00043 -0.00043 2.04708 R16 3.87347 -0.00312 0.00000 0.13123 0.13128 4.00476 R17 2.05004 0.00025 0.00000 -0.00093 -0.00080 2.04924 R18 2.74939 0.00413 0.00000 -0.00820 -0.00820 2.74119 R19 2.69695 0.00062 0.00000 -0.00355 -0.00355 2.69340 R20 4.06343 -0.00021 0.00000 0.02240 0.02229 4.08572 A1 2.10860 -0.00023 0.00000 0.00002 0.00001 2.10860 A2 2.12046 0.00012 0.00000 0.00071 0.00072 2.12118 A3 2.05411 0.00011 0.00000 -0.00073 -0.00072 2.05339 A4 2.12191 -0.00029 0.00000 0.00065 0.00064 2.12256 A5 2.11793 0.00015 0.00000 0.00031 0.00031 2.11825 A6 2.04334 0.00014 0.00000 -0.00096 -0.00096 2.04238 A7 2.05212 0.00046 0.00000 -0.00017 -0.00021 2.05191 A8 2.10222 0.00105 0.00000 -0.00001 -0.00005 2.10218 A9 2.12053 -0.00155 0.00000 0.00222 0.00218 2.12271 A10 2.06226 0.00061 0.00000 -0.00189 -0.00194 2.06031 A11 2.11003 -0.00241 0.00000 0.00333 0.00330 2.11333 A12 2.10261 0.00176 0.00000 0.00055 0.00051 2.10313 A13 2.12312 -0.00033 0.00000 0.00100 0.00098 2.12410 A14 2.04234 0.00017 0.00000 -0.00131 -0.00130 2.04103 A15 2.11765 0.00017 0.00000 0.00035 0.00035 2.11801 A16 2.09751 -0.00023 0.00000 0.00100 0.00099 2.09850 A17 2.05843 0.00011 0.00000 -0.00117 -0.00116 2.05726 A18 2.12722 0.00012 0.00000 0.00017 0.00018 2.12740 A19 2.14084 -0.00025 0.00000 0.00337 0.00316 2.14400 A20 2.11370 -0.00005 0.00000 0.00585 0.00564 2.11934 A21 1.96035 0.00001 0.00000 0.00388 0.00366 1.96401 A22 2.13114 0.00036 0.00000 0.00218 0.00208 2.13322 A23 1.71131 -0.00331 0.00000 -0.00689 -0.00700 1.70431 A24 2.16310 -0.00008 0.00000 0.00142 0.00130 2.16440 A25 1.72175 0.00251 0.00000 0.03423 0.03420 1.75594 A26 1.97918 -0.00031 0.00000 -0.00066 -0.00067 1.97851 A27 2.26770 0.00014 0.00000 0.01291 0.01291 2.28061 A28 2.12556 -0.00201 0.00000 -0.00889 -0.00912 2.11644 A29 1.98626 -0.00144 0.00000 0.00403 0.00438 1.99063 D1 0.01522 0.00013 0.00000 -0.00087 -0.00086 0.01436 D2 -3.12824 0.00024 0.00000 -0.00101 -0.00101 -3.12925 D3 -3.13172 -0.00003 0.00000 -0.00058 -0.00058 -3.13230 D4 0.00800 0.00008 0.00000 -0.00073 -0.00072 0.00728 D5 -0.00543 -0.00007 0.00000 0.00453 0.00454 -0.00090 D6 3.12866 -0.00013 0.00000 0.00478 0.00479 3.13345 D7 3.14131 0.00009 0.00000 0.00425 0.00426 -3.13762 D8 -0.00778 0.00002 0.00000 0.00450 0.00451 -0.00327 D9 0.00610 0.00002 0.00000 -0.01071 -0.01072 -0.00462 D10 -2.99934 0.00043 0.00000 -0.02755 -0.02755 -3.02689 D11 -3.13370 -0.00009 0.00000 -0.01057 -0.01058 3.13891 D12 0.14404 0.00032 0.00000 -0.02742 -0.02741 0.11663 D13 -0.03565 -0.00022 0.00000 0.01837 0.01836 -0.01729 D14 -3.03990 -0.00005 0.00000 0.00194 0.00193 -3.03797 D15 2.96828 -0.00043 0.00000 0.03522 0.03522 3.00350 D16 -0.03597 -0.00025 0.00000 0.01879 0.01879 -0.01718 D17 -2.77036 0.00050 0.00000 -0.03669 -0.03671 -2.80707 D18 -0.04739 -0.00036 0.00000 0.00258 0.00261 -0.04477 D19 0.51280 0.00076 0.00000 -0.05401 -0.05404 0.45876 D20 -3.04741 -0.00010 0.00000 -0.01474 -0.01472 -3.06213 D21 0.04665 0.00028 0.00000 -0.01550 -0.01549 0.03116 D22 -3.10805 0.00022 0.00000 -0.01239 -0.01238 -3.12043 D23 3.05151 -0.00024 0.00000 0.00109 0.00107 3.05258 D24 -0.10319 -0.00029 0.00000 0.00419 0.00418 -0.09901 D25 2.88156 -0.00070 0.00000 0.03126 0.03128 2.91284 D26 1.03941 -0.00160 0.00000 -0.00656 -0.00648 1.03292 D27 -0.41977 -0.00093 0.00000 0.05503 0.05497 -0.36479 D28 -0.11952 -0.00042 0.00000 0.01464 0.01464 -0.10488 D29 -1.96167 -0.00132 0.00000 -0.02318 -0.02313 -1.98480 D30 2.86234 -0.00065 0.00000 0.03841 0.03833 2.90067 D31 -0.02619 -0.00012 0.00000 0.00389 0.00390 -0.02230 D32 3.12320 -0.00005 0.00000 0.00363 0.00364 3.12684 D33 3.12907 -0.00006 0.00000 0.00066 0.00066 3.12973 D34 -0.00472 0.00000 0.00000 0.00040 0.00040 -0.00432 D35 -0.70641 0.00038 0.00000 0.01873 0.01870 -0.68771 D36 -2.87698 0.00024 0.00000 0.00896 0.00888 -2.86810 D37 1.78640 0.00000 0.00000 -0.01239 -0.01212 1.77427 D38 2.35573 -0.00010 0.00000 -0.01879 -0.01906 2.33667 Item Value Threshold Converged? Maximum Force 0.004135 0.000450 NO RMS Force 0.001129 0.000300 NO Maximum Displacement 0.091338 0.001800 NO RMS Displacement 0.024389 0.001200 NO Predicted change in Energy= 2.987235D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.500959 -1.206783 0.237106 2 6 0 1.417502 -1.411036 -0.548478 3 6 0 0.500096 -0.325048 -0.885311 4 6 0 0.788867 0.998480 -0.337547 5 6 0 1.957824 1.144389 0.524987 6 6 0 2.780665 0.103049 0.789847 7 1 0 -1.214038 0.184136 -2.100438 8 1 0 3.189355 -2.016162 0.480634 9 1 0 1.192326 -2.394688 -0.959543 10 6 0 -0.661715 -0.582900 -1.570518 11 6 0 -0.083596 2.038129 -0.505987 12 1 0 2.144855 2.135115 0.940205 13 1 0 3.659946 0.211476 1.421115 14 1 0 0.000923 2.960054 0.056488 15 16 0 -2.071090 -0.250868 0.266251 16 8 0 -1.760878 1.155231 0.441816 17 1 0 -0.838811 2.076354 -1.283252 18 1 0 -0.906173 -1.580747 -1.911857 19 8 0 -1.844211 -1.366257 1.124081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353788 0.000000 3 C 2.457790 1.460979 0.000000 4 C 2.850381 2.499088 1.461219 0.000000 5 C 2.430202 2.823911 2.504627 1.460040 0.000000 6 C 1.448936 2.437576 2.861890 2.457656 1.353369 7 H 4.604343 3.446470 2.161957 2.789726 4.227961 8 H 1.090087 2.136519 3.458004 3.939522 3.392303 9 H 2.134387 1.089610 2.183598 3.473218 3.913423 10 C 3.695842 2.460390 1.373244 2.474907 3.773149 11 C 4.214447 3.761892 2.463572 1.367638 2.455417 12 H 3.433575 3.914128 3.477088 2.182497 1.090378 13 H 2.180960 3.397116 3.948685 3.457653 2.137895 14 H 4.862647 4.634556 3.453702 2.150324 2.710276 15 S 4.671002 3.765641 2.818261 3.178804 4.271514 16 O 4.876913 4.203393 3.010730 2.670801 3.719648 17 H 4.923875 4.218143 2.778086 2.169218 3.458244 18 H 4.045546 2.699457 2.146664 3.464682 4.644034 19 O 4.437641 3.665819 3.258458 3.829026 4.595403 6 7 8 9 10 6 C 0.000000 7 H 4.931326 0.000000 8 H 2.180297 5.558158 0.000000 9 H 3.438295 3.707096 2.491087 0.000000 10 C 4.229873 1.083615 4.592625 2.663332 0.000000 11 C 3.691573 2.693968 5.303103 4.635035 2.887427 12 H 2.134515 4.932950 4.305263 5.003545 4.644154 13 H 1.087838 6.013137 2.463399 4.306829 5.315793 14 H 4.053056 3.719432 5.925262 5.578980 3.954587 15 S 4.892743 2.554404 5.552883 4.092484 2.338868 16 O 4.674808 2.775808 5.879120 4.825676 2.877281 17 H 4.614356 2.095012 6.007171 4.921435 2.680581 18 H 4.871052 1.801431 4.763082 2.443993 1.082576 19 O 4.864160 3.632954 5.115974 3.823574 3.045128 11 12 13 14 15 11 C 0.000000 12 H 2.658359 0.000000 13 H 4.589607 2.495428 0.000000 14 H 1.083267 2.461286 4.775494 0.000000 15 S 3.128257 4.890943 5.864491 3.827173 0.000000 16 O 2.119225 4.057502 5.588832 2.551432 1.450575 17 H 1.084413 3.721489 5.570475 1.811348 3.055394 18 H 3.968546 5.590229 5.930448 5.031508 2.805311 19 O 4.164941 5.310938 5.733517 4.822991 1.425286 16 17 18 19 16 O 0.000000 17 H 2.162068 0.000000 18 H 3.708891 3.711343 0.000000 19 O 2.613490 4.319450 3.184783 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.513709 -1.175947 -0.231278 2 6 0 -1.426818 -1.401618 0.543630 3 6 0 -0.492229 -0.331016 0.882474 4 6 0 -0.767585 1.001058 0.348696 5 6 0 -1.941367 1.170218 -0.502970 6 6 0 -2.780224 0.142356 -0.770226 7 1 0 1.238296 0.144421 2.088002 8 1 0 -3.214850 -1.973864 -0.476267 9 1 0 -1.211582 -2.391798 0.944214 10 6 0 0.671479 -0.610436 1.555903 11 6 0 0.120091 2.027421 0.519120 12 1 0 -2.118401 2.166997 -0.907956 13 1 0 -3.663012 0.268116 -1.393333 14 1 0 0.043450 2.955345 -0.034551 15 16 0 2.070388 -0.280992 -0.289313 16 8 0 1.777694 1.130628 -0.450021 17 1 0 0.881971 2.048657 1.290508 18 1 0 0.905244 -1.614448 1.886486 19 8 0 1.821662 -1.385599 -1.155002 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6537857 0.8080813 0.6870371 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.8275959986 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\TS_berny_endo_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 0.008504 0.002250 -0.004286 Ang= 1.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.542723508352E-02 A.U. after 15 cycles NFock= 14 Conv=0.82D-08 -V/T= 0.9998 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 -0.000185494 -0.000220935 -0.000188318 2 6 0.000256198 -0.000146675 0.000186269 3 6 -0.000933412 -0.000363162 -0.000626745 4 6 -0.000861557 0.001076488 0.000035517 5 6 0.000287317 -0.000125844 0.000273132 6 6 -0.000081103 0.000349352 0.000050849 7 1 -0.000137497 -0.000036194 0.000239713 8 1 0.000003276 -0.000003167 -0.000000084 9 1 -0.000005132 -0.000005095 0.000006327 10 6 0.001024155 -0.000078900 -0.000147042 11 6 0.001566716 -0.000125814 -0.000608768 12 1 0.000002709 0.000004773 -0.000002411 13 1 0.000009082 0.000003137 -0.000006305 14 1 -0.000132931 -0.000116775 0.000020248 15 16 0.000036417 0.000925432 0.000241474 16 8 -0.000672214 -0.001222969 0.000369294 17 1 -0.000135855 -0.000051264 0.000196700 18 1 -0.000013036 0.000039384 0.000025879 19 8 -0.000027640 0.000098227 -0.000065731 ------------------------------------------------------------------- Cartesian Forces: Max 0.001566716 RMS 0.000438245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001015418 RMS 0.000264877 Search for a saddle point. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.04044 0.00392 0.00636 0.00823 0.01033 Eigenvalues --- 0.01326 0.01795 0.01925 0.02247 0.02305 Eigenvalues --- 0.02488 0.02526 0.02838 0.03045 0.03175 Eigenvalues --- 0.03426 0.05635 0.06945 0.08135 0.08482 Eigenvalues --- 0.09264 0.10359 0.10776 0.10936 0.11145 Eigenvalues --- 0.11249 0.12956 0.14724 0.14870 0.16446 Eigenvalues --- 0.17880 0.23182 0.25862 0.26236 0.26487 Eigenvalues --- 0.26813 0.27323 0.27473 0.27842 0.28025 Eigenvalues --- 0.32228 0.39768 0.40991 0.44268 0.45058 Eigenvalues --- 0.49524 0.58751 0.64917 0.69564 0.71180 Eigenvalues --- 0.82340 Eigenvectors required to have negative eigenvalues: R16 D19 D27 D30 D17 1 -0.71517 0.31407 -0.30547 -0.25287 0.24452 R20 R18 A27 R7 D15 1 -0.15943 0.13505 -0.12665 0.11010 -0.10550 RFO step: Lambda0=4.927622379D-05 Lambda=-1.70023953D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00469931 RMS(Int)= 0.00001842 Iteration 2 RMS(Cart)= 0.00002845 RMS(Int)= 0.00000540 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000540 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55829 -0.00018 0.00000 0.00038 0.00038 2.55867 R2 2.73809 0.00020 0.00000 -0.00048 -0.00048 2.73761 R3 2.05997 0.00000 0.00000 0.00004 0.00004 2.06001 R4 2.76085 0.00023 0.00000 -0.00063 -0.00063 2.76022 R5 2.05906 0.00000 0.00000 -0.00001 -0.00001 2.05905 R6 2.76130 0.00072 0.00000 -0.00142 -0.00142 2.75988 R7 2.59506 -0.00078 0.00000 0.00165 0.00165 2.59671 R8 2.75908 0.00029 0.00000 -0.00064 -0.00064 2.75844 R9 2.58446 -0.00080 0.00000 0.00132 0.00132 2.58578 R10 2.55750 -0.00020 0.00000 0.00034 0.00034 2.55784 R11 2.06052 0.00000 0.00000 -0.00001 -0.00001 2.06051 R12 2.05572 0.00000 0.00000 -0.00004 -0.00004 2.05568 R13 2.04773 -0.00007 0.00000 0.00015 0.00015 2.04788 R14 2.04577 -0.00004 0.00000 0.00022 0.00022 2.04599 R15 2.04708 -0.00010 0.00000 0.00003 0.00003 2.04711 R16 4.00476 0.00080 0.00000 -0.02710 -0.02710 3.97766 R17 2.04924 -0.00004 0.00000 0.00020 0.00021 2.04945 R18 2.74119 -0.00102 0.00000 0.00202 0.00202 2.74321 R19 2.69340 -0.00012 0.00000 0.00096 0.00096 2.69436 R20 4.08572 0.00005 0.00000 -0.00303 -0.00304 4.08268 A1 2.10860 0.00006 0.00000 0.00002 0.00002 2.10863 A2 2.12118 -0.00003 0.00000 -0.00020 -0.00020 2.12099 A3 2.05339 -0.00003 0.00000 0.00017 0.00017 2.05356 A4 2.12256 0.00008 0.00000 -0.00020 -0.00020 2.12235 A5 2.11825 -0.00004 0.00000 -0.00008 -0.00008 2.11817 A6 2.04238 -0.00004 0.00000 0.00028 0.00028 2.04266 A7 2.05191 -0.00012 0.00000 0.00012 0.00012 2.05202 A8 2.10218 -0.00030 0.00000 0.00006 0.00006 2.10224 A9 2.12271 0.00042 0.00000 -0.00053 -0.00053 2.12218 A10 2.06031 -0.00016 0.00000 0.00049 0.00049 2.06080 A11 2.11333 0.00063 0.00000 -0.00084 -0.00084 2.11249 A12 2.10313 -0.00045 0.00000 0.00010 0.00010 2.10323 A13 2.12410 0.00009 0.00000 -0.00029 -0.00029 2.12381 A14 2.04103 -0.00004 0.00000 0.00033 0.00033 2.04136 A15 2.11801 -0.00004 0.00000 -0.00004 -0.00004 2.11797 A16 2.09850 0.00006 0.00000 -0.00019 -0.00019 2.09830 A17 2.05726 -0.00003 0.00000 0.00026 0.00026 2.05753 A18 2.12740 -0.00003 0.00000 -0.00007 -0.00007 2.12733 A19 2.14400 0.00009 0.00000 -0.00064 -0.00065 2.14335 A20 2.11934 0.00001 0.00000 -0.00129 -0.00131 2.11803 A21 1.96401 -0.00002 0.00000 -0.00087 -0.00089 1.96312 A22 2.13322 -0.00010 0.00000 -0.00024 -0.00025 2.13296 A23 1.70431 0.00066 0.00000 -0.00041 -0.00042 1.70389 A24 2.16440 0.00007 0.00000 -0.00020 -0.00020 2.16419 A25 1.75594 -0.00052 0.00000 -0.00662 -0.00662 1.74932 A26 1.97851 0.00005 0.00000 0.00005 0.00005 1.97855 A27 2.28061 -0.00001 0.00000 -0.00298 -0.00298 2.27762 A28 2.11644 0.00037 0.00000 0.00157 0.00157 2.11800 A29 1.99063 0.00024 0.00000 -0.00425 -0.00423 1.98640 D1 0.01436 -0.00003 0.00000 0.00036 0.00036 0.01472 D2 -3.12925 -0.00004 0.00000 0.00075 0.00075 -3.12850 D3 -3.13230 0.00000 0.00000 0.00006 0.00006 -3.13224 D4 0.00728 -0.00001 0.00000 0.00045 0.00045 0.00773 D5 -0.00090 0.00001 0.00000 -0.00042 -0.00042 -0.00132 D6 3.13345 0.00003 0.00000 -0.00055 -0.00055 3.13290 D7 -3.13762 -0.00002 0.00000 -0.00013 -0.00013 -3.13775 D8 -0.00327 0.00000 0.00000 -0.00026 -0.00026 -0.00354 D9 -0.00462 0.00000 0.00000 0.00101 0.00101 -0.00361 D10 -3.02689 -0.00009 0.00000 0.00430 0.00430 -3.02259 D11 3.13891 0.00001 0.00000 0.00063 0.00063 3.13954 D12 0.11663 -0.00008 0.00000 0.00393 0.00393 0.12056 D13 -0.01729 0.00004 0.00000 -0.00226 -0.00226 -0.01955 D14 -3.03797 -0.00002 0.00000 0.00007 0.00007 -3.03790 D15 3.00350 0.00009 0.00000 -0.00555 -0.00555 2.99795 D16 -0.01718 0.00002 0.00000 -0.00322 -0.00322 -0.02040 D17 -2.80707 -0.00020 0.00000 0.00739 0.00739 -2.79968 D18 -0.04477 0.00005 0.00000 -0.00198 -0.00198 -0.04675 D19 0.45876 -0.00026 0.00000 0.01078 0.01077 0.46953 D20 -3.06213 -0.00001 0.00000 0.00140 0.00141 -3.06072 D21 0.03116 -0.00006 0.00000 0.00229 0.00229 0.03345 D22 -3.12043 -0.00006 0.00000 0.00169 0.00169 -3.11873 D23 3.05258 0.00008 0.00000 -0.00009 -0.00009 3.05248 D24 -0.09901 0.00008 0.00000 -0.00069 -0.00069 -0.09970 D25 2.91284 0.00012 0.00000 -0.00587 -0.00587 2.90697 D26 1.03292 0.00033 0.00000 0.00265 0.00265 1.03557 D27 -0.36479 0.00028 0.00000 -0.00971 -0.00971 -0.37450 D28 -0.10488 0.00004 0.00000 -0.00351 -0.00351 -0.10839 D29 -1.98480 0.00024 0.00000 0.00501 0.00501 -1.97979 D30 2.90067 0.00020 0.00000 -0.00735 -0.00735 2.89331 D31 -0.02230 0.00003 0.00000 -0.00093 -0.00093 -0.02323 D32 3.12684 0.00001 0.00000 -0.00080 -0.00080 3.12604 D33 3.12973 0.00003 0.00000 -0.00032 -0.00032 3.12942 D34 -0.00432 0.00001 0.00000 -0.00018 -0.00018 -0.00450 D35 -0.68771 -0.00017 0.00000 -0.01085 -0.01084 -0.69855 D36 -2.86810 -0.00012 0.00000 -0.00851 -0.00852 -2.87661 D37 1.77427 0.00002 0.00000 0.00856 0.00859 1.78286 D38 2.33667 0.00000 0.00000 0.00862 0.00859 2.34526 Item Value Threshold Converged? Maximum Force 0.001015 0.000450 NO RMS Force 0.000265 0.000300 YES Maximum Displacement 0.024470 0.001800 NO RMS Displacement 0.004697 0.001200 NO Predicted change in Energy= 1.616651D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.501634 -1.206231 0.236107 2 6 0 1.417946 -1.410864 -0.549406 3 6 0 0.499856 -0.325481 -0.884883 4 6 0 0.788314 0.997434 -0.337479 5 6 0 1.956064 1.143920 0.526018 6 6 0 2.780104 0.103080 0.790039 7 1 0 -1.215186 0.181147 -2.100655 8 1 0 3.190743 -2.015332 0.478642 9 1 0 1.193374 -2.394503 -0.960812 10 6 0 -0.665215 -0.584342 -1.565913 11 6 0 -0.086119 2.036434 -0.505397 12 1 0 2.141902 2.134388 0.942369 13 1 0 3.659141 0.211926 1.421543 14 1 0 -0.005246 2.956442 0.060775 15 16 0 -2.066476 -0.245656 0.261223 16 8 0 -1.747929 1.158931 0.442717 17 1 0 -0.836419 2.077258 -1.287429 18 1 0 -0.909179 -1.582981 -1.905649 19 8 0 -1.844501 -1.363647 1.117789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353988 0.000000 3 C 2.457530 1.460647 0.000000 4 C 2.849668 2.498249 1.460467 0.000000 5 C 2.430000 2.823655 2.504062 1.459702 0.000000 6 C 1.448682 2.437542 2.861566 2.457315 1.353549 7 H 4.604348 3.445904 2.162439 2.790900 4.228850 8 H 1.090110 2.136603 3.457697 3.938842 3.392277 9 H 2.134513 1.089603 2.183479 3.472442 3.913156 10 C 3.696343 2.460891 1.374118 2.474633 3.772820 11 C 4.214400 3.761384 2.462929 1.368338 2.455792 12 H 3.433359 3.913862 3.476511 2.182402 1.090372 13 H 2.180883 3.397210 3.948354 3.457287 2.138001 14 H 4.862410 4.633697 3.452596 2.150826 2.710798 15 S 4.668079 3.762449 2.811759 3.170731 4.264020 16 O 4.867798 4.196536 3.003088 2.658442 3.704961 17 H 4.923927 4.218274 2.778638 2.169834 3.457988 18 H 4.045084 2.698988 2.146776 3.463984 4.643126 19 O 4.437457 3.664059 3.253382 3.824163 4.591555 6 7 8 9 10 6 C 0.000000 7 H 4.931992 0.000000 8 H 2.180197 5.557832 0.000000 9 H 3.438184 3.705991 2.491040 0.000000 10 C 4.230045 1.083693 4.593076 2.664053 0.000000 11 C 3.692052 2.694760 5.303109 4.634404 2.885916 12 H 2.134648 4.934085 4.305263 5.003265 4.643585 13 H 1.087820 6.013809 2.463562 4.306866 5.315919 14 H 4.053600 3.719946 5.925157 5.577897 3.952066 15 S 4.887801 2.546630 5.551340 4.091153 2.327373 16 O 4.662461 2.776440 5.870921 4.821623 2.871561 17 H 4.614379 2.097627 6.007190 4.921726 2.681601 18 H 4.870354 1.801059 4.762472 2.443771 1.082691 19 O 4.862682 3.625025 5.117312 3.822555 3.033197 11 12 13 14 15 11 C 0.000000 12 H 2.658891 0.000000 13 H 4.590088 2.495493 0.000000 14 H 1.083285 2.462361 4.776169 0.000000 15 S 3.117282 4.882521 5.859899 3.813434 0.000000 16 O 2.104885 4.041282 5.575960 2.532562 1.451646 17 H 1.084523 3.720976 5.570284 1.811482 3.050786 18 H 3.967153 5.589199 5.929709 5.028945 2.796982 19 O 4.157786 5.306452 5.732780 4.812827 1.425792 16 17 18 19 16 O 0.000000 17 H 2.160459 0.000000 18 H 3.706266 3.712795 0.000000 19 O 2.613130 4.317538 3.172398 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.514931 -1.172460 -0.231646 2 6 0 -1.427011 -1.402542 0.540868 3 6 0 -0.489866 -0.334913 0.880597 4 6 0 -0.763917 0.998686 0.352036 5 6 0 -1.937482 1.172817 -0.498348 6 6 0 -2.779258 0.147469 -0.766994 7 1 0 1.243877 0.131622 2.085844 8 1 0 -3.218173 -1.968350 -0.477305 9 1 0 -1.213112 -2.394326 0.938166 10 6 0 0.677636 -0.619127 1.547200 11 6 0 0.127310 2.022631 0.524084 12 1 0 -2.112599 2.170922 -0.900880 13 1 0 -3.662518 0.276900 -1.388646 14 1 0 0.054685 2.950584 -0.030115 15 16 0 2.066423 -0.278675 -0.289108 16 8 0 1.766951 1.132543 -0.450526 17 1 0 0.885484 2.042888 1.299295 18 1 0 0.910026 -1.625315 1.872469 19 8 0 1.819883 -1.382730 -1.156958 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6572350 0.8103743 0.6884982 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0309129274 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\TS_berny_endo_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001606 -0.000529 0.000294 Ang= -0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540852265959E-02 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9998 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 -0.000018376 -0.000023118 -0.000017910 2 6 0.000025048 -0.000011539 0.000018319 3 6 -0.000074116 -0.000029147 -0.000058736 4 6 -0.000101077 0.000110294 -0.000009204 5 6 0.000030333 -0.000012559 0.000034070 6 6 -0.000009704 0.000036915 0.000005713 7 1 -0.000014423 0.000002186 0.000020597 8 1 0.000000826 -0.000000358 -0.000000220 9 1 -0.000000601 -0.000001160 0.000000454 10 6 0.000089265 -0.000015892 -0.000030203 11 6 0.000208830 -0.000006202 -0.000074124 12 1 0.000000126 0.000000646 -0.000000058 13 1 0.000001468 0.000000283 -0.000000682 14 1 -0.000020668 -0.000021646 0.000007909 15 16 0.000011177 0.000099556 0.000055038 16 8 -0.000106470 -0.000122653 0.000020019 17 1 -0.000017635 -0.000007841 0.000031784 18 1 -0.000000486 0.000000655 -0.000003476 19 8 -0.000003518 0.000001579 0.000000712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000208830 RMS 0.000049455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000113277 RMS 0.000033721 Search for a saddle point. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03416 0.00392 0.00640 0.00826 0.01030 Eigenvalues --- 0.01305 0.01791 0.01928 0.02246 0.02304 Eigenvalues --- 0.02493 0.02524 0.02843 0.03045 0.03197 Eigenvalues --- 0.03442 0.05648 0.06948 0.08142 0.08481 Eigenvalues --- 0.09263 0.10361 0.10776 0.10936 0.11145 Eigenvalues --- 0.11249 0.12959 0.14724 0.14872 0.16445 Eigenvalues --- 0.17880 0.23186 0.25865 0.26236 0.26492 Eigenvalues --- 0.26814 0.27322 0.27473 0.27844 0.28025 Eigenvalues --- 0.32460 0.39772 0.40997 0.44288 0.45146 Eigenvalues --- 0.49525 0.58756 0.64917 0.69572 0.71181 Eigenvalues --- 0.82344 Eigenvectors required to have negative eigenvalues: R16 D19 D27 D30 D17 1 -0.72034 0.31213 -0.30438 -0.24914 0.23962 R20 R18 A27 D15 R7 1 -0.17127 0.12645 -0.12315 -0.11420 0.10360 RFO step: Lambda0=9.016167810D-07 Lambda=-4.39639971D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00152578 RMS(Int)= 0.00000124 Iteration 2 RMS(Cart)= 0.00000176 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55867 -0.00002 0.00000 0.00006 0.00006 2.55873 R2 2.73761 0.00002 0.00000 -0.00008 -0.00008 2.73753 R3 2.06001 0.00000 0.00000 0.00001 0.00001 2.06001 R4 2.76022 0.00002 0.00000 -0.00010 -0.00010 2.76012 R5 2.05905 0.00000 0.00000 -0.00001 -0.00001 2.05904 R6 2.75988 0.00007 0.00000 -0.00024 -0.00024 2.75964 R7 2.59671 -0.00005 0.00000 0.00028 0.00028 2.59698 R8 2.75844 0.00003 0.00000 -0.00008 -0.00008 2.75836 R9 2.58578 -0.00009 0.00000 0.00019 0.00019 2.58597 R10 2.55784 -0.00002 0.00000 0.00005 0.00005 2.55789 R11 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04788 0.00000 0.00000 0.00006 0.00006 2.04794 R14 2.04599 0.00000 0.00000 0.00002 0.00002 2.04601 R15 2.04711 -0.00002 0.00000 -0.00001 -0.00001 2.04710 R16 3.97766 0.00011 0.00000 -0.00347 -0.00347 3.97418 R17 2.04945 -0.00001 0.00000 0.00003 0.00003 2.04948 R18 2.74321 -0.00011 0.00000 0.00033 0.00033 2.74354 R19 2.69436 0.00000 0.00000 0.00014 0.00014 2.69449 R20 4.08268 0.00001 0.00000 -0.00140 -0.00140 4.08127 A1 2.10863 0.00001 0.00000 -0.00001 -0.00001 2.10862 A2 2.12099 0.00000 0.00000 -0.00002 -0.00002 2.12096 A3 2.05356 0.00000 0.00000 0.00003 0.00003 2.05359 A4 2.12235 0.00001 0.00000 -0.00002 -0.00002 2.12233 A5 2.11817 -0.00001 0.00000 -0.00002 -0.00002 2.11814 A6 2.04266 0.00000 0.00000 0.00004 0.00004 2.04271 A7 2.05202 -0.00002 0.00000 0.00002 0.00002 2.05204 A8 2.10224 -0.00003 0.00000 0.00000 0.00000 2.10223 A9 2.12218 0.00005 0.00000 -0.00008 -0.00008 2.12210 A10 2.06080 -0.00001 0.00000 0.00005 0.00005 2.06086 A11 2.11249 0.00007 0.00000 -0.00003 -0.00003 2.11246 A12 2.10323 -0.00005 0.00000 -0.00006 -0.00006 2.10317 A13 2.12381 0.00001 0.00000 -0.00003 -0.00003 2.12378 A14 2.04136 0.00000 0.00000 0.00005 0.00005 2.04140 A15 2.11797 0.00000 0.00000 -0.00001 -0.00001 2.11795 A16 2.09830 0.00001 0.00000 -0.00003 -0.00004 2.09827 A17 2.05753 0.00000 0.00000 0.00004 0.00004 2.05757 A18 2.12733 0.00000 0.00000 -0.00001 -0.00001 2.12732 A19 2.14335 0.00000 0.00000 -0.00014 -0.00014 2.14320 A20 2.11803 0.00000 0.00000 -0.00016 -0.00016 2.11787 A21 1.96312 0.00000 0.00000 -0.00012 -0.00012 1.96300 A22 2.13296 0.00000 0.00000 -0.00003 -0.00003 2.13293 A23 1.70389 0.00011 0.00000 0.00061 0.00061 1.70450 A24 2.16419 0.00000 0.00000 -0.00006 -0.00006 2.16413 A25 1.74932 -0.00010 0.00000 -0.00123 -0.00123 1.74809 A26 1.97855 0.00000 0.00000 0.00006 0.00006 1.97861 A27 2.27762 0.00000 0.00000 -0.00047 -0.00047 2.27715 A28 2.11800 0.00006 0.00000 0.00012 0.00012 2.11812 A29 1.98640 0.00006 0.00000 0.00113 0.00113 1.98753 D1 0.01472 -0.00001 0.00000 -0.00002 -0.00002 0.01469 D2 -3.12850 -0.00001 0.00000 0.00008 0.00008 -3.12842 D3 -3.13224 0.00000 0.00000 -0.00005 -0.00005 -3.13229 D4 0.00773 0.00000 0.00000 0.00005 0.00005 0.00778 D5 -0.00132 0.00000 0.00000 -0.00033 -0.00033 -0.00165 D6 3.13290 0.00001 0.00000 -0.00033 -0.00033 3.13257 D7 -3.13775 0.00000 0.00000 -0.00031 -0.00031 -3.13806 D8 -0.00354 0.00000 0.00000 -0.00030 -0.00030 -0.00384 D9 -0.00361 0.00000 0.00000 0.00081 0.00081 -0.00280 D10 -3.02259 -0.00002 0.00000 0.00141 0.00141 -3.02118 D11 3.13954 0.00000 0.00000 0.00071 0.00071 3.14025 D12 0.12056 -0.00001 0.00000 0.00131 0.00131 0.12187 D13 -0.01955 0.00001 0.00000 -0.00122 -0.00122 -0.02077 D14 -3.03790 0.00000 0.00000 -0.00091 -0.00091 -3.03881 D15 2.99795 0.00002 0.00000 -0.00182 -0.00182 2.99612 D16 -0.02040 0.00001 0.00000 -0.00152 -0.00152 -0.02192 D17 -2.79968 -0.00002 0.00000 0.00103 0.00103 -2.79865 D18 -0.04675 0.00000 0.00000 -0.00036 -0.00036 -0.04711 D19 0.46953 -0.00003 0.00000 0.00165 0.00165 0.47118 D20 -3.06072 -0.00001 0.00000 0.00026 0.00026 -3.06046 D21 0.03345 -0.00001 0.00000 0.00092 0.00092 0.03437 D22 -3.11873 -0.00001 0.00000 0.00077 0.00077 -3.11796 D23 3.05248 0.00001 0.00000 0.00061 0.00061 3.05310 D24 -0.09970 0.00001 0.00000 0.00047 0.00047 -0.09923 D25 2.90697 0.00003 0.00000 -0.00113 -0.00113 2.90584 D26 1.03557 0.00007 0.00000 -0.00003 -0.00003 1.03554 D27 -0.37450 0.00004 0.00000 -0.00143 -0.00143 -0.37594 D28 -0.10839 0.00001 0.00000 -0.00082 -0.00082 -0.10922 D29 -1.97979 0.00005 0.00000 0.00027 0.00027 -1.97952 D30 2.89331 0.00003 0.00000 -0.00113 -0.00113 2.89219 D31 -0.02323 0.00001 0.00000 -0.00013 -0.00013 -0.02336 D32 3.12604 0.00000 0.00000 -0.00014 -0.00014 3.12591 D33 3.12942 0.00000 0.00000 0.00002 0.00002 3.12944 D34 -0.00450 0.00000 0.00000 0.00002 0.00002 -0.00448 D35 -0.69855 0.00002 0.00000 0.00265 0.00265 -0.69590 D36 -2.87661 0.00001 0.00000 0.00285 0.00285 -2.87376 D37 1.78286 0.00000 0.00000 -0.00255 -0.00255 1.78031 D38 2.34526 0.00001 0.00000 -0.00171 -0.00171 2.34355 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.005729 0.001800 NO RMS Displacement 0.001526 0.001200 NO Predicted change in Energy= 2.309997D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.501788 -1.206308 0.235537 2 6 0 1.418352 -1.410832 -0.550408 3 6 0 0.499850 -0.325649 -0.885168 4 6 0 0.788077 0.997066 -0.337500 5 6 0 1.955169 1.143387 0.526845 6 6 0 2.779486 0.102655 0.790567 7 1 0 -1.215817 0.180555 -2.100369 8 1 0 3.191204 -2.015298 0.477584 9 1 0 1.194327 -2.394269 -0.962588 10 6 0 -0.665867 -0.584759 -1.565294 11 6 0 -0.086335 2.036168 -0.505700 12 1 0 2.140421 2.133627 0.943998 13 1 0 3.658139 0.211396 1.422620 14 1 0 -0.006301 2.955690 0.061369 15 16 0 -2.065301 -0.244985 0.261411 16 8 0 -1.747842 1.160346 0.440417 17 1 0 -0.835423 2.077624 -1.288881 18 1 0 -0.909651 -1.583465 -1.904996 19 8 0 -1.841469 -1.361027 1.120154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354021 0.000000 3 C 2.457498 1.460593 0.000000 4 C 2.849567 2.498109 1.460339 0.000000 5 C 2.429963 2.823594 2.503957 1.459659 0.000000 6 C 1.448640 2.437528 2.861516 2.457278 1.353577 7 H 4.604392 3.445829 2.162514 2.791055 4.229001 8 H 1.090112 2.136621 3.457657 3.938745 3.392270 9 H 2.134527 1.089599 2.183456 3.472308 3.913093 10 C 3.696397 2.460967 1.374265 2.474590 3.772712 11 C 4.214436 3.761369 2.462883 1.368438 2.455799 12 H 3.433318 3.913800 3.476401 2.182394 1.090372 13 H 2.180871 3.397221 3.948302 3.457247 2.138019 14 H 4.862415 4.633619 3.452435 2.150893 2.710807 15 S 4.667239 3.762192 2.810899 3.169093 4.261715 16 O 4.868509 4.197318 3.002912 2.657574 3.704059 17 H 4.923925 4.218314 2.778787 2.169904 3.457899 18 H 4.045002 2.698946 2.146821 3.463879 4.642926 19 O 4.435129 3.663290 3.251938 3.820977 4.586782 6 7 8 9 10 6 C 0.000000 7 H 4.932141 0.000000 8 H 2.180182 5.557827 0.000000 9 H 3.438155 3.705814 2.491030 0.000000 10 C 4.230020 1.083723 4.593124 2.664189 0.000000 11 C 3.692115 2.694809 5.303158 4.634395 2.885802 12 H 2.134665 4.934267 4.305260 5.003200 4.643428 13 H 1.087818 6.013971 2.463592 4.306864 5.315874 14 H 4.053659 3.719867 5.925200 5.577818 3.951687 15 S 4.885982 2.545724 5.550819 4.091793 2.326094 16 O 4.662404 2.774641 5.871990 4.822869 2.870354 17 H 4.614344 2.098114 6.007173 4.921806 2.682058 18 H 4.870194 1.801020 4.762371 2.443821 1.082701 19 O 4.858418 3.624870 5.115542 3.823802 3.032534 11 12 13 14 15 11 C 0.000000 12 H 2.658866 0.000000 13 H 4.590131 2.495500 0.000000 14 H 1.083279 2.462364 4.776220 0.000000 15 S 3.115835 4.879736 5.857855 3.811012 0.000000 16 O 2.103047 4.039735 5.575828 2.529802 1.451819 17 H 1.084539 3.720825 5.570201 1.811524 3.051314 18 H 3.967067 5.588961 5.929524 5.028574 2.796493 19 O 4.155097 5.300858 5.727975 4.808629 1.425865 16 17 18 19 16 O 0.000000 17 H 2.159717 0.000000 18 H 3.705674 3.713311 0.000000 19 O 2.613069 4.317395 3.173215 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.515921 -1.170372 -0.230954 2 6 0 -1.428383 -1.401529 0.541833 3 6 0 -0.489759 -0.335062 0.880901 4 6 0 -0.762347 0.998685 0.352315 5 6 0 -1.935192 1.173931 -0.498760 6 6 0 -2.778269 0.149554 -0.767171 7 1 0 1.245190 0.129166 2.085440 8 1 0 -3.220265 -1.965428 -0.476167 9 1 0 -1.215939 -2.393382 0.939729 10 6 0 0.678177 -0.620767 1.546410 11 6 0 0.129879 2.021835 0.524708 12 1 0 -2.108810 2.172043 -0.901924 13 1 0 -3.661097 0.279839 -1.389253 14 1 0 0.058917 2.949458 -0.030245 15 16 0 2.065279 -0.280262 -0.289541 16 8 0 1.768284 1.131969 -0.448212 17 1 0 0.886972 2.041866 1.301003 18 1 0 0.909444 -1.627296 1.871459 19 8 0 1.815717 -1.381934 -1.159674 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6573749 0.8107831 0.6889721 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0635911953 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\TS_berny_endo_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000257 -0.000114 0.000435 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540822288912E-02 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 0.9998 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 -0.000000050 -0.000000178 -0.000001050 2 6 -0.000000344 -0.000001603 0.000001945 3 6 0.000003011 -0.000002751 0.000000710 4 6 -0.000006514 0.000005155 0.000004618 5 6 0.000001384 0.000000677 -0.000000883 6 6 -0.000000384 0.000000495 0.000000400 7 1 -0.000002682 -0.000000101 0.000002825 8 1 -0.000000062 0.000000021 0.000000169 9 1 -0.000000227 0.000000051 0.000000534 10 6 0.000006099 -0.000000744 -0.000000162 11 6 0.000002637 0.000003039 -0.000008229 12 1 0.000000102 0.000000146 -0.000000318 13 1 -0.000000076 -0.000000063 -0.000000056 14 1 0.000000571 0.000000624 -0.000001886 15 16 -0.000010904 0.000005615 -0.000013979 16 8 0.000010475 -0.000012678 0.000016685 17 1 -0.000002037 0.000000240 -0.000001537 18 1 -0.000001656 0.000001074 0.000001704 19 8 0.000000658 0.000000981 -0.000001491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016685 RMS 0.000004535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000026410 RMS 0.000004622 Search for a saddle point. Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03457 0.00537 0.00661 0.00829 0.01027 Eigenvalues --- 0.01293 0.01787 0.01936 0.02246 0.02305 Eigenvalues --- 0.02512 0.02539 0.02851 0.03045 0.03206 Eigenvalues --- 0.03471 0.05663 0.06966 0.08150 0.08481 Eigenvalues --- 0.09263 0.10362 0.10776 0.10936 0.11145 Eigenvalues --- 0.11249 0.12964 0.14724 0.14874 0.16445 Eigenvalues --- 0.17886 0.23196 0.25872 0.26236 0.26496 Eigenvalues --- 0.26816 0.27323 0.27473 0.27846 0.28025 Eigenvalues --- 0.32601 0.39773 0.41005 0.44294 0.45210 Eigenvalues --- 0.49527 0.58761 0.64917 0.69575 0.71182 Eigenvalues --- 0.82352 Eigenvectors required to have negative eigenvalues: R16 D19 D27 D30 D17 1 -0.71984 0.31226 -0.30271 -0.24437 0.23851 R20 R18 A27 D15 R7 1 -0.17008 0.12519 -0.12287 -0.11789 0.10288 RFO step: Lambda0=4.563975933D-11 Lambda=-5.84843333D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00049908 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55873 0.00000 0.00000 0.00000 0.00000 2.55873 R2 2.73753 0.00000 0.00000 0.00000 0.00000 2.73753 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76012 0.00000 0.00000 -0.00001 -0.00001 2.76011 R5 2.05904 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75964 0.00000 0.00000 -0.00001 -0.00001 2.75964 R7 2.59698 0.00000 0.00000 0.00002 0.00002 2.59700 R8 2.75836 0.00000 0.00000 0.00000 0.00000 2.75835 R9 2.58597 0.00000 0.00000 0.00000 0.00000 2.58598 R10 2.55789 0.00000 0.00000 0.00000 0.00000 2.55789 R11 2.06051 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R14 2.04601 0.00000 0.00000 0.00000 0.00000 2.04601 R15 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R16 3.97418 0.00000 0.00000 -0.00008 -0.00008 3.97410 R17 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R18 2.74354 0.00000 0.00000 0.00001 0.00001 2.74354 R19 2.69449 0.00000 0.00000 0.00001 0.00001 2.69451 R20 4.08127 0.00000 0.00000 0.00028 0.00028 4.08155 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A4 2.12233 0.00000 0.00000 -0.00001 -0.00001 2.12233 A5 2.11814 0.00000 0.00000 0.00000 0.00000 2.11815 A6 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A7 2.05204 0.00000 0.00000 0.00001 0.00001 2.05205 A8 2.10223 0.00000 0.00000 0.00001 0.00001 2.10225 A9 2.12210 0.00000 0.00000 -0.00002 -0.00002 2.12208 A10 2.06086 0.00000 0.00000 0.00001 0.00001 2.06086 A11 2.11246 0.00001 0.00000 -0.00002 -0.00002 2.11244 A12 2.10317 -0.00001 0.00000 0.00001 0.00001 2.10317 A13 2.12378 0.00000 0.00000 -0.00001 -0.00001 2.12377 A14 2.04140 0.00000 0.00000 0.00000 0.00000 2.04141 A15 2.11795 0.00000 0.00000 0.00000 0.00000 2.11796 A16 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A17 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.14320 0.00000 0.00000 -0.00001 -0.00001 2.14319 A20 2.11787 0.00000 0.00000 -0.00001 -0.00001 2.11786 A21 1.96300 0.00000 0.00000 0.00000 0.00000 1.96300 A22 2.13293 -0.00001 0.00000 -0.00001 -0.00001 2.13292 A23 1.70450 -0.00001 0.00000 -0.00023 -0.00023 1.70427 A24 2.16413 0.00001 0.00000 0.00002 0.00002 2.16416 A25 1.74809 0.00001 0.00000 0.00006 0.00006 1.74815 A26 1.97861 0.00000 0.00000 -0.00001 -0.00001 1.97860 A27 2.27715 0.00000 0.00000 0.00000 0.00000 2.27715 A28 2.11812 0.00000 0.00000 0.00008 0.00008 2.11820 A29 1.98753 -0.00001 0.00000 -0.00054 -0.00054 1.98699 D1 0.01469 0.00000 0.00000 0.00002 0.00002 0.01471 D2 -3.12842 0.00000 0.00000 0.00001 0.00001 -3.12841 D3 -3.13229 0.00000 0.00000 0.00002 0.00002 -3.13227 D4 0.00778 0.00000 0.00000 0.00001 0.00001 0.00779 D5 -0.00165 0.00000 0.00000 0.00009 0.00009 -0.00157 D6 3.13257 0.00000 0.00000 0.00008 0.00008 3.13265 D7 -3.13806 0.00000 0.00000 0.00009 0.00009 -3.13797 D8 -0.00384 0.00000 0.00000 0.00008 0.00008 -0.00376 D9 -0.00280 0.00000 0.00000 -0.00022 -0.00022 -0.00302 D10 -3.02118 0.00000 0.00000 -0.00022 -0.00022 -3.02140 D11 3.14025 0.00000 0.00000 -0.00020 -0.00020 3.14004 D12 0.12187 0.00000 0.00000 -0.00021 -0.00021 0.12166 D13 -0.02077 0.00000 0.00000 0.00030 0.00030 -0.02046 D14 -3.03881 0.00000 0.00000 0.00033 0.00033 -3.03848 D15 2.99612 0.00000 0.00000 0.00031 0.00031 2.99643 D16 -0.02192 0.00000 0.00000 0.00034 0.00034 -0.02158 D17 -2.79865 0.00000 0.00000 0.00005 0.00005 -2.79861 D18 -0.04711 0.00000 0.00000 -0.00003 -0.00003 -0.04713 D19 0.47118 0.00000 0.00000 0.00004 0.00004 0.47122 D20 -3.06046 0.00000 0.00000 -0.00003 -0.00003 -3.06049 D21 0.03437 0.00000 0.00000 -0.00021 -0.00021 0.03416 D22 -3.11796 0.00000 0.00000 -0.00018 -0.00018 -3.11814 D23 3.05310 0.00000 0.00000 -0.00024 -0.00024 3.05285 D24 -0.09923 0.00000 0.00000 -0.00021 -0.00021 -0.09945 D25 2.90584 -0.00001 0.00000 0.00001 0.00001 2.90586 D26 1.03554 -0.00001 0.00000 0.00010 0.00010 1.03564 D27 -0.37594 0.00000 0.00000 0.00003 0.00003 -0.37591 D28 -0.10922 0.00000 0.00000 0.00005 0.00005 -0.10917 D29 -1.97952 -0.00001 0.00000 0.00013 0.00013 -1.97939 D30 2.89219 0.00000 0.00000 0.00006 0.00006 2.89225 D31 -0.02336 0.00000 0.00000 0.00001 0.00001 -0.02335 D32 3.12591 0.00000 0.00000 0.00002 0.00002 3.12592 D33 3.12944 0.00000 0.00000 -0.00002 -0.00002 3.12942 D34 -0.00448 0.00000 0.00000 -0.00001 -0.00001 -0.00449 D35 -0.69590 -0.00003 0.00000 -0.00142 -0.00142 -0.69732 D36 -2.87376 -0.00002 0.00000 -0.00135 -0.00135 -2.87512 D37 1.78031 0.00000 0.00000 0.00121 0.00121 1.78153 D38 2.34355 0.00000 0.00000 0.00094 0.00094 2.34449 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002141 0.001800 NO RMS Displacement 0.000499 0.001200 YES Predicted change in Energy=-2.921933D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.501775 -1.206252 0.235692 2 6 0 1.418243 -1.410833 -0.550109 3 6 0 0.499861 -0.325612 -0.885055 4 6 0 0.788151 0.997139 -0.337516 5 6 0 1.955406 1.143554 0.526589 6 6 0 2.779678 0.102806 0.790394 7 1 0 -1.215642 0.180635 -2.100470 8 1 0 3.191117 -2.015267 0.477865 9 1 0 1.194061 -2.394340 -0.962036 10 6 0 -0.665839 -0.584680 -1.565245 11 6 0 -0.086362 2.036182 -0.505577 12 1 0 2.140803 2.133864 0.943513 13 1 0 3.658443 0.211605 1.422281 14 1 0 -0.006240 2.955740 0.061421 15 16 0 -2.065533 -0.244985 0.261076 16 8 0 -1.747254 1.160019 0.441205 17 1 0 -0.835652 2.077561 -1.288569 18 1 0 -0.909679 -1.583397 -1.904883 19 8 0 -1.842528 -1.361815 1.119021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354023 0.000000 3 C 2.457490 1.460588 0.000000 4 C 2.849562 2.498107 1.460336 0.000000 5 C 2.429964 2.823600 2.503957 1.459658 0.000000 6 C 1.448639 2.437530 2.861509 2.457273 1.353578 7 H 4.604378 3.445830 2.162515 2.791035 4.228972 8 H 1.090113 2.136621 3.457649 3.938741 3.392271 9 H 2.134531 1.089600 2.183455 3.472308 3.913100 10 C 3.696418 2.460982 1.374275 2.474582 3.772730 11 C 4.214417 3.761347 2.462871 1.368440 2.455804 12 H 3.433320 3.913806 3.476403 2.182395 1.090372 13 H 2.180870 3.397223 3.948296 3.457243 2.138020 14 H 4.862374 4.633582 3.452424 2.150890 2.710804 15 S 4.667438 3.762169 2.810936 3.169337 4.262217 16 O 4.867825 4.196708 3.002598 2.657294 3.703681 17 H 4.923943 4.218324 2.778788 2.169919 3.457915 18 H 4.045036 2.698965 2.146829 3.463875 4.642955 19 O 4.435925 3.663471 3.252203 3.821863 4.588263 6 7 8 9 10 6 C 0.000000 7 H 4.932113 0.000000 8 H 2.180181 5.557816 0.000000 9 H 3.438158 3.705833 2.491033 0.000000 10 C 4.230042 1.083723 4.593146 2.664200 0.000000 11 C 3.692109 2.694813 5.303137 4.634368 2.885760 12 H 2.134667 4.934234 4.305261 5.003206 4.643446 13 H 1.087818 6.013938 2.463590 4.306867 5.315901 14 H 4.053637 3.719898 5.925152 5.577773 3.951669 15 S 4.886430 2.545656 5.550969 4.091537 2.325937 16 O 4.661839 2.775233 5.871226 4.822229 2.870413 17 H 4.614364 2.098072 6.007195 4.921815 2.681961 18 H 4.870231 1.801021 4.762407 2.443831 1.082704 19 O 4.859824 3.624536 5.116215 3.823320 3.032131 11 12 13 14 15 11 C 0.000000 12 H 2.658885 0.000000 13 H 4.590129 2.495502 0.000000 14 H 1.083279 2.462389 4.776204 0.000000 15 S 3.115863 4.880359 5.858393 3.811193 0.000000 16 O 2.103003 4.039514 5.575263 2.529818 1.451821 17 H 1.084538 3.720839 5.570224 1.811517 3.050939 18 H 3.967022 5.588992 5.929569 5.028550 2.796198 19 O 4.155698 5.302594 5.729598 4.809548 1.425872 16 17 18 19 16 O 0.000000 17 H 2.159865 0.000000 18 H 3.705670 3.713211 0.000000 19 O 2.613075 4.317360 3.172271 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.515638 -1.170949 -0.231192 2 6 0 -1.427914 -1.401924 0.541391 3 6 0 -0.489699 -0.335184 0.880709 4 6 0 -0.762745 0.998569 0.352381 5 6 0 -1.935829 1.173651 -0.498395 6 6 0 -2.778579 0.149043 -0.766952 7 1 0 1.244999 0.129473 2.085446 8 1 0 -3.219693 -1.966209 -0.476579 9 1 0 -1.215021 -2.393822 0.938937 10 6 0 0.678326 -0.620574 1.546218 11 6 0 0.129295 2.021898 0.524694 12 1 0 -2.109885 2.171818 -0.901232 13 1 0 -3.661576 0.279190 -1.388825 14 1 0 0.057964 2.949587 -0.030102 15 16 0 2.065528 -0.279601 -0.289371 16 8 0 1.767292 1.132260 -0.449025 17 1 0 0.886607 2.041997 1.300772 18 1 0 0.909944 -1.627078 1.871104 19 8 0 1.817072 -1.382076 -1.158813 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575086 0.8107445 0.6888699 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0619620292 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\TS_berny_endo_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000019 0.000013 -0.000141 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540825113148E-02 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 0.9998 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 0.000000873 0.000000652 0.000000204 2 6 -0.000000784 0.000000448 -0.000000546 3 6 0.000002272 0.000001058 0.000002862 4 6 0.000002026 -0.000002427 0.000000758 5 6 -0.000000606 0.000000244 -0.000000814 6 6 0.000000084 -0.000000977 0.000000064 7 1 0.000000163 0.000000315 -0.000000268 8 1 -0.000000085 -0.000000037 0.000000134 9 1 -0.000000273 -0.000000130 0.000000342 10 6 -0.000003439 -0.000000202 -0.000002614 11 6 -0.000002326 0.000000492 0.000000953 12 1 0.000000122 0.000000050 -0.000000176 13 1 0.000000073 0.000000018 -0.000000058 14 1 0.000000487 0.000000648 -0.000000631 15 16 0.000003503 -0.000002384 -0.000000932 16 8 -0.000001676 0.000003130 0.000000573 17 1 0.000000239 -0.000000018 -0.000000181 18 1 0.000000343 -0.000000369 -0.000000613 19 8 -0.000000997 -0.000000512 0.000000943 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003503 RMS 0.000001263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000004265 RMS 0.000001114 Search for a saddle point. Step number 6 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03442 0.00477 0.00675 0.00830 0.01024 Eigenvalues --- 0.01282 0.01784 0.01939 0.02245 0.02305 Eigenvalues --- 0.02511 0.02554 0.02858 0.03045 0.03213 Eigenvalues --- 0.03496 0.05697 0.06978 0.08159 0.08482 Eigenvalues --- 0.09263 0.10363 0.10776 0.10936 0.11145 Eigenvalues --- 0.11250 0.12975 0.14724 0.14876 0.16446 Eigenvalues --- 0.17901 0.23208 0.25885 0.26236 0.26501 Eigenvalues --- 0.26818 0.27323 0.27473 0.27847 0.28025 Eigenvalues --- 0.32720 0.39775 0.41005 0.44301 0.45241 Eigenvalues --- 0.49528 0.58763 0.64917 0.69577 0.71182 Eigenvalues --- 0.82355 Eigenvectors required to have negative eigenvalues: R16 D19 D27 D30 D17 1 -0.72387 0.30948 -0.30239 -0.24267 0.23627 R20 R18 A27 D15 R7 1 -0.16972 0.12461 -0.12093 -0.11660 0.10271 RFO step: Lambda0=3.097476095D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003539 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55873 0.00000 0.00000 0.00000 0.00000 2.55873 R2 2.73753 0.00000 0.00000 0.00000 0.00000 2.73753 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76011 0.00000 0.00000 0.00000 0.00000 2.76011 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75964 0.00000 0.00000 0.00000 0.00000 2.75963 R7 2.59700 0.00000 0.00000 0.00001 0.00001 2.59701 R8 2.75835 0.00000 0.00000 0.00000 0.00000 2.75835 R9 2.58598 0.00000 0.00000 0.00000 0.00000 2.58598 R10 2.55789 0.00000 0.00000 0.00000 0.00000 2.55789 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R14 2.04601 0.00000 0.00000 0.00000 0.00000 2.04602 R15 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R16 3.97410 0.00000 0.00000 0.00001 0.00001 3.97411 R17 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R18 2.74354 0.00000 0.00000 0.00000 0.00000 2.74355 R19 2.69451 0.00000 0.00000 0.00000 0.00000 2.69451 R20 4.08155 0.00000 0.00000 -0.00002 -0.00002 4.08153 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A4 2.12233 0.00000 0.00000 0.00000 0.00000 2.12233 A5 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A6 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A7 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A8 2.10225 0.00000 0.00000 0.00000 0.00000 2.10224 A9 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A10 2.06086 0.00000 0.00000 0.00000 0.00000 2.06087 A11 2.11244 0.00000 0.00000 0.00000 0.00000 2.11244 A12 2.10317 0.00000 0.00000 0.00000 0.00000 2.10318 A13 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A14 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 A15 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A16 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A17 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.14319 0.00000 0.00000 0.00000 0.00000 2.14319 A20 2.11786 0.00000 0.00000 0.00000 0.00000 2.11786 A21 1.96300 0.00000 0.00000 0.00000 0.00000 1.96300 A22 2.13292 0.00000 0.00000 0.00000 0.00000 2.13293 A23 1.70427 0.00000 0.00000 0.00001 0.00001 1.70428 A24 2.16416 0.00000 0.00000 0.00000 0.00000 2.16416 A25 1.74815 0.00000 0.00000 0.00002 0.00002 1.74817 A26 1.97860 0.00000 0.00000 0.00000 0.00000 1.97859 A27 2.27715 0.00000 0.00000 0.00000 0.00000 2.27715 A28 2.11820 0.00000 0.00000 -0.00004 -0.00004 2.11816 A29 1.98699 0.00000 0.00000 -0.00002 -0.00002 1.98696 D1 0.01471 0.00000 0.00000 0.00000 0.00000 0.01472 D2 -3.12841 0.00000 0.00000 0.00001 0.00001 -3.12841 D3 -3.13227 0.00000 0.00000 0.00000 0.00000 -3.13227 D4 0.00779 0.00000 0.00000 0.00000 0.00000 0.00779 D5 -0.00157 0.00000 0.00000 0.00002 0.00002 -0.00155 D6 3.13265 0.00000 0.00000 0.00002 0.00002 3.13267 D7 -3.13797 0.00000 0.00000 0.00002 0.00002 -3.13795 D8 -0.00376 0.00000 0.00000 0.00002 0.00002 -0.00373 D9 -0.00302 0.00000 0.00000 -0.00004 -0.00004 -0.00306 D10 -3.02140 0.00000 0.00000 -0.00004 -0.00004 -3.02145 D11 3.14004 0.00000 0.00000 -0.00004 -0.00004 3.14000 D12 0.12166 0.00000 0.00000 -0.00005 -0.00005 0.12161 D13 -0.02046 0.00000 0.00000 0.00005 0.00005 -0.02042 D14 -3.03848 0.00000 0.00000 0.00004 0.00004 -3.03843 D15 2.99643 0.00000 0.00000 0.00006 0.00006 2.99649 D16 -0.02158 0.00000 0.00000 0.00005 0.00005 -0.02153 D17 -2.79861 0.00000 0.00000 -0.00002 -0.00002 -2.79862 D18 -0.04713 0.00000 0.00000 -0.00002 -0.00002 -0.04715 D19 0.47122 0.00000 0.00000 -0.00003 -0.00003 0.47120 D20 -3.06049 0.00000 0.00000 -0.00003 -0.00003 -3.06051 D21 0.03416 0.00000 0.00000 -0.00003 -0.00003 0.03413 D22 -3.11814 0.00000 0.00000 -0.00004 -0.00004 -3.11818 D23 3.05285 0.00000 0.00000 -0.00003 -0.00003 3.05283 D24 -0.09945 0.00000 0.00000 -0.00003 -0.00003 -0.09948 D25 2.90586 0.00000 0.00000 0.00002 0.00002 2.90587 D26 1.03564 0.00000 0.00000 -0.00001 -0.00001 1.03562 D27 -0.37591 0.00000 0.00000 0.00000 0.00000 -0.37591 D28 -0.10917 0.00000 0.00000 0.00001 0.00001 -0.10916 D29 -1.97939 0.00000 0.00000 -0.00002 -0.00002 -1.97941 D30 2.89225 0.00000 0.00000 -0.00001 -0.00001 2.89224 D31 -0.02335 0.00000 0.00000 0.00000 0.00000 -0.02335 D32 3.12592 0.00000 0.00000 0.00000 0.00000 3.12592 D33 3.12942 0.00000 0.00000 0.00000 0.00000 3.12942 D34 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00449 D35 -0.69732 0.00000 0.00000 0.00002 0.00002 -0.69729 D36 -2.87512 0.00000 0.00000 0.00001 0.00001 -2.87510 D37 1.78153 0.00000 0.00000 0.00008 0.00008 1.78161 D38 2.34449 0.00000 0.00000 0.00008 0.00008 2.34457 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000107 0.001800 YES RMS Displacement 0.000035 0.001200 YES Predicted change in Energy=-4.131083D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4597 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3684 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0878 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0837 -DE/DX = 0.0 ! ! R14 R(10,18) 1.0827 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0833 -DE/DX = 0.0 ! ! R16 R(11,16) 2.103 -DE/DX = 0.0 ! ! R17 R(11,17) 1.0845 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4518 -DE/DX = 0.0 ! ! R19 R(15,19) 1.4259 -DE/DX = 0.0 ! ! R20 R(16,17) 2.1599 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8151 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5222 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6621 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6003 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3609 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0387 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5737 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4498 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.586 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0788 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.0341 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.5029 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.683 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.964 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.35 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2221 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.8899 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8865 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.7958 -DE/DX = 0.0 ! ! A20 A(3,10,18) 121.3445 -DE/DX = 0.0 ! ! A21 A(7,10,18) 112.4717 -DE/DX = 0.0 ! ! A22 A(4,11,14) 122.2075 -DE/DX = 0.0 ! ! A23 A(4,11,16) 97.6476 -DE/DX = 0.0 ! ! A24 A(4,11,17) 123.997 -DE/DX = 0.0 ! ! A25 A(14,11,16) 100.1619 -DE/DX = 0.0 ! ! A26 A(14,11,17) 113.3653 -DE/DX = 0.0 ! ! A27 A(16,15,19) 130.471 -DE/DX = 0.0 ! ! A28 A(11,16,15) 121.3639 -DE/DX = 0.0 ! ! A29 A(15,16,17) 113.8459 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.8431 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.2449 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.4658 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.4463 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0897 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.4875 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7924 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.2152 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.173 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -173.1135 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.9113 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 6.9708 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.1725 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -174.0918 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 171.6829 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -1.2365 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -160.3483 -DE/DX = 0.0 ! ! D18 D(2,3,10,18) -2.7004 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) 26.9991 -DE/DX = 0.0 ! ! D20 D(4,3,10,18) -175.353 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.9572 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -178.6564 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 174.9157 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -5.6979 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) 166.4933 -DE/DX = 0.0 ! ! D26 D(3,4,11,16) 59.3376 -DE/DX = 0.0 ! ! D27 D(3,4,11,17) -21.5379 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) -6.2551 -DE/DX = 0.0 ! ! D29 D(5,4,11,16) -113.4107 -DE/DX = 0.0 ! ! D30 D(5,4,11,17) 165.7138 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.3379 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 179.1022 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.3025 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.2574 -DE/DX = 0.0 ! ! D35 D(4,11,16,15) -39.9534 -DE/DX = 0.0 ! ! D36 D(14,11,16,15) -164.7321 -DE/DX = 0.0 ! ! D37 D(19,15,16,11) 102.074 -DE/DX = 0.0 ! ! D38 D(19,15,16,17) 134.3296 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.501775 -1.206252 0.235692 2 6 0 1.418243 -1.410833 -0.550109 3 6 0 0.499861 -0.325612 -0.885055 4 6 0 0.788151 0.997139 -0.337516 5 6 0 1.955406 1.143554 0.526589 6 6 0 2.779678 0.102806 0.790394 7 1 0 -1.215642 0.180635 -2.100470 8 1 0 3.191117 -2.015267 0.477865 9 1 0 1.194061 -2.394340 -0.962036 10 6 0 -0.665839 -0.584680 -1.565245 11 6 0 -0.086362 2.036182 -0.505577 12 1 0 2.140803 2.133864 0.943513 13 1 0 3.658443 0.211605 1.422281 14 1 0 -0.006240 2.955740 0.061421 15 16 0 -2.065533 -0.244985 0.261076 16 8 0 -1.747254 1.160019 0.441205 17 1 0 -0.835652 2.077561 -1.288569 18 1 0 -0.909679 -1.583397 -1.904883 19 8 0 -1.842528 -1.361815 1.119021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354023 0.000000 3 C 2.457490 1.460588 0.000000 4 C 2.849562 2.498107 1.460336 0.000000 5 C 2.429964 2.823600 2.503957 1.459658 0.000000 6 C 1.448639 2.437530 2.861509 2.457273 1.353578 7 H 4.604378 3.445830 2.162515 2.791035 4.228972 8 H 1.090113 2.136621 3.457649 3.938741 3.392271 9 H 2.134531 1.089600 2.183455 3.472308 3.913100 10 C 3.696418 2.460982 1.374275 2.474582 3.772730 11 C 4.214417 3.761347 2.462871 1.368440 2.455804 12 H 3.433320 3.913806 3.476403 2.182395 1.090372 13 H 2.180870 3.397223 3.948296 3.457243 2.138020 14 H 4.862374 4.633582 3.452424 2.150890 2.710804 15 S 4.667438 3.762169 2.810936 3.169337 4.262217 16 O 4.867825 4.196708 3.002598 2.657294 3.703681 17 H 4.923943 4.218324 2.778788 2.169919 3.457915 18 H 4.045036 2.698965 2.146829 3.463875 4.642955 19 O 4.435925 3.663471 3.252203 3.821863 4.588263 6 7 8 9 10 6 C 0.000000 7 H 4.932113 0.000000 8 H 2.180181 5.557816 0.000000 9 H 3.438158 3.705833 2.491033 0.000000 10 C 4.230042 1.083723 4.593146 2.664200 0.000000 11 C 3.692109 2.694813 5.303137 4.634368 2.885760 12 H 2.134667 4.934234 4.305261 5.003206 4.643446 13 H 1.087818 6.013938 2.463590 4.306867 5.315901 14 H 4.053637 3.719898 5.925152 5.577773 3.951669 15 S 4.886430 2.545656 5.550969 4.091537 2.325937 16 O 4.661839 2.775233 5.871226 4.822229 2.870413 17 H 4.614364 2.098072 6.007195 4.921815 2.681961 18 H 4.870231 1.801021 4.762407 2.443831 1.082704 19 O 4.859824 3.624536 5.116215 3.823320 3.032131 11 12 13 14 15 11 C 0.000000 12 H 2.658885 0.000000 13 H 4.590129 2.495502 0.000000 14 H 1.083279 2.462389 4.776204 0.000000 15 S 3.115863 4.880359 5.858393 3.811193 0.000000 16 O 2.103003 4.039514 5.575263 2.529818 1.451821 17 H 1.084538 3.720839 5.570224 1.811517 3.050939 18 H 3.967022 5.588992 5.929569 5.028550 2.796198 19 O 4.155698 5.302594 5.729598 4.809548 1.425872 16 17 18 19 16 O 0.000000 17 H 2.159865 0.000000 18 H 3.705670 3.713211 0.000000 19 O 2.613075 4.317360 3.172271 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.515638 -1.170949 -0.231192 2 6 0 -1.427914 -1.401924 0.541391 3 6 0 -0.489699 -0.335184 0.880709 4 6 0 -0.762745 0.998569 0.352381 5 6 0 -1.935829 1.173651 -0.498395 6 6 0 -2.778579 0.149043 -0.766952 7 1 0 1.244999 0.129473 2.085446 8 1 0 -3.219693 -1.966209 -0.476579 9 1 0 -1.215021 -2.393822 0.938937 10 6 0 0.678326 -0.620574 1.546218 11 6 0 0.129295 2.021898 0.524694 12 1 0 -2.109885 2.171818 -0.901232 13 1 0 -3.661576 0.279190 -1.388825 14 1 0 0.057964 2.949587 -0.030102 15 16 0 2.065528 -0.279601 -0.289371 16 8 0 1.767292 1.132260 -0.449025 17 1 0 0.886607 2.041997 1.300772 18 1 0 0.909944 -1.627078 1.871104 19 8 0 1.817072 -1.382076 -1.158813 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575086 0.8107445 0.6888699 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74639 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56409 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37828 -0.34187 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00814 0.02268 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14092 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18732 0.19371 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28457 0.29401 Alpha virt. eigenvalues -- 0.30005 0.30520 0.33598 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98976 1 1 C 1S 0.01744 0.28018 -0.16935 0.37493 -0.15798 2 1PX 0.00948 0.07614 -0.03872 0.01536 -0.08769 3 1PY 0.00541 0.07247 -0.03900 0.06648 0.07889 4 1PZ 0.00375 0.03008 -0.01485 -0.00704 -0.07869 5 2 C 1S 0.03678 0.30298 -0.16232 0.15001 -0.36708 6 1PX 0.01453 -0.00724 0.01903 -0.15422 -0.04002 7 1PY 0.01570 0.10459 -0.04556 -0.00651 -0.01963 8 1PZ 0.00064 -0.03300 0.02463 -0.09604 -0.01961 9 3 C 1S 0.09723 0.38046 -0.12679 -0.27199 -0.30996 10 1PX 0.03425 -0.03685 0.04713 -0.15042 -0.04022 11 1PY 0.00677 0.03570 0.01151 -0.08261 0.18563 12 1PZ -0.00917 -0.04392 0.02569 -0.06012 -0.06058 13 4 C 1S 0.06816 0.38382 -0.10971 -0.27890 0.29208 14 1PX 0.02353 -0.01062 0.04870 -0.16612 -0.03749 15 1PY -0.01771 -0.05940 0.03623 -0.04586 0.19155 16 1PZ 0.00482 -0.00586 0.01388 -0.08309 -0.08855 17 5 C 1S 0.02353 0.30724 -0.15147 0.14488 0.38240 18 1PX 0.01036 0.03228 0.00478 -0.13181 0.03105 19 1PY -0.00767 -0.09033 0.05328 -0.10975 0.01348 20 1PZ 0.00674 0.04647 -0.01384 -0.05438 0.01746 21 6 C 1S 0.01504 0.27693 -0.16402 0.36626 0.17674 22 1PX 0.00850 0.09259 -0.04629 0.03901 0.04929 23 1PY -0.00031 -0.00294 0.00635 -0.04770 0.13498 24 1PZ 0.00494 0.06168 -0.03270 0.03947 -0.00471 25 7 H 1S 0.04545 0.07305 0.00802 -0.13946 -0.09544 26 8 H 1S 0.00366 0.08044 -0.05199 0.14333 -0.06412 27 9 H 1S 0.01326 0.09188 -0.05033 0.03754 -0.16769 28 10 C 1S 0.09885 0.18263 -0.02668 -0.30869 -0.30687 29 1PX 0.00116 -0.08344 0.03499 0.07196 0.09603 30 1PY 0.01570 0.03645 0.01516 -0.05435 0.02753 31 1PZ -0.04585 -0.04853 0.01271 0.04141 0.04128 32 11 C 1S 0.04405 0.20568 -0.00364 -0.33846 0.31398 33 1PX 0.00053 -0.05322 0.03963 0.04410 -0.08910 34 1PY -0.02947 -0.08543 0.00446 0.08566 -0.03169 35 1PZ -0.00117 -0.00996 0.00107 -0.01455 -0.04007 36 12 H 1S 0.00664 0.09597 -0.04540 0.03481 0.17745 37 13 H 1S 0.00299 0.07872 -0.04975 0.13847 0.07087 38 14 H 1S 0.01078 0.06884 -0.00175 -0.11759 0.14625 39 15 S 1S 0.62512 -0.05900 0.05842 0.03922 -0.00586 40 1PX -0.12198 -0.02339 -0.01399 0.03445 0.01738 41 1PY 0.01079 0.16725 0.42121 0.08141 -0.00053 42 1PZ -0.18347 0.09979 0.09834 -0.05423 -0.04740 43 1D 0 -0.02558 -0.00853 -0.03372 -0.01125 -0.00119 44 1D+1 0.01121 -0.00766 -0.00702 0.00485 0.00459 45 1D-1 0.04962 -0.02977 -0.05370 -0.00610 0.00755 46 1D+2 -0.08189 0.00795 -0.02462 -0.01970 -0.00526 47 1D-2 -0.00388 -0.01390 -0.03385 -0.00481 -0.00161 48 16 O 1S 0.39512 0.16921 0.59366 0.15446 0.03065 49 1PX 0.02486 -0.01491 0.04289 0.05874 -0.02198 50 1PY -0.23577 -0.03173 -0.17857 -0.06509 0.01467 51 1PZ 0.00746 0.03343 0.04028 -0.03086 0.00264 52 17 H 1S 0.02620 0.08192 0.01763 -0.15044 0.09582 53 18 H 1S 0.03501 0.05693 -0.01692 -0.10552 -0.14018 54 19 O 1S 0.47508 -0.28192 -0.47892 -0.02376 0.05897 55 1PX 0.02956 -0.02665 -0.03268 0.00838 0.00905 56 1PY 0.22481 -0.07528 -0.09054 0.00981 0.01409 57 1PZ 0.14907 -0.05982 -0.10117 -0.01354 -0.00149 6 7 8 9 10 O O O O O Eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74639 -0.71335 1 1 C 1S 0.30188 0.27570 0.10343 -0.14674 0.19183 2 1PX 0.08464 -0.16802 -0.14114 0.00150 -0.04886 3 1PY -0.14293 0.05062 0.14544 0.10890 -0.12682 4 1PZ 0.09582 -0.12550 -0.13064 -0.02701 0.00519 5 2 C 1S 0.28025 -0.19862 -0.29883 0.04901 -0.12705 6 1PX -0.16265 -0.12120 -0.01987 0.15538 -0.18487 7 1PY -0.05310 -0.07509 0.18804 0.06583 -0.06200 8 1PZ -0.08803 -0.06445 -0.06074 0.09165 -0.09873 9 3 C 1S -0.13617 -0.18340 0.20362 0.16174 -0.13088 10 1PX -0.14826 0.22227 -0.01402 -0.04674 0.09433 11 1PY 0.01979 -0.00031 0.30596 -0.10001 0.13130 12 1PZ -0.08518 0.12751 -0.08085 0.02868 0.05402 13 4 C 1S 0.10889 -0.19990 0.21730 -0.14606 0.16045 14 1PX 0.13705 0.17437 0.10162 0.08221 -0.11980 15 1PY 0.14116 0.14448 -0.25721 -0.06326 0.03446 16 1PZ 0.04171 0.06553 0.14592 0.06734 -0.08918 17 5 C 1S -0.30083 -0.17143 -0.28633 -0.07348 0.10648 18 1PX 0.13936 -0.14439 0.05281 -0.15106 0.18572 19 1PY 0.06896 -0.04313 -0.17303 -0.07631 0.08888 20 1PZ 0.07018 -0.08815 0.08590 -0.08116 0.10134 21 6 C 1S -0.26366 0.30220 0.10913 0.16770 -0.18833 22 1PX -0.03378 -0.11956 -0.06545 -0.05363 0.07108 23 1PY -0.20567 -0.15400 -0.22695 0.06319 -0.09169 24 1PZ 0.03406 -0.03767 0.02126 -0.05288 0.07415 25 7 H 1S -0.13516 0.20957 -0.07440 -0.10494 0.18002 26 8 H 1S 0.15052 0.18170 0.05571 -0.11079 0.16354 27 9 H 1S 0.11608 -0.07447 -0.25268 0.02461 -0.06669 28 10 C 1S -0.33200 0.31790 -0.16511 -0.09025 0.23976 29 1PX 0.02960 0.09550 -0.07814 -0.16669 0.10617 30 1PY 0.00327 0.02338 0.14302 -0.01676 0.00500 31 1PZ 0.01045 0.05888 -0.08026 -0.02334 0.13810 32 11 C 1S 0.36729 0.27447 -0.15001 0.12079 -0.20912 33 1PX -0.01727 0.09132 -0.02568 0.14434 -0.10422 34 1PY -0.00272 0.05760 -0.17512 0.07432 -0.11821 35 1PZ -0.00293 0.05002 0.04926 0.02347 -0.07160 36 12 H 1S -0.12568 -0.06556 -0.24986 -0.04251 0.05752 37 13 H 1S -0.12726 0.19353 0.05822 0.12450 -0.15392 38 14 H 1S 0.16776 0.13581 -0.17390 0.08564 -0.13452 39 15 S 1S -0.04023 0.03297 -0.00696 -0.41634 -0.31013 40 1PX 0.01674 -0.03053 -0.00519 -0.01563 -0.02093 41 1PY 0.00276 -0.03433 0.01493 -0.00275 -0.00061 42 1PZ -0.05380 0.07897 -0.02598 -0.08777 -0.00339 43 1D 0 -0.00179 0.00710 -0.00204 -0.00191 0.00133 44 1D+1 0.00519 -0.00551 0.00104 0.00489 -0.00107 45 1D-1 0.00822 0.00405 0.00035 0.01273 -0.00116 46 1D+2 -0.00410 0.01051 0.00028 -0.00766 -0.00642 47 1D-2 -0.00227 0.00062 -0.00223 -0.00006 0.00124 48 16 O 1S 0.05732 -0.05197 -0.03150 0.41804 0.29726 49 1PX -0.03521 -0.04908 0.00430 -0.07435 -0.01833 50 1PY 0.03715 0.03395 -0.03244 0.25307 0.15718 51 1PZ 0.00896 0.05785 -0.01114 -0.02186 -0.04155 52 17 H 1S 0.15464 0.19283 -0.06936 0.12477 -0.16430 53 18 H 1S -0.14841 0.15592 -0.17932 -0.06040 0.15027 54 19 O 1S 0.06568 -0.01846 -0.00127 0.40032 0.31365 55 1PX 0.00669 -0.00849 -0.00029 -0.03161 -0.03585 56 1PY 0.00565 -0.00714 0.00759 -0.14191 -0.15212 57 1PZ -0.01140 0.02218 -0.01048 -0.13650 -0.11188 11 12 13 14 15 O O O O O Eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56409 -0.54223 1 1 C 1S -0.03727 -0.02565 0.18476 0.01429 -0.02107 2 1PX 0.25917 0.12188 -0.10274 -0.04041 -0.13822 3 1PY 0.22779 -0.24829 -0.12712 -0.01216 -0.11628 4 1PZ 0.11134 0.14845 -0.04242 0.07615 -0.02685 5 2 C 1S -0.00619 0.07846 -0.18114 -0.00659 -0.00804 6 1PX -0.11176 -0.19916 -0.05141 -0.07878 0.04877 7 1PY 0.22486 -0.20048 0.18749 0.05286 -0.05404 8 1PZ -0.12768 -0.07263 -0.10222 0.08093 0.08924 9 3 C 1S -0.10236 -0.02697 0.20188 0.05862 0.02353 10 1PX -0.15140 0.08170 0.16006 -0.10871 -0.12602 11 1PY 0.05270 0.27298 -0.03030 0.07570 0.08705 12 1PZ -0.09880 -0.01192 0.05992 0.20843 -0.02677 13 4 C 1S -0.09190 -0.02705 -0.21228 -0.01082 0.06877 14 1PX -0.11643 0.17190 -0.10944 -0.11266 -0.09374 15 1PY -0.15451 -0.16601 -0.14002 0.01967 -0.13597 16 1PZ -0.02313 0.17010 -0.05928 0.21458 0.02851 17 5 C 1S -0.00557 0.08365 0.17286 0.01085 0.01849 18 1PX -0.00725 -0.23842 -0.00776 -0.08597 0.04000 19 1PY -0.27423 0.02785 0.20117 0.05545 0.01574 20 1PZ 0.07677 -0.16297 -0.07576 0.05894 0.05471 21 6 C 1S -0.03858 -0.03062 -0.19098 -0.01700 -0.01867 22 1PX 0.30359 0.01605 0.14047 -0.04010 -0.10126 23 1PY 0.00764 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1D 0 0.00267 -0.00281 0.00171 0.01162 0.01557 44 1D+1 -0.00336 -0.00290 0.00068 -0.01494 -0.01175 45 1D-1 0.01246 0.01548 0.00857 -0.01635 0.06066 46 1D+2 0.00075 0.00395 0.00908 -0.03260 -0.01039 47 1D-2 0.00188 -0.00698 0.00373 0.00077 0.02735 48 16 O 1S 0.01548 -0.02771 0.00328 -0.09496 0.27029 49 1PX -0.02268 -0.07671 -0.04005 0.45799 0.05676 50 1PY 0.06263 -0.00537 0.04540 -0.12518 0.48181 51 1PZ 0.09598 0.13691 0.01595 -0.15938 -0.00977 52 17 H 1S 0.19354 0.16451 0.10400 0.08799 0.09189 53 18 H 1S 0.07796 -0.21223 -0.17338 -0.02488 0.06888 54 19 O 1S 0.00681 0.05618 -0.05058 0.08531 -0.25813 55 1PX 0.00313 -0.04405 -0.01649 0.29475 0.30341 56 1PY -0.02291 -0.05165 0.05080 0.00582 0.20710 57 1PZ 0.04022 0.00128 0.03779 -0.26847 0.35892 16 17 18 19 20 O O O O O Eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 1 1 C 1S -0.02187 0.03194 0.05396 -0.04950 0.00717 2 1PX -0.17867 0.23998 0.09810 0.12995 -0.09953 3 1PY -0.04143 0.11256 0.13238 0.02551 0.33999 4 1PZ -0.10191 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0.00823 44 1D+1 -0.01744 0.00050 -0.03382 -0.02080 0.01473 45 1D-1 0.01012 0.00270 0.02947 0.00885 0.02580 46 1D+2 -0.04062 0.00252 -0.05452 -0.01553 0.00855 47 1D-2 -0.00598 0.00169 0.00105 0.00290 0.00701 48 16 O 1S -0.08593 0.05093 0.05636 0.05410 0.03581 49 1PX 0.12504 -0.02934 0.23423 0.11545 -0.12702 50 1PY -0.12770 0.06868 0.09116 0.10287 0.05870 51 1PZ 0.40024 -0.05095 0.28494 0.05756 0.02351 52 17 H 1S 0.12417 -0.11247 -0.01219 -0.27503 0.09300 53 18 H 1S 0.00471 0.02795 0.00581 -0.28428 -0.27238 54 19 O 1S 0.20929 -0.04086 0.06796 0.02768 -0.06068 55 1PX -0.03617 0.03000 0.24970 0.14102 -0.10617 56 1PY -0.37227 0.03605 -0.27041 -0.14042 0.12736 57 1PZ 0.02253 0.05638 0.17384 0.10485 0.08065 21 22 23 24 25 O O O O O Eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 1 1 C 1S -0.00163 -0.03049 -0.00689 0.01486 0.00819 2 1PX -0.11076 0.28661 -0.07795 -0.02810 -0.05026 3 1PY -0.03925 0.07554 0.01364 0.31418 0.07632 4 1PZ 0.32502 0.08951 0.24443 -0.01785 0.02510 5 2 C 1S 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0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.621892 Mulliken charges: 1 1 C -0.058299 2 C -0.243016 3 C 0.191563 4 C -0.141891 5 C -0.079286 6 C -0.209050 7 H 0.173327 8 H 0.142547 9 H 0.161784 10 C -0.529624 11 C -0.101518 12 H 0.143519 13 H 0.153602 14 H 0.147420 15 S 1.191531 16 O -0.645446 17 H 0.151138 18 H 0.173591 19 O -0.621892 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084248 2 C -0.081232 3 C 0.191563 4 C -0.141891 5 C 0.064232 6 C -0.055448 10 C -0.182706 11 C 0.197041 15 S 1.191531 16 O -0.645446 19 O -0.621892 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4335 Y= 1.3977 Z= 2.4955 Tot= 2.8930 N-N= 3.410619620292D+02 E-N=-6.107041264605D+02 KE=-3.438851513069D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166874 -0.910244 2 O -1.097430 -1.073336 3 O -1.081542 -0.901470 4 O -1.015897 -1.014812 5 O -0.989764 -1.004420 6 O -0.902934 -0.910539 7 O -0.846320 -0.860950 8 O -0.773030 -0.778208 9 O -0.746391 -0.663241 10 O -0.713354 -0.678522 11 O -0.633002 -0.623531 12 O -0.610604 -0.581180 13 O -0.591271 -0.608800 14 O -0.564090 -0.457026 15 O -0.542227 -0.411857 16 O -0.534580 -0.438539 17 O -0.527144 -0.524045 18 O -0.517156 -0.439408 19 O -0.510289 -0.510904 20 O -0.496220 -0.483939 21 O -0.478661 -0.444150 22 O -0.454123 -0.442671 23 O -0.439601 -0.332749 24 O -0.433486 -0.429633 25 O -0.424430 -0.287694 26 O -0.399857 -0.381538 27 O -0.378278 -0.372103 28 O -0.341874 -0.293104 29 O -0.310621 -0.335647 30 V -0.035468 -0.293178 31 V -0.008135 -0.172468 32 V 0.022676 -0.138747 33 V 0.031841 -0.272284 34 V 0.045121 -0.197336 35 V 0.093211 -0.224267 36 V 0.104193 -0.046677 37 V 0.140924 -0.216701 38 V 0.143112 -0.210924 39 V 0.158658 -0.229719 40 V 0.169284 -0.198195 41 V 0.181690 -0.213872 42 V 0.187316 -0.207648 43 V 0.193705 -0.211953 44 V 0.206815 -0.223419 45 V 0.208170 -0.236793 46 V 0.212831 -0.253325 47 V 0.214351 -0.248320 48 V 0.214707 -0.242275 49 V 0.223195 -0.221079 50 V 0.224977 -0.220828 51 V 0.226759 -0.233531 52 V 0.233132 -0.242236 53 V 0.284573 -0.064572 54 V 0.294010 -0.120917 55 V 0.300051 -0.096020 56 V 0.305201 -0.103163 57 V 0.335979 -0.038827 Total kinetic energy from orbitals=-3.438851513069D+01 1|1| IMPERIAL COLLEGE-CHWS-271|FTS|RPM6|ZDO|C8H8O2S1|PS4615|06-Feb-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint inte gral=grid=ultrafine pop=full||Title Card Required||0,1|C,2.5017745899, -1.2062517061,0.235692394|C,1.4182430947,-1.4108329493,-0.5501086979|C ,0.4998610636,-0.3256124594,-0.8850549367|C,0.7881507098,0.9971388788, -0.3375157837|C,1.9554064249,1.1435542861,0.5265893223|C,2.7796775276, 0.1028055548,0.7903943843|H,-1.2156424922,0.1806345086,-2.1004700832|H ,3.1911168089,-2.0152669404,0.4778647115|H,1.1940606685,-2.3943403339, -0.9620360319|C,-0.6658392187,-0.5846797872,-1.5652451641|C,-0.0863619 047,2.0361824086,-0.5055774428|H,2.1408030635,2.1338641536,0.943512804 6|H,3.6584430729,0.211604739,1.4222812657|H,-0.0062403161,2.9557400731 ,0.0614213883|S,-2.0655327801,-0.244985481,0.2610760408|O,-1.747254074 8,1.1600190829,0.4412047142|H,-0.8356519252,2.0775612209,-1.2885686226 |H,-0.9096786462,-1.5833969651,-1.9048833068|O,-1.8425276663,-1.361815 2839,1.1190210439||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0054083|RM SD=4.507e-009|RMSF=1.263e-006|Dipole=0.1885629,0.5592774,-0.9731977|PG =C01 [X(C8H8O2S1)]||@ THOSE WHO ASPIRE NOT TO GUESS AND DIVINE, BUT TO DISCOVER AND KNOW, WHO PROPOSE NOT TO DEVISE MIMIC AND FABULOUS WORLDS OF THEIR OWN, BUT TO EXAMINE AND DISSECT THE NATURE OF THIS VERY WORLD ITSELF, MUST GO TO THE FACTS THEMSELVES FOR EVERYTHING. -- FRANCIS BACON, 1620 Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 19:57:11 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\TS_berny_endo_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.5017745899,-1.2062517061,0.235692394 C,0,1.4182430947,-1.4108329493,-0.5501086979 C,0,0.4998610636,-0.3256124594,-0.8850549367 C,0,0.7881507098,0.9971388788,-0.3375157837 C,0,1.9554064249,1.1435542861,0.5265893223 C,0,2.7796775276,0.1028055548,0.7903943843 H,0,-1.2156424922,0.1806345086,-2.1004700832 H,0,3.1911168089,-2.0152669404,0.4778647115 H,0,1.1940606685,-2.3943403339,-0.9620360319 C,0,-0.6658392187,-0.5846797872,-1.5652451641 C,0,-0.0863619047,2.0361824086,-0.5055774428 H,0,2.1408030635,2.1338641536,0.9435128046 H,0,3.6584430729,0.211604739,1.4222812657 H,0,-0.0062403161,2.9557400731,0.0614213883 S,0,-2.0655327801,-0.244985481,0.2610760408 O,0,-1.7472540748,1.1600190829,0.4412047142 H,0,-0.8356519252,2.0775612209,-1.2885686226 H,0,-0.9096786462,-1.5833969651,-1.9048833068 O,0,-1.8425276663,-1.3618152839,1.1190210439 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4486 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4606 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0896 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4603 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4597 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3684 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3536 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0904 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0878 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0837 calculate D2E/DX2 analytically ! ! R14 R(10,18) 1.0827 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0833 calculate D2E/DX2 analytically ! ! R16 R(11,16) 2.103 calculate D2E/DX2 analytically ! ! R17 R(11,17) 1.0845 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4518 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.4259 calculate D2E/DX2 analytically ! ! R20 R(16,17) 2.1599 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8151 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5222 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6621 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6003 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3609 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0387 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5737 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4498 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.586 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.0788 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.0341 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.5029 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.683 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.964 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.35 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2221 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.8899 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8865 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 122.7958 calculate D2E/DX2 analytically ! ! A20 A(3,10,18) 121.3445 calculate D2E/DX2 analytically ! ! A21 A(7,10,18) 112.4717 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 122.2075 calculate D2E/DX2 analytically ! ! A23 A(4,11,16) 97.6476 calculate D2E/DX2 analytically ! ! A24 A(4,11,17) 123.997 calculate D2E/DX2 analytically ! ! A25 A(14,11,16) 100.1619 calculate D2E/DX2 analytically ! ! A26 A(14,11,17) 113.3653 calculate D2E/DX2 analytically ! ! A27 A(16,15,19) 130.471 calculate D2E/DX2 analytically ! ! A28 A(11,16,15) 121.3639 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 113.8459 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.8431 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.2449 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.4658 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.4463 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0897 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.4875 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.7924 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.2152 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.173 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -173.1135 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.9113 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 6.9708 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.1725 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -174.0918 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 171.6829 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -1.2365 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -160.3483 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,18) -2.7004 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) 26.9991 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,18) -175.353 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.9572 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -178.6564 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 174.9157 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -5.6979 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) 166.4933 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,16) 59.3376 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,17) -21.5379 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) -6.2551 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,16) -113.4107 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,17) 165.7138 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.3379 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 179.1022 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.3025 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.2574 calculate D2E/DX2 analytically ! ! D35 D(4,11,16,15) -39.9534 calculate D2E/DX2 analytically ! ! D36 D(14,11,16,15) -164.7321 calculate D2E/DX2 analytically ! ! D37 D(19,15,16,11) 102.074 calculate D2E/DX2 analytically ! ! D38 D(19,15,16,17) 134.3296 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.501775 -1.206252 0.235692 2 6 0 1.418243 -1.410833 -0.550109 3 6 0 0.499861 -0.325612 -0.885055 4 6 0 0.788151 0.997139 -0.337516 5 6 0 1.955406 1.143554 0.526589 6 6 0 2.779678 0.102806 0.790394 7 1 0 -1.215642 0.180635 -2.100470 8 1 0 3.191117 -2.015267 0.477865 9 1 0 1.194061 -2.394340 -0.962036 10 6 0 -0.665839 -0.584680 -1.565245 11 6 0 -0.086362 2.036182 -0.505577 12 1 0 2.140803 2.133864 0.943513 13 1 0 3.658443 0.211605 1.422281 14 1 0 -0.006240 2.955740 0.061421 15 16 0 -2.065533 -0.244985 0.261076 16 8 0 -1.747254 1.160019 0.441205 17 1 0 -0.835652 2.077561 -1.288569 18 1 0 -0.909679 -1.583397 -1.904883 19 8 0 -1.842528 -1.361815 1.119021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354023 0.000000 3 C 2.457490 1.460588 0.000000 4 C 2.849562 2.498107 1.460336 0.000000 5 C 2.429964 2.823600 2.503957 1.459658 0.000000 6 C 1.448639 2.437530 2.861509 2.457273 1.353578 7 H 4.604378 3.445830 2.162515 2.791035 4.228972 8 H 1.090113 2.136621 3.457649 3.938741 3.392271 9 H 2.134531 1.089600 2.183455 3.472308 3.913100 10 C 3.696418 2.460982 1.374275 2.474582 3.772730 11 C 4.214417 3.761347 2.462871 1.368440 2.455804 12 H 3.433320 3.913806 3.476403 2.182395 1.090372 13 H 2.180870 3.397223 3.948296 3.457243 2.138020 14 H 4.862374 4.633582 3.452424 2.150890 2.710804 15 S 4.667438 3.762169 2.810936 3.169337 4.262217 16 O 4.867825 4.196708 3.002598 2.657294 3.703681 17 H 4.923943 4.218324 2.778788 2.169919 3.457915 18 H 4.045036 2.698965 2.146829 3.463875 4.642955 19 O 4.435925 3.663471 3.252203 3.821863 4.588263 6 7 8 9 10 6 C 0.000000 7 H 4.932113 0.000000 8 H 2.180181 5.557816 0.000000 9 H 3.438158 3.705833 2.491033 0.000000 10 C 4.230042 1.083723 4.593146 2.664200 0.000000 11 C 3.692109 2.694813 5.303137 4.634368 2.885760 12 H 2.134667 4.934234 4.305261 5.003206 4.643446 13 H 1.087818 6.013938 2.463590 4.306867 5.315901 14 H 4.053637 3.719898 5.925152 5.577773 3.951669 15 S 4.886430 2.545656 5.550969 4.091537 2.325937 16 O 4.661839 2.775233 5.871226 4.822229 2.870413 17 H 4.614364 2.098072 6.007195 4.921815 2.681961 18 H 4.870231 1.801021 4.762407 2.443831 1.082704 19 O 4.859824 3.624536 5.116215 3.823320 3.032131 11 12 13 14 15 11 C 0.000000 12 H 2.658885 0.000000 13 H 4.590129 2.495502 0.000000 14 H 1.083279 2.462389 4.776204 0.000000 15 S 3.115863 4.880359 5.858393 3.811193 0.000000 16 O 2.103003 4.039514 5.575263 2.529818 1.451821 17 H 1.084538 3.720839 5.570224 1.811517 3.050939 18 H 3.967022 5.588992 5.929569 5.028550 2.796198 19 O 4.155698 5.302594 5.729598 4.809548 1.425872 16 17 18 19 16 O 0.000000 17 H 2.159865 0.000000 18 H 3.705670 3.713211 0.000000 19 O 2.613075 4.317360 3.172271 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.515638 -1.170949 -0.231192 2 6 0 -1.427914 -1.401924 0.541391 3 6 0 -0.489699 -0.335184 0.880709 4 6 0 -0.762745 0.998569 0.352381 5 6 0 -1.935829 1.173651 -0.498395 6 6 0 -2.778579 0.149043 -0.766952 7 1 0 1.244999 0.129473 2.085446 8 1 0 -3.219693 -1.966209 -0.476579 9 1 0 -1.215021 -2.393822 0.938937 10 6 0 0.678326 -0.620574 1.546218 11 6 0 0.129295 2.021898 0.524694 12 1 0 -2.109885 2.171818 -0.901232 13 1 0 -3.661576 0.279190 -1.388825 14 1 0 0.057964 2.949587 -0.030102 15 16 0 2.065528 -0.279601 -0.289371 16 8 0 1.767292 1.132260 -0.449025 17 1 0 0.886607 2.041997 1.300772 18 1 0 0.909944 -1.627078 1.871104 19 8 0 1.817072 -1.382076 -1.158813 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575086 0.8107445 0.6888699 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -4.753867136400 -2.212773645520 -0.436890314534 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -2.698366846058 -2.649251503803 1.023080586805 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -0.925396711633 -0.633405734887 1.664298065202 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.441378856519 1.887022428851 0.665904412248 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -3.658186473193 2.217879078878 -0.941830721109 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -5.250754258713 0.281649572510 -1.449329405327 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 2.352706353120 0.244667839906 3.940921313182 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -6.084337812117 -3.715597089048 -0.900602850256 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -2.296057717579 -4.523667961491 1.774333453250 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 1.281849488229 -1.172715767200 2.921928956576 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 0.244331468315 3.820834060024 0.991528537447 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -3.987105034766 4.104141698287 -1.703081838647 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -6.919376136775 0.527593460130 -2.624498392842 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 0.109535392197 5.573911898201 -0.056884216144 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 3.903282940422 -0.528368923304 -0.546832423073 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 3.339698213483 2.139661596983 -0.848534455122 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H17 Shell 17 S 6 bf 52 - 52 1.675444752217 3.858815674832 2.458102957620 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 53 - 53 1.719544847222 -3.074732310725 3.535874014569 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O19 Shell 19 SP 6 bf 54 - 57 3.433768569712 -2.611744268275 -2.189838841804 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0619620292 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\TS_berny_endo_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540825112773E-02 A.U. after 2 cycles NFock= 1 Conv=0.12D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.02D-01 Max=4.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.74D-02 Max=8.74D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.71D-02 Max=2.46D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.80D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.34D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.81D-04 Max=3.15D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.91D-05 Max=9.23D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.75D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.29D-06 Max=1.00D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.41D-06 Max=2.62D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=6.32D-07 Max=5.56D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.27D-07 Max=9.94D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.43D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.30D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74639 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56409 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37828 -0.34187 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00814 0.02268 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14092 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18732 0.19371 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28457 0.29401 Alpha virt. eigenvalues -- 0.30005 0.30520 0.33598 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98976 1 1 C 1S 0.01744 0.28018 -0.16935 0.37493 -0.15798 2 1PX 0.00948 0.07614 -0.03872 0.01536 -0.08769 3 1PY 0.00541 0.07247 -0.03900 0.06648 0.07889 4 1PZ 0.00375 0.03008 -0.01485 -0.00704 -0.07869 5 2 C 1S 0.03678 0.30298 -0.16232 0.15001 -0.36708 6 1PX 0.01453 -0.00724 0.01903 -0.15422 -0.04002 7 1PY 0.01570 0.10459 -0.04556 -0.00651 -0.01963 8 1PZ 0.00064 -0.03300 0.02463 -0.09604 -0.01961 9 3 C 1S 0.09723 0.38046 -0.12679 -0.27199 -0.30996 10 1PX 0.03425 -0.03685 0.04713 -0.15042 -0.04022 11 1PY 0.00677 0.03570 0.01151 -0.08261 0.18563 12 1PZ -0.00917 -0.04392 0.02569 -0.06012 -0.06058 13 4 C 1S 0.06816 0.38382 -0.10971 -0.27890 0.29208 14 1PX 0.02353 -0.01062 0.04870 -0.16612 -0.03749 15 1PY -0.01771 -0.05940 0.03623 -0.04586 0.19155 16 1PZ 0.00482 -0.00586 0.01388 -0.08309 -0.08855 17 5 C 1S 0.02353 0.30724 -0.15147 0.14488 0.38240 18 1PX 0.01036 0.03228 0.00478 -0.13181 0.03105 19 1PY -0.00767 -0.09033 0.05328 -0.10975 0.01348 20 1PZ 0.00674 0.04647 -0.01384 -0.05438 0.01746 21 6 C 1S 0.01504 0.27693 -0.16402 0.36626 0.17674 22 1PX 0.00850 0.09259 -0.04629 0.03901 0.04929 23 1PY -0.00031 -0.00294 0.00635 -0.04770 0.13498 24 1PZ 0.00494 0.06168 -0.03270 0.03947 -0.00471 25 7 H 1S 0.04545 0.07305 0.00802 -0.13946 -0.09544 26 8 H 1S 0.00366 0.08044 -0.05199 0.14333 -0.06412 27 9 H 1S 0.01326 0.09188 -0.05033 0.03754 -0.16769 28 10 C 1S 0.09885 0.18263 -0.02668 -0.30869 -0.30687 29 1PX 0.00116 -0.08344 0.03499 0.07196 0.09603 30 1PY 0.01570 0.03645 0.01516 -0.05435 0.02753 31 1PZ -0.04585 -0.04853 0.01271 0.04141 0.04128 32 11 C 1S 0.04405 0.20568 -0.00364 -0.33846 0.31398 33 1PX 0.00053 -0.05322 0.03963 0.04410 -0.08910 34 1PY -0.02947 -0.08543 0.00446 0.08566 -0.03169 35 1PZ -0.00117 -0.00996 0.00107 -0.01455 -0.04007 36 12 H 1S 0.00664 0.09597 -0.04540 0.03481 0.17745 37 13 H 1S 0.00299 0.07872 -0.04975 0.13847 0.07087 38 14 H 1S 0.01078 0.06884 -0.00175 -0.11759 0.14625 39 15 S 1S 0.62512 -0.05900 0.05842 0.03922 -0.00586 40 1PX -0.12198 -0.02339 -0.01399 0.03445 0.01738 41 1PY 0.01079 0.16725 0.42121 0.08141 -0.00053 42 1PZ -0.18347 0.09979 0.09834 -0.05423 -0.04740 43 1D 0 -0.02558 -0.00853 -0.03372 -0.01125 -0.00119 44 1D+1 0.01121 -0.00766 -0.00702 0.00485 0.00459 45 1D-1 0.04962 -0.02977 -0.05370 -0.00610 0.00755 46 1D+2 -0.08189 0.00795 -0.02462 -0.01970 -0.00526 47 1D-2 -0.00388 -0.01390 -0.03385 -0.00481 -0.00161 48 16 O 1S 0.39512 0.16921 0.59366 0.15446 0.03065 49 1PX 0.02486 -0.01491 0.04289 0.05874 -0.02198 50 1PY -0.23577 -0.03173 -0.17857 -0.06509 0.01467 51 1PZ 0.00746 0.03343 0.04028 -0.03086 0.00264 52 17 H 1S 0.02620 0.08192 0.01763 -0.15044 0.09582 53 18 H 1S 0.03501 0.05693 -0.01692 -0.10552 -0.14018 54 19 O 1S 0.47508 -0.28192 -0.47892 -0.02376 0.05897 55 1PX 0.02956 -0.02665 -0.03268 0.00838 0.00905 56 1PY 0.22481 -0.07528 -0.09054 0.00981 0.01409 57 1PZ 0.14907 -0.05982 -0.10117 -0.01354 -0.00149 6 7 8 9 10 O O O O O Eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74639 -0.71335 1 1 C 1S 0.30188 0.27570 0.10343 -0.14674 0.19183 2 1PX 0.08464 -0.16802 -0.14114 0.00150 -0.04886 3 1PY -0.14293 0.05062 0.14544 0.10890 -0.12682 4 1PZ 0.09582 -0.12550 -0.13064 -0.02701 0.00519 5 2 C 1S 0.28025 -0.19862 -0.29883 0.04901 -0.12705 6 1PX -0.16265 -0.12120 -0.01987 0.15538 -0.18487 7 1PY -0.05310 -0.07509 0.18804 0.06583 -0.06200 8 1PZ -0.08803 -0.06445 -0.06074 0.09165 -0.09873 9 3 C 1S -0.13617 -0.18340 0.20362 0.16174 -0.13088 10 1PX -0.14826 0.22227 -0.01402 -0.04674 0.09433 11 1PY 0.01979 -0.00031 0.30596 -0.10001 0.13130 12 1PZ -0.08518 0.12751 -0.08085 0.02868 0.05402 13 4 C 1S 0.10889 -0.19990 0.21730 -0.14606 0.16045 14 1PX 0.13705 0.17437 0.10162 0.08221 -0.11980 15 1PY 0.14116 0.14448 -0.25721 -0.06326 0.03446 16 1PZ 0.04171 0.06553 0.14592 0.06734 -0.08918 17 5 C 1S -0.30083 -0.17143 -0.28633 -0.07348 0.10648 18 1PX 0.13936 -0.14439 0.05281 -0.15106 0.18572 19 1PY 0.06896 -0.04313 -0.17303 -0.07631 0.08888 20 1PZ 0.07018 -0.08815 0.08590 -0.08116 0.10134 21 6 C 1S -0.26366 0.30220 0.10913 0.16770 -0.18833 22 1PX -0.03378 -0.11956 -0.06545 -0.05363 0.07108 23 1PY -0.20567 -0.15400 -0.22695 0.06319 -0.09169 24 1PZ 0.03406 -0.03767 0.02126 -0.05288 0.07415 25 7 H 1S -0.13516 0.20957 -0.07440 -0.10494 0.18002 26 8 H 1S 0.15052 0.18170 0.05571 -0.11079 0.16354 27 9 H 1S 0.11608 -0.07447 -0.25268 0.02461 -0.06669 28 10 C 1S -0.33200 0.31790 -0.16511 -0.09025 0.23976 29 1PX 0.02960 0.09550 -0.07814 -0.16669 0.10617 30 1PY 0.00327 0.02338 0.14302 -0.01676 0.00500 31 1PZ 0.01045 0.05888 -0.08026 -0.02334 0.13810 32 11 C 1S 0.36729 0.27447 -0.15001 0.12079 -0.20912 33 1PX -0.01727 0.09132 -0.02568 0.14434 -0.10422 34 1PY -0.00272 0.05760 -0.17512 0.07432 -0.11821 35 1PZ -0.00293 0.05002 0.04926 0.02347 -0.07160 36 12 H 1S -0.12568 -0.06556 -0.24986 -0.04251 0.05752 37 13 H 1S -0.12726 0.19353 0.05822 0.12450 -0.15392 38 14 H 1S 0.16776 0.13581 -0.17390 0.08564 -0.13452 39 15 S 1S -0.04023 0.03297 -0.00696 -0.41634 -0.31013 40 1PX 0.01674 -0.03053 -0.00519 -0.01563 -0.02093 41 1PY 0.00276 -0.03433 0.01493 -0.00275 -0.00061 42 1PZ -0.05380 0.07897 -0.02598 -0.08777 -0.00339 43 1D 0 -0.00179 0.00710 -0.00204 -0.00191 0.00133 44 1D+1 0.00519 -0.00551 0.00104 0.00489 -0.00107 45 1D-1 0.00822 0.00405 0.00035 0.01273 -0.00116 46 1D+2 -0.00410 0.01051 0.00028 -0.00766 -0.00642 47 1D-2 -0.00227 0.00062 -0.00223 -0.00006 0.00124 48 16 O 1S 0.05732 -0.05197 -0.03150 0.41804 0.29726 49 1PX -0.03521 -0.04908 0.00430 -0.07435 -0.01833 50 1PY 0.03715 0.03395 -0.03244 0.25307 0.15718 51 1PZ 0.00896 0.05785 -0.01114 -0.02186 -0.04155 52 17 H 1S 0.15464 0.19283 -0.06936 0.12477 -0.16430 53 18 H 1S -0.14841 0.15592 -0.17932 -0.06040 0.15027 54 19 O 1S 0.06568 -0.01846 -0.00127 0.40032 0.31365 55 1PX 0.00669 -0.00849 -0.00029 -0.03161 -0.03585 56 1PY 0.00565 -0.00714 0.00759 -0.14191 -0.15212 57 1PZ -0.01140 0.02218 -0.01048 -0.13650 -0.11188 11 12 13 14 15 O O O O O Eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56409 -0.54223 1 1 C 1S -0.03727 -0.02565 0.18476 0.01429 -0.02107 2 1PX 0.25917 0.12188 -0.10274 -0.04041 -0.13822 3 1PY 0.22779 -0.24829 -0.12712 -0.01216 -0.11628 4 1PZ 0.11134 0.14845 -0.04242 0.07615 -0.02685 5 2 C 1S -0.00619 0.07846 -0.18114 -0.00659 -0.00804 6 1PX -0.11176 -0.19916 -0.05141 -0.07878 0.04877 7 1PY 0.22486 -0.20048 0.18749 0.05286 -0.05404 8 1PZ -0.12768 -0.07263 -0.10222 0.08093 0.08924 9 3 C 1S -0.10236 -0.02697 0.20188 0.05862 0.02353 10 1PX -0.15140 0.08170 0.16006 -0.10871 -0.12602 11 1PY 0.05270 0.27298 -0.03030 0.07570 0.08705 12 1PZ -0.09880 -0.01192 0.05992 0.20843 -0.02677 13 4 C 1S -0.09190 -0.02705 -0.21228 -0.01082 0.06877 14 1PX -0.11643 0.17190 -0.10944 -0.11266 -0.09374 15 1PY -0.15451 -0.16601 -0.14002 0.01967 -0.13597 16 1PZ -0.02313 0.17010 -0.05928 0.21458 0.02851 17 5 C 1S -0.00557 0.08365 0.17286 0.01085 0.01849 18 1PX -0.00725 -0.23842 -0.00776 -0.08597 0.04000 19 1PY -0.27423 0.02785 0.20117 0.05545 0.01574 20 1PZ 0.07677 -0.16297 -0.07576 0.05894 0.05471 21 6 C 1S -0.03858 -0.03062 -0.19098 -0.01700 -0.01867 22 1PX 0.30359 0.01605 0.14047 -0.04010 -0.10126 23 1PY 0.00764 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1D 0 0.00267 -0.00281 0.00171 0.01162 0.01557 44 1D+1 -0.00336 -0.00290 0.00068 -0.01494 -0.01175 45 1D-1 0.01246 0.01548 0.00857 -0.01635 0.06066 46 1D+2 0.00075 0.00395 0.00908 -0.03260 -0.01039 47 1D-2 0.00188 -0.00698 0.00373 0.00077 0.02735 48 16 O 1S 0.01548 -0.02771 0.00328 -0.09496 0.27029 49 1PX -0.02268 -0.07671 -0.04005 0.45799 0.05676 50 1PY 0.06263 -0.00537 0.04540 -0.12518 0.48181 51 1PZ 0.09598 0.13691 0.01595 -0.15938 -0.00977 52 17 H 1S 0.19354 0.16451 0.10400 0.08799 0.09189 53 18 H 1S 0.07796 -0.21223 -0.17338 -0.02488 0.06888 54 19 O 1S 0.00681 0.05618 -0.05058 0.08531 -0.25813 55 1PX 0.00313 -0.04405 -0.01649 0.29475 0.30341 56 1PY -0.02291 -0.05165 0.05080 0.00582 0.20710 57 1PZ 0.04022 0.00128 0.03779 -0.26847 0.35892 16 17 18 19 20 O O O O O Eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 1 1 C 1S -0.02187 0.03194 0.05396 -0.04950 0.00717 2 1PX -0.17867 0.23998 0.09810 0.12995 -0.09953 3 1PY -0.04143 0.11256 0.13238 0.02551 0.33999 4 1PZ -0.10191 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0.00823 44 1D+1 -0.01744 0.00050 -0.03382 -0.02080 0.01473 45 1D-1 0.01012 0.00270 0.02947 0.00885 0.02580 46 1D+2 -0.04062 0.00252 -0.05452 -0.01553 0.00855 47 1D-2 -0.00598 0.00169 0.00105 0.00290 0.00701 48 16 O 1S -0.08593 0.05093 0.05636 0.05410 0.03581 49 1PX 0.12504 -0.02934 0.23423 0.11545 -0.12702 50 1PY -0.12770 0.06868 0.09116 0.10287 0.05870 51 1PZ 0.40024 -0.05095 0.28494 0.05756 0.02351 52 17 H 1S 0.12417 -0.11247 -0.01219 -0.27503 0.09300 53 18 H 1S 0.00471 0.02795 0.00581 -0.28428 -0.27238 54 19 O 1S 0.20929 -0.04086 0.06796 0.02768 -0.06068 55 1PX -0.03617 0.03000 0.24970 0.14102 -0.10617 56 1PY -0.37227 0.03605 -0.27041 -0.14042 0.12736 57 1PZ 0.02253 0.05638 0.17384 0.10485 0.08065 21 22 23 24 25 O O O O O Eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 1 1 C 1S -0.00163 -0.03049 -0.00689 0.01486 0.00819 2 1PX -0.11076 0.28661 -0.07795 -0.02810 -0.05026 3 1PY -0.03925 0.07554 0.01364 0.31418 0.07632 4 1PZ 0.32502 0.08951 0.24443 -0.01785 0.02510 5 2 C 1S 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0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.621892 Mulliken charges: 1 1 C -0.058299 2 C -0.243016 3 C 0.191563 4 C -0.141891 5 C -0.079287 6 C -0.209050 7 H 0.173327 8 H 0.142547 9 H 0.161784 10 C -0.529624 11 C -0.101518 12 H 0.143519 13 H 0.153602 14 H 0.147420 15 S 1.191531 16 O -0.645446 17 H 0.151138 18 H 0.173591 19 O -0.621892 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084248 2 C -0.081232 3 C 0.191563 4 C -0.141891 5 C 0.064232 6 C -0.055447 10 C -0.182706 11 C 0.197041 15 S 1.191531 16 O -0.645446 19 O -0.621892 APT charges: 1 1 C 0.092185 2 C -0.377285 3 C 0.421796 4 C -0.389277 5 C 0.002269 6 C -0.388829 7 H 0.186405 8 H 0.172865 9 H 0.181020 10 C -0.820305 11 C 0.035353 12 H 0.161266 13 H 0.194628 14 H 0.187671 15 S 1.084123 16 O -0.518871 17 H 0.133652 18 H 0.226169 19 O -0.584845 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.265050 2 C -0.196265 3 C 0.421796 4 C -0.389277 5 C 0.163535 6 C -0.194201 10 C -0.407730 11 C 0.356676 15 S 1.084123 16 O -0.518871 19 O -0.584845 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4335 Y= 1.3977 Z= 2.4955 Tot= 2.8930 N-N= 3.410619620292D+02 E-N=-6.107041264514D+02 KE=-3.438851513171D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166874 -0.910244 2 O -1.097430 -1.073336 3 O -1.081542 -0.901470 4 O -1.015897 -1.014812 5 O -0.989764 -1.004420 6 O -0.902934 -0.910539 7 O -0.846320 -0.860950 8 O -0.773030 -0.778208 9 O -0.746391 -0.663241 10 O -0.713354 -0.678522 11 O -0.633002 -0.623531 12 O -0.610604 -0.581180 13 O -0.591271 -0.608800 14 O -0.564090 -0.457026 15 O -0.542227 -0.411857 16 O -0.534580 -0.438539 17 O -0.527144 -0.524045 18 O -0.517156 -0.439408 19 O -0.510289 -0.510904 20 O -0.496220 -0.483939 21 O -0.478661 -0.444150 22 O -0.454123 -0.442671 23 O -0.439601 -0.332749 24 O -0.433486 -0.429633 25 O -0.424430 -0.287694 26 O -0.399857 -0.381538 27 O -0.378278 -0.372103 28 O -0.341874 -0.293104 29 O -0.310621 -0.335647 30 V -0.035468 -0.293178 31 V -0.008135 -0.172468 32 V 0.022676 -0.138747 33 V 0.031841 -0.272284 34 V 0.045121 -0.197336 35 V 0.093211 -0.224267 36 V 0.104193 -0.046677 37 V 0.140924 -0.216701 38 V 0.143112 -0.210924 39 V 0.158658 -0.229719 40 V 0.169284 -0.198195 41 V 0.181690 -0.213872 42 V 0.187316 -0.207648 43 V 0.193705 -0.211953 44 V 0.206815 -0.223419 45 V 0.208170 -0.236793 46 V 0.212831 -0.253325 47 V 0.214351 -0.248320 48 V 0.214707 -0.242275 49 V 0.223195 -0.221079 50 V 0.224977 -0.220828 51 V 0.226759 -0.233531 52 V 0.233132 -0.242236 53 V 0.284573 -0.064572 54 V 0.294010 -0.120917 55 V 0.300051 -0.096020 56 V 0.305201 -0.103163 57 V 0.335979 -0.038827 Total kinetic energy from orbitals=-3.438851513171D+01 Exact polarizability: 132.262 0.514 127.162 18.905 -2.747 59.994 Approx polarizability: 99.473 5.276 124.267 19.028 1.583 50.909 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 --- -333.5353 -1.3629 -0.6472 -0.0260 0.3137 0.8762 Low frequencies --- 1.8058 63.4718 84.1236 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2436479 16.0808529 44.7147539 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 -- -333.5353 63.4718 84.1236 Red. masses -- 7.0652 7.4402 5.2916 Frc consts -- 0.4631 0.0177 0.0221 IR Inten -- 32.7163 1.6156 0.0351 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 -0.12 0.06 0.00 -0.22 0.04 0.20 2 6 0.01 0.02 0.02 -0.03 -0.01 -0.15 -0.20 0.02 0.17 3 6 0.00 0.00 -0.06 -0.03 -0.02 -0.10 -0.06 -0.05 -0.01 4 6 0.03 -0.07 -0.04 -0.06 0.01 -0.02 0.01 -0.06 -0.08 5 6 0.05 -0.01 0.01 -0.16 0.09 0.15 0.06 -0.07 -0.16 6 6 0.00 0.00 0.02 -0.21 0.11 0.18 -0.06 -0.01 -0.01 7 1 -0.03 -0.04 0.06 -0.07 -0.06 -0.03 0.01 -0.10 -0.09 8 1 0.00 0.01 0.02 -0.13 0.07 -0.01 -0.34 0.10 0.38 9 1 0.00 0.02 0.02 0.04 -0.05 -0.29 -0.30 0.05 0.31 10 6 0.22 -0.01 -0.26 -0.03 -0.04 -0.10 -0.05 -0.08 -0.05 11 6 0.32 -0.17 -0.22 -0.01 -0.02 -0.07 -0.01 -0.06 -0.03 12 1 0.05 0.00 0.02 -0.21 0.12 0.26 0.18 -0.11 -0.32 13 1 0.00 0.04 0.04 -0.30 0.18 0.32 -0.03 -0.01 -0.04 14 1 0.44 -0.26 -0.40 -0.04 0.00 -0.04 0.04 -0.06 -0.05 15 16 -0.09 0.01 0.13 0.10 0.02 0.04 0.08 0.02 0.00 16 8 -0.30 0.10 0.15 -0.08 -0.04 -0.14 0.11 0.04 0.13 17 1 -0.05 0.00 0.14 0.04 -0.05 -0.12 -0.09 -0.04 0.05 18 1 0.15 -0.02 -0.25 -0.03 -0.06 -0.15 -0.08 -0.09 -0.04 19 8 -0.03 0.05 0.02 0.42 -0.14 0.16 0.17 0.14 -0.16 4 5 6 A A A Frequencies -- 115.1385 176.7723 224.0190 Red. masses -- 6.5559 8.9274 4.8682 Frc consts -- 0.0512 0.1644 0.1439 IR Inten -- 2.6421 1.3610 19.2393 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.02 0.14 -0.03 -0.08 0.02 -0.03 -0.09 2 6 -0.10 0.03 0.15 0.06 0.08 0.07 -0.04 -0.06 -0.03 3 6 -0.03 -0.02 0.13 -0.03 0.15 0.10 -0.07 -0.05 0.12 4 6 0.03 -0.01 0.13 -0.08 0.11 0.06 0.07 -0.07 -0.01 5 6 0.16 0.01 -0.05 -0.11 0.05 0.09 0.02 -0.01 0.08 6 6 0.19 0.02 -0.17 0.03 -0.04 -0.02 -0.02 0.03 0.06 7 1 0.08 -0.12 0.01 0.01 0.20 0.00 -0.14 -0.01 0.19 8 1 -0.01 0.08 -0.03 0.27 -0.11 -0.19 0.08 -0.03 -0.24 9 1 -0.25 0.06 0.29 0.09 0.10 0.12 -0.03 -0.08 -0.09 10 6 -0.02 -0.08 0.06 -0.01 0.16 0.08 -0.20 -0.03 0.31 11 6 0.04 -0.03 0.19 -0.03 0.11 -0.09 0.20 -0.15 -0.20 12 1 0.25 0.00 -0.11 -0.24 0.07 0.18 0.00 0.03 0.17 13 1 0.32 0.01 -0.36 0.04 -0.10 -0.05 -0.08 0.10 0.16 14 1 0.06 0.00 0.23 -0.01 0.03 -0.22 0.27 -0.22 -0.34 15 16 -0.08 0.07 -0.10 -0.10 -0.18 0.03 -0.02 0.06 -0.01 16 8 -0.28 0.01 -0.18 -0.10 -0.16 0.18 0.05 0.06 -0.11 17 1 0.02 -0.08 0.20 -0.03 0.19 -0.09 0.15 -0.06 -0.15 18 1 -0.02 -0.10 0.00 -0.04 0.19 0.19 -0.21 -0.01 0.37 19 8 0.21 -0.10 0.04 0.31 0.05 -0.38 0.01 0.11 -0.06 7 8 9 A A A Frequencies -- 242.6920 295.1911 304.7159 Red. masses -- 3.9086 14.1873 9.0961 Frc consts -- 0.1356 0.7284 0.4976 IR Inten -- 0.1964 60.1467 71.1293 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.12 -0.04 0.06 0.06 -0.01 0.03 -0.02 2 6 -0.15 0.05 0.16 0.02 0.00 -0.04 0.01 0.01 -0.05 3 6 -0.09 0.02 0.09 0.04 -0.04 -0.02 -0.04 0.02 0.04 4 6 -0.10 0.02 0.11 -0.01 -0.01 0.04 -0.06 -0.02 -0.03 5 6 -0.14 0.04 0.16 0.05 0.01 -0.05 -0.01 0.01 -0.07 6 6 0.04 -0.04 -0.13 0.02 0.04 -0.03 -0.07 0.04 0.02 7 1 0.07 -0.08 -0.11 -0.10 0.00 0.15 -0.05 0.33 -0.09 8 1 0.12 -0.07 -0.25 -0.12 0.09 0.15 0.03 0.01 -0.07 9 1 -0.28 0.10 0.37 0.02 -0.03 -0.10 0.06 -0.02 -0.14 10 6 0.04 -0.04 -0.13 0.03 -0.01 0.03 -0.08 0.18 0.16 11 6 0.02 -0.04 -0.09 -0.09 0.02 0.09 0.04 -0.09 0.04 12 1 -0.27 0.09 0.36 0.15 -0.01 -0.15 0.04 0.00 -0.11 13 1 0.14 -0.07 -0.27 0.07 0.02 -0.11 -0.12 0.04 0.09 14 1 0.04 -0.09 -0.18 -0.20 0.09 0.21 0.22 -0.11 -0.02 15 16 0.12 0.01 -0.01 0.21 -0.09 0.32 0.31 -0.01 -0.18 16 8 0.08 0.01 -0.03 -0.27 -0.22 -0.48 -0.34 -0.09 0.25 17 1 0.07 -0.01 -0.14 0.09 -0.07 -0.09 -0.18 -0.11 0.26 18 1 0.05 -0.07 -0.24 0.01 0.00 0.07 -0.02 0.27 0.36 19 8 -0.06 0.01 0.03 -0.15 0.34 -0.22 -0.12 -0.06 0.02 10 11 12 A A A Frequencies -- 348.7830 420.3139 434.7326 Red. masses -- 2.7517 2.6372 2.5785 Frc consts -- 0.1972 0.2745 0.2871 IR Inten -- 15.2709 2.7064 9.3411 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.01 0.07 -0.10 -0.03 -0.09 -0.01 0.15 2 6 -0.03 -0.03 0.01 0.03 0.06 0.06 0.10 -0.02 -0.13 3 6 -0.06 -0.01 -0.04 -0.06 0.15 -0.01 -0.03 0.07 -0.03 4 6 -0.05 -0.01 -0.03 0.01 0.13 -0.09 -0.09 0.11 0.12 5 6 -0.05 0.01 -0.01 -0.03 -0.02 -0.09 -0.06 0.01 0.05 6 6 -0.02 -0.02 -0.01 -0.04 -0.07 0.10 0.08 -0.08 -0.10 7 1 -0.12 0.43 -0.14 0.06 -0.33 0.07 -0.09 -0.11 0.14 8 1 -0.02 -0.02 -0.02 0.22 -0.19 -0.15 -0.26 0.05 0.46 9 1 -0.03 -0.01 0.04 0.12 0.10 0.12 0.26 -0.04 -0.27 10 6 0.02 0.24 -0.05 -0.11 -0.11 -0.05 -0.08 -0.02 0.02 11 6 0.10 -0.17 0.16 0.11 0.02 0.09 0.10 -0.02 -0.02 12 1 -0.06 0.01 0.01 -0.10 -0.07 -0.17 -0.07 -0.03 -0.02 13 1 -0.02 -0.04 -0.02 -0.16 -0.09 0.26 0.29 -0.19 -0.41 14 1 0.29 -0.05 0.34 0.32 0.10 0.21 0.21 -0.04 -0.08 15 16 -0.03 -0.01 0.02 0.02 0.00 0.01 0.01 0.00 -0.01 16 8 0.09 0.02 -0.07 -0.02 -0.01 -0.03 0.01 0.01 0.01 17 1 0.04 -0.44 0.24 0.01 -0.21 0.20 0.11 -0.07 -0.03 18 1 0.17 0.34 0.15 -0.32 -0.22 -0.22 -0.11 -0.07 -0.12 19 8 0.03 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 448.0491 490.0975 558.0268 Red. masses -- 2.8206 4.8933 6.7870 Frc consts -- 0.3336 0.6925 1.2452 IR Inten -- 6.1131 0.6698 1.6886 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.11 0.18 0.05 -0.24 -0.08 -0.14 2 6 0.02 -0.01 -0.06 0.13 0.16 0.02 -0.11 0.30 -0.15 3 6 -0.12 0.03 0.21 0.16 0.04 0.11 0.14 0.07 0.05 4 6 -0.11 0.01 0.19 -0.15 -0.10 -0.08 0.15 0.04 0.07 5 6 0.09 -0.05 -0.12 -0.17 0.04 -0.10 0.02 -0.34 0.11 6 6 -0.07 0.04 0.07 -0.16 0.05 -0.14 -0.22 -0.12 -0.12 7 1 0.04 0.01 -0.02 0.27 -0.30 0.23 0.14 0.03 0.10 8 1 0.13 -0.04 -0.23 0.16 0.07 0.18 -0.10 -0.23 0.00 9 1 0.19 -0.09 -0.37 0.05 0.11 -0.03 -0.13 0.30 -0.09 10 6 0.06 0.03 -0.07 0.13 -0.12 0.13 0.14 0.03 0.10 11 6 -0.03 -0.02 -0.02 -0.07 -0.21 0.00 0.12 0.10 0.07 12 1 0.36 -0.14 -0.46 -0.10 0.08 -0.02 0.01 -0.31 0.13 13 1 -0.09 0.07 0.10 -0.16 -0.12 -0.15 -0.17 0.14 -0.13 14 1 0.07 -0.16 -0.26 0.12 -0.15 0.09 0.07 0.11 0.10 15 16 0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 16 8 0.06 0.01 -0.03 0.03 0.01 -0.01 0.00 0.00 -0.01 17 1 -0.08 0.11 0.02 -0.14 -0.40 0.09 0.13 0.12 0.07 18 1 0.17 0.00 -0.23 -0.02 -0.21 -0.01 0.11 0.03 0.13 19 8 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 16 17 18 A A A Frequencies -- 702.8751 711.0945 747.8084 Red. masses -- 1.1924 2.2614 1.1285 Frc consts -- 0.3471 0.6737 0.3718 IR Inten -- 23.6061 0.2227 5.8794 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 -0.04 0.01 0.05 0.00 0.00 -0.01 2 6 -0.01 0.01 0.02 0.00 -0.01 -0.01 0.01 0.00 -0.01 3 6 0.02 -0.01 -0.04 -0.12 0.04 0.20 -0.03 0.01 0.05 4 6 -0.03 0.02 0.05 0.12 -0.05 -0.17 0.03 -0.02 -0.04 5 6 -0.01 0.00 -0.01 -0.02 0.01 0.03 0.01 -0.01 -0.01 6 6 -0.03 0.01 0.02 0.02 -0.01 -0.04 0.01 0.00 -0.01 7 1 0.03 0.01 -0.06 0.28 -0.02 -0.30 -0.35 -0.04 0.49 8 1 0.10 -0.04 -0.13 0.04 -0.01 -0.08 -0.06 0.03 0.09 9 1 0.01 0.00 0.00 0.32 -0.15 -0.53 -0.05 0.02 0.07 10 6 0.00 -0.01 0.00 0.02 -0.01 -0.06 -0.01 0.05 0.03 11 6 0.04 -0.04 -0.05 0.00 0.02 0.00 0.00 0.00 -0.01 12 1 0.17 -0.08 -0.27 -0.13 0.06 0.22 -0.06 0.03 0.11 13 1 0.05 -0.04 -0.10 0.12 -0.04 -0.18 -0.06 0.03 0.10 14 1 -0.36 0.21 0.41 -0.17 0.17 0.29 -0.15 0.09 0.18 15 16 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 16 8 -0.02 0.00 0.03 -0.01 -0.01 0.01 -0.01 -0.01 0.01 17 1 0.46 -0.23 -0.45 0.09 -0.10 -0.08 0.12 -0.07 -0.12 18 1 -0.06 0.02 0.11 -0.10 0.02 0.10 0.35 -0.08 -0.59 19 8 0.00 0.01 0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 19 20 21 A A A Frequencies -- 812.5983 821.9250 853.9983 Red. masses -- 1.2638 5.8124 2.9232 Frc consts -- 0.4917 2.3135 1.2561 IR Inten -- 41.5123 3.1835 32.6306 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.04 -0.22 -0.26 -0.08 0.03 0.03 0.01 2 6 -0.03 0.01 0.05 -0.10 0.17 -0.12 0.05 0.16 0.00 3 6 0.03 -0.01 -0.05 0.10 0.05 0.06 -0.06 0.10 -0.07 4 6 0.02 -0.01 -0.05 -0.10 -0.03 -0.05 -0.01 -0.14 0.01 5 6 -0.04 0.02 0.05 0.02 0.23 -0.06 0.10 -0.08 0.08 6 6 -0.03 0.01 0.05 0.28 -0.04 0.20 0.06 -0.01 0.03 7 1 -0.20 0.00 0.24 0.30 -0.15 0.12 -0.11 -0.12 0.17 8 1 0.27 -0.12 -0.43 -0.28 -0.16 -0.11 0.10 -0.05 0.08 9 1 0.13 -0.05 -0.20 0.01 0.23 0.01 0.17 0.18 0.00 10 6 0.00 0.00 0.03 0.14 0.00 0.09 -0.10 0.07 -0.07 11 6 -0.01 0.02 0.01 -0.11 -0.11 -0.05 -0.07 -0.13 0.01 12 1 0.17 -0.07 -0.26 -0.10 0.16 -0.13 0.15 -0.03 0.18 13 1 0.33 -0.13 -0.48 0.26 0.07 0.19 0.06 0.13 0.06 14 1 0.09 -0.02 -0.06 -0.02 -0.05 0.05 -0.52 -0.14 0.02 15 16 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 -0.03 0.01 16 8 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 0.13 -0.02 17 1 -0.16 0.05 0.15 -0.13 -0.29 -0.03 -0.12 0.15 0.03 18 1 0.11 -0.02 -0.13 0.04 -0.05 0.02 -0.55 -0.02 0.03 19 8 0.00 -0.02 -0.01 0.00 0.01 0.00 -0.01 -0.08 -0.05 22 23 24 A A A Frequencies -- 894.0867 898.2646 948.7410 Red. masses -- 2.8673 1.9794 1.5131 Frc consts -- 1.3505 0.9410 0.8024 IR Inten -- 59.2565 44.1831 4.0282 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.02 0.03 -0.02 -0.07 -0.04 -0.02 0.02 2 6 -0.07 -0.05 0.08 0.04 -0.08 -0.08 -0.01 -0.08 -0.02 3 6 0.03 -0.04 -0.01 -0.04 0.01 0.09 0.02 0.02 0.00 4 6 -0.04 0.06 0.05 0.03 0.00 -0.05 0.02 -0.01 0.00 5 6 -0.02 0.05 -0.11 -0.06 0.03 0.05 -0.03 0.04 -0.08 6 6 0.02 -0.02 -0.07 -0.05 0.02 0.05 -0.05 0.02 0.00 7 1 -0.20 0.02 0.25 0.10 -0.07 0.04 0.34 -0.27 0.13 8 1 0.03 -0.02 -0.17 -0.26 0.12 0.30 0.03 -0.02 -0.17 9 1 0.19 -0.19 -0.42 -0.35 0.06 0.46 -0.10 -0.04 0.11 10 6 0.07 -0.05 0.05 0.04 0.00 0.01 0.04 0.09 0.02 11 6 0.05 0.06 0.00 0.01 0.05 -0.01 0.07 -0.04 0.09 12 1 -0.31 0.12 0.20 0.23 -0.10 -0.41 -0.16 0.09 0.12 13 1 -0.26 0.01 0.33 0.15 -0.08 -0.25 0.04 -0.12 -0.15 14 1 -0.08 0.15 0.16 -0.01 0.14 0.15 -0.32 -0.21 -0.22 15 16 0.04 -0.04 0.03 0.02 -0.03 0.02 0.00 0.00 0.00 16 8 -0.01 0.21 -0.02 -0.01 0.12 -0.02 0.00 -0.01 0.00 17 1 0.01 0.10 0.04 -0.10 0.00 0.11 0.22 0.48 -0.12 18 1 0.03 0.02 0.30 -0.09 -0.01 0.10 -0.28 -0.07 -0.16 19 8 -0.02 -0.13 -0.09 -0.01 -0.08 -0.05 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 958.9920 962.0438 985.2737 Red. masses -- 1.5530 1.5214 1.6856 Frc consts -- 0.8415 0.8296 0.9641 IR Inten -- 3.9132 2.9376 2.9920 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.02 -0.04 0.04 0.05 0.08 -0.03 -0.13 2 6 -0.05 -0.09 0.06 0.03 -0.05 -0.06 -0.06 0.01 0.09 3 6 0.03 0.01 -0.04 0.00 0.00 0.00 0.01 0.00 -0.02 4 6 -0.02 0.00 0.00 -0.04 0.02 0.03 -0.01 0.01 0.02 5 6 0.00 -0.03 0.08 0.10 -0.07 -0.06 0.05 -0.02 -0.06 6 6 0.02 0.01 -0.06 -0.03 0.02 0.05 -0.07 0.03 0.11 7 1 0.37 -0.34 0.22 0.13 -0.08 0.00 -0.01 -0.04 0.08 8 1 -0.13 0.11 -0.03 0.17 -0.03 -0.33 -0.36 0.16 0.51 9 1 0.06 -0.16 -0.22 -0.22 0.03 0.27 0.21 -0.10 -0.34 10 6 0.03 0.12 0.02 0.00 0.02 0.01 0.01 0.01 0.00 11 6 -0.03 0.03 -0.05 -0.04 0.03 -0.07 -0.01 0.00 -0.01 12 1 0.23 -0.09 -0.17 -0.25 0.10 0.49 -0.16 0.07 0.25 13 1 -0.14 0.19 0.22 0.19 0.03 -0.25 0.27 -0.09 -0.41 14 1 0.19 0.11 0.11 0.22 0.16 0.17 0.03 0.01 0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 16 8 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 17 1 -0.14 -0.24 0.09 -0.10 -0.36 0.03 0.00 -0.05 -0.01 18 1 -0.39 -0.10 -0.21 -0.10 -0.02 -0.04 -0.07 -0.01 0.02 19 8 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1037.4683 1054.7835 1106.1966 Red. masses -- 1.3557 1.2913 1.7957 Frc consts -- 0.8597 0.8465 1.2947 IR Inten -- 112.2659 6.1904 5.2000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.04 0.16 -0.02 2 6 0.01 -0.02 -0.01 0.00 0.00 0.00 -0.03 0.05 -0.03 3 6 -0.03 0.01 0.04 0.00 0.00 0.01 -0.01 -0.04 0.00 4 6 0.00 0.00 0.00 0.02 -0.01 -0.04 -0.02 0.02 -0.02 5 6 0.00 0.01 -0.01 0.01 -0.01 0.01 -0.01 -0.06 0.01 6 6 0.00 0.00 0.00 0.01 0.00 0.00 0.10 -0.11 0.09 7 1 -0.46 -0.05 0.56 -0.05 -0.01 0.08 0.05 -0.03 0.00 8 1 0.00 0.01 -0.04 0.00 0.00 0.00 -0.07 0.27 -0.12 9 1 -0.07 0.00 0.07 0.00 0.00 -0.01 -0.50 -0.15 -0.30 10 6 0.09 -0.01 -0.08 0.01 0.01 -0.02 0.00 0.02 0.00 11 6 0.00 0.02 0.00 -0.09 0.03 0.08 0.01 -0.01 0.01 12 1 -0.02 0.01 0.00 0.04 -0.02 -0.02 -0.46 -0.25 -0.25 13 1 -0.01 -0.01 0.01 0.01 0.04 0.01 0.03 -0.32 0.11 14 1 -0.01 0.03 0.03 0.43 -0.23 -0.41 -0.05 -0.02 -0.02 15 16 0.00 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 16 8 0.02 -0.07 0.00 -0.02 0.04 0.01 0.00 0.00 0.00 17 1 -0.02 0.01 0.03 0.50 -0.29 -0.47 0.02 0.05 0.00 18 1 -0.39 0.06 0.52 -0.08 0.00 0.05 -0.05 -0.02 -0.04 19 8 0.01 0.04 0.03 -0.01 -0.04 -0.03 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1167.2162 1185.7618 1194.5104 Red. masses -- 1.3588 13.5006 1.0618 Frc consts -- 1.0907 11.1840 0.8926 IR Inten -- 6.2897 185.3543 2.8642 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.01 -0.06 0.02 0.01 -0.01 0.00 0.02 0.00 0.01 3 6 0.02 0.08 0.00 0.01 0.01 0.01 -0.01 -0.04 0.00 4 6 -0.05 0.05 -0.06 0.00 0.05 0.00 -0.02 0.03 -0.02 5 6 0.01 -0.07 0.03 0.00 -0.03 0.01 0.01 0.01 0.00 6 6 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 7 1 -0.05 0.04 -0.02 0.01 0.01 -0.04 0.03 -0.03 0.02 8 1 -0.31 0.38 -0.31 -0.06 0.08 -0.05 0.34 -0.41 0.34 9 1 0.28 0.06 0.16 0.05 0.03 0.07 -0.24 -0.12 -0.12 10 6 0.01 -0.05 0.01 0.00 -0.01 -0.03 0.00 0.01 0.00 11 6 0.00 -0.04 0.02 0.04 -0.07 -0.04 0.01 0.00 0.01 12 1 -0.27 -0.17 -0.14 -0.22 -0.11 -0.12 -0.25 -0.09 -0.15 13 1 0.13 0.54 -0.07 0.07 0.31 -0.04 0.14 0.62 -0.08 14 1 -0.16 -0.09 -0.07 -0.16 0.01 0.11 -0.03 -0.01 -0.01 15 16 0.00 -0.01 -0.01 0.01 0.40 0.16 0.00 -0.01 0.00 16 8 0.00 0.01 0.00 0.06 -0.34 0.05 0.00 0.00 0.00 17 1 0.02 0.05 -0.02 -0.21 0.15 0.18 0.01 0.04 0.00 18 1 0.18 0.03 0.09 -0.01 0.03 0.13 -0.02 -0.01 -0.01 19 8 0.00 0.02 0.01 -0.10 -0.45 -0.35 0.00 0.01 0.01 34 35 36 A A A Frequencies -- 1272.7782 1307.3454 1322.7608 Red. masses -- 1.3230 1.1621 1.1883 Frc consts -- 1.2628 1.1702 1.2250 IR Inten -- 1.4721 20.4086 25.6475 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.01 0.01 -0.04 0.01 0.01 0.02 0.00 2 6 -0.01 0.03 -0.01 0.03 0.03 0.01 0.01 0.04 0.00 3 6 -0.04 -0.10 0.00 0.04 -0.02 0.03 -0.03 -0.06 -0.01 4 6 0.06 -0.05 0.06 0.03 -0.04 0.03 -0.04 -0.03 -0.02 5 6 0.00 0.03 -0.01 -0.04 0.02 -0.03 -0.03 -0.01 -0.02 6 6 -0.01 0.02 -0.01 -0.01 -0.01 -0.01 0.01 -0.05 0.02 7 1 0.09 -0.11 0.05 -0.30 0.44 -0.26 0.13 -0.20 0.10 8 1 0.05 -0.04 0.04 -0.14 0.15 -0.13 -0.05 0.10 -0.06 9 1 0.57 0.27 0.30 -0.07 -0.03 -0.04 0.08 0.06 0.04 10 6 -0.01 0.03 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.01 11 6 -0.01 0.03 -0.02 0.00 0.00 -0.01 -0.02 -0.02 0.00 12 1 -0.54 -0.19 -0.31 -0.08 0.00 -0.05 0.20 0.07 0.11 13 1 -0.03 -0.08 0.00 0.03 0.19 -0.03 0.07 0.20 -0.01 14 1 0.10 0.05 0.03 0.18 0.08 0.12 0.47 0.22 0.32 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 -0.08 0.01 0.03 0.14 -0.03 0.12 0.58 -0.16 18 1 -0.07 0.00 -0.02 -0.52 -0.24 -0.34 0.14 0.08 0.10 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1359.2602 1382.5838 1446.7239 Red. masses -- 1.8925 1.9371 6.5338 Frc consts -- 2.0601 2.1817 8.0573 IR Inten -- 5.7100 10.9781 22.7806 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.06 -0.04 -0.01 0.13 -0.04 0.00 0.18 -0.05 2 6 -0.08 -0.10 -0.02 -0.05 -0.02 -0.03 -0.16 -0.18 -0.06 3 6 0.04 0.09 0.01 -0.04 -0.09 0.01 0.11 0.36 -0.02 4 6 -0.08 0.04 -0.07 -0.06 0.06 -0.05 0.23 -0.24 0.22 5 6 0.09 -0.04 0.07 -0.05 -0.03 -0.03 -0.20 0.03 -0.15 6 6 0.03 0.07 0.00 0.04 -0.13 0.06 0.06 -0.16 0.08 7 1 -0.15 0.24 -0.11 -0.04 0.16 -0.09 -0.06 0.04 -0.02 8 1 0.25 -0.31 0.25 0.13 -0.06 0.10 0.26 -0.20 0.23 9 1 0.20 0.04 0.12 0.42 0.20 0.22 0.05 -0.02 0.04 10 6 0.06 -0.03 0.04 0.07 0.00 0.05 -0.05 -0.03 -0.03 11 6 -0.04 -0.07 0.00 0.06 0.06 0.02 -0.05 0.00 -0.03 12 1 -0.13 -0.11 -0.05 0.46 0.17 0.25 0.01 0.05 0.00 13 1 -0.08 -0.42 0.06 0.09 0.17 0.01 0.15 0.39 -0.01 14 1 0.24 0.08 0.20 -0.26 -0.08 -0.18 0.22 0.05 0.11 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 1 0.06 0.42 -0.13 0.00 -0.18 0.07 -0.02 -0.11 0.01 18 1 -0.14 -0.11 -0.10 -0.23 -0.15 -0.15 0.23 0.12 0.10 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1575.2485 1650.1317 1661.8538 Red. masses -- 8.4145 9.6651 9.8385 Frc consts -- 12.3020 15.5057 16.0090 IR Inten -- 116.1919 76.1608 9.7613 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.02 0.06 -0.13 0.04 -0.10 -0.31 0.18 -0.25 2 6 -0.16 0.00 -0.10 0.06 -0.05 0.06 0.31 -0.07 0.22 3 6 0.34 -0.20 0.24 0.43 -0.04 0.24 0.08 -0.02 0.04 4 6 0.21 0.38 0.00 -0.35 -0.30 -0.11 0.15 0.17 0.03 5 6 -0.14 -0.11 -0.05 0.04 0.00 0.02 0.24 0.29 0.08 6 6 0.07 0.08 0.02 0.04 0.02 0.02 -0.21 -0.40 -0.03 7 1 -0.16 -0.15 0.15 -0.15 -0.15 -0.03 -0.05 -0.04 -0.02 8 1 0.08 -0.02 0.05 -0.01 -0.10 0.02 -0.18 -0.03 -0.11 9 1 0.21 0.13 0.09 0.11 -0.01 0.06 0.05 -0.15 0.07 10 6 -0.21 0.10 -0.21 -0.32 0.07 -0.20 -0.08 0.01 -0.05 11 6 -0.13 -0.25 -0.05 0.23 0.27 0.06 -0.14 -0.16 -0.04 12 1 0.19 0.03 0.11 -0.07 -0.03 -0.03 0.03 0.19 -0.05 13 1 0.07 0.08 0.01 0.00 -0.11 0.04 -0.17 -0.10 -0.09 14 1 -0.08 -0.16 0.05 -0.07 0.14 -0.12 0.01 -0.08 0.06 15 16 0.00 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 0.00 16 8 -0.04 0.06 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 17 1 -0.21 0.06 0.01 0.18 -0.04 0.10 -0.11 0.02 -0.07 18 1 -0.13 0.13 0.02 0.01 0.19 0.00 0.00 0.04 0.00 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1735.5515 2708.0662 2717.0968 Red. masses -- 9.6086 1.0961 1.0949 Frc consts -- 17.0523 4.7361 4.7625 IR Inten -- 37.1694 39.7839 50.7788 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 -0.07 0.24 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.37 0.01 -0.24 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.09 0.03 0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.09 -0.04 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.32 0.29 0.13 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.27 -0.32 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.01 0.01 0.00 0.01 0.00 0.44 0.52 0.42 8 1 -0.02 0.26 -0.08 0.00 0.00 0.00 0.01 0.02 0.00 9 1 0.04 0.18 -0.03 0.00 -0.01 0.00 0.01 -0.06 0.02 10 6 -0.02 0.01 -0.02 0.00 0.00 0.00 -0.02 -0.08 -0.02 11 6 0.01 0.02 0.00 0.05 -0.04 0.07 0.00 0.00 0.00 12 1 -0.10 0.13 -0.10 0.01 -0.05 0.02 0.00 -0.01 0.00 13 1 -0.08 0.22 -0.12 -0.01 0.00 -0.01 0.00 0.00 0.00 14 1 -0.01 0.02 -0.01 -0.01 0.53 -0.29 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 0.01 -0.02 -0.56 -0.06 -0.56 0.01 0.00 0.01 18 1 0.00 0.02 0.00 0.00 0.01 0.00 -0.16 0.53 -0.20 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2744.2747 2747.3624 2756.1460 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7484 4.7575 4.7992 IR Inten -- 59.8559 53.2106 80.6158 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.01 -0.03 -0.03 -0.01 -0.02 -0.03 0.00 2 6 0.01 -0.03 0.01 -0.01 0.02 -0.01 0.01 -0.05 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.04 0.01 0.01 -0.05 0.02 0.00 -0.01 0.00 6 6 -0.02 0.00 -0.02 -0.01 -0.01 0.00 0.03 0.00 0.02 7 1 0.02 0.02 0.02 -0.02 -0.02 -0.02 0.06 0.08 0.06 8 1 -0.37 -0.41 -0.13 0.38 0.43 0.13 0.25 0.28 0.09 9 1 -0.08 0.37 -0.15 0.07 -0.32 0.13 -0.15 0.69 -0.28 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 -0.09 0.55 -0.22 -0.11 0.65 -0.26 -0.02 0.13 -0.05 13 1 0.30 -0.04 0.21 0.12 -0.02 0.08 -0.38 0.05 -0.27 14 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.03 0.00 -0.03 -0.04 0.00 -0.04 -0.04 0.00 -0.04 18 1 -0.01 0.03 -0.01 0.00 0.00 0.00 0.02 -0.08 0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2761.7801 2765.5200 2775.9052 Red. masses -- 1.0581 1.0733 1.0533 Frc consts -- 4.7550 4.8365 4.7822 IR Inten -- 212.2957 203.1151 125.4157 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.02 -0.02 -0.01 0.01 0.01 0.00 2 6 0.00 -0.01 0.01 0.01 -0.02 0.01 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 -0.01 0.02 -0.01 0.00 -0.01 0.00 6 6 -0.02 0.00 -0.01 -0.05 0.00 -0.03 0.01 0.00 0.01 7 1 -0.03 -0.04 -0.03 0.10 0.13 0.09 0.29 0.39 0.27 8 1 0.14 0.16 0.05 0.21 0.23 0.07 -0.08 -0.09 -0.03 9 1 -0.04 0.17 -0.07 -0.05 0.22 -0.09 0.03 -0.15 0.06 10 6 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.04 0.02 -0.04 11 6 -0.03 -0.05 0.00 0.01 0.02 0.00 -0.01 -0.01 0.00 12 1 0.01 -0.07 0.03 0.05 -0.29 0.12 -0.01 0.08 -0.03 13 1 0.23 -0.03 0.16 0.59 -0.08 0.41 -0.10 0.01 -0.07 14 1 -0.04 0.61 -0.36 0.02 -0.24 0.14 -0.01 0.15 -0.09 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.38 0.01 0.40 -0.15 0.00 -0.15 0.09 0.00 0.10 18 1 -0.02 0.08 -0.03 0.05 -0.21 0.07 0.17 -0.70 0.23 19 8 0.00 0.00 0.00 0.00 0.00 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 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1088.827662226.029612619.85793 X 0.99948 0.01443 0.02897 Y -0.01347 0.99936 -0.03329 Z -0.02943 0.03288 0.99903 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07955 0.03891 0.03306 Rotational constants (GHZ): 1.65751 0.81074 0.68887 1 imaginary frequencies ignored. Zero-point vibrational energy 346559.1 (Joules/Mol) 82.82961 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.32 121.03 165.66 254.34 322.31 (Kelvin) 349.18 424.71 438.42 501.82 604.74 625.48 644.64 705.14 802.88 1011.28 1023.11 1075.93 1169.15 1182.57 1228.71 1286.39 1292.40 1365.02 1379.77 1384.16 1417.59 1492.68 1517.60 1591.57 1679.36 1706.04 1718.63 1831.24 1880.98 1903.16 1955.67 1989.23 2081.51 2266.43 2374.17 2391.03 2497.07 3896.30 3909.29 3948.39 3952.84 3965.47 3973.58 3978.96 3993.90 Zero-point correction= 0.131997 (Hartree/Particle) Thermal correction to Energy= 0.142192 Thermal correction to Enthalpy= 0.143136 Thermal correction to Gibbs Free Energy= 0.095967 Sum of electronic and zero-point Energies= 0.126589 Sum of electronic and thermal Energies= 0.136783 Sum of electronic and thermal Enthalpies= 0.137727 Sum of electronic and thermal Free Energies= 0.090559 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.227 38.187 99.274 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.449 32.226 27.779 Vibration 1 0.597 1.972 4.346 Vibration 2 0.601 1.960 3.792 Vibration 3 0.608 1.937 3.180 Vibration 4 0.628 1.871 2.362 Vibration 5 0.649 1.804 1.926 Vibration 6 0.659 1.775 1.783 Vibration 7 0.689 1.683 1.444 Vibration 8 0.696 1.665 1.391 Vibration 9 0.726 1.578 1.172 Vibration 10 0.783 1.426 0.891 Vibration 11 0.795 1.395 0.843 Vibration 12 0.807 1.365 0.802 Vibration 13 0.846 1.272 0.683 Vibration 14 0.914 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.721298D-44 -44.141885 -101.640447 Total V=0 0.373738D+17 16.572567 38.159745 Vib (Bot) 0.934050D-58 -58.029630 -133.618161 Vib (Bot) 1 0.325211D+01 0.512165 1.179303 Vib (Bot) 2 0.244650D+01 0.388546 0.894660 Vib (Bot) 3 0.177684D+01 0.249649 0.574838 Vib (Bot) 4 0.113747D+01 0.055939 0.128804 Vib (Bot) 5 0.881479D+00 -0.054788 -0.126155 Vib (Bot) 6 0.806946D+00 -0.093156 -0.214499 Vib (Bot) 7 0.645983D+00 -0.189779 -0.436983 Vib (Bot) 8 0.622445D+00 -0.205899 -0.474099 Vib (Bot) 9 0.529398D+00 -0.276218 -0.636014 Vib (Bot) 10 0.417658D+00 -0.379180 -0.873094 Vib (Bot) 11 0.399311D+00 -0.398689 -0.918014 Vib (Bot) 12 0.383347D+00 -0.416407 -0.958813 Vib (Bot) 13 0.338283D+00 -0.470719 -1.083871 Vib (Bot) 14 0.279056D+00 -0.554308 -1.276341 Vib (V=0) 0.483974D+03 2.684822 6.182032 Vib (V=0) 1 0.379032D+01 0.578676 1.332450 Vib (V=0) 2 0.299707D+01 0.476697 1.097636 Vib (V=0) 3 0.234585D+01 0.370301 0.852649 Vib (V=0) 4 0.174251D+01 0.241175 0.555327 Vib (V=0) 5 0.151341D+01 0.179957 0.414367 Vib (V=0) 6 0.144930D+01 0.161157 0.371077 Vib (V=0) 7 0.131688D+01 0.119546 0.275266 Vib (V=0) 8 0.129840D+01 0.113408 0.261131 Vib (V=0) 9 0.122819D+01 0.089266 0.205543 Vib (V=0) 10 0.115149D+01 0.061260 0.141056 Vib (V=0) 11 0.113988D+01 0.056860 0.130925 Vib (V=0) 12 0.113004D+01 0.053095 0.122256 Vib (V=0) 13 0.110369D+01 0.042845 0.098655 Vib (V=0) 14 0.107260D+01 0.030438 0.070087 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.902049D+06 5.955230 13.712425 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000875 0.000000654 0.000000205 2 6 -0.000000787 0.000000448 -0.000000546 3 6 0.000002275 0.000001060 0.000002864 4 6 0.000002028 -0.000002431 0.000000759 5 6 -0.000000607 0.000000245 -0.000000816 6 6 0.000000084 -0.000000979 0.000000064 7 1 0.000000164 0.000000315 -0.000000268 8 1 -0.000000085 -0.000000036 0.000000134 9 1 -0.000000273 -0.000000130 0.000000342 10 6 -0.000003444 -0.000000202 -0.000002613 11 6 -0.000002330 0.000000493 0.000000953 12 1 0.000000123 0.000000050 -0.000000176 13 1 0.000000073 0.000000018 -0.000000058 14 1 0.000000486 0.000000647 -0.000000631 15 16 0.000003504 -0.000002387 -0.000000936 16 8 -0.000001675 0.000003135 0.000000572 17 1 0.000000240 -0.000000017 -0.000000181 18 1 0.000000343 -0.000000369 -0.000000612 19 8 -0.000000996 -0.000000513 0.000000945 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003504 RMS 0.000001264 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004269 RMS 0.000001116 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03911 0.00558 0.00702 0.00854 0.01075 Eigenvalues --- 0.01451 0.01751 0.01964 0.02274 0.02311 Eigenvalues --- 0.02664 0.02763 0.02888 0.03060 0.03299 Eigenvalues --- 0.03446 0.06439 0.07426 0.08135 0.08681 Eigenvalues --- 0.09753 0.10323 0.10870 0.10939 0.11148 Eigenvalues --- 0.11329 0.13954 0.14789 0.14969 0.16478 Eigenvalues --- 0.19683 0.24028 0.26151 0.26251 0.26429 Eigenvalues --- 0.26930 0.27280 0.27437 0.28033 0.28420 Eigenvalues --- 0.31183 0.40347 0.41841 0.44152 0.46895 Eigenvalues --- 0.49350 0.60786 0.64173 0.67701 0.70873 Eigenvalues --- 0.89973 Eigenvectors required to have negative eigenvalues: R16 D19 D27 D30 D17 1 -0.70901 0.30532 -0.29619 -0.25694 0.23905 R20 R18 A27 R7 D18 1 -0.17501 0.14836 -0.13241 0.12584 -0.11688 Angle between quadratic step and forces= 68.46 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003621 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55873 0.00000 0.00000 0.00000 0.00000 2.55873 R2 2.73753 0.00000 0.00000 0.00000 0.00000 2.73753 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76011 0.00000 0.00000 0.00000 0.00000 2.76011 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75964 0.00000 0.00000 0.00000 0.00000 2.75963 R7 2.59700 0.00000 0.00000 0.00001 0.00001 2.59701 R8 2.75835 0.00000 0.00000 0.00000 0.00000 2.75835 R9 2.58598 0.00000 0.00000 0.00000 0.00000 2.58598 R10 2.55789 0.00000 0.00000 0.00000 0.00000 2.55789 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R14 2.04601 0.00000 0.00000 0.00000 0.00000 2.04601 R15 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R16 3.97410 0.00000 0.00000 0.00003 0.00003 3.97413 R17 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R18 2.74354 0.00000 0.00000 0.00001 0.00001 2.74355 R19 2.69451 0.00000 0.00000 0.00000 0.00000 2.69451 R20 4.08155 0.00000 0.00000 -0.00003 -0.00003 4.08153 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A4 2.12233 0.00000 0.00000 0.00000 0.00000 2.12233 A5 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A6 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A7 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A8 2.10225 0.00000 0.00000 0.00000 0.00000 2.10224 A9 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A10 2.06086 0.00000 0.00000 0.00000 0.00000 2.06087 A11 2.11244 0.00000 0.00000 0.00000 0.00000 2.11244 A12 2.10317 0.00000 0.00000 0.00000 0.00000 2.10318 A13 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A14 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 A15 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A16 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A17 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.14319 0.00000 0.00000 0.00000 0.00000 2.14319 A20 2.11786 0.00000 0.00000 0.00000 0.00000 2.11786 A21 1.96300 0.00000 0.00000 0.00000 0.00000 1.96300 A22 2.13292 0.00000 0.00000 0.00000 0.00000 2.13293 A23 1.70427 0.00000 0.00000 0.00001 0.00001 1.70428 A24 2.16416 0.00000 0.00000 0.00000 0.00000 2.16416 A25 1.74815 0.00000 0.00000 0.00003 0.00003 1.74819 A26 1.97860 0.00000 0.00000 0.00000 0.00000 1.97860 A27 2.27715 0.00000 0.00000 0.00000 0.00000 2.27715 A28 2.11820 0.00000 0.00000 -0.00003 -0.00003 2.11817 A29 1.98699 0.00000 0.00000 -0.00001 -0.00001 1.98698 D1 0.01471 0.00000 0.00000 0.00001 0.00001 0.01472 D2 -3.12841 0.00000 0.00000 0.00001 0.00001 -3.12840 D3 -3.13227 0.00000 0.00000 0.00000 0.00000 -3.13227 D4 0.00779 0.00000 0.00000 0.00001 0.00001 0.00780 D5 -0.00157 0.00000 0.00000 0.00002 0.00002 -0.00155 D6 3.13265 0.00000 0.00000 0.00002 0.00002 3.13267 D7 -3.13797 0.00000 0.00000 0.00002 0.00002 -3.13795 D8 -0.00376 0.00000 0.00000 0.00002 0.00002 -0.00373 D9 -0.00302 0.00000 0.00000 -0.00004 -0.00004 -0.00306 D10 -3.02140 0.00000 0.00000 -0.00005 -0.00005 -3.02145 D11 3.14004 0.00000 0.00000 -0.00005 -0.00005 3.14000 D12 0.12166 0.00000 0.00000 -0.00006 -0.00006 0.12161 D13 -0.02046 0.00000 0.00000 0.00005 0.00005 -0.02041 D14 -3.03848 0.00000 0.00000 0.00003 0.00003 -3.03844 D15 2.99643 0.00000 0.00000 0.00006 0.00006 2.99649 D16 -0.02158 0.00000 0.00000 0.00004 0.00004 -0.02154 D17 -2.79861 0.00000 0.00000 -0.00002 -0.00002 -2.79862 D18 -0.04713 0.00000 0.00000 -0.00002 -0.00002 -0.04716 D19 0.47122 0.00000 0.00000 -0.00003 -0.00003 0.47120 D20 -3.06049 0.00000 0.00000 -0.00004 -0.00004 -3.06052 D21 0.03416 0.00000 0.00000 -0.00003 -0.00003 0.03413 D22 -3.11814 0.00000 0.00000 -0.00003 -0.00003 -3.11818 D23 3.05285 0.00000 0.00000 -0.00001 -0.00001 3.05284 D24 -0.09945 0.00000 0.00000 -0.00002 -0.00002 -0.09946 D25 2.90586 0.00000 0.00000 0.00002 0.00002 2.90588 D26 1.03564 0.00000 0.00000 -0.00002 -0.00002 1.03562 D27 -0.37591 0.00000 0.00000 0.00000 0.00000 -0.37590 D28 -0.10917 0.00000 0.00000 0.00001 0.00001 -0.10917 D29 -1.97939 0.00000 0.00000 -0.00004 -0.00004 -1.97943 D30 2.89225 0.00000 0.00000 -0.00001 -0.00001 2.89224 D31 -0.02335 0.00000 0.00000 0.00000 0.00000 -0.02336 D32 3.12592 0.00000 0.00000 0.00000 0.00000 3.12592 D33 3.12942 0.00000 0.00000 0.00000 0.00000 3.12942 D34 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00449 D35 -0.69732 0.00000 0.00000 0.00004 0.00004 -0.69728 D36 -2.87512 0.00000 0.00000 0.00002 0.00002 -2.87509 D37 1.78153 0.00000 0.00000 0.00002 0.00002 1.78155 D38 2.34449 0.00000 0.00000 0.00002 0.00002 2.34451 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000121 0.001800 YES RMS Displacement 0.000036 0.001200 YES Predicted change in Energy=-3.583857D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4597 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3684 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0878 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0837 -DE/DX = 0.0 ! ! R14 R(10,18) 1.0827 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0833 -DE/DX = 0.0 ! ! R16 R(11,16) 2.103 -DE/DX = 0.0 ! ! R17 R(11,17) 1.0845 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4518 -DE/DX = 0.0 ! ! R19 R(15,19) 1.4259 -DE/DX = 0.0 ! ! R20 R(16,17) 2.1599 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8151 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5222 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6621 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6003 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3609 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0387 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5737 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4498 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.586 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0788 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.0341 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.5029 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.683 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.964 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.35 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2221 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.8899 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8865 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.7958 -DE/DX = 0.0 ! ! A20 A(3,10,18) 121.3445 -DE/DX = 0.0 ! ! A21 A(7,10,18) 112.4717 -DE/DX = 0.0 ! ! A22 A(4,11,14) 122.2075 -DE/DX = 0.0 ! ! A23 A(4,11,16) 97.6476 -DE/DX = 0.0 ! ! A24 A(4,11,17) 123.997 -DE/DX = 0.0 ! ! A25 A(14,11,16) 100.1619 -DE/DX = 0.0 ! ! A26 A(14,11,17) 113.3653 -DE/DX = 0.0 ! ! A27 A(16,15,19) 130.471 -DE/DX = 0.0 ! ! A28 A(11,16,15) 121.3639 -DE/DX = 0.0 ! ! A29 A(15,16,17) 113.8459 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.8431 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.2449 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.4658 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.4463 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0897 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.4875 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7924 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.2152 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.173 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -173.1135 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.9113 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 6.9708 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.1725 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -174.0918 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 171.6829 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -1.2365 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -160.3483 -DE/DX = 0.0 ! ! D18 D(2,3,10,18) -2.7004 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) 26.9991 -DE/DX = 0.0 ! ! D20 D(4,3,10,18) -175.353 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.9572 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -178.6564 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 174.9157 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -5.6979 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) 166.4933 -DE/DX = 0.0 ! ! D26 D(3,4,11,16) 59.3376 -DE/DX = 0.0 ! ! D27 D(3,4,11,17) -21.5379 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) -6.2551 -DE/DX = 0.0 ! ! D29 D(5,4,11,16) -113.4107 -DE/DX = 0.0 ! ! D30 D(5,4,11,17) 165.7138 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.3379 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 179.1022 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.3025 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.2574 -DE/DX = 0.0 ! ! D35 D(4,11,16,15) -39.9534 -DE/DX = 0.0 ! ! D36 D(14,11,16,15) -164.7321 -DE/DX = 0.0 ! ! D37 D(19,15,16,11) 102.074 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 19:57:15 2018.