Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1244. 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 19-Dec-2017 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Actual_exo_diels\exo_T S_jh6215_new.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 0.21898 0.83942 0. C -0.8568 1.68427 0.38615 C -0.64784 3.0836 0.40386 C 0.61867 3.61028 0.04286 C 1.66057 2.76773 -0.29719 C 1.45419 1.37022 -0.32158 H 0.0599 -0.23747 -0.02523 H 0.76382 4.69073 0.04347 H 2.63819 3.16987 -0.55484 H 2.28016 0.71506 -0.5993 C -1.75725 3.97732 0.67836 H -2.42042 3.78024 1.5178 H -1.67047 5.02703 0.40515 C -2.15765 1.12789 0.6911 H -2.57348 1.37155 1.67121 H -2.29598 0.06534 0.50425 S -3.55369 2.08326 -0.57023 O -4.74095 1.96501 0.26305 O -2.88712 3.50478 -0.65438 Add virtual bond connecting atoms O19 and C11 Dist= 3.42D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4213 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3824 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0889 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.415 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.4473 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4184 calculate D2E/DX2 analytically ! ! R7 R(3,11) 1.4508 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3824 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0902 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4129 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.088 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0902 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0878 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0881 calculate D2E/DX2 analytically ! ! R15 R(11,19) 1.81 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0922 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0877 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4553 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.5723 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.7487 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.9199 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.3256 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.6505 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 120.5986 calculate D2E/DX2 analytically ! ! A6 A(3,2,14) 120.682 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.7295 calculate D2E/DX2 analytically ! ! A8 A(2,3,11) 119.9106 calculate D2E/DX2 analytically ! ! A9 A(4,3,11) 120.1475 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.6165 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 119.1278 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 120.2543 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.8014 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 120.6758 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 119.5209 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.4188 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 120.3632 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 119.2178 calculate D2E/DX2 analytically ! ! A19 A(3,11,12) 120.0386 calculate D2E/DX2 analytically ! ! A20 A(3,11,13) 119.0625 calculate D2E/DX2 analytically ! ! A21 A(3,11,19) 100.2067 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 114.655 calculate D2E/DX2 analytically ! ! A23 A(12,11,19) 98.0678 calculate D2E/DX2 analytically ! ! A24 A(13,11,19) 96.7049 calculate D2E/DX2 analytically ! ! A25 A(2,14,15) 116.4555 calculate D2E/DX2 analytically ! ! A26 A(2,14,16) 116.9779 calculate D2E/DX2 analytically ! ! A27 A(15,14,16) 108.885 calculate D2E/DX2 analytically ! ! A28 A(18,17,19) 116.7417 calculate D2E/DX2 analytically ! ! A29 A(11,19,17) 117.4697 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.5074 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,14) 178.5073 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.3663 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,14) -2.3665 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.2632 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 178.8766 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.6228 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.2374 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.1507 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,11) 174.5621 calculate D2E/DX2 analytically ! ! D11 D(14,2,3,4) -177.1479 calculate D2E/DX2 analytically ! ! D12 D(14,2,3,11) -2.4351 calculate D2E/DX2 analytically ! ! D13 D(1,2,14,15) 124.619 calculate D2E/DX2 analytically ! ! D14 D(1,2,14,16) -6.6028 calculate D2E/DX2 analytically ! ! D15 D(3,2,14,15) -58.4424 calculate D2E/DX2 analytically ! ! D16 D(3,2,14,16) 170.3358 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -1.472 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,8) 178.9622 calculate D2E/DX2 analytically ! ! D19 D(11,3,4,5) -176.1721 calculate D2E/DX2 analytically ! ! D20 D(11,3,4,8) 4.2621 calculate D2E/DX2 analytically ! ! D21 D(2,3,11,12) 47.2702 calculate D2E/DX2 analytically ! ! D22 D(2,3,11,13) -161.9627 calculate D2E/DX2 analytically ! ! D23 D(2,3,11,19) -58.325 calculate D2E/DX2 analytically ! ! D24 D(4,3,11,12) -138.0393 calculate D2E/DX2 analytically ! ! D25 D(4,3,11,13) 12.7278 calculate D2E/DX2 analytically ! ! D26 D(4,3,11,19) 116.3655 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,6) 1.7427 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,9) -178.7602 calculate D2E/DX2 analytically ! ! D29 D(8,4,5,6) -178.6964 calculate D2E/DX2 analytically ! ! D30 D(8,4,5,9) 0.8006 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -0.3769 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) 179.4849 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) -179.8798 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) -0.018 calculate D2E/DX2 analytically ! ! D35 D(3,11,19,17) 69.601 calculate D2E/DX2 analytically ! ! D36 D(12,11,19,17) -53.0308 calculate D2E/DX2 analytically ! ! D37 D(13,11,19,17) -169.1914 calculate D2E/DX2 analytically ! ! D38 D(18,17,19,11) 82.845 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 96 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 0.218978 0.839416 0.000000 2 6 0 -0.856805 1.684268 0.386153 3 6 0 -0.647842 3.083604 0.403862 4 6 0 0.618673 3.610275 0.042862 5 6 0 1.660572 2.767734 -0.297186 6 6 0 1.454186 1.370218 -0.321579 7 1 0 0.059900 -0.237469 -0.025230 8 1 0 0.763815 4.690725 0.043467 9 1 0 2.638185 3.169874 -0.554843 10 1 0 2.280157 0.715061 -0.599300 11 6 0 -1.757250 3.977324 0.678362 12 1 0 -2.420418 3.780241 1.517799 13 1 0 -1.670475 5.027026 0.405146 14 6 0 -2.157652 1.127887 0.691095 15 1 0 -2.573481 1.371548 1.671213 16 1 0 -2.295976 0.065337 0.504252 17 16 0 -3.553695 2.083261 -0.570231 18 8 0 -4.740950 1.965013 0.263050 19 8 0 -2.887119 3.504775 -0.654377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421337 0.000000 3 C 2.439439 1.414963 0.000000 4 C 2.799867 2.450385 1.418367 0.000000 5 C 2.425886 2.824542 2.433109 1.382411 0.000000 6 C 1.382354 2.437251 2.807219 2.418420 1.412884 7 H 1.088863 2.168561 3.422652 3.888701 3.415751 8 H 3.889899 3.432583 2.169216 1.090155 2.148979 9 H 3.404622 3.912474 3.424110 2.151658 1.088040 10 H 2.150136 3.427975 3.897372 3.399289 2.165323 11 C 3.769896 2.480785 1.450818 2.486684 3.754505 12 H 4.233034 2.849318 2.206396 3.382366 4.579718 13 H 4.611968 3.440414 2.196058 2.716364 4.085773 14 C 2.491826 1.447326 2.487340 3.780269 4.271374 15 H 3.297566 2.167060 2.871480 4.225313 4.873514 16 H 2.679265 2.169354 3.440401 4.612445 4.857934 17 S 4.013150 2.889132 3.223899 4.485121 5.266084 18 O 5.092843 3.896223 4.245540 5.610787 6.475933 19 O 4.144899 2.918754 2.512293 3.576010 4.620856 6 7 8 9 10 6 C 0.000000 7 H 2.148607 0.000000 8 H 3.411105 4.978686 0.000000 9 H 2.166801 4.305581 2.486810 0.000000 10 H 1.090224 2.483226 4.303295 2.481183 0.000000 11 C 4.255609 4.643442 2.695886 4.636013 5.345600 12 H 4.919764 4.967385 3.625186 5.500714 5.997736 13 H 4.864553 5.558267 2.483884 4.789065 5.933755 14 C 3.758937 2.700899 4.652763 5.359303 4.640010 15 H 4.493698 3.521583 4.980365 5.945651 5.398519 16 H 4.055666 2.433556 5.564967 5.925013 4.751943 17 S 5.064497 4.329074 5.080983 6.286521 5.992215 18 O 6.251022 5.289820 6.146557 7.521454 7.183451 19 O 4.849125 4.804699 3.901638 5.536339 5.872502 11 12 13 14 15 11 C 0.000000 12 H 1.087790 0.000000 13 H 1.088141 1.831634 0.000000 14 C 2.877460 2.790603 3.939847 0.000000 15 H 2.905521 2.418422 3.972514 1.092207 0.000000 16 H 3.952744 3.852697 5.001943 1.087684 1.773413 17 S 2.893730 2.919577 3.628172 2.110123 2.547828 18 O 3.622754 3.202236 4.338656 2.749078 2.651989 19 O 1.810000 2.238759 2.218121 2.827015 3.171340 16 17 18 19 16 H 0.000000 17 S 2.609289 0.000000 18 O 3.105615 1.455306 0.000000 19 O 3.677174 1.572293 2.578610 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 1.695169 -1.506461 -0.002382 2 6 0 0.619386 -0.661609 0.383771 3 6 0 0.828349 0.737727 0.401480 4 6 0 2.094864 1.264398 0.040480 5 6 0 3.136763 0.421857 -0.299568 6 6 0 2.930377 -0.975659 -0.323961 7 1 0 1.536091 -2.583346 -0.027612 8 1 0 2.240006 2.344848 0.041085 9 1 0 4.114376 0.823997 -0.557225 10 1 0 3.756348 -1.630816 -0.601682 11 6 0 -0.281059 1.631447 0.675980 12 1 0 -0.944227 1.434364 1.515417 13 1 0 -0.194284 2.681149 0.402764 14 6 0 -0.681461 -1.217990 0.688713 15 1 0 -1.097290 -0.974329 1.668831 16 1 0 -0.819785 -2.280540 0.501870 17 16 0 -2.077504 -0.262616 -0.572613 18 8 0 -3.264759 -0.380864 0.260668 19 8 0 -1.410928 1.158898 -0.656759 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2926882 0.6730152 0.5692365 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 3.203405132740 -2.846798741304 -0.004501112907 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.170469862900 -1.250259865767 0.725222302485 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.565352669318 1.394101947421 0.758687462573 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 3.958719149153 2.389365931674 0.076496328601 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 5.927622938648 0.797194212369 -0.566101263435 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 5.537609956428 -1.843728299191 -0.612197352994 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 2.902791306284 -4.881816471951 -0.052178903240 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 4.232997752131 4.431120535631 0.077639612911 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 7.775043762398 1.557128704241 -1.053002429656 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 7.098468956749 -3.081795582286 -1.137013984345 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 C11 Shell 11 SP 6 bf 29 - 32 -0.531124642980 3.082987958767 1.277417286050 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 33 - 33 -1.784330538075 2.710555046501 2.863723321861 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 34 - 34 -0.367143684420 5.066637262111 0.761113870927 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 C14 Shell 14 SP 6 bf 35 - 38 -1.287774693776 -2.301667614298 1.301479168900 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 39 - 39 -2.073577628067 -1.841215065579 3.153633766811 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 -1.549169144434 -4.309596120304 0.948397069053 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 S17 Shell 17 SPD 6 bf 41 - 49 -3.925913657737 -0.496272435224 -1.082081535388 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 O18 Shell 18 SP 6 bf 50 - 53 -6.169500454637 -0.719728801095 0.492591346349 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 O19 Shell 19 SP 6 bf 54 - 57 -2.666267607033 2.189999735744 -1.241094430566 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 338.4492034026 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) = -0.278031590022E-01 A.U. after 22 cycles NFock= 21 Conv=0.62D-08 -V/T= 0.9992 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=1.34D-02 Max=1.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.57D-03 Max=5.12D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=6.74D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.97D-04 Max=3.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.01D-05 Max=8.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.27D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.95D-06 Max=8.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.19D-06 Max=1.73D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.63D-07 Max=6.81D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.82D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=5.04D-08 Max=4.75D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=7.70D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.76D-09 Max=1.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 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 -- -1.14669 -1.11055 -1.04041 -1.00313 -0.99261 Alpha occ. eigenvalues -- -0.90517 -0.86240 -0.78795 -0.77105 -0.72262 Alpha occ. eigenvalues -- -0.64061 -0.61194 -0.59150 -0.58456 -0.55117 Alpha occ. eigenvalues -- -0.53634 -0.53080 -0.52124 -0.51604 -0.49447 Alpha occ. eigenvalues -- -0.47733 -0.46525 -0.45112 -0.44932 -0.41610 Alpha occ. eigenvalues -- -0.39741 -0.37080 -0.35542 -0.31375 Alpha virt. eigenvalues -- -0.03069 -0.01104 0.01221 0.02462 0.04483 Alpha virt. eigenvalues -- 0.07266 0.08959 0.12825 0.13901 0.16117 Alpha virt. eigenvalues -- 0.16314 0.16773 0.16909 0.17801 0.18763 Alpha virt. eigenvalues -- 0.19092 0.19614 0.20356 0.20664 0.21342 Alpha virt. eigenvalues -- 0.21847 0.21958 0.22975 0.23329 0.23835 Alpha virt. eigenvalues -- 0.25096 0.25228 0.28555 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.14669 -1.11055 -1.04041 -1.00313 -0.99261 1 1 C 1S 0.05270 0.33475 -0.13729 0.11651 -0.36594 2 1PX -0.01642 0.00764 -0.08344 0.13943 0.08401 3 1PY 0.02151 0.12884 -0.02896 0.01044 -0.01318 4 1PZ 0.00501 0.00702 0.02019 -0.04130 -0.02675 5 2 C 1S 0.12380 0.38160 0.08875 -0.21450 -0.36389 6 1PX -0.03039 0.08926 -0.10356 0.09616 0.02596 7 1PY 0.01746 0.05987 0.05888 -0.07659 0.17744 8 1PZ -0.00133 -0.02561 0.02353 -0.03926 0.00636 9 3 C 1S 0.10565 0.39927 0.15991 -0.30360 0.20341 10 1PX -0.02615 0.06360 -0.13839 0.10778 0.07894 11 1PY -0.02256 -0.06795 0.02904 -0.01764 0.22040 12 1PZ -0.00098 -0.02788 0.02318 -0.03834 -0.01753 13 4 C 1S 0.04487 0.35099 -0.08501 0.00764 0.40125 14 1PX -0.01611 -0.03297 -0.09051 0.14616 -0.00690 15 1PY -0.01702 -0.12243 0.05404 -0.04943 -0.00099 16 1PZ 0.00291 0.00435 0.02557 -0.04681 0.00270 17 5 C 1S 0.03064 0.32257 -0.22386 0.26664 0.23538 18 1PX -0.01603 -0.11879 0.03074 -0.00296 -0.06214 19 1PY -0.00434 -0.04074 0.04709 -0.07951 0.11276 20 1PZ 0.00406 0.03146 -0.00648 -0.00458 0.02374 21 6 C 1S 0.03200 0.32271 -0.24205 0.31513 -0.08963 22 1PX -0.01524 -0.09797 0.02585 -0.00480 0.09605 23 1PY 0.00773 0.07253 -0.04205 0.04622 0.11838 24 1PZ 0.00465 0.03267 -0.01035 0.00355 -0.02083 25 7 H 1S 0.01737 0.09718 -0.04269 0.03701 -0.16822 26 8 H 1S 0.01324 0.10601 -0.01687 -0.01310 0.18364 27 9 H 1S 0.00704 0.09107 -0.07994 0.10617 0.09798 28 10 H 1S 0.00750 0.09188 -0.08771 0.12742 -0.03788 29 11 C 1S 0.08885 0.16659 0.27966 -0.29273 0.24136 30 1PX -0.00906 0.06955 -0.00867 -0.09753 0.07003 31 1PY -0.04151 -0.05578 -0.06066 0.04336 0.01622 32 1PZ -0.01141 -0.01712 -0.03592 -0.02693 -0.01844 33 12 H 1S 0.05233 0.05791 0.12645 -0.11851 0.07763 34 13 H 1S 0.02503 0.05976 0.10466 -0.11296 0.12554 35 14 C 1S 0.15228 0.11675 0.11264 -0.19435 -0.32505 36 1PX -0.02664 0.08963 0.03170 -0.05570 -0.11161 37 1PY 0.04838 0.03253 0.04878 -0.03339 0.00218 38 1PZ -0.02973 -0.01170 -0.00798 -0.01017 0.02185 39 15 H 1S 0.07327 0.03936 0.04866 -0.09067 -0.11704 40 16 H 1S 0.05429 0.03922 0.02683 -0.07116 -0.14951 41 17 S 1S 0.59792 -0.10677 0.03157 0.10087 -0.01712 42 1PX -0.12758 0.08900 0.26237 0.10585 -0.06748 43 1PY 0.09965 -0.00576 0.18732 0.19819 0.03287 44 1PZ 0.20350 -0.03764 -0.08062 -0.08236 -0.00469 45 1D 0 -0.01918 0.00167 -0.01944 -0.02185 0.00026 46 1D+1 -0.05522 0.01967 0.03919 0.00889 -0.01186 47 1D-1 -0.01131 0.00299 0.00256 -0.00278 0.00374 48 1D+2 0.02634 -0.00895 -0.04507 -0.03768 0.00431 49 1D-2 0.03130 -0.00517 0.02152 0.02823 0.00581 50 18 O 1S 0.52284 -0.16886 -0.40193 -0.19013 0.08615 51 1PX 0.24708 -0.06174 -0.09029 -0.03329 0.00950 52 1PY 0.04139 -0.00873 0.01504 0.02754 0.01012 53 1PZ -0.14998 0.04655 0.08035 0.01687 -0.01842 54 19 O 1S 0.30171 0.00509 0.56069 0.49554 0.04991 55 1PX -0.07419 0.04225 0.01377 -0.09749 0.02182 56 1PY -0.15637 0.01506 -0.11854 -0.13601 0.02535 57 1PZ 0.05703 0.01494 0.06586 -0.02878 0.02764 6 7 8 9 10 O O O O O Eigenvalues -- -0.90517 -0.86240 -0.78795 -0.77105 -0.72262 1 1 C 1S 0.25069 -0.20736 -0.31689 0.02148 0.13085 2 1PX 0.18732 0.08726 0.04588 0.19495 -0.20775 3 1PY -0.02231 -0.04600 0.18251 -0.06006 0.03844 4 1PZ -0.05529 -0.02939 -0.00134 -0.06714 0.05757 5 2 C 1S -0.14577 -0.12919 0.15854 -0.20505 0.13350 6 1PX 0.12225 -0.25440 -0.02883 -0.02151 0.13778 7 1PY 0.01747 -0.07426 0.33906 0.06962 -0.08562 8 1PZ -0.03189 0.07161 0.02993 -0.01009 -0.07096 9 3 C 1S 0.02483 -0.20654 0.24269 0.13171 -0.16123 10 1PX -0.17546 -0.17567 -0.11753 0.07892 -0.10945 11 1PY 0.11483 0.08207 -0.27073 0.14899 -0.10207 12 1PZ 0.05031 0.05639 0.02842 -0.00567 0.04206 13 4 C 1S -0.30440 -0.12106 -0.29598 0.09051 -0.09364 14 1PX -0.10825 0.18374 -0.07522 -0.18176 0.22621 15 1PY 0.02911 0.00284 -0.18215 0.06113 -0.04676 16 1PZ 0.03005 -0.05481 0.01570 0.05965 -0.06487 17 5 C 1S -0.17950 0.33215 0.08106 -0.20071 0.18673 18 1PX 0.06332 0.12744 0.08900 -0.05988 0.05324 19 1PY -0.20955 -0.08983 -0.23049 -0.06838 0.13452 20 1PZ -0.03040 -0.04264 -0.03694 0.01384 -0.00715 21 6 C 1S 0.32853 0.21860 0.13200 0.15357 -0.21088 22 1PX -0.05750 0.18061 0.15360 -0.02515 -0.07995 23 1PY -0.14413 0.12463 0.16160 -0.15506 0.12861 24 1PZ 0.00779 -0.04508 -0.03362 -0.00419 0.02926 25 7 H 1S 0.10993 -0.07111 -0.25453 0.02901 0.05272 26 8 H 1S -0.12744 -0.03639 -0.24873 0.06206 -0.05257 27 9 H 1S -0.08734 0.20145 0.03845 -0.13924 0.14611 28 10 H 1S 0.17014 0.14084 0.07517 0.11400 -0.18636 29 11 C 1S 0.42030 0.24433 -0.13412 -0.05866 0.19797 30 1PX -0.01476 -0.07926 0.05662 0.14985 -0.11378 31 1PY 0.03282 0.03491 -0.17642 -0.03658 0.07363 32 1PZ 0.01406 0.05218 0.00244 0.03721 0.14044 33 12 H 1S 0.19596 0.16443 -0.06642 -0.05782 0.19105 34 13 H 1S 0.20488 0.11909 -0.16340 -0.04927 0.10904 35 14 C 1S -0.29095 0.39514 -0.15010 0.05647 -0.26307 36 1PX -0.03015 -0.06208 0.03321 -0.17772 0.06859 37 1PY -0.00047 -0.01628 0.15148 0.00521 0.08403 38 1PZ 0.00664 0.04080 -0.01434 -0.02973 -0.12396 39 15 H 1S -0.11988 0.21630 -0.06822 0.04918 -0.19052 40 16 H 1S -0.13147 0.19218 -0.15916 0.04131 -0.16689 41 17 S 1S -0.09455 0.03957 0.04355 0.43341 0.29941 42 1PX -0.08421 0.08618 0.00531 0.12154 0.00914 43 1PY 0.01147 -0.09574 0.03043 -0.02384 0.04065 44 1PZ 0.00738 0.06690 -0.01963 -0.02025 -0.04264 45 1D 0 0.00404 0.00919 -0.00318 -0.00305 -0.00549 46 1D+1 -0.01231 0.01965 -0.00153 0.01764 0.00100 47 1D-1 0.00886 -0.00015 0.00040 -0.00784 0.00941 48 1D+2 0.01158 0.00346 0.00047 -0.01802 -0.00465 49 1D-2 0.00109 -0.01535 0.00668 0.00258 0.00584 50 18 O 1S 0.13017 -0.10381 -0.02270 -0.41606 -0.26759 51 1PX -0.00658 0.02170 0.00533 0.13989 0.11200 52 1PY 0.00789 -0.02474 0.01165 0.00102 0.03725 53 1PZ -0.00927 0.02775 -0.01307 -0.07016 -0.09864 54 19 O 1S 0.03734 -0.12358 -0.07776 -0.35263 -0.27487 55 1PX 0.07275 0.06432 -0.02464 -0.11333 -0.08193 56 1PY 0.08647 0.02808 -0.07775 -0.24854 -0.15368 57 1PZ 0.07765 0.07291 -0.02758 -0.04972 0.05331 11 12 13 14 15 O O O O O Eigenvalues -- -0.64061 -0.61194 -0.59150 -0.58456 -0.55117 1 1 C 1S 0.05140 0.04403 0.15290 -0.09201 0.01370 2 1PX -0.08325 0.28558 0.02645 0.02734 -0.04672 3 1PY -0.28345 -0.07923 -0.19196 0.14383 -0.11477 4 1PZ 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1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.45671 52 1PY 0.00000 1.69070 53 1PZ 0.00000 0.00000 1.66358 54 19 O 1S 0.00000 0.00000 0.00000 1.90697 55 1PX 0.00000 0.00000 0.00000 0.00000 1.63552 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.50745 57 1PZ 0.00000 1.57651 Gross orbital populations: 1 1 1 C 1S 1.11106 2 1PX 0.99621 3 1PY 1.08089 4 1PZ 1.06188 5 2 C 1S 1.08379 6 1PX 0.92267 7 1PY 0.92846 8 1PZ 0.88371 9 3 C 1S 1.08977 10 1PX 0.98109 11 1PY 0.99096 12 1PZ 1.11583 13 4 C 1S 1.10662 14 1PX 0.96279 15 1PY 1.05596 16 1PZ 0.94478 17 5 C 1S 1.10465 18 1PX 1.05990 19 1PY 0.99496 20 1PZ 1.05255 21 6 C 1S 1.10708 22 1PX 1.01541 23 1PY 0.99786 24 1PZ 0.94223 25 7 H 1S 0.83939 26 8 H 1S 0.85658 27 9 H 1S 0.84476 28 10 H 1S 0.85709 29 11 C 1S 1.14751 30 1PX 0.88675 31 1PY 1.04667 32 1PZ 0.86088 33 12 H 1S 0.85605 34 13 H 1S 0.85228 35 14 C 1S 1.13992 36 1PX 1.08796 37 1PY 1.18047 38 1PZ 1.18725 39 15 H 1S 0.81221 40 16 H 1S 0.82652 41 17 S 1S 1.85422 42 1PX 0.76874 43 1PY 0.79886 44 1PZ 0.99868 45 1D 0 0.07141 46 1D+1 0.07506 47 1D-1 0.03351 48 1D+2 0.07495 49 1D-2 0.13178 50 18 O 1S 1.88194 51 1PX 1.45671 52 1PY 1.69070 53 1PZ 1.66358 54 19 O 1S 1.90697 55 1PX 1.63552 56 1PY 1.50745 57 1PZ 1.57651 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.250037 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.818632 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.177653 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.070147 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.212057 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.062583 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 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 0.839392 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856581 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844762 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857088 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.941808 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856048 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 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 H 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 0.852279 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.595602 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.812214 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.826519 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.807209 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.692935 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 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.626453 Mulliken charges: 1 1 C -0.250037 2 C 0.181368 3 C -0.177653 4 C -0.070147 5 C -0.212057 6 C -0.062583 7 H 0.160608 8 H 0.143419 9 H 0.155238 10 H 0.142912 11 C 0.058192 12 H 0.143952 13 H 0.147721 14 C -0.595602 15 H 0.187786 16 H 0.173481 17 S 1.192791 18 O -0.692935 19 O -0.626453 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.089429 2 C 0.181368 3 C -0.177653 4 C 0.073272 5 C -0.056819 6 C 0.080329 11 C 0.349865 14 C -0.234336 17 S 1.192791 18 O -0.692935 19 O -0.626453 APT charges: 1 1 C -0.250037 2 C 0.181368 3 C -0.177653 4 C -0.070147 5 C -0.212057 6 C -0.062583 7 H 0.160608 8 H 0.143419 9 H 0.155238 10 H 0.142912 11 C 0.058192 12 H 0.143952 13 H 0.147721 14 C -0.595602 15 H 0.187786 16 H 0.173481 17 S 1.192791 18 O -0.692935 19 O -0.626453 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.089429 2 C 0.181368 3 C -0.177653 4 C 0.073272 5 C -0.056819 6 C 0.080329 11 C 0.349865 14 C -0.234336 17 S 1.192791 18 O -0.692935 19 O -0.626453 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.1029 Y= 0.2950 Z= -0.2877 Tot= 4.1236 N-N= 3.384492034026D+02 E-N=-6.055083412520D+02 KE=-3.421015633219D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.146686 -0.904233 2 O -1.110554 -1.097806 3 O -1.040408 -0.909273 4 O -1.003129 -0.924052 5 O -0.992611 -0.998335 6 O -0.905167 -0.899054 7 O -0.862405 -0.863141 8 O -0.787948 -0.778433 9 O -0.771047 -0.674563 10 O -0.722622 -0.687567 11 O -0.640607 -0.621261 12 O -0.611944 -0.568044 13 O -0.591500 -0.558831 14 O -0.584561 -0.529001 15 O -0.551169 -0.466162 16 O -0.536343 -0.502999 17 O -0.530797 -0.484906 18 O -0.521243 -0.486446 19 O -0.516044 -0.474912 20 O -0.494468 -0.400616 21 O -0.477330 -0.451411 22 O -0.465251 -0.434253 23 O -0.451117 -0.347588 24 O -0.449322 -0.431937 25 O -0.416102 -0.262133 26 O -0.397410 -0.321153 27 O -0.370800 -0.376242 28 O -0.355423 -0.354339 29 O -0.313747 -0.296385 30 V -0.030688 -0.261856 31 V -0.011038 -0.236561 32 V 0.012212 -0.249394 33 V 0.024619 -0.173700 34 V 0.044833 -0.123352 35 V 0.072659 -0.113473 36 V 0.089588 -0.211095 37 V 0.128247 -0.204068 38 V 0.139008 -0.205140 39 V 0.161173 -0.248839 40 V 0.163144 -0.206427 41 V 0.167730 -0.186040 42 V 0.169091 -0.207846 43 V 0.178008 -0.205772 44 V 0.187628 -0.244076 45 V 0.190924 -0.240823 46 V 0.196138 -0.243415 47 V 0.203557 -0.245769 48 V 0.206645 -0.251185 49 V 0.213421 -0.223916 50 V 0.218468 -0.214106 51 V 0.219577 -0.222677 52 V 0.229748 -0.085949 53 V 0.233293 -0.252642 54 V 0.238354 -0.116555 55 V 0.250959 -0.111513 56 V 0.252283 -0.106832 57 V 0.285550 -0.027737 Total kinetic energy from orbitals=-3.421015633219D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 131.654 8.301 102.555 -5.985 -1.446 39.972 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 0.000029515 -0.000014344 -0.000007818 2 6 0.000016683 0.000060496 -0.000011006 3 6 -0.000010139 0.000007810 0.000014273 4 6 0.000015356 0.000012703 0.000000287 5 6 -0.000020453 0.000003928 -0.000000655 6 6 -0.000009667 -0.000002853 0.000004549 7 1 -0.000000091 0.000000556 -0.000004873 8 1 -0.000002741 -0.000009986 -0.000007307 9 1 -0.000003289 -0.000001222 0.000006035 10 1 -0.000003663 0.000003246 0.000003569 11 6 -0.041018024 -0.017178641 -0.048413315 12 1 0.000001166 -0.000014617 -0.000008994 13 1 0.000008890 0.000007217 -0.000015116 14 6 -0.024586734 0.016737000 -0.022162801 15 1 -0.000006586 0.000019832 0.000005650 16 1 -0.000002988 -0.000003636 -0.000012416 17 16 0.024544437 -0.016780824 0.022206814 18 8 0.000010992 -0.000008994 -0.000016014 19 8 0.041037335 0.017162328 0.048419138 ------------------------------------------------------------------- Cartesian Forces: Max 0.048419138 RMS 0.014140557 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 0.100561907 RMS 0.023702029 Search for a saddle point. Step number 1 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03251 0.00553 0.01110 0.01243 0.01262 Eigenvalues --- 0.01749 0.02082 0.02275 0.02628 0.02775 Eigenvalues --- 0.02861 0.02983 0.03635 0.04221 0.05535 Eigenvalues --- 0.06840 0.07463 0.08875 0.09514 0.09850 Eigenvalues --- 0.10947 0.11034 0.11142 0.11564 0.13031 Eigenvalues --- 0.15021 0.15384 0.15713 0.16657 0.18648 Eigenvalues --- 0.23207 0.25421 0.25655 0.26095 0.26336 Eigenvalues --- 0.26522 0.26987 0.27579 0.27861 0.28104 Eigenvalues --- 0.38425 0.38564 0.45132 0.47071 0.50358 Eigenvalues --- 0.51501 0.56245 0.65299 0.70543 0.87503 Eigenvalues --- 2.43266 Eigenvectors required to have negative eigenvalues: R15 R19 D24 D13 D21 1 -0.76041 0.26186 0.22772 -0.22574 0.20075 D15 A28 A23 D22 A21 1 -0.19578 -0.14819 0.14769 -0.13201 0.12308 RFO step: Lambda0=5.324091679D-02 Lambda=-3.58268696D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.497 Iteration 1 RMS(Cart)= 0.07026588 RMS(Int)= 0.00347370 Iteration 2 RMS(Cart)= 0.00649541 RMS(Int)= 0.00170467 Iteration 3 RMS(Cart)= 0.00001487 RMS(Int)= 0.00170464 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00170464 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68594 -0.00217 0.00000 0.02154 0.02158 2.70752 R2 2.61227 0.00441 0.00000 -0.01766 -0.01770 2.59457 R3 2.05765 0.00000 0.00000 0.00099 0.00099 2.05864 R4 2.67389 -0.01951 0.00000 0.00409 0.00419 2.67808 R5 2.73505 0.01100 0.00000 -0.02110 -0.02110 2.71395 R6 2.68032 -0.00444 0.00000 0.02631 0.02636 2.70668 R7 2.74165 -0.02496 0.00000 -0.03439 -0.03439 2.70726 R8 2.61238 0.00238 0.00000 -0.01861 -0.01865 2.59373 R9 2.06010 -0.00001 0.00000 0.00130 0.00130 2.06139 R10 2.66996 0.00678 0.00000 0.01781 0.01771 2.68768 R11 2.05610 0.00000 0.00000 -0.00030 -0.00030 2.05580 R12 2.06022 -0.00001 0.00000 0.00021 0.00021 2.06044 R13 2.05563 -0.00001 0.00000 -0.01076 -0.01076 2.04486 R14 2.05629 0.00001 0.00000 -0.00746 -0.00746 2.04883 R15 3.42040 -0.09303 0.00000 0.20075 0.20075 3.62115 R16 2.06397 0.00001 0.00000 0.00151 0.00151 2.06549 R17 2.05542 0.00001 0.00000 0.00193 0.00193 2.05736 R18 2.75013 -0.00002 0.00000 -0.00181 -0.00181 2.74832 R19 2.97120 0.00596 0.00000 -0.09206 -0.09206 2.87914 A1 2.10746 -0.00679 0.00000 0.00764 0.00769 2.11515 A2 2.07554 0.00333 0.00000 -0.01346 -0.01349 2.06205 A3 2.10008 0.00350 0.00000 0.00578 0.00575 2.10583 A4 2.07084 0.00096 0.00000 -0.00164 -0.00166 2.06918 A5 2.10484 0.02740 0.00000 -0.01977 -0.02008 2.08476 A6 2.10630 -0.02887 0.00000 0.01960 0.01925 2.12554 A7 2.08967 0.01512 0.00000 -0.01453 -0.01456 2.07511 A8 2.09283 -0.06757 0.00000 0.02808 0.02762 2.12045 A9 2.09697 0.05181 0.00000 -0.01706 -0.01739 2.07958 A10 2.10515 -0.01149 0.00000 0.01246 0.01251 2.11767 A11 2.07917 0.00573 0.00000 -0.01551 -0.01554 2.06363 A12 2.09883 0.00573 0.00000 0.00301 0.00298 2.10181 A13 2.09093 0.00000 0.00000 -0.00183 -0.00191 2.08902 A14 2.10619 0.00001 0.00000 0.00949 0.00953 2.11572 A15 2.08603 -0.00001 0.00000 -0.00767 -0.00764 2.07840 A16 2.10170 0.00205 0.00000 -0.00257 -0.00265 2.09905 A17 2.10073 -0.00103 0.00000 0.00984 0.00988 2.11061 A18 2.08074 -0.00103 0.00000 -0.00728 -0.00724 2.07350 A19 2.09507 -0.00270 0.00000 0.04744 0.03712 2.13219 A20 2.07803 0.02093 0.00000 -0.00070 -0.00800 2.07003 A21 1.74894 -0.08805 0.00000 -0.10706 -0.10668 1.64226 A22 2.00111 -0.00467 0.00000 0.05668 0.04989 2.05100 A23 1.71161 0.00762 0.00000 -0.09435 -0.09257 1.61903 A24 1.68782 0.05751 0.00000 -0.00654 -0.00727 1.68055 A25 2.03253 -0.00001 0.00000 0.02101 0.02050 2.05303 A26 2.04165 0.00001 0.00000 0.01040 0.00989 2.05154 A27 1.90040 0.00001 0.00000 0.01391 0.01322 1.91362 A28 2.03753 0.00003 0.00000 0.06067 0.06067 2.09820 A29 2.05023 -0.10056 0.00000 0.05248 0.05248 2.10272 D1 0.02631 -0.00218 0.00000 0.00551 0.00535 0.03166 D2 3.11554 -0.01407 0.00000 -0.03313 -0.03290 3.08264 D3 -3.13053 0.00116 0.00000 0.00213 0.00202 -3.12852 D4 -0.04130 -0.01073 0.00000 -0.03652 -0.03623 -0.07753 D5 -0.02205 -0.00331 0.00000 -0.01156 -0.01141 -0.03346 D6 3.12198 0.00068 0.00000 -0.00735 -0.00727 3.11471 D7 3.13501 -0.00670 0.00000 -0.00795 -0.00783 3.12718 D8 -0.00414 -0.00271 0.00000 -0.00374 -0.00369 -0.00783 D9 -0.00263 0.00832 0.00000 0.00818 0.00806 0.00543 D10 3.04668 0.00324 0.00000 -0.03627 -0.03680 3.00989 D11 -3.09181 0.01847 0.00000 0.04808 0.04848 -3.04334 D12 -0.04250 0.01339 0.00000 0.00363 0.00362 -0.03888 D13 2.17501 0.00561 0.00000 0.14517 0.14542 2.32043 D14 -0.11524 0.00559 0.00000 0.08834 0.08818 -0.02706 D15 -1.02001 -0.00558 0.00000 0.10506 0.10522 -0.91479 D16 2.97292 -0.00560 0.00000 0.04823 0.04797 3.02090 D17 -0.02569 -0.00911 0.00000 -0.01627 -0.01604 -0.04173 D18 3.12348 -0.00587 0.00000 -0.01057 -0.01033 3.11315 D19 -3.07478 0.00237 0.00000 0.02587 0.02533 -3.04945 D20 0.07439 0.00561 0.00000 0.03157 0.03104 0.10543 D21 0.82502 -0.00067 0.00000 -0.11867 -0.12020 0.70482 D22 -2.82678 0.02753 0.00000 0.12220 0.12284 -2.70394 D23 -1.01796 0.04835 0.00000 0.04830 0.04968 -0.96828 D24 -2.40924 -0.00776 0.00000 -0.16316 -0.16501 -2.57425 D25 0.22214 0.02044 0.00000 0.07771 0.07803 0.30017 D26 2.03096 0.04126 0.00000 0.00381 0.00487 2.03583 D27 0.03042 0.00342 0.00000 0.01052 0.01038 0.04080 D28 -3.11995 0.00285 0.00000 0.00900 0.00898 -3.11098 D29 -3.11884 0.00014 0.00000 0.00468 0.00447 -3.11437 D30 0.01397 -0.00042 0.00000 0.00316 0.00307 0.01705 D31 -0.00658 0.00264 0.00000 0.00355 0.00358 -0.00300 D32 3.13260 -0.00130 0.00000 -0.00058 -0.00045 3.13215 D33 -3.13950 0.00320 0.00000 0.00497 0.00487 -3.13463 D34 -0.00031 -0.00075 0.00000 0.00083 0.00083 0.00052 D35 1.21477 -0.02627 0.00000 -0.00168 0.00168 1.21645 D36 -0.92556 -0.00077 0.00000 0.00738 0.00338 -0.92218 D37 -2.95295 -0.00989 0.00000 -0.03065 -0.03002 -2.98297 D38 1.44592 0.00001 0.00000 0.00159 0.00159 1.44750 Item Value Threshold Converged? Maximum Force 0.100562 0.000450 NO RMS Force 0.023702 0.000300 NO Maximum Displacement 0.264769 0.001800 NO RMS Displacement 0.072844 0.001200 NO Predicted change in Energy= 9.699864D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.187894 0.857971 -0.010989 2 6 0 -0.872551 1.711426 0.436072 3 6 0 -0.644415 3.109452 0.479374 4 6 0 0.631276 3.615560 0.069505 5 6 0 1.643762 2.772281 -0.314712 6 6 0 1.414423 1.369255 -0.356395 7 1 0 0.001212 -0.214460 -0.053466 8 1 0 0.786210 4.695278 0.081409 9 1 0 2.620904 3.157043 -0.598685 10 1 0 2.226174 0.713426 -0.672280 11 6 0 -1.703393 4.032169 0.761441 12 1 0 -2.455435 3.833520 1.513705 13 1 0 -1.616466 5.049392 0.396504 14 6 0 -2.162388 1.146338 0.718134 15 1 0 -2.648738 1.435034 1.653434 16 1 0 -2.290859 0.077853 0.553463 17 16 0 -3.462514 2.014857 -0.576720 18 8 0 -4.700390 1.824903 0.162674 19 8 0 -2.821898 3.394818 -0.657952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.432757 0.000000 3 C 2.449971 1.417179 0.000000 4 C 2.794166 2.453894 1.432315 0.000000 5 C 2.424125 2.832123 2.445406 1.372541 0.000000 6 C 1.372985 2.444449 2.822341 2.416733 1.422258 7 H 1.089386 2.170748 3.427702 3.883446 3.418602 8 H 3.884770 3.432294 2.172535 1.090842 2.142480 9 H 3.398625 3.919790 3.439009 2.148333 1.087882 10 H 2.147739 3.438974 3.912484 3.393571 2.169319 11 C 3.774804 2.486365 1.432621 2.470429 3.734818 12 H 4.262132 2.858338 2.207693 3.414822 4.612239 13 H 4.581460 3.420086 2.171432 2.686103 4.039820 14 C 2.477620 1.436163 2.493003 3.784486 4.265822 15 H 3.339129 2.170991 2.863459 4.245234 4.907889 16 H 2.659211 2.166550 3.450631 4.613942 4.847155 17 S 3.870906 2.797450 3.202367 4.442857 5.168791 18 O 4.986024 3.839268 4.266298 5.625105 6.432238 19 O 3.989110 2.798330 2.473131 3.535864 4.521890 6 7 8 9 10 6 C 0.000000 7 H 2.144080 0.000000 8 H 3.413027 4.973926 0.000000 9 H 2.170366 4.304309 2.488935 0.000000 10 H 1.090337 2.488846 4.300778 2.476387 0.000000 11 C 4.249876 4.647968 2.664635 4.616853 5.339579 12 H 4.954359 4.987713 3.647240 5.539768 6.035808 13 H 4.826651 5.525169 2.448986 4.746229 5.891416 14 C 3.741374 2.669889 4.657749 5.353207 4.623866 15 H 4.533542 3.557608 4.989921 5.983851 5.449259 16 H 4.027986 2.389017 5.568824 5.910521 4.723344 17 S 4.924415 4.152234 5.066503 6.189753 5.836439 18 O 6.153697 5.129404 6.192612 7.480348 7.064688 19 O 4.705344 4.621931 3.905931 5.448316 5.716039 11 12 13 14 15 11 C 0.000000 12 H 1.082095 0.000000 13 H 1.084194 1.852121 0.000000 14 C 2.922426 2.817757 3.954150 0.000000 15 H 2.904210 2.410316 3.963463 1.093008 0.000000 16 H 4.003122 3.879972 5.019526 1.088707 1.783242 17 S 2.992446 2.948156 3.682861 2.030099 2.443771 18 O 3.769952 3.301461 4.467952 2.685227 2.565861 19 O 1.916232 2.245628 2.302728 2.717393 3.035332 16 17 18 19 16 H 0.000000 17 S 2.530232 0.000000 18 O 3.001790 1.454347 0.000000 19 O 3.570964 1.523575 2.582013 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 1.590147 -1.521018 0.042563 2 6 0 0.561749 -0.613021 0.455761 3 6 0 0.838654 0.776752 0.439893 4 6 0 2.129711 1.220318 0.006364 5 6 0 3.110763 0.326790 -0.344367 6 6 0 2.832487 -1.067867 -0.326669 7 1 0 1.366028 -2.587097 0.045509 8 1 0 2.322244 2.293505 -0.027365 9 1 0 4.099683 0.664904 -0.646369 10 1 0 3.619715 -1.764342 -0.616551 11 6 0 -0.186465 1.746954 0.685334 12 1 0 -0.942221 1.606389 1.446914 13 1 0 -0.065454 2.744353 0.277868 14 6 0 -0.745969 -1.120331 0.764101 15 1 0 -1.218532 -0.775916 1.687534 16 1 0 -0.912222 -2.189619 0.644668 17 16 0 -2.019744 -0.261782 -0.563186 18 8 0 -3.260779 -0.377201 0.186236 19 8 0 -1.331698 1.090310 -0.703624 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2592926 0.6916537 0.5845601 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 339.7033321882 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: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Actual_exo_diels\exo_TS_jh6215_new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999717 0.020754 0.002149 0.011420 Ang= 2.73 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) = -0.175451856854E-01 A.U. after 18 cycles NFock= 17 Conv=0.41D-08 -V/T= 0.9995 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 -0.002167192 -0.000113456 0.001751430 2 6 0.005470735 -0.001844157 0.000745134 3 6 0.005619482 0.000504474 0.000820349 4 6 -0.001679346 0.001627986 0.001581968 5 6 0.000616317 -0.001937421 -0.000355905 6 6 0.001541672 0.001544997 -0.000540874 7 1 0.000304157 -0.000062167 -0.000045551 8 1 0.000192590 -0.000043579 -0.000007954 9 1 -0.000036338 0.000205361 -0.000060017 10 1 -0.000182703 -0.000111975 -0.000006503 11 6 -0.031758700 -0.025515073 -0.045996403 12 1 0.000772188 0.001578441 0.002106524 13 1 -0.001222452 0.002048380 0.002937431 14 6 -0.017009732 0.010628120 -0.014655536 15 1 0.002000358 -0.001731156 0.003744332 16 1 0.001353088 -0.001839067 0.002399671 17 16 0.008743419 -0.015050293 0.009350995 18 8 -0.001618388 0.001029406 0.000215302 19 8 0.029060847 0.029081180 0.036015606 ------------------------------------------------------------------- Cartesian Forces: Max 0.045996403 RMS 0.011787143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059894312 RMS 0.010078076 Search for a saddle point. Step number 2 out of a maximum of 96 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 --- -0.05068 0.00508 0.01148 0.01249 0.01283 Eigenvalues --- 0.01904 0.02084 0.02357 0.02622 0.02828 Eigenvalues --- 0.02876 0.02983 0.03757 0.04258 0.05571 Eigenvalues --- 0.06801 0.07469 0.09099 0.09615 0.09884 Eigenvalues --- 0.10947 0.11032 0.11142 0.11561 0.13057 Eigenvalues --- 0.15012 0.15386 0.15712 0.16673 0.18788 Eigenvalues --- 0.23206 0.25424 0.25651 0.26094 0.26335 Eigenvalues --- 0.26522 0.26991 0.27578 0.27859 0.28104 Eigenvalues --- 0.38415 0.38564 0.45126 0.47087 0.50357 Eigenvalues --- 0.51495 0.56243 0.65289 0.70559 0.87590 Eigenvalues --- 2.45050 Eigenvectors required to have negative eigenvalues: R15 D24 D13 R19 D21 1 0.74597 -0.25987 0.25075 -0.24864 -0.23799 D15 A23 A28 R7 R5 1 0.22467 -0.17169 0.15055 -0.12647 -0.10100 RFO step: Lambda0=3.387512165D-02 Lambda=-1.46119574D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.762 Iteration 1 RMS(Cart)= 0.09350175 RMS(Int)= 0.01153733 Iteration 2 RMS(Cart)= 0.01771604 RMS(Int)= 0.00135807 Iteration 3 RMS(Cart)= 0.00024472 RMS(Int)= 0.00133784 Iteration 4 RMS(Cart)= 0.00000042 RMS(Int)= 0.00133784 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70752 -0.00202 0.00000 0.02514 0.02523 2.73274 R2 2.59457 0.00323 0.00000 -0.01956 -0.01971 2.57485 R3 2.05864 0.00001 0.00000 0.00027 0.00027 2.05891 R4 2.67808 -0.00674 0.00000 0.01600 0.01626 2.69434 R5 2.71395 0.00782 0.00000 -0.03862 -0.03862 2.67533 R6 2.70668 -0.00254 0.00000 0.02818 0.02834 2.73502 R7 2.70726 -0.00643 0.00000 -0.05982 -0.05982 2.64745 R8 2.59373 0.00222 0.00000 -0.02074 -0.02084 2.57288 R9 2.06139 -0.00002 0.00000 0.00084 0.00084 2.06223 R10 2.68768 0.00196 0.00000 0.02369 0.02343 2.71111 R11 2.05580 0.00006 0.00000 -0.00052 -0.00052 2.05528 R12 2.06044 -0.00007 0.00000 0.00034 0.00034 2.06078 R13 2.04486 0.00064 0.00000 0.00288 0.00288 2.04775 R14 2.04883 0.00084 0.00000 -0.00313 -0.00313 2.04570 R15 3.62115 -0.05989 0.00000 0.18874 0.18874 3.80989 R16 2.06549 0.00186 0.00000 0.00059 0.00059 2.06608 R17 2.05736 0.00128 0.00000 -0.00592 -0.00592 2.05144 R18 2.74832 0.00135 0.00000 -0.01289 -0.01289 2.73542 R19 2.87914 0.01021 0.00000 -0.07432 -0.07432 2.80482 A1 2.11515 -0.00291 0.00000 0.00387 0.00405 2.11920 A2 2.06205 0.00175 0.00000 -0.01317 -0.01328 2.04878 A3 2.10583 0.00118 0.00000 0.00913 0.00901 2.11484 A4 2.06918 0.00055 0.00000 -0.00391 -0.00392 2.06526 A5 2.08476 0.01134 0.00000 -0.00138 -0.00231 2.08245 A6 2.12554 -0.01218 0.00000 -0.00007 -0.00107 2.12447 A7 2.07511 0.00616 0.00000 -0.01012 -0.01053 2.06458 A8 2.12045 -0.02583 0.00000 -0.01221 -0.01360 2.10685 A9 2.07958 0.01936 0.00000 0.01179 0.01013 2.08971 A10 2.11767 -0.00490 0.00000 0.00713 0.00746 2.12513 A11 2.06363 0.00264 0.00000 -0.01672 -0.01689 2.04674 A12 2.10181 0.00225 0.00000 0.00953 0.00937 2.11118 A13 2.08902 0.00014 0.00000 0.00030 0.00019 2.08921 A14 2.11572 -0.00026 0.00000 0.01056 0.01061 2.12633 A15 2.07840 0.00012 0.00000 -0.01091 -0.01086 2.06754 A16 2.09905 0.00089 0.00000 0.00182 0.00167 2.10072 A17 2.11061 -0.00065 0.00000 0.00948 0.00956 2.12017 A18 2.07350 -0.00025 0.00000 -0.01132 -0.01124 2.06226 A19 2.13219 -0.00373 0.00000 0.02143 0.01478 2.14696 A20 2.07003 0.00788 0.00000 0.05049 0.04583 2.11586 A21 1.64226 -0.02600 0.00000 -0.00069 0.00006 1.64232 A22 2.05100 -0.00281 0.00000 -0.02498 -0.03232 2.01868 A23 1.61903 0.00248 0.00000 -0.15803 -0.15739 1.46165 A24 1.68055 0.01919 0.00000 -0.02074 -0.02023 1.66032 A25 2.05303 -0.00306 0.00000 0.02819 0.02641 2.07945 A26 2.05154 -0.00159 0.00000 0.03266 0.03088 2.08242 A27 1.91362 -0.00023 0.00000 0.01360 0.01139 1.92501 A28 2.09820 -0.00293 0.00000 0.06548 0.06548 2.16368 A29 2.10272 -0.03846 0.00000 0.00049 0.00049 2.10321 D1 0.03166 -0.00069 0.00000 0.01483 0.01492 0.04658 D2 3.08264 -0.00489 0.00000 -0.05072 -0.05049 3.03215 D3 -3.12852 0.00043 0.00000 0.00456 0.00461 -3.12390 D4 -0.07753 -0.00377 0.00000 -0.06099 -0.06080 -0.13833 D5 -0.03346 -0.00109 0.00000 -0.01349 -0.01354 -0.04700 D6 3.11471 0.00027 0.00000 -0.01136 -0.01143 3.10329 D7 3.12718 -0.00224 0.00000 -0.00273 -0.00261 3.12457 D8 -0.00783 -0.00088 0.00000 -0.00060 -0.00049 -0.00832 D9 0.00543 0.00274 0.00000 -0.00160 -0.00173 0.00369 D10 3.00989 0.00169 0.00000 -0.08994 -0.08925 2.92064 D11 -3.04334 0.00574 0.00000 0.06564 0.06540 -2.97793 D12 -0.03888 0.00470 0.00000 -0.02270 -0.02211 -0.06099 D13 2.32043 -0.00175 0.00000 0.28030 0.28084 2.60127 D14 -0.02706 0.00445 0.00000 0.18162 0.18101 0.15395 D15 -0.91479 -0.00535 0.00000 0.21235 0.21297 -0.70182 D16 3.02090 0.00084 0.00000 0.11368 0.11314 3.13404 D17 -0.04173 -0.00305 0.00000 -0.01358 -0.01353 -0.05525 D18 3.11315 -0.00215 0.00000 -0.00878 -0.00886 3.10429 D19 -3.04945 0.00156 0.00000 0.07452 0.07498 -2.97447 D20 0.10543 0.00245 0.00000 0.07933 0.07965 0.18508 D21 0.70482 0.00181 0.00000 -0.20308 -0.20347 0.50135 D22 -2.70394 0.00731 0.00000 -0.00164 -0.00133 -2.70527 D23 -0.96828 0.01600 0.00000 -0.01765 -0.01738 -0.98566 D24 -2.57425 -0.00027 0.00000 -0.29332 -0.29385 -2.86810 D25 0.30017 0.00524 0.00000 -0.09189 -0.09171 0.20847 D26 2.03583 0.01393 0.00000 -0.10789 -0.10775 1.92808 D27 0.04080 0.00115 0.00000 0.01562 0.01573 0.05653 D28 -3.11098 0.00084 0.00000 0.01025 0.01024 -3.10074 D29 -3.11437 0.00024 0.00000 0.01051 0.01069 -3.10368 D30 0.01705 -0.00007 0.00000 0.00514 0.00520 0.02224 D31 -0.00300 0.00082 0.00000 -0.00187 -0.00193 -0.00492 D32 3.13215 -0.00052 0.00000 -0.00388 -0.00389 3.12826 D33 -3.13463 0.00113 0.00000 0.00326 0.00326 -3.13137 D34 0.00052 -0.00020 0.00000 0.00125 0.00129 0.00181 D35 1.21645 -0.00871 0.00000 -0.01328 -0.01132 1.20512 D36 -0.92218 -0.00257 0.00000 -0.01652 -0.01587 -0.93804 D37 -2.98297 -0.00228 0.00000 0.03493 0.03232 -2.95064 D38 1.44750 0.00207 0.00000 0.08565 0.08565 1.53315 Item Value Threshold Converged? Maximum Force 0.059894 0.000450 NO RMS Force 0.010078 0.000300 NO Maximum Displacement 0.448853 0.001800 NO RMS Displacement 0.103740 0.001200 NO Predicted change in Energy= 1.144704D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.180508 0.861116 -0.007582 2 6 0 -0.852633 1.715306 0.534821 3 6 0 -0.611506 3.119600 0.586548 4 6 0 0.653219 3.617236 0.089016 5 6 0 1.626637 2.778167 -0.360578 6 6 0 1.379935 1.365799 -0.411591 7 1 0 -0.026622 -0.207472 -0.055448 8 1 0 0.805957 4.697683 0.103463 9 1 0 2.591419 3.148391 -0.699718 10 1 0 2.172565 0.718178 -0.787822 11 6 0 -1.655835 4.015729 0.849305 12 1 0 -2.523501 3.753423 1.443096 13 1 0 -1.611162 5.043797 0.513196 14 6 0 -2.127675 1.168076 0.816037 15 1 0 -2.716256 1.584385 1.637992 16 1 0 -2.269324 0.093342 0.758103 17 16 0 -3.401296 2.020575 -0.660127 18 8 0 -4.693091 1.730673 -0.074849 19 8 0 -2.788533 3.372115 -0.689347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.446106 0.000000 3 C 2.465974 1.425784 0.000000 4 C 2.798032 2.466510 1.447311 0.000000 5 C 2.427134 2.842216 2.454161 1.361512 0.000000 6 C 1.362554 2.449941 2.835125 2.418200 1.434659 7 H 1.089529 2.174347 3.438554 3.887344 3.426428 8 H 3.888799 3.439704 2.175527 1.091285 2.138549 9 H 3.394580 3.929290 3.451672 2.144420 1.087606 10 H 2.144178 3.448982 3.925146 3.388479 2.173506 11 C 3.749399 2.456823 1.400968 2.463447 3.710795 12 H 4.216820 2.787595 2.188865 3.455956 4.629040 13 H 4.579968 3.413896 2.169614 2.709691 4.047209 14 C 2.469875 1.415724 2.481911 3.776284 4.251079 15 H 3.409146 2.169613 2.809341 4.229087 4.927486 16 H 2.679072 2.165094 3.454856 4.626745 4.861917 17 S 3.820926 2.831390 3.247304 4.421497 5.093504 18 O 4.951022 3.888579 4.361869 5.671773 6.412319 19 O 3.947800 2.826891 2.535964 3.537172 4.467055 6 7 8 9 10 6 C 0.000000 7 H 2.140192 0.000000 8 H 3.419968 4.977849 0.000000 9 H 2.174476 4.304769 2.496654 0.000000 10 H 1.090516 2.495922 4.300984 2.467617 0.000000 11 C 4.222308 4.616095 2.661158 4.603360 5.311372 12 H 4.937350 4.916170 3.711002 5.578542 6.020195 13 H 4.830068 5.514522 2.475912 4.767118 5.892386 14 C 3.721491 2.658203 4.644576 5.337510 4.611599 15 H 4.585559 3.648647 4.945037 6.006865 5.525891 16 H 4.037874 2.404593 5.575469 5.923292 4.744543 17 S 4.832253 4.088796 5.044894 6.098047 5.725423 18 O 6.093289 5.052991 6.250958 7.447448 6.976440 19 O 4.634498 4.565460 3.912292 5.384612 5.627217 11 12 13 14 15 11 C 0.000000 12 H 1.083622 0.000000 13 H 1.082538 1.833614 0.000000 14 C 2.886670 2.689592 3.921698 0.000000 15 H 2.767301 2.186291 3.801833 1.093321 0.000000 16 H 3.971121 3.732294 5.000016 1.085575 1.788061 17 S 3.050517 2.863012 3.704206 2.127892 2.437394 18 O 3.911581 3.332086 4.562990 2.773364 2.619752 19 O 2.016108 2.182419 2.372094 2.749673 2.935594 16 17 18 19 16 H 0.000000 17 S 2.647067 0.000000 18 O 3.041267 1.447524 0.000000 19 O 3.621470 1.484249 2.588297 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 1.542079 -1.531265 0.071123 2 6 0 0.566110 -0.590973 0.575660 3 6 0 0.876978 0.799579 0.524809 4 6 0 2.151542 1.197576 -0.033577 5 6 0 3.070971 0.281684 -0.445286 6 6 0 2.754160 -1.116581 -0.393043 7 1 0 1.281700 -2.588778 0.101854 8 1 0 2.357345 2.267386 -0.097266 9 1 0 4.043824 0.578681 -0.830304 10 1 0 3.504317 -1.827575 -0.740862 11 6 0 -0.115197 1.763209 0.747782 12 1 0 -0.979336 1.586145 1.377185 13 1 0 -0.028749 2.762460 0.340456 14 6 0 -0.726669 -1.052573 0.921958 15 1 0 -1.273118 -0.552076 1.725854 16 1 0 -0.922222 -2.120208 0.941637 17 16 0 -1.994015 -0.239062 -0.581357 18 8 0 -3.283206 -0.422736 0.050766 19 8 0 -1.316714 1.074612 -0.717442 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1770499 0.6932002 0.5931092 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 339.3401272340 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: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Actual_exo_diels\exo_TS_jh6215_new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 0.008449 -0.001035 0.005380 Ang= 1.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.498724016546E-02 A.U. after 18 cycles NFock= 17 Conv=0.47D-08 -V/T= 0.9999 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 -0.000081755 -0.001669050 0.003504563 2 6 -0.005867734 -0.010087572 -0.000473243 3 6 0.000681797 0.007066804 -0.004589363 4 6 0.000352959 0.003254520 0.003549283 5 6 0.000548584 -0.000634865 -0.000538463 6 6 0.001230033 0.000029970 -0.000398679 7 1 0.000419976 -0.000100678 -0.000296422 8 1 0.000400844 -0.000073904 0.000042301 9 1 -0.000120394 0.000439793 -0.000200655 10 1 -0.000398746 -0.000241324 -0.000196179 11 6 -0.017128452 -0.014710615 -0.027518798 12 1 0.002280598 0.002783488 0.005463622 13 1 0.001664361 0.002105801 0.004163275 14 6 -0.002885138 0.008671665 -0.004487393 15 1 0.001701418 -0.002106214 0.002406209 16 1 -0.000501911 0.000253050 -0.001028802 17 16 0.002830598 -0.012509056 0.004504996 18 8 0.002310677 0.001493849 -0.001001323 19 8 0.012562285 0.016034337 0.017095069 ------------------------------------------------------------------- Cartesian Forces: Max 0.027518798 RMS 0.006757650 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 0.027269101 RMS 0.005620995 Search for a saddle point. Step number 3 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.05660 0.00936 0.01180 0.01271 0.01438 Eigenvalues --- 0.01896 0.02096 0.02359 0.02592 0.02785 Eigenvalues --- 0.02865 0.02983 0.03887 0.04259 0.05658 Eigenvalues --- 0.06749 0.07518 0.09081 0.09661 0.09913 Eigenvalues --- 0.10947 0.11027 0.11142 0.11516 0.13034 Eigenvalues --- 0.14954 0.15375 0.15698 0.16596 0.18663 Eigenvalues --- 0.23188 0.25416 0.25645 0.26091 0.26331 Eigenvalues --- 0.26521 0.26985 0.27573 0.27857 0.28103 Eigenvalues --- 0.38384 0.38645 0.45102 0.47074 0.50356 Eigenvalues --- 0.51463 0.56234 0.65254 0.70557 0.87469 Eigenvalues --- 2.43073 Eigenvectors required to have negative eigenvalues: R15 D13 D24 R19 D21 1 -0.75328 -0.25077 0.24656 0.24281 0.23981 D15 A23 A28 R7 R5 1 -0.23031 0.15692 -0.14952 0.13204 0.11646 RFO step: Lambda0=1.067027576D-02 Lambda=-3.23468282D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08637418 RMS(Int)= 0.00470684 Iteration 2 RMS(Cart)= 0.00487830 RMS(Int)= 0.00087742 Iteration 3 RMS(Cart)= 0.00001290 RMS(Int)= 0.00087737 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00087737 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73274 -0.00022 0.00000 0.02551 0.02555 2.75829 R2 2.57485 0.00272 0.00000 -0.01616 -0.01614 2.55871 R3 2.05891 0.00003 0.00000 0.00009 0.00009 2.05900 R4 2.69434 0.00305 0.00000 0.03794 0.03796 2.73230 R5 2.67533 -0.00174 0.00000 -0.06934 -0.06934 2.60599 R6 2.73502 -0.00074 0.00000 0.02811 0.02809 2.76311 R7 2.64745 -0.00593 0.00000 -0.05954 -0.05954 2.58790 R8 2.57288 0.00201 0.00000 -0.01720 -0.01724 2.55565 R9 2.06223 -0.00002 0.00000 -0.00048 -0.00048 2.06175 R10 2.71111 0.00323 0.00000 0.02396 0.02394 2.73506 R11 2.05528 0.00011 0.00000 -0.00022 -0.00022 2.05506 R12 2.06078 -0.00008 0.00000 0.00025 0.00025 2.06103 R13 2.04775 0.00049 0.00000 0.00003 0.00003 2.04778 R14 2.04570 0.00078 0.00000 -0.00127 -0.00127 2.04443 R15 3.80989 -0.02727 0.00000 0.22045 0.22045 4.03034 R16 2.06608 0.00009 0.00000 -0.00870 -0.00870 2.05738 R17 2.05144 -0.00013 0.00000 -0.00601 -0.00601 2.04543 R18 2.73542 -0.00277 0.00000 -0.02417 -0.02417 2.71126 R19 2.80482 0.00798 0.00000 -0.06393 -0.06393 2.74090 A1 2.11920 -0.00204 0.00000 0.00567 0.00567 2.12487 A2 2.04878 0.00154 0.00000 -0.00881 -0.00881 2.03997 A3 2.11484 0.00052 0.00000 0.00318 0.00317 2.11801 A4 2.06526 -0.00061 0.00000 -0.01366 -0.01373 2.05153 A5 2.08245 0.00794 0.00000 0.01433 0.01420 2.09665 A6 2.12447 -0.00748 0.00000 -0.00431 -0.00441 2.12006 A7 2.06458 0.00402 0.00000 -0.00094 -0.00099 2.06360 A8 2.10685 -0.01562 0.00000 0.01446 0.01448 2.12133 A9 2.08971 0.01148 0.00000 -0.01267 -0.01265 2.07706 A10 2.12513 -0.00374 0.00000 0.00127 0.00116 2.12629 A11 2.04674 0.00223 0.00000 -0.00775 -0.00770 2.03904 A12 2.11118 0.00150 0.00000 0.00652 0.00657 2.11775 A13 2.08921 0.00090 0.00000 0.00256 0.00244 2.09165 A14 2.12633 -0.00087 0.00000 0.00510 0.00515 2.13148 A15 2.06754 -0.00004 0.00000 -0.00760 -0.00754 2.06000 A16 2.10072 0.00144 0.00000 0.00684 0.00678 2.10750 A17 2.12017 -0.00113 0.00000 0.00226 0.00229 2.12245 A18 2.06226 -0.00031 0.00000 -0.00907 -0.00905 2.05322 A19 2.14696 -0.00366 0.00000 0.02309 0.02123 2.16819 A20 2.11586 0.00473 0.00000 0.02561 0.02524 2.14110 A21 1.64232 -0.01928 0.00000 -0.03037 -0.02958 1.61274 A22 2.01868 -0.00112 0.00000 -0.04499 -0.04480 1.97388 A23 1.46165 0.00691 0.00000 -0.07731 -0.07630 1.38535 A24 1.66032 0.01402 0.00000 0.04757 0.04754 1.70786 A25 2.07945 -0.00099 0.00000 0.04808 0.04414 2.12359 A26 2.08242 0.00018 0.00000 0.03511 0.03117 2.11359 A27 1.92501 -0.00040 0.00000 0.01043 0.00597 1.93097 A28 2.16368 -0.00260 0.00000 0.05550 0.05550 2.21918 A29 2.10321 -0.01973 0.00000 -0.00122 -0.00122 2.10199 D1 0.04658 -0.00036 0.00000 -0.00794 -0.00789 0.03868 D2 3.03215 -0.00210 0.00000 -0.03394 -0.03397 2.99818 D3 -3.12390 0.00028 0.00000 -0.00637 -0.00631 -3.13022 D4 -0.13833 -0.00146 0.00000 -0.03237 -0.03239 -0.17072 D5 -0.04700 -0.00030 0.00000 0.01626 0.01631 -0.03069 D6 3.10329 0.00037 0.00000 0.01379 0.01382 3.11710 D7 3.12457 -0.00098 0.00000 0.01483 0.01485 3.13942 D8 -0.00832 -0.00031 0.00000 0.01235 0.01236 0.00403 D9 0.00369 0.00098 0.00000 -0.01500 -0.01492 -0.01123 D10 2.92064 0.00195 0.00000 -0.01241 -0.01230 2.90834 D11 -2.97793 0.00130 0.00000 0.00994 0.00979 -2.96814 D12 -0.06099 0.00226 0.00000 0.01253 0.01242 -0.04857 D13 2.60127 -0.00260 0.00000 0.19788 0.19887 2.80014 D14 0.15395 -0.00057 0.00000 0.04912 0.04831 0.20226 D15 -0.70182 -0.00370 0.00000 0.17018 0.17099 -0.53083 D16 3.13404 -0.00167 0.00000 0.02142 0.02043 -3.12872 D17 -0.05525 -0.00096 0.00000 0.03058 0.03053 -0.02473 D18 3.10429 -0.00097 0.00000 0.02818 0.02815 3.13244 D19 -2.97447 0.00167 0.00000 0.02444 0.02442 -2.95005 D20 0.18508 0.00166 0.00000 0.02204 0.02204 0.20711 D21 0.50135 0.00260 0.00000 -0.15170 -0.15204 0.34931 D22 -2.70527 0.00157 0.00000 -0.08168 -0.08165 -2.78692 D23 -0.98566 0.00687 0.00000 -0.04027 -0.03993 -1.02558 D24 -2.86810 0.00256 0.00000 -0.14751 -0.14788 -3.01597 D25 0.20847 0.00153 0.00000 -0.07750 -0.07748 0.13098 D26 1.92808 0.00683 0.00000 -0.03608 -0.03576 1.89232 D27 0.05653 0.00027 0.00000 -0.02226 -0.02228 0.03424 D28 -3.10074 -0.00002 0.00000 -0.01828 -0.01827 -3.11901 D29 -3.10368 0.00029 0.00000 -0.01991 -0.01995 -3.12362 D30 0.02224 0.00000 0.00000 -0.01594 -0.01594 0.00631 D31 -0.00492 0.00027 0.00000 -0.00154 -0.00153 -0.00645 D32 3.12826 -0.00038 0.00000 0.00090 0.00092 3.12918 D33 -3.13137 0.00056 0.00000 -0.00549 -0.00548 -3.13685 D34 0.00181 -0.00010 0.00000 -0.00305 -0.00304 -0.00122 D35 1.20512 -0.00663 0.00000 -0.04516 -0.04378 1.16135 D36 -0.93804 -0.00466 0.00000 -0.06981 -0.07176 -1.00980 D37 -2.95064 -0.00276 0.00000 -0.01708 -0.01652 -2.96716 D38 1.53315 0.00031 0.00000 0.11753 0.11753 1.65068 Item Value Threshold Converged? Maximum Force 0.027269 0.000450 NO RMS Force 0.005621 0.000300 NO Maximum Displacement 0.439684 0.001800 NO RMS Displacement 0.087355 0.001200 NO Predicted change in Energy= 4.409359D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.174266 0.852343 0.012793 2 6 0 -0.854814 1.701238 0.605144 3 6 0 -0.608670 3.125599 0.639080 4 6 0 0.654014 3.622567 0.094455 5 6 0 1.592710 2.787481 -0.405985 6 6 0 1.339925 1.363064 -0.449540 7 1 0 -0.027126 -0.218044 -0.017072 8 1 0 0.812102 4.701686 0.123690 9 1 0 2.541973 3.150117 -0.793325 10 1 0 2.116669 0.723993 -0.871176 11 6 0 -1.607921 4.018819 0.920280 12 1 0 -2.530632 3.761595 1.426945 13 1 0 -1.550415 5.064321 0.648152 14 6 0 -2.093441 1.177210 0.909975 15 1 0 -2.762035 1.664762 1.617492 16 1 0 -2.267909 0.109085 0.894141 17 16 0 -3.348060 2.015420 -0.736443 18 8 0 -4.659228 1.621300 -0.307519 19 8 0 -2.788601 3.353562 -0.726569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459626 0.000000 3 C 2.484536 1.445871 0.000000 4 C 2.812644 2.495769 1.462177 0.000000 5 C 2.435594 2.862285 2.460195 1.352390 0.000000 6 C 1.354012 2.458373 2.844054 2.423171 1.447329 7 H 1.089577 2.180795 3.456686 3.902138 3.436322 8 H 3.903406 3.465990 2.183636 1.091029 2.134030 9 H 3.396414 3.948813 3.461060 2.139101 1.087491 10 H 2.137944 3.458936 3.933962 3.387260 2.179201 11 C 3.745169 2.457165 1.369459 2.440359 3.676847 12 H 4.216639 2.780070 2.172362 3.454971 4.616327 13 H 4.595538 3.434536 2.155368 2.691606 4.021746 14 C 2.460279 1.379031 2.464579 3.767406 4.232308 15 H 3.443392 2.159554 2.779985 4.221614 4.931406 16 H 2.700634 2.148327 3.452172 4.639147 4.875296 17 S 3.784295 2.848657 3.260187 4.392028 5.011636 18 O 4.904749 3.913172 4.423346 5.691853 6.360535 19 O 3.947320 2.871091 2.582453 3.549371 4.429346 6 7 8 9 10 6 C 0.000000 7 H 2.134423 0.000000 8 H 3.428350 4.992781 0.000000 9 H 2.180978 4.306663 2.498147 0.000000 10 H 1.090651 2.492546 4.302754 2.464350 0.000000 11 C 4.197527 4.618285 2.637683 4.573041 5.285618 12 H 4.924972 4.918359 3.708923 5.570890 6.008809 13 H 4.822686 5.537718 2.447049 4.742328 5.881693 14 C 3.697408 2.660040 4.634906 5.317956 4.593793 15 H 4.603229 3.700877 4.922276 6.012555 5.557001 16 H 4.049001 2.440990 5.583193 5.935519 4.766443 17 S 4.741845 4.066259 5.026211 5.998605 5.616867 18 O 6.006388 4.992386 6.293661 7.377709 6.858254 19 O 4.591683 4.570066 3.937694 5.334872 5.567514 11 12 13 14 15 11 C 0.000000 12 H 1.083637 0.000000 13 H 1.081866 1.806776 0.000000 14 C 2.882807 2.671598 3.933581 0.000000 15 H 2.712871 2.118151 3.736930 1.088717 0.000000 16 H 3.965135 3.700505 5.012951 1.082397 1.785366 17 S 3.128326 2.897855 3.800583 2.233240 2.451000 18 O 4.070143 3.481401 4.736288 2.874504 2.703128 19 O 2.132764 2.206958 2.519853 2.810344 2.889182 16 17 18 19 16 H 0.000000 17 S 2.731235 0.000000 18 O 3.073954 1.434736 0.000000 19 O 3.663940 1.450420 2.583715 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 1.498965 -1.551206 0.114171 2 6 0 0.558526 -0.582306 0.668532 3 6 0 0.899076 0.818559 0.558320 4 6 0 2.163096 1.174664 -0.084647 5 6 0 3.018925 0.234119 -0.544962 6 6 0 2.671275 -1.167206 -0.444024 7 1 0 1.226467 -2.603181 0.193367 8 1 0 2.392979 2.238288 -0.163409 9 1 0 3.969567 0.492927 -1.005325 10 1 0 3.382486 -1.894564 -0.837277 11 6 0 -0.024161 1.801271 0.797748 12 1 0 -0.935498 1.656114 1.365783 13 1 0 0.088321 2.811288 0.426737 14 6 0 -0.695194 -0.988660 1.074474 15 1 0 -1.294390 -0.393546 1.761575 16 1 0 -0.940014 -2.039004 1.166247 17 16 0 -1.972186 -0.217019 -0.587218 18 8 0 -3.283510 -0.478020 -0.066858 19 8 0 -1.326240 1.074091 -0.726878 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0708782 0.6973444 0.6016664 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 338.6907701324 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: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Actual_exo_diels\exo_TS_jh6215_new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 0.009642 -0.002696 0.005635 Ang= 1.32 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) = -0.124848557431E-02 A.U. after 17 cycles NFock= 16 Conv=0.29D-08 -V/T= 1.0000 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 0.000227169 -0.001933890 0.003928511 2 6 -0.001003442 -0.006293620 -0.003527005 3 6 0.003693150 0.009032238 -0.005691304 4 6 0.000619696 0.001435151 0.003981705 5 6 0.000702156 -0.001644196 -0.000853994 6 6 0.001514303 0.000220322 -0.000611884 7 1 0.000101200 -0.000051800 -0.000299835 8 1 0.000059321 -0.000042191 -0.000143231 9 1 -0.000000344 0.000169808 -0.000156724 10 1 -0.000262449 -0.000018197 -0.000090276 11 6 -0.008317686 -0.003142392 -0.008199317 12 1 0.001629580 0.001003506 0.003849232 13 1 0.002285923 0.001549955 0.003025232 14 6 0.000913659 -0.001434310 0.007340163 15 1 0.000331594 -0.000484824 0.002209459 16 1 -0.001256721 -0.000908702 -0.002565116 17 16 -0.003838328 -0.006823725 -0.004657083 18 8 0.001160524 0.000347707 -0.000097985 19 8 0.001440693 0.009019160 0.002559450 ------------------------------------------------------------------- Cartesian Forces: Max 0.009032238 RMS 0.003382236 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 0.011058048 RMS 0.002931828 Search for a saddle point. Step number 4 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.05821 0.00855 0.01168 0.01274 0.01407 Eigenvalues --- 0.01677 0.02021 0.02296 0.02418 0.02708 Eigenvalues --- 0.02860 0.02981 0.03935 0.04241 0.05665 Eigenvalues --- 0.06699 0.07478 0.09050 0.09671 0.10037 Eigenvalues --- 0.10947 0.11021 0.11142 0.11464 0.13031 Eigenvalues --- 0.14942 0.15367 0.15691 0.16581 0.18622 Eigenvalues --- 0.23159 0.25409 0.25638 0.26093 0.26332 Eigenvalues --- 0.26521 0.26979 0.27567 0.27855 0.28103 Eigenvalues --- 0.38324 0.38549 0.45076 0.47069 0.50338 Eigenvalues --- 0.51469 0.56238 0.65235 0.70538 0.87468 Eigenvalues --- 2.42150 Eigenvectors required to have negative eigenvalues: R15 D15 D13 D21 D24 1 -0.75934 -0.26119 -0.25726 0.24589 0.21607 R19 A28 A23 R7 R5 1 0.21577 -0.15507 0.14355 0.12882 0.11973 RFO step: Lambda0=7.720179167D-05 Lambda=-4.08738888D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06804321 RMS(Int)= 0.00388431 Iteration 2 RMS(Cart)= 0.00429076 RMS(Int)= 0.00091780 Iteration 3 RMS(Cart)= 0.00002627 RMS(Int)= 0.00091765 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00091765 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75829 0.00042 0.00000 -0.00460 -0.00455 2.75374 R2 2.55871 0.00144 0.00000 0.00597 0.00591 2.56463 R3 2.05900 0.00004 0.00000 -0.00059 -0.00059 2.05841 R4 2.73230 0.00992 0.00000 0.02840 0.02850 2.76080 R5 2.60599 0.00263 0.00000 -0.01324 -0.01324 2.59275 R6 2.76311 0.00011 0.00000 -0.00938 -0.00932 2.75379 R7 2.58790 0.00467 0.00000 -0.00036 -0.00036 2.58754 R8 2.55565 0.00231 0.00000 0.00801 0.00797 2.56361 R9 2.06175 -0.00004 0.00000 -0.00137 -0.00137 2.06037 R10 2.73506 0.00058 0.00000 -0.00097 -0.00107 2.73398 R11 2.05506 0.00011 0.00000 0.00047 0.00047 2.05553 R12 2.06103 -0.00014 0.00000 -0.00039 -0.00039 2.06064 R13 2.04778 0.00017 0.00000 0.00762 0.00762 2.05539 R14 2.04443 0.00086 0.00000 0.00235 0.00235 2.04678 R15 4.03034 0.00159 0.00000 -0.04965 -0.04965 3.98069 R16 2.05738 0.00102 0.00000 -0.00611 -0.00611 2.05127 R17 2.04543 0.00114 0.00000 -0.00296 -0.00296 2.04247 R18 2.71126 -0.00119 0.00000 -0.01270 -0.01270 2.69856 R19 2.74090 0.00704 0.00000 0.04227 0.04227 2.78317 A1 2.12487 0.00004 0.00000 -0.00438 -0.00446 2.12041 A2 2.03997 0.00025 0.00000 0.00378 0.00382 2.04379 A3 2.11801 -0.00029 0.00000 0.00076 0.00079 2.11880 A4 2.05153 -0.00064 0.00000 -0.00399 -0.00400 2.04753 A5 2.09665 -0.00037 0.00000 0.02746 0.02731 2.12397 A6 2.12006 0.00148 0.00000 -0.01938 -0.01952 2.10054 A7 2.06360 -0.00088 0.00000 0.00820 0.00767 2.07127 A8 2.12133 0.00168 0.00000 -0.02380 -0.02468 2.09665 A9 2.07706 -0.00026 0.00000 0.02851 0.02794 2.10500 A10 2.12629 -0.00030 0.00000 -0.00986 -0.00992 2.11637 A11 2.03904 0.00028 0.00000 0.00586 0.00588 2.04492 A12 2.11775 0.00003 0.00000 0.00411 0.00412 2.12187 A13 2.09165 0.00117 0.00000 0.00609 0.00586 2.09751 A14 2.13148 -0.00072 0.00000 -0.00435 -0.00425 2.12724 A15 2.06000 -0.00045 0.00000 -0.00166 -0.00156 2.05843 A16 2.10750 0.00065 0.00000 0.00576 0.00553 2.11303 A17 2.12245 -0.00048 0.00000 -0.00421 -0.00410 2.11835 A18 2.05322 -0.00017 0.00000 -0.00152 -0.00141 2.05181 A19 2.16819 -0.00019 0.00000 0.00109 -0.00112 2.16708 A20 2.14110 0.00002 0.00000 0.03670 0.03239 2.17348 A21 1.61274 0.00905 0.00000 0.05804 0.05635 1.66910 A22 1.97388 0.00021 0.00000 -0.03717 -0.03924 1.93464 A23 1.38535 0.00272 0.00000 -0.00718 -0.00697 1.37837 A24 1.70786 -0.00585 0.00000 0.06445 0.06185 1.76972 A25 2.12359 -0.00041 0.00000 0.01932 0.01673 2.14032 A26 2.11359 0.00074 0.00000 0.01642 0.01382 2.12741 A27 1.93097 -0.00003 0.00000 0.02434 0.02156 1.95253 A28 2.21918 -0.00018 0.00000 0.00655 0.00655 2.22573 A29 2.10199 0.01106 0.00000 -0.04030 -0.04030 2.06169 D1 0.03868 0.00002 0.00000 -0.02490 -0.02511 0.01358 D2 2.99818 0.00306 0.00000 -0.00241 -0.00245 2.99573 D3 -3.13022 -0.00030 0.00000 -0.01816 -0.01821 3.13476 D4 -0.17072 0.00273 0.00000 0.00434 0.00445 -0.16627 D5 -0.03069 0.00107 0.00000 0.03283 0.03305 0.00236 D6 3.11710 0.00019 0.00000 0.02610 0.02625 -3.13983 D7 3.13942 0.00140 0.00000 0.02575 0.02581 -3.11795 D8 0.00403 0.00053 0.00000 0.01901 0.01901 0.02304 D9 -0.01123 -0.00164 0.00000 -0.01340 -0.01349 -0.02472 D10 2.90834 0.00108 0.00000 0.05703 0.05602 2.96437 D11 -2.96814 -0.00451 0.00000 -0.04141 -0.04098 -3.00912 D12 -0.04857 -0.00179 0.00000 0.02902 0.02853 -0.02004 D13 2.80014 -0.00324 0.00000 0.06662 0.06709 2.86724 D14 0.20226 -0.00388 0.00000 -0.07203 -0.07240 0.12986 D15 -0.53083 -0.00032 0.00000 0.09191 0.09228 -0.43856 D16 -3.12872 -0.00095 0.00000 -0.04674 -0.04722 3.10725 D17 -0.02473 0.00229 0.00000 0.04576 0.04590 0.02118 D18 3.13244 0.00131 0.00000 0.03769 0.03798 -3.11276 D19 -2.95005 -0.00062 0.00000 -0.01610 -0.01710 -2.96715 D20 0.20711 -0.00160 0.00000 -0.02417 -0.02502 0.18209 D21 0.34931 0.00120 0.00000 -0.05984 -0.05994 0.28937 D22 -2.78692 -0.00729 0.00000 -0.21261 -0.21326 -3.00018 D23 -1.02558 -0.00832 0.00000 -0.09080 -0.08977 -1.11536 D24 -3.01597 0.00387 0.00000 0.00854 0.00826 -3.00772 D25 0.13098 -0.00462 0.00000 -0.14423 -0.14506 -0.01408 D26 1.89232 -0.00565 0.00000 -0.02242 -0.02157 1.87075 D27 0.03424 -0.00119 0.00000 -0.03919 -0.03942 -0.00518 D28 -3.11901 -0.00095 0.00000 -0.03039 -0.03039 3.13378 D29 -3.12362 -0.00016 0.00000 -0.03076 -0.03114 3.12842 D30 0.00631 0.00007 0.00000 -0.02196 -0.02211 -0.01580 D31 -0.00645 -0.00052 0.00000 -0.00062 -0.00050 -0.00695 D32 3.12918 0.00032 0.00000 0.00584 0.00604 3.13522 D33 -3.13685 -0.00074 0.00000 -0.00905 -0.00916 3.13717 D34 -0.00122 0.00010 0.00000 -0.00258 -0.00262 -0.00385 D35 1.16135 -0.00278 0.00000 -0.06701 -0.06847 1.09288 D36 -1.00980 -0.00058 0.00000 -0.05715 -0.05731 -1.06711 D37 -2.96716 -0.00184 0.00000 -0.00928 -0.00766 -2.97483 D38 1.65068 -0.00056 0.00000 0.13519 0.13519 1.78587 Item Value Threshold Converged? Maximum Force 0.011058 0.000450 NO RMS Force 0.002932 0.000300 NO Maximum Displacement 0.305146 0.001800 NO RMS Displacement 0.069907 0.001200 NO Predicted change in Energy=-2.335737D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.200683 0.829579 0.051776 2 6 0 -0.840189 1.680243 0.614302 3 6 0 -0.608074 3.122561 0.599362 4 6 0 0.649191 3.622900 0.058524 5 6 0 1.583503 2.779092 -0.446873 6 6 0 1.347703 1.351685 -0.451798 7 1 0 0.026909 -0.245568 0.070653 8 1 0 0.808289 4.701216 0.084697 9 1 0 2.522206 3.142008 -0.859558 10 1 0 2.124648 0.713435 -0.873766 11 6 0 -1.622645 3.985323 0.917461 12 1 0 -2.534579 3.692319 1.432772 13 1 0 -1.569706 5.061750 0.809629 14 6 0 -2.067127 1.179114 0.969184 15 1 0 -2.758382 1.720804 1.607162 16 1 0 -2.275547 0.118623 0.958721 17 16 0 -3.348223 2.078753 -0.791005 18 8 0 -4.650867 1.598182 -0.457243 19 8 0 -2.854988 3.464100 -0.709485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457216 0.000000 3 C 2.492329 1.460952 0.000000 4 C 2.829107 2.510191 1.457244 0.000000 5 C 2.441606 2.864933 2.452669 1.356605 0.000000 6 C 1.357142 2.455889 2.840071 2.430384 1.446760 7 H 1.089264 2.180862 3.468001 3.918218 3.440841 8 H 3.919163 3.481987 2.182456 1.090303 2.139646 9 H 3.401077 3.951547 3.453619 2.140636 1.087742 10 H 2.138166 3.455332 3.929601 3.392806 2.177617 11 C 3.746018 2.453066 1.369270 2.455679 3.687246 12 H 4.193339 2.754869 2.174999 3.468395 4.617970 13 H 4.649719 3.464814 2.174719 2.749173 4.090483 14 C 2.471190 1.372024 2.458168 3.765605 4.229923 15 H 3.459708 2.160297 2.757609 4.198548 4.918434 16 H 2.731250 2.148846 3.454454 4.652355 4.893471 17 S 3.855574 2.902401 3.245161 4.368685 4.993077 18 O 4.938359 3.959320 4.447957 5.697027 6.345236 19 O 4.105770 2.998995 2.622661 3.590867 4.498711 6 7 8 9 10 6 C 0.000000 7 H 2.137445 0.000000 8 H 3.434844 5.008136 0.000000 9 H 2.179675 4.308999 2.502051 0.000000 10 H 1.090442 2.492413 4.307418 2.460940 0.000000 11 C 4.199272 4.619366 2.667478 4.587894 5.287338 12 H 4.909408 4.891170 3.742986 5.579310 5.991850 13 H 4.885392 5.591323 2.512045 4.818230 5.948942 14 C 3.702707 2.687390 4.632012 5.315942 4.602641 15 H 4.608199 3.739696 4.891001 5.999095 5.569001 16 H 4.078964 2.494515 5.592327 5.955287 4.803491 17 S 4.763970 4.187653 4.992069 5.966335 5.641210 18 O 6.003635 5.055658 6.302770 7.348349 6.845719 19 O 4.710765 4.761888 3.947250 5.388923 5.691214 11 12 13 14 15 11 C 0.000000 12 H 1.087667 0.000000 13 H 1.083110 1.787353 0.000000 14 C 2.841663 2.598004 3.917620 0.000000 15 H 2.625572 1.991826 3.634684 1.085485 0.000000 16 H 3.921652 3.614295 4.995493 1.080829 1.794601 17 S 3.087310 2.865449 3.824058 2.355593 2.495444 18 O 4.093700 3.526506 4.805707 2.980943 2.803267 19 O 2.106489 2.178075 2.551890 2.942756 2.900908 16 17 18 19 16 H 0.000000 17 S 2.838007 0.000000 18 O 3.136271 1.428015 0.000000 19 O 3.782972 1.472790 2.602010 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 1.559711 -1.556831 0.115442 2 6 0 0.596280 -0.618960 0.677293 3 6 0 0.892642 0.805605 0.546273 4 6 0 2.134895 1.204585 -0.102712 5 6 0 2.995999 0.282751 -0.601810 6 6 0 2.695394 -1.128122 -0.491408 7 1 0 1.338535 -2.618181 0.220861 8 1 0 2.344421 2.272888 -0.162622 9 1 0 3.922449 0.569424 -1.094448 10 1 0 3.414253 -1.831597 -0.912630 11 6 0 -0.059408 1.737600 0.862323 12 1 0 -0.949512 1.526231 1.450589 13 1 0 0.035756 2.800214 0.675449 14 6 0 -0.627485 -1.032884 1.139370 15 1 0 -1.251722 -0.415219 1.777411 16 1 0 -0.884380 -2.079894 1.216601 17 16 0 -1.974444 -0.192127 -0.600644 18 8 0 -3.274076 -0.583220 -0.156540 19 8 0 -1.414282 1.169184 -0.647152 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0049787 0.6903734 0.5970478 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 337.2847129649 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: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Actual_exo_diels\exo_TS_jh6215_new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999850 -0.015232 -0.002884 -0.007755 Ang= -1.99 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) = -0.209596104895E-02 A.U. after 17 cycles NFock= 16 Conv=0.28D-08 -V/T= 0.9999 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 0.003889372 -0.000708814 0.000549614 2 6 -0.004731639 0.002073547 -0.003112912 3 6 -0.003689257 0.005111645 0.000161902 4 6 0.003500825 -0.002413121 0.000128033 5 6 -0.001811761 0.002802154 0.000890616 6 6 -0.002396521 -0.002365471 0.000924944 7 1 -0.000078566 0.000093060 -0.000498451 8 1 -0.000160609 -0.000082816 -0.000588414 9 1 -0.000000812 0.000071508 0.000261599 10 1 -0.000016787 -0.000080693 0.000222807 11 6 -0.001051008 0.001179246 0.002956132 12 1 0.002285576 -0.000055029 0.002120728 13 1 0.002581642 -0.001036225 -0.003292303 14 6 0.002493036 -0.001344474 0.001233305 15 1 0.000284629 -0.001042024 0.001856083 16 1 -0.000843085 -0.000345181 -0.001473716 17 16 0.005096158 0.014631777 -0.003666691 18 8 0.000371931 -0.000230016 0.000934687 19 8 -0.005723122 -0.016259074 0.000392037 ------------------------------------------------------------------- Cartesian Forces: Max 0.016259074 RMS 0.003611855 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 0.015226722 RMS 0.002251317 Search for a saddle point. Step number 5 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06120 0.01013 0.01185 0.01274 0.01497 Eigenvalues --- 0.01847 0.02041 0.02239 0.02612 0.02700 Eigenvalues --- 0.02881 0.02983 0.03971 0.04233 0.05719 Eigenvalues --- 0.06810 0.08354 0.08996 0.09644 0.10310 Eigenvalues --- 0.10947 0.11022 0.11147 0.11438 0.13017 Eigenvalues --- 0.15004 0.15399 0.15701 0.16725 0.18667 Eigenvalues --- 0.23181 0.25524 0.25869 0.26172 0.26407 Eigenvalues --- 0.26539 0.26981 0.27639 0.28103 0.28172 Eigenvalues --- 0.38446 0.38512 0.45186 0.47072 0.50344 Eigenvalues --- 0.51491 0.56239 0.65473 0.70545 0.87545 Eigenvalues --- 2.42813 Eigenvectors required to have negative eigenvalues: R15 D15 D13 D21 R19 1 -0.71894 -0.28703 -0.27554 0.25723 0.21845 D24 A28 A23 R7 R5 1 0.20549 -0.15818 0.14119 0.12937 0.12364 RFO step: Lambda0=3.466326157D-04 Lambda=-2.55238146D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02989174 RMS(Int)= 0.00065360 Iteration 2 RMS(Cart)= 0.00081374 RMS(Int)= 0.00008702 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00008702 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75374 0.00167 0.00000 0.00599 0.00600 2.75974 R2 2.56463 -0.00311 0.00000 -0.00721 -0.00721 2.55741 R3 2.05841 -0.00009 0.00000 0.00007 0.00007 2.05848 R4 2.76080 0.00293 0.00000 -0.00994 -0.00993 2.75087 R5 2.59275 -0.00031 0.00000 0.00255 0.00255 2.59530 R6 2.75379 0.00093 0.00000 0.00374 0.00375 2.75754 R7 2.58754 -0.00388 0.00000 0.00482 0.00482 2.59237 R8 2.56361 -0.00278 0.00000 -0.00688 -0.00688 2.55673 R9 2.06037 -0.00012 0.00000 0.00046 0.00046 2.06083 R10 2.73398 0.00096 0.00000 0.00299 0.00299 2.73697 R11 2.05553 -0.00008 0.00000 -0.00009 -0.00009 2.05544 R12 2.06064 -0.00005 0.00000 -0.00016 -0.00016 2.06047 R13 2.05539 -0.00090 0.00000 -0.00587 -0.00587 2.04952 R14 2.04678 -0.00058 0.00000 0.00060 0.00060 2.04738 R15 3.98069 0.00242 0.00000 -0.04717 -0.04717 3.93352 R16 2.05127 0.00039 0.00000 -0.00139 -0.00139 2.04988 R17 2.04247 0.00052 0.00000 0.00185 0.00185 2.04432 R18 2.69856 -0.00004 0.00000 0.00183 0.00183 2.70039 R19 2.78317 -0.01523 0.00000 -0.05039 -0.05039 2.73278 A1 2.12041 0.00054 0.00000 0.00155 0.00154 2.12195 A2 2.04379 -0.00013 0.00000 -0.00205 -0.00205 2.04174 A3 2.11880 -0.00042 0.00000 0.00055 0.00055 2.11936 A4 2.04753 -0.00061 0.00000 0.00301 0.00297 2.05050 A5 2.12397 -0.00363 0.00000 -0.01509 -0.01517 2.10880 A6 2.10054 0.00439 0.00000 0.01460 0.01458 2.11512 A7 2.07127 -0.00140 0.00000 -0.00591 -0.00594 2.06533 A8 2.09665 0.00125 0.00000 0.01316 0.01313 2.10978 A9 2.10500 0.00015 0.00000 -0.00528 -0.00531 2.09969 A10 2.11637 0.00087 0.00000 0.00549 0.00549 2.12185 A11 2.04492 -0.00031 0.00000 -0.00279 -0.00279 2.04213 A12 2.12187 -0.00055 0.00000 -0.00271 -0.00271 2.11917 A13 2.09751 0.00051 0.00000 -0.00066 -0.00068 2.09684 A14 2.12724 -0.00038 0.00000 0.00099 0.00099 2.12823 A15 2.05843 -0.00013 0.00000 -0.00032 -0.00032 2.05812 A16 2.11303 0.00009 0.00000 -0.00322 -0.00324 2.10979 A17 2.11835 -0.00017 0.00000 0.00274 0.00275 2.12110 A18 2.05181 0.00008 0.00000 0.00048 0.00049 2.05229 A19 2.16708 -0.00070 0.00000 0.00421 0.00421 2.17129 A20 2.17348 -0.00153 0.00000 -0.03560 -0.03569 2.13779 A21 1.66910 -0.00239 0.00000 -0.01643 -0.01668 1.65242 A22 1.93464 0.00222 0.00000 0.02868 0.02848 1.96312 A23 1.37837 0.00328 0.00000 0.03792 0.03789 1.41627 A24 1.76972 -0.00013 0.00000 0.00955 0.00912 1.77884 A25 2.14032 0.00046 0.00000 0.00475 0.00475 2.14506 A26 2.12741 0.00004 0.00000 -0.00431 -0.00431 2.12310 A27 1.95253 -0.00054 0.00000 0.00057 0.00057 1.95310 A28 2.22573 0.00023 0.00000 0.01890 0.01890 2.24463 A29 2.06169 0.00627 0.00000 0.04583 0.04583 2.10752 D1 0.01358 -0.00008 0.00000 -0.01585 -0.01586 -0.00229 D2 2.99573 0.00144 0.00000 0.00349 0.00335 2.99908 D3 3.13476 -0.00019 0.00000 -0.01333 -0.01333 3.12143 D4 -0.16627 0.00133 0.00000 0.00601 0.00588 -0.16038 D5 0.00236 0.00012 0.00000 0.00514 0.00507 0.00743 D6 -3.13983 -0.00011 0.00000 0.00489 0.00487 -3.13497 D7 -3.11795 0.00023 0.00000 0.00254 0.00245 -3.11550 D8 0.02304 0.00000 0.00000 0.00229 0.00225 0.02530 D9 -0.02472 0.00000 0.00000 0.01525 0.01526 -0.00945 D10 2.96437 0.00002 0.00000 0.02926 0.02934 2.99370 D11 -3.00912 -0.00073 0.00000 -0.00098 -0.00116 -3.01029 D12 -0.02004 -0.00071 0.00000 0.01302 0.01291 -0.00713 D13 2.86724 -0.00224 0.00000 -0.05992 -0.05992 2.80732 D14 0.12986 -0.00204 0.00000 -0.06312 -0.06311 0.06675 D15 -0.43856 -0.00116 0.00000 -0.04115 -0.04116 -0.47972 D16 3.10725 -0.00096 0.00000 -0.04435 -0.04436 3.06289 D17 0.02118 0.00007 0.00000 -0.00416 -0.00422 0.01696 D18 -3.11276 -0.00020 0.00000 -0.00366 -0.00369 -3.11646 D19 -2.96715 -0.00004 0.00000 -0.01990 -0.01987 -2.98702 D20 0.18209 -0.00032 0.00000 -0.01940 -0.01935 0.16274 D21 0.28937 0.00125 0.00000 0.05650 0.05646 0.34582 D22 -3.00018 0.00134 0.00000 0.03381 0.03359 -2.96659 D23 -1.11536 -0.00113 0.00000 0.02176 0.02191 -1.09345 D24 -3.00772 0.00113 0.00000 0.07076 0.07079 -2.93692 D25 -0.01408 0.00123 0.00000 0.04808 0.04793 0.03385 D26 1.87075 -0.00124 0.00000 0.03603 0.03625 1.90700 D27 -0.00518 -0.00005 0.00000 -0.00709 -0.00705 -0.01224 D28 3.13378 0.00003 0.00000 -0.00291 -0.00290 3.13088 D29 3.12842 0.00024 0.00000 -0.00761 -0.00760 3.12082 D30 -0.01580 0.00031 0.00000 -0.00344 -0.00344 -0.01924 D31 -0.00695 -0.00007 0.00000 0.00681 0.00681 -0.00014 D32 3.13522 0.00016 0.00000 0.00704 0.00700 -3.14096 D33 3.13717 -0.00014 0.00000 0.00279 0.00282 3.13999 D34 -0.00385 0.00008 0.00000 0.00303 0.00301 -0.00084 D35 1.09288 -0.00139 0.00000 -0.01788 -0.01787 1.07501 D36 -1.06711 -0.00104 0.00000 -0.02450 -0.02430 -1.09141 D37 -2.97483 -0.00382 0.00000 -0.05823 -0.05843 -3.03326 D38 1.78587 -0.00220 0.00000 0.00321 0.00321 1.78908 Item Value Threshold Converged? Maximum Force 0.015227 0.000450 NO RMS Force 0.002251 0.000300 NO Maximum Displacement 0.129022 0.001800 NO RMS Displacement 0.029917 0.001200 NO Predicted change in Energy=-1.150566D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.201784 0.833422 0.059060 2 6 0 -0.851015 1.688982 0.599773 3 6 0 -0.621365 3.126393 0.587046 4 6 0 0.642065 3.621170 0.050123 5 6 0 1.578911 2.780256 -0.445552 6 6 0 1.349000 1.350294 -0.439164 7 1 0 0.029691 -0.241743 0.090315 8 1 0 0.801423 4.699763 0.073220 9 1 0 2.518458 3.143229 -0.856132 10 1 0 2.131945 0.711143 -0.848258 11 6 0 -1.624642 4.002652 0.914919 12 1 0 -2.510407 3.736035 1.481140 13 1 0 -1.535966 5.071793 0.763623 14 6 0 -2.072864 1.167038 0.947350 15 1 0 -2.762063 1.674005 1.614182 16 1 0 -2.273556 0.105533 0.890446 17 16 0 -3.354896 2.091553 -0.775136 18 8 0 -4.654141 1.588836 -0.456972 19 8 0 -2.859558 3.445767 -0.665467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460389 0.000000 3 C 2.492801 1.455696 0.000000 4 C 2.822316 2.502949 1.459228 0.000000 5 C 2.437473 2.861489 2.455052 1.352964 0.000000 6 C 1.353325 2.456454 2.844288 2.428176 1.448340 7 H 1.089299 2.182404 3.466259 3.911357 3.437980 8 H 3.912590 3.474566 2.182621 1.090546 2.134975 9 H 3.397022 3.948143 3.455652 2.137890 1.087692 10 H 2.136282 3.457024 3.933732 3.390441 2.179277 11 C 3.756640 2.459855 1.371822 2.455883 3.688887 12 H 4.219414 2.778636 2.177051 3.463969 4.620409 13 H 4.634649 3.455346 2.156909 2.712417 4.051630 14 C 2.464626 1.373372 2.464902 3.768106 4.228251 15 H 3.450996 2.163644 2.783348 4.222064 4.930553 16 H 2.710780 2.148354 3.456498 4.643995 4.876528 17 S 3.863774 2.884763 3.224690 4.358495 4.992533 18 O 4.941351 3.948482 4.440421 5.695378 6.345908 19 O 4.089144 2.953197 2.584627 3.578295 4.493470 6 7 8 9 10 6 C 0.000000 7 H 2.134363 0.000000 8 H 3.432393 5.001433 0.000000 9 H 2.180850 4.306710 2.496939 0.000000 10 H 1.090356 2.491663 4.304475 2.462619 0.000000 11 C 4.208455 4.629436 2.660867 4.586993 5.296676 12 H 4.926901 4.920286 3.725483 5.577073 6.010616 13 H 4.859967 5.580169 2.465451 4.772978 5.921740 14 C 3.696641 2.672061 4.637432 5.313954 4.594831 15 H 4.606719 3.712971 4.922216 6.012069 5.562557 16 H 4.054652 2.462875 5.588407 5.936457 4.774756 17 S 4.773781 4.201036 4.979704 5.967316 5.658296 18 O 6.007906 5.058540 6.302551 7.349942 6.853789 19 O 4.706823 4.745176 3.939663 5.389892 5.694444 11 12 13 14 15 11 C 0.000000 12 H 1.084560 0.000000 13 H 1.083428 1.802391 0.000000 14 C 2.871004 2.660099 3.945773 0.000000 15 H 2.684268 2.081586 3.711028 1.084747 0.000000 16 H 3.950851 3.685861 5.022336 1.081808 1.795143 17 S 3.082590 2.916893 3.815509 2.337797 2.496926 18 O 4.109314 3.600326 4.831548 2.968675 2.806581 19 O 2.081527 2.194102 2.537351 2.900461 2.888849 16 17 18 19 16 H 0.000000 17 S 2.808511 0.000000 18 O 3.111737 1.428983 0.000000 19 O 3.731143 1.446127 2.590790 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 1.564028 -1.554742 0.125818 2 6 0 0.586755 -0.611019 0.661599 3 6 0 0.881713 0.808448 0.530587 4 6 0 2.131938 1.199572 -0.112302 5 6 0 2.997003 0.279483 -0.597699 6 6 0 2.701747 -1.132996 -0.473529 7 1 0 1.344402 -2.614940 0.245473 8 1 0 2.342316 2.267653 -0.177364 9 1 0 3.925815 0.564598 -1.086668 10 1 0 3.427969 -1.838192 -0.878714 11 6 0 -0.058104 1.755308 0.850108 12 1 0 -0.919396 1.574412 1.483924 13 1 0 0.070803 2.805285 0.616128 14 6 0 -0.634732 -1.044636 1.115578 15 1 0 -1.258019 -0.457743 1.781720 16 1 0 -0.887576 -2.095979 1.148085 17 16 0 -1.974356 -0.179830 -0.594046 18 8 0 -3.273901 -0.592441 -0.166348 19 8 0 -1.410938 1.151903 -0.612252 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0221020 0.6927469 0.5965973 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 337.7000292183 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: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Actual_exo_diels\exo_TS_jh6215_new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000390 0.000291 0.000173 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) = -0.322763576582E-02 A.U. after 16 cycles NFock= 15 Conv=0.34D-08 -V/T= 0.9999 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 -0.000688807 -0.001095842 0.001038657 2 6 -0.002604251 -0.001710769 -0.001115176 3 6 -0.000943548 0.004759736 0.001355912 4 6 -0.000467948 0.000664515 0.000800977 5 6 0.000846003 -0.000680978 -0.000385694 6 6 0.001019805 0.000127042 -0.000743363 7 1 -0.000161357 -0.000019264 -0.000437495 8 1 -0.000237398 0.000062406 -0.000579843 9 1 0.000172319 -0.000008693 0.000292921 10 1 0.000128811 -0.000013629 0.000354208 11 6 0.001670285 -0.000315389 0.001498271 12 1 0.001036644 -0.000149745 0.000856604 13 1 0.000045979 -0.000357422 -0.001946093 14 6 0.001343736 -0.000365863 0.000140786 15 1 0.000248303 -0.000504248 0.001282372 16 1 -0.000413638 -0.000270460 -0.000194337 17 16 -0.003612831 -0.005869936 -0.003651633 18 8 0.001205400 -0.000206041 0.000545756 19 8 0.001412493 0.005954578 0.000887169 ------------------------------------------------------------------- Cartesian Forces: Max 0.005954578 RMS 0.001676259 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 0.006749951 RMS 0.001282663 Search for a saddle point. Step number 6 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06198 0.00718 0.01054 0.01251 0.01296 Eigenvalues --- 0.01733 0.02133 0.02184 0.02665 0.02817 Eigenvalues --- 0.02979 0.03122 0.03726 0.04226 0.05772 Eigenvalues --- 0.06752 0.08181 0.08971 0.09623 0.10431 Eigenvalues --- 0.10946 0.11028 0.11149 0.11464 0.13000 Eigenvalues --- 0.14995 0.15387 0.15698 0.16680 0.18721 Eigenvalues --- 0.23291 0.25538 0.25957 0.26228 0.26510 Eigenvalues --- 0.26643 0.26978 0.27651 0.28103 0.28841 Eigenvalues --- 0.38392 0.38836 0.45192 0.47075 0.50335 Eigenvalues --- 0.51495 0.56234 0.65424 0.70490 0.87620 Eigenvalues --- 2.43409 Eigenvectors required to have negative eigenvalues: R15 D15 D13 D21 R19 1 -0.70388 -0.28914 -0.28397 0.26681 0.24339 D24 A28 A23 R7 R5 1 0.21477 -0.15281 0.14687 0.12189 0.11923 RFO step: Lambda0=3.525748724D-06 Lambda=-1.14556988D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04179903 RMS(Int)= 0.00137548 Iteration 2 RMS(Cart)= 0.00200064 RMS(Int)= 0.00016590 Iteration 3 RMS(Cart)= 0.00000497 RMS(Int)= 0.00016586 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016586 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75974 0.00050 0.00000 0.00101 0.00104 2.76077 R2 2.55741 0.00121 0.00000 0.00389 0.00386 2.56128 R3 2.05848 0.00003 0.00000 0.00006 0.00006 2.05853 R4 2.75087 0.00370 0.00000 0.00925 0.00930 2.76017 R5 2.59530 -0.00030 0.00000 -0.00877 -0.00877 2.58653 R6 2.75754 0.00019 0.00000 -0.00004 -0.00002 2.75752 R7 2.59237 -0.00232 0.00000 -0.00912 -0.00912 2.58325 R8 2.55673 0.00141 0.00000 0.00472 0.00469 2.56142 R9 2.06083 0.00001 0.00000 0.00009 0.00009 2.06092 R10 2.73697 0.00029 0.00000 -0.00142 -0.00147 2.73549 R11 2.05544 0.00004 0.00000 -0.00002 -0.00002 2.05542 R12 2.06047 -0.00003 0.00000 -0.00063 -0.00063 2.05985 R13 2.04952 -0.00036 0.00000 -0.00952 -0.00952 2.04001 R14 2.04738 -0.00008 0.00000 0.00376 0.00376 2.05114 R15 3.93352 0.00231 0.00000 0.03716 0.03716 3.97068 R16 2.04988 0.00039 0.00000 -0.00161 -0.00161 2.04826 R17 2.04432 0.00035 0.00000 0.00210 0.00210 2.04642 R18 2.70039 -0.00090 0.00000 -0.00718 -0.00718 2.69321 R19 2.73278 0.00675 0.00000 0.03378 0.03378 2.76656 A1 2.12195 0.00016 0.00000 0.00193 0.00199 2.12393 A2 2.04174 -0.00003 0.00000 -0.00092 -0.00095 2.04079 A3 2.11936 -0.00013 0.00000 -0.00104 -0.00107 2.11829 A4 2.05050 -0.00032 0.00000 -0.00008 -0.00026 2.05024 A5 2.10880 -0.00134 0.00000 -0.00510 -0.00549 2.10332 A6 2.11512 0.00176 0.00000 0.01087 0.01051 2.12563 A7 2.06533 -0.00031 0.00000 -0.00314 -0.00327 2.06206 A8 2.10978 -0.00003 0.00000 0.01409 0.01381 2.12359 A9 2.09969 0.00035 0.00000 -0.00602 -0.00634 2.09335 A10 2.12185 0.00008 0.00000 0.00214 0.00217 2.12403 A11 2.04213 -0.00002 0.00000 0.00058 0.00056 2.04269 A12 2.11917 -0.00006 0.00000 -0.00270 -0.00272 2.11645 A13 2.09684 0.00029 0.00000 0.00114 0.00110 2.09793 A14 2.12823 -0.00015 0.00000 -0.00122 -0.00120 2.12703 A15 2.05812 -0.00015 0.00000 0.00006 0.00007 2.05819 A16 2.10979 0.00010 0.00000 -0.00178 -0.00182 2.10796 A17 2.12110 -0.00006 0.00000 0.00041 0.00040 2.12151 A18 2.05229 -0.00004 0.00000 0.00136 0.00136 2.05365 A19 2.17129 -0.00109 0.00000 0.01429 0.01415 2.18543 A20 2.13779 0.00033 0.00000 -0.03844 -0.03885 2.09894 A21 1.65242 0.00118 0.00000 0.00432 0.00386 1.65628 A22 1.96312 0.00073 0.00000 0.02888 0.02895 1.99207 A23 1.41627 0.00136 0.00000 0.01664 0.01653 1.43280 A24 1.77884 -0.00258 0.00000 -0.04437 -0.04509 1.73374 A25 2.14506 -0.00013 0.00000 0.00877 0.00854 2.15361 A26 2.12310 0.00024 0.00000 0.00270 0.00248 2.12558 A27 1.95310 -0.00035 0.00000 0.00130 0.00106 1.95416 A28 2.24463 0.00104 0.00000 0.01846 0.01846 2.26308 A29 2.10752 0.00451 0.00000 0.01626 0.01626 2.12378 D1 -0.00229 0.00026 0.00000 -0.01785 -0.01781 -0.02010 D2 2.99908 0.00117 0.00000 0.02833 0.02816 3.02725 D3 3.12143 0.00001 0.00000 -0.01972 -0.01967 3.10176 D4 -0.16038 0.00092 0.00000 0.02646 0.02630 -0.13408 D5 0.00743 -0.00009 0.00000 -0.00107 -0.00113 0.00629 D6 -3.13497 -0.00036 0.00000 -0.01247 -0.01248 3.13574 D7 -3.11550 0.00017 0.00000 0.00089 0.00080 -3.11469 D8 0.02530 -0.00010 0.00000 -0.01052 -0.01054 0.01475 D9 -0.00945 -0.00020 0.00000 0.02776 0.02776 0.01831 D10 2.99370 -0.00012 0.00000 0.06771 0.06792 3.06162 D11 -3.01029 -0.00085 0.00000 -0.01724 -0.01747 -3.02775 D12 -0.00713 -0.00078 0.00000 0.02271 0.02269 0.01556 D13 2.80732 -0.00148 0.00000 -0.04021 -0.04023 2.76709 D14 0.06675 -0.00068 0.00000 -0.08017 -0.08025 -0.01350 D15 -0.47972 -0.00072 0.00000 0.00674 0.00682 -0.47289 D16 3.06289 0.00008 0.00000 -0.03321 -0.03320 3.02970 D17 0.01696 -0.00003 0.00000 -0.02021 -0.02030 -0.00334 D18 -3.11646 -0.00018 0.00000 -0.02255 -0.02263 -3.13909 D19 -2.98702 -0.00008 0.00000 -0.06158 -0.06139 -3.04842 D20 0.16274 -0.00022 0.00000 -0.06392 -0.06372 0.09902 D21 0.34582 0.00048 0.00000 0.01859 0.01856 0.36439 D22 -2.96659 0.00025 0.00000 0.05763 0.05728 -2.90931 D23 -1.09345 -0.00199 0.00000 -0.00441 -0.00424 -1.09769 D24 -2.93692 0.00050 0.00000 0.05959 0.05971 -2.87721 D25 0.03385 0.00027 0.00000 0.09863 0.09843 0.13228 D26 1.90700 -0.00197 0.00000 0.03660 0.03690 1.94390 D27 -0.01224 0.00021 0.00000 0.00116 0.00126 -0.01098 D28 3.13088 0.00020 0.00000 0.00890 0.00895 3.13983 D29 3.12082 0.00036 0.00000 0.00362 0.00370 3.12452 D30 -0.01924 0.00035 0.00000 0.01136 0.01139 -0.00785 D31 -0.00014 -0.00016 0.00000 0.00987 0.00989 0.00975 D32 -3.14096 0.00010 0.00000 0.02084 0.02080 -3.12016 D33 3.13999 -0.00015 0.00000 0.00243 0.00250 -3.14070 D34 -0.00084 0.00011 0.00000 0.01340 0.01341 0.01257 D35 1.07501 -0.00196 0.00000 -0.07670 -0.07683 0.99818 D36 -1.09141 -0.00069 0.00000 -0.09047 -0.09067 -1.18208 D37 -3.03326 -0.00188 0.00000 -0.12663 -0.12629 3.12363 D38 1.78908 -0.00192 0.00000 0.07973 0.07973 1.86880 Item Value Threshold Converged? Maximum Force 0.006750 0.000450 NO RMS Force 0.001283 0.000300 NO Maximum Displacement 0.135271 0.001800 NO RMS Displacement 0.041613 0.001200 NO Predicted change in Energy=-6.230846D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.205243 0.831414 0.065104 2 6 0 -0.861960 1.687428 0.577607 3 6 0 -0.631719 3.129756 0.568605 4 6 0 0.632072 3.621752 0.030004 5 6 0 1.578672 2.778133 -0.449040 6 6 0 1.359003 1.347552 -0.424250 7 1 0 0.039905 -0.244304 0.111249 8 1 0 0.785990 4.701421 0.034266 9 1 0 2.520942 3.141884 -0.852596 10 1 0 2.156002 0.706525 -0.801117 11 6 0 -1.605063 4.014328 0.941181 12 1 0 -2.462077 3.775759 1.552723 13 1 0 -1.494010 5.072402 0.726071 14 6 0 -2.067797 1.151994 0.941881 15 1 0 -2.757561 1.641558 1.619656 16 1 0 -2.272005 0.092333 0.851701 17 16 0 -3.393189 2.112754 -0.784019 18 8 0 -4.673039 1.544539 -0.518934 19 8 0 -2.926605 3.488891 -0.605576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460939 0.000000 3 C 2.497278 1.460617 0.000000 4 C 2.823013 2.504717 1.459219 0.000000 5 C 2.437286 2.863621 2.458672 1.355444 0.000000 6 C 1.355370 2.460063 2.850437 2.430383 1.447560 7 H 1.089328 2.182301 3.470524 3.911988 3.437564 8 H 3.913461 3.477803 2.183014 1.090594 2.135642 9 H 3.397485 3.950310 3.458212 2.139413 1.087679 10 H 2.138083 3.459935 3.939490 3.392886 2.179181 11 C 3.765057 2.469585 1.366995 2.447270 3.687418 12 H 4.242261 2.805772 2.176240 3.451978 4.618438 13 H 4.616309 3.446676 2.131246 2.666292 4.010726 14 C 2.457279 1.368732 2.472488 3.771010 4.227969 15 H 3.442553 2.163625 2.799758 4.235301 4.937025 16 H 2.702172 2.146551 3.463614 4.643883 4.871669 17 S 3.912998 2.905519 3.238765 4.375206 5.027358 18 O 4.964603 3.968266 4.475256 5.723665 6.372638 19 O 4.161787 2.984619 2.602725 3.617430 4.563683 6 7 8 9 10 6 C 0.000000 7 H 2.135599 0.000000 8 H 3.433223 5.002276 0.000000 9 H 2.180185 4.307065 2.495744 0.000000 10 H 1.090024 2.492861 4.305113 2.463088 0.000000 11 C 4.214472 4.640113 2.647966 4.582871 5.303091 12 H 4.940169 4.949613 3.703040 5.569366 6.023905 13 H 4.830882 5.567608 2.411352 4.726407 5.892009 14 C 3.694254 2.661203 4.643953 5.313787 4.590966 15 H 4.605442 3.695617 4.942972 6.018771 5.556756 16 H 4.048191 2.450821 5.591353 5.930997 4.766161 17 S 4.826831 4.259502 4.983606 6.003395 5.724622 18 O 6.036000 5.080249 6.330318 7.376733 6.886051 19 O 4.794231 4.821905 3.957650 5.464174 5.797646 11 12 13 14 15 11 C 0.000000 12 H 1.079524 0.000000 13 H 1.085415 1.817083 0.000000 14 C 2.899496 2.722633 3.968048 0.000000 15 H 2.723713 2.155598 3.763740 1.083894 0.000000 16 H 3.979304 3.754356 5.042037 1.082919 1.796000 17 S 3.128848 3.015446 3.827109 2.378751 2.530553 18 O 4.200508 3.762772 4.909386 3.012533 2.872635 19 O 2.101193 2.226282 2.516568 2.931427 2.897045 16 17 18 19 16 H 0.000000 17 S 2.831030 0.000000 18 O 3.122900 1.425185 0.000000 19 O 3.753500 1.464000 2.614965 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 1.583666 -1.557267 0.131486 2 6 0 0.591879 -0.613727 0.641814 3 6 0 0.885150 0.810765 0.506847 4 6 0 2.131324 1.198172 -0.146058 5 6 0 3.005651 0.275436 -0.616525 6 6 0 2.724486 -1.136705 -0.467417 7 1 0 1.373901 -2.617066 0.270985 8 1 0 2.333208 2.266220 -0.234992 9 1 0 3.934519 0.561071 -1.105057 10 1 0 3.465473 -1.842654 -0.842554 11 6 0 -0.021037 1.767695 0.869872 12 1 0 -0.845605 1.617989 1.550349 13 1 0 0.122674 2.800043 0.567000 14 6 0 -0.609970 -1.060232 1.121001 15 1 0 -1.230958 -0.488071 1.800584 16 1 0 -0.866763 -2.112252 1.126034 17 16 0 -2.002203 -0.166050 -0.587969 18 8 0 -3.285840 -0.648917 -0.200322 19 8 0 -1.463922 1.194755 -0.546050 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9970378 0.6842103 0.5870160 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 336.6089993370 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: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Actual_exo_diels\exo_TS_jh6215_new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.001841 -0.002603 -0.000892 Ang= -0.38 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) = -0.327077672739E-02 A.U. after 16 cycles NFock= 15 Conv=0.69D-08 -V/T= 0.9999 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 0.001636684 0.000072969 -0.002300328 2 6 -0.000022274 0.000043618 0.002169525 3 6 0.001690117 -0.001153772 0.003160666 4 6 0.001943838 -0.001561483 -0.002834632 5 6 -0.001126581 0.001961105 0.000950872 6 6 -0.001700981 -0.001334243 0.001086688 7 1 -0.000059405 0.000037133 -0.000452056 8 1 -0.000039148 -0.000038474 -0.000300651 9 1 0.000034864 0.000051374 0.000204269 10 1 -0.000044003 -0.000039143 0.000067651 11 6 0.002021409 0.001981008 -0.002060786 12 1 -0.000890748 -0.000735362 -0.000057922 13 1 -0.002045382 0.000686050 0.001432328 14 6 -0.001118855 -0.000270344 -0.000765936 15 1 -0.000015360 0.000214952 -0.000248441 16 1 0.000123324 0.000152786 0.000745320 17 16 0.004762491 0.011645805 -0.000740157 18 8 0.000379340 0.000251389 0.001145125 19 8 -0.005529328 -0.011965371 -0.001201536 ------------------------------------------------------------------- Cartesian Forces: Max 0.011965371 RMS 0.002687914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012871264 RMS 0.001704557 Search for a saddle point. Step number 7 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06354 0.00473 0.01056 0.01252 0.01439 Eigenvalues --- 0.01791 0.02125 0.02186 0.02674 0.02802 Eigenvalues --- 0.02959 0.03026 0.03698 0.04340 0.05814 Eigenvalues --- 0.06858 0.08215 0.08967 0.09630 0.10479 Eigenvalues --- 0.10945 0.11028 0.11150 0.11454 0.13002 Eigenvalues --- 0.15021 0.15407 0.15701 0.16697 0.18832 Eigenvalues --- 0.23316 0.25544 0.25982 0.26238 0.26517 Eigenvalues --- 0.26716 0.26982 0.27656 0.28103 0.29318 Eigenvalues --- 0.38365 0.39281 0.45208 0.47076 0.50335 Eigenvalues --- 0.51550 0.56235 0.65467 0.70495 0.87684 Eigenvalues --- 2.43824 Eigenvectors required to have negative eigenvalues: R15 D15 D13 D21 R19 1 0.68724 0.29164 0.25810 -0.24947 -0.24907 D38 D24 A28 A23 R5 1 0.17639 -0.16695 0.16262 -0.13327 -0.12143 RFO step: Lambda0=1.843660370D-04 Lambda=-1.03019061D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02131580 RMS(Int)= 0.00042795 Iteration 2 RMS(Cart)= 0.00070359 RMS(Int)= 0.00014899 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00014899 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76077 0.00077 0.00000 0.00113 0.00115 2.76192 R2 2.56128 -0.00179 0.00000 -0.00320 -0.00320 2.55808 R3 2.05853 -0.00005 0.00000 -0.00006 -0.00006 2.05847 R4 2.76017 0.00022 0.00000 -0.00082 -0.00082 2.75935 R5 2.58653 0.00078 0.00000 0.00479 0.00479 2.59132 R6 2.75752 0.00098 0.00000 -0.00066 -0.00067 2.75686 R7 2.58325 0.00173 0.00000 0.00532 0.00532 2.58856 R8 2.56142 -0.00197 0.00000 -0.00309 -0.00311 2.55831 R9 2.06092 -0.00004 0.00000 0.00017 0.00017 2.06109 R10 2.73549 0.00108 0.00000 0.00147 0.00146 2.73695 R11 2.05542 -0.00003 0.00000 0.00010 0.00010 2.05551 R12 2.05985 -0.00003 0.00000 0.00001 0.00001 2.05985 R13 2.04001 0.00084 0.00000 0.00829 0.00829 2.04829 R14 2.05114 0.00018 0.00000 -0.00166 -0.00166 2.04948 R15 3.97068 0.00085 0.00000 -0.04648 -0.04648 3.92420 R16 2.04826 -0.00005 0.00000 0.00126 0.00126 2.04953 R17 2.04642 -0.00023 0.00000 -0.00042 -0.00042 2.04600 R18 2.69321 -0.00023 0.00000 0.00226 0.00226 2.69547 R19 2.76656 -0.01287 0.00000 -0.03136 -0.03136 2.73520 A1 2.12393 -0.00030 0.00000 -0.00074 -0.00080 2.12313 A2 2.04079 0.00027 0.00000 0.00079 0.00082 2.04161 A3 2.11829 0.00002 0.00000 -0.00002 0.00001 2.11830 A4 2.05024 -0.00011 0.00000 0.00124 0.00118 2.05142 A5 2.10332 0.00086 0.00000 -0.00273 -0.00269 2.10062 A6 2.12563 -0.00080 0.00000 0.00122 0.00124 2.12688 A7 2.06206 -0.00002 0.00000 -0.00141 -0.00157 2.06049 A8 2.12359 -0.00334 0.00000 -0.01573 -0.01575 2.10785 A9 2.09335 0.00331 0.00000 0.01511 0.01504 2.10839 A10 2.12403 -0.00027 0.00000 0.00061 0.00051 2.12454 A11 2.04269 0.00023 0.00000 -0.00120 -0.00115 2.04154 A12 2.11645 0.00004 0.00000 0.00059 0.00064 2.11709 A13 2.09793 0.00027 0.00000 0.00074 0.00064 2.09857 A14 2.12703 -0.00021 0.00000 -0.00032 -0.00027 2.12675 A15 2.05819 -0.00005 0.00000 -0.00038 -0.00034 2.05785 A16 2.10796 0.00044 0.00000 -0.00030 -0.00038 2.10758 A17 2.12151 -0.00029 0.00000 0.00048 0.00051 2.12202 A18 2.05365 -0.00014 0.00000 -0.00013 -0.00009 2.05356 A19 2.18543 -0.00256 0.00000 -0.01895 -0.01925 2.16618 A20 2.09894 0.00365 0.00000 0.03426 0.03379 2.13273 A21 1.65628 -0.00029 0.00000 0.02439 0.02416 1.68045 A22 1.99207 -0.00107 0.00000 -0.02072 -0.02097 1.97110 A23 1.43280 -0.00014 0.00000 0.00497 0.00529 1.43809 A24 1.73374 -0.00034 0.00000 0.00661 0.00588 1.73963 A25 2.15361 -0.00033 0.00000 -0.00448 -0.00453 2.14907 A26 2.12558 0.00031 0.00000 0.00052 0.00046 2.12604 A27 1.95416 -0.00007 0.00000 -0.00174 -0.00179 1.95236 A28 2.26308 -0.00123 0.00000 -0.00189 -0.00189 2.26119 A29 2.12378 -0.00066 0.00000 0.01081 0.01081 2.13459 D1 -0.02010 0.00057 0.00000 0.01296 0.01299 -0.00711 D2 3.02725 0.00005 0.00000 0.00984 0.00990 3.03715 D3 3.10176 0.00042 0.00000 0.01459 0.01460 3.11635 D4 -0.13408 -0.00010 0.00000 0.01148 0.01151 -0.12257 D5 0.00629 -0.00049 0.00000 -0.02242 -0.02243 -0.01614 D6 3.13574 -0.00027 0.00000 -0.01783 -0.01784 3.11790 D7 -3.11469 -0.00034 0.00000 -0.02413 -0.02412 -3.13881 D8 0.01475 -0.00012 0.00000 -0.01955 -0.01953 -0.00477 D9 0.01831 -0.00010 0.00000 0.01437 0.01434 0.03265 D10 3.06162 -0.00050 0.00000 -0.00858 -0.00838 3.05325 D11 -3.02775 0.00033 0.00000 0.01776 0.01771 -3.01005 D12 0.01556 -0.00007 0.00000 -0.00520 -0.00501 0.01055 D13 2.76709 0.00051 0.00000 -0.01523 -0.01523 2.75186 D14 -0.01350 0.00086 0.00000 0.00506 0.00504 -0.00846 D15 -0.47289 0.00001 0.00000 -0.01849 -0.01847 -0.49137 D16 3.02970 0.00036 0.00000 0.00180 0.00180 3.03150 D17 -0.00334 -0.00046 0.00000 -0.03385 -0.03386 -0.03720 D18 -3.13909 -0.00034 0.00000 -0.03421 -0.03424 3.10985 D19 -3.04842 0.00032 0.00000 -0.00953 -0.00934 -3.05776 D20 0.09902 0.00044 0.00000 -0.00989 -0.00972 0.08930 D21 0.36439 -0.00026 0.00000 0.03811 0.03796 0.40234 D22 -2.90931 -0.00012 0.00000 -0.01580 -0.01607 -2.92538 D23 -1.09769 0.00014 0.00000 0.01511 0.01555 -1.08214 D24 -2.87721 -0.00087 0.00000 0.01379 0.01363 -2.86358 D25 0.13228 -0.00072 0.00000 -0.04011 -0.04039 0.09188 D26 1.94390 -0.00046 0.00000 -0.00920 -0.00878 1.93512 D27 -0.01098 0.00056 0.00000 0.02556 0.02562 0.01464 D28 3.13983 0.00030 0.00000 0.02001 0.02002 -3.12333 D29 3.12452 0.00043 0.00000 0.02593 0.02601 -3.13265 D30 -0.00785 0.00017 0.00000 0.02038 0.02042 0.01257 D31 0.00975 -0.00008 0.00000 0.00302 0.00301 0.01276 D32 -3.12016 -0.00029 0.00000 -0.00139 -0.00140 -3.12156 D33 -3.14070 0.00017 0.00000 0.00836 0.00839 -3.13231 D34 0.01257 -0.00004 0.00000 0.00394 0.00397 0.01655 D35 0.99818 -0.00319 0.00000 -0.01828 -0.01826 0.97992 D36 -1.18208 -0.00064 0.00000 0.00348 0.00341 -1.17867 D37 3.12363 0.00045 0.00000 0.02448 0.02453 -3.13502 D38 1.86880 -0.00233 0.00000 0.00724 0.00724 1.87604 Item Value Threshold Converged? Maximum Force 0.012871 0.000450 NO RMS Force 0.001705 0.000300 NO Maximum Displacement 0.090134 0.001800 NO RMS Displacement 0.021316 0.001200 NO Predicted change in Energy=-4.310493D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.206746 0.832056 0.061951 2 6 0 -0.858125 1.693448 0.572021 3 6 0 -0.622783 3.134520 0.564087 4 6 0 0.636750 3.621066 0.011692 5 6 0 1.588798 2.773440 -0.444276 6 6 0 1.368241 1.342404 -0.410193 7 1 0 0.031287 -0.242519 0.094540 8 1 0 0.781206 4.701848 -0.013431 9 1 0 2.535452 3.133327 -0.841121 10 1 0 2.170375 0.698066 -0.770151 11 6 0 -1.612391 4.008238 0.929694 12 1 0 -2.452504 3.745135 1.562029 13 1 0 -1.537280 5.074953 0.748865 14 6 0 -2.069567 1.159823 0.929821 15 1 0 -2.752131 1.647149 1.617496 16 1 0 -2.275616 0.100714 0.839989 17 16 0 -3.394875 2.131104 -0.778759 18 8 0 -4.669547 1.550220 -0.509781 19 8 0 -2.941229 3.491129 -0.579957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461547 0.000000 3 C 2.498320 1.460184 0.000000 4 C 2.822411 2.502864 1.458866 0.000000 5 C 2.436248 2.861236 2.457288 1.353799 0.000000 6 C 1.353679 2.458594 2.850452 2.430096 1.448333 7 H 1.089294 2.183349 3.471697 3.911616 3.436884 8 H 3.912924 3.475720 2.182024 1.090682 2.134617 9 H 3.396212 3.947985 3.456741 2.137814 1.087731 10 H 2.136864 3.458905 3.939319 3.392229 2.179818 11 C 3.761698 2.460711 1.369808 2.459932 3.695961 12 H 4.219938 2.780572 2.171777 3.458674 4.615363 13 H 4.638496 3.453563 2.153073 2.717281 4.061146 14 C 2.458095 1.371266 2.475152 3.771582 4.227947 15 H 3.440792 2.163890 2.802868 4.237862 4.935899 16 H 2.702282 2.148928 3.465827 4.643364 4.870985 17 S 3.919948 2.907103 3.239533 4.370217 5.036017 18 O 4.961942 3.964561 4.476550 5.719888 6.377102 19 O 4.170427 2.982957 2.609827 3.628893 4.588532 6 7 8 9 10 6 C 0.000000 7 H 2.134054 0.000000 8 H 3.433350 5.002080 0.000000 9 H 2.180707 4.306117 2.494535 0.000000 10 H 1.090028 2.491604 4.304961 2.463496 0.000000 11 C 4.217361 4.633368 2.664561 4.594111 5.306226 12 H 4.925532 4.921802 3.722130 5.570381 6.007887 13 H 4.870049 5.582477 2.468942 4.783838 5.933907 14 C 3.694253 2.660422 4.643552 5.313864 4.591322 15 H 4.602376 3.692920 4.947280 6.017645 5.552719 16 H 4.047524 2.448531 5.589536 5.930366 4.766154 17 S 4.842020 4.258558 4.963276 6.014741 5.746797 18 O 6.042184 5.067243 6.315840 7.384309 6.897717 19 O 4.818440 4.819847 3.955162 5.494566 5.828025 11 12 13 14 15 11 C 0.000000 12 H 1.083910 0.000000 13 H 1.084537 1.807564 0.000000 14 C 2.884871 2.688897 3.955290 0.000000 15 H 2.710502 2.120000 3.739014 1.084563 0.000000 16 H 3.964424 3.719467 5.029562 1.082699 1.795284 17 S 3.101563 2.995405 3.801387 2.370459 2.527720 18 O 4.178533 3.745041 4.880474 2.997459 2.865516 19 O 2.076597 2.211669 2.499067 2.911051 2.874861 16 17 18 19 16 H 0.000000 17 S 2.827643 0.000000 18 O 3.107064 1.426382 0.000000 19 O 3.735532 1.447407 2.599834 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 1.592604 -1.552394 0.126615 2 6 0 0.596919 -0.610488 0.634103 3 6 0 0.887652 0.814524 0.503899 4 6 0 2.127663 1.204122 -0.158579 5 6 0 3.014816 0.284794 -0.606428 6 6 0 2.740883 -1.128971 -0.451843 7 1 0 1.377535 -2.613064 0.250251 8 1 0 2.312533 2.272875 -0.273375 9 1 0 3.947734 0.573165 -1.085661 10 1 0 3.492619 -1.832218 -0.810309 11 6 0 -0.041674 1.754951 0.862121 12 1 0 -0.849587 1.575402 1.562049 13 1 0 0.063600 2.801452 0.597591 14 6 0 -0.609346 -1.063196 1.103515 15 1 0 -1.227185 -0.497908 1.792718 16 1 0 -0.862091 -2.115979 1.105990 17 16 0 -2.001399 -0.161044 -0.589820 18 8 0 -3.278217 -0.664501 -0.201448 19 8 0 -1.483016 1.188616 -0.521372 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0143536 0.6835572 0.5859724 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 336.8229972237 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: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Actual_exo_diels\exo_TS_jh6215_new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001543 0.000362 -0.002023 Ang= -0.29 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) = -0.358086391060E-02 A.U. after 15 cycles NFock= 14 Conv=0.93D-08 -V/T= 0.9999 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 -0.000418319 -0.000195236 -0.001228004 2 6 -0.000479560 -0.001040493 0.001808402 3 6 -0.000861783 -0.000403026 0.000439569 4 6 -0.000625450 0.000463349 -0.000829527 5 6 0.000329353 0.000141802 0.000179690 6 6 0.000252745 0.000053488 0.000440021 7 1 -0.000023949 -0.000009891 -0.000010360 8 1 0.000057764 -0.000017878 0.000215778 9 1 -0.000026441 -0.000004675 -0.000072344 10 1 -0.000077644 0.000014391 -0.000206971 11 6 0.001865287 0.001386783 0.002155497 12 1 -0.000322122 -0.000509996 -0.000834200 13 1 -0.000149369 -0.000511950 -0.000777715 14 6 0.000161331 0.000463591 -0.000583973 15 1 -0.000066443 0.000094163 -0.000497501 16 1 0.000174154 0.000187012 0.000470927 17 16 -0.001275490 -0.002774360 -0.001395710 18 8 0.000863418 -0.000128245 0.000667608 19 8 0.000622518 0.002791169 0.000058813 ------------------------------------------------------------------- Cartesian Forces: Max 0.002791169 RMS 0.000868678 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 0.002956529 RMS 0.000607076 Search for a saddle point. Step number 8 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06353 0.00643 0.01051 0.01257 0.01435 Eigenvalues --- 0.01692 0.02127 0.02201 0.02648 0.02825 Eigenvalues --- 0.02987 0.03128 0.03730 0.04486 0.05961 Eigenvalues --- 0.06997 0.08238 0.08983 0.09642 0.10483 Eigenvalues --- 0.10946 0.11039 0.11150 0.11537 0.13024 Eigenvalues --- 0.15049 0.15417 0.15700 0.16797 0.18760 Eigenvalues --- 0.23464 0.25555 0.25998 0.26257 0.26523 Eigenvalues --- 0.26838 0.26982 0.27655 0.28103 0.30101 Eigenvalues --- 0.38369 0.39883 0.45215 0.47077 0.50344 Eigenvalues --- 0.51609 0.56242 0.65491 0.70521 0.87717 Eigenvalues --- 2.44271 Eigenvectors required to have negative eigenvalues: R15 D15 R19 D21 D13 1 -0.70353 -0.28519 0.25930 0.24812 -0.24743 D38 D24 A28 A23 R7 1 -0.16928 0.16653 -0.16091 0.13839 0.11979 RFO step: Lambda0=2.881755166D-07 Lambda=-1.90051043D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01353651 RMS(Int)= 0.00014246 Iteration 2 RMS(Cart)= 0.00021206 RMS(Int)= 0.00001928 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00001928 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76192 0.00022 0.00000 -0.00025 -0.00025 2.76167 R2 2.55808 0.00042 0.00000 0.00060 0.00060 2.55868 R3 2.05847 0.00001 0.00000 -0.00002 -0.00002 2.05845 R4 2.75935 0.00015 0.00000 -0.00071 -0.00071 2.75864 R5 2.59132 -0.00069 0.00000 -0.00091 -0.00091 2.59040 R6 2.75686 -0.00016 0.00000 0.00070 0.00071 2.75756 R7 2.58856 -0.00103 0.00000 -0.00015 -0.00015 2.58842 R8 2.55831 0.00012 0.00000 0.00028 0.00028 2.55859 R9 2.06109 -0.00002 0.00000 -0.00008 -0.00008 2.06102 R10 2.73695 0.00035 0.00000 -0.00003 -0.00003 2.73692 R11 2.05551 0.00000 0.00000 -0.00007 -0.00007 2.05545 R12 2.05985 0.00000 0.00000 0.00011 0.00011 2.05996 R13 2.04829 -0.00011 0.00000 -0.00073 -0.00073 2.04756 R14 2.04948 -0.00038 0.00000 -0.00100 -0.00100 2.04848 R15 3.92420 0.00038 0.00000 0.01713 0.01713 3.94133 R16 2.04953 -0.00023 0.00000 0.00040 0.00040 2.04993 R17 2.04600 -0.00026 0.00000 -0.00037 -0.00037 2.04564 R18 2.69547 -0.00059 0.00000 0.00087 0.00087 2.69634 R19 2.73520 0.00296 0.00000 0.00996 0.00996 2.74516 A1 2.12313 -0.00022 0.00000 -0.00004 -0.00005 2.12309 A2 2.04161 0.00009 0.00000 -0.00004 -0.00004 2.04157 A3 2.11830 0.00013 0.00000 0.00008 0.00008 2.11838 A4 2.05142 -0.00024 0.00000 -0.00050 -0.00053 2.05089 A5 2.10062 0.00079 0.00000 0.00187 0.00182 2.10245 A6 2.12688 -0.00059 0.00000 -0.00274 -0.00277 2.12410 A7 2.06049 0.00057 0.00000 0.00106 0.00104 2.06153 A8 2.10785 -0.00061 0.00000 0.00424 0.00422 2.11206 A9 2.10839 0.00001 0.00000 -0.00633 -0.00634 2.10205 A10 2.12454 -0.00027 0.00000 -0.00038 -0.00038 2.12415 A11 2.04154 0.00010 0.00000 0.00011 0.00011 2.04165 A12 2.11709 0.00017 0.00000 0.00027 0.00027 2.11736 A13 2.09857 -0.00007 0.00000 -0.00063 -0.00064 2.09793 A14 2.12675 0.00004 0.00000 0.00051 0.00051 2.12727 A15 2.05785 0.00003 0.00000 0.00014 0.00014 2.05799 A16 2.10758 0.00023 0.00000 0.00067 0.00066 2.10825 A17 2.12202 -0.00010 0.00000 -0.00029 -0.00029 2.12173 A18 2.05356 -0.00012 0.00000 -0.00035 -0.00035 2.05320 A19 2.16618 -0.00078 0.00000 0.00062 0.00054 2.16672 A20 2.13273 0.00067 0.00000 -0.00186 -0.00195 2.13078 A21 1.68045 -0.00175 0.00000 -0.00890 -0.00891 1.67154 A22 1.97110 0.00033 0.00000 0.00479 0.00473 1.97582 A23 1.43809 0.00019 0.00000 -0.00545 -0.00544 1.43265 A24 1.73963 0.00030 0.00000 -0.00509 -0.00511 1.73451 A25 2.14907 0.00001 0.00000 -0.00100 -0.00101 2.14806 A26 2.12604 0.00004 0.00000 0.00008 0.00007 2.12611 A27 1.95236 -0.00004 0.00000 -0.00229 -0.00230 1.95006 A28 2.26119 0.00048 0.00000 -0.00635 -0.00635 2.25484 A29 2.13459 -0.00184 0.00000 -0.00933 -0.00933 2.12526 D1 -0.00711 0.00031 0.00000 0.01213 0.01212 0.00501 D2 3.03715 -0.00018 0.00000 -0.00356 -0.00359 3.03356 D3 3.11635 0.00023 0.00000 0.01179 0.01179 3.12815 D4 -0.12257 -0.00026 0.00000 -0.00390 -0.00392 -0.12649 D5 -0.01614 -0.00022 0.00000 -0.00487 -0.00487 -0.02101 D6 3.11790 -0.00001 0.00000 0.00033 0.00033 3.11823 D7 -3.13881 -0.00014 0.00000 -0.00451 -0.00452 3.13985 D8 -0.00477 0.00008 0.00000 0.00068 0.00067 -0.00410 D9 0.03265 -0.00013 0.00000 -0.01088 -0.01087 0.02178 D10 3.05325 -0.00042 0.00000 -0.02095 -0.02098 3.03227 D11 -3.01005 0.00029 0.00000 0.00479 0.00478 -3.00527 D12 0.01055 0.00000 0.00000 -0.00528 -0.00533 0.00522 D13 2.75186 0.00064 0.00000 0.01715 0.01715 2.76901 D14 -0.00846 0.00065 0.00000 0.02819 0.02819 0.01973 D15 -0.49137 0.00015 0.00000 0.00091 0.00091 -0.49046 D16 3.03150 0.00016 0.00000 0.01195 0.01195 3.04345 D17 -0.03720 -0.00013 0.00000 0.00281 0.00281 -0.03439 D18 3.10985 0.00001 0.00000 0.00444 0.00444 3.11430 D19 -3.05776 0.00021 0.00000 0.01213 0.01209 -3.04566 D20 0.08930 0.00035 0.00000 0.01375 0.01373 0.10303 D21 0.40234 -0.00076 0.00000 -0.01276 -0.01277 0.38957 D22 -2.92538 0.00086 0.00000 0.01258 0.01257 -2.91281 D23 -1.08214 0.00022 0.00000 -0.00025 -0.00024 -1.08238 D24 -2.86358 -0.00103 0.00000 -0.02258 -0.02258 -2.88616 D25 0.09188 0.00059 0.00000 0.00276 0.00276 0.09465 D26 1.93512 -0.00005 0.00000 -0.01006 -0.01005 1.92507 D27 0.01464 0.00021 0.00000 0.00472 0.00472 0.01935 D28 -3.12333 0.00003 0.00000 0.00064 0.00064 -3.12269 D29 -3.13265 0.00007 0.00000 0.00302 0.00301 -3.12964 D30 0.01257 -0.00011 0.00000 -0.00106 -0.00106 0.01150 D31 0.01276 -0.00005 0.00000 -0.00384 -0.00383 0.00893 D32 -3.12156 -0.00025 0.00000 -0.00883 -0.00883 -3.13039 D33 -3.13231 0.00013 0.00000 0.00008 0.00008 -3.13223 D34 0.01655 -0.00008 0.00000 -0.00491 -0.00492 0.01163 D35 0.97992 -0.00111 0.00000 0.01972 0.01973 0.99964 D36 -1.17867 -0.00048 0.00000 0.01856 0.01855 -1.16012 D37 -3.13502 -0.00082 0.00000 0.01401 0.01402 -3.12099 D38 1.87604 -0.00189 0.00000 -0.03017 -0.03017 1.84587 Item Value Threshold Converged? Maximum Force 0.002957 0.000450 NO RMS Force 0.000607 0.000300 NO Maximum Displacement 0.045496 0.001800 NO RMS Displacement 0.013534 0.001200 NO Predicted change in Energy=-9.545974D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.201906 0.832787 0.055246 2 6 0 -0.857393 1.691719 0.580462 3 6 0 -0.622165 3.132440 0.574792 4 6 0 0.636885 3.621512 0.022540 5 6 0 1.587960 2.775389 -0.438662 6 6 0 1.363617 1.344739 -0.415536 7 1 0 0.022542 -0.241438 0.075515 8 1 0 0.782158 4.702269 0.003503 9 1 0 2.534525 3.136040 -0.834928 10 1 0 2.161522 0.701661 -0.787132 11 6 0 -1.611562 4.010445 0.930266 12 1 0 -2.464269 3.749171 1.545610 13 1 0 -1.533727 5.074377 0.737730 14 6 0 -2.071179 1.161387 0.933328 15 1 0 -2.754960 1.651744 1.617970 16 1 0 -2.275986 0.101481 0.852889 17 16 0 -3.383882 2.116188 -0.778891 18 8 0 -4.661291 1.551909 -0.486153 19 8 0 -2.921895 3.482299 -0.604033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461414 0.000000 3 C 2.497484 1.459808 0.000000 4 C 2.822635 2.503646 1.459240 0.000000 5 C 2.436965 2.862290 2.457484 1.353948 0.000000 6 C 1.353996 2.458717 2.849553 2.429762 1.448317 7 H 1.089284 2.183198 3.471020 3.911855 3.437464 8 H 3.913088 3.476265 2.182397 1.090642 2.134875 9 H 3.396836 3.948986 3.457169 2.138217 1.087695 10 H 2.137028 3.458955 3.938583 3.391993 2.179622 11 C 3.761893 2.463255 1.369731 2.455758 3.692732 12 H 4.223147 2.783284 2.171680 3.457339 4.615858 13 H 4.633497 3.453192 2.151421 2.708112 4.051441 14 C 2.458845 1.370782 2.472496 3.770326 4.228080 15 H 3.443233 2.163050 2.798124 4.234383 4.934904 16 H 2.703884 2.148367 3.463983 4.643804 4.873189 17 S 3.898817 2.900200 3.239183 4.367477 5.026879 18 O 4.945799 3.953082 4.465223 5.710752 6.368068 19 O 4.148818 2.978485 2.607832 3.616197 4.567916 6 7 8 9 10 6 C 0.000000 7 H 2.134378 0.000000 8 H 3.433175 5.002243 0.000000 9 H 2.180750 4.306544 2.495361 0.000000 10 H 1.090085 2.491752 4.304951 2.463253 0.000000 11 C 4.215313 4.634588 2.658460 4.590265 5.304118 12 H 4.927484 4.926497 3.718303 5.570532 6.010569 13 H 4.861566 5.578386 2.457821 4.772953 5.924586 14 C 3.694709 2.662223 4.641546 5.313990 4.592068 15 H 4.603486 3.698355 4.942006 6.016519 5.555085 16 H 4.049852 2.450538 5.589361 5.932815 4.768790 17 S 4.823475 4.229910 4.965465 6.005895 5.722976 18 O 6.028882 5.046767 6.308380 7.376373 6.882171 19 O 4.792734 4.795593 3.946826 5.472268 5.797119 11 12 13 14 15 11 C 0.000000 12 H 1.083523 0.000000 13 H 1.084010 1.809626 0.000000 14 C 2.885895 2.688128 3.954567 0.000000 15 H 2.709939 2.118712 3.739071 1.084777 0.000000 16 H 3.965785 3.717655 5.029305 1.082506 1.793901 17 S 3.106533 2.985905 3.804484 2.359349 2.521150 18 O 4.165511 3.712536 4.866962 2.979281 2.841021 19 O 2.085661 2.213957 2.502409 2.910984 2.883765 16 17 18 19 16 H 0.000000 17 S 2.819430 0.000000 18 O 3.096200 1.426842 0.000000 19 O 3.737613 1.452676 2.601115 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 1.578264 -1.554571 0.121950 2 6 0 0.591730 -0.610286 0.642342 3 6 0 0.887654 0.813388 0.513426 4 6 0 2.129427 1.200535 -0.148010 5 6 0 3.012610 0.278822 -0.599242 6 6 0 2.729064 -1.134059 -0.454360 7 1 0 1.354661 -2.614724 0.234275 8 1 0 2.319396 2.268901 -0.257583 9 1 0 3.947070 0.564255 -1.077147 10 1 0 3.473832 -1.839686 -0.822730 11 6 0 -0.038998 1.760947 0.859273 12 1 0 -0.861888 1.586084 1.542133 13 1 0 0.072135 2.803062 0.582283 14 6 0 -0.619171 -1.055261 1.105766 15 1 0 -1.237075 -0.484293 1.790551 16 1 0 -0.873840 -2.107310 1.118272 17 16 0 -1.994451 -0.167075 -0.593133 18 8 0 -3.274011 -0.647249 -0.183210 19 8 0 -1.464307 1.184726 -0.550140 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0127526 0.6864194 0.5886814 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 337.0004732668 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: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Actual_exo_diels\exo_TS_jh6215_new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001603 0.000591 0.001321 Ang= 0.25 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) = -0.369310201745E-02 A.U. after 14 cycles NFock= 13 Conv=0.63D-08 -V/T= 0.9999 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 0.000034120 -0.000145793 -0.000510501 2 6 -0.000169149 -0.000300716 0.000484831 3 6 -0.000417104 0.000531584 0.000024727 4 6 0.000023560 -0.000019223 -0.000394417 5 6 0.000049348 0.000173106 0.000147850 6 6 -0.000024224 -0.000061213 0.000272314 7 1 0.000028220 -0.000008489 0.000042826 8 1 0.000076502 -0.000013399 0.000156763 9 1 -0.000022746 0.000012444 -0.000044505 10 1 -0.000065576 -0.000005857 -0.000130492 11 6 0.001014941 0.000304113 0.000752164 12 1 -0.000113460 -0.000213254 -0.000284416 13 1 -0.000122037 -0.000147873 -0.000206199 14 6 -0.000277275 -0.000045623 0.000290190 15 1 -0.000014281 0.000046211 -0.000087945 16 1 -0.000005177 0.000003300 0.000127579 17 16 0.000209813 0.000886296 -0.001340798 18 8 0.000491744 -0.000059154 0.000609403 19 8 -0.000697220 -0.000936459 0.000090626 ------------------------------------------------------------------- Cartesian Forces: Max 0.001340798 RMS 0.000378189 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 0.001523282 RMS 0.000367077 Search for a saddle point. Step number 9 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06224 0.00770 0.00991 0.01252 0.01577 Eigenvalues --- 0.01730 0.02131 0.02209 0.02619 0.02710 Eigenvalues --- 0.02826 0.03002 0.03725 0.04489 0.05949 Eigenvalues --- 0.06990 0.08231 0.08983 0.09634 0.10476 Eigenvalues --- 0.10946 0.11032 0.11150 0.11464 0.13021 Eigenvalues --- 0.15044 0.15409 0.15699 0.16796 0.18561 Eigenvalues --- 0.23464 0.25554 0.25997 0.26257 0.26523 Eigenvalues --- 0.26846 0.26979 0.27653 0.28103 0.30204 Eigenvalues --- 0.38311 0.39979 0.45223 0.47076 0.50341 Eigenvalues --- 0.51604 0.56243 0.65422 0.70446 0.87690 Eigenvalues --- 2.44004 Eigenvectors required to have negative eigenvalues: R15 D15 D13 R19 D21 1 -0.72883 -0.28011 -0.26672 0.25524 0.25060 D24 A28 A23 D38 R7 1 0.19703 -0.15101 0.14537 -0.13376 0.11915 RFO step: Lambda0=9.240097043D-06 Lambda=-3.89451462D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00784436 RMS(Int)= 0.00003572 Iteration 2 RMS(Cart)= 0.00003792 RMS(Int)= 0.00000369 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000369 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76167 0.00018 0.00000 -0.00062 -0.00063 2.76105 R2 2.55868 0.00005 0.00000 0.00069 0.00069 2.55937 R3 2.05845 0.00000 0.00000 -0.00004 -0.00004 2.05841 R4 2.75864 0.00033 0.00000 0.00012 0.00012 2.75876 R5 2.59040 0.00035 0.00000 0.00195 0.00195 2.59235 R6 2.75756 0.00002 0.00000 -0.00077 -0.00077 2.75679 R7 2.58842 -0.00077 0.00000 0.00052 0.00052 2.58894 R8 2.55859 -0.00007 0.00000 0.00056 0.00057 2.55916 R9 2.06102 -0.00001 0.00000 -0.00001 -0.00001 2.06100 R10 2.73692 0.00026 0.00000 -0.00069 -0.00069 2.73624 R11 2.05545 0.00000 0.00000 -0.00003 -0.00003 2.05542 R12 2.05996 0.00000 0.00000 0.00010 0.00010 2.06007 R13 2.04756 -0.00002 0.00000 0.00046 0.00046 2.04802 R14 2.04848 -0.00012 0.00000 -0.00047 -0.00047 2.04801 R15 3.94133 0.00050 0.00000 -0.00391 -0.00391 3.93742 R16 2.04993 -0.00003 0.00000 0.00071 0.00071 2.05064 R17 2.04564 -0.00001 0.00000 0.00016 0.00016 2.04579 R18 2.69634 -0.00029 0.00000 0.00138 0.00138 2.69772 R19 2.74516 -0.00091 0.00000 0.00082 0.00082 2.74598 A1 2.12309 -0.00012 0.00000 -0.00032 -0.00032 2.12276 A2 2.04157 0.00007 0.00000 0.00045 0.00045 2.04202 A3 2.11838 0.00005 0.00000 -0.00016 -0.00015 2.11823 A4 2.05089 -0.00018 0.00000 -0.00023 -0.00025 2.05064 A5 2.10245 0.00039 0.00000 0.00009 0.00009 2.10253 A6 2.12410 -0.00021 0.00000 -0.00060 -0.00060 2.12350 A7 2.06153 0.00029 0.00000 0.00064 0.00064 2.06217 A8 2.11206 -0.00106 0.00000 -0.00172 -0.00172 2.11035 A9 2.10205 0.00077 0.00000 0.00069 0.00069 2.10274 A10 2.12415 -0.00019 0.00000 -0.00020 -0.00020 2.12395 A11 2.04165 0.00010 0.00000 0.00030 0.00030 2.04195 A12 2.11736 0.00009 0.00000 -0.00013 -0.00013 2.11723 A13 2.09793 0.00002 0.00000 -0.00038 -0.00038 2.09755 A14 2.12727 -0.00002 0.00000 -0.00010 -0.00010 2.12716 A15 2.05799 0.00000 0.00000 0.00048 0.00047 2.05846 A16 2.10825 0.00018 0.00000 0.00054 0.00053 2.10878 A17 2.12173 -0.00011 0.00000 -0.00066 -0.00066 2.12108 A18 2.05320 -0.00007 0.00000 0.00013 0.00013 2.05333 A19 2.16672 -0.00076 0.00000 -0.00301 -0.00301 2.16371 A20 2.13078 0.00074 0.00000 0.00118 0.00117 2.13196 A21 1.67154 -0.00068 0.00000 0.00010 0.00010 1.67164 A22 1.97582 0.00008 0.00000 0.00240 0.00240 1.97822 A23 1.43265 0.00034 0.00000 0.00052 0.00052 1.43317 A24 1.73451 -0.00016 0.00000 -0.00481 -0.00481 1.72971 A25 2.14806 -0.00006 0.00000 -0.00166 -0.00168 2.14638 A26 2.12611 0.00008 0.00000 0.00016 0.00015 2.12625 A27 1.95006 -0.00002 0.00000 -0.00186 -0.00188 1.94818 A28 2.25484 0.00004 0.00000 -0.00513 -0.00513 2.24971 A29 2.12526 -0.00002 0.00000 -0.00126 -0.00126 2.12400 D1 0.00501 0.00015 0.00000 0.00774 0.00774 0.01276 D2 3.03356 0.00014 0.00000 0.00046 0.00046 3.03402 D3 3.12815 0.00005 0.00000 0.00637 0.00637 3.13451 D4 -0.12649 0.00004 0.00000 -0.00091 -0.00091 -0.12741 D5 -0.02101 -0.00003 0.00000 -0.00191 -0.00192 -0.02292 D6 3.11823 0.00001 0.00000 0.00232 0.00232 3.12055 D7 3.13985 0.00007 0.00000 -0.00048 -0.00048 3.13937 D8 -0.00410 0.00011 0.00000 0.00375 0.00375 -0.00035 D9 0.02178 -0.00016 0.00000 -0.00781 -0.00781 0.01398 D10 3.03227 -0.00011 0.00000 -0.01107 -0.01107 3.02120 D11 -3.00527 -0.00019 0.00000 -0.00048 -0.00048 -3.00575 D12 0.00522 -0.00014 0.00000 -0.00375 -0.00375 0.00147 D13 2.76901 0.00009 0.00000 0.00392 0.00392 2.77293 D14 0.01973 0.00010 0.00000 0.01505 0.01505 0.03478 D15 -0.49046 0.00008 0.00000 -0.00365 -0.00364 -0.49410 D16 3.04345 0.00009 0.00000 0.00749 0.00749 3.05093 D17 -0.03439 0.00007 0.00000 0.00234 0.00234 -0.03205 D18 3.11430 0.00010 0.00000 0.00614 0.00614 3.12043 D19 -3.04566 0.00016 0.00000 0.00578 0.00578 -3.03989 D20 0.10303 0.00018 0.00000 0.00957 0.00958 0.11260 D21 0.38957 -0.00044 0.00000 0.00339 0.00339 0.39296 D22 -2.91281 0.00008 0.00000 0.00823 0.00823 -2.90458 D23 -1.08238 -0.00037 0.00000 0.00279 0.00279 -1.07959 D24 -2.88616 -0.00043 0.00000 0.00004 0.00004 -2.88612 D25 0.09465 0.00009 0.00000 0.00488 0.00488 0.09952 D26 1.92507 -0.00036 0.00000 -0.00056 -0.00056 1.92451 D27 0.01935 0.00004 0.00000 0.00365 0.00365 0.02301 D28 -3.12269 -0.00004 0.00000 0.00054 0.00054 -3.12215 D29 -3.12964 0.00002 0.00000 -0.00031 -0.00031 -3.12995 D30 0.01150 -0.00006 0.00000 -0.00342 -0.00342 0.00808 D31 0.00893 -0.00007 0.00000 -0.00398 -0.00398 0.00495 D32 -3.13039 -0.00011 0.00000 -0.00805 -0.00806 -3.13845 D33 -3.13223 0.00001 0.00000 -0.00099 -0.00099 -3.13322 D34 0.01163 -0.00003 0.00000 -0.00506 -0.00506 0.00657 D35 0.99964 -0.00124 0.00000 0.00583 0.00583 1.00547 D36 -1.16012 -0.00055 0.00000 0.00886 0.00886 -1.15126 D37 -3.12099 -0.00069 0.00000 0.00596 0.00596 -3.11503 D38 1.84587 -0.00152 0.00000 -0.02007 -0.02007 1.82580 Item Value Threshold Converged? Maximum Force 0.001523 0.000450 NO RMS Force 0.000367 0.000300 NO Maximum Displacement 0.037319 0.001800 NO RMS Displacement 0.007848 0.001200 NO Predicted change in Energy=-1.488229D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.198730 0.834020 0.050354 2 6 0 -0.857297 1.692651 0.581696 3 6 0 -0.621134 3.133284 0.576245 4 6 0 0.639074 3.622142 0.027540 5 6 0 1.590292 2.775652 -0.433575 6 6 0 1.362046 1.345889 -0.417599 7 1 0 0.016893 -0.239866 0.064545 8 1 0 0.787214 4.702587 0.014170 9 1 0 2.538169 3.136074 -0.826860 10 1 0 2.156682 0.702520 -0.795799 11 6 0 -1.613723 4.010563 0.925625 12 1 0 -2.467338 3.746246 1.538837 13 1 0 -1.540248 5.073444 0.727070 14 6 0 -2.073396 1.163524 0.932410 15 1 0 -2.755695 1.654938 1.618364 16 1 0 -2.277222 0.102875 0.858428 17 16 0 -3.379336 2.110419 -0.779238 18 8 0 -4.655326 1.551895 -0.466405 19 8 0 -2.915578 3.477261 -0.611294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461083 0.000000 3 C 2.497069 1.459872 0.000000 4 C 2.822773 2.503827 1.458830 0.000000 5 C 2.437328 2.862578 2.457243 1.354247 0.000000 6 C 1.354362 2.458520 2.848774 2.429437 1.447955 7 H 1.089265 2.183180 3.470887 3.911980 3.437594 8 H 3.913239 3.476524 2.182220 1.090636 2.135062 9 H 3.397342 3.949264 3.456864 2.138415 1.087680 10 H 2.137018 3.458601 3.937942 3.391934 2.179422 11 C 3.760520 2.462354 1.370006 2.456120 3.692985 12 H 4.219545 2.779497 2.170432 3.456765 4.614848 13 H 4.631922 3.452146 2.152147 2.710178 4.053051 14 C 2.459502 1.371813 2.473029 3.771085 4.229359 15 H 3.444007 2.163335 2.797833 4.233801 4.934983 16 H 2.705161 2.149455 3.464915 4.645471 4.875518 17 S 3.888441 2.896093 3.239022 4.368503 5.025855 18 O 4.933988 3.942506 4.456749 5.706188 6.364464 19 O 4.138045 2.973984 2.606346 3.614506 4.563628 6 7 8 9 10 6 C 0.000000 7 H 2.134601 0.000000 8 H 3.432824 5.002377 0.000000 9 H 2.180716 4.306786 2.495423 0.000000 10 H 1.090140 2.491381 4.304885 2.463470 0.000000 11 C 4.214255 4.633197 2.659726 4.590658 5.303056 12 H 4.924789 4.922808 3.719047 5.569913 6.008025 13 H 4.860889 5.576279 2.462284 4.775100 5.923799 14 C 3.695679 2.663081 4.642329 5.315309 4.592689 15 H 4.603961 3.700254 4.941033 6.016467 5.555784 16 H 4.051865 2.451670 5.591145 5.935359 4.770278 17 S 4.816222 4.215470 4.970812 6.005922 5.712264 18 O 6.021096 5.032092 6.307064 7.374681 6.872656 19 O 4.783131 4.782592 3.950101 5.468659 5.784554 11 12 13 14 15 11 C 0.000000 12 H 1.083767 0.000000 13 H 1.083761 1.811054 0.000000 14 C 2.883917 2.682051 3.951440 0.000000 15 H 2.707944 2.112592 3.736027 1.085151 0.000000 16 H 3.964187 3.711234 5.026623 1.082588 1.793137 17 S 3.103948 2.980124 3.798779 2.351984 2.518906 18 O 4.151403 3.690997 4.850711 2.962074 2.822318 19 O 2.083592 2.212766 2.496107 2.906144 2.884060 16 17 18 19 16 H 0.000000 17 S 2.815464 0.000000 18 O 3.083865 1.427572 0.000000 19 O 3.735514 1.453112 2.598990 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 1.570824 -1.554871 0.118729 2 6 0 0.588588 -0.609045 0.643502 3 6 0 0.887729 0.814051 0.514891 4 6 0 2.132349 1.199227 -0.141420 5 6 0 3.014928 0.275760 -0.591143 6 6 0 2.724810 -1.136123 -0.453340 7 1 0 1.342680 -2.614659 0.225017 8 1 0 2.327235 2.267256 -0.245439 9 1 0 3.951949 0.559649 -1.064901 10 1 0 3.465369 -1.843533 -0.826903 11 6 0 -0.041593 1.762027 0.853444 12 1 0 -0.866855 1.585368 1.533360 13 1 0 0.066696 2.802648 0.570746 14 6 0 -0.625991 -1.050989 1.103236 15 1 0 -1.242396 -0.477900 1.788194 16 1 0 -0.880887 -2.102974 1.122021 17 16 0 -1.991182 -0.169275 -0.596959 18 8 0 -3.269111 -0.640348 -0.169232 19 8 0 -1.457734 1.181888 -0.560536 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0162876 0.6878454 0.5898559 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 337.1466862764 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: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Actual_exo_diels\exo_TS_jh6215_new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000726 0.000443 0.000520 Ang= 0.11 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) = -0.371094005266E-02 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 0.9999 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 0.000307948 -0.000020849 -0.000093880 2 6 -0.000476390 -0.000127426 0.000054080 3 6 -0.000325609 0.000000175 -0.000211464 4 6 0.000298515 -0.000114144 -0.000070994 5 6 -0.000173463 0.000273277 0.000029664 6 6 -0.000231832 -0.000217323 0.000055265 7 1 0.000017551 -0.000001297 0.000025196 8 1 0.000018364 -0.000005610 0.000044871 9 1 -0.000001511 0.000001884 0.000006698 10 1 -0.000006665 -0.000003958 -0.000010514 11 6 0.000316130 0.000078269 0.000288297 12 1 -0.000090328 0.000052725 -0.000125082 13 1 0.000003031 -0.000041733 -0.000007240 14 6 0.000184624 0.000199134 0.000437812 15 1 0.000054664 -0.000021298 -0.000025004 16 1 -0.000033754 0.000074579 -0.000130143 17 16 0.000005361 0.000180726 -0.000961498 18 8 0.000381183 -0.000027308 0.000353842 19 8 -0.000247821 -0.000279824 0.000340092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000961498 RMS 0.000222262 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 0.000954591 RMS 0.000242742 Search for a saddle point. Step number 10 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05863 0.00811 0.00976 0.01259 0.01615 Eigenvalues --- 0.01701 0.02189 0.02218 0.02563 0.02682 Eigenvalues --- 0.02826 0.03003 0.03762 0.04478 0.05948 Eigenvalues --- 0.07084 0.08221 0.08990 0.09629 0.10488 Eigenvalues --- 0.10946 0.11014 0.11151 0.11363 0.13015 Eigenvalues --- 0.15012 0.15380 0.15698 0.16795 0.18033 Eigenvalues --- 0.23481 0.25555 0.25987 0.26257 0.26524 Eigenvalues --- 0.26849 0.26976 0.27649 0.28104 0.30323 Eigenvalues --- 0.38144 0.40090 0.45234 0.47076 0.50325 Eigenvalues --- 0.51565 0.56238 0.65028 0.70056 0.87390 Eigenvalues --- 2.43792 Eigenvectors required to have negative eigenvalues: R15 D13 D15 R19 D21 1 -0.73246 -0.29486 -0.28283 0.25075 0.23969 D24 A23 A28 D38 R7 1 0.19383 0.14494 -0.14052 -0.12372 0.11712 RFO step: Lambda0=1.202553613D-06 Lambda=-1.23827345D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00328846 RMS(Int)= 0.00000712 Iteration 2 RMS(Cart)= 0.00000935 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76105 0.00012 0.00000 0.00078 0.00078 2.76183 R2 2.55937 -0.00017 0.00000 -0.00080 -0.00080 2.55857 R3 2.05841 0.00000 0.00000 0.00000 0.00000 2.05841 R4 2.75876 -0.00009 0.00000 -0.00047 -0.00047 2.75829 R5 2.59235 -0.00021 0.00000 -0.00111 -0.00111 2.59124 R6 2.75679 0.00005 0.00000 0.00050 0.00050 2.75729 R7 2.58894 -0.00032 0.00000 0.00048 0.00048 2.58942 R8 2.55916 -0.00020 0.00000 -0.00074 -0.00074 2.55842 R9 2.06100 0.00000 0.00000 0.00002 0.00002 2.06102 R10 2.73624 0.00024 0.00000 0.00061 0.00061 2.73684 R11 2.05542 0.00000 0.00000 -0.00001 -0.00001 2.05541 R12 2.06007 0.00000 0.00000 0.00002 0.00002 2.06009 R13 2.04802 -0.00001 0.00000 0.00017 0.00017 2.04819 R14 2.04801 -0.00004 0.00000 -0.00012 -0.00012 2.04789 R15 3.93742 0.00014 0.00000 -0.00495 -0.00495 3.93247 R16 2.05064 -0.00006 0.00000 -0.00024 -0.00024 2.05040 R17 2.04579 -0.00006 0.00000 -0.00009 -0.00009 2.04570 R18 2.69772 -0.00025 0.00000 0.00020 0.00020 2.69793 R19 2.74598 -0.00020 0.00000 0.00077 0.00077 2.74675 A1 2.12276 -0.00008 0.00000 0.00002 0.00002 2.12279 A2 2.04202 0.00005 0.00000 -0.00020 -0.00020 2.04182 A3 2.11823 0.00003 0.00000 0.00019 0.00019 2.11841 A4 2.05064 -0.00005 0.00000 0.00001 0.00000 2.05065 A5 2.10253 0.00033 0.00000 -0.00026 -0.00026 2.10227 A6 2.12350 -0.00027 0.00000 -0.00010 -0.00011 2.12340 A7 2.06217 0.00017 0.00000 -0.00016 -0.00016 2.06201 A8 2.11035 -0.00074 0.00000 0.00013 0.00013 2.11048 A9 2.10274 0.00057 0.00000 -0.00010 -0.00009 2.10264 A10 2.12395 -0.00014 0.00000 0.00019 0.00019 2.12414 A11 2.04195 0.00007 0.00000 -0.00035 -0.00035 2.04161 A12 2.11723 0.00007 0.00000 0.00015 0.00015 2.11738 A13 2.09755 0.00004 0.00000 -0.00002 -0.00002 2.09754 A14 2.12716 -0.00002 0.00000 0.00022 0.00022 2.12738 A15 2.05846 -0.00002 0.00000 -0.00020 -0.00020 2.05826 A16 2.10878 0.00006 0.00000 -0.00004 -0.00004 2.10874 A17 2.12108 -0.00004 0.00000 0.00024 0.00024 2.12132 A18 2.05333 -0.00003 0.00000 -0.00021 -0.00021 2.05312 A19 2.16371 -0.00038 0.00000 -0.00027 -0.00027 2.16343 A20 2.13196 0.00046 0.00000 -0.00010 -0.00010 2.13186 A21 1.67164 -0.00066 0.00000 0.00025 0.00025 1.67189 A22 1.97822 -0.00004 0.00000 0.00025 0.00025 1.97847 A23 1.43317 0.00034 0.00000 0.00152 0.00152 1.43470 A24 1.72971 0.00008 0.00000 -0.00092 -0.00092 1.72878 A25 2.14638 -0.00001 0.00000 0.00059 0.00059 2.14697 A26 2.12625 0.00002 0.00000 0.00010 0.00010 2.12636 A27 1.94818 0.00002 0.00000 -0.00034 -0.00034 1.94784 A28 2.24971 0.00008 0.00000 -0.00183 -0.00183 2.24788 A29 2.12400 0.00011 0.00000 0.00031 0.00031 2.12431 D1 0.01276 0.00003 0.00000 0.00383 0.00383 0.01658 D2 3.03402 0.00009 0.00000 0.00052 0.00052 3.03454 D3 3.13451 -0.00001 0.00000 0.00443 0.00443 3.13894 D4 -0.12741 0.00006 0.00000 0.00112 0.00112 -0.12629 D5 -0.02292 0.00004 0.00000 -0.00076 -0.00076 -0.02368 D6 3.12055 0.00000 0.00000 0.00049 0.00049 3.12104 D7 3.13937 0.00007 0.00000 -0.00138 -0.00138 3.13799 D8 -0.00035 0.00003 0.00000 -0.00013 -0.00013 -0.00048 D9 0.01398 -0.00009 0.00000 -0.00406 -0.00406 0.00992 D10 3.02120 -0.00002 0.00000 -0.00510 -0.00510 3.01610 D11 -3.00575 -0.00020 0.00000 -0.00070 -0.00070 -3.00645 D12 0.00147 -0.00013 0.00000 -0.00174 -0.00174 -0.00027 D13 2.77293 -0.00006 0.00000 0.00337 0.00337 2.77630 D14 0.03478 -0.00016 0.00000 0.00235 0.00235 0.03712 D15 -0.49410 0.00003 0.00000 -0.00007 -0.00007 -0.49417 D16 3.05093 -0.00008 0.00000 -0.00109 -0.00109 3.04984 D17 -0.03205 0.00010 0.00000 0.00139 0.00139 -0.03067 D18 3.12043 0.00005 0.00000 0.00219 0.00219 3.12262 D19 -3.03989 0.00013 0.00000 0.00240 0.00240 -3.03748 D20 0.11260 0.00008 0.00000 0.00321 0.00321 0.11581 D21 0.39296 -0.00029 0.00000 0.00251 0.00251 0.39547 D22 -2.90458 -0.00002 0.00000 0.00149 0.00149 -2.90309 D23 -1.07959 -0.00025 0.00000 0.00052 0.00052 -1.07907 D24 -2.88612 -0.00025 0.00000 0.00144 0.00144 -2.88468 D25 0.09952 0.00001 0.00000 0.00042 0.00042 0.09995 D26 1.92451 -0.00021 0.00000 -0.00055 -0.00055 1.92396 D27 0.02301 -0.00003 0.00000 0.00176 0.00176 0.02477 D28 -3.12215 -0.00004 0.00000 0.00180 0.00180 -3.12035 D29 -3.12995 0.00002 0.00000 0.00092 0.00092 -3.12903 D30 0.00808 0.00002 0.00000 0.00096 0.00096 0.00904 D31 0.00495 -0.00004 0.00000 -0.00213 -0.00213 0.00282 D32 -3.13845 0.00000 0.00000 -0.00333 -0.00333 3.14140 D33 -3.13322 -0.00004 0.00000 -0.00217 -0.00217 -3.13539 D34 0.00657 0.00000 0.00000 -0.00337 -0.00337 0.00320 D35 1.00547 -0.00084 0.00000 -0.00122 -0.00122 1.00425 D36 -1.15126 -0.00053 0.00000 -0.00097 -0.00097 -1.15222 D37 -3.11503 -0.00052 0.00000 -0.00147 -0.00147 -3.11650 D38 1.82580 -0.00095 0.00000 -0.00949 -0.00949 1.81631 Item Value Threshold Converged? Maximum Force 0.000955 0.000450 NO RMS Force 0.000243 0.000300 YES Maximum Displacement 0.013509 0.001800 NO RMS Displacement 0.003293 0.001200 NO Predicted change in Energy=-5.590147D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.197320 0.834251 0.048600 2 6 0 -0.857548 1.692983 0.583205 3 6 0 -0.621670 3.133407 0.577000 4 6 0 0.639313 3.621970 0.029107 5 6 0 1.590239 2.775654 -0.431776 6 6 0 1.360575 1.345764 -0.418670 7 1 0 0.013725 -0.239375 0.059558 8 1 0 0.787976 4.702372 0.017159 9 1 0 2.539178 3.135660 -0.822862 10 1 0 2.154100 0.702657 -0.799672 11 6 0 -1.615202 4.011113 0.923619 12 1 0 -2.468875 3.747578 1.537247 13 1 0 -1.541873 5.073550 0.723006 14 6 0 -2.073203 1.164212 0.933690 15 1 0 -2.756072 1.655423 1.619020 16 1 0 -2.277354 0.103698 0.859389 17 16 0 -3.375676 2.109034 -0.781103 18 8 0 -4.649114 1.549531 -0.459256 19 8 0 -2.913033 3.476636 -0.612746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461495 0.000000 3 C 2.497212 1.459622 0.000000 4 C 2.822608 2.503720 1.459096 0.000000 5 C 2.437218 2.862521 2.457266 1.353855 0.000000 6 C 1.353939 2.458533 2.848916 2.429370 1.448276 7 H 1.089266 2.183421 3.470897 3.911812 3.437616 8 H 3.913083 3.476288 2.182241 1.090647 2.134809 9 H 3.397092 3.949189 3.456961 2.138185 1.087676 10 H 2.136790 3.458774 3.938104 3.391731 2.179588 11 C 3.760764 2.462448 1.370263 2.456507 3.693008 12 H 4.220443 2.779916 2.170587 3.457037 4.614987 13 H 4.631551 3.451967 2.152265 2.710379 4.052650 14 C 2.459173 1.371224 2.472226 3.770490 4.228718 15 H 3.444280 2.163034 2.797483 4.233648 4.934684 16 H 2.704643 2.148942 3.464125 4.644842 4.874908 17 S 3.883269 2.894030 3.237025 4.366413 5.022622 18 O 4.925186 3.934880 4.450033 5.700962 6.358747 19 O 4.134474 2.972665 2.604543 3.612792 4.561095 6 7 8 9 10 6 C 0.000000 7 H 2.134332 0.000000 8 H 3.432875 5.002212 0.000000 9 H 2.180873 4.306674 2.495382 0.000000 10 H 1.090152 2.491366 4.304791 2.463398 0.000000 11 C 4.214389 4.633212 2.659845 4.590805 5.303136 12 H 4.925344 4.923684 3.718787 5.570024 6.008713 13 H 4.860454 5.575591 2.462558 4.774946 5.923130 14 C 3.694952 2.662599 4.641653 5.314711 4.592131 15 H 4.603787 3.700534 4.940660 6.016109 5.555864 16 H 4.051011 2.450810 5.590474 5.934791 4.769593 17 S 4.811031 4.208299 4.969771 6.003433 5.705845 18 O 6.013279 5.021097 6.303120 7.370181 6.864167 19 O 4.779331 4.777724 3.949263 5.466903 5.779770 11 12 13 14 15 11 C 0.000000 12 H 1.083858 0.000000 13 H 1.083695 1.811221 0.000000 14 C 2.883524 2.682278 3.950901 0.000000 15 H 2.708217 2.113358 3.736403 1.085023 0.000000 16 H 3.963642 3.711338 5.025829 1.082538 1.792780 17 S 3.102136 2.980245 3.796516 2.351519 2.519973 18 O 4.144436 3.683867 4.844729 2.953656 2.813193 19 O 2.080972 2.212048 2.492879 2.905870 2.884828 16 17 18 19 16 H 0.000000 17 S 2.814053 0.000000 18 O 3.074817 1.427681 0.000000 19 O 3.734699 1.453519 2.598321 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 1.567506 -1.554995 0.117737 2 6 0 0.586845 -0.608349 0.645119 3 6 0 0.886360 0.814337 0.515691 4 6 0 2.132245 1.198563 -0.139366 5 6 0 3.014318 0.274822 -0.588336 6 6 0 2.721893 -1.137173 -0.453198 7 1 0 1.336888 -2.614552 0.220957 8 1 0 2.328276 2.266520 -0.242080 9 1 0 3.952846 0.557896 -1.059581 10 1 0 3.461016 -1.844873 -0.829082 11 6 0 -0.043757 1.763067 0.850975 12 1 0 -0.869386 1.587709 1.530926 13 1 0 0.064843 2.803008 0.566153 14 6 0 -0.627689 -1.049343 1.104126 15 1 0 -1.244734 -0.476080 1.788159 16 1 0 -0.883416 -2.101078 1.122658 17 16 0 -1.988578 -0.169731 -0.599960 18 8 0 -3.263855 -0.640586 -0.163800 19 8 0 -1.455572 1.182033 -0.563105 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0155952 0.6890870 0.5908003 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 337.2326783526 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: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Actual_exo_diels\exo_TS_jh6215_new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000295 0.000200 0.000100 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.371787367470E-02 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 0.9999 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 -0.000145558 -0.000065179 0.000210812 2 6 0.000191946 0.000036086 -0.000380425 3 6 -0.000080837 0.000156018 -0.000289288 4 6 -0.000143528 0.000122573 0.000228558 5 6 0.000101367 -0.000169261 -0.000089292 6 6 0.000143601 0.000131081 -0.000148830 7 1 0.000025439 -0.000008055 0.000072184 8 1 0.000015462 0.000002178 0.000032862 9 1 -0.000010236 -0.000000072 -0.000030685 10 1 0.000010260 -0.000001147 0.000017158 11 6 0.000295354 -0.000081058 0.000239767 12 1 -0.000071407 0.000064652 -0.000120558 13 1 0.000016872 -0.000002508 0.000002140 14 6 -0.000360500 -0.000079131 0.000430806 15 1 0.000019611 0.000007266 0.000070219 16 1 -0.000054162 -0.000007229 -0.000084746 17 16 0.000072168 0.000190717 -0.000634167 18 8 0.000177779 -0.000042486 0.000200066 19 8 -0.000203629 -0.000254445 0.000273420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000634167 RMS 0.000176795 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 0.000542798 RMS 0.000173519 Search for a saddle point. Step number 11 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05792 0.00735 0.00929 0.01256 0.01579 Eigenvalues --- 0.01951 0.02157 0.02282 0.02638 0.02729 Eigenvalues --- 0.02841 0.03012 0.03724 0.04441 0.05945 Eigenvalues --- 0.07056 0.08158 0.09042 0.09687 0.10519 Eigenvalues --- 0.10923 0.10953 0.11151 0.11193 0.13016 Eigenvalues --- 0.14969 0.15355 0.15694 0.16787 0.17322 Eigenvalues --- 0.23676 0.25555 0.25976 0.26255 0.26543 Eigenvalues --- 0.26837 0.26973 0.27652 0.28104 0.30537 Eigenvalues --- 0.37892 0.40219 0.45255 0.47075 0.50286 Eigenvalues --- 0.51479 0.56229 0.64314 0.69619 0.86605 Eigenvalues --- 2.43381 Eigenvectors required to have negative eigenvalues: R15 D13 D15 R19 D21 1 -0.70663 -0.32848 -0.29638 0.24350 0.22276 D24 D38 A28 A23 R5 1 0.16498 -0.14391 -0.13280 0.13097 0.12305 RFO step: Lambda0=5.696876066D-08 Lambda=-7.87384984D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00370602 RMS(Int)= 0.00000718 Iteration 2 RMS(Cart)= 0.00000892 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76183 -0.00006 0.00000 -0.00088 -0.00088 2.76094 R2 2.55857 0.00025 0.00000 0.00107 0.00107 2.55964 R3 2.05841 0.00000 0.00000 -0.00003 -0.00003 2.05838 R4 2.75829 0.00000 0.00000 0.00042 0.00042 2.75870 R5 2.59124 0.00049 0.00000 0.00137 0.00137 2.59261 R6 2.75729 -0.00012 0.00000 -0.00093 -0.00093 2.75636 R7 2.58942 -0.00030 0.00000 0.00025 0.00025 2.58967 R8 2.55842 0.00021 0.00000 0.00106 0.00106 2.55948 R9 2.06102 0.00000 0.00000 -0.00005 -0.00005 2.06097 R10 2.73684 0.00001 0.00000 -0.00079 -0.00079 2.73605 R11 2.05541 0.00000 0.00000 -0.00002 -0.00002 2.05539 R12 2.06009 0.00000 0.00000 0.00001 0.00001 2.06009 R13 2.04819 -0.00003 0.00000 -0.00002 -0.00002 2.04818 R14 2.04789 0.00000 0.00000 0.00009 0.00009 2.04798 R15 3.93247 0.00012 0.00000 -0.00277 -0.00277 3.92970 R16 2.05040 0.00004 0.00000 0.00007 0.00007 2.05047 R17 2.04570 0.00002 0.00000 -0.00001 -0.00001 2.04569 R18 2.69793 -0.00010 0.00000 0.00040 0.00040 2.69832 R19 2.74675 -0.00017 0.00000 -0.00046 -0.00046 2.74629 A1 2.12279 -0.00006 0.00000 -0.00019 -0.00019 2.12260 A2 2.04182 0.00002 0.00000 0.00042 0.00042 2.04224 A3 2.11841 0.00003 0.00000 -0.00022 -0.00022 2.11820 A4 2.05065 -0.00003 0.00000 -0.00006 -0.00007 2.05058 A5 2.10227 0.00025 0.00000 0.00063 0.00063 2.10290 A6 2.12340 -0.00020 0.00000 -0.00064 -0.00064 2.12276 A7 2.06201 0.00019 0.00000 0.00053 0.00052 2.06253 A8 2.11048 -0.00054 0.00000 -0.00033 -0.00033 2.11015 A9 2.10264 0.00036 0.00000 0.00017 0.00017 2.10282 A10 2.12414 -0.00012 0.00000 -0.00038 -0.00038 2.12376 A11 2.04161 0.00006 0.00000 0.00057 0.00057 2.04218 A12 2.11738 0.00006 0.00000 -0.00020 -0.00020 2.11718 A13 2.09754 0.00000 0.00000 0.00001 0.00001 2.09754 A14 2.12738 0.00000 0.00000 -0.00032 -0.00032 2.12706 A15 2.05826 0.00000 0.00000 0.00031 0.00031 2.05858 A16 2.10874 0.00003 0.00000 0.00016 0.00016 2.10889 A17 2.12132 -0.00001 0.00000 -0.00042 -0.00042 2.12090 A18 2.05312 -0.00001 0.00000 0.00027 0.00027 2.05339 A19 2.16343 -0.00021 0.00000 0.00061 0.00061 2.16404 A20 2.13186 0.00027 0.00000 -0.00039 -0.00039 2.13147 A21 1.67189 -0.00038 0.00000 0.00051 0.00051 1.67241 A22 1.97847 -0.00004 0.00000 -0.00010 -0.00010 1.97837 A23 1.43470 0.00020 0.00000 -0.00017 -0.00017 1.43452 A24 1.72878 0.00002 0.00000 -0.00116 -0.00116 1.72763 A25 2.14697 -0.00005 0.00000 -0.00033 -0.00033 2.14664 A26 2.12636 0.00005 0.00000 0.00037 0.00037 2.12673 A27 1.94784 0.00001 0.00000 0.00007 0.00007 1.94791 A28 2.24788 0.00007 0.00000 -0.00107 -0.00107 2.24681 A29 2.12431 0.00026 0.00000 0.00178 0.00178 2.12609 D1 0.01658 -0.00004 0.00000 0.00286 0.00286 0.01945 D2 3.03454 0.00008 0.00000 0.00219 0.00219 3.03673 D3 3.13894 -0.00007 0.00000 0.00379 0.00379 -3.14045 D4 -0.12629 0.00006 0.00000 0.00312 0.00312 -0.12317 D5 -0.02368 0.00007 0.00000 0.00152 0.00152 -0.02216 D6 3.12104 0.00001 0.00000 0.00191 0.00191 3.12294 D7 3.13799 0.00009 0.00000 0.00055 0.00055 3.13853 D8 -0.00048 0.00003 0.00000 0.00093 0.00093 0.00045 D9 0.00992 -0.00003 0.00000 -0.00550 -0.00550 0.00442 D10 3.01610 0.00005 0.00000 -0.00244 -0.00244 3.01366 D11 -3.00645 -0.00019 0.00000 -0.00491 -0.00491 -3.01136 D12 -0.00027 -0.00011 0.00000 -0.00185 -0.00185 -0.00212 D13 2.77630 -0.00012 0.00000 0.00258 0.00258 2.77887 D14 0.03712 -0.00015 0.00000 0.00222 0.00222 0.03935 D15 -0.49417 0.00002 0.00000 0.00192 0.00192 -0.49225 D16 3.04984 -0.00001 0.00000 0.00157 0.00156 3.05140 D17 -0.03067 0.00009 0.00000 0.00403 0.00403 -0.02663 D18 3.12262 0.00003 0.00000 0.00488 0.00488 3.12750 D19 -3.03748 0.00008 0.00000 0.00103 0.00103 -3.03645 D20 0.11581 0.00003 0.00000 0.00188 0.00188 0.11768 D21 0.39547 -0.00023 0.00000 0.00129 0.00129 0.39676 D22 -2.90309 -0.00006 0.00000 0.00229 0.00229 -2.90080 D23 -1.07907 -0.00021 0.00000 0.00113 0.00113 -1.07794 D24 -2.88468 -0.00016 0.00000 0.00444 0.00444 -2.88023 D25 0.09995 0.00001 0.00000 0.00545 0.00545 0.10539 D26 1.92396 -0.00015 0.00000 0.00429 0.00429 1.92825 D27 0.02477 -0.00007 0.00000 0.00034 0.00034 0.02510 D28 -3.12035 -0.00005 0.00000 0.00134 0.00134 -3.11901 D29 -3.12903 -0.00001 0.00000 -0.00054 -0.00054 -3.12957 D30 0.00904 0.00000 0.00000 0.00046 0.00046 0.00950 D31 0.00282 -0.00001 0.00000 -0.00323 -0.00323 -0.00041 D32 3.14140 0.00004 0.00000 -0.00360 -0.00360 3.13780 D33 -3.13539 -0.00003 0.00000 -0.00419 -0.00419 -3.13958 D34 0.00320 0.00003 0.00000 -0.00456 -0.00456 -0.00136 D35 1.00425 -0.00053 0.00000 -0.00247 -0.00247 1.00178 D36 -1.15222 -0.00036 0.00000 -0.00303 -0.00303 -1.15526 D37 -3.11650 -0.00034 0.00000 -0.00301 -0.00301 -3.11951 D38 1.81631 -0.00053 0.00000 -0.00673 -0.00673 1.80958 Item Value Threshold Converged? Maximum Force 0.000543 0.000450 NO RMS Force 0.000174 0.000300 YES Maximum Displacement 0.011603 0.001800 NO RMS Displacement 0.003707 0.001200 NO Predicted change in Energy=-3.908451D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.195854 0.834599 0.046164 2 6 0 -0.857688 1.693104 0.582465 3 6 0 -0.621860 3.133755 0.575302 4 6 0 0.640306 3.622300 0.031439 5 6 0 1.591478 2.775467 -0.429640 6 6 0 1.359836 1.346289 -0.420738 7 1 0 0.011297 -0.238870 0.054281 8 1 0 0.790923 4.702435 0.022979 9 1 0 2.542074 3.135398 -0.816722 10 1 0 2.151789 0.703008 -0.804715 11 6 0 -1.615959 4.011384 0.921008 12 1 0 -2.469406 3.748827 1.535354 13 1 0 -1.543482 5.073418 0.717702 14 6 0 -2.073763 1.164945 0.935250 15 1 0 -2.755890 1.658074 1.620000 16 1 0 -2.278512 0.104385 0.863388 17 16 0 -3.374912 2.107301 -0.782916 18 8 0 -4.645551 1.545392 -0.453358 19 8 0 -2.913728 3.474909 -0.612728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461027 0.000000 3 C 2.496951 1.459843 0.000000 4 C 2.822948 2.503880 1.458604 0.000000 5 C 2.437443 2.862565 2.457060 1.354418 0.000000 6 C 1.354504 2.458478 2.848552 2.429489 1.447856 7 H 1.089248 2.183263 3.470872 3.912136 3.437642 8 H 3.913414 3.476639 2.182149 1.090619 2.135172 9 H 3.397499 3.949218 3.456619 2.138498 1.087666 10 H 2.137053 3.458542 3.937780 3.392050 2.179385 11 C 3.760317 2.462521 1.370393 2.456308 3.693154 12 H 4.220666 2.780581 2.171046 3.456599 4.615128 13 H 4.630749 3.451829 2.152198 2.710282 4.052769 14 C 2.459830 1.371950 2.472609 3.771159 4.229739 15 H 3.444977 2.163534 2.796983 4.232713 4.934491 16 H 2.706206 2.149811 3.464762 4.646221 4.876825 17 S 3.880401 2.893483 3.236922 4.368109 5.023572 18 O 4.918735 3.929714 4.446474 5.699900 6.357215 19 O 4.132176 2.971635 2.603932 3.614946 4.562852 6 7 8 9 10 6 C 0.000000 7 H 2.134697 0.000000 8 H 3.432822 5.002529 0.000000 9 H 2.180688 4.306874 2.495443 0.000000 10 H 1.090155 2.491328 4.304934 2.463532 0.000000 11 C 4.214068 4.632908 2.660279 4.590893 5.302773 12 H 4.925605 4.924347 3.718385 5.569874 6.009025 13 H 4.859711 5.574752 2.463679 4.775159 5.922269 14 C 3.696105 2.663508 4.642467 5.315830 4.593055 15 H 4.604458 3.702323 4.939483 6.015691 5.556682 16 H 4.053256 2.452692 5.591939 5.936991 4.771634 17 S 4.809174 4.203787 4.973769 6.005735 5.702363 18 O 6.008776 5.012736 6.304687 7.370354 6.858345 19 O 4.778204 4.774183 3.954161 5.470161 5.777522 11 12 13 14 15 11 C 0.000000 12 H 1.083850 0.000000 13 H 1.083744 1.811196 0.000000 14 C 2.883055 2.681996 3.950277 0.000000 15 H 2.706678 2.111986 3.734789 1.085061 0.000000 16 H 3.963198 3.710787 5.025215 1.082531 1.792848 17 S 3.102065 2.981430 3.795239 2.352258 2.521706 18 O 4.141067 3.680450 4.841610 2.947383 2.807549 19 O 2.079509 2.210590 2.490552 2.904773 2.882859 16 17 18 19 16 H 0.000000 17 S 2.814975 0.000000 18 O 3.068094 1.427891 0.000000 19 O 3.734013 1.453274 2.597623 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 1.564357 -1.555328 0.116989 2 6 0 0.585676 -0.607710 0.645008 3 6 0 0.886310 0.814806 0.513825 4 6 0 2.134192 1.197814 -0.137036 5 6 0 3.015897 0.272523 -0.585234 6 6 0 2.720068 -1.138647 -0.453440 7 1 0 1.331706 -2.614635 0.218008 8 1 0 2.333286 2.265439 -0.236971 9 1 0 3.956736 0.554667 -1.052390 10 1 0 3.457005 -1.847506 -0.831438 11 6 0 -0.043786 1.764394 0.847263 12 1 0 -0.869516 1.591161 1.527624 13 1 0 0.064746 2.803506 0.559221 14 6 0 -0.629652 -1.046617 1.106078 15 1 0 -1.245707 -0.470583 1.788734 16 1 0 -0.886697 -2.097967 1.127646 17 16 0 -1.988140 -0.169750 -0.602352 18 8 0 -3.260827 -0.641250 -0.158699 19 8 0 -1.455386 1.181814 -0.564241 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0158082 0.6894664 0.5910521 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 337.2623208929 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: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Actual_exo_diels\exo_TS_jh6215_new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000468 0.000103 0.000218 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) = -0.372053251658E-02 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 0.9999 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 0.000348900 0.000048728 -0.000039919 2 6 -0.000523134 0.000069619 -0.000147405 3 6 -0.000192118 -0.000114787 0.000029021 4 6 0.000349478 -0.000211948 -0.000090903 5 6 -0.000202249 0.000295708 0.000113978 6 6 -0.000325670 -0.000215069 0.000005953 7 1 0.000038900 -0.000000840 0.000092893 8 1 -0.000000712 -0.000004800 -0.000001546 9 1 -0.000033081 0.000003525 -0.000065935 10 1 0.000023968 -0.000003537 0.000064018 11 6 0.000166681 -0.000028069 0.000078900 12 1 -0.000068796 0.000015486 -0.000106023 13 1 0.000050219 0.000014652 0.000072404 14 6 0.000302399 0.000217126 0.000087304 15 1 0.000062347 -0.000032257 0.000045653 16 1 -0.000021970 0.000051140 -0.000117979 17 16 -0.000064582 -0.000286541 -0.000215519 18 8 0.000135614 0.000001788 0.000019305 19 8 -0.000046191 0.000180076 0.000175798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000523134 RMS 0.000157412 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 0.000390836 RMS 0.000125641 Search for a saddle point. Step number 12 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06149 0.00710 0.01178 0.01257 0.01540 Eigenvalues --- 0.01788 0.02148 0.02322 0.02616 0.02795 Eigenvalues --- 0.02849 0.03018 0.03702 0.04536 0.05965 Eigenvalues --- 0.06791 0.08125 0.09065 0.09739 0.10617 Eigenvalues --- 0.10831 0.10949 0.11145 0.11161 0.13017 Eigenvalues --- 0.14970 0.15352 0.15693 0.16766 0.17078 Eigenvalues --- 0.23963 0.25555 0.25973 0.26253 0.26577 Eigenvalues --- 0.26805 0.26980 0.27654 0.28103 0.30544 Eigenvalues --- 0.37816 0.40556 0.45295 0.47078 0.50275 Eigenvalues --- 0.51455 0.56221 0.63811 0.69344 0.85981 Eigenvalues --- 2.43213 Eigenvectors required to have negative eigenvalues: R15 D13 D15 R19 D21 1 -0.69168 -0.32928 -0.30493 0.24772 0.22647 D38 D24 A28 A23 R5 1 -0.17059 0.14739 -0.13204 0.12512 0.11588 RFO step: Lambda0=1.488215666D-08 Lambda=-4.36296253D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00176559 RMS(Int)= 0.00000225 Iteration 2 RMS(Cart)= 0.00000401 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76094 0.00005 0.00000 0.00064 0.00064 2.76158 R2 2.55964 -0.00029 0.00000 -0.00076 -0.00076 2.55888 R3 2.05838 -0.00001 0.00000 0.00002 0.00002 2.05840 R4 2.75870 -0.00026 0.00000 -0.00030 -0.00030 2.75840 R5 2.59261 -0.00039 0.00000 -0.00103 -0.00103 2.59158 R6 2.75636 0.00008 0.00000 0.00052 0.00052 2.75688 R7 2.58967 -0.00018 0.00000 -0.00009 -0.00009 2.58958 R8 2.55948 -0.00030 0.00000 -0.00072 -0.00072 2.55875 R9 2.06097 0.00000 0.00000 0.00004 0.00004 2.06101 R10 2.73605 0.00014 0.00000 0.00055 0.00055 2.73660 R11 2.05539 0.00000 0.00000 0.00001 0.00001 2.05540 R12 2.06009 0.00000 0.00000 -0.00001 -0.00001 2.06008 R13 2.04818 -0.00001 0.00000 -0.00002 -0.00002 2.04816 R14 2.04798 0.00000 0.00000 0.00007 0.00007 2.04805 R15 3.92970 0.00003 0.00000 -0.00191 -0.00191 3.92779 R16 2.05047 -0.00003 0.00000 -0.00015 -0.00015 2.05032 R17 2.04569 -0.00004 0.00000 0.00004 0.00004 2.04573 R18 2.69832 -0.00012 0.00000 -0.00033 -0.00033 2.69799 R19 2.74629 0.00027 0.00000 0.00072 0.00072 2.74701 A1 2.12260 -0.00003 0.00000 0.00008 0.00008 2.12267 A2 2.04224 0.00001 0.00000 -0.00033 -0.00032 2.04192 A3 2.11820 0.00002 0.00000 0.00024 0.00024 2.11844 A4 2.05058 0.00001 0.00000 0.00012 0.00012 2.05071 A5 2.10290 0.00013 0.00000 -0.00036 -0.00036 2.10254 A6 2.12276 -0.00013 0.00000 0.00044 0.00044 2.12320 A7 2.06253 0.00004 0.00000 -0.00037 -0.00037 2.06215 A8 2.11015 -0.00036 0.00000 0.00023 0.00023 2.11037 A9 2.10282 0.00032 0.00000 0.00019 0.00019 2.10301 A10 2.12376 -0.00005 0.00000 0.00027 0.00027 2.12403 A11 2.04218 0.00003 0.00000 -0.00035 -0.00035 2.04182 A12 2.11718 0.00002 0.00000 0.00008 0.00008 2.11726 A13 2.09754 0.00002 0.00000 0.00005 0.00005 2.09759 A14 2.12706 -0.00001 0.00000 0.00020 0.00020 2.12726 A15 2.05858 -0.00001 0.00000 -0.00024 -0.00024 2.05833 A16 2.10889 0.00002 0.00000 -0.00012 -0.00012 2.10877 A17 2.12090 -0.00001 0.00000 0.00030 0.00030 2.12120 A18 2.05339 -0.00001 0.00000 -0.00018 -0.00018 2.05321 A19 2.16404 -0.00012 0.00000 0.00015 0.00015 2.16420 A20 2.13147 0.00016 0.00000 -0.00042 -0.00043 2.13104 A21 1.67241 -0.00038 0.00000 0.00067 0.00067 1.67307 A22 1.97837 -0.00002 0.00000 0.00001 0.00001 1.97838 A23 1.43452 0.00010 0.00000 0.00022 0.00022 1.43475 A24 1.72763 0.00018 0.00000 0.00094 0.00094 1.72857 A25 2.14664 -0.00002 0.00000 0.00056 0.00056 2.14720 A26 2.12673 0.00000 0.00000 0.00008 0.00008 2.12681 A27 1.94791 0.00003 0.00000 0.00018 0.00018 1.94809 A28 2.24681 0.00009 0.00000 0.00069 0.00069 2.24751 A29 2.12609 -0.00002 0.00000 0.00063 0.00063 2.12672 D1 0.01945 -0.00007 0.00000 -0.00190 -0.00190 0.01755 D2 3.03673 0.00001 0.00000 -0.00010 -0.00010 3.03663 D3 -3.14045 -0.00009 0.00000 -0.00222 -0.00222 3.14052 D4 -0.12317 -0.00001 0.00000 -0.00042 -0.00042 -0.12358 D5 -0.02216 0.00003 0.00000 0.00078 0.00078 -0.02137 D6 3.12294 -0.00001 0.00000 0.00027 0.00027 3.12321 D7 3.13853 0.00006 0.00000 0.00112 0.00112 3.13965 D8 0.00045 0.00002 0.00000 0.00061 0.00061 0.00106 D9 0.00442 0.00004 0.00000 0.00156 0.00156 0.00598 D10 3.01366 0.00005 0.00000 0.00195 0.00195 3.01561 D11 -3.01136 -0.00005 0.00000 -0.00020 -0.00020 -3.01156 D12 -0.00212 -0.00005 0.00000 0.00019 0.00019 -0.00193 D13 2.77887 -0.00012 0.00000 -0.00146 -0.00146 2.77741 D14 0.03935 -0.00015 0.00000 -0.00408 -0.00408 0.03527 D15 -0.49225 -0.00002 0.00000 0.00039 0.00039 -0.49187 D16 3.05140 -0.00006 0.00000 -0.00223 -0.00223 3.04917 D17 -0.02663 0.00001 0.00000 -0.00017 -0.00017 -0.02680 D18 3.12750 -0.00003 0.00000 -0.00022 -0.00022 3.12729 D19 -3.03645 0.00006 0.00000 -0.00056 -0.00056 -3.03701 D20 0.11768 0.00002 0.00000 -0.00061 -0.00061 0.11708 D21 0.39676 -0.00014 0.00000 0.00057 0.00057 0.39733 D22 -2.90080 -0.00001 0.00000 -0.00162 -0.00162 -2.90242 D23 -1.07794 0.00000 0.00000 -0.00014 -0.00014 -1.07809 D24 -2.88023 -0.00016 0.00000 0.00093 0.00093 -2.87931 D25 0.10539 -0.00002 0.00000 -0.00127 -0.00127 0.10413 D26 1.92825 -0.00002 0.00000 0.00021 0.00021 1.92846 D27 0.02510 -0.00005 0.00000 -0.00100 -0.00100 0.02411 D28 -3.11901 -0.00004 0.00000 -0.00075 -0.00075 -3.11976 D29 -3.12957 -0.00001 0.00000 -0.00095 -0.00095 -3.13052 D30 0.00950 0.00000 0.00000 -0.00070 -0.00070 0.00880 D31 -0.00041 0.00002 0.00000 0.00071 0.00071 0.00030 D32 3.13780 0.00007 0.00000 0.00120 0.00120 3.13901 D33 -3.13958 0.00002 0.00000 0.00048 0.00048 -3.13910 D34 -0.00136 0.00006 0.00000 0.00097 0.00097 -0.00040 D35 1.00178 -0.00028 0.00000 -0.00352 -0.00352 0.99826 D36 -1.15526 -0.00020 0.00000 -0.00362 -0.00362 -1.15887 D37 -3.11951 -0.00017 0.00000 -0.00357 -0.00357 -3.12308 D38 1.80958 -0.00013 0.00000 0.00388 0.00388 1.81346 Item Value Threshold Converged? Maximum Force 0.000391 0.000450 YES RMS Force 0.000126 0.000300 YES Maximum Displacement 0.008131 0.001800 NO RMS Displacement 0.001766 0.001200 NO Predicted change in Energy=-2.174085D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.196247 0.834420 0.047208 2 6 0 -0.858074 1.693338 0.582236 3 6 0 -0.622328 3.133841 0.575029 4 6 0 0.639977 3.622032 0.030440 5 6 0 1.590710 2.775377 -0.430745 6 6 0 1.359593 1.345829 -0.420421 7 1 0 0.012173 -0.239121 0.057509 8 1 0 0.790484 4.702199 0.021754 9 1 0 2.540946 3.135097 -0.818924 10 1 0 2.151978 0.702631 -0.803628 11 6 0 -1.615951 4.011608 0.921565 12 1 0 -2.468728 3.749475 1.537004 13 1 0 -1.542386 5.073814 0.719362 14 6 0 -2.073215 1.164766 0.935507 15 1 0 -2.755647 1.657123 1.620385 16 1 0 -2.278284 0.104382 0.861666 17 16 0 -3.374686 2.108643 -0.783668 18 8 0 -4.644763 1.543846 -0.457661 19 8 0 -2.915241 3.476818 -0.610103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461366 0.000000 3 C 2.497198 1.459684 0.000000 4 C 2.822757 2.503697 1.458877 0.000000 5 C 2.437270 2.862427 2.457157 1.354035 0.000000 6 C 1.354101 2.458481 2.848845 2.429449 1.448147 7 H 1.089257 2.183361 3.470921 3.911953 3.437641 8 H 3.913245 3.476368 2.182178 1.090637 2.134891 9 H 3.397192 3.949083 3.456792 2.138272 1.087671 10 H 2.136860 3.458690 3.938052 3.391861 2.179528 11 C 3.760730 2.462498 1.370346 2.456641 3.693195 12 H 4.221271 2.780915 2.171081 3.456881 4.615186 13 H 4.631101 3.451768 2.151937 2.710165 4.052388 14 C 2.459403 1.371406 2.472300 3.770770 4.229073 15 H 3.444620 2.163295 2.797233 4.233090 4.934415 16 H 2.705477 2.149385 3.464386 4.645540 4.875824 17 S 3.881439 2.893356 3.236134 4.366994 5.022375 18 O 4.918694 3.929726 4.446854 5.699612 6.355983 19 O 4.134692 2.972273 2.603770 3.615377 4.563747 6 7 8 9 10 6 C 0.000000 7 H 2.134485 0.000000 8 H 3.432874 5.002369 0.000000 9 H 2.180798 4.306759 2.495329 0.000000 10 H 1.090149 2.491429 4.304819 2.463416 0.000000 11 C 4.214400 4.633150 2.660359 4.591010 5.303104 12 H 4.925958 4.924700 3.718351 5.569981 6.009388 13 H 4.859882 5.575121 2.463136 4.774782 5.922420 14 C 3.695334 2.662822 4.642106 5.315140 4.592430 15 H 4.604019 3.701236 4.939955 6.015690 5.556228 16 H 4.052048 2.451705 5.591307 5.935874 4.770569 17 S 4.809078 4.205995 4.972312 6.004129 5.702744 18 O 6.007735 5.013125 6.304518 7.368650 6.857333 19 O 4.780303 4.777411 3.953884 5.470864 5.780162 11 12 13 14 15 11 C 0.000000 12 H 1.083839 0.000000 13 H 1.083780 1.811221 0.000000 14 C 2.883364 2.683085 3.950842 0.000000 15 H 2.707555 2.113578 3.735990 1.084982 0.000000 16 H 3.963418 3.712014 5.025639 1.082553 1.792912 17 S 3.101974 2.983053 3.795874 2.353783 2.523202 18 O 4.143165 3.684917 4.844667 2.949149 2.810670 19 O 2.078500 2.209928 2.490502 2.905770 2.883025 16 17 18 19 16 H 0.000000 17 S 2.815365 0.000000 18 O 3.068045 1.427715 0.000000 19 O 3.734319 1.453657 2.598243 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 1.565306 -1.555265 0.118075 2 6 0 0.585727 -0.607441 0.644994 3 6 0 0.885892 0.814980 0.513471 4 6 0 2.133563 1.197769 -0.138537 5 6 0 3.014912 0.272809 -0.586958 6 6 0 2.720050 -1.138700 -0.453440 7 1 0 1.333548 -2.614545 0.221482 8 1 0 2.332251 2.265447 -0.238921 9 1 0 3.955104 0.554829 -1.055500 10 1 0 3.457520 -1.847326 -0.830819 11 6 0 -0.043794 1.764574 0.847837 12 1 0 -0.868519 1.591721 1.529496 13 1 0 0.065563 2.803866 0.560622 14 6 0 -0.628412 -1.046985 1.106970 15 1 0 -1.244725 -0.471736 1.789929 16 1 0 -0.885635 -2.098347 1.126814 17 16 0 -1.987947 -0.169249 -0.602281 18 8 0 -3.260173 -0.644148 -0.161508 19 8 0 -1.457003 1.183350 -0.561127 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0144431 0.6895533 0.5910485 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 337.2527211645 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: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Actual_exo_diels\exo_TS_jh6215_new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000072 -0.000060 -0.000113 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) = -0.372325290181E-02 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 0.9999 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 -0.000045113 -0.000015506 0.000055623 2 6 -0.000017494 0.000026224 -0.000145290 3 6 -0.000006754 -0.000039574 -0.000021622 4 6 -0.000041217 0.000038355 0.000058881 5 6 0.000032894 -0.000041986 -0.000014218 6 6 0.000004591 0.000036658 -0.000106323 7 1 0.000029085 -0.000005384 0.000067237 8 1 -0.000005580 0.000001935 -0.000009261 9 1 -0.000023830 0.000002007 -0.000055456 10 1 0.000028607 -0.000003253 0.000061485 11 6 0.000274116 0.000033454 0.000212263 12 1 -0.000087058 -0.000003752 -0.000136597 13 1 -0.000004880 0.000004024 0.000028402 14 6 -0.000155993 0.000036407 0.000073816 15 1 0.000027531 -0.000001933 0.000015461 16 1 -0.000011098 0.000029459 -0.000038096 17 16 0.000113311 0.000118721 -0.000159574 18 8 0.000086330 -0.000012895 0.000053909 19 8 -0.000197446 -0.000202959 0.000059362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274116 RMS 0.000083274 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 0.000370954 RMS 0.000098891 Search for a saddle point. Step number 13 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06207 0.00336 0.01125 0.01262 0.01510 Eigenvalues --- 0.01878 0.02159 0.02315 0.02629 0.02815 Eigenvalues --- 0.02903 0.03066 0.03727 0.04564 0.05964 Eigenvalues --- 0.06591 0.08137 0.09194 0.09851 0.10681 Eigenvalues --- 0.10784 0.10950 0.11140 0.11162 0.13018 Eigenvalues --- 0.14985 0.15359 0.15698 0.16761 0.17047 Eigenvalues --- 0.24446 0.25556 0.25975 0.26253 0.26656 Eigenvalues --- 0.26808 0.27000 0.27666 0.28104 0.30644 Eigenvalues --- 0.37869 0.40880 0.45365 0.47081 0.50289 Eigenvalues --- 0.51468 0.56223 0.63849 0.69561 0.85783 Eigenvalues --- 2.43453 Eigenvectors required to have negative eigenvalues: R15 D13 D15 R19 D21 1 -0.66898 -0.32919 -0.31450 0.23695 0.21815 D38 D36 D24 A28 R5 1 -0.17897 0.13605 0.13268 -0.13152 0.12864 RFO step: Lambda0=1.117689410D-07 Lambda=-5.38465825D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00599369 RMS(Int)= 0.00002506 Iteration 2 RMS(Cart)= 0.00005252 RMS(Int)= 0.00000135 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76158 -0.00003 0.00000 -0.00095 -0.00095 2.76063 R2 2.55888 0.00008 0.00000 0.00124 0.00124 2.56012 R3 2.05840 0.00000 0.00000 -0.00006 -0.00006 2.05834 R4 2.75840 -0.00011 0.00000 0.00051 0.00051 2.75891 R5 2.59158 0.00011 0.00000 0.00114 0.00114 2.59272 R6 2.75688 -0.00005 0.00000 -0.00088 -0.00088 2.75600 R7 2.58958 -0.00016 0.00000 0.00065 0.00065 2.59023 R8 2.55875 0.00006 0.00000 0.00125 0.00125 2.56001 R9 2.06101 0.00000 0.00000 0.00000 0.00000 2.06100 R10 2.73660 0.00003 0.00000 -0.00089 -0.00089 2.73571 R11 2.05540 0.00000 0.00000 -0.00001 -0.00001 2.05539 R12 2.06008 0.00000 0.00000 -0.00005 -0.00005 2.06003 R13 2.04816 -0.00001 0.00000 -0.00012 -0.00012 2.04804 R14 2.04805 0.00000 0.00000 0.00024 0.00024 2.04828 R15 3.92779 0.00006 0.00000 -0.00545 -0.00545 3.92234 R16 2.05032 -0.00001 0.00000 -0.00011 -0.00011 2.05021 R17 2.04573 -0.00002 0.00000 0.00001 0.00001 2.04574 R18 2.69799 -0.00006 0.00000 -0.00015 -0.00015 2.69784 R19 2.74701 -0.00015 0.00000 -0.00086 -0.00086 2.74615 A1 2.12267 -0.00004 0.00000 -0.00034 -0.00034 2.12233 A2 2.04192 0.00002 0.00000 0.00043 0.00044 2.04236 A3 2.11844 0.00002 0.00000 -0.00011 -0.00011 2.11833 A4 2.05071 0.00000 0.00000 0.00069 0.00069 2.05139 A5 2.10254 0.00017 0.00000 0.00027 0.00027 2.10281 A6 2.12320 -0.00016 0.00000 -0.00067 -0.00066 2.12253 A7 2.06215 0.00011 0.00000 -0.00040 -0.00041 2.06175 A8 2.11037 -0.00037 0.00000 0.00074 0.00075 2.11112 A9 2.10301 0.00025 0.00000 -0.00039 -0.00039 2.10262 A10 2.12403 -0.00008 0.00000 0.00002 0.00001 2.12404 A11 2.04182 0.00004 0.00000 0.00043 0.00043 2.04225 A12 2.11726 0.00004 0.00000 -0.00044 -0.00044 2.11682 A13 2.09759 -0.00001 0.00000 0.00015 0.00015 2.09774 A14 2.12726 0.00000 0.00000 -0.00041 -0.00041 2.12685 A15 2.05833 0.00000 0.00000 0.00026 0.00026 2.05859 A16 2.10877 0.00001 0.00000 -0.00013 -0.00014 2.10864 A17 2.12120 -0.00001 0.00000 -0.00024 -0.00024 2.12096 A18 2.05321 -0.00001 0.00000 0.00037 0.00037 2.05359 A19 2.16420 -0.00012 0.00000 0.00101 0.00101 2.16520 A20 2.13104 0.00018 0.00000 -0.00183 -0.00183 2.12921 A21 1.67307 -0.00037 0.00000 0.00282 0.00282 1.67590 A22 1.97838 -0.00003 0.00000 0.00043 0.00043 1.97881 A23 1.43475 0.00005 0.00000 0.00057 0.00057 1.43531 A24 1.72857 0.00016 0.00000 -0.00071 -0.00071 1.72786 A25 2.14720 -0.00002 0.00000 -0.00004 -0.00004 2.14716 A26 2.12681 0.00002 0.00000 -0.00011 -0.00011 2.12671 A27 1.94809 0.00001 0.00000 0.00097 0.00097 1.94906 A28 2.24751 0.00005 0.00000 0.00103 0.00103 2.24854 A29 2.12672 -0.00013 0.00000 0.00284 0.00284 2.12956 D1 0.01755 -0.00005 0.00000 -0.00493 -0.00493 0.01261 D2 3.03663 -0.00003 0.00000 -0.00227 -0.00227 3.03436 D3 3.14052 -0.00007 0.00000 -0.00602 -0.00602 3.13449 D4 -0.12358 -0.00004 0.00000 -0.00336 -0.00336 -0.12694 D5 -0.02137 0.00001 0.00000 -0.00024 -0.00024 -0.02161 D6 3.12321 -0.00001 0.00000 -0.00148 -0.00148 3.12174 D7 3.13965 0.00003 0.00000 0.00089 0.00089 3.14055 D8 0.00106 0.00000 0.00000 -0.00035 -0.00035 0.00071 D9 0.00598 0.00005 0.00000 0.00691 0.00691 0.01289 D10 3.01561 0.00004 0.00000 0.00644 0.00644 3.02205 D11 -3.01156 0.00000 0.00000 0.00414 0.00414 -3.00742 D12 -0.00193 -0.00001 0.00000 0.00367 0.00367 0.00174 D13 2.77741 -0.00004 0.00000 -0.00489 -0.00489 2.77252 D14 0.03527 -0.00006 0.00000 -0.00770 -0.00770 0.02757 D15 -0.49187 0.00000 0.00000 -0.00201 -0.00201 -0.49388 D16 3.04917 -0.00002 0.00000 -0.00482 -0.00482 3.04435 D17 -0.02680 -0.00001 0.00000 -0.00405 -0.00404 -0.03084 D18 3.12729 -0.00004 0.00000 -0.00421 -0.00420 3.12308 D19 -3.03701 0.00005 0.00000 -0.00367 -0.00367 -3.04067 D20 0.11708 0.00002 0.00000 -0.00383 -0.00383 0.11325 D21 0.39733 -0.00015 0.00000 0.00275 0.00275 0.40008 D22 -2.90242 0.00005 0.00000 -0.00041 -0.00041 -2.90283 D23 -1.07809 0.00004 0.00000 0.00014 0.00014 -1.07795 D24 -2.87931 -0.00017 0.00000 0.00227 0.00227 -2.87704 D25 0.10413 0.00002 0.00000 -0.00089 -0.00089 0.10324 D26 1.92846 0.00002 0.00000 -0.00034 -0.00034 1.92812 D27 0.02411 -0.00003 0.00000 -0.00118 -0.00118 0.02293 D28 -3.11976 -0.00003 0.00000 -0.00151 -0.00151 -3.12127 D29 -3.13052 0.00000 0.00000 -0.00100 -0.00100 -3.13152 D30 0.00880 0.00000 0.00000 -0.00134 -0.00134 0.00746 D31 0.00030 0.00003 0.00000 0.00344 0.00344 0.00374 D32 3.13901 0.00006 0.00000 0.00463 0.00463 -3.13954 D33 -3.13910 0.00003 0.00000 0.00376 0.00377 -3.13534 D34 -0.00040 0.00005 0.00000 0.00496 0.00496 0.00456 D35 0.99826 -0.00026 0.00000 -0.01260 -0.01259 0.98567 D36 -1.15887 -0.00017 0.00000 -0.01336 -0.01336 -1.17224 D37 -3.12308 -0.00014 0.00000 -0.01393 -0.01393 -3.13700 D38 1.81346 -0.00017 0.00000 0.01256 0.01256 1.82602 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.022987 0.001800 NO RMS Displacement 0.006006 0.001200 NO Predicted change in Energy=-2.636785D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.197775 0.833226 0.050825 2 6 0 -0.857823 1.692415 0.581508 3 6 0 -0.622498 3.133261 0.574832 4 6 0 0.637652 3.621617 0.026652 5 6 0 1.589208 2.774667 -0.434237 6 6 0 1.361061 1.345169 -0.418266 7 1 0 0.016182 -0.240646 0.066133 8 1 0 0.786927 4.701918 0.014354 9 1 0 2.537489 3.135188 -0.826422 10 1 0 2.155249 0.701656 -0.797105 11 6 0 -1.615038 4.011439 0.924774 12 1 0 -2.465240 3.750951 1.544346 13 1 0 -1.539658 5.073629 0.722485 14 6 0 -2.073948 1.163974 0.933922 15 1 0 -2.755936 1.655655 1.619634 16 1 0 -2.280632 0.104213 0.855691 17 16 0 -3.374142 2.114419 -0.785469 18 8 0 -4.642792 1.540801 -0.469826 19 8 0 -2.921031 3.482567 -0.599318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460862 0.000000 3 C 2.497518 1.459952 0.000000 4 C 2.822978 2.503224 1.458414 0.000000 5 C 2.437328 2.861987 2.457327 1.354696 0.000000 6 C 1.354757 2.458368 2.849215 2.429709 1.447678 7 H 1.089224 2.183167 3.471302 3.912142 3.437570 8 H 3.913465 3.476201 2.182040 1.090635 2.135225 9 H 3.397478 3.948671 3.456738 2.138628 1.087668 10 H 2.137288 3.458436 3.938375 3.392322 2.179323 11 C 3.761797 2.463550 1.370690 2.456257 3.693740 12 H 4.223195 2.783597 2.171911 3.456597 4.615894 13 H 4.631503 3.452156 2.151281 2.707989 4.051301 14 C 2.459671 1.372008 2.472599 3.770401 4.229055 15 H 3.444120 2.163767 2.797586 4.233088 4.934658 16 H 2.705877 2.149872 3.464596 4.644978 4.875541 17 S 3.885799 2.894577 3.234193 4.361844 5.019376 18 O 4.919637 3.931193 4.448595 5.697313 6.353072 19 O 4.143507 2.975873 2.604591 3.615993 4.568439 6 7 8 9 10 6 C 0.000000 7 H 2.134982 0.000000 8 H 3.432864 5.002565 0.000000 9 H 2.180537 4.306959 2.495198 0.000000 10 H 1.090120 2.491730 4.304981 2.463543 0.000000 11 C 4.215438 4.634476 2.659899 4.591077 5.304206 12 H 4.927496 4.927008 3.717769 5.570190 6.010783 13 H 4.859722 5.576106 2.460207 4.772819 5.922469 14 C 3.696016 2.663580 4.641903 5.315059 4.593071 15 H 4.604248 3.700535 4.940498 6.016025 5.556121 16 H 4.052760 2.453097 5.590766 5.935538 4.771343 17 S 4.811313 4.214956 4.964813 5.999253 5.707031 18 O 6.007261 5.016656 6.301503 7.363808 6.857451 19 O 4.789318 4.788774 3.951249 5.474276 5.791478 11 12 13 14 15 11 C 0.000000 12 H 1.083775 0.000000 13 H 1.083906 1.811529 0.000000 14 C 2.884223 2.686666 3.951655 0.000000 15 H 2.708172 2.116704 3.737212 1.084923 0.000000 16 H 3.964115 3.715780 5.026121 1.082558 1.793459 17 S 3.101300 2.988708 3.794230 2.355877 2.525304 18 O 4.149247 3.699105 4.850971 2.951519 2.817669 19 O 2.075616 2.207956 2.487335 2.905899 2.878994 16 17 18 19 16 H 0.000000 17 S 2.816044 0.000000 18 O 3.066037 1.427635 0.000000 19 O 3.733690 1.453200 2.598400 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 1.569217 -1.555168 0.121590 2 6 0 0.587350 -0.608336 0.644625 3 6 0 0.885308 0.814802 0.512877 4 6 0 2.129657 1.198874 -0.143671 5 6 0 3.012623 0.274512 -0.592145 6 6 0 2.722896 -1.136981 -0.452441 7 1 0 1.341597 -2.614769 0.230427 8 1 0 2.325521 2.266679 -0.248133 9 1 0 3.949956 0.558101 -1.065435 10 1 0 3.462999 -1.844921 -0.825845 11 6 0 -0.043978 1.763995 0.850888 12 1 0 -0.865084 1.592209 1.537068 13 1 0 0.065699 2.803203 0.563017 14 6 0 -0.626934 -1.049077 1.106870 15 1 0 -1.242970 -0.474960 1.790937 16 1 0 -0.884710 -2.100373 1.122971 17 16 0 -1.987272 -0.167169 -0.602479 18 8 0 -3.258192 -0.653085 -0.170288 19 8 0 -1.463492 1.187312 -0.549325 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0114193 0.6895859 0.5908440 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 337.2143956336 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: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Actual_exo_diels\exo_TS_jh6215_new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000493 -0.000137 -0.000493 Ang= -0.08 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) = -0.372199289711E-02 A.U. after 15 cycles NFock= 14 Conv=0.48D-08 -V/T= 0.9999 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 0.000584502 0.000193053 -0.000297876 2 6 -0.000683289 0.000154478 0.000356606 3 6 -0.000288344 -0.000350252 0.000009513 4 6 0.000546979 -0.000301744 -0.000244151 5 6 -0.000369931 0.000508175 0.000144201 6 6 -0.000548652 -0.000349860 0.000165278 7 1 0.000016987 0.000009407 0.000022543 8 1 0.000007130 -0.000010148 -0.000003883 9 1 -0.000017670 0.000005487 -0.000003571 10 1 0.000000221 -0.000007227 0.000021252 11 6 0.000452176 -0.000018751 0.000227214 12 1 -0.000078465 -0.000091519 -0.000157584 13 1 -0.000122824 0.000007499 0.000034524 14 6 0.000254861 0.000326821 -0.000348697 15 1 0.000027061 -0.000007284 -0.000099863 16 1 0.000053745 0.000061359 0.000091493 17 16 -0.000073148 -0.000317618 0.000052738 18 8 0.000149495 -0.000014763 0.000056146 19 8 0.000089165 0.000202889 -0.000025882 ------------------------------------------------------------------- Cartesian Forces: Max 0.000683289 RMS 0.000245151 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 0.000811724 RMS 0.000229051 Search for a saddle point. Step number 14 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06073 0.00476 0.01094 0.01260 0.01412 Eigenvalues --- 0.01954 0.02176 0.02285 0.02544 0.02787 Eigenvalues --- 0.02875 0.03041 0.03846 0.04494 0.05912 Eigenvalues --- 0.06484 0.08161 0.09085 0.09889 0.10457 Eigenvalues --- 0.10712 0.10950 0.11114 0.11164 0.13019 Eigenvalues --- 0.14966 0.15348 0.15697 0.16670 0.16997 Eigenvalues --- 0.24653 0.25558 0.25973 0.26253 0.26690 Eigenvalues --- 0.26817 0.26993 0.27669 0.28104 0.30757 Eigenvalues --- 0.37850 0.40848 0.45349 0.47084 0.50285 Eigenvalues --- 0.51451 0.56224 0.63740 0.69681 0.85704 Eigenvalues --- 2.42671 Eigenvectors required to have negative eigenvalues: R15 D13 D15 R19 D21 1 -0.66536 -0.34080 -0.31567 0.23491 0.20324 D38 D36 R5 D24 A28 1 -0.16893 0.14580 0.12689 0.12531 -0.12503 RFO step: Lambda0=1.800608979D-08 Lambda=-7.36804691D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00270025 RMS(Int)= 0.00000276 Iteration 2 RMS(Cart)= 0.00000349 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76063 0.00010 0.00000 0.00112 0.00112 2.76175 R2 2.56012 -0.00053 0.00000 -0.00156 -0.00156 2.55856 R3 2.05834 -0.00001 0.00000 0.00006 0.00006 2.05840 R4 2.75891 -0.00054 0.00000 -0.00121 -0.00121 2.75770 R5 2.59272 -0.00054 0.00000 -0.00116 -0.00116 2.59156 R6 2.75600 0.00012 0.00000 0.00101 0.00101 2.75702 R7 2.59023 -0.00040 0.00000 -0.00027 -0.00027 2.58996 R8 2.56001 -0.00057 0.00000 -0.00156 -0.00156 2.55845 R9 2.06100 -0.00001 0.00000 0.00000 0.00000 2.06101 R10 2.73571 0.00021 0.00000 0.00108 0.00108 2.73679 R11 2.05539 -0.00001 0.00000 -0.00001 -0.00001 2.05539 R12 2.06003 0.00000 0.00000 0.00007 0.00007 2.06010 R13 2.04804 -0.00001 0.00000 0.00021 0.00021 2.04825 R14 2.04828 -0.00001 0.00000 -0.00012 -0.00012 2.04817 R15 3.92234 -0.00013 0.00000 0.00018 0.00018 3.92253 R16 2.05021 -0.00008 0.00000 0.00023 0.00023 2.05043 R17 2.04574 -0.00008 0.00000 -0.00001 -0.00001 2.04572 R18 2.69784 -0.00011 0.00000 0.00014 0.00014 2.69798 R19 2.74615 0.00028 0.00000 0.00112 0.00112 2.74727 A1 2.12233 -0.00002 0.00000 0.00027 0.00027 2.12260 A2 2.04236 0.00001 0.00000 -0.00051 -0.00051 2.04184 A3 2.11833 0.00001 0.00000 0.00024 0.00024 2.11857 A4 2.05139 -0.00008 0.00000 -0.00061 -0.00061 2.05079 A5 2.10281 0.00025 0.00000 0.00003 0.00003 2.10284 A6 2.12253 -0.00017 0.00000 0.00048 0.00048 2.12301 A7 2.06175 0.00016 0.00000 0.00048 0.00047 2.06222 A8 2.11112 -0.00065 0.00000 -0.00030 -0.00030 2.11082 A9 2.10262 0.00048 0.00000 -0.00012 -0.00012 2.10249 A10 2.12404 -0.00011 0.00000 -0.00007 -0.00007 2.12398 A11 2.04225 0.00006 0.00000 -0.00040 -0.00040 2.04185 A12 2.11682 0.00004 0.00000 0.00047 0.00047 2.11729 A13 2.09774 -0.00001 0.00000 -0.00018 -0.00018 2.09756 A14 2.12685 -0.00001 0.00000 0.00048 0.00048 2.12733 A15 2.05859 0.00001 0.00000 -0.00030 -0.00030 2.05829 A16 2.10864 0.00006 0.00000 0.00015 0.00015 2.10878 A17 2.12096 -0.00004 0.00000 0.00029 0.00029 2.12125 A18 2.05359 -0.00002 0.00000 -0.00044 -0.00044 2.05315 A19 2.16520 -0.00021 0.00000 -0.00053 -0.00053 2.16467 A20 2.12921 0.00031 0.00000 0.00135 0.00135 2.13056 A21 1.67590 -0.00077 0.00000 -0.00038 -0.00038 1.67551 A22 1.97881 -0.00005 0.00000 -0.00054 -0.00054 1.97827 A23 1.43531 0.00003 0.00000 -0.00123 -0.00123 1.43408 A24 1.72786 0.00045 0.00000 -0.00049 -0.00049 1.72737 A25 2.14716 0.00000 0.00000 -0.00033 -0.00033 2.14683 A26 2.12671 -0.00001 0.00000 0.00034 0.00033 2.12704 A27 1.94906 0.00000 0.00000 -0.00091 -0.00091 1.94815 A28 2.24854 0.00011 0.00000 -0.00095 -0.00095 2.24759 A29 2.12956 -0.00081 0.00000 -0.00032 -0.00032 2.12924 D1 0.01261 -0.00003 0.00000 0.00166 0.00166 0.01428 D2 3.03436 -0.00013 0.00000 0.00079 0.00079 3.03516 D3 3.13449 -0.00001 0.00000 0.00169 0.00169 3.13618 D4 -0.12694 -0.00011 0.00000 0.00082 0.00082 -0.12612 D5 -0.02161 -0.00001 0.00000 0.00047 0.00047 -0.02114 D6 3.12174 0.00000 0.00000 0.00058 0.00058 3.12232 D7 3.14055 -0.00004 0.00000 0.00046 0.00046 3.14100 D8 0.00071 -0.00002 0.00000 0.00057 0.00057 0.00128 D9 0.01289 0.00006 0.00000 -0.00296 -0.00296 0.00993 D10 3.02205 0.00003 0.00000 -0.00256 -0.00255 3.01950 D11 -3.00742 0.00013 0.00000 -0.00204 -0.00204 -3.00946 D12 0.00174 0.00010 0.00000 -0.00164 -0.00164 0.00010 D13 2.77252 0.00010 0.00000 0.00183 0.00183 2.77435 D14 0.02757 0.00013 0.00000 0.00487 0.00487 0.03244 D15 -0.49388 0.00000 0.00000 0.00084 0.00084 -0.49304 D16 3.04435 0.00004 0.00000 0.00389 0.00389 3.04824 D17 -0.03084 -0.00005 0.00000 0.00227 0.00227 -0.02857 D18 3.12308 -0.00005 0.00000 0.00195 0.00195 3.12503 D19 -3.04067 0.00007 0.00000 0.00189 0.00189 -3.03879 D20 0.11325 0.00007 0.00000 0.00156 0.00156 0.11481 D21 0.40008 -0.00015 0.00000 -0.00038 -0.00038 0.39970 D22 -2.90283 0.00024 0.00000 0.00187 0.00187 -2.90096 D23 -1.07795 0.00034 0.00000 0.00139 0.00139 -1.07656 D24 -2.87704 -0.00021 0.00000 0.00008 0.00008 -2.87696 D25 0.10324 0.00018 0.00000 0.00232 0.00232 0.10556 D26 1.92812 0.00028 0.00000 0.00184 0.00184 1.92996 D27 0.02293 0.00001 0.00000 -0.00015 -0.00015 0.02279 D28 -3.12127 0.00001 0.00000 0.00016 0.00016 -3.12111 D29 -3.13152 0.00001 0.00000 0.00019 0.00019 -3.13133 D30 0.00746 0.00001 0.00000 0.00049 0.00049 0.00796 D31 0.00374 0.00003 0.00000 -0.00129 -0.00129 0.00245 D32 -3.13954 0.00001 0.00000 -0.00140 -0.00140 -3.14094 D33 -3.13534 0.00003 0.00000 -0.00159 -0.00159 -3.13693 D34 0.00456 0.00001 0.00000 -0.00169 -0.00169 0.00287 D35 0.98567 -0.00022 0.00000 0.00026 0.00026 0.98593 D36 -1.17224 -0.00008 0.00000 0.00081 0.00081 -1.17143 D37 -3.13700 0.00000 0.00000 0.00145 0.00145 -3.13555 D38 1.82602 -0.00022 0.00000 -0.00446 -0.00446 1.82156 Item Value Threshold Converged? Maximum Force 0.000812 0.000450 NO RMS Force 0.000229 0.000300 YES Maximum Displacement 0.009518 0.001800 NO RMS Displacement 0.002701 0.001200 NO Predicted change in Energy=-3.675105D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.196673 0.833920 0.048694 2 6 0 -0.858642 1.693268 0.581313 3 6 0 -0.622486 3.133332 0.574802 4 6 0 0.639181 3.621619 0.028625 5 6 0 1.589655 2.775022 -0.432727 6 6 0 1.359634 1.345218 -0.419517 7 1 0 0.013809 -0.239790 0.062359 8 1 0 0.789095 4.701857 0.018522 9 1 0 2.538926 3.134745 -0.823236 10 1 0 2.153115 0.701838 -0.800162 11 6 0 -1.615073 4.011772 0.923386 12 1 0 -2.466250 3.750937 1.541665 13 1 0 -1.541118 5.073843 0.720280 14 6 0 -2.074221 1.165187 0.933756 15 1 0 -2.756095 1.657475 1.619336 16 1 0 -2.280289 0.105082 0.858729 17 16 0 -3.372795 2.111694 -0.785452 18 8 0 -4.640373 1.538306 -0.464789 19 8 0 -2.919940 3.480793 -0.601070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461455 0.000000 3 C 2.497020 1.459313 0.000000 4 C 2.822673 2.503492 1.458950 0.000000 5 C 2.437220 2.862276 2.457045 1.353873 0.000000 6 C 1.353930 2.458363 2.848653 2.429380 1.448249 7 H 1.089257 2.183392 3.470652 3.911868 3.437658 8 H 3.913159 3.476115 2.182265 1.090637 2.134763 9 H 3.397088 3.948934 3.456738 2.138164 1.087664 10 H 2.136742 3.458624 3.937848 3.391756 2.179584 11 C 3.761151 2.462654 1.370546 2.456517 3.693085 12 H 4.222453 2.782208 2.171572 3.456835 4.615300 13 H 4.631187 3.451575 2.151890 2.709436 4.051635 14 C 2.459681 1.371393 2.471837 3.770394 4.228810 15 H 3.444415 2.163123 2.796693 4.232744 4.934107 16 H 2.706049 2.149506 3.463990 4.645257 4.875747 17 S 3.881959 2.892074 3.233919 4.363318 5.018997 18 O 4.914960 3.926810 4.446153 5.697134 6.351672 19 O 4.140218 2.973588 2.604170 3.617138 4.567593 6 7 8 9 10 6 C 0.000000 7 H 2.134408 0.000000 8 H 3.432844 5.002286 0.000000 9 H 2.180855 4.306737 2.495256 0.000000 10 H 1.090156 2.491432 4.304758 2.463416 0.000000 11 C 4.214592 4.633618 2.659891 4.590814 5.303350 12 H 4.926572 4.925946 3.717726 5.569940 6.009965 13 H 4.859645 5.575425 2.461856 4.773814 5.922291 14 C 3.695284 2.663300 4.641581 5.314820 4.592552 15 H 4.603656 3.700832 4.939559 6.015458 5.555857 16 H 4.052270 2.452760 5.590832 5.935714 4.771069 17 S 4.808043 4.209198 4.967560 5.999709 5.702945 18 O 6.003284 5.010082 6.302441 7.363385 6.853001 19 O 4.786272 4.784325 3.953711 5.474334 5.787756 11 12 13 14 15 11 C 0.000000 12 H 1.083885 0.000000 13 H 1.083843 1.811249 0.000000 14 C 2.883397 2.685022 3.950616 0.000000 15 H 2.707212 2.114859 3.735779 1.085043 0.000000 16 H 3.963448 3.713925 5.025348 1.082550 1.792996 17 S 3.101614 2.987376 3.794285 2.353263 2.523815 18 O 4.146987 3.694375 4.848689 2.946231 2.812167 19 O 2.075712 2.206836 2.486950 2.903957 2.877767 16 17 18 19 16 H 0.000000 17 S 2.814852 0.000000 18 O 3.061997 1.427709 0.000000 19 O 3.733041 1.453791 2.598407 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 1.566178 -1.555293 0.121052 2 6 0 0.585359 -0.606910 0.644900 3 6 0 0.885450 0.815056 0.512411 4 6 0 2.132038 1.197539 -0.142008 5 6 0 3.013262 0.272429 -0.589878 6 6 0 2.720162 -1.139121 -0.451877 7 1 0 1.336204 -2.614510 0.228995 8 1 0 2.329671 2.265163 -0.245017 9 1 0 3.952094 0.554114 -1.061327 10 1 0 3.458969 -1.847965 -0.826235 11 6 0 -0.043237 1.765491 0.847986 12 1 0 -0.865838 1.594547 1.532758 13 1 0 0.066011 2.804279 0.558680 14 6 0 -0.628942 -1.045891 1.106948 15 1 0 -1.244602 -0.470134 1.790164 16 1 0 -0.886872 -2.097075 1.126893 17 16 0 -1.986355 -0.167999 -0.603193 18 8 0 -3.256497 -0.651906 -0.166241 19 8 0 -1.461701 1.186877 -0.552638 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0123993 0.6901096 0.5912269 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 337.2685417581 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: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Actual_exo_diels\exo_TS_jh6215_new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000560 0.000109 0.000295 Ang= 0.07 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) = -0.372511976224E-02 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9999 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 -0.000295492 -0.000049080 0.000138124 2 6 0.000224405 -0.000055034 -0.000013256 3 6 0.000120713 0.000119571 -0.000073446 4 6 -0.000285175 0.000128242 0.000086962 5 6 0.000166326 -0.000253714 -0.000108642 6 6 0.000225285 0.000185319 -0.000140439 7 1 0.000003089 -0.000004849 0.000023299 8 1 -0.000004787 0.000004860 0.000003945 9 1 -0.000004864 -0.000004078 -0.000024952 10 1 0.000018698 0.000001536 0.000026097 11 6 0.000116813 0.000033265 0.000182562 12 1 -0.000056982 -0.000055965 -0.000104861 13 1 -0.000007664 0.000008892 0.000054525 14 6 -0.000291288 0.000018950 -0.000020934 15 1 0.000003974 -0.000014901 -0.000034168 16 1 0.000008917 0.000020068 -0.000009911 17 16 0.000054253 -0.000000033 0.000098442 18 8 0.000026646 -0.000010815 0.000004901 19 8 -0.000022868 -0.000072234 -0.000088248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295492 RMS 0.000110514 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 0.000406168 RMS 0.000107786 Search for a saddle point. Step number 15 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06457 0.00129 0.00974 0.01265 0.01542 Eigenvalues --- 0.01814 0.02163 0.02278 0.02497 0.02805 Eigenvalues --- 0.02879 0.03050 0.03744 0.04434 0.05825 Eigenvalues --- 0.06382 0.08062 0.09025 0.10139 0.10351 Eigenvalues --- 0.10747 0.10950 0.11111 0.11169 0.13032 Eigenvalues --- 0.14969 0.15350 0.15702 0.16711 0.16997 Eigenvalues --- 0.25263 0.25578 0.25982 0.26253 0.26736 Eigenvalues --- 0.26936 0.27152 0.27717 0.28105 0.31198 Eigenvalues --- 0.37978 0.41075 0.45473 0.47089 0.50339 Eigenvalues --- 0.51478 0.56227 0.63752 0.70037 0.85650 Eigenvalues --- 2.41116 Eigenvectors required to have negative eigenvalues: R15 D13 D15 R19 D21 1 -0.67447 -0.31971 -0.30778 0.23792 0.21658 D38 D24 A28 R5 D36 1 -0.20152 0.14228 -0.13197 0.12943 0.12564 RFO step: Lambda0=1.156413531D-07 Lambda=-5.37129634D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01050891 RMS(Int)= 0.00004778 Iteration 2 RMS(Cart)= 0.00008265 RMS(Int)= 0.00000454 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000454 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76175 -0.00010 0.00000 -0.00195 -0.00195 2.75980 R2 2.55856 0.00029 0.00000 0.00259 0.00260 2.56115 R3 2.05840 0.00000 0.00000 -0.00002 -0.00002 2.05838 R4 2.75770 -0.00002 0.00000 0.00168 0.00167 2.75938 R5 2.59156 0.00022 0.00000 0.00181 0.00181 2.59337 R6 2.75702 -0.00011 0.00000 -0.00170 -0.00170 2.75532 R7 2.58996 -0.00010 0.00000 -0.00010 -0.00010 2.58985 R8 2.55845 0.00029 0.00000 0.00255 0.00255 2.56100 R9 2.06101 0.00000 0.00000 -0.00001 -0.00001 2.06100 R10 2.73679 -0.00006 0.00000 -0.00187 -0.00186 2.73493 R11 2.05539 0.00000 0.00000 -0.00002 -0.00002 2.05537 R12 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R13 2.04825 0.00000 0.00000 0.00003 0.00003 2.04827 R14 2.04817 0.00000 0.00000 -0.00023 -0.00023 2.04793 R15 3.92253 -0.00003 0.00000 0.00834 0.00834 3.93087 R16 2.05043 -0.00003 0.00000 -0.00016 -0.00016 2.05028 R17 2.04572 -0.00002 0.00000 0.00007 0.00007 2.04579 R18 2.69798 -0.00002 0.00000 0.00074 0.00074 2.69872 R19 2.74727 -0.00003 0.00000 -0.00057 -0.00057 2.74670 A1 2.12260 -0.00003 0.00000 -0.00005 -0.00006 2.12254 A2 2.04184 0.00001 0.00000 0.00066 0.00067 2.04251 A3 2.11857 0.00002 0.00000 -0.00058 -0.00057 2.11800 A4 2.05079 0.00003 0.00000 0.00019 0.00017 2.05096 A5 2.10284 0.00010 0.00000 -0.00066 -0.00066 2.10217 A6 2.12301 -0.00013 0.00000 -0.00030 -0.00030 2.12272 A7 2.06222 0.00008 0.00000 0.00010 0.00008 2.06230 A8 2.11082 -0.00033 0.00000 -0.00147 -0.00146 2.10936 A9 2.10249 0.00024 0.00000 0.00119 0.00120 2.10370 A10 2.12398 -0.00005 0.00000 0.00004 0.00002 2.12400 A11 2.04185 0.00002 0.00000 0.00031 0.00032 2.04217 A12 2.11729 0.00003 0.00000 -0.00036 -0.00035 2.11694 A13 2.09756 -0.00002 0.00000 -0.00009 -0.00010 2.09747 A14 2.12733 0.00002 0.00000 -0.00044 -0.00043 2.12690 A15 2.05829 0.00000 0.00000 0.00053 0.00053 2.05882 A16 2.10878 -0.00001 0.00000 0.00000 -0.00001 2.10878 A17 2.12125 0.00001 0.00000 -0.00047 -0.00047 2.12078 A18 2.05315 0.00000 0.00000 0.00047 0.00048 2.05363 A19 2.16467 -0.00007 0.00000 0.00039 0.00038 2.16505 A20 2.13056 0.00010 0.00000 0.00072 0.00071 2.13127 A21 1.67551 -0.00041 0.00000 -0.00373 -0.00373 1.67179 A22 1.97827 -0.00001 0.00000 -0.00022 -0.00022 1.97805 A23 1.43408 0.00001 0.00000 -0.00400 -0.00400 1.43008 A24 1.72737 0.00026 0.00000 0.00199 0.00199 1.72936 A25 2.14683 0.00002 0.00000 0.00034 0.00034 2.14717 A26 2.12704 -0.00002 0.00000 -0.00073 -0.00074 2.12630 A27 1.94815 0.00000 0.00000 -0.00084 -0.00084 1.94731 A28 2.24759 0.00004 0.00000 -0.00216 -0.00216 2.24542 A29 2.12924 -0.00039 0.00000 -0.00192 -0.00192 2.12732 D1 0.01428 -0.00003 0.00000 0.00590 0.00590 0.02018 D2 3.03516 -0.00009 0.00000 -0.00117 -0.00117 3.03398 D3 3.13618 -0.00001 0.00000 0.00813 0.00813 -3.13887 D4 -0.12612 -0.00007 0.00000 0.00106 0.00106 -0.12507 D5 -0.02114 -0.00001 0.00000 0.00363 0.00363 -0.01751 D6 3.12232 0.00000 0.00000 0.00495 0.00495 3.12727 D7 3.14100 -0.00002 0.00000 0.00129 0.00129 -3.14089 D8 0.00128 -0.00002 0.00000 0.00261 0.00261 0.00389 D9 0.00993 0.00005 0.00000 -0.01265 -0.01265 -0.00272 D10 3.01950 0.00002 0.00000 -0.01408 -0.01408 3.00541 D11 -3.00946 0.00009 0.00000 -0.00546 -0.00546 -3.01492 D12 0.00010 0.00006 0.00000 -0.00690 -0.00689 -0.00679 D13 2.77435 0.00004 0.00000 0.01019 0.01019 2.78454 D14 0.03244 0.00002 0.00000 0.01425 0.01425 0.04669 D15 -0.49304 -0.00001 0.00000 0.00285 0.00285 -0.49018 D16 3.04824 -0.00003 0.00000 0.00691 0.00691 3.05515 D17 -0.02857 -0.00004 0.00000 0.01059 0.01059 -0.01798 D18 3.12503 -0.00004 0.00000 0.01133 0.01133 3.13636 D19 -3.03879 0.00004 0.00000 0.01222 0.01222 -3.02656 D20 0.11481 0.00004 0.00000 0.01296 0.01296 0.12777 D21 0.39970 -0.00009 0.00000 -0.00456 -0.00456 0.39514 D22 -2.90096 0.00009 0.00000 0.00265 0.00265 -2.89831 D23 -1.07656 0.00016 0.00000 0.00274 0.00274 -1.07382 D24 -2.87696 -0.00014 0.00000 -0.00612 -0.00612 -2.88308 D25 0.10556 0.00005 0.00000 0.00109 0.00109 0.10666 D26 1.92996 0.00012 0.00000 0.00118 0.00118 1.93114 D27 0.02279 0.00000 0.00000 -0.00114 -0.00114 0.02164 D28 -3.12111 0.00000 0.00000 0.00095 0.00095 -3.12017 D29 -3.13133 0.00000 0.00000 -0.00190 -0.00190 -3.13324 D30 0.00796 0.00000 0.00000 0.00018 0.00018 0.00814 D31 0.00245 0.00003 0.00000 -0.00622 -0.00622 -0.00377 D32 -3.14094 0.00002 0.00000 -0.00749 -0.00749 3.13476 D33 -3.13693 0.00002 0.00000 -0.00822 -0.00822 3.13804 D34 0.00287 0.00002 0.00000 -0.00949 -0.00949 -0.00663 D35 0.98593 -0.00005 0.00000 0.01316 0.01317 0.99910 D36 -1.17143 -0.00002 0.00000 0.01255 0.01254 -1.15888 D37 -3.13555 0.00001 0.00000 0.01340 0.01340 -3.12215 D38 1.82156 -0.00003 0.00000 -0.01794 -0.01794 1.80362 Item Value Threshold Converged? Maximum Force 0.000406 0.000450 YES RMS Force 0.000108 0.000300 YES Maximum Displacement 0.035179 0.001800 NO RMS Displacement 0.010493 0.001200 NO Predicted change in Energy=-2.632427D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.192073 0.836017 0.044224 2 6 0 -0.857952 1.695016 0.584962 3 6 0 -0.621004 3.135845 0.577901 4 6 0 0.642803 3.622746 0.037872 5 6 0 1.591305 2.774960 -0.429282 6 6 0 1.355759 1.346997 -0.426503 7 1 0 0.005997 -0.237196 0.050959 8 1 0 0.797975 4.702284 0.037138 9 1 0 2.542905 3.134113 -0.814583 10 1 0 2.143822 0.703254 -0.817649 11 6 0 -1.616658 4.013631 0.919093 12 1 0 -2.473833 3.751912 1.528675 13 1 0 -1.544160 5.075210 0.713569 14 6 0 -2.074645 1.167604 0.938298 15 1 0 -2.757212 1.661592 1.621830 16 1 0 -2.278711 0.106657 0.869454 17 16 0 -3.368267 2.100357 -0.785315 18 8 0 -4.636447 1.535551 -0.450380 19 8 0 -2.910946 3.469567 -0.615748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460422 0.000000 3 C 2.497022 1.460199 0.000000 4 C 2.822953 2.503541 1.458051 0.000000 5 C 2.437531 2.862487 2.457431 1.355223 0.000000 6 C 1.355304 2.458597 2.848930 2.429606 1.447262 7 H 1.089246 2.182891 3.471053 3.912142 3.437575 8 H 3.913462 3.476473 2.181664 1.090633 2.135766 9 H 3.397824 3.949121 3.456781 2.139118 1.087653 10 H 2.137703 3.458549 3.938188 3.392404 2.179006 11 C 3.759540 2.462367 1.370491 2.456523 3.693704 12 H 4.220557 2.780735 2.171747 3.457254 4.616642 13 H 4.629610 3.451540 2.152152 2.710909 4.053197 14 C 2.459133 1.372353 2.473243 3.771342 4.230019 15 H 3.445098 2.164117 2.797606 4.232630 4.935206 16 H 2.705133 2.149971 3.465397 4.646467 4.876841 17 S 3.868167 2.888536 3.236981 4.368522 5.017888 18 O 4.903936 3.921019 4.443207 5.697829 6.349919 19 O 4.123091 2.967409 2.603844 3.616603 4.559333 6 7 8 9 10 6 C 0.000000 7 H 2.135298 0.000000 8 H 3.432788 5.002588 0.000000 9 H 2.180299 4.307064 2.495870 0.000000 10 H 1.090157 2.491832 4.305137 2.463402 0.000000 11 C 4.213885 4.632084 2.661304 4.591421 5.302460 12 H 4.926674 4.924042 3.719223 5.571373 6.010183 13 H 4.858896 5.573482 2.466218 4.775689 5.921135 14 C 3.696287 2.662688 4.643059 5.316156 4.592869 15 H 4.605559 3.702480 4.939273 6.016284 5.557842 16 H 4.053063 2.451134 5.592721 5.937124 4.770854 17 S 4.797157 4.189173 4.980363 6.000955 5.686481 18 O 5.995220 4.994623 6.308630 7.364179 6.841028 19 O 4.769265 4.763732 3.962568 5.467774 5.765755 11 12 13 14 15 11 C 0.000000 12 H 1.083899 0.000000 13 H 1.083718 1.811023 0.000000 14 C 2.882705 2.680773 3.949848 0.000000 15 H 2.706805 2.111498 3.734866 1.084959 0.000000 16 H 3.962982 3.709519 5.024975 1.082585 1.792444 17 S 3.103830 2.980302 3.797863 2.348261 2.521954 18 O 4.139500 3.675026 4.842127 2.937114 2.800261 19 O 2.080126 2.206657 2.492644 2.900601 2.880826 16 17 18 19 16 H 0.000000 17 S 2.810735 0.000000 18 O 3.056570 1.428100 0.000000 19 O 3.730242 1.453489 2.597136 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 1.554626 -1.555910 0.120603 2 6 0 0.582211 -0.603284 0.649512 3 6 0 0.887912 0.818102 0.513896 4 6 0 2.138798 1.194178 -0.133996 5 6 0 3.014999 0.263772 -0.584824 6 6 0 2.711061 -1.145208 -0.454577 7 1 0 1.317456 -2.614018 0.223629 8 1 0 2.345826 2.260686 -0.229805 9 1 0 3.957800 0.541151 -1.050847 10 1 0 3.441812 -1.858093 -0.836991 11 6 0 -0.041478 1.771188 0.839638 12 1 0 -0.871820 1.603058 1.515731 13 1 0 0.069844 2.808449 0.546139 14 6 0 -0.634983 -1.036562 1.112180 15 1 0 -1.250102 -0.455882 1.791573 16 1 0 -0.894073 -2.087319 1.140027 17 16 0 -1.983909 -0.171809 -0.604482 18 8 0 -3.255363 -0.640998 -0.154223 19 8 0 -1.451270 1.180156 -0.571068 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0133893 0.6911603 0.5924500 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 337.3579772408 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: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Actual_exo_diels\exo_TS_jh6215_new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002008 0.000329 0.001143 Ang= 0.27 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) = -0.371135801066E-02 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9999 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 0.001241774 0.000211398 -0.000320729 2 6 -0.000823679 0.000344482 -0.000082149 3 6 -0.000427668 -0.000574174 0.000162807 4 6 0.001057626 -0.000533861 -0.000445130 5 6 -0.000685971 0.000982381 0.000497612 6 6 -0.001024698 -0.000694656 0.000254661 7 1 0.000062636 0.000010317 0.000045528 8 1 0.000000811 -0.000020767 -0.000096799 9 1 -0.000069237 0.000039991 -0.000088290 10 1 0.000018992 -0.000031509 0.000138053 11 6 0.000024427 -0.000083055 -0.000117924 12 1 0.000045471 0.000002455 0.000035815 13 1 0.000088012 0.000047042 0.000113091 14 6 0.000600910 0.000224823 -0.000037919 15 1 0.000090366 0.000004576 0.000164424 16 1 -0.000050102 0.000034383 -0.000151962 17 16 -0.000120843 -0.000367648 0.000030320 18 8 -0.000040487 0.000022265 -0.000129730 19 8 0.000011660 0.000381557 0.000028319 ------------------------------------------------------------------- Cartesian Forces: Max 0.001241774 RMS 0.000393012 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 0.001133482 RMS 0.000229938 Search for a saddle point. Step number 16 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06325 0.00539 0.01024 0.01262 0.01490 Eigenvalues --- 0.01856 0.02162 0.02288 0.02488 0.02790 Eigenvalues --- 0.02848 0.03014 0.03637 0.04359 0.05699 Eigenvalues --- 0.06368 0.07972 0.08974 0.10129 0.10332 Eigenvalues --- 0.10724 0.10950 0.11119 0.11168 0.13019 Eigenvalues --- 0.15011 0.15373 0.15701 0.16680 0.17042 Eigenvalues --- 0.25325 0.25585 0.25980 0.26253 0.26734 Eigenvalues --- 0.26934 0.27215 0.27718 0.28105 0.30992 Eigenvalues --- 0.37987 0.41253 0.45535 0.47099 0.50340 Eigenvalues --- 0.51471 0.56229 0.63803 0.70183 0.85623 Eigenvalues --- 2.40332 Eigenvectors required to have negative eigenvalues: R15 D13 D15 R19 D21 1 -0.68590 -0.32814 -0.30434 0.23954 0.22373 D38 D24 A28 R5 A23 1 -0.17927 0.15957 -0.12676 0.11997 0.11745 RFO step: Lambda0=3.437951273D-07 Lambda=-3.05041540D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01042617 RMS(Int)= 0.00004327 Iteration 2 RMS(Cart)= 0.00007147 RMS(Int)= 0.00000463 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000463 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75980 0.00031 0.00000 0.00135 0.00134 2.76114 R2 2.56115 -0.00111 0.00000 -0.00187 -0.00187 2.55928 R3 2.05838 -0.00002 0.00000 0.00001 0.00001 2.05839 R4 2.75938 -0.00046 0.00000 -0.00128 -0.00128 2.75809 R5 2.59337 -0.00068 0.00000 -0.00127 -0.00127 2.59211 R6 2.75532 0.00031 0.00000 0.00126 0.00126 2.75657 R7 2.58985 -0.00001 0.00000 0.00006 0.00006 2.58991 R8 2.56100 -0.00113 0.00000 -0.00184 -0.00184 2.55916 R9 2.06100 -0.00002 0.00000 0.00002 0.00002 2.06101 R10 2.73493 0.00034 0.00000 0.00131 0.00131 2.73624 R11 2.05537 -0.00002 0.00000 0.00002 0.00002 2.05539 R12 2.06010 -0.00002 0.00000 -0.00001 -0.00001 2.06009 R13 2.04827 -0.00002 0.00000 -0.00008 -0.00008 2.04819 R14 2.04793 0.00003 0.00000 0.00024 0.00024 2.04817 R15 3.93087 0.00014 0.00000 -0.00634 -0.00634 3.92453 R16 2.05028 0.00005 0.00000 0.00010 0.00010 2.05038 R17 2.04579 -0.00001 0.00000 -0.00002 -0.00002 2.04577 R18 2.69872 0.00000 0.00000 -0.00068 -0.00068 2.69803 R19 2.74670 0.00039 0.00000 0.00057 0.00057 2.74727 A1 2.12254 0.00001 0.00000 0.00005 0.00004 2.12258 A2 2.04251 0.00003 0.00000 -0.00049 -0.00048 2.04203 A3 2.11800 -0.00004 0.00000 0.00040 0.00041 2.11840 A4 2.05096 -0.00007 0.00000 0.00002 0.00000 2.05095 A5 2.10217 0.00012 0.00000 0.00051 0.00051 2.10268 A6 2.12272 -0.00003 0.00000 0.00019 0.00019 2.12291 A7 2.06230 -0.00008 0.00000 -0.00016 -0.00018 2.06212 A8 2.10936 0.00025 0.00000 0.00124 0.00125 2.11060 A9 2.10370 -0.00016 0.00000 -0.00105 -0.00104 2.10265 A10 2.12400 0.00002 0.00000 0.00005 0.00003 2.12403 A11 2.04217 0.00004 0.00000 -0.00023 -0.00022 2.04195 A12 2.11694 -0.00005 0.00000 0.00019 0.00020 2.11714 A13 2.09747 0.00007 0.00000 0.00010 0.00009 2.09756 A14 2.12690 -0.00008 0.00000 0.00027 0.00028 2.12718 A15 2.05882 0.00001 0.00000 -0.00037 -0.00037 2.05845 A16 2.10878 0.00005 0.00000 -0.00003 -0.00004 2.10874 A17 2.12078 -0.00007 0.00000 0.00034 0.00034 2.12112 A18 2.05363 0.00001 0.00000 -0.00031 -0.00030 2.05332 A19 2.16505 0.00003 0.00000 -0.00004 -0.00005 2.16500 A20 2.13127 -0.00007 0.00000 -0.00078 -0.00078 2.13049 A21 1.67179 0.00030 0.00000 0.00292 0.00292 1.67471 A22 1.97805 0.00002 0.00000 0.00010 0.00010 1.97815 A23 1.43008 0.00002 0.00000 0.00277 0.00277 1.43286 A24 1.72936 -0.00015 0.00000 -0.00075 -0.00075 1.72862 A25 2.14717 -0.00011 0.00000 -0.00022 -0.00022 2.14695 A26 2.12630 0.00005 0.00000 0.00031 0.00031 2.12662 A27 1.94731 0.00005 0.00000 0.00092 0.00092 1.94823 A28 2.24542 0.00003 0.00000 0.00223 0.00223 2.24765 A29 2.12732 0.00041 0.00000 0.00121 0.00121 2.12854 D1 0.02018 -0.00007 0.00000 -0.00834 -0.00834 0.01183 D2 3.03398 0.00007 0.00000 -0.00213 -0.00213 3.03185 D3 -3.13887 -0.00011 0.00000 -0.01058 -0.01058 3.13374 D4 -0.12507 0.00004 0.00000 -0.00436 -0.00436 -0.12943 D5 -0.01751 0.00001 0.00000 -0.00193 -0.00193 -0.01944 D6 3.12727 -0.00004 0.00000 -0.00384 -0.00384 3.12343 D7 -3.14089 0.00005 0.00000 0.00041 0.00041 -3.14048 D8 0.00389 -0.00001 0.00000 -0.00150 -0.00150 0.00239 D9 -0.00272 0.00008 0.00000 0.01356 0.01356 0.01084 D10 3.00541 0.00011 0.00000 0.01370 0.01370 3.01911 D11 -3.01492 -0.00008 0.00000 0.00725 0.00725 -3.00768 D12 -0.00679 -0.00005 0.00000 0.00738 0.00738 0.00059 D13 2.78454 -0.00022 0.00000 -0.00968 -0.00968 2.77486 D14 0.04669 -0.00021 0.00000 -0.01305 -0.01305 0.03364 D15 -0.49018 -0.00007 0.00000 -0.00322 -0.00322 -0.49340 D16 3.05515 -0.00006 0.00000 -0.00659 -0.00659 3.04856 D17 -0.01798 -0.00003 0.00000 -0.00919 -0.00919 -0.02717 D18 3.13636 -0.00005 0.00000 -0.01010 -0.01011 3.12625 D19 -3.02656 -0.00009 0.00000 -0.00951 -0.00951 -3.03607 D20 0.12777 -0.00012 0.00000 -0.01042 -0.01042 0.11735 D21 0.39514 0.00002 0.00000 0.00222 0.00222 0.39736 D22 -2.89831 -0.00021 0.00000 -0.00393 -0.00393 -2.90224 D23 -1.07382 -0.00021 0.00000 -0.00308 -0.00308 -1.07690 D24 -2.88308 0.00006 0.00000 0.00243 0.00243 -2.88065 D25 0.10666 -0.00017 0.00000 -0.00372 -0.00372 0.10294 D26 1.93114 -0.00017 0.00000 -0.00286 -0.00287 1.92828 D27 0.02164 -0.00003 0.00000 -0.00110 -0.00110 0.02054 D28 -3.12017 -0.00004 0.00000 -0.00274 -0.00274 -3.12290 D29 -3.13324 0.00000 0.00000 -0.00016 -0.00016 -3.13339 D30 0.00814 -0.00001 0.00000 -0.00179 -0.00179 0.00635 D31 -0.00377 0.00004 0.00000 0.00691 0.00691 0.00315 D32 3.13476 0.00010 0.00000 0.00875 0.00875 -3.13968 D33 3.13804 0.00005 0.00000 0.00848 0.00848 -3.13667 D34 -0.00663 0.00010 0.00000 0.01032 0.01032 0.00369 D35 0.99910 0.00004 0.00000 -0.01135 -0.01134 0.98776 D36 -1.15888 0.00004 0.00000 -0.01108 -0.01108 -1.16997 D37 -3.12215 0.00001 0.00000 -0.01157 -0.01157 -3.13372 D38 1.80362 0.00029 0.00000 0.01899 0.01899 1.82260 Item Value Threshold Converged? Maximum Force 0.001133 0.000450 NO RMS Force 0.000230 0.000300 YES Maximum Displacement 0.031692 0.001800 NO RMS Displacement 0.010443 0.001200 NO Predicted change in Energy=-1.512054D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.196646 0.833990 0.050200 2 6 0 -0.858330 1.693362 0.582568 3 6 0 -0.622018 3.133610 0.576294 4 6 0 0.639142 3.621726 0.029423 5 6 0 1.588784 2.774958 -0.434423 6 6 0 1.359005 1.345418 -0.420471 7 1 0 0.014685 -0.239843 0.065837 8 1 0 0.789830 4.701870 0.020505 9 1 0 2.537119 3.134889 -0.827006 10 1 0 2.151949 0.701871 -0.801941 11 6 0 -1.614895 4.011867 0.924415 12 1 0 -2.467578 3.750641 1.540400 13 1 0 -1.540371 5.074127 0.722511 14 6 0 -2.074631 1.165404 0.933833 15 1 0 -2.757056 1.657574 1.618903 16 1 0 -2.280297 0.105199 0.858748 17 16 0 -3.371178 2.110804 -0.785514 18 8 0 -4.639917 1.538631 -0.467151 19 8 0 -2.918085 3.480024 -0.602617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461133 0.000000 3 C 2.497046 1.459520 0.000000 4 C 2.822712 2.503394 1.458716 0.000000 5 C 2.437265 2.862252 2.457199 1.354249 0.000000 6 C 1.354314 2.458399 2.848794 2.429442 1.447956 7 H 1.089253 2.183220 3.470756 3.911904 3.437597 8 H 3.913214 3.476128 2.182122 1.090641 2.135012 9 H 3.397269 3.948921 3.456791 2.138410 1.087663 10 H 2.137009 3.458569 3.937992 3.391947 2.179429 11 C 3.760962 2.462664 1.370521 2.456401 3.693230 12 H 4.222042 2.781999 2.171708 3.457076 4.615837 13 H 4.631198 3.451715 2.151826 2.709265 4.051702 14 C 2.459542 1.371683 2.472196 3.770417 4.228877 15 H 3.444340 2.163431 2.797160 4.233026 4.934676 16 H 2.705574 2.149540 3.464237 4.645090 4.875417 17 S 3.880469 2.891421 3.233965 4.362302 5.016532 18 O 4.914928 3.927627 4.447049 5.696871 6.350299 19 O 4.138745 2.973115 2.604180 3.615718 4.564786 6 7 8 9 10 6 C 0.000000 7 H 2.134653 0.000000 8 H 3.432811 5.002343 0.000000 9 H 2.180695 4.306815 2.495340 0.000000 10 H 1.090152 2.491538 4.304855 2.463445 0.000000 11 C 4.214588 4.633543 2.660049 4.590838 5.303347 12 H 4.926748 4.925437 3.718282 5.570525 6.010123 13 H 4.859636 5.575635 2.461955 4.773633 5.922314 14 C 3.695457 2.663340 4.641756 5.314853 4.592576 15 H 4.604177 3.700643 4.939941 6.016081 5.556274 16 H 4.052044 2.452489 5.590860 5.935342 4.770609 17 S 4.805591 4.208849 4.967623 5.996536 5.700026 18 O 6.002214 5.011224 6.302860 7.361208 6.851401 19 O 4.783640 4.783867 3.953457 5.470714 5.784730 11 12 13 14 15 11 C 0.000000 12 H 1.083856 0.000000 13 H 1.083843 1.811151 0.000000 14 C 2.883365 2.684358 3.950722 0.000000 15 H 2.707312 2.114449 3.735864 1.085014 0.000000 16 H 3.963473 3.713350 5.025564 1.082576 1.793043 17 S 3.102003 2.985873 3.795692 2.351801 2.522655 18 O 4.147784 3.693550 4.849971 2.946650 2.812638 19 O 2.076772 2.206515 2.489021 2.903369 2.877917 16 17 18 19 16 H 0.000000 17 S 2.813552 0.000000 18 O 3.062767 1.427738 0.000000 19 O 3.732533 1.453791 2.598474 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 1.565464 -1.555324 0.122975 2 6 0 0.585303 -0.606512 0.646376 3 6 0 0.885930 0.815522 0.513563 4 6 0 2.131963 1.197250 -0.141828 5 6 0 3.011881 0.271433 -0.591936 6 6 0 2.718725 -1.139683 -0.452698 7 1 0 1.336240 -2.614461 0.233240 8 1 0 2.330705 2.264742 -0.244093 9 1 0 3.949663 0.552803 -1.065652 10 1 0 3.456692 -1.849055 -0.827703 11 6 0 -0.042778 1.766116 0.848525 12 1 0 -0.866977 1.595141 1.531318 13 1 0 0.067353 2.805028 0.559993 14 6 0 -0.629830 -1.044939 1.107624 15 1 0 -1.245819 -0.468912 1.790270 16 1 0 -0.887645 -2.096172 1.127898 17 16 0 -1.985312 -0.168490 -0.602779 18 8 0 -3.256759 -0.650815 -0.167781 19 8 0 -1.460137 1.186259 -0.554272 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115112 0.6903547 0.5915274 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 337.2768813604 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: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Actual_exo_diels\exo_TS_jh6215_new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001797 -0.000302 -0.001036 Ang= -0.24 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) = -0.372659754885E-02 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 0.9999 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 0.000135243 0.000018390 -0.000022147 2 6 -0.000065810 0.000039152 0.000059210 3 6 -0.000048159 -0.000066871 -0.000055244 4 6 0.000100301 -0.000051430 -0.000050460 5 6 -0.000078669 0.000101060 0.000034920 6 6 -0.000110738 -0.000070364 0.000002098 7 1 -0.000000650 0.000001260 -0.000012011 8 1 -0.000008587 -0.000001422 -0.000030742 9 1 -0.000004869 0.000004257 -0.000003377 10 1 0.000009799 -0.000005307 0.000032663 11 6 0.000124452 0.000041963 0.000144874 12 1 -0.000019382 -0.000050213 -0.000045909 13 1 -0.000025937 0.000003907 0.000028220 14 6 -0.000081901 0.000086043 -0.000043820 15 1 0.000024870 -0.000011069 0.000007118 16 1 -0.000001007 0.000024563 -0.000007956 17 16 0.000022019 0.000018796 -0.000041388 18 8 0.000053180 -0.000009659 0.000042808 19 8 -0.000024154 -0.000073057 -0.000038859 ------------------------------------------------------------------- Cartesian Forces: Max 0.000144874 RMS 0.000054255 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 0.000316939 RMS 0.000078426 Search for a saddle point. Step number 17 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06103 0.00498 0.00875 0.01267 0.01607 Eigenvalues --- 0.02075 0.02221 0.02381 0.02579 0.02797 Eigenvalues --- 0.02821 0.03002 0.03497 0.04253 0.05651 Eigenvalues --- 0.06304 0.07907 0.08921 0.10187 0.10218 Eigenvalues --- 0.10694 0.10951 0.11107 0.11171 0.13026 Eigenvalues --- 0.14931 0.15344 0.15701 0.16635 0.16990 Eigenvalues --- 0.25428 0.25620 0.25980 0.26253 0.26732 Eigenvalues --- 0.26952 0.27336 0.27770 0.28106 0.31487 Eigenvalues --- 0.37970 0.41240 0.45585 0.47101 0.50356 Eigenvalues --- 0.51479 0.56230 0.63752 0.70370 0.85618 Eigenvalues --- 2.38615 Eigenvectors required to have negative eigenvalues: R15 D13 D15 R19 D21 1 -0.67649 -0.33952 -0.29973 0.23107 0.21579 D38 D24 D36 R5 A23 1 -0.18686 0.16303 0.13593 0.12032 0.11880 RFO step: Lambda0=6.694939048D-11 Lambda=-8.89542011D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00120080 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76114 0.00003 0.00000 0.00015 0.00015 2.76129 R2 2.55928 -0.00009 0.00000 -0.00029 -0.00029 2.55899 R3 2.05839 0.00000 0.00000 0.00001 0.00001 2.05840 R4 2.75809 -0.00014 0.00000 -0.00035 -0.00035 2.75774 R5 2.59211 0.00000 0.00000 0.00016 0.00016 2.59226 R6 2.75657 0.00001 0.00000 0.00020 0.00020 2.75678 R7 2.58991 -0.00012 0.00000 0.00006 0.00006 2.58997 R8 2.55916 -0.00010 0.00000 -0.00031 -0.00031 2.55885 R9 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R10 2.73624 0.00007 0.00000 0.00020 0.00020 2.73644 R11 2.05539 0.00000 0.00000 0.00001 0.00001 2.05540 R12 2.06009 0.00000 0.00000 0.00002 0.00002 2.06010 R13 2.04819 0.00000 0.00000 0.00007 0.00007 2.04826 R14 2.04817 0.00000 0.00000 -0.00006 -0.00006 2.04811 R15 3.92453 0.00001 0.00000 0.00017 0.00017 3.92470 R16 2.05038 -0.00002 0.00000 0.00009 0.00009 2.05047 R17 2.04577 -0.00002 0.00000 0.00003 0.00003 2.04580 R18 2.69803 -0.00003 0.00000 0.00015 0.00015 2.69818 R19 2.74727 -0.00003 0.00000 0.00013 0.00013 2.74740 A1 2.12258 -0.00003 0.00000 -0.00004 -0.00004 2.12255 A2 2.04203 0.00002 0.00000 -0.00003 -0.00003 2.04200 A3 2.11840 0.00001 0.00000 0.00006 0.00006 2.11847 A4 2.05095 -0.00001 0.00000 0.00003 0.00003 2.05098 A5 2.10268 0.00014 0.00000 0.00012 0.00012 2.10281 A6 2.12291 -0.00013 0.00000 -0.00028 -0.00028 2.12263 A7 2.06212 0.00007 0.00000 0.00003 0.00003 2.06215 A8 2.11060 -0.00030 0.00000 0.00001 0.00001 2.11061 A9 2.10265 0.00023 0.00000 -0.00014 -0.00014 2.10251 A10 2.12403 -0.00006 0.00000 -0.00005 -0.00005 2.12399 A11 2.04195 0.00003 0.00000 -0.00002 -0.00002 2.04193 A12 2.11714 0.00002 0.00000 0.00007 0.00007 2.11720 A13 2.09756 0.00001 0.00000 0.00001 0.00001 2.09757 A14 2.12718 -0.00001 0.00000 0.00004 0.00004 2.12722 A15 2.05845 0.00000 0.00000 -0.00005 -0.00005 2.05840 A16 2.10874 0.00002 0.00000 0.00002 0.00002 2.10876 A17 2.12112 -0.00001 0.00000 0.00003 0.00003 2.12115 A18 2.05332 0.00000 0.00000 -0.00005 -0.00005 2.05328 A19 2.16500 -0.00012 0.00000 -0.00029 -0.00029 2.16471 A20 2.13049 0.00014 0.00000 0.00026 0.00026 2.13075 A21 1.67471 -0.00032 0.00000 -0.00012 -0.00012 1.67458 A22 1.97815 0.00000 0.00000 0.00014 0.00014 1.97829 A23 1.43286 0.00007 0.00000 -0.00060 -0.00060 1.43225 A24 1.72862 0.00015 0.00000 -0.00009 -0.00009 1.72852 A25 2.14695 -0.00001 0.00000 -0.00020 -0.00020 2.14676 A26 2.12662 0.00001 0.00000 -0.00010 -0.00011 2.12651 A27 1.94823 0.00000 0.00000 -0.00027 -0.00027 1.94796 A28 2.24765 0.00003 0.00000 -0.00045 -0.00045 2.24720 A29 2.12854 -0.00021 0.00000 -0.00015 -0.00015 2.12839 D1 0.01183 -0.00001 0.00000 -0.00135 -0.00135 0.01048 D2 3.03185 -0.00003 0.00000 -0.00249 -0.00249 3.02936 D3 3.13374 0.00000 0.00000 -0.00139 -0.00139 3.13235 D4 -0.12943 -0.00003 0.00000 -0.00252 -0.00252 -0.13195 D5 -0.01944 -0.00001 0.00000 0.00045 0.00045 -0.01899 D6 3.12343 -0.00001 0.00000 0.00010 0.00010 3.12353 D7 -3.14048 -0.00002 0.00000 0.00048 0.00048 -3.14000 D8 0.00239 -0.00002 0.00000 0.00013 0.00013 0.00252 D9 0.01084 0.00003 0.00000 0.00115 0.00115 0.01200 D10 3.01911 0.00002 0.00000 0.00029 0.00029 3.01940 D11 -3.00768 0.00003 0.00000 0.00227 0.00227 -3.00541 D12 0.00059 0.00003 0.00000 0.00141 0.00141 0.00200 D13 2.77486 -0.00001 0.00000 -0.00044 -0.00044 2.77442 D14 0.03364 0.00000 0.00000 0.00140 0.00140 0.03504 D15 -0.49340 -0.00003 0.00000 -0.00160 -0.00160 -0.49500 D16 3.04856 -0.00002 0.00000 0.00023 0.00023 3.04880 D17 -0.02717 -0.00003 0.00000 -0.00008 -0.00008 -0.02725 D18 3.12625 -0.00004 0.00000 -0.00014 -0.00014 3.12611 D19 -3.03607 0.00002 0.00000 0.00077 0.00077 -3.03530 D20 0.11735 0.00001 0.00000 0.00071 0.00071 0.11806 D21 0.39736 -0.00007 0.00000 -0.00113 -0.00113 0.39623 D22 -2.90224 0.00006 0.00000 -0.00018 -0.00018 -2.90243 D23 -1.07690 0.00006 0.00000 -0.00031 -0.00031 -1.07721 D24 -2.88065 -0.00009 0.00000 -0.00200 -0.00200 -2.88265 D25 0.10294 0.00004 0.00000 -0.00105 -0.00105 0.10188 D26 1.92828 0.00005 0.00000 -0.00118 -0.00118 1.92710 D27 0.02054 0.00001 0.00000 -0.00086 -0.00086 0.01968 D28 -3.12290 0.00001 0.00000 -0.00072 -0.00072 -3.12363 D29 -3.13339 0.00002 0.00000 -0.00080 -0.00080 -3.13419 D30 0.00635 0.00001 0.00000 -0.00066 -0.00066 0.00569 D31 0.00315 0.00001 0.00000 0.00069 0.00069 0.00384 D32 -3.13968 0.00001 0.00000 0.00103 0.00103 -3.13865 D33 -3.13667 0.00002 0.00000 0.00056 0.00056 -3.13611 D34 0.00369 0.00001 0.00000 0.00089 0.00089 0.00459 D35 0.98776 -0.00013 0.00000 -0.00131 -0.00131 0.98644 D36 -1.16997 -0.00004 0.00000 -0.00101 -0.00101 -1.17098 D37 -3.13372 -0.00003 0.00000 -0.00110 -0.00110 -3.13481 D38 1.82260 -0.00012 0.00000 0.00051 0.00051 1.82311 Item Value Threshold Converged? Maximum Force 0.000317 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.004704 0.001800 NO RMS Displacement 0.001201 0.001200 NO Predicted change in Energy=-4.447410D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.196810 0.833894 0.051166 2 6 0 -0.858247 1.693418 0.583350 3 6 0 -0.621838 3.133465 0.577187 4 6 0 0.638950 3.621665 0.029248 5 6 0 1.588002 2.774997 -0.435509 6 6 0 1.358558 1.345305 -0.420591 7 1 0 0.015252 -0.239994 0.067968 8 1 0 0.789622 4.701811 0.020336 9 1 0 2.535766 3.134912 -0.829495 10 1 0 2.151537 0.701754 -0.802003 11 6 0 -1.614631 4.011809 0.925445 12 1 0 -2.467747 3.750053 1.540673 13 1 0 -1.540197 5.074111 0.723899 14 6 0 -2.075268 1.165927 0.933147 15 1 0 -2.757695 1.657973 1.618375 16 1 0 -2.281028 0.105713 0.858189 17 16 0 -3.369422 2.110929 -0.786244 18 8 0 -4.638033 1.537909 -0.468545 19 8 0 -2.917586 3.480468 -0.602081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461213 0.000000 3 C 2.496979 1.459336 0.000000 4 C 2.822699 2.503350 1.458823 0.000000 5 C 2.437241 2.862170 2.457121 1.354084 0.000000 6 C 1.354162 2.458313 2.848692 2.429404 1.448063 7 H 1.089257 2.183277 3.470650 3.911892 3.437615 8 H 3.913203 3.476045 2.182204 1.090641 2.134905 9 H 3.397200 3.948843 3.456765 2.138289 1.087668 10 H 2.136895 3.458526 3.937892 3.391869 2.179501 11 C 3.760961 2.462536 1.370551 2.456422 3.693069 12 H 4.221667 2.781493 2.171604 3.457232 4.615747 13 H 4.631328 3.451651 2.151980 2.709395 4.051639 14 C 2.459771 1.371768 2.471916 3.770234 4.228696 15 H 3.444466 2.163432 2.796968 4.233037 4.934699 16 H 2.705774 2.149570 3.463979 4.644925 4.875255 17 S 3.879444 2.890693 3.233225 4.360550 5.013986 18 O 4.913394 3.926506 4.446254 5.695295 6.347833 19 O 4.138906 2.973159 2.604140 3.614895 4.563525 6 7 8 9 10 6 C 0.000000 7 H 2.134556 0.000000 8 H 3.432818 5.002335 0.000000 9 H 2.180761 4.306788 2.495276 0.000000 10 H 1.090160 2.491476 4.304824 2.463462 0.000000 11 C 4.214488 4.633532 2.660030 4.590704 5.303260 12 H 4.926457 4.924897 3.718565 5.570569 6.009829 13 H 4.859695 5.575785 2.462045 4.773573 5.922397 14 C 3.695394 2.663723 4.641476 5.314645 4.592612 15 H 4.604202 3.700713 4.939852 6.016157 5.556361 16 H 4.051968 2.452930 5.590618 5.935135 4.770653 17 S 4.803507 4.208627 4.965974 5.993469 5.697984 18 O 5.999874 5.010174 6.301486 7.358268 6.848986 19 O 4.783019 4.784594 3.952528 5.469020 5.784223 11 12 13 14 15 11 C 0.000000 12 H 1.083895 0.000000 13 H 1.083811 1.811243 0.000000 14 C 2.882931 2.683437 3.950189 0.000000 15 H 2.706897 2.113505 3.735290 1.085059 0.000000 16 H 3.963104 3.712392 5.025121 1.082593 1.792932 17 S 3.102018 2.985680 3.795661 2.350355 2.522215 18 O 4.147813 3.693329 4.850076 2.944635 2.811640 19 O 2.076861 2.205998 2.489001 2.902331 2.877060 16 17 18 19 16 H 0.000000 17 S 2.812411 0.000000 18 O 3.060536 1.427816 0.000000 19 O 3.731831 1.453859 2.598327 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 1.565221 -1.555365 0.124388 2 6 0 0.585069 -0.606206 0.647401 3 6 0 0.885841 0.815576 0.514240 4 6 0 2.131393 1.197067 -0.142439 5 6 0 3.010586 0.271133 -0.593227 6 6 0 2.717768 -1.140023 -0.452571 7 1 0 1.336433 -2.614444 0.236142 8 1 0 2.330157 2.264523 -0.245048 9 1 0 3.947679 0.552220 -1.068485 10 1 0 3.455705 -1.849544 -0.827373 11 6 0 -0.042696 1.766409 0.849123 12 1 0 -0.867340 1.595117 1.531362 13 1 0 0.067386 2.805299 0.560616 14 6 0 -0.630826 -1.044047 1.107446 15 1 0 -1.246720 -0.467892 1.790142 16 1 0 -0.888772 -2.095257 1.128203 17 16 0 -1.984071 -0.168586 -0.603244 18 8 0 -3.255448 -0.651620 -0.168575 19 8 0 -1.459993 1.186631 -0.553902 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0107315 0.6907562 0.5918635 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 337.2996112332 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: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Actual_exo_diels\exo_TS_jh6215_new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000105 0.000037 0.000006 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372707576798E-02 A.U. after 13 cycles NFock= 12 Conv=0.68D-08 -V/T= 0.9999 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 -0.000052967 -0.000016316 0.000086136 2 6 -0.000056906 -0.000037827 -0.000039597 3 6 0.000026090 0.000071151 -0.000099923 4 6 -0.000057287 0.000031055 0.000063177 5 6 0.000045707 -0.000064699 -0.000023108 6 6 0.000055766 0.000044412 -0.000046300 7 1 -0.000012861 0.000000609 -0.000020728 8 1 -0.000018908 0.000003194 -0.000037988 9 1 0.000002750 -0.000001530 0.000002200 10 1 0.000011043 -0.000000338 0.000021491 11 6 0.000048469 -0.000008903 0.000096175 12 1 0.000004598 -0.000017335 0.000000073 13 1 -0.000015739 0.000006778 0.000026691 14 6 -0.000033999 0.000029847 0.000028248 15 1 0.000017500 -0.000006023 0.000002997 16 1 -0.000006309 0.000018636 -0.000026398 17 16 -0.000027093 -0.000018928 -0.000022860 18 8 0.000041274 -0.000006897 0.000023904 19 8 0.000028872 -0.000026889 -0.000034192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099923 RMS 0.000037855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000221003 RMS 0.000051137 Search for a saddle point. Step number 18 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06196 0.00424 0.01017 0.01268 0.01487 Eigenvalues --- 0.02029 0.02259 0.02399 0.02668 0.02722 Eigenvalues --- 0.02827 0.02987 0.03437 0.04251 0.05725 Eigenvalues --- 0.06287 0.07869 0.08859 0.10193 0.10260 Eigenvalues --- 0.10671 0.10951 0.11108 0.11173 0.13032 Eigenvalues --- 0.14920 0.15345 0.15700 0.16655 0.16973 Eigenvalues --- 0.25488 0.25688 0.25979 0.26254 0.26742 Eigenvalues --- 0.26958 0.27442 0.27838 0.28108 0.31834 Eigenvalues --- 0.38013 0.41316 0.45649 0.47102 0.50365 Eigenvalues --- 0.51443 0.56232 0.63735 0.70692 0.85598 Eigenvalues --- 2.37455 Eigenvectors required to have negative eigenvalues: R15 D13 D15 R19 D21 1 0.67648 0.34165 0.30881 -0.23296 -0.20836 D38 D24 R5 A28 D36 1 0.18150 -0.15412 -0.12127 0.12068 -0.11548 RFO step: Lambda0=1.532603670D-08 Lambda=-3.21811617D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00093296 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76129 -0.00003 0.00000 -0.00013 -0.00013 2.76116 R2 2.55899 0.00008 0.00000 0.00020 0.00020 2.55919 R3 2.05840 0.00000 0.00000 0.00000 0.00000 2.05840 R4 2.75774 -0.00002 0.00000 0.00020 0.00020 2.75795 R5 2.59226 0.00001 0.00000 -0.00010 -0.00010 2.59217 R6 2.75678 -0.00004 0.00000 -0.00014 -0.00014 2.75664 R7 2.58997 -0.00008 0.00000 -0.00005 -0.00005 2.58992 R8 2.55885 0.00008 0.00000 0.00020 0.00020 2.55905 R9 2.06101 0.00000 0.00000 0.00000 0.00000 2.06102 R10 2.73644 0.00000 0.00000 -0.00014 -0.00014 2.73631 R11 2.05540 0.00000 0.00000 0.00000 0.00000 2.05539 R12 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R13 2.04826 0.00000 0.00000 0.00002 0.00002 2.04829 R14 2.04811 0.00000 0.00000 -0.00003 -0.00003 2.04808 R15 3.92470 0.00001 0.00000 0.00069 0.00069 3.92538 R16 2.05047 -0.00001 0.00000 0.00001 0.00001 2.05048 R17 2.04580 -0.00002 0.00000 -0.00002 -0.00002 2.04578 R18 2.69818 -0.00003 0.00000 -0.00002 -0.00002 2.69816 R19 2.74740 0.00002 0.00000 -0.00007 -0.00007 2.74733 A1 2.12255 -0.00002 0.00000 0.00003 0.00003 2.12258 A2 2.04200 0.00000 0.00000 -0.00001 -0.00001 2.04199 A3 2.11847 0.00001 0.00000 -0.00002 -0.00002 2.11844 A4 2.05098 0.00000 0.00000 -0.00003 -0.00003 2.05095 A5 2.10281 0.00007 0.00000 0.00002 0.00002 2.10283 A6 2.12263 -0.00007 0.00000 0.00002 0.00002 2.12266 A7 2.06215 0.00005 0.00000 0.00000 0.00000 2.06216 A8 2.11061 -0.00022 0.00000 -0.00012 -0.00012 2.11049 A9 2.10251 0.00016 0.00000 0.00008 0.00008 2.10259 A10 2.12399 -0.00004 0.00000 0.00000 0.00000 2.12399 A11 2.04193 0.00002 0.00000 0.00002 0.00002 2.04195 A12 2.11720 0.00002 0.00000 -0.00002 -0.00002 2.11719 A13 2.09757 0.00000 0.00000 -0.00001 -0.00001 2.09756 A14 2.12722 0.00000 0.00000 -0.00002 -0.00002 2.12720 A15 2.05840 0.00000 0.00000 0.00003 0.00003 2.05843 A16 2.10876 0.00000 0.00000 -0.00001 -0.00001 2.10875 A17 2.12115 0.00000 0.00000 -0.00002 -0.00002 2.12112 A18 2.05328 0.00000 0.00000 0.00003 0.00003 2.05331 A19 2.16471 -0.00006 0.00000 -0.00008 -0.00008 2.16463 A20 2.13075 0.00008 0.00000 0.00018 0.00018 2.13093 A21 1.67458 -0.00022 0.00000 -0.00008 -0.00008 1.67450 A22 1.97829 -0.00001 0.00000 -0.00007 -0.00007 1.97822 A23 1.43225 0.00007 0.00000 0.00002 0.00002 1.43227 A24 1.72852 0.00011 0.00000 -0.00013 -0.00013 1.72839 A25 2.14676 -0.00001 0.00000 -0.00006 -0.00006 2.14669 A26 2.12651 0.00001 0.00000 0.00001 0.00001 2.12652 A27 1.94796 0.00001 0.00000 -0.00003 -0.00003 1.94794 A28 2.24720 0.00003 0.00000 0.00010 0.00010 2.24731 A29 2.12839 -0.00011 0.00000 0.00010 0.00010 2.12848 D1 0.01048 0.00000 0.00000 -0.00085 -0.00085 0.00963 D2 3.02936 0.00000 0.00000 -0.00073 -0.00073 3.02863 D3 3.13235 0.00000 0.00000 -0.00090 -0.00090 3.13145 D4 -0.13195 0.00000 0.00000 -0.00078 -0.00078 -0.13273 D5 -0.01899 -0.00001 0.00000 -0.00022 -0.00022 -0.01921 D6 3.12353 -0.00001 0.00000 -0.00042 -0.00042 3.12311 D7 -3.14000 -0.00002 0.00000 -0.00017 -0.00017 -3.14017 D8 0.00252 -0.00002 0.00000 -0.00037 -0.00037 0.00215 D9 0.01200 0.00002 0.00000 0.00144 0.00144 0.01343 D10 3.01940 0.00003 0.00000 0.00110 0.00110 3.02050 D11 -3.00541 0.00001 0.00000 0.00131 0.00131 -3.00409 D12 0.00200 0.00002 0.00000 0.00097 0.00097 0.00297 D13 2.77442 -0.00001 0.00000 -0.00040 -0.00040 2.77402 D14 0.03504 -0.00003 0.00000 -0.00015 -0.00015 0.03489 D15 -0.49500 -0.00001 0.00000 -0.00028 -0.00028 -0.49528 D16 3.04880 -0.00002 0.00000 -0.00002 -0.00002 3.04878 D17 -0.02725 -0.00002 0.00000 -0.00103 -0.00103 -0.02828 D18 3.12611 -0.00003 0.00000 -0.00134 -0.00134 3.12476 D19 -3.03530 0.00000 0.00000 -0.00067 -0.00067 -3.03598 D20 0.11806 -0.00001 0.00000 -0.00099 -0.00099 0.11707 D21 0.39623 -0.00003 0.00000 -0.00033 -0.00033 0.39590 D22 -2.90243 0.00003 0.00000 -0.00012 -0.00012 -2.90255 D23 -1.07721 0.00004 0.00000 -0.00029 -0.00029 -1.07750 D24 -2.88265 -0.00003 0.00000 -0.00068 -0.00068 -2.88333 D25 0.10188 0.00003 0.00000 -0.00047 -0.00047 0.10141 D26 1.92710 0.00004 0.00000 -0.00064 -0.00064 1.92646 D27 0.01968 0.00001 0.00000 -0.00005 -0.00005 0.01963 D28 -3.12363 0.00001 0.00000 -0.00018 -0.00018 -3.12381 D29 -3.13419 0.00002 0.00000 0.00028 0.00028 -3.13390 D30 0.00569 0.00002 0.00000 0.00015 0.00015 0.00584 D31 0.00384 0.00001 0.00000 0.00070 0.00070 0.00454 D32 -3.13865 0.00001 0.00000 0.00089 0.00089 -3.13775 D33 -3.13611 0.00001 0.00000 0.00083 0.00083 -3.13528 D34 0.00459 0.00001 0.00000 0.00102 0.00102 0.00561 D35 0.98644 -0.00006 0.00000 -0.00076 -0.00076 0.98568 D36 -1.17098 -0.00002 0.00000 -0.00069 -0.00069 -1.17167 D37 -3.13481 -0.00001 0.00000 -0.00063 -0.00063 -3.13545 D38 1.82311 -0.00008 0.00000 0.00103 0.00103 1.82414 Item Value Threshold Converged? Maximum Force 0.000221 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.003145 0.001800 NO RMS Displacement 0.000933 0.001200 YES Predicted change in Energy=-1.532436D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.196954 0.833817 0.051813 2 6 0 -0.858286 1.693366 0.583405 3 6 0 -0.621685 3.133489 0.577440 4 6 0 0.638641 3.621661 0.028606 5 6 0 1.587763 2.774896 -0.436143 6 6 0 1.358731 1.345222 -0.420181 7 1 0 0.015644 -0.240103 0.069249 8 1 0 0.788913 4.701856 0.018672 9 1 0 2.535162 3.134853 -0.830966 10 1 0 2.152007 0.701567 -0.800796 11 6 0 -1.614278 4.011739 0.926413 12 1 0 -2.467220 3.749674 1.541772 13 1 0 -1.540057 5.074121 0.725282 14 6 0 -2.075473 1.165987 0.932596 15 1 0 -2.758018 1.657987 1.617751 16 1 0 -2.281317 0.105814 0.857457 17 16 0 -3.369137 2.111476 -0.786585 18 8 0 -4.637667 1.537688 -0.469996 19 8 0 -2.917873 3.481011 -0.601274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461144 0.000000 3 C 2.496987 1.459442 0.000000 4 C 2.822711 2.503381 1.458750 0.000000 5 C 2.437260 2.862227 2.457153 1.354192 0.000000 6 C 1.354267 2.458363 2.848718 2.429427 1.447991 7 H 1.089258 2.183212 3.470673 3.911905 3.437615 8 H 3.913213 3.476090 2.182151 1.090642 2.134993 9 H 3.397246 3.948901 3.456775 2.138372 1.087667 10 H 2.136976 3.458546 3.937911 3.391921 2.179457 11 C 3.760940 2.462526 1.370527 2.456392 3.693157 12 H 4.221376 2.781284 2.171548 3.457229 4.615759 13 H 4.631516 3.451731 2.152049 2.709562 4.051988 14 C 2.459682 1.371717 2.471983 3.770139 4.228633 15 H 3.444310 2.163355 2.797012 4.233048 4.934753 16 H 2.705712 2.149522 3.464045 4.644818 4.875160 17 S 3.879733 2.890686 3.233198 4.359758 5.013362 18 O 4.913377 3.926527 4.446551 5.694820 6.347268 19 O 4.139602 2.973389 2.604346 3.614599 4.563620 6 7 8 9 10 6 C 0.000000 7 H 2.134638 0.000000 8 H 3.432823 5.002346 0.000000 9 H 2.180715 4.306819 2.495349 0.000000 10 H 1.090159 2.491539 4.304865 2.463453 0.000000 11 C 4.214547 4.633524 2.659996 4.590769 5.303337 12 H 4.926312 4.924557 3.718721 5.570612 6.009646 13 H 4.860015 5.575981 2.462109 4.773895 5.922793 14 C 3.695387 2.663687 4.641372 5.314559 4.592594 15 H 4.604195 3.700515 4.939930 6.016237 5.556298 16 H 4.051968 2.452950 5.590481 5.935009 4.770649 17 S 4.803554 4.209409 4.964664 5.992497 5.698340 18 O 5.999692 5.010452 6.300676 7.357357 6.848956 19 O 4.783694 4.785584 3.951590 5.468837 5.785223 11 12 13 14 15 11 C 0.000000 12 H 1.083908 0.000000 13 H 1.083798 1.811200 0.000000 14 C 2.882888 2.683282 3.950083 0.000000 15 H 2.706703 2.113171 3.734957 1.085066 0.000000 16 H 3.963073 3.712218 5.025039 1.082583 1.792911 17 S 3.102402 2.986369 3.795858 2.350128 2.521895 18 O 4.148707 3.694716 4.850796 2.944531 2.811803 19 O 2.077224 2.206335 2.489202 2.902022 2.876289 16 17 18 19 16 H 0.000000 17 S 2.812278 0.000000 18 O 3.060193 1.427805 0.000000 19 O 3.731629 1.453824 2.598350 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 1.565517 -1.555321 0.125099 2 6 0 0.585109 -0.606222 0.647548 3 6 0 0.885929 0.815660 0.514393 4 6 0 2.130852 1.197140 -0.143326 5 6 0 3.010154 0.271150 -0.594110 6 6 0 2.717970 -1.139944 -0.452268 7 1 0 1.337133 -2.614409 0.237602 8 1 0 2.329036 2.264596 -0.247059 9 1 0 3.946750 0.552283 -1.070315 10 1 0 3.456277 -1.849486 -0.826299 11 6 0 -0.042427 1.766382 0.849994 12 1 0 -0.866810 1.594768 1.532488 13 1 0 0.067334 2.805376 0.561792 14 6 0 -0.630887 -1.044066 1.107171 15 1 0 -1.246887 -0.467952 1.789816 16 1 0 -0.888819 -2.095269 1.127882 17 16 0 -1.983890 -0.168435 -0.603313 18 8 0 -3.255192 -0.652406 -0.169502 19 8 0 -1.460443 1.186953 -0.552986 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0103075 0.6907939 0.5918920 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 337.2981141453 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: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Actual_exo_diels\exo_TS_jh6215_new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000020 -0.000011 -0.000036 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) = -0.372726699942E-02 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 0.9999 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 0.000065423 0.000000658 0.000029096 2 6 -0.000002777 0.000040494 -0.000042662 3 6 -0.000042782 0.000014844 -0.000109880 4 6 0.000050126 -0.000024496 0.000006504 5 6 -0.000031842 0.000038039 0.000012329 6 6 -0.000039135 -0.000027627 0.000010440 7 1 -0.000007159 0.000001716 -0.000024204 8 1 -0.000008044 -0.000000160 -0.000025509 9 1 0.000001960 0.000002189 0.000008989 10 1 0.000001533 -0.000002296 0.000010160 11 6 0.000042854 -0.000010581 0.000104563 12 1 0.000005388 -0.000017373 -0.000004889 13 1 -0.000007404 0.000007087 0.000021162 14 6 -0.000060360 0.000015644 0.000077548 15 1 0.000008665 -0.000004737 0.000004358 16 1 -0.000008671 0.000008596 -0.000029563 17 16 -0.000038332 -0.000015102 -0.000038894 18 8 0.000037560 -0.000007853 0.000026664 19 8 0.000032997 -0.000019043 -0.000036213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109880 RMS 0.000033882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000170132 RMS 0.000040199 Search for a saddle point. Step number 19 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06143 0.00480 0.00967 0.01258 0.01318 Eigenvalues --- 0.01997 0.02217 0.02463 0.02606 0.02762 Eigenvalues --- 0.02862 0.02984 0.03424 0.04302 0.05742 Eigenvalues --- 0.06309 0.07852 0.08813 0.10190 0.10267 Eigenvalues --- 0.10640 0.10951 0.11107 0.11174 0.13043 Eigenvalues --- 0.14891 0.15340 0.15700 0.16624 0.16955 Eigenvalues --- 0.25503 0.25732 0.25978 0.26256 0.26748 Eigenvalues --- 0.26963 0.27491 0.27897 0.28111 0.32126 Eigenvalues --- 0.38058 0.41397 0.45711 0.47105 0.50368 Eigenvalues --- 0.51416 0.56234 0.63745 0.70898 0.85575 Eigenvalues --- 2.36709 Eigenvectors required to have negative eigenvalues: R15 D13 D15 R19 D21 1 0.67059 0.34697 0.30981 -0.22855 -0.20766 D38 D24 D36 R5 A28 1 0.17809 -0.15394 -0.13023 -0.11945 0.11644 RFO step: Lambda0=5.424548657D-11 Lambda=-3.01125648D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00101578 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76116 0.00001 0.00000 0.00008 0.00008 2.76124 R2 2.55919 -0.00003 0.00000 -0.00015 -0.00015 2.55904 R3 2.05840 0.00000 0.00000 0.00000 0.00000 2.05840 R4 2.75795 -0.00006 0.00000 -0.00009 -0.00009 2.75786 R5 2.59217 0.00006 0.00000 0.00020 0.00020 2.59237 R6 2.75664 0.00000 0.00000 0.00011 0.00011 2.75675 R7 2.58992 -0.00007 0.00000 -0.00008 -0.00008 2.58985 R8 2.55905 -0.00004 0.00000 -0.00016 -0.00016 2.55889 R9 2.06102 0.00000 0.00000 0.00000 0.00000 2.06102 R10 2.73631 0.00003 0.00000 0.00012 0.00012 2.73643 R11 2.05539 0.00000 0.00000 0.00001 0.00001 2.05540 R12 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R13 2.04829 0.00000 0.00000 0.00001 0.00001 2.04830 R14 2.04808 0.00000 0.00000 -0.00003 -0.00003 2.04805 R15 3.92538 0.00003 0.00000 0.00071 0.00071 3.92610 R16 2.05048 0.00000 0.00000 0.00001 0.00001 2.05049 R17 2.04578 0.00000 0.00000 0.00003 0.00003 2.04581 R18 2.69816 -0.00002 0.00000 0.00002 0.00002 2.69818 R19 2.74733 0.00002 0.00000 0.00013 0.00013 2.74746 A1 2.12258 -0.00002 0.00000 -0.00004 -0.00004 2.12254 A2 2.04199 0.00001 0.00000 0.00000 0.00000 2.04199 A3 2.11844 0.00000 0.00000 0.00004 0.00004 2.11848 A4 2.05095 0.00000 0.00000 0.00005 0.00005 2.05100 A5 2.10283 0.00007 0.00000 0.00005 0.00005 2.10288 A6 2.12266 -0.00006 0.00000 -0.00009 -0.00009 2.12256 A7 2.06216 0.00004 0.00000 -0.00004 -0.00004 2.06211 A8 2.11049 -0.00016 0.00000 0.00000 0.00000 2.11049 A9 2.10259 0.00013 0.00000 0.00005 0.00005 2.10264 A10 2.12399 -0.00003 0.00000 -0.00002 -0.00002 2.12398 A11 2.04195 0.00002 0.00000 -0.00002 -0.00002 2.04192 A12 2.11719 0.00001 0.00000 0.00004 0.00004 2.11723 A13 2.09756 0.00000 0.00000 0.00003 0.00003 2.09759 A14 2.12720 -0.00001 0.00000 0.00001 0.00001 2.12721 A15 2.05843 0.00000 0.00000 -0.00004 -0.00004 2.05839 A16 2.10875 0.00001 0.00000 0.00000 0.00000 2.10875 A17 2.12112 -0.00001 0.00000 0.00003 0.00003 2.12115 A18 2.05331 0.00000 0.00000 -0.00003 -0.00003 2.05328 A19 2.16463 -0.00005 0.00000 -0.00020 -0.00020 2.16443 A20 2.13093 0.00006 0.00000 0.00014 0.00014 2.13107 A21 1.67450 -0.00017 0.00000 -0.00038 -0.00038 1.67412 A22 1.97822 0.00000 0.00000 0.00008 0.00008 1.97830 A23 1.43227 0.00006 0.00000 0.00018 0.00018 1.43245 A24 1.72839 0.00007 0.00000 0.00008 0.00008 1.72847 A25 2.14669 0.00000 0.00000 -0.00002 -0.00002 2.14667 A26 2.12652 0.00000 0.00000 -0.00012 -0.00012 2.12641 A27 1.94794 0.00000 0.00000 -0.00001 -0.00001 1.94792 A28 2.24731 0.00003 0.00000 0.00000 0.00000 2.24731 A29 2.12848 -0.00006 0.00000 -0.00011 -0.00011 2.12837 D1 0.00963 0.00000 0.00000 -0.00084 -0.00084 0.00879 D2 3.02863 0.00001 0.00000 -0.00086 -0.00086 3.02777 D3 3.13145 0.00001 0.00000 -0.00068 -0.00068 3.13077 D4 -0.13273 0.00002 0.00000 -0.00070 -0.00070 -0.13343 D5 -0.01921 -0.00001 0.00000 -0.00020 -0.00020 -0.01941 D6 3.12311 -0.00001 0.00000 -0.00032 -0.00032 3.12279 D7 -3.14017 -0.00001 0.00000 -0.00037 -0.00037 -3.14054 D8 0.00215 -0.00001 0.00000 -0.00049 -0.00049 0.00166 D9 0.01343 0.00000 0.00000 0.00143 0.00143 0.01486 D10 3.02050 0.00002 0.00000 0.00148 0.00148 3.02198 D11 -3.00409 -0.00001 0.00000 0.00144 0.00144 -3.00265 D12 0.00297 0.00001 0.00000 0.00150 0.00150 0.00447 D13 2.77402 -0.00001 0.00000 -0.00089 -0.00089 2.77313 D14 0.03489 -0.00003 0.00000 -0.00042 -0.00042 0.03447 D15 -0.49528 0.00000 0.00000 -0.00090 -0.00090 -0.49618 D16 3.04878 -0.00002 0.00000 -0.00044 -0.00044 3.04834 D17 -0.02828 -0.00001 0.00000 -0.00105 -0.00105 -0.02933 D18 3.12476 -0.00001 0.00000 -0.00129 -0.00129 3.12348 D19 -3.03598 -0.00001 0.00000 -0.00110 -0.00110 -3.03708 D20 0.11707 -0.00001 0.00000 -0.00134 -0.00134 0.11572 D21 0.39590 -0.00004 0.00000 -0.00093 -0.00093 0.39497 D22 -2.90255 0.00001 0.00000 -0.00077 -0.00077 -2.90331 D23 -1.07750 0.00000 0.00000 -0.00089 -0.00089 -1.07839 D24 -2.88333 -0.00003 0.00000 -0.00088 -0.00088 -2.88421 D25 0.10141 0.00002 0.00000 -0.00071 -0.00071 0.10070 D26 1.92646 0.00001 0.00000 -0.00084 -0.00084 1.92562 D27 0.01963 0.00001 0.00000 0.00001 0.00001 0.01964 D28 -3.12381 0.00001 0.00000 0.00007 0.00007 -3.12374 D29 -3.13390 0.00001 0.00000 0.00026 0.00026 -3.13365 D30 0.00584 0.00001 0.00000 0.00031 0.00031 0.00616 D31 0.00454 0.00000 0.00000 0.00064 0.00064 0.00518 D32 -3.13775 0.00000 0.00000 0.00075 0.00075 -3.13700 D33 -3.13528 0.00000 0.00000 0.00059 0.00059 -3.13470 D34 0.00561 0.00000 0.00000 0.00070 0.00070 0.00631 D35 0.98568 -0.00005 0.00000 -0.00005 -0.00005 0.98563 D36 -1.17167 -0.00001 0.00000 0.00010 0.00010 -1.17156 D37 -3.13545 -0.00001 0.00000 0.00001 0.00001 -3.13543 D38 1.82414 -0.00008 0.00000 0.00026 0.00026 1.82440 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.003901 0.001800 NO RMS Displacement 0.001016 0.001200 YES Predicted change in Energy=-1.505362D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.197335 0.833677 0.052590 2 6 0 -0.858249 1.693329 0.583445 3 6 0 -0.621694 3.133413 0.577474 4 6 0 0.638254 3.621644 0.027670 5 6 0 1.587418 2.774904 -0.436788 6 6 0 1.358934 1.345090 -0.419601 7 1 0 0.016273 -0.240276 0.070644 8 1 0 0.787992 4.701903 0.016607 9 1 0 2.534542 3.134874 -0.832268 10 1 0 2.152601 0.701432 -0.799395 11 6 0 -1.613985 4.011562 0.927401 12 1 0 -2.466757 3.748974 1.542780 13 1 0 -1.539798 5.074078 0.727044 14 6 0 -2.075781 1.166030 0.931972 15 1 0 -2.758364 1.657788 1.617270 16 1 0 -2.281660 0.105876 0.856425 17 16 0 -3.368943 2.112113 -0.786967 18 8 0 -4.637487 1.538044 -0.470910 19 8 0 -2.917825 3.481665 -0.600879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461187 0.000000 3 C 2.497018 1.459396 0.000000 4 C 2.822727 2.503359 1.458809 0.000000 5 C 2.437249 2.862161 2.457119 1.354105 0.000000 6 C 1.354186 2.458307 2.848710 2.429429 1.448057 7 H 1.089258 2.183250 3.470685 3.911921 3.437629 8 H 3.913227 3.476051 2.182189 1.090644 2.134941 9 H 3.397207 3.948839 3.456762 2.138305 1.087670 10 H 2.136921 3.458515 3.937895 3.391891 2.179496 11 C 3.761002 2.462448 1.370487 2.456447 3.693144 12 H 4.221020 2.780881 2.171402 3.457291 4.615608 13 H 4.631794 3.451752 2.152084 2.709723 4.052182 14 C 2.459843 1.371823 2.471969 3.770117 4.228594 15 H 3.444350 2.163445 2.797142 4.233269 4.934868 16 H 2.705783 2.149563 3.463997 4.644712 4.875025 17 S 3.880412 2.890846 3.232975 4.358892 5.012727 18 O 4.913826 3.926628 4.446448 5.694156 6.346686 19 O 4.140421 2.973654 2.604230 3.613913 4.563294 6 7 8 9 10 6 C 0.000000 7 H 2.134588 0.000000 8 H 3.432848 5.002360 0.000000 9 H 2.180750 4.306804 2.495317 0.000000 10 H 1.090159 2.491521 4.304856 2.463452 0.000000 11 C 4.214586 4.633563 2.660001 4.590783 5.303391 12 H 4.926003 4.924098 3.718961 5.570544 6.009307 13 H 4.860328 5.576251 2.462080 4.774119 5.923163 14 C 3.695413 2.663883 4.641280 5.314505 4.592679 15 H 4.604212 3.700448 4.940182 6.016384 5.556300 16 H 4.051890 2.453114 5.590305 5.934838 4.770649 17 S 4.803759 4.210572 4.963149 5.991596 5.698914 18 O 5.999744 5.011305 6.299484 7.356524 6.849315 19 O 4.784191 4.786723 3.950108 5.468283 5.786046 11 12 13 14 15 11 C 0.000000 12 H 1.083912 0.000000 13 H 1.083783 1.811237 0.000000 14 C 2.882764 2.682824 3.949950 0.000000 15 H 2.706617 2.112733 3.734761 1.085072 0.000000 16 H 3.962980 3.711806 5.024950 1.082598 1.792920 17 S 3.102715 2.986800 3.796214 2.349913 2.521820 18 O 4.149112 3.695297 4.851217 2.944284 2.811749 19 O 2.077601 2.206850 2.489601 2.901867 2.876133 16 17 18 19 16 H 0.000000 17 S 2.812100 0.000000 18 O 3.059876 1.427813 0.000000 19 O 3.731540 1.453895 2.598421 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 1.566193 -1.555295 0.125652 2 6 0 0.585270 -0.606373 0.647575 3 6 0 0.885767 0.815543 0.514560 4 6 0 2.130128 1.197334 -0.144169 5 6 0 3.009624 0.271606 -0.594853 6 6 0 2.718330 -1.139633 -0.451952 7 1 0 1.338299 -2.614435 0.238655 8 1 0 2.327506 2.264844 -0.248893 9 1 0 3.945812 0.552943 -1.071745 10 1 0 3.457177 -1.848955 -0.825336 11 6 0 -0.042381 1.766010 0.851293 12 1 0 -0.866526 1.593635 1.533889 13 1 0 0.067183 2.805252 0.563965 14 6 0 -0.630986 -1.044450 1.106605 15 1 0 -1.247074 -0.468758 1.789536 16 1 0 -0.888779 -2.095713 1.126811 17 16 0 -1.983757 -0.168286 -0.603493 18 8 0 -3.254991 -0.652864 -0.170135 19 8 0 -1.460654 1.187277 -0.552273 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0099802 0.6908219 0.5919252 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 337.2971920430 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: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Actual_exo_diels\exo_TS_jh6215_new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000105 -0.000005 -0.000059 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372742778234E-02 A.U. after 12 cycles NFock= 11 Conv=0.58D-08 -V/T= 0.9999 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 -0.000040507 -0.000009965 0.000046615 2 6 -0.000090572 -0.000038263 -0.000039438 3 6 0.000000089 0.000040729 -0.000113495 4 6 -0.000031578 0.000022091 0.000045213 5 6 0.000030844 -0.000040748 -0.000009068 6 6 0.000042395 0.000028974 -0.000007531 7 1 -0.000008716 0.000000764 -0.000016282 8 1 -0.000005147 0.000001206 -0.000012011 9 1 0.000002683 -0.000000382 0.000004735 10 1 0.000000393 -0.000000275 -0.000000446 11 6 0.000030160 -0.000009364 0.000095167 12 1 -0.000000210 -0.000004195 -0.000003911 13 1 -0.000011397 0.000005446 0.000009154 14 6 0.000052484 0.000023796 0.000074233 15 1 0.000004982 0.000002607 -0.000012556 16 1 -0.000006081 0.000014294 -0.000024681 17 16 -0.000014481 0.000047726 -0.000028620 18 8 0.000036565 -0.000003356 0.000026108 19 8 0.000008093 -0.000081084 -0.000033185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113495 RMS 0.000035643 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 0.000145035 RMS 0.000033808 Search for a saddle point. Step number 20 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06241 0.00505 0.00894 0.01112 0.01278 Eigenvalues --- 0.01972 0.02254 0.02412 0.02682 0.02792 Eigenvalues --- 0.02982 0.03028 0.03430 0.04304 0.05749 Eigenvalues --- 0.06345 0.07850 0.08759 0.10179 0.10299 Eigenvalues --- 0.10607 0.10951 0.11106 0.11175 0.13045 Eigenvalues --- 0.14860 0.15333 0.15699 0.16613 0.16941 Eigenvalues --- 0.25514 0.25790 0.25979 0.26256 0.26754 Eigenvalues --- 0.26967 0.27533 0.27987 0.28120 0.32314 Eigenvalues --- 0.38105 0.41500 0.45800 0.47119 0.50367 Eigenvalues --- 0.51392 0.56235 0.63687 0.71033 0.85498 Eigenvalues --- 2.36030 Eigenvectors required to have negative eigenvalues: R15 D13 D15 R19 D21 1 -0.67339 -0.33797 -0.29877 0.22773 0.22087 D38 D24 D36 R5 D37 1 -0.18544 0.16984 0.13395 0.11955 0.11526 RFO step: Lambda0=7.073043283D-09 Lambda=-1.89828225D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00041360 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76124 -0.00002 0.00000 -0.00007 -0.00007 2.76117 R2 2.55904 0.00005 0.00000 0.00010 0.00010 2.55915 R3 2.05840 0.00000 0.00000 0.00000 0.00000 2.05840 R4 2.75786 -0.00001 0.00000 0.00008 0.00008 2.75794 R5 2.59237 -0.00005 0.00000 -0.00014 -0.00014 2.59223 R6 2.75675 -0.00002 0.00000 -0.00009 -0.00009 2.75666 R7 2.58985 -0.00005 0.00000 0.00003 0.00003 2.58988 R8 2.55889 0.00005 0.00000 0.00011 0.00011 2.55899 R9 2.06102 0.00000 0.00000 0.00000 0.00000 2.06102 R10 2.73643 0.00000 0.00000 -0.00008 -0.00008 2.73635 R11 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R12 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R13 2.04830 0.00000 0.00000 0.00001 0.00001 2.04830 R14 2.04805 0.00000 0.00000 -0.00001 -0.00001 2.04804 R15 3.92610 0.00002 0.00000 0.00022 0.00022 3.92632 R16 2.05049 -0.00001 0.00000 0.00002 0.00002 2.05050 R17 2.04581 -0.00001 0.00000 -0.00001 -0.00001 2.04581 R18 2.69818 -0.00003 0.00000 0.00003 0.00003 2.69820 R19 2.74746 -0.00005 0.00000 -0.00004 -0.00004 2.74742 A1 2.12254 -0.00001 0.00000 0.00001 0.00001 2.12255 A2 2.04199 0.00000 0.00000 0.00001 0.00001 2.04200 A3 2.11848 0.00001 0.00000 -0.00002 -0.00002 2.11846 A4 2.05100 0.00000 0.00000 -0.00004 -0.00004 2.05095 A5 2.10288 0.00004 0.00000 0.00005 0.00005 2.10292 A6 2.12256 -0.00004 0.00000 0.00001 0.00001 2.12257 A7 2.06211 0.00004 0.00000 0.00005 0.00005 2.06216 A8 2.11049 -0.00014 0.00000 -0.00010 -0.00010 2.11039 A9 2.10264 0.00010 0.00000 0.00005 0.00005 2.10270 A10 2.12398 -0.00002 0.00000 -0.00003 -0.00003 2.12395 A11 2.04192 0.00001 0.00000 0.00003 0.00003 2.04196 A12 2.11723 0.00001 0.00000 -0.00001 -0.00001 2.11722 A13 2.09759 0.00000 0.00000 -0.00001 -0.00001 2.09758 A14 2.12721 0.00000 0.00000 -0.00002 -0.00002 2.12719 A15 2.05839 0.00000 0.00000 0.00003 0.00003 2.05841 A16 2.10875 0.00000 0.00000 0.00000 0.00000 2.10876 A17 2.12115 0.00000 0.00000 -0.00003 -0.00003 2.12113 A18 2.05328 0.00000 0.00000 0.00003 0.00003 2.05330 A19 2.16443 -0.00003 0.00000 -0.00007 -0.00007 2.16436 A20 2.13107 0.00005 0.00000 0.00009 0.00009 2.13116 A21 1.67412 -0.00015 0.00000 -0.00038 -0.00038 1.67374 A22 1.97830 -0.00001 0.00000 0.00000 0.00000 1.97830 A23 1.43245 0.00005 0.00000 0.00025 0.00025 1.43270 A24 1.72847 0.00006 0.00000 0.00005 0.00005 1.72852 A25 2.14667 0.00000 0.00000 -0.00002 -0.00002 2.14666 A26 2.12641 0.00000 0.00000 0.00002 0.00002 2.12643 A27 1.94792 0.00001 0.00000 -0.00006 -0.00006 1.94786 A28 2.24731 0.00002 0.00000 -0.00012 -0.00012 2.24719 A29 2.12837 -0.00006 0.00000 -0.00012 -0.00012 2.12825 D1 0.00879 0.00001 0.00000 0.00012 0.00012 0.00890 D2 3.02777 0.00002 0.00000 0.00021 0.00021 3.02798 D3 3.13077 0.00001 0.00000 0.00011 0.00011 3.13088 D4 -0.13343 0.00002 0.00000 0.00020 0.00020 -0.13323 D5 -0.01941 0.00000 0.00000 -0.00035 -0.00035 -0.01977 D6 3.12279 0.00000 0.00000 -0.00028 -0.00028 3.12251 D7 -3.14054 0.00000 0.00000 -0.00034 -0.00034 -3.14088 D8 0.00166 0.00000 0.00000 -0.00027 -0.00027 0.00139 D9 0.01486 0.00000 0.00000 0.00034 0.00034 0.01520 D10 3.02198 0.00001 0.00000 0.00037 0.00037 3.02235 D11 -3.00265 -0.00002 0.00000 0.00024 0.00024 -3.00241 D12 0.00447 0.00000 0.00000 0.00027 0.00027 0.00474 D13 2.77313 0.00000 0.00000 -0.00023 -0.00023 2.77290 D14 0.03447 -0.00003 0.00000 -0.00005 -0.00005 0.03441 D15 -0.49618 0.00001 0.00000 -0.00013 -0.00013 -0.49631 D16 3.04834 -0.00002 0.00000 0.00005 0.00005 3.04838 D17 -0.02933 0.00000 0.00000 -0.00060 -0.00060 -0.02992 D18 3.12348 -0.00001 0.00000 -0.00066 -0.00066 3.12282 D19 -3.03708 0.00000 0.00000 -0.00061 -0.00061 -3.03769 D20 0.11572 0.00000 0.00000 -0.00068 -0.00068 0.11505 D21 0.39497 -0.00003 0.00000 -0.00033 -0.00033 0.39464 D22 -2.90331 0.00002 0.00000 -0.00020 -0.00020 -2.90351 D23 -1.07839 0.00001 0.00000 -0.00037 -0.00037 -1.07876 D24 -2.88421 -0.00002 0.00000 -0.00030 -0.00030 -2.88451 D25 0.10070 0.00003 0.00000 -0.00017 -0.00017 0.10053 D26 1.92562 0.00002 0.00000 -0.00034 -0.00034 1.92528 D27 0.01964 0.00001 0.00000 0.00037 0.00037 0.02001 D28 -3.12374 0.00000 0.00000 0.00017 0.00017 -3.12357 D29 -3.13365 0.00001 0.00000 0.00044 0.00044 -3.13320 D30 0.00616 0.00000 0.00000 0.00024 0.00024 0.00640 D31 0.00518 0.00000 0.00000 0.00011 0.00011 0.00529 D32 -3.13700 0.00000 0.00000 0.00004 0.00004 -3.13697 D33 -3.13470 0.00000 0.00000 0.00031 0.00031 -3.13439 D34 0.00631 0.00000 0.00000 0.00023 0.00023 0.00654 D35 0.98563 -0.00004 0.00000 0.00101 0.00101 0.98664 D36 -1.17156 -0.00002 0.00000 0.00104 0.00104 -1.17053 D37 -3.13543 -0.00001 0.00000 0.00101 0.00101 -3.13442 D38 1.82440 -0.00008 0.00000 -0.00120 -0.00120 1.82320 Item Value Threshold Converged? Maximum Force 0.000145 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.001761 0.001800 YES RMS Displacement 0.000414 0.001200 YES Predicted change in Energy=-9.137709D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4612 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3542 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4594 -DE/DX = 0.0 ! ! R5 R(2,14) 1.3718 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.4588 -DE/DX = 0.0 ! ! R7 R(3,11) 1.3705 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3541 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0906 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4481 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0877 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0902 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0839 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0838 -DE/DX = 0.0 ! ! R15 R(11,19) 2.0776 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0851 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0826 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4278 -DE/DX = 0.0 ! ! R19 R(17,19) 1.4539 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.6126 -DE/DX = 0.0 ! ! A2 A(2,1,7) 116.9975 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.38 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.5134 -DE/DX = 0.0 ! ! A5 A(1,2,14) 120.4859 -DE/DX = 0.0 ! ! A6 A(3,2,14) 121.6138 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.1503 -DE/DX = 0.0 ! ! A8 A(2,3,11) 120.9221 -DE/DX = -0.0001 ! ! A9 A(4,3,11) 120.4726 -DE/DX = 0.0001 ! ! A10 A(3,4,5) 121.6948 -DE/DX = 0.0 ! ! A11 A(3,4,8) 116.9937 -DE/DX = 0.0 ! ! A12 A(5,4,8) 121.3083 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.183 -DE/DX = 0.0 ! ! A14 A(4,5,9) 121.8801 -DE/DX = 0.0 ! ! A15 A(6,5,9) 117.9369 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8226 -DE/DX = 0.0 ! ! A17 A(1,6,10) 121.5332 -DE/DX = 0.0 ! ! A18 A(5,6,10) 117.6442 -DE/DX = 0.0 ! ! A19 A(3,11,12) 124.0125 -DE/DX = 0.0 ! ! A20 A(3,11,13) 122.1014 -DE/DX = 0.0 ! ! A21 A(3,11,19) 95.92 -DE/DX = -0.0001 ! ! A22 A(12,11,13) 113.3482 -DE/DX = 0.0 ! ! A23 A(12,11,19) 82.0734 -DE/DX = 0.0 ! ! A24 A(13,11,19) 99.0338 -DE/DX = 0.0001 ! ! A25 A(2,14,15) 122.9954 -DE/DX = 0.0 ! ! A26 A(2,14,16) 121.8341 -DE/DX = 0.0 ! ! A27 A(15,14,16) 111.6077 -DE/DX = 0.0 ! ! A28 A(18,17,19) 128.7612 -DE/DX = 0.0 ! ! A29 A(11,19,17) 121.9468 -DE/DX = -0.0001 ! ! D1 D(6,1,2,3) 0.5034 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) 173.4784 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.38 -DE/DX = 0.0 ! ! D4 D(7,1,2,14) -7.6451 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.1122 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 178.9228 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.9397 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.0953 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.8514 -DE/DX = 0.0 ! ! D10 D(1,2,3,11) 173.147 -DE/DX = 0.0 ! ! D11 D(14,2,3,4) -172.0394 -DE/DX = 0.0 ! ! D12 D(14,2,3,11) 0.2562 -DE/DX = 0.0 ! ! D13 D(1,2,14,15) 158.8887 -DE/DX = 0.0 ! ! D14 D(1,2,14,16) 1.9748 -DE/DX = 0.0 ! ! D15 D(3,2,14,15) -28.4291 -DE/DX = 0.0 ! ! D16 D(3,2,14,16) 174.657 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -1.6803 -DE/DX = 0.0 ! ! D18 D(2,3,4,8) 178.962 -DE/DX = 0.0 ! ! D19 D(11,3,4,5) -174.0119 -DE/DX = 0.0 ! ! D20 D(11,3,4,8) 6.6304 -DE/DX = 0.0 ! ! D21 D(2,3,11,12) 22.6301 -DE/DX = 0.0 ! ! D22 D(2,3,11,13) -166.3475 -DE/DX = 0.0 ! ! D23 D(2,3,11,19) -61.7871 -DE/DX = 0.0 ! ! D24 D(4,3,11,12) -165.2528 -DE/DX = 0.0 ! ! D25 D(4,3,11,13) 5.7696 -DE/DX = 0.0 ! ! D26 D(4,3,11,19) 110.33 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) 1.1252 -DE/DX = 0.0 ! ! D28 D(3,4,5,9) -178.9772 -DE/DX = 0.0 ! ! D29 D(8,4,5,6) -179.5447 -DE/DX = 0.0 ! ! D30 D(8,4,5,9) 0.3529 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 0.2966 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) -179.737 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) -179.6049 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) 0.3615 -DE/DX = 0.0 ! ! D35 D(3,11,19,17) 56.4722 -DE/DX = 0.0 ! ! D36 D(12,11,19,17) -67.1257 -DE/DX = 0.0 ! ! D37 D(13,11,19,17) -179.6471 -DE/DX = 0.0 ! ! D38 D(18,17,19,11) 104.5304 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.197335 0.833677 0.052590 2 6 0 -0.858249 1.693329 0.583445 3 6 0 -0.621694 3.133413 0.577474 4 6 0 0.638254 3.621644 0.027670 5 6 0 1.587418 2.774904 -0.436788 6 6 0 1.358934 1.345090 -0.419601 7 1 0 0.016273 -0.240276 0.070644 8 1 0 0.787992 4.701903 0.016607 9 1 0 2.534542 3.134874 -0.832268 10 1 0 2.152601 0.701432 -0.799395 11 6 0 -1.613985 4.011562 0.927401 12 1 0 -2.466757 3.748974 1.542780 13 1 0 -1.539798 5.074078 0.727044 14 6 0 -2.075781 1.166030 0.931972 15 1 0 -2.758364 1.657788 1.617270 16 1 0 -2.281660 0.105876 0.856425 17 16 0 -3.368943 2.112113 -0.786967 18 8 0 -4.637487 1.538044 -0.470910 19 8 0 -2.917825 3.481665 -0.600879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461187 0.000000 3 C 2.497018 1.459396 0.000000 4 C 2.822727 2.503359 1.458809 0.000000 5 C 2.437249 2.862161 2.457119 1.354105 0.000000 6 C 1.354186 2.458307 2.848710 2.429429 1.448057 7 H 1.089258 2.183250 3.470685 3.911921 3.437629 8 H 3.913227 3.476051 2.182189 1.090644 2.134941 9 H 3.397207 3.948839 3.456762 2.138305 1.087670 10 H 2.136921 3.458515 3.937895 3.391891 2.179496 11 C 3.761002 2.462448 1.370487 2.456447 3.693144 12 H 4.221020 2.780881 2.171402 3.457291 4.615608 13 H 4.631794 3.451752 2.152084 2.709723 4.052182 14 C 2.459843 1.371823 2.471969 3.770117 4.228594 15 H 3.444350 2.163445 2.797142 4.233269 4.934868 16 H 2.705783 2.149563 3.463997 4.644712 4.875025 17 S 3.880412 2.890846 3.232975 4.358892 5.012727 18 O 4.913826 3.926628 4.446448 5.694156 6.346686 19 O 4.140421 2.973654 2.604230 3.613913 4.563294 6 7 8 9 10 6 C 0.000000 7 H 2.134588 0.000000 8 H 3.432848 5.002360 0.000000 9 H 2.180750 4.306804 2.495317 0.000000 10 H 1.090159 2.491521 4.304856 2.463452 0.000000 11 C 4.214586 4.633563 2.660001 4.590783 5.303391 12 H 4.926003 4.924098 3.718961 5.570544 6.009307 13 H 4.860328 5.576251 2.462080 4.774119 5.923163 14 C 3.695413 2.663883 4.641280 5.314505 4.592679 15 H 4.604212 3.700448 4.940182 6.016384 5.556300 16 H 4.051890 2.453114 5.590305 5.934838 4.770649 17 S 4.803759 4.210572 4.963149 5.991596 5.698914 18 O 5.999744 5.011305 6.299484 7.356524 6.849315 19 O 4.784191 4.786723 3.950108 5.468283 5.786046 11 12 13 14 15 11 C 0.000000 12 H 1.083912 0.000000 13 H 1.083783 1.811237 0.000000 14 C 2.882764 2.682824 3.949950 0.000000 15 H 2.706617 2.112733 3.734761 1.085072 0.000000 16 H 3.962980 3.711806 5.024950 1.082598 1.792920 17 S 3.102715 2.986800 3.796214 2.349913 2.521820 18 O 4.149112 3.695297 4.851217 2.944284 2.811749 19 O 2.077601 2.206850 2.489601 2.901867 2.876133 16 17 18 19 16 H 0.000000 17 S 2.812100 0.000000 18 O 3.059876 1.427813 0.000000 19 O 3.731540 1.453895 2.598421 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 1.566193 -1.555295 0.125652 2 6 0 0.585270 -0.606373 0.647575 3 6 0 0.885767 0.815543 0.514560 4 6 0 2.130128 1.197334 -0.144169 5 6 0 3.009624 0.271606 -0.594853 6 6 0 2.718330 -1.139633 -0.451952 7 1 0 1.338299 -2.614435 0.238655 8 1 0 2.327506 2.264844 -0.248893 9 1 0 3.945812 0.552943 -1.071745 10 1 0 3.457177 -1.848955 -0.825336 11 6 0 -0.042381 1.766010 0.851293 12 1 0 -0.866526 1.593635 1.533889 13 1 0 0.067183 2.805252 0.563965 14 6 0 -0.630986 -1.044450 1.106605 15 1 0 -1.247074 -0.468758 1.789536 16 1 0 -0.888779 -2.095713 1.126811 17 16 0 -1.983757 -0.168286 -0.603493 18 8 0 -3.254991 -0.652864 -0.170135 19 8 0 -1.460654 1.187277 -0.552273 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0099802 0.6908219 0.5919252 ********************************************************************** 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 -- -1.16874 -1.10167 -1.08063 -1.01842 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84886 -0.77589 -0.74769 -0.71676 Alpha occ. eigenvalues -- -0.63684 -0.61351 -0.59375 -0.56136 -0.54492 Alpha occ. eigenvalues -- -0.54021 -0.53150 -0.51864 -0.51312 -0.49682 Alpha occ. eigenvalues -- -0.48164 -0.45779 -0.44369 -0.43621 -0.42764 Alpha occ. eigenvalues -- -0.40143 -0.38040 -0.34390 -0.31284 Alpha virt. eigenvalues -- -0.03879 -0.01315 0.02277 0.03063 0.04076 Alpha virt. eigenvalues -- 0.08868 0.10092 0.13865 0.14011 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17962 0.18554 0.18989 0.20317 Alpha virt. eigenvalues -- 0.20572 0.20986 0.21091 0.21237 0.21971 Alpha virt. eigenvalues -- 0.22124 0.22270 0.23445 0.27925 0.28865 Alpha virt. eigenvalues -- 0.29454 0.29990 0.33110 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16874 -1.10167 -1.08063 -1.01842 -0.99243 1 1 C 1S 0.02034 0.31334 -0.15278 0.15306 -0.36890 2 1PX -0.01006 0.00929 -0.02576 0.16200 0.04619 3 1PY 0.00873 0.11226 -0.04628 0.01498 -0.01340 4 1PZ 0.00326 -0.00489 0.01089 -0.07988 -0.02224 5 2 C 1S 0.06719 0.38672 -0.10667 -0.27097 -0.31989 6 1PX -0.02926 0.04225 -0.05036 0.15109 0.04400 7 1PY 0.00783 0.04432 0.00578 -0.07193 0.19082 8 1PZ -0.00165 -0.03443 0.01775 -0.06422 -0.00620 9 3 C 1S 0.04681 0.38644 -0.09445 -0.29640 0.27733 10 1PX -0.02067 0.01392 -0.05364 0.17121 0.05053 11 1PY -0.01156 -0.05876 0.02794 -0.02856 0.20613 12 1PZ 0.00197 -0.02356 0.01605 -0.07350 -0.03573 13 4 C 1S 0.01228 0.31316 -0.14682 0.12558 0.39194 14 1PX -0.00711 -0.03501 -0.00811 0.14046 -0.02502 15 1PY -0.00485 -0.10188 0.05349 -0.09072 0.00508 16 1PZ 0.00258 0.01689 0.00180 -0.07008 0.01295 17 5 C 1S 0.00688 0.28432 -0.16377 0.35593 0.19463 18 1PX -0.00473 -0.10039 0.04698 -0.03768 -0.05231 19 1PY -0.00079 -0.01980 0.01454 -0.06053 0.13276 20 1PZ 0.00205 0.05075 -0.02449 0.01940 0.02723 21 6 C 1S 0.00811 0.29023 -0.16830 0.37554 -0.14883 22 1PX -0.00529 -0.08258 0.03744 -0.01595 0.09554 23 1PY 0.00229 0.06399 -0.03379 0.06202 0.10135 24 1PZ 0.00229 0.04149 -0.01951 0.00853 -0.04727 25 7 H 1S 0.00774 0.09555 -0.04705 0.04021 -0.16971 26 8 H 1S 0.00346 0.09740 -0.04416 0.02707 0.18070 27 9 H 1S 0.00115 0.08082 -0.05047 0.13528 0.07831 28 10 H 1S 0.00147 0.08371 -0.05265 0.14492 -0.06081 29 11 C 1S 0.03883 0.20247 0.00383 -0.35203 0.29777 30 1PX -0.00703 0.05684 -0.03680 -0.04911 0.08984 31 1PY -0.02368 -0.08027 0.00057 0.08846 -0.01652 32 1PZ -0.00394 -0.02787 -0.00584 0.00471 -0.03660 33 12 H 1S 0.03037 0.07831 0.01704 -0.15475 0.09020 34 13 H 1S 0.00913 0.06776 0.00079 -0.12348 0.14048 35 14 C 1S 0.09216 0.17710 -0.02962 -0.29951 -0.30805 36 1PX -0.01508 0.09337 -0.01935 -0.07319 -0.10425 37 1PY 0.02781 0.04500 0.00921 -0.06397 0.01425 38 1PZ -0.02712 -0.03524 0.00466 0.01835 0.03984 39 15 H 1S 0.05506 0.06384 -0.00565 -0.13606 -0.09495 40 16 H 1S 0.03361 0.05443 -0.01888 -0.10068 -0.13836 41 17 S 1S 0.62415 -0.03440 0.04141 0.03651 -0.00785 42 1PX 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0.20077 -0.04625 0.03837 4 1PZ -0.08762 -0.06530 -0.00836 -0.09068 0.09419 5 2 C 1S -0.15307 -0.16657 0.20023 -0.16260 0.13023 6 1PX 0.14890 -0.23833 0.02310 -0.05168 0.10686 7 1PY 0.04239 -0.03097 0.31810 0.09712 -0.10808 8 1PZ -0.06095 0.10573 0.00143 0.00064 -0.07634 9 3 C 1S 0.10525 -0.20149 0.22721 0.13964 -0.15594 10 1PX -0.14433 -0.18322 -0.10329 0.08927 -0.12497 11 1PY 0.13552 0.11260 -0.28255 0.08304 -0.05995 12 1PZ 0.06294 0.08349 0.06136 -0.03765 0.06849 13 4 C 1S -0.29636 -0.17203 -0.28252 0.08116 -0.10925 14 1PX -0.14320 0.15718 -0.06829 -0.15502 0.19425 15 1PY 0.05008 -0.02310 -0.18795 0.05894 -0.06538 16 1PZ 0.07069 -0.08505 0.03779 0.08288 -0.10128 17 5 C 1S -0.25350 0.30956 0.09788 -0.16762 0.18885 18 1PX 0.03507 0.12675 0.06210 -0.05776 0.07497 19 1PY -0.20855 -0.13700 -0.22860 -0.06883 0.10498 20 1PZ -0.01926 -0.06679 -0.03100 0.02963 -0.03925 21 6 C 1S 0.30812 0.26574 0.10570 0.14520 -0.19183 22 1PX -0.08550 0.18368 0.14747 0.00131 -0.05210 23 1PY -0.16068 0.08736 0.17025 -0.11658 0.12767 24 1PZ 0.04278 -0.09448 -0.07240 -0.00356 0.02521 25 7 H 1S 0.11191 -0.08050 -0.25494 -0.02130 0.06562 26 8 H 1S -0.12269 -0.06710 -0.24894 0.04965 -0.06187 27 9 H 1S -0.12195 0.19835 0.04966 -0.12414 0.15290 28 10 H 1S 0.15549 0.17758 0.05653 0.11253 -0.16635 29 11 C 1S 0.37819 0.26309 -0.15392 -0.11625 0.20971 30 1PX 0.01658 -0.09874 0.03095 0.14310 -0.11436 31 1PY 0.00054 0.04049 -0.18317 -0.06409 0.09310 32 1PZ -0.00076 0.05377 0.00343 -0.01973 0.09780 33 12 H 1S 0.16103 0.18876 -0.07482 -0.11659 0.17116 34 13 H 1S 0.17363 0.12870 -0.17565 -0.08327 0.13066 35 14 C 1S -0.32729 0.32722 -0.16771 0.10094 -0.24092 36 1PX -0.03948 -0.09168 0.07825 -0.16428 0.11463 37 1PY 0.00038 0.01055 0.15471 0.00899 0.03065 38 1PZ 0.01138 0.05290 -0.03183 0.01548 -0.11694 39 15 H 1S -0.12885 0.21038 -0.07589 0.10795 -0.17723 40 16 H 1S -0.14468 0.15791 -0.17706 0.06746 -0.15040 41 17 S 1S -0.03708 0.01421 0.00815 0.41410 0.31674 42 1PX -0.04387 0.04517 -0.00492 0.07476 0.00706 43 1PY 0.01858 -0.04691 0.01635 -0.03742 -0.00535 44 1PZ -0.01792 0.06676 -0.02189 0.00027 -0.04339 45 1D 0 -0.00343 0.01118 -0.00360 0.00862 -0.00011 46 1D+1 -0.00508 0.00712 -0.00101 0.00656 0.00161 47 1D-1 0.00399 0.00230 0.00041 -0.00335 0.00607 48 1D+2 0.00529 0.00481 0.00181 -0.00833 0.00244 49 1D-2 0.00602 -0.00883 0.00418 -0.00768 -0.00219 50 18 O 1S 0.06751 -0.04521 0.00954 -0.41228 -0.29624 51 1PX -0.00662 0.01561 -0.00510 0.19182 0.15654 52 1PY 0.00844 -0.01253 0.00733 0.05195 0.06872 53 1PZ -0.00954 0.02524 -0.01154 -0.04603 -0.07709 54 19 O 1S 0.05045 -0.04608 -0.03687 -0.41168 -0.30315 55 1PX 0.03127 0.04684 -0.00933 -0.08613 -0.05559 56 1PY 0.03595 0.02006 -0.03598 -0.24673 -0.16196 57 1PZ 0.03218 0.06667 -0.02045 -0.03978 0.01652 11 12 13 14 15 O O O O O Eigenvalues -- -0.63684 -0.61351 -0.59375 -0.56136 -0.54492 1 1 C 1S 0.00749 0.07969 -0.17718 -0.00401 0.00146 2 1PX -0.12508 0.20475 0.06573 -0.09733 -0.06546 3 1PY -0.25010 -0.18307 0.20865 0.02310 -0.07584 4 1PZ 0.05776 -0.09873 -0.03427 -0.08218 0.11076 5 2 C 1S 0.10300 -0.02732 0.21071 0.00349 0.03505 6 1PX -0.15014 -0.07588 -0.14939 -0.06031 0.17253 7 1PY -0.07304 0.27018 -0.03599 -0.01858 0.08704 8 1PZ 0.06428 0.05659 0.06040 -0.23543 0.05479 9 3 C 1S 0.09591 -0.01541 -0.21249 -0.01680 0.06765 10 1PX -0.11835 -0.18824 0.11566 -0.07664 0.14066 11 1PY 0.14136 -0.20248 -0.13192 -0.00399 -0.14858 12 1PZ 0.05582 0.10861 -0.04925 -0.23919 0.02345 13 4 C 1S 0.00207 0.07561 0.17456 0.00539 0.01407 14 1PX -0.00480 0.25116 0.03363 -0.08496 -0.05725 15 1PY 0.27970 0.06206 0.22374 0.04660 0.00805 16 1PZ 0.00071 -0.12432 -0.01633 -0.08582 0.08645 17 5 C 1S 0.04179 -0.02304 -0.19246 -0.01138 -0.01719 18 1PX 0.32467 -0.00221 -0.13969 0.00353 0.14026 19 1PY 0.04232 0.31662 -0.03658 -0.02908 0.02773 20 1PZ -0.16677 0.00446 0.07138 -0.09406 -0.02213 21 6 C 1S 0.03272 -0.03115 0.18268 0.00398 -0.02845 22 1PX 0.27502 -0.12671 0.10985 0.00972 0.16927 23 1PY -0.18984 -0.27663 -0.12775 0.00330 -0.10020 24 1PZ 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0.01777 -0.30832 -0.12397 44 1PZ -0.10663 0.12526 -0.02438 0.27364 0.02439 45 1D 0 -0.01297 0.00985 -0.00216 0.01948 0.00895 46 1D+1 -0.00106 0.00382 0.00298 -0.01035 -0.02032 47 1D-1 -0.00618 0.01341 0.00593 0.00219 -0.00245 48 1D+2 -0.00138 0.00341 0.00639 0.03306 0.04821 49 1D-2 0.00731 0.00049 -0.00737 0.03808 -0.02833 50 18 O 1S 0.03599 0.03211 -0.02115 -0.06367 -0.31534 51 1PX -0.04660 -0.01066 0.00309 0.27886 0.38449 52 1PY 0.00611 -0.00728 0.03678 -0.20142 0.17895 53 1PZ -0.05941 0.09074 -0.04080 0.17415 -0.18895 54 19 O 1S -0.01701 -0.02833 -0.01962 0.12532 0.22120 55 1PX -0.02651 0.04992 -0.03785 0.42044 -0.08041 56 1PY -0.04980 -0.03390 0.02373 0.09001 0.47002 57 1PZ -0.11532 0.14722 0.01732 0.27929 0.06480 16 17 18 19 20 O O O O O Eigenvalues -- -0.54021 -0.53150 -0.51864 -0.51312 -0.49682 1 1 C 1S 0.02204 0.06663 0.00104 0.05273 0.06191 2 1PX -0.19006 0.11504 0.05764 0.08145 -0.08259 3 1PY -0.00680 0.43529 -0.00552 -0.11360 -0.10011 4 1PZ 0.12544 -0.02667 -0.03944 -0.04592 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0.34554 0.01188 0.26307 0.04887 -0.03968 45 1D 0 0.02522 0.00335 0.01991 0.01320 -0.00746 46 1D+1 -0.00765 -0.00588 -0.02302 -0.00839 0.00152 47 1D-1 0.03557 -0.00648 0.02953 -0.00834 -0.01509 48 1D+2 -0.04107 0.00042 0.02550 0.00636 -0.00623 49 1D-2 -0.03939 -0.00124 -0.06332 -0.01593 0.05724 50 18 O 1S 0.08897 -0.02450 -0.14039 -0.00534 0.01090 51 1PX -0.13474 0.03768 0.13258 0.00381 0.10371 52 1PY 0.13568 0.01141 0.36511 0.06518 -0.26142 53 1PZ 0.40563 0.00845 0.15545 0.07306 -0.04530 54 19 O 1S -0.16470 0.02549 0.01503 -0.00381 0.05773 55 1PX -0.19875 -0.01102 -0.20915 -0.02448 0.17594 56 1PY -0.20235 0.03757 0.17321 0.03497 -0.02599 57 1PZ 0.33183 -0.03116 0.27970 -0.05418 -0.05819 21 22 23 24 25 O O O O O Eigenvalues -- -0.48164 -0.45779 -0.44369 -0.43621 -0.42764 1 1 C 1S -0.04264 -0.00918 0.00419 -0.02363 0.00204 2 1PX 0.21497 0.27091 -0.14871 0.06125 0.02114 3 1PY 0.06267 -0.09389 -0.01092 -0.31823 0.04247 4 1PZ 0.22135 -0.18820 -0.20554 0.01846 -0.00926 5 2 C 1S 0.03802 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8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.638742 Mulliken charges: 1 1 C -0.259717 2 C 0.204437 3 C -0.142572 4 C -0.069849 5 C -0.221106 6 C -0.055195 7 H 0.160582 8 H 0.143313 9 H 0.154479 10 H 0.141278 11 C -0.089367 12 H 0.147610 13 H 0.147777 14 C -0.543282 15 H 0.178499 16 H 0.176662 17 S 1.198100 18 O -0.632906 19 O -0.638742 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.099135 2 C 0.204437 3 C -0.142572 4 C 0.073465 5 C -0.066627 6 C 0.086082 11 C 0.206020 14 C -0.188121 17 S 1.198100 18 O -0.632906 19 O -0.638742 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8173 Y= 0.5606 Z= -0.3790 Tot= 2.8974 N-N= 3.372971920430D+02 E-N=-6.031115020839D+02 KE=-3.430441462965D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168743 -0.903545 2 O -1.101665 -1.079633 3 O -1.080632 -0.893312 4 O -1.018420 -1.014070 5 O -0.992433 -1.003348 6 O -0.905683 -0.908863 7 O -0.848859 -0.859768 8 O -0.775885 -0.777235 9 O -0.747685 -0.660358 10 O -0.716763 -0.679432 11 O -0.636843 -0.621348 12 O -0.613511 -0.578977 13 O -0.593746 -0.609643 14 O -0.561363 -0.453502 15 O -0.544915 -0.420877 16 O -0.540207 -0.425516 17 O -0.531498 -0.525509 18 O -0.518644 -0.427154 19 O -0.513121 -0.530823 20 O -0.496817 -0.469618 21 O -0.481639 -0.445764 22 O -0.457789 -0.442603 23 O -0.443685 -0.332541 24 O -0.436207 -0.436474 25 O -0.427643 -0.277712 26 O -0.401426 -0.384098 27 O -0.380398 -0.366260 28 O -0.343902 -0.288663 29 O -0.312837 -0.335561 30 V -0.038787 -0.289031 31 V -0.013149 -0.177877 32 V 0.022770 -0.163157 33 V 0.030635 -0.239450 34 V 0.040764 -0.195736 35 V 0.088679 -0.205943 36 V 0.100920 -0.068729 37 V 0.138652 -0.214496 38 V 0.140107 -0.210278 39 V 0.156070 -0.225789 40 V 0.165490 -0.197110 41 V 0.179617 -0.216142 42 V 0.185539 -0.207820 43 V 0.189886 -0.214383 44 V 0.203170 -0.217401 45 V 0.205724 -0.238986 46 V 0.209863 -0.244421 47 V 0.210910 -0.256065 48 V 0.212369 -0.238400 49 V 0.219709 -0.221984 50 V 0.221236 -0.212577 51 V 0.222695 -0.224467 52 V 0.234451 -0.256016 53 V 0.279245 -0.063749 54 V 0.288655 -0.119639 55 V 0.294538 -0.095726 56 V 0.299899 -0.102747 57 V 0.331100 -0.035834 Total kinetic energy from orbitals=-3.430441462965D+01 1|1| IMPERIAL COLLEGE-CHWS-284|FTS|RPM6|ZDO|C8H8O2S1|JH6215|19-Dec-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint inte gral=grid=ultrafine pop=full||Title Card Required||0,1|C,0.1973353194, 0.833676692,0.0525898608|C,-0.8582494385,1.6933289624,0.5834447211|C,- 0.621694412,3.1334130371,0.5774742867|C,0.6382538184,3.6216435169,0.02 76703618|C,1.5874178584,2.7749042454,-0.4367878284|C,1.358934288,1.345 0901747,-0.419600615|H,0.0162728839,-0.2402760407,0.070643613|H,0.7879 919227,4.7019027994,0.0166071594|H,2.5345418211,3.1348735533,-0.832267 9924|H,2.1526009404,0.7014318179,-0.7993953425|C,-1.6139850192,4.01156 24088,0.9274005287|H,-2.4667574673,3.7489737098,1.542779604|H,-1.53979 78255,5.0740775642,0.7270441391|C,-2.0757808988,1.1660302451,0.9319715 957|H,-2.7583643418,1.6577884344,1.6172704454|H,-2.2816595344,0.105876 4985,0.8564254709|S,-3.3689428284,2.1121126048,-0.7869669885|O,-4.6374 866282,1.5380435187,-0.4709095107|O,-2.917825368,3.4816652073,-0.60087 8509||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0037274|RMSD=5.846e-009 |RMSF=3.564e-005|Dipole=1.1028411,0.2814044,-0.063261|PG=C01 [X(C8H8O2 S1)]||@ ADAM SMITH SAID, "THE REAL PRICE OF ANYTHING IS THE TOIL AND TROUBLE OF ACQUIRING IT." BUT IN ALL UNDERTAKINGS WITH NATURE WE SHOULD FIRST READ CAREFULLY THE SMALL PRINT IN THE CONTRACT. THIS MIGHT DISCLOSE THAT THE REAL PRICE IS TO BE PAID BY THOSE WHO INHERIT THE DEPLETION AND DESPOILATION THAT FOLLOWS. -- E. R. HARRISON IN "COSMOLOGY" (1980) Job cpu time: 0 days 0 hours 0 minutes 37.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 19 17:53:28 2017. 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: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Actual_exo_diels\exo_TS_jh6215_new.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.1973353194,0.833676692,0.0525898608 C,0,-0.8582494385,1.6933289624,0.5834447211 C,0,-0.621694412,3.1334130371,0.5774742867 C,0,0.6382538184,3.6216435169,0.0276703618 C,0,1.5874178584,2.7749042454,-0.4367878284 C,0,1.358934288,1.3450901747,-0.419600615 H,0,0.0162728839,-0.2402760407,0.070643613 H,0,0.7879919227,4.7019027994,0.0166071594 H,0,2.5345418211,3.1348735533,-0.8322679924 H,0,2.1526009404,0.7014318179,-0.7993953425 C,0,-1.6139850192,4.0115624088,0.9274005287 H,0,-2.4667574673,3.7489737098,1.542779604 H,0,-1.5397978255,5.0740775642,0.7270441391 C,0,-2.0757808988,1.1660302451,0.9319715957 H,0,-2.7583643418,1.6577884344,1.6172704454 H,0,-2.2816595344,0.1058764985,0.8564254709 S,0,-3.3689428284,2.1121126048,-0.7869669885 O,0,-4.6374866282,1.5380435187,-0.4709095107 O,0,-2.917825368,3.4816652073,-0.600878509 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4612 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3542 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0893 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4594 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.3718 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4588 calculate D2E/DX2 analytically ! ! R7 R(3,11) 1.3705 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3541 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0906 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4481 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0877 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0902 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0839 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0838 calculate D2E/DX2 analytically ! ! R15 R(11,19) 2.0776 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0851 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0826 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4278 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.4539 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.6126 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 116.9975 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.38 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.5134 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 120.4859 calculate D2E/DX2 analytically ! ! A6 A(3,2,14) 121.6138 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.1503 calculate D2E/DX2 analytically ! ! A8 A(2,3,11) 120.9221 calculate D2E/DX2 analytically ! ! A9 A(4,3,11) 120.4726 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 121.6948 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 116.9937 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 121.3083 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.183 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 121.8801 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 117.9369 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.8226 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 121.5332 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 117.6442 calculate D2E/DX2 analytically ! ! A19 A(3,11,12) 124.0125 calculate D2E/DX2 analytically ! ! A20 A(3,11,13) 122.1014 calculate D2E/DX2 analytically ! ! A21 A(3,11,19) 95.92 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 113.3482 calculate D2E/DX2 analytically ! ! A23 A(12,11,19) 82.0734 calculate D2E/DX2 analytically ! ! A24 A(13,11,19) 99.0338 calculate D2E/DX2 analytically ! ! A25 A(2,14,15) 122.9954 calculate D2E/DX2 analytically ! ! A26 A(2,14,16) 121.8341 calculate D2E/DX2 analytically ! ! A27 A(15,14,16) 111.6077 calculate D2E/DX2 analytically ! ! A28 A(18,17,19) 128.7612 calculate D2E/DX2 analytically ! ! A29 A(11,19,17) 121.9468 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.5034 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,14) 173.4784 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.38 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,14) -7.6451 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.1122 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 178.9228 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.9397 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.0953 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.8514 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,11) 173.147 calculate D2E/DX2 analytically ! ! D11 D(14,2,3,4) -172.0394 calculate D2E/DX2 analytically ! ! D12 D(14,2,3,11) 0.2562 calculate D2E/DX2 analytically ! ! D13 D(1,2,14,15) 158.8887 calculate D2E/DX2 analytically ! ! D14 D(1,2,14,16) 1.9748 calculate D2E/DX2 analytically ! ! D15 D(3,2,14,15) -28.4291 calculate D2E/DX2 analytically ! ! D16 D(3,2,14,16) 174.657 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -1.6803 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,8) 178.962 calculate D2E/DX2 analytically ! ! D19 D(11,3,4,5) -174.0119 calculate D2E/DX2 analytically ! ! D20 D(11,3,4,8) 6.6304 calculate D2E/DX2 analytically ! ! D21 D(2,3,11,12) 22.6301 calculate D2E/DX2 analytically ! ! D22 D(2,3,11,13) -166.3475 calculate D2E/DX2 analytically ! ! D23 D(2,3,11,19) -61.7871 calculate D2E/DX2 analytically ! ! D24 D(4,3,11,12) -165.2528 calculate D2E/DX2 analytically ! ! D25 D(4,3,11,13) 5.7696 calculate D2E/DX2 analytically ! ! D26 D(4,3,11,19) 110.33 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,6) 1.1252 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,9) -178.9772 calculate D2E/DX2 analytically ! ! D29 D(8,4,5,6) -179.5447 calculate D2E/DX2 analytically ! ! D30 D(8,4,5,9) 0.3529 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 0.2966 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) -179.737 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) -179.6049 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) 0.3615 calculate D2E/DX2 analytically ! ! D35 D(3,11,19,17) 56.4722 calculate D2E/DX2 analytically ! ! D36 D(12,11,19,17) -67.1257 calculate D2E/DX2 analytically ! ! D37 D(13,11,19,17) -179.6471 calculate D2E/DX2 analytically ! ! D38 D(18,17,19,11) 104.5304 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 0.197335 0.833677 0.052590 2 6 0 -0.858249 1.693329 0.583445 3 6 0 -0.621694 3.133413 0.577474 4 6 0 0.638254 3.621644 0.027670 5 6 0 1.587418 2.774904 -0.436788 6 6 0 1.358934 1.345090 -0.419601 7 1 0 0.016273 -0.240276 0.070644 8 1 0 0.787992 4.701903 0.016607 9 1 0 2.534542 3.134874 -0.832268 10 1 0 2.152601 0.701432 -0.799395 11 6 0 -1.613985 4.011562 0.927401 12 1 0 -2.466757 3.748974 1.542780 13 1 0 -1.539798 5.074078 0.727044 14 6 0 -2.075781 1.166030 0.931972 15 1 0 -2.758364 1.657788 1.617270 16 1 0 -2.281660 0.105876 0.856425 17 16 0 -3.368943 2.112113 -0.786967 18 8 0 -4.637487 1.538044 -0.470910 19 8 0 -2.917825 3.481665 -0.600879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461187 0.000000 3 C 2.497018 1.459396 0.000000 4 C 2.822727 2.503359 1.458809 0.000000 5 C 2.437249 2.862161 2.457119 1.354105 0.000000 6 C 1.354186 2.458307 2.848710 2.429429 1.448057 7 H 1.089258 2.183250 3.470685 3.911921 3.437629 8 H 3.913227 3.476051 2.182189 1.090644 2.134941 9 H 3.397207 3.948839 3.456762 2.138305 1.087670 10 H 2.136921 3.458515 3.937895 3.391891 2.179496 11 C 3.761002 2.462448 1.370487 2.456447 3.693144 12 H 4.221020 2.780881 2.171402 3.457291 4.615608 13 H 4.631794 3.451752 2.152084 2.709723 4.052182 14 C 2.459843 1.371823 2.471969 3.770117 4.228594 15 H 3.444350 2.163445 2.797142 4.233269 4.934868 16 H 2.705783 2.149563 3.463997 4.644712 4.875025 17 S 3.880412 2.890846 3.232975 4.358892 5.012727 18 O 4.913826 3.926628 4.446448 5.694156 6.346686 19 O 4.140421 2.973654 2.604230 3.613913 4.563294 6 7 8 9 10 6 C 0.000000 7 H 2.134588 0.000000 8 H 3.432848 5.002360 0.000000 9 H 2.180750 4.306804 2.495317 0.000000 10 H 1.090159 2.491521 4.304856 2.463452 0.000000 11 C 4.214586 4.633563 2.660001 4.590783 5.303391 12 H 4.926003 4.924098 3.718961 5.570544 6.009307 13 H 4.860328 5.576251 2.462080 4.774119 5.923163 14 C 3.695413 2.663883 4.641280 5.314505 4.592679 15 H 4.604212 3.700448 4.940182 6.016384 5.556300 16 H 4.051890 2.453114 5.590305 5.934838 4.770649 17 S 4.803759 4.210572 4.963149 5.991596 5.698914 18 O 5.999744 5.011305 6.299484 7.356524 6.849315 19 O 4.784191 4.786723 3.950108 5.468283 5.786046 11 12 13 14 15 11 C 0.000000 12 H 1.083912 0.000000 13 H 1.083783 1.811237 0.000000 14 C 2.882764 2.682824 3.949950 0.000000 15 H 2.706617 2.112733 3.734761 1.085072 0.000000 16 H 3.962980 3.711806 5.024950 1.082598 1.792920 17 S 3.102715 2.986800 3.796214 2.349913 2.521820 18 O 4.149112 3.695297 4.851217 2.944284 2.811749 19 O 2.077601 2.206850 2.489601 2.901867 2.876133 16 17 18 19 16 H 0.000000 17 S 2.812100 0.000000 18 O 3.059876 1.427813 0.000000 19 O 3.731540 1.453895 2.598421 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 1.566193 -1.555295 0.125652 2 6 0 0.585270 -0.606373 0.647575 3 6 0 0.885767 0.815543 0.514560 4 6 0 2.130128 1.197334 -0.144169 5 6 0 3.009624 0.271606 -0.594853 6 6 0 2.718330 -1.139633 -0.451952 7 1 0 1.338299 -2.614435 0.238655 8 1 0 2.327506 2.264844 -0.248893 9 1 0 3.945812 0.552943 -1.071745 10 1 0 3.457177 -1.848955 -0.825336 11 6 0 -0.042381 1.766010 0.851293 12 1 0 -0.866526 1.593635 1.533889 13 1 0 0.067183 2.805252 0.563965 14 6 0 -0.630986 -1.044450 1.106605 15 1 0 -1.247074 -0.468758 1.789536 16 1 0 -0.888779 -2.095713 1.126811 17 16 0 -1.983757 -0.168286 -0.603493 18 8 0 -3.254991 -0.652864 -0.170135 19 8 0 -1.460654 1.187277 -0.552273 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0099802 0.6908219 0.5919252 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.959676671014 -2.939081117833 0.237447786873 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.105999167854 -1.145878897307 1.223739900835 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.673856884299 1.541152497897 0.972378344591 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 4.025358402356 2.262632937566 -0.272439508478 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 5.687364830055 0.513260812597 -1.124108772956 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 5.136899669132 -2.153594563010 -0.854065010336 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 2.529018033149 -4.940566419710 0.450991917411 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 4.398349289857 4.279935509283 -0.470338739976 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 7.456504992815 1.044911641758 -2.025304642841 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 6.533117043909 -3.494018374393 -1.559658308201 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 C11 Shell 11 SP 6 bf 29 - 32 -0.080088263177 3.337275748598 1.608709953028 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 33 - 33 -1.637496009964 3.011534116103 2.898629677649 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 34 - 34 0.126957053482 5.301158127055 1.065739401373 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 C14 Shell 14 SP 6 bf 35 - 38 -1.192390795932 -1.973725231038 2.091180410085 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 39 - 39 -2.356628446925 -0.885824624087 3.381733048585 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 -1.679548555119 -3.960324308197 2.129364010658 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 S17 Shell 17 SPD 6 bf 41 - 49 -3.748757075156 -0.318013560469 -1.140436821605 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 O18 Shell 18 SP 6 bf 50 - 53 -6.151040923988 -1.233734061327 -0.321508694759 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 O19 Shell 19 SP 6 bf 54 - 57 -2.760236525052 2.243628833188 -1.043644535343 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 337.2971920430 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: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Actual_exo_diels\exo_TS_jh6215_new.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) = -0.372742778228E-02 A.U. after 2 cycles NFock= 1 Conv=0.67D-09 -V/T= 0.9999 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=3.22D-01 Max=4.70D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.14D-02 Max=7.47D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.64D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.45D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.60D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.96D-04 Max=3.80D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.50D-05 Max=4.42D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.14D-05 Max=1.01D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.58D-06 Max=2.21D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=5.78D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.03D-07 Max=7.16D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.87D-08 Max=1.55D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.89D-09 Max=3.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.11 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 -- -1.16874 -1.10167 -1.08063 -1.01842 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84886 -0.77589 -0.74769 -0.71676 Alpha occ. eigenvalues -- -0.63684 -0.61351 -0.59375 -0.56136 -0.54492 Alpha occ. eigenvalues -- -0.54021 -0.53150 -0.51864 -0.51312 -0.49682 Alpha occ. eigenvalues -- -0.48164 -0.45779 -0.44369 -0.43621 -0.42764 Alpha occ. eigenvalues -- -0.40143 -0.38040 -0.34390 -0.31284 Alpha virt. eigenvalues -- -0.03879 -0.01315 0.02277 0.03063 0.04076 Alpha virt. eigenvalues -- 0.08868 0.10092 0.13865 0.14011 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17962 0.18554 0.18989 0.20317 Alpha virt. eigenvalues -- 0.20572 0.20986 0.21091 0.21237 0.21971 Alpha virt. eigenvalues -- 0.22124 0.22270 0.23445 0.27925 0.28865 Alpha virt. eigenvalues -- 0.29454 0.29990 0.33110 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16874 -1.10167 -1.08063 -1.01842 -0.99243 1 1 C 1S 0.02034 0.31334 -0.15278 0.15306 -0.36890 2 1PX -0.01006 0.00929 -0.02576 0.16200 0.04619 3 1PY 0.00873 0.11226 -0.04628 0.01498 -0.01340 4 1PZ 0.00326 -0.00489 0.01089 -0.07988 -0.02224 5 2 C 1S 0.06719 0.38672 -0.10667 -0.27097 -0.31989 6 1PX -0.02926 0.04225 -0.05036 0.15109 0.04400 7 1PY 0.00783 0.04432 0.00578 -0.07193 0.19082 8 1PZ -0.00165 -0.03443 0.01775 -0.06422 -0.00620 9 3 C 1S 0.04681 0.38644 -0.09445 -0.29640 0.27733 10 1PX -0.02067 0.01392 -0.05364 0.17121 0.05053 11 1PY -0.01156 -0.05876 0.02794 -0.02856 0.20613 12 1PZ 0.00197 -0.02356 0.01605 -0.07350 -0.03573 13 4 C 1S 0.01228 0.31316 -0.14682 0.12558 0.39194 14 1PX -0.00711 -0.03501 -0.00811 0.14046 -0.02502 15 1PY -0.00485 -0.10188 0.05349 -0.09072 0.00508 16 1PZ 0.00258 0.01689 0.00180 -0.07008 0.01295 17 5 C 1S 0.00688 0.28432 -0.16377 0.35593 0.19463 18 1PX -0.00473 -0.10039 0.04698 -0.03768 -0.05231 19 1PY -0.00079 -0.01980 0.01454 -0.06053 0.13276 20 1PZ 0.00205 0.05075 -0.02449 0.01940 0.02723 21 6 C 1S 0.00811 0.29023 -0.16830 0.37554 -0.14883 22 1PX -0.00529 -0.08258 0.03744 -0.01595 0.09554 23 1PY 0.00229 0.06399 -0.03379 0.06202 0.10135 24 1PZ 0.00229 0.04149 -0.01951 0.00853 -0.04727 25 7 H 1S 0.00774 0.09555 -0.04705 0.04021 -0.16971 26 8 H 1S 0.00346 0.09740 -0.04416 0.02707 0.18070 27 9 H 1S 0.00115 0.08082 -0.05047 0.13528 0.07831 28 10 H 1S 0.00147 0.08371 -0.05265 0.14492 -0.06081 29 11 C 1S 0.03883 0.20247 0.00383 -0.35203 0.29777 30 1PX -0.00703 0.05684 -0.03680 -0.04911 0.08984 31 1PY -0.02368 -0.08027 0.00057 0.08846 -0.01652 32 1PZ -0.00394 -0.02787 -0.00584 0.00471 -0.03660 33 12 H 1S 0.03037 0.07831 0.01704 -0.15475 0.09020 34 13 H 1S 0.00913 0.06776 0.00079 -0.12348 0.14048 35 14 C 1S 0.09216 0.17710 -0.02962 -0.29951 -0.30805 36 1PX -0.01508 0.09337 -0.01935 -0.07319 -0.10425 37 1PY 0.02781 0.04500 0.00921 -0.06397 0.01425 38 1PZ -0.02712 -0.03524 0.00466 0.01835 0.03984 39 15 H 1S 0.05506 0.06384 -0.00565 -0.13606 -0.09495 40 16 H 1S 0.03361 0.05443 -0.01888 -0.10068 -0.13836 41 17 S 1S 0.62415 -0.03440 0.04141 0.03651 -0.00785 42 1PX 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0.20077 -0.04625 0.03837 4 1PZ -0.08762 -0.06530 -0.00836 -0.09068 0.09419 5 2 C 1S -0.15307 -0.16657 0.20023 -0.16260 0.13023 6 1PX 0.14890 -0.23833 0.02310 -0.05168 0.10686 7 1PY 0.04239 -0.03097 0.31810 0.09712 -0.10808 8 1PZ -0.06095 0.10573 0.00143 0.00064 -0.07634 9 3 C 1S 0.10525 -0.20149 0.22721 0.13964 -0.15594 10 1PX -0.14433 -0.18322 -0.10329 0.08927 -0.12497 11 1PY 0.13552 0.11260 -0.28255 0.08304 -0.05995 12 1PZ 0.06294 0.08349 0.06136 -0.03765 0.06849 13 4 C 1S -0.29636 -0.17203 -0.28252 0.08116 -0.10925 14 1PX -0.14320 0.15718 -0.06829 -0.15502 0.19425 15 1PY 0.05008 -0.02310 -0.18795 0.05894 -0.06538 16 1PZ 0.07069 -0.08505 0.03779 0.08288 -0.10128 17 5 C 1S -0.25350 0.30956 0.09788 -0.16762 0.18885 18 1PX 0.03507 0.12675 0.06210 -0.05776 0.07497 19 1PY -0.20855 -0.13700 -0.22860 -0.06883 0.10498 20 1PZ -0.01926 -0.06679 -0.03100 0.02963 -0.03925 21 6 C 1S 0.30812 0.26574 0.10570 0.14520 -0.19183 22 1PX -0.08550 0.18368 0.14747 0.00131 -0.05210 23 1PY -0.16068 0.08736 0.17025 -0.11658 0.12767 24 1PZ 0.04278 -0.09448 -0.07240 -0.00356 0.02521 25 7 H 1S 0.11191 -0.08050 -0.25494 -0.02130 0.06562 26 8 H 1S -0.12269 -0.06710 -0.24894 0.04965 -0.06187 27 9 H 1S -0.12195 0.19835 0.04966 -0.12414 0.15290 28 10 H 1S 0.15549 0.17758 0.05653 0.11253 -0.16635 29 11 C 1S 0.37819 0.26309 -0.15392 -0.11625 0.20971 30 1PX 0.01658 -0.09874 0.03095 0.14310 -0.11436 31 1PY 0.00054 0.04049 -0.18317 -0.06409 0.09310 32 1PZ -0.00076 0.05377 0.00343 -0.01973 0.09780 33 12 H 1S 0.16103 0.18876 -0.07482 -0.11659 0.17116 34 13 H 1S 0.17363 0.12870 -0.17565 -0.08327 0.13066 35 14 C 1S -0.32729 0.32722 -0.16771 0.10094 -0.24092 36 1PX -0.03948 -0.09168 0.07825 -0.16428 0.11463 37 1PY 0.00038 0.01055 0.15471 0.00899 0.03065 38 1PZ 0.01138 0.05290 -0.03183 0.01548 -0.11694 39 15 H 1S -0.12885 0.21038 -0.07589 0.10795 -0.17723 40 16 H 1S -0.14468 0.15791 -0.17706 0.06746 -0.15040 41 17 S 1S -0.03708 0.01421 0.00815 0.41410 0.31674 42 1PX -0.04387 0.04517 -0.00492 0.07476 0.00706 43 1PY 0.01858 -0.04691 0.01635 -0.03742 -0.00535 44 1PZ -0.01792 0.06676 -0.02189 0.00027 -0.04339 45 1D 0 -0.00343 0.01118 -0.00360 0.00862 -0.00011 46 1D+1 -0.00508 0.00712 -0.00101 0.00656 0.00161 47 1D-1 0.00399 0.00230 0.00041 -0.00335 0.00607 48 1D+2 0.00529 0.00481 0.00181 -0.00833 0.00244 49 1D-2 0.00602 -0.00883 0.00418 -0.00768 -0.00219 50 18 O 1S 0.06751 -0.04521 0.00954 -0.41228 -0.29624 51 1PX -0.00662 0.01561 -0.00510 0.19182 0.15654 52 1PY 0.00844 -0.01253 0.00733 0.05195 0.06872 53 1PZ -0.00954 0.02524 -0.01154 -0.04603 -0.07709 54 19 O 1S 0.05045 -0.04608 -0.03687 -0.41168 -0.30315 55 1PX 0.03127 0.04684 -0.00933 -0.08613 -0.05559 56 1PY 0.03595 0.02006 -0.03598 -0.24673 -0.16196 57 1PZ 0.03218 0.06667 -0.02045 -0.03978 0.01652 11 12 13 14 15 O O O O O Eigenvalues -- -0.63684 -0.61351 -0.59375 -0.56136 -0.54492 1 1 C 1S 0.00749 0.07969 -0.17718 -0.00401 0.00146 2 1PX -0.12508 0.20475 0.06573 -0.09733 -0.06546 3 1PY -0.25010 -0.18307 0.20865 0.02310 -0.07584 4 1PZ 0.05776 -0.09873 -0.03427 -0.08218 0.11076 5 2 C 1S 0.10300 -0.02732 0.21071 0.00349 0.03505 6 1PX -0.15014 -0.07588 -0.14939 -0.06031 0.17253 7 1PY -0.07304 0.27018 -0.03599 -0.01858 0.08704 8 1PZ 0.06428 0.05659 0.06040 -0.23543 0.05479 9 3 C 1S 0.09591 -0.01541 -0.21249 -0.01680 0.06765 10 1PX -0.11835 -0.18824 0.11566 -0.07664 0.14066 11 1PY 0.14136 -0.20248 -0.13192 -0.00399 -0.14858 12 1PZ 0.05582 0.10861 -0.04925 -0.23919 0.02345 13 4 C 1S 0.00207 0.07561 0.17456 0.00539 0.01407 14 1PX -0.00480 0.25116 0.03363 -0.08496 -0.05725 15 1PY 0.27970 0.06206 0.22374 0.04660 0.00805 16 1PZ 0.00071 -0.12432 -0.01633 -0.08582 0.08645 17 5 C 1S 0.04179 -0.02304 -0.19246 -0.01138 -0.01719 18 1PX 0.32467 -0.00221 -0.13969 0.00353 0.14026 19 1PY 0.04232 0.31662 -0.03658 -0.02908 0.02773 20 1PZ -0.16677 0.00446 0.07138 -0.09406 -0.02213 21 6 C 1S 0.03272 -0.03115 0.18268 0.00398 -0.02845 22 1PX 0.27502 -0.12671 0.10985 0.00972 0.16927 23 1PY -0.18984 -0.27663 -0.12775 0.00330 -0.10020 24 1PZ 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0.01777 -0.30832 -0.12397 44 1PZ -0.10663 0.12526 -0.02438 0.27364 0.02439 45 1D 0 -0.01297 0.00985 -0.00216 0.01948 0.00895 46 1D+1 -0.00106 0.00382 0.00298 -0.01035 -0.02032 47 1D-1 -0.00618 0.01341 0.00593 0.00219 -0.00245 48 1D+2 -0.00138 0.00341 0.00639 0.03306 0.04821 49 1D-2 0.00731 0.00049 -0.00737 0.03808 -0.02833 50 18 O 1S 0.03599 0.03211 -0.02115 -0.06367 -0.31534 51 1PX -0.04660 -0.01066 0.00309 0.27886 0.38449 52 1PY 0.00611 -0.00728 0.03678 -0.20142 0.17895 53 1PZ -0.05941 0.09074 -0.04080 0.17415 -0.18895 54 19 O 1S -0.01701 -0.02833 -0.01962 0.12532 0.22120 55 1PX -0.02651 0.04992 -0.03785 0.42044 -0.08041 56 1PY -0.04980 -0.03390 0.02373 0.09001 0.47002 57 1PZ -0.11532 0.14722 0.01732 0.27929 0.06480 16 17 18 19 20 O O O O O Eigenvalues -- -0.54021 -0.53150 -0.51864 -0.51312 -0.49682 1 1 C 1S 0.02204 0.06663 0.00104 0.05273 0.06191 2 1PX -0.19006 0.11504 0.05764 0.08145 -0.08259 3 1PY -0.00680 0.43529 -0.00552 -0.11360 -0.10011 4 1PZ 0.12544 -0.02667 -0.03944 -0.04592 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0.34554 0.01188 0.26307 0.04887 -0.03968 45 1D 0 0.02522 0.00335 0.01991 0.01320 -0.00746 46 1D+1 -0.00765 -0.00588 -0.02302 -0.00839 0.00152 47 1D-1 0.03557 -0.00648 0.02953 -0.00834 -0.01509 48 1D+2 -0.04107 0.00042 0.02550 0.00636 -0.00623 49 1D-2 -0.03939 -0.00124 -0.06332 -0.01593 0.05724 50 18 O 1S 0.08897 -0.02450 -0.14039 -0.00534 0.01090 51 1PX -0.13474 0.03768 0.13258 0.00381 0.10371 52 1PY 0.13568 0.01141 0.36511 0.06518 -0.26142 53 1PZ 0.40563 0.00845 0.15545 0.07306 -0.04530 54 19 O 1S -0.16470 0.02549 0.01503 -0.00381 0.05773 55 1PX -0.19875 -0.01102 -0.20915 -0.02448 0.17594 56 1PY -0.20235 0.03757 0.17321 0.03497 -0.02599 57 1PZ 0.33183 -0.03116 0.27970 -0.05418 -0.05819 21 22 23 24 25 O O O O O Eigenvalues -- -0.48164 -0.45779 -0.44369 -0.43621 -0.42764 1 1 C 1S -0.04264 -0.00918 0.00419 -0.02363 0.00204 2 1PX 0.21497 0.27091 -0.14871 0.06125 0.02114 3 1PY 0.06267 -0.09389 -0.01092 -0.31823 0.04248 4 1PZ 0.22135 -0.18820 -0.20554 0.01846 -0.00926 5 2 C 1S 0.03802 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8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.638742 Mulliken charges: 1 1 C -0.259716 2 C 0.204436 3 C -0.142572 4 C -0.069849 5 C -0.221106 6 C -0.055195 7 H 0.160582 8 H 0.143313 9 H 0.154479 10 H 0.141278 11 C -0.089367 12 H 0.147610 13 H 0.147777 14 C -0.543282 15 H 0.178499 16 H 0.176662 17 S 1.198100 18 O -0.632906 19 O -0.638742 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.099135 2 C 0.204436 3 C -0.142572 4 C 0.073465 5 C -0.066627 6 C 0.086082 11 C 0.206020 14 C -0.188121 17 S 1.198100 18 O -0.632906 19 O -0.638742 APT charges: 1 1 C -0.407526 2 C 0.488566 3 C -0.429951 4 C 0.039050 5 C -0.438653 6 C 0.118203 7 H 0.183913 8 H 0.161233 9 H 0.200957 10 H 0.172876 11 C 0.039028 12 H 0.129550 13 H 0.185754 14 C -0.885194 15 H 0.186760 16 H 0.227707 17 S 1.399823 18 O -0.835514 19 O -0.536600 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.223613 2 C 0.488566 3 C -0.429951 4 C 0.200284 5 C -0.237696 6 C 0.291079 11 C 0.354332 14 C -0.470727 17 S 1.399823 18 O -0.835514 19 O -0.536600 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8173 Y= 0.5606 Z= -0.3790 Tot= 2.8974 N-N= 3.372971920430D+02 E-N=-6.031115020803D+02 KE=-3.430441463158D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168743 -0.903545 2 O -1.101665 -1.079633 3 O -1.080632 -0.893312 4 O -1.018420 -1.014070 5 O -0.992433 -1.003348 6 O -0.905683 -0.908863 7 O -0.848859 -0.859768 8 O -0.775885 -0.777235 9 O -0.747685 -0.660358 10 O -0.716763 -0.679432 11 O -0.636843 -0.621348 12 O -0.613511 -0.578977 13 O -0.593746 -0.609643 14 O -0.561363 -0.453502 15 O -0.544915 -0.420877 16 O -0.540207 -0.425516 17 O -0.531498 -0.525509 18 O -0.518644 -0.427154 19 O -0.513121 -0.530823 20 O -0.496817 -0.469618 21 O -0.481639 -0.445764 22 O -0.457789 -0.442603 23 O -0.443685 -0.332541 24 O -0.436207 -0.436474 25 O -0.427643 -0.277712 26 O -0.401426 -0.384098 27 O -0.380398 -0.366260 28 O -0.343902 -0.288663 29 O -0.312837 -0.335561 30 V -0.038787 -0.289031 31 V -0.013149 -0.177877 32 V 0.022770 -0.163157 33 V 0.030635 -0.239450 34 V 0.040764 -0.195736 35 V 0.088679 -0.205943 36 V 0.100920 -0.068729 37 V 0.138652 -0.214496 38 V 0.140107 -0.210278 39 V 0.156070 -0.225789 40 V 0.165490 -0.197110 41 V 0.179617 -0.216142 42 V 0.185539 -0.207820 43 V 0.189886 -0.214383 44 V 0.203170 -0.217401 45 V 0.205724 -0.238986 46 V 0.209863 -0.244421 47 V 0.210910 -0.256065 48 V 0.212369 -0.238400 49 V 0.219709 -0.221984 50 V 0.221236 -0.212577 51 V 0.222695 -0.224467 52 V 0.234451 -0.256016 53 V 0.279245 -0.063749 54 V 0.288655 -0.119639 55 V 0.294538 -0.095726 56 V 0.299899 -0.102747 57 V 0.331100 -0.035834 Total kinetic energy from orbitals=-3.430441463158D+01 Exact polarizability: 159.846 11.127 117.277 -17.488 0.050 47.197 Approx polarizability: 127.148 14.948 106.632 -18.819 -1.820 37.935 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 --- -350.4918 -1.0497 -0.3333 -0.0286 0.5731 1.7093 Low frequencies --- 2.1278 66.1241 95.8803 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2330539 37.2508982 41.3194778 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 -- -350.4918 66.1240 95.8803 Red. masses -- 7.2568 7.5051 5.8357 Frc consts -- 0.5252 0.0193 0.0316 IR Inten -- 33.1138 3.0182 0.9174 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.02 0.04 0.01 -0.14 0.18 -0.04 0.12 2 6 0.00 -0.02 0.06 0.01 -0.03 -0.12 0.06 -0.05 -0.09 3 6 0.02 0.06 0.06 0.01 -0.01 -0.03 0.01 -0.04 -0.13 4 6 0.05 0.01 -0.01 0.10 0.03 0.16 -0.01 -0.03 -0.17 5 6 0.01 0.01 -0.02 0.16 0.06 0.21 0.10 -0.02 0.03 6 6 -0.01 -0.02 -0.01 0.11 0.05 0.03 0.22 -0.02 0.22 7 1 0.01 -0.02 -0.03 0.00 0.01 -0.29 0.24 -0.04 0.22 8 1 0.05 0.01 -0.02 0.12 0.04 0.27 -0.11 -0.03 -0.33 9 1 0.00 -0.03 -0.05 0.23 0.09 0.38 0.11 0.00 0.04 10 1 0.00 0.00 -0.03 0.14 0.08 0.04 0.34 -0.01 0.43 11 6 0.31 0.10 0.29 -0.03 -0.04 -0.10 0.04 -0.05 -0.03 12 1 -0.02 0.04 -0.14 -0.12 -0.06 -0.21 0.12 -0.07 0.06 13 1 0.39 0.14 0.47 -0.01 -0.03 -0.07 0.01 -0.05 -0.02 14 6 0.20 -0.08 0.27 0.02 -0.07 -0.13 0.04 -0.07 -0.15 15 1 -0.04 0.06 -0.07 0.03 -0.11 -0.08 0.01 -0.09 -0.17 16 1 0.14 -0.06 0.26 0.04 -0.07 -0.18 0.06 -0.07 -0.18 17 16 -0.12 0.04 -0.11 -0.13 -0.06 0.00 -0.13 0.10 0.00 18 8 -0.02 -0.05 -0.02 -0.12 0.22 0.34 -0.09 -0.04 -0.03 19 8 -0.24 -0.06 -0.24 0.04 -0.11 -0.24 -0.18 0.11 0.17 4 5 6 A A A Frequencies -- 107.7125 158.0632 218.1071 Red. masses -- 5.0155 13.1128 5.5494 Frc consts -- 0.0343 0.1930 0.1555 IR Inten -- 3.9512 6.9621 38.5414 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.02 -0.16 0.07 0.05 -0.03 -0.03 0.05 0.09 2 6 -0.03 0.08 -0.08 0.10 0.04 0.05 -0.05 0.10 -0.06 3 6 0.06 0.06 -0.06 0.11 0.03 0.01 0.09 0.09 0.07 4 6 0.17 -0.01 0.11 0.11 0.04 0.02 0.06 0.03 -0.03 5 6 0.14 -0.07 0.16 0.09 0.05 -0.04 -0.03 -0.02 -0.10 6 6 -0.04 -0.05 -0.04 0.05 0.05 -0.08 -0.02 -0.01 0.06 7 1 -0.27 0.04 -0.32 0.07 0.05 -0.05 -0.02 0.06 0.21 8 1 0.29 -0.02 0.22 0.12 0.04 0.06 0.09 0.02 -0.07 9 1 0.24 -0.12 0.33 0.08 0.04 -0.04 -0.08 -0.08 -0.25 10 1 -0.11 -0.09 -0.08 0.00 0.04 -0.16 -0.01 -0.05 0.16 11 6 0.07 0.10 -0.12 0.07 0.03 -0.05 0.18 0.11 0.22 12 1 0.06 0.16 -0.12 0.11 0.06 0.00 0.12 0.06 0.13 13 1 0.11 0.08 -0.17 0.04 0.01 -0.14 0.22 0.13 0.33 14 6 -0.03 0.14 -0.02 0.11 0.04 0.13 -0.18 0.13 -0.31 15 1 0.06 0.17 0.05 0.17 0.08 0.15 -0.15 0.08 -0.22 16 1 -0.07 0.15 0.02 0.16 0.04 0.21 -0.18 0.13 -0.37 17 16 -0.03 -0.01 0.06 -0.11 -0.14 0.18 -0.01 -0.13 -0.06 18 8 0.03 -0.25 -0.04 -0.47 0.23 -0.49 -0.04 0.00 0.08 19 8 -0.16 0.04 0.10 0.12 -0.22 0.12 0.04 -0.13 0.09 7 8 9 A A A Frequencies -- 239.1949 291.4966 303.8195 Red. masses -- 3.7003 10.5407 10.9085 Frc consts -- 0.1247 0.5277 0.5933 IR Inten -- 8.2833 42.1406 109.5554 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.00 0.18 0.00 0.00 0.01 -0.04 0.02 -0.05 2 6 0.09 0.00 0.13 -0.05 -0.02 -0.06 0.01 0.03 0.03 3 6 0.08 -0.01 0.12 -0.01 -0.02 0.06 0.04 0.01 -0.02 4 6 0.12 -0.01 0.19 -0.03 0.00 0.01 -0.01 0.03 -0.07 5 6 -0.03 -0.01 -0.12 -0.05 0.02 -0.06 0.04 0.02 0.04 6 6 -0.04 -0.01 -0.15 0.03 0.01 0.06 -0.01 0.02 0.01 7 1 0.22 0.00 0.38 0.04 0.00 0.05 -0.10 0.03 -0.16 8 1 0.24 -0.01 0.42 -0.07 0.00 -0.03 -0.05 0.03 -0.16 9 1 -0.10 0.00 -0.25 -0.12 0.03 -0.18 0.08 0.00 0.11 10 1 -0.13 -0.01 -0.33 0.10 0.02 0.19 -0.02 0.02 0.00 11 6 -0.03 -0.02 -0.14 0.07 0.05 0.07 -0.05 -0.07 0.01 12 1 -0.06 0.05 -0.14 -0.05 0.09 -0.09 0.14 -0.13 0.24 13 1 -0.06 -0.05 -0.28 0.23 0.06 0.18 -0.19 -0.07 -0.04 14 6 0.00 0.00 -0.08 -0.09 -0.06 -0.19 0.05 0.12 0.18 15 1 -0.06 -0.04 -0.11 -0.02 -0.23 0.02 0.02 0.30 -0.02 16 1 0.00 0.00 -0.16 -0.11 -0.07 -0.43 -0.02 0.15 0.34 17 16 -0.08 0.04 -0.04 -0.08 0.16 0.30 -0.25 0.13 -0.20 18 8 -0.02 -0.06 0.02 0.00 -0.31 -0.11 0.01 -0.23 0.09 19 8 -0.05 0.03 -0.01 0.26 0.00 -0.39 0.47 -0.19 0.20 10 11 12 A A A Frequencies -- 347.9417 419.5476 436.6082 Red. masses -- 2.7373 2.6516 2.5829 Frc consts -- 0.1952 0.2750 0.2901 IR Inten -- 15.4978 4.4000 8.3826 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.00 -0.03 0.04 0.07 0.09 -0.02 0.13 2 6 -0.05 0.01 0.04 0.06 0.15 0.03 -0.03 -0.07 0.01 3 6 -0.06 0.02 0.02 0.00 0.15 -0.06 -0.08 -0.07 -0.14 4 6 -0.04 -0.01 0.00 0.04 0.01 -0.08 -0.06 0.01 -0.05 5 6 -0.02 0.01 0.03 0.03 -0.10 0.08 0.07 0.05 0.12 6 6 -0.03 0.01 0.01 -0.07 -0.09 -0.06 -0.08 0.05 -0.15 7 1 -0.04 0.03 -0.03 -0.12 0.06 0.15 0.23 -0.04 0.29 8 1 -0.05 -0.01 -0.03 0.13 -0.02 -0.16 -0.09 0.02 0.02 9 1 -0.01 0.01 0.05 0.14 -0.16 0.25 0.24 0.07 0.47 10 1 -0.04 0.00 0.00 -0.20 -0.14 -0.22 -0.21 0.07 -0.48 11 6 0.10 0.21 -0.11 -0.13 -0.01 0.09 0.09 0.02 0.03 12 1 0.06 0.48 -0.10 -0.04 -0.28 0.13 0.11 0.08 0.06 13 1 0.29 0.14 -0.30 -0.36 0.04 0.22 0.20 0.02 0.09 14 6 0.03 -0.24 -0.01 0.11 -0.08 -0.06 -0.08 0.03 -0.02 15 1 -0.14 -0.46 0.00 -0.06 -0.31 -0.04 -0.08 0.16 -0.11 16 1 0.21 -0.29 -0.20 0.34 -0.14 -0.22 -0.13 0.05 0.13 17 16 0.00 0.01 -0.02 0.00 0.01 0.01 0.01 0.00 0.01 18 8 0.01 0.01 0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 19 8 0.05 -0.04 0.09 0.01 0.00 -0.03 0.02 -0.01 0.00 13 14 15 A A A Frequencies -- 448.2548 489.3151 558.1789 Red. masses -- 2.8214 4.8016 6.7815 Frc consts -- 0.3340 0.6773 1.2449 IR Inten -- 7.6140 0.5001 1.3733 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.06 -0.13 0.14 0.06 0.12 0.33 -0.05 2 6 0.09 -0.02 0.22 -0.18 0.02 0.08 -0.15 0.05 0.05 3 6 0.10 -0.03 0.19 0.15 -0.07 -0.10 -0.16 0.02 0.06 4 6 -0.07 -0.02 -0.14 0.18 0.06 -0.07 -0.03 -0.35 0.02 5 6 0.07 0.01 0.08 0.17 0.08 -0.11 0.24 -0.08 -0.12 6 6 0.00 0.02 -0.02 -0.12 0.16 0.08 0.25 -0.04 -0.13 7 1 -0.16 0.01 -0.39 -0.03 0.11 0.03 0.13 0.31 0.00 8 1 -0.30 -0.01 -0.52 0.11 0.08 0.03 -0.01 -0.33 0.05 9 1 0.08 0.03 0.12 0.18 -0.08 -0.14 0.18 0.17 -0.07 10 1 -0.11 0.02 -0.24 -0.18 0.03 0.17 0.10 -0.22 -0.05 11 6 0.03 -0.03 -0.02 0.07 -0.20 -0.04 -0.12 0.08 0.09 12 1 0.07 0.08 0.05 0.15 -0.41 0.00 -0.14 0.10 0.08 13 1 -0.05 -0.09 -0.29 -0.11 -0.16 0.06 -0.07 0.09 0.12 14 6 -0.05 0.04 -0.07 -0.14 -0.15 0.09 -0.15 0.00 0.09 15 1 -0.05 -0.02 -0.01 -0.28 -0.36 0.13 -0.15 -0.01 0.10 16 1 -0.14 0.06 -0.26 0.03 -0.20 -0.05 -0.13 0.00 0.11 17 16 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 18 8 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 19 8 -0.04 0.02 -0.04 -0.02 0.02 -0.01 0.00 0.01 -0.01 16 17 18 A A A Frequencies -- 707.5572 712.6333 747.3084 Red. masses -- 1.4198 1.7287 1.1261 Frc consts -- 0.4188 0.5172 0.3705 IR Inten -- 21.4069 0.6993 7.5030 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.03 0.00 -0.01 0.00 0.00 -0.01 -0.01 2 6 0.05 -0.01 0.09 0.07 -0.01 0.16 0.03 0.00 0.05 3 6 -0.05 -0.01 -0.11 -0.07 0.00 -0.13 -0.02 -0.01 -0.05 4 6 -0.01 0.00 0.02 0.02 0.00 0.03 -0.01 0.00 -0.01 5 6 -0.03 0.00 -0.04 -0.01 0.00 -0.03 -0.01 0.00 -0.01 6 6 0.02 0.00 0.02 0.03 0.00 0.05 0.00 0.00 -0.01 7 1 -0.05 -0.01 -0.12 -0.23 -0.01 -0.49 0.04 -0.01 0.08 8 1 0.17 0.00 0.37 0.04 0.00 0.09 0.05 0.00 0.10 9 1 0.03 0.01 0.08 -0.10 0.00 -0.21 0.05 0.01 0.10 10 1 0.09 0.01 0.14 -0.06 0.01 -0.12 0.05 0.00 0.09 11 6 0.03 0.02 0.07 -0.01 0.01 -0.02 0.00 0.00 -0.01 12 1 0.40 0.08 0.52 -0.20 -0.09 -0.27 -0.13 -0.04 -0.18 13 1 -0.31 -0.08 -0.43 0.23 0.11 0.45 0.15 0.05 0.24 14 6 -0.01 0.01 -0.01 -0.02 0.01 -0.05 0.00 0.04 0.04 15 1 -0.02 -0.03 0.01 -0.23 0.07 -0.29 0.29 -0.19 0.47 16 1 -0.05 0.02 -0.14 0.10 -0.02 0.15 -0.28 0.09 -0.62 17 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 0.00 -0.03 0.01 -0.01 0.02 0.00 -0.01 0.01 19 20 21 A A A Frequencies -- 813.7598 822.3516 855.5068 Red. masses -- 1.2867 5.2118 2.8872 Frc consts -- 0.5020 2.0766 1.2450 IR Inten -- 51.5860 5.4484 28.3895 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.05 -0.09 -0.19 0.07 0.06 -0.14 -0.04 2 6 -0.03 0.00 -0.05 0.09 -0.04 -0.07 -0.07 -0.11 0.04 3 6 -0.01 0.00 -0.05 -0.11 0.02 0.04 -0.01 0.13 0.02 4 6 0.03 0.02 0.06 0.03 -0.22 0.01 0.11 0.10 -0.05 5 6 0.00 -0.01 0.07 0.29 0.09 -0.12 0.05 0.01 -0.02 6 6 0.04 -0.02 0.03 -0.21 0.22 0.12 0.04 -0.04 -0.02 7 1 -0.11 0.01 -0.21 0.00 -0.21 -0.10 0.17 -0.16 -0.04 8 1 -0.14 0.02 -0.29 -0.14 -0.17 -0.02 0.18 0.08 -0.14 9 1 -0.30 0.00 -0.52 0.19 -0.03 -0.32 0.08 -0.11 -0.05 10 1 -0.21 -0.01 -0.47 -0.33 0.12 -0.02 0.12 0.05 -0.04 11 6 0.02 0.01 0.01 -0.11 0.10 0.07 -0.07 0.12 0.01 12 1 0.15 -0.02 0.17 -0.09 0.25 0.12 -0.13 -0.14 -0.11 13 1 -0.10 -0.01 -0.08 -0.08 0.06 -0.07 -0.50 0.13 -0.03 14 6 -0.01 -0.01 0.03 0.13 0.01 -0.06 -0.11 -0.09 0.04 15 1 0.15 -0.08 0.24 0.34 0.16 0.01 -0.10 0.18 -0.15 16 1 -0.11 0.01 -0.15 -0.04 0.06 -0.08 -0.56 0.04 -0.05 17 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.04 0.03 18 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.07 0.04 -0.02 19 8 0.00 0.01 -0.01 0.00 0.00 -0.01 -0.03 -0.12 0.02 22 23 24 A A A Frequencies -- 893.4007 897.8381 945.4920 Red. masses -- 4.4413 1.6029 1.5378 Frc consts -- 2.0886 0.7613 0.8100 IR Inten -- 84.1352 16.5368 6.2872 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.12 -0.03 -0.04 -0.04 -0.11 -0.02 0.10 0.03 2 6 0.02 0.05 0.00 0.04 -0.01 0.08 0.03 -0.02 0.02 3 6 -0.04 -0.06 -0.05 -0.03 0.00 -0.06 0.02 0.00 -0.01 4 6 -0.06 -0.09 0.07 0.04 0.00 0.07 -0.03 -0.04 0.05 5 6 -0.01 0.00 0.07 0.04 0.00 0.06 -0.04 -0.02 0.00 6 6 -0.04 0.01 0.00 -0.03 0.00 -0.07 -0.03 0.02 -0.01 7 1 0.03 0.13 0.33 0.31 -0.04 0.53 -0.08 0.09 -0.03 8 1 -0.25 -0.07 -0.10 -0.22 0.00 -0.42 -0.10 -0.04 -0.12 9 1 -0.21 0.10 -0.26 -0.16 0.01 -0.32 0.00 0.03 0.11 10 1 -0.08 -0.06 0.08 0.20 0.03 0.33 -0.02 -0.06 0.18 11 6 0.06 -0.11 -0.02 0.00 0.03 0.00 0.06 0.04 -0.06 12 1 -0.05 -0.10 -0.16 0.08 -0.04 0.08 0.17 -0.38 0.02 13 1 -0.06 -0.17 -0.30 -0.03 0.06 0.10 -0.24 0.12 0.20 14 6 0.10 0.07 -0.04 -0.02 0.01 0.00 0.05 -0.11 -0.05 15 1 -0.14 0.12 -0.31 -0.15 -0.07 -0.06 0.46 0.40 -0.05 16 1 0.03 0.09 -0.35 0.10 -0.02 0.02 -0.42 0.05 0.18 17 16 -0.01 0.09 0.05 0.00 -0.02 -0.01 0.00 -0.01 0.00 18 8 0.19 0.09 -0.06 -0.04 -0.02 0.01 -0.01 -0.01 0.00 19 8 -0.10 -0.29 0.03 0.02 0.05 -0.01 0.01 0.02 0.00 25 26 27 A A A Frequencies -- 955.5777 962.5713 985.6917 Red. masses -- 1.5451 1.5121 1.6817 Frc consts -- 0.8312 0.8255 0.9627 IR Inten -- 3.0046 1.4667 3.7671 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.08 -0.03 -0.03 -0.01 -0.07 0.05 -0.01 0.09 2 6 0.03 -0.01 0.03 0.00 0.00 0.01 -0.01 0.00 -0.02 3 6 -0.03 -0.01 -0.01 0.03 0.01 0.04 0.01 0.00 0.02 4 6 0.03 0.08 -0.07 -0.09 -0.04 -0.10 -0.04 -0.01 -0.07 5 6 0.03 -0.02 0.05 0.02 0.00 0.07 0.06 0.00 0.12 6 6 0.00 -0.02 0.01 0.03 0.02 0.07 -0.07 0.00 -0.14 7 1 0.03 0.08 0.23 0.20 -0.02 0.32 -0.18 -0.01 -0.38 8 1 0.21 0.06 0.16 0.23 -0.03 0.55 0.13 -0.01 0.27 9 1 -0.10 -0.15 -0.28 -0.18 0.07 -0.28 -0.23 0.02 -0.43 10 1 -0.10 -0.11 -0.01 -0.15 0.04 -0.34 0.30 0.01 0.57 11 6 -0.06 -0.06 0.07 0.04 0.04 -0.05 0.01 0.01 -0.01 12 1 -0.21 0.45 -0.03 0.08 -0.31 -0.06 0.01 -0.05 -0.02 13 1 0.34 -0.14 -0.21 -0.20 0.10 0.16 -0.04 0.01 0.01 14 6 0.02 -0.08 -0.03 0.00 0.01 0.00 -0.01 0.01 0.00 15 1 0.26 0.27 -0.07 -0.07 -0.01 -0.05 0.01 -0.05 0.07 16 1 -0.31 0.04 0.12 0.04 -0.01 0.00 0.06 -0.01 0.02 17 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 8 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 19 8 0.01 0.02 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 28 29 30 A A A Frequencies -- 1040.5487 1058.0029 1106.3432 Red. masses -- 1.3827 1.2671 1.7933 Frc consts -- 0.8821 0.8357 1.2933 IR Inten -- 122.7518 19.7401 4.0099 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 0.00 0.00 0.00 -0.03 -0.06 0.01 2 6 0.02 0.00 0.04 0.00 0.00 -0.01 -0.01 0.04 0.01 3 6 0.00 0.00 0.00 0.01 0.00 0.04 -0.02 -0.03 0.01 4 6 0.01 0.01 -0.01 0.01 0.02 -0.01 -0.01 0.06 0.00 5 6 0.00 -0.01 0.00 0.01 0.00 0.00 0.10 0.13 -0.05 6 6 0.01 0.00 0.01 0.00 0.00 0.00 0.04 -0.16 -0.02 7 1 0.07 -0.02 0.07 -0.01 0.00 0.01 -0.53 0.07 0.28 8 1 0.04 0.01 0.01 0.03 0.01 0.02 -0.49 0.18 0.27 9 1 0.01 -0.02 0.00 0.01 -0.04 -0.02 0.04 0.34 -0.02 10 1 0.01 0.02 -0.03 0.00 -0.01 0.00 -0.07 -0.29 0.03 11 6 -0.01 0.02 -0.01 -0.08 -0.01 -0.09 0.01 0.01 -0.01 12 1 0.07 0.02 0.10 0.43 0.16 0.56 0.02 -0.05 -0.01 13 1 0.06 0.04 0.11 0.38 0.10 0.47 -0.05 0.02 0.02 14 6 -0.08 0.01 -0.09 0.02 -0.01 0.03 0.00 -0.02 -0.01 15 1 0.43 -0.20 0.55 -0.11 0.06 -0.15 0.06 0.02 0.02 16 1 0.31 -0.08 0.54 -0.11 0.02 -0.13 -0.05 0.00 0.05 17 16 -0.03 0.02 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 18 8 0.07 0.03 -0.02 0.04 0.02 -0.01 -0.01 0.00 0.00 19 8 -0.03 -0.05 -0.01 -0.02 -0.03 -0.02 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1166.9154 1178.6408 1194.4497 Red. masses -- 1.3700 11.5940 1.0587 Frc consts -- 1.0991 9.4896 0.8900 IR Inten -- 11.9537 266.7659 1.8128 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 0.00 0.00 -0.01 0.00 -0.02 0.00 0.01 2 6 -0.02 0.08 0.02 -0.01 0.02 0.01 0.01 -0.04 -0.01 3 6 0.05 0.06 -0.04 0.00 0.04 0.01 0.03 0.03 -0.01 4 6 -0.01 -0.07 0.01 0.00 -0.04 0.00 -0.01 0.01 0.01 5 6 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 7 1 -0.29 0.02 0.15 -0.11 0.02 0.06 0.24 -0.08 -0.12 8 1 0.28 -0.13 -0.15 0.18 -0.07 -0.10 0.27 -0.05 -0.14 9 1 -0.13 0.53 0.07 -0.05 0.21 0.02 -0.14 0.63 0.08 10 1 0.34 0.45 -0.17 0.13 0.19 -0.07 -0.36 -0.48 0.18 11 6 0.00 -0.05 0.01 -0.04 -0.05 -0.06 -0.01 0.00 0.00 12 1 -0.02 0.05 -0.01 0.19 0.09 0.24 0.00 0.04 0.01 13 1 0.16 -0.07 -0.08 0.18 -0.02 0.14 0.03 -0.01 -0.01 14 6 -0.01 -0.05 0.00 -0.01 0.00 -0.04 0.00 0.01 0.00 15 1 0.04 0.05 -0.01 0.11 -0.12 0.20 -0.03 -0.03 0.01 16 1 -0.18 0.01 0.07 -0.03 0.01 0.25 0.02 -0.01 0.00 17 16 -0.01 -0.01 0.00 0.30 0.25 -0.07 0.00 0.00 0.00 18 8 0.02 0.01 -0.01 -0.47 -0.18 0.16 0.00 0.00 0.00 19 8 0.00 0.01 0.00 -0.11 -0.30 -0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1271.4400 1301.9825 1322.5741 Red. masses -- 1.3235 1.1478 1.2029 Frc consts -- 1.2606 1.1464 1.2397 IR Inten -- 1.0114 27.0697 23.0257 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.01 -0.03 0.02 0.01 -0.02 0.04 0.01 2 6 -0.04 0.10 0.03 -0.05 -0.03 0.02 0.03 -0.06 -0.02 3 6 0.06 0.07 -0.04 -0.03 -0.04 0.02 0.04 -0.03 -0.02 4 6 0.00 -0.03 0.00 0.03 0.03 -0.02 0.04 0.00 -0.02 5 6 -0.01 -0.02 0.00 0.01 0.00 -0.01 -0.01 -0.06 0.01 6 6 -0.01 -0.03 0.00 0.00 -0.04 0.00 -0.02 0.02 0.01 7 1 0.60 -0.19 -0.30 0.06 -0.01 -0.03 -0.07 0.05 0.04 8 1 -0.57 0.11 0.29 0.12 0.00 -0.06 -0.21 0.05 0.11 9 1 -0.03 0.08 0.02 -0.02 0.16 0.01 -0.08 0.23 0.04 10 1 0.05 0.05 -0.03 0.13 0.15 -0.07 0.08 0.14 -0.04 11 6 -0.01 -0.03 0.01 0.00 0.01 -0.01 0.01 -0.01 -0.01 12 1 -0.01 0.08 0.01 -0.01 0.09 0.01 -0.12 0.61 -0.01 13 1 0.10 -0.04 -0.03 -0.15 0.04 0.09 -0.52 0.14 0.33 14 6 -0.01 -0.03 0.00 -0.03 0.00 0.01 0.02 0.02 0.00 15 1 0.11 0.13 -0.01 0.33 0.51 -0.10 -0.11 -0.16 0.02 16 1 -0.05 -0.01 0.00 0.57 -0.16 -0.36 -0.10 0.04 0.07 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -- 1359.5839 1382.1720 1447.9603 Red. masses -- 1.9035 1.9534 6.5190 Frc consts -- 2.0731 2.1987 8.0527 IR Inten -- 7.1776 14.4741 16.7522 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.09 -0.04 -0.06 0.01 0.03 0.18 -0.15 -0.09 2 6 -0.04 0.09 0.03 -0.04 0.09 0.02 -0.11 0.35 0.06 3 6 0.08 0.06 -0.05 -0.07 -0.07 0.03 -0.25 -0.28 0.12 4 6 -0.10 -0.06 0.05 -0.05 0.02 0.03 0.22 0.06 -0.12 5 6 -0.03 0.07 0.01 0.04 0.14 -0.02 -0.07 -0.18 0.03 6 6 0.04 0.07 -0.02 -0.01 -0.14 0.01 0.00 0.19 0.00 7 1 -0.21 0.01 0.11 0.45 -0.13 -0.23 -0.07 -0.02 0.04 8 1 0.13 -0.09 -0.06 0.48 -0.10 -0.25 -0.02 0.05 0.02 9 1 0.08 -0.42 -0.04 0.09 -0.15 -0.05 -0.15 0.39 0.08 10 1 -0.28 -0.36 0.14 0.14 0.09 -0.07 -0.29 -0.25 0.14 11 6 0.04 -0.07 -0.01 0.06 -0.05 -0.03 0.05 0.00 -0.02 12 1 -0.06 0.45 -0.02 0.01 0.20 -0.02 0.02 -0.12 -0.02 13 1 -0.27 0.03 0.20 -0.29 0.03 0.17 -0.22 0.02 0.09 14 6 -0.06 -0.04 0.02 0.08 0.02 -0.04 0.05 -0.02 -0.03 15 1 0.13 0.23 -0.02 -0.04 -0.17 0.03 0.06 0.04 0.00 16 1 0.12 -0.08 -0.09 -0.24 0.10 0.15 -0.22 0.09 0.10 17 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1572.9904 1651.1357 1659.1322 Red. masses -- 8.3404 9.6265 9.8546 Frc consts -- 12.1588 15.4627 15.9828 IR Inten -- 140.0331 98.7608 17.7608 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.03 -0.08 -0.03 0.03 0.01 0.32 0.13 -0.16 2 6 -0.31 -0.25 0.13 0.44 0.10 -0.19 0.20 0.05 -0.08 3 6 -0.24 0.39 0.09 -0.37 0.26 0.15 0.07 -0.09 -0.02 4 6 0.15 -0.09 -0.07 -0.04 0.08 0.02 0.25 -0.26 -0.13 5 6 -0.07 0.07 0.03 0.10 -0.12 -0.05 -0.20 0.37 0.10 6 6 -0.10 -0.04 0.05 -0.05 0.00 0.02 -0.35 -0.24 0.17 7 1 -0.21 0.11 0.09 0.11 -0.02 -0.05 0.09 0.16 -0.03 8 1 -0.22 0.01 0.10 -0.07 0.08 0.02 0.01 -0.18 0.00 9 1 -0.07 0.08 0.03 0.05 0.09 -0.03 -0.17 0.10 0.09 10 1 -0.09 -0.02 0.04 0.05 0.10 -0.02 -0.19 0.03 0.10 11 6 0.15 -0.25 -0.11 0.25 -0.26 -0.11 -0.08 0.08 0.04 12 1 0.22 0.06 0.04 0.19 0.06 -0.08 -0.06 -0.02 0.03 13 1 0.07 -0.18 0.02 -0.08 -0.16 0.08 0.00 0.05 -0.02 14 6 0.20 0.14 -0.14 -0.32 -0.12 0.15 -0.18 -0.06 0.08 15 1 0.15 -0.18 0.13 -0.15 0.14 0.05 -0.09 0.07 0.04 16 1 0.14 0.10 0.06 0.00 -0.18 -0.04 0.00 -0.09 -0.03 17 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.04 0.05 0.02 0.01 0.00 0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1734.5192 2707.8049 2709.9025 Red. masses -- 9.6135 1.0962 1.0939 Frc consts -- 17.0407 4.7356 4.7331 IR Inten -- 48.4635 34.5893 63.7869 Atom AN X Y Z X Y Z X Y Z 1 6 0.39 0.07 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.10 0.02 0.05 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.33 0.25 0.17 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.28 -0.28 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.36 -0.14 0.18 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.04 0.18 0.02 0.00 -0.01 0.00 0.01 0.05 -0.01 8 1 0.11 0.14 -0.05 -0.01 -0.05 0.00 0.00 0.00 0.00 9 1 0.09 0.25 -0.04 0.01 0.00 -0.01 0.00 0.00 0.00 10 1 0.02 0.27 -0.01 -0.01 0.00 0.00 0.01 -0.01 -0.01 11 6 -0.01 0.02 0.01 -0.05 -0.05 0.05 -0.01 -0.01 0.01 12 1 -0.01 0.01 -0.01 0.59 0.08 -0.49 0.09 0.01 -0.07 13 1 0.01 0.02 0.00 0.03 0.59 -0.14 0.00 0.09 -0.02 14 6 0.02 0.01 -0.01 0.00 -0.01 -0.01 -0.03 0.07 0.04 15 1 0.02 0.01 0.01 -0.07 0.06 0.08 0.49 -0.40 -0.53 16 1 0.00 0.02 0.00 0.03 0.08 0.00 -0.16 -0.52 0.03 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -- 2743.8939 2746.8364 2756.4927 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7557 4.7993 IR Inten -- 62.7471 50.0236 71.7889 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 0.01 0.02 0.00 -0.01 -0.06 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.05 0.00 -0.01 -0.05 0.00 0.00 -0.01 0.00 5 6 0.02 0.01 -0.01 0.01 -0.01 0.00 -0.03 -0.01 0.02 6 6 -0.03 0.02 0.01 0.04 -0.03 -0.02 0.02 -0.02 -0.01 7 1 0.07 0.34 -0.04 -0.08 -0.35 0.04 0.17 0.75 -0.08 8 1 0.12 0.67 -0.07 0.11 0.62 -0.06 0.02 0.11 -0.01 9 1 -0.32 -0.09 0.16 -0.06 -0.02 0.03 0.40 0.12 -0.20 10 1 0.34 -0.33 -0.17 -0.46 0.43 0.23 -0.25 0.23 0.12 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 0.04 0.01 -0.03 0.04 0.01 -0.04 0.05 0.01 -0.04 13 1 0.00 0.01 0.00 0.00 -0.03 0.01 -0.01 -0.08 0.02 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 15 1 -0.02 0.01 0.02 0.02 -0.01 -0.02 -0.06 0.06 0.07 16 1 0.01 0.02 0.00 0.00 0.00 0.00 -0.02 -0.10 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -- 2761.2442 2765.5663 2775.9842 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7464 4.8424 4.7895 IR Inten -- 225.2475 209.6505 111.6566 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.01 0.00 5 6 0.01 0.00 -0.01 -0.05 -0.01 0.03 0.01 0.00 0.00 6 6 0.01 -0.01 -0.01 -0.02 0.01 0.01 0.01 -0.01 0.00 7 1 0.04 0.19 -0.02 -0.05 -0.25 0.03 0.04 0.17 -0.02 8 1 -0.01 -0.04 0.00 0.05 0.30 -0.03 -0.01 -0.08 0.01 9 1 -0.18 -0.05 0.09 0.65 0.19 -0.33 -0.11 -0.03 0.05 10 1 -0.13 0.13 0.07 0.22 -0.21 -0.11 -0.08 0.08 0.04 11 6 0.03 -0.05 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 12 1 -0.44 -0.10 0.37 -0.13 -0.03 0.11 0.10 0.02 -0.09 13 1 0.07 0.69 -0.19 0.02 0.21 -0.06 -0.02 -0.17 0.05 14 6 0.00 -0.01 0.00 -0.01 -0.01 0.01 -0.04 -0.04 0.03 15 1 0.03 -0.03 -0.04 0.09 -0.09 -0.10 0.29 -0.28 -0.33 16 1 0.03 0.11 0.00 0.06 0.23 0.00 0.19 0.76 -0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 1 and mass 1.00783 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 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 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 -- 897.890062612.455113048.93451 X 0.99981 -0.00229 -0.01925 Y 0.00238 0.99999 0.00485 Z 0.01924 -0.00490 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09646 0.03315 0.02841 Rotational constants (GHZ): 2.00998 0.69082 0.59193 1 imaginary frequencies ignored. Zero-point vibrational energy 346295.3 (Joules/Mol) 82.76656 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.14 137.95 154.97 227.42 313.81 (Kelvin) 344.15 419.40 437.13 500.61 603.63 628.18 644.94 704.01 803.09 1018.02 1025.32 1075.21 1170.82 1183.18 1230.88 1285.40 1291.79 1360.35 1374.86 1384.92 1418.19 1497.12 1522.23 1591.78 1678.93 1695.80 1718.54 1829.32 1873.26 1902.89 1956.14 1988.63 2083.29 2263.18 2375.61 2387.12 2495.58 3895.92 3898.94 3947.85 3952.08 3965.97 3972.81 3979.03 3994.02 Zero-point correction= 0.131897 (Hartree/Particle) Thermal correction to Energy= 0.142126 Thermal correction to Enthalpy= 0.143070 Thermal correction to Gibbs Free Energy= 0.095799 Sum of electronic and zero-point Energies= 0.128169 Sum of electronic and thermal Energies= 0.138399 Sum of electronic and thermal Enthalpies= 0.139343 Sum of electronic and thermal Free Energies= 0.092071 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.186 38.226 99.492 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.348 Vibrational 87.408 32.264 27.879 Vibration 1 0.598 1.970 4.266 Vibration 2 0.603 1.952 3.536 Vibration 3 0.606 1.943 3.310 Vibration 4 0.621 1.894 2.573 Vibration 5 0.646 1.813 1.975 Vibration 6 0.657 1.781 1.809 Vibration 7 0.687 1.690 1.465 Vibration 8 0.695 1.666 1.396 Vibration 9 0.726 1.579 1.175 Vibration 10 0.782 1.428 0.894 Vibration 11 0.797 1.390 0.837 Vibration 12 0.807 1.365 0.801 Vibration 13 0.845 1.274 0.685 Vibration 14 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.862539D-44 -44.064221 -101.461619 Total V=0 0.401803D+17 16.604013 38.232154 Vib (Bot) 0.105247D-57 -57.977792 -133.498799 Vib (Bot) 1 0.312063D+01 0.494242 1.138034 Vib (Bot) 2 0.214213D+01 0.330846 0.761800 Vib (Bot) 3 0.190238D+01 0.279298 0.643107 Vib (Bot) 4 0.127978D+01 0.107134 0.246684 Vib (Bot) 5 0.907628D+00 -0.042092 -0.096920 Vib (Bot) 6 0.820054D+00 -0.086158 -0.198385 Vib (Bot) 7 0.655503D+00 -0.183425 -0.422352 Vib (Bot) 8 0.624601D+00 -0.204397 -0.470642 Vib (Bot) 9 0.530967D+00 -0.274933 -0.633056 Vib (Bot) 10 0.418666D+00 -0.378133 -0.870683 Vib (Bot) 11 0.397008D+00 -0.401201 -0.923799 Vib (Bot) 12 0.383108D+00 -0.416679 -0.959439 Vib (Bot) 13 0.339056D+00 -0.469729 -1.081591 Vib (Bot) 14 0.278939D+00 -0.554490 -1.276761 Vib (V=0) 0.490279D+03 2.690443 6.194974 Vib (V=0) 1 0.366043D+01 0.563532 1.297580 Vib (V=0) 2 0.269971D+01 0.431317 0.993144 Vib (V=0) 3 0.246699D+01 0.392168 0.902999 Vib (V=0) 4 0.187398D+01 0.272765 0.628065 Vib (V=0) 5 0.153624D+01 0.186458 0.429337 Vib (V=0) 6 0.146046D+01 0.164490 0.378753 Vib (V=0) 7 0.132443D+01 0.122029 0.280982 Vib (V=0) 8 0.130008D+01 0.113970 0.262425 Vib (V=0) 9 0.122933D+01 0.089669 0.206471 Vib (V=0) 10 0.115214D+01 0.061504 0.141617 Vib (V=0) 11 0.113845D+01 0.056313 0.129665 Vib (V=0) 12 0.112990D+01 0.053039 0.122127 Vib (V=0) 13 0.110412D+01 0.043016 0.099047 Vib (V=0) 14 0.107254D+01 0.030415 0.070034 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.957319D+06 5.981056 13.771891 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040508 -0.000009965 0.000046615 2 6 -0.000090570 -0.000038261 -0.000039439 3 6 0.000000090 0.000040728 -0.000113495 4 6 -0.000031579 0.000022091 0.000045213 5 6 0.000030844 -0.000040749 -0.000009067 6 6 0.000042396 0.000028975 -0.000007532 7 1 -0.000008716 0.000000764 -0.000016281 8 1 -0.000005147 0.000001206 -0.000012012 9 1 0.000002683 -0.000000382 0.000004734 10 1 0.000000393 -0.000000275 -0.000000445 11 6 0.000030158 -0.000009363 0.000095167 12 1 -0.000000209 -0.000004195 -0.000003911 13 1 -0.000011398 0.000005446 0.000009154 14 6 0.000052483 0.000023795 0.000074232 15 1 0.000004982 0.000002607 -0.000012556 16 1 -0.000006081 0.000014294 -0.000024681 17 16 -0.000014481 0.000047725 -0.000028620 18 8 0.000036565 -0.000003356 0.000026108 19 8 0.000008094 -0.000081084 -0.000033185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113495 RMS 0.000035643 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 0.000145035 RMS 0.000033808 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 --- -0.04896 0.00557 0.00717 0.00865 0.01095 Eigenvalues --- 0.01712 0.01973 0.02250 0.02277 0.02338 Eigenvalues --- 0.02619 0.02789 0.03048 0.03306 0.04241 Eigenvalues --- 0.04716 0.06361 0.07156 0.08027 0.08466 Eigenvalues --- 0.10303 0.10758 0.10943 0.11128 0.11241 Eigenvalues --- 0.11358 0.14272 0.14804 0.14989 0.16466 Eigenvalues --- 0.20308 0.24743 0.26095 0.26240 0.26408 Eigenvalues --- 0.26897 0.27404 0.27552 0.27984 0.28043 Eigenvalues --- 0.31097 0.40337 0.41643 0.43510 0.45647 Eigenvalues --- 0.49729 0.64064 0.64493 0.67269 0.71112 Eigenvalues --- 0.96620 Eigenvectors required to have negative eigenvalues: R15 D15 D13 D21 R19 1 -0.74601 -0.32299 -0.27516 0.21033 0.16763 D24 A28 R5 R4 R7 1 0.16641 -0.15381 0.12871 -0.11353 0.11262 Angle between quadratic step and forces= 74.39 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00134152 RMS(Int)= 0.00000127 Iteration 2 RMS(Cart)= 0.00000209 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76124 -0.00002 0.00000 -0.00015 -0.00015 2.76110 R2 2.55904 0.00005 0.00000 0.00013 0.00013 2.55917 R3 2.05840 0.00000 0.00000 -0.00001 -0.00001 2.05839 R4 2.75786 -0.00001 0.00000 -0.00001 -0.00001 2.75785 R5 2.59237 -0.00005 0.00000 0.00003 0.00003 2.59240 R6 2.75675 -0.00002 0.00000 -0.00018 -0.00018 2.75657 R7 2.58985 -0.00005 0.00000 0.00008 0.00008 2.58993 R8 2.55889 0.00005 0.00000 0.00013 0.00013 2.55901 R9 2.06102 0.00000 0.00000 -0.00001 -0.00001 2.06101 R10 2.73643 0.00000 0.00000 -0.00010 -0.00010 2.73633 R11 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R12 2.06010 0.00000 0.00000 0.00000 0.00000 2.06011 R13 2.04830 0.00000 0.00000 0.00001 0.00001 2.04830 R14 2.04805 0.00000 0.00000 -0.00001 -0.00001 2.04805 R15 3.92610 0.00002 0.00000 -0.00007 -0.00007 3.92603 R16 2.05049 -0.00001 0.00000 0.00000 0.00000 2.05049 R17 2.04581 -0.00001 0.00000 -0.00001 -0.00001 2.04580 R18 2.69818 -0.00003 0.00000 0.00010 0.00010 2.69828 R19 2.74746 -0.00005 0.00000 0.00007 0.00007 2.74753 A1 2.12254 -0.00001 0.00000 -0.00006 -0.00006 2.12249 A2 2.04199 0.00000 0.00000 0.00008 0.00008 2.04207 A3 2.11848 0.00001 0.00000 -0.00002 -0.00002 2.11846 A4 2.05100 0.00000 0.00000 -0.00002 -0.00002 2.05097 A5 2.10288 0.00004 0.00000 0.00015 0.00015 2.10303 A6 2.12256 -0.00004 0.00000 -0.00004 -0.00004 2.12252 A7 2.06211 0.00004 0.00000 0.00014 0.00014 2.06225 A8 2.11049 -0.00014 0.00000 -0.00033 -0.00033 2.11016 A9 2.10264 0.00010 0.00000 0.00034 0.00034 2.10299 A10 2.12398 -0.00002 0.00000 -0.00011 -0.00011 2.12387 A11 2.04192 0.00001 0.00000 0.00009 0.00009 2.04202 A12 2.11723 0.00001 0.00000 0.00002 0.00002 2.11725 A13 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A14 2.12721 0.00000 0.00000 -0.00004 -0.00004 2.12717 A15 2.05839 0.00000 0.00000 0.00004 0.00004 2.05843 A16 2.10875 0.00000 0.00000 0.00003 0.00003 2.10878 A17 2.12115 0.00000 0.00000 -0.00006 -0.00006 2.12109 A18 2.05328 0.00000 0.00000 0.00003 0.00003 2.05331 A19 2.16443 -0.00003 0.00000 -0.00005 -0.00005 2.16438 A20 2.13107 0.00005 0.00000 0.00015 0.00015 2.13122 A21 1.67412 -0.00015 0.00000 -0.00107 -0.00107 1.67305 A22 1.97830 -0.00001 0.00000 -0.00007 -0.00007 1.97823 A23 1.43245 0.00005 0.00000 0.00044 0.00044 1.43289 A24 1.72847 0.00006 0.00000 0.00056 0.00056 1.72903 A25 2.14667 0.00000 0.00000 -0.00003 -0.00003 2.14664 A26 2.12641 0.00000 0.00000 -0.00002 -0.00002 2.12638 A27 1.94792 0.00001 0.00000 0.00005 0.00005 1.94797 A28 2.24731 0.00002 0.00000 -0.00034 -0.00034 2.24697 A29 2.12837 -0.00006 0.00000 -0.00014 -0.00014 2.12824 D1 0.00879 0.00001 0.00000 0.00126 0.00126 0.01005 D2 3.02777 0.00002 0.00000 0.00206 0.00206 3.02983 D3 3.13077 0.00001 0.00000 0.00134 0.00134 3.13211 D4 -0.13343 0.00002 0.00000 0.00214 0.00214 -0.13129 D5 -0.01941 0.00000 0.00000 -0.00072 -0.00072 -0.02013 D6 3.12279 0.00000 0.00000 -0.00045 -0.00045 3.12234 D7 -3.14054 0.00000 0.00000 -0.00080 -0.00080 -3.14134 D8 0.00166 0.00000 0.00000 -0.00053 -0.00053 0.00113 D9 0.01486 0.00000 0.00000 -0.00079 -0.00079 0.01407 D10 3.02198 0.00001 0.00000 0.00051 0.00051 3.02249 D11 -3.00265 -0.00002 0.00000 -0.00161 -0.00161 -3.00427 D12 0.00447 0.00000 0.00000 -0.00032 -0.00032 0.00415 D13 2.77313 0.00000 0.00000 -0.00088 -0.00088 2.77225 D14 0.03447 -0.00003 0.00000 -0.00088 -0.00088 0.03359 D15 -0.49618 0.00001 0.00000 -0.00004 -0.00004 -0.49622 D16 3.04834 -0.00002 0.00000 -0.00004 -0.00004 3.04830 D17 -0.02933 0.00000 0.00000 -0.00021 -0.00021 -0.02953 D18 3.12348 -0.00001 0.00000 -0.00026 -0.00026 3.12322 D19 -3.03708 0.00000 0.00000 -0.00144 -0.00144 -3.03852 D20 0.11572 0.00000 0.00000 -0.00149 -0.00149 0.11423 D21 0.39497 -0.00003 0.00000 -0.00069 -0.00069 0.39428 D22 -2.90331 0.00002 0.00000 -0.00049 -0.00049 -2.90380 D23 -1.07839 0.00001 0.00000 -0.00050 -0.00050 -1.07889 D24 -2.88421 -0.00002 0.00000 0.00062 0.00062 -2.88359 D25 0.10070 0.00003 0.00000 0.00082 0.00082 0.10151 D26 1.92562 0.00002 0.00000 0.00081 0.00081 1.92643 D27 0.01964 0.00001 0.00000 0.00079 0.00079 0.02043 D28 -3.12374 0.00000 0.00000 0.00056 0.00056 -3.12319 D29 -3.13365 0.00001 0.00000 0.00084 0.00084 -3.13280 D30 0.00616 0.00000 0.00000 0.00061 0.00061 0.00677 D31 0.00518 0.00000 0.00000 -0.00033 -0.00033 0.00484 D32 -3.13700 0.00000 0.00000 -0.00059 -0.00059 -3.13759 D33 -3.13470 0.00000 0.00000 -0.00011 -0.00011 -3.13481 D34 0.00631 0.00000 0.00000 -0.00036 -0.00036 0.00595 D35 0.98563 -0.00004 0.00000 0.00283 0.00283 0.98845 D36 -1.17156 -0.00002 0.00000 0.00276 0.00276 -1.16881 D37 -3.13543 -0.00001 0.00000 0.00283 0.00283 -3.13261 D38 1.82440 -0.00008 0.00000 -0.00399 -0.00399 1.82041 Item Value Threshold Converged? 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209,-0.00004521,-0.00003084,0.00004075,0.00000907,-0.00004240,-0.00002 898,0.00000753,0.00000872,-0.00000076,0.00001628,0.00000515,-0.0000012 1,0.00001201,-0.00000268,0.00000038,-0.00000473,-0.00000039,0.00000027 ,0.00000045,-0.00003016,0.00000936,-0.00009517,0.00000021,0.00000420,0 .00000391,0.00001140,-0.00000545,-0.00000915,-0.00005248,-0.00002380,- 0.00007423,-0.00000498,-0.00000261,0.00001256,0.00000608,-0.00001429,0 .00002468,0.00001448,-0.00004772,0.00002862,-0.00003657,0.00000336,-0. 00002611,-0.00000809,0.00008108,0.00003319|||@ ADAM SMITH SAID, "THE REAL PRICE OF ANYTHING IS THE TOIL AND TROUBLE OF ACQUIRING IT." BUT IN ALL UNDERTAKINGS WITH NATURE WE SHOULD FIRST READ CAREFULLY THE SMALL PRINT IN THE CONTRACT. THIS MIGHT DISCLOSE THAT THE REAL PRICE IS TO BE PAID BY THOSE WHO INHERIT THE DEPLETION AND DESPOILATION THAT FOLLOWS. -- E. R. HARRISON IN "COSMOLOGY" (1980) Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 19 17:53:31 2017.