Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8748. 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 24-Jan-2017 ****************************************** %chk=H:\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\extension\exo_TS_PM6_noe igen.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 0.1373 -1.31046 1.57787 C 0.22637 0.05751 1.49662 C -0.74326 0.82895 0.6901 C -1.43125 0.06993 -0.38772 C -1.02634 -1.3516 -0.53036 C -0.51457 -2.04452 0.54334 H -0.48801 2.67488 1.73338 H 0.66012 -1.86166 2.35991 H 0.80798 0.62516 2.22425 C -0.98809 2.12212 0.95161 C -2.37323 0.59434 -1.18472 H -1.3461 -1.86716 -1.43741 H -0.46484 -3.12851 0.54507 H -2.71789 1.6162 -1.10942 H -2.86483 0.03883 -1.97037 H -1.69776 2.72044 0.39966 O 0.76256 -0.80943 -1.24162 S 1.6269 0.0422 -0.44499 O 2.03235 1.39806 -0.5791 Add virtual bond connecting atoms O17 and C5 Dist= 3.78D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3733 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4262 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0903 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4784 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0908 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.487 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3419 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4849 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3407 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3765 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0912 calculate D2E/DX2 analytically ! ! R12 R(5,17) 2.0 calculate D2E/DX2 analytically ! ! R13 R(6,13) 1.0851 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.0802 calculate D2E/DX2 analytically ! ! R15 R(10,16) 1.0799 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.081 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.0805 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4515 calculate D2E/DX2 analytically ! ! R19 R(18,19) 1.4215 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9627 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.9932 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 118.6373 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.6319 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 120.896 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.2336 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 115.6271 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 121.0783 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 123.2815 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 115.6014 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 123.8006 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.5913 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5528 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.8865 calculate D2E/DX2 analytically ! ! A15 A(4,5,17) 91.0629 calculate D2E/DX2 analytically ! ! A16 A(6,5,12) 121.2962 calculate D2E/DX2 analytically ! ! A17 A(6,5,17) 94.6639 calculate D2E/DX2 analytically ! ! A18 A(12,5,17) 95.4263 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 118.4657 calculate D2E/DX2 analytically ! ! A20 A(1,6,13) 119.4756 calculate D2E/DX2 analytically ! ! A21 A(5,6,13) 121.4081 calculate D2E/DX2 analytically ! ! A22 A(3,10,7) 123.3489 calculate D2E/DX2 analytically ! ! A23 A(3,10,16) 123.6571 calculate D2E/DX2 analytically ! ! A24 A(7,10,16) 112.9923 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 123.5261 calculate D2E/DX2 analytically ! ! A26 A(4,11,15) 123.4221 calculate D2E/DX2 analytically ! ! A27 A(14,11,15) 113.0516 calculate D2E/DX2 analytically ! ! A28 A(5,17,18) 119.7676 calculate D2E/DX2 analytically ! ! A29 A(17,18,19) 132.6615 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 23.9294 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -173.7059 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -163.4905 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -1.1258 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.8909 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 171.779 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -171.863 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.9749 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -22.6529 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 156.0697 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 174.1942 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -7.0832 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.4762 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 177.5801 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 179.8325 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -1.1112 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 1.4635 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,16) -179.0388 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -179.9143 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,16) -0.4166 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 25.6487 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -167.0304 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,17) -70.4007 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,6) -153.4403 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,12) 13.8806 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,17) 110.5102 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -0.274 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,15) 179.5956 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,14) 178.7374 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,15) -1.3931 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -26.0651 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 163.2308 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 167.1789 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -3.5251 calculate D2E/DX2 analytically ! ! D35 D(17,5,6,1) 67.9355 calculate D2E/DX2 analytically ! ! D36 D(17,5,6,13) -102.7685 calculate D2E/DX2 analytically ! ! D37 D(4,5,17,18) 57.8992 calculate D2E/DX2 analytically ! ! D38 D(6,5,17,18) -62.8728 calculate D2E/DX2 analytically ! ! D39 D(12,5,17,18) 175.035 calculate D2E/DX2 analytically ! ! D40 D(5,17,18,19) -109.2811 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 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 0.137304 -1.310464 1.577866 2 6 0 0.226372 0.057508 1.496615 3 6 0 -0.743255 0.828947 0.690103 4 6 0 -1.431249 0.069932 -0.387715 5 6 0 -1.026339 -1.351597 -0.530358 6 6 0 -0.514567 -2.044520 0.543339 7 1 0 -0.488013 2.674877 1.733380 8 1 0 0.660116 -1.861664 2.359911 9 1 0 0.807983 0.625159 2.224250 10 6 0 -0.988088 2.122116 0.951613 11 6 0 -2.373234 0.594336 -1.184715 12 1 0 -1.346099 -1.867157 -1.437413 13 1 0 -0.464840 -3.128505 0.545070 14 1 0 -2.717894 1.616197 -1.109418 15 1 0 -2.864830 0.038828 -1.970372 16 1 0 -1.697758 2.720442 0.399660 17 8 0 0.762560 -0.809427 -1.241620 18 16 0 1.626900 0.042199 -0.444989 19 8 0 2.032350 1.398064 -0.579098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373274 0.000000 3 C 2.478021 1.478430 0.000000 4 C 2.868686 2.509693 1.486987 0.000000 5 C 2.408395 2.768299 2.514843 1.484939 0.000000 6 C 1.426191 2.424097 2.886287 2.485573 1.376546 7 H 4.037097 2.723421 2.135657 3.489194 4.650462 8 H 1.090297 2.148636 3.463683 3.956554 3.384960 9 H 2.148083 1.090849 2.191227 3.484939 3.854889 10 C 3.666239 2.456531 1.341871 2.490311 3.776822 11 C 4.190814 3.773018 2.495359 1.340725 2.455395 12 H 3.406215 3.845194 3.486936 2.204865 1.091237 13 H 2.175895 3.396158 3.969884 3.469010 2.151564 14 H 4.892749 4.229612 2.785182 2.137112 3.464747 15 H 4.839772 4.644984 3.493350 2.135632 2.717898 16 H 4.582993 3.463640 2.138501 2.777803 4.230513 17 O 2.931123 2.921815 2.946744 2.513011 2.000000 18 S 2.853162 2.394063 2.743181 3.058811 2.998272 19 O 3.947128 3.060593 3.104633 3.714442 4.113221 6 7 8 9 10 6 C 0.000000 7 H 4.867197 0.000000 8 H 2.171002 4.721329 0.000000 9 H 3.420787 2.474248 2.494906 0.000000 10 C 4.213284 1.080176 4.535458 2.662021 0.000000 11 C 3.661199 4.049443 5.272336 4.662846 2.969282 12 H 2.155524 5.605382 4.294717 4.925392 4.663681 13 H 1.085126 5.923838 2.482753 4.304616 5.292267 14 H 4.581168 3.764927 5.961771 4.952505 2.737888 15 H 4.022787 5.129892 5.898175 5.606085 4.049722 16 H 4.911766 1.801213 5.513424 3.741400 1.079943 17 O 2.518449 4.749203 3.753495 3.751314 4.058200 18 S 3.149138 4.018600 3.525171 2.852245 3.621424 19 O 4.426967 3.651032 4.598546 3.155189 3.462712 11 12 13 14 15 11 C 0.000000 12 H 2.679144 0.000000 13 H 4.526993 2.509553 0.000000 14 H 1.081046 3.758079 5.506885 0.000000 15 H 1.080515 2.494668 4.703126 1.803032 0.000000 16 H 2.736209 4.954247 5.979248 2.130106 3.764328 17 O 3.436130 2.367186 3.174412 4.244371 3.795863 18 S 4.105255 3.670050 3.925424 4.668637 4.743674 19 O 4.519062 4.776221 5.290514 4.784730 5.269301 16 17 18 19 16 H 0.000000 17 O 4.605099 0.000000 18 S 4.351984 1.451541 0.000000 19 O 4.076807 2.631410 1.421529 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.137303 -1.310464 1.577866 2 6 0 0.226372 0.057508 1.496615 3 6 0 -0.743255 0.828947 0.690103 4 6 0 -1.431249 0.069932 -0.387715 5 6 0 -1.026340 -1.351597 -0.530358 6 6 0 -0.514568 -2.044520 0.543339 7 1 0 -0.488012 2.674877 1.733380 8 1 0 0.660115 -1.861664 2.359911 9 1 0 0.807983 0.625159 2.224250 10 6 0 -0.988087 2.122116 0.951613 11 6 0 -2.373234 0.594337 -1.184715 12 1 0 -1.346100 -1.867157 -1.437413 13 1 0 -0.464841 -3.128505 0.545070 14 1 0 -2.717893 1.616198 -1.109418 15 1 0 -2.864830 0.038829 -1.970372 16 1 0 -1.697757 2.720443 0.399660 17 8 0 0.762560 -0.809427 -1.241620 18 16 0 1.626900 0.042198 -0.444989 19 8 0 2.032350 1.398063 -0.579098 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2939345 1.0844895 0.9266020 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.259465812764 -2.476418274009 2.981734872082 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 0.427780932616 0.108674098816 2.828192734059 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 -1.404547988652 1.566483240638 1.304105931173 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -2.704668780489 0.132153259119 -0.732674909922 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 -1.939500803533 -2.554147534653 -1.002231114695 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -0.972392383863 -3.863582607190 1.026762165006 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 -0.922209171571 5.054785215903 3.275613741911 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 1.247436911780 -3.518035697826 4.459585745674 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 1.526866850397 1.181378605837 4.203223608761 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -1.867214368576 4.010218671835 1.798288212184 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -4.484762071249 1.123133885646 -2.238786637832 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -2.543760005893 -3.528414507694 -2.716316652160 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -0.878422759031 -5.912017425429 1.030033280942 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -5.136074338711 3.054171571620 -2.096495929204 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 H15 Shell 15 S 6 bf 39 - 39 -5.413744282367 0.073376257738 -3.723463202216 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 -3.208295879135 5.140891464981 0.755248203959 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 O17 Shell 17 SP 6 bf 41 - 44 1.441028779277 -1.529596015274 -2.346321503424 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 S18 Shell 18 SPD 6 bf 45 - 53 3.074395282945 0.079743265175 -0.840907084457 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 O19 Shell 19 SP 6 bf 54 - 57 3.840585727387 2.641956494131 -1.094336366412 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 348.7155366748 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) = 0.831250843623E-02 A.U. after 22 cycles NFock= 21 Conv=0.34D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.35D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.15D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=4.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.77D-05 Max=9.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.23D-05 Max=2.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.12D-06 Max=8.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.18D-06 Max=2.52D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.23D-07 Max=5.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 49 RMS=1.36D-07 Max=1.26D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=2.40D-08 Max=2.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.98D-09 Max=4.31D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17214 -1.10811 -1.07871 -1.01411 -0.99038 Alpha occ. eigenvalues -- -0.90037 -0.84507 -0.77035 -0.74383 -0.71715 Alpha occ. eigenvalues -- -0.63228 -0.60634 -0.59846 -0.58329 -0.54447 Alpha occ. eigenvalues -- -0.53883 -0.52596 -0.52158 -0.50952 -0.48989 Alpha occ. eigenvalues -- -0.47332 -0.45286 -0.44173 -0.43353 -0.42679 Alpha occ. eigenvalues -- -0.40176 -0.37248 -0.34750 -0.31075 Alpha virt. eigenvalues -- -0.03050 -0.01342 0.02252 0.02971 0.04389 Alpha virt. eigenvalues -- 0.08678 0.10539 0.13650 0.13886 0.15273 Alpha virt. eigenvalues -- 0.16613 0.17819 0.19081 0.19705 0.20809 Alpha virt. eigenvalues -- 0.21241 0.21346 0.21594 0.21996 0.22398 Alpha virt. eigenvalues -- 0.22729 0.22799 0.23823 0.28564 0.29510 Alpha virt. eigenvalues -- 0.29993 0.30783 0.33636 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17214 -1.10811 -1.07871 -1.01411 -0.99038 1 1 C 1S 0.08243 -0.26175 -0.20625 0.39122 -0.12283 2 1PX -0.00146 0.03384 0.03340 -0.01884 -0.03778 3 1PY 0.02996 -0.04777 -0.04711 -0.00144 -0.12335 4 1PZ -0.03152 0.07833 0.04487 -0.06134 -0.05182 5 2 C 1S 0.11558 -0.23982 -0.23007 0.16420 -0.34564 6 1PX -0.00007 0.05700 0.05659 0.03457 0.03806 7 1PY -0.00889 0.06263 0.02157 -0.17806 -0.05552 8 1PZ -0.04811 0.05154 0.03506 0.03132 0.00317 9 3 C 1S 0.10540 -0.24524 -0.28144 -0.27861 -0.33910 10 1PX 0.02885 -0.00270 0.00580 0.10169 -0.08059 11 1PY -0.02695 0.06665 0.02929 -0.12833 -0.11830 12 1PZ -0.01125 0.01593 0.00616 0.07474 -0.13990 13 4 C 1S 0.08056 -0.27001 -0.26911 -0.33580 0.27497 14 1PX 0.03372 -0.04445 -0.01056 0.08751 -0.09006 15 1PY -0.00459 0.03422 -0.00050 -0.14313 -0.12608 16 1PZ 0.01596 -0.03357 -0.03472 0.04906 -0.14634 17 5 C 1S 0.06866 -0.27720 -0.20428 0.08501 0.38363 18 1PX 0.02304 -0.03889 0.01773 0.08049 -0.03470 19 1PY 0.02534 -0.04531 -0.03548 -0.12239 0.02110 20 1PZ 0.02247 -0.07277 -0.06369 0.10262 0.00254 21 6 C 1S 0.06430 -0.26060 -0.18962 0.33748 0.19053 22 1PX 0.00941 -0.01016 0.00845 0.04802 -0.06448 23 1PY 0.03653 -0.10421 -0.07272 0.06010 0.01972 24 1PZ -0.00342 0.01702 -0.00089 0.04883 -0.11690 25 7 H 1S 0.01280 -0.03024 -0.05158 -0.09882 -0.15112 26 8 H 1S 0.02172 -0.07686 -0.06251 0.15288 -0.05288 27 9 H 1S 0.03865 -0.06610 -0.07918 0.04693 -0.16321 28 10 C 1S 0.03654 -0.09713 -0.15210 -0.30151 -0.34660 29 1PX 0.01042 -0.00790 -0.01157 0.00824 -0.05067 30 1PY -0.02502 0.06166 0.07759 0.08968 0.10713 31 1PZ -0.00665 0.01374 0.01727 0.04904 -0.01273 32 11 C 1S 0.02270 -0.11524 -0.14622 -0.36050 0.28160 33 1PX 0.01546 -0.05026 -0.05158 -0.08285 0.05628 34 1PY -0.00538 0.02931 0.02580 0.01687 -0.08471 35 1PZ 0.01049 -0.04202 -0.05011 -0.07961 0.02618 36 12 H 1S 0.01630 -0.08644 -0.06424 0.01131 0.17538 37 13 H 1S 0.01499 -0.07473 -0.05471 0.12668 0.07661 38 14 H 1S 0.00777 -0.03832 -0.05439 -0.15499 0.07894 39 15 H 1S 0.00633 -0.03883 -0.04848 -0.12566 0.13126 40 16 H 1S 0.01067 -0.03395 -0.05535 -0.13718 -0.10938 41 17 O 1S 0.39765 -0.33788 0.53806 -0.07603 0.02021 42 1PX 0.11765 -0.00764 0.13688 -0.02070 -0.04994 43 1PY 0.15880 -0.02929 0.10165 -0.03025 -0.01630 44 1PZ 0.12207 -0.09122 0.08177 0.01056 0.00276 45 18 S 1S 0.61991 0.06856 0.10155 0.00377 -0.01065 46 1PX -0.08779 0.18422 -0.14835 0.01927 0.02829 47 1PY 0.13002 0.29072 -0.26850 0.01804 0.02585 48 1PZ -0.13920 0.01616 -0.15596 0.04489 -0.03653 49 1D 0 -0.03932 -0.02382 0.01344 -0.00212 -0.00842 50 1D+1 0.02663 -0.01640 0.03822 -0.00776 0.00176 51 1D-1 0.02285 -0.02300 0.04030 -0.00729 -0.00493 52 1D+2 -0.04944 -0.04245 0.02084 -0.00388 -0.00605 53 1D-2 0.07185 0.00703 0.02098 -0.00016 0.00579 54 19 O 1S 0.46484 0.46073 -0.31899 0.04399 0.08064 55 1PX -0.09573 -0.03243 0.01687 0.00099 0.00285 56 1PY -0.24706 -0.15410 0.07268 -0.01106 -0.01736 57 1PZ 0.00631 0.01683 -0.03368 0.00832 -0.00956 6 7 8 9 10 O O O O O Eigenvalues -- -0.90037 -0.84507 -0.77035 -0.74383 -0.71715 1 1 C 1S 0.28903 0.27603 -0.06505 -0.14027 0.20681 2 1PX 0.08306 -0.01706 0.08428 -0.01362 0.10968 3 1PY 0.14156 -0.24110 0.19054 0.00298 0.01009 4 1PZ 0.09966 -0.01884 0.09245 -0.08026 0.13218 5 2 C 1S 0.27063 -0.24227 0.27579 0.03789 -0.13604 6 1PX 0.05890 0.04527 0.12561 0.04768 0.10676 7 1PY -0.16367 -0.11743 0.05713 0.10149 -0.23413 8 1PZ 0.06879 0.06534 0.16142 -0.06747 0.08268 9 3 C 1S -0.14277 -0.13833 -0.22170 -0.01235 -0.20144 10 1PX 0.03264 -0.11217 0.15546 0.08374 -0.12526 11 1PY -0.16724 0.25051 0.13614 0.00490 0.07933 12 1PZ -0.02189 -0.00147 0.22964 0.04089 -0.11156 13 4 C 1S 0.12504 -0.15367 -0.23111 -0.09272 0.18744 14 1PX -0.14438 -0.16367 -0.11831 -0.04196 0.03446 15 1PY 0.10908 0.15429 -0.17772 0.01617 -0.18153 16 1PZ -0.11594 -0.09411 -0.21889 -0.02348 -0.05676 17 5 C 1S -0.32234 -0.18889 0.26099 0.01218 0.13860 18 1PX -0.05810 0.04708 -0.04212 -0.02054 -0.11657 19 1PY 0.13770 -0.14318 -0.12623 -0.11031 0.21356 20 1PZ -0.06906 0.06073 -0.15886 0.07280 -0.11021 21 6 C 1S -0.26557 0.31025 -0.09887 0.11154 -0.23606 22 1PX 0.09561 0.10089 -0.08576 -0.04545 0.02576 23 1PY 0.02025 -0.08869 -0.00510 -0.05128 0.13067 24 1PZ 0.18968 0.16322 -0.19059 -0.07136 0.06723 25 7 H 1S -0.14211 0.14919 0.18640 -0.00041 0.16040 26 8 H 1S 0.15117 0.18287 -0.02350 -0.10407 0.18294 27 9 H 1S 0.11590 -0.10313 0.24711 0.03852 -0.06802 28 10 C 1S -0.32191 0.31954 0.18302 -0.02843 0.24344 29 1PX -0.01578 -0.05083 0.04974 0.02966 -0.07629 30 1PY 0.03461 0.07798 0.13430 -0.00121 0.20884 31 1PZ -0.00055 -0.01846 0.11056 0.01424 -0.00113 32 11 C 1S 0.37116 0.26639 0.17396 0.10510 -0.22852 33 1PX 0.01888 -0.05715 -0.11135 -0.06212 0.14491 34 1PY -0.01354 0.07541 -0.04034 0.02807 -0.13587 35 1PZ 0.01386 -0.02418 -0.14353 -0.04989 0.09193 36 12 H 1S -0.13879 -0.08000 0.24259 0.00098 0.07651 37 13 H 1S -0.12841 0.19339 -0.04445 0.07948 -0.18713 38 14 H 1S 0.15551 0.17983 0.08125 0.07376 -0.19876 39 15 H 1S 0.16387 0.12592 0.18488 0.07960 -0.14932 40 16 H 1S -0.12588 0.20270 0.08449 -0.02549 0.20548 41 17 O 1S -0.04074 0.03966 0.10785 -0.47491 -0.16471 42 1PX 0.05185 0.07245 -0.07508 0.18868 0.02840 43 1PY 0.03090 -0.00526 -0.06251 0.14868 0.07487 44 1PZ -0.00665 -0.02045 -0.02419 0.16684 0.05347 45 18 S 1S 0.03709 -0.00752 -0.05287 0.48710 0.17221 46 1PX -0.00657 0.04274 0.00337 0.00068 0.01981 47 1PY -0.01837 -0.02069 0.00973 -0.05157 -0.01505 48 1PZ 0.02636 -0.05686 0.03719 0.06543 -0.00235 49 1D 0 0.00705 -0.00078 0.00025 0.00738 0.00067 50 1D+1 -0.00065 0.00687 -0.00349 -0.00362 0.00194 51 1D-1 0.00224 0.00518 -0.00197 0.00329 -0.00525 52 1D+2 0.00249 -0.00907 -0.00220 0.00846 0.00400 53 1D-2 -0.00157 0.00754 0.00020 -0.00957 0.00005 54 19 O 1S -0.04457 0.03314 0.05851 -0.47615 -0.15955 55 1PX 0.00059 0.01534 0.00752 -0.07345 -0.01812 56 1PY -0.00321 -0.00430 0.02496 -0.23293 -0.09983 57 1PZ 0.00614 -0.01621 0.01492 0.04237 0.00086 11 12 13 14 15 O O O O O Eigenvalues -- -0.63228 -0.60634 -0.59846 -0.58329 -0.54447 1 1 C 1S -0.02775 -0.02348 -0.17140 0.04919 -0.01114 2 1PX -0.14407 0.16053 -0.08697 -0.13706 0.10474 3 1PY 0.22305 0.23529 0.11204 0.14619 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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 1D-1 0.09299 52 1D+2 0.00000 0.11001 53 1D-2 0.00000 0.00000 0.17751 54 19 O 1S 0.00000 0.00000 0.00000 1.87375 55 1PX 0.00000 0.00000 0.00000 0.00000 1.57282 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 1.47547 57 1PZ 0.00000 1.68213 Gross orbital populations: 1 1 1 C 1S 1.10854 2 1PX 0.95370 3 1PY 0.98180 4 1PZ 0.98311 5 2 C 1S 1.11895 6 1PX 1.07900 7 1PY 1.01820 8 1PZ 1.09477 9 3 C 1S 1.08553 10 1PX 0.95367 11 1PY 0.95134 12 1PZ 0.95254 13 4 C 1S 1.09799 14 1PX 0.97219 15 1PY 0.96542 16 1PZ 0.96739 17 5 C 1S 1.12425 18 1PX 0.84688 19 1PY 0.96195 20 1PZ 0.99361 21 6 C 1S 1.10334 22 1PX 1.11196 23 1PY 1.08023 24 1PZ 1.01475 25 7 H 1S 0.83953 26 8 H 1S 0.86194 27 9 H 1S 0.83439 28 10 C 1S 1.12258 29 1PX 1.09186 30 1PY 1.03428 31 1PZ 1.10305 32 11 C 1S 1.12354 33 1PX 1.03047 34 1PY 1.12551 35 1PZ 1.05028 36 12 H 1S 0.85478 37 13 H 1S 0.83663 38 14 H 1S 0.84000 39 15 H 1S 0.84275 40 16 H 1S 0.84069 41 17 O 1S 1.88566 42 1PX 1.51853 43 1PY 1.55742 44 1PZ 1.64443 45 18 S 1S 1.88778 46 1PX 0.79505 47 1PY 0.79886 48 1PZ 0.86760 49 1D 0 0.06727 50 1D+1 0.03934 51 1D-1 0.09299 52 1D+2 0.11001 53 1D-2 0.17751 54 19 O 1S 1.87375 55 1PX 1.57282 56 1PY 1.47547 57 1PZ 1.68213 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.027146 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.310922 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.943090 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.002988 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.926682 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.310274 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 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 0.839534 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861939 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.834393 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.351778 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.329790 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854780 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.836633 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.839996 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.842746 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840686 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.606044 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.836417 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.604163 Mulliken charges: 1 1 C -0.027146 2 C -0.310922 3 C 0.056910 4 C -0.002988 5 C 0.073318 6 C -0.310274 7 H 0.160466 8 H 0.138061 9 H 0.165607 10 C -0.351778 11 C -0.329790 12 H 0.145220 13 H 0.163367 14 H 0.160004 15 H 0.157254 16 H 0.159314 17 O -0.606044 18 S 1.163583 19 O -0.604163 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.110915 2 C -0.145315 3 C 0.056910 4 C -0.002988 5 C 0.218538 6 C -0.146907 10 C -0.031998 11 C -0.012532 17 O -0.606044 18 S 1.163583 19 O -0.604163 APT charges: 1 1 C -0.027146 2 C -0.310922 3 C 0.056910 4 C -0.002988 5 C 0.073318 6 C -0.310274 7 H 0.160466 8 H 0.138061 9 H 0.165607 10 C -0.351778 11 C -0.329790 12 H 0.145220 13 H 0.163367 14 H 0.160004 15 H 0.157254 16 H 0.159314 17 O -0.606044 18 S 1.163583 19 O -0.604163 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.110915 2 C -0.145315 3 C 0.056910 4 C -0.002988 5 C 0.218538 6 C -0.146907 10 C -0.031998 11 C -0.012532 17 O -0.606044 18 S 1.163583 19 O -0.604163 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5413 Y= -0.9122 Z= 1.4761 Tot= 1.8177 N-N= 3.487155366748D+02 E-N=-6.257664275347D+02 KE=-3.454490535831D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.172145 -0.922725 2 O -1.108109 -1.007301 3 O -1.078708 -0.962097 4 O -1.014111 -1.023792 5 O -0.990376 -1.005078 6 O -0.900375 -0.911541 7 O -0.845071 -0.861162 8 O -0.770347 -0.775666 9 O -0.743833 -0.631464 10 O -0.717150 -0.718737 11 O -0.632276 -0.629382 12 O -0.606337 -0.580931 13 O -0.598464 -0.610782 14 O -0.583287 -0.486162 15 O -0.544475 -0.395743 16 O -0.538827 -0.443895 17 O -0.525962 -0.515769 18 O -0.521575 -0.453157 19 O -0.509517 -0.530362 20 O -0.489890 -0.485316 21 O -0.473319 -0.391608 22 O -0.452862 -0.437991 23 O -0.441733 -0.379897 24 O -0.433531 -0.351808 25 O -0.426788 -0.386538 26 O -0.401757 -0.393730 27 O -0.372481 -0.362098 28 O -0.347505 -0.273574 29 O -0.310747 -0.344148 30 V -0.030501 -0.285863 31 V -0.013421 -0.171707 32 V 0.022521 -0.109162 33 V 0.029714 -0.272517 34 V 0.043886 -0.252030 35 V 0.086780 -0.226376 36 V 0.105390 -0.047570 37 V 0.136499 -0.221277 38 V 0.138860 -0.223614 39 V 0.152732 -0.240671 40 V 0.166126 -0.186936 41 V 0.178193 -0.210832 42 V 0.190810 -0.242923 43 V 0.197050 -0.216196 44 V 0.208093 -0.197950 45 V 0.212414 -0.245431 46 V 0.213460 -0.218866 47 V 0.215935 -0.230588 48 V 0.219960 -0.233083 49 V 0.223984 -0.241745 50 V 0.227294 -0.237863 51 V 0.227989 -0.240315 52 V 0.238229 -0.250461 53 V 0.285637 -0.064622 54 V 0.295095 -0.127072 55 V 0.299934 -0.103679 56 V 0.307830 -0.108255 57 V 0.336356 -0.047158 Total kinetic energy from orbitals=-3.454490535831D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 66.520 17.590 121.804 22.869 5.060 71.485 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 0.000003982 -0.000000405 0.000003166 2 6 -0.003147616 0.000046664 0.004362416 3 6 0.000019228 -0.000022309 -0.000003989 4 6 -0.000041041 0.000041981 0.000018924 5 6 -0.008247537 -0.002490075 0.003258195 6 6 -0.000008781 -0.000029870 0.000008201 7 1 0.000002625 0.000000321 -0.000004611 8 1 0.000004280 -0.000001374 0.000003533 9 1 0.000001366 0.000004659 0.000004621 10 6 -0.000007094 0.000002526 0.000001321 11 6 0.000020997 -0.000020461 -0.000006427 12 1 -0.000023542 -0.000011893 0.000011992 13 1 0.000003022 0.000003426 -0.000005046 14 1 -0.000007215 0.000000740 0.000007583 15 1 0.000004505 0.000002970 -0.000003193 16 1 0.000000803 -0.000000563 -0.000002196 17 8 0.008244513 0.002456862 -0.003359787 18 16 0.003167169 0.000024301 -0.004284643 19 8 0.000010337 -0.000007501 -0.000010059 ------------------------------------------------------------------- Cartesian Forces: Max 0.008247537 RMS 0.001997686 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014564723 RMS 0.002612211 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02790 0.00181 0.00765 0.01053 0.01187 Eigenvalues --- 0.01685 0.01825 0.01933 0.01985 0.02083 Eigenvalues --- 0.02370 0.02877 0.03690 0.04122 0.04443 Eigenvalues --- 0.04558 0.06683 0.07843 0.08082 0.08537 Eigenvalues --- 0.08596 0.10173 0.10452 0.10680 0.10801 Eigenvalues --- 0.10921 0.13759 0.14590 0.14865 0.15717 Eigenvalues --- 0.17958 0.19350 0.26016 0.26384 0.26847 Eigenvalues --- 0.26902 0.27274 0.27932 0.27995 0.28056 Eigenvalues --- 0.30400 0.36894 0.37405 0.39242 0.45762 Eigenvalues --- 0.50323 0.57326 0.61159 0.73132 0.75635 Eigenvalues --- 0.77325 Eigenvectors required to have negative eigenvalues: R12 D9 D1 D31 D3 1 0.76913 0.21531 -0.21062 0.19569 -0.18279 D21 D10 D32 R18 D24 1 -0.17511 0.17503 0.16140 -0.14567 -0.14177 RFO step: Lambda0=4.401404863D-03 Lambda=-1.45731897D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04607505 RMS(Int)= 0.00346589 Iteration 2 RMS(Cart)= 0.00462761 RMS(Int)= 0.00062059 Iteration 3 RMS(Cart)= 0.00000773 RMS(Int)= 0.00062057 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59511 -0.00010 0.00000 0.02823 0.02828 2.62339 R2 2.69511 0.00074 0.00000 -0.03477 -0.03473 2.66038 R3 2.06036 0.00001 0.00000 0.00050 0.00050 2.06086 R4 2.79383 0.00039 0.00000 0.00184 0.00182 2.79564 R5 2.06141 0.00001 0.00000 -0.00119 -0.00119 2.06022 R6 2.81000 0.00100 0.00000 -0.00006 -0.00010 2.80990 R7 2.53577 0.00000 0.00000 -0.00116 -0.00116 2.53461 R8 2.80613 0.00055 0.00000 0.00770 0.00769 2.81382 R9 2.53360 -0.00002 0.00000 -0.00179 -0.00179 2.53181 R10 2.60129 0.00089 0.00000 0.03457 0.03456 2.63585 R11 2.06214 0.00000 0.00000 0.00050 0.00050 2.06264 R12 3.77945 0.01361 0.00000 -0.22581 -0.22581 3.55365 R13 2.05059 0.00000 0.00000 -0.00169 -0.00169 2.04890 R14 2.04124 0.00000 0.00000 -0.00038 -0.00038 2.04086 R15 2.04080 0.00000 0.00000 -0.00084 -0.00084 2.03995 R16 2.04288 0.00000 0.00000 0.00117 0.00117 2.04405 R17 2.04188 0.00000 0.00000 0.00021 0.00021 2.04209 R18 2.74302 -0.00046 0.00000 0.04048 0.04048 2.78349 R19 2.68630 0.00000 0.00000 0.00980 0.00980 2.69610 A1 2.09374 0.00024 0.00000 -0.00506 -0.00635 2.08740 A2 2.11173 -0.00001 0.00000 -0.01003 -0.00941 2.10232 A3 2.07061 -0.00010 0.00000 0.01427 0.01490 2.08551 A4 2.10542 -0.00069 0.00000 -0.02075 -0.02354 2.08189 A5 2.11003 0.00045 0.00000 -0.00766 -0.00870 2.10133 A6 2.02866 0.00038 0.00000 0.00113 -0.00007 2.02858 A7 2.01807 0.00053 0.00000 -0.00874 -0.01000 2.00808 A8 2.11321 -0.00027 0.00000 0.00725 0.00787 2.12109 A9 2.15167 -0.00027 0.00000 0.00160 0.00223 2.15389 A10 2.01762 0.00079 0.00000 -0.00873 -0.00996 2.00766 A11 2.16073 -0.00043 0.00000 0.00690 0.00751 2.16824 A12 2.10472 -0.00038 0.00000 0.00188 0.00250 2.10721 A13 2.10404 -0.00203 0.00000 -0.02435 -0.02715 2.07689 A14 2.04005 0.00102 0.00000 0.00818 0.00703 2.04708 A15 1.58935 0.00313 0.00000 0.05850 0.05914 1.64848 A16 2.11702 0.00060 0.00000 -0.00390 -0.00470 2.11232 A17 1.65220 0.00380 0.00000 0.03002 0.03083 1.68302 A18 1.66550 -0.00521 0.00000 0.00097 0.00065 1.66615 A19 2.06762 0.00136 0.00000 -0.01099 -0.01235 2.05527 A20 2.08524 -0.00029 0.00000 0.01890 0.01950 2.10474 A21 2.11897 -0.00087 0.00000 -0.00979 -0.00913 2.10984 A22 2.15284 0.00000 0.00000 -0.00115 -0.00115 2.15170 A23 2.15822 0.00000 0.00000 0.00067 0.00067 2.15890 A24 1.97209 0.00000 0.00000 0.00046 0.00046 1.97255 A25 2.15594 0.00000 0.00000 -0.00241 -0.00241 2.15353 A26 2.15412 0.00000 0.00000 0.00190 0.00190 2.15602 A27 1.97312 0.00000 0.00000 0.00052 0.00052 1.97364 A28 2.09034 0.01456 0.00000 0.01796 0.01796 2.10830 A29 2.31538 -0.00001 0.00000 -0.03756 -0.03756 2.27782 D1 0.41765 -0.00110 0.00000 0.09742 0.09705 0.51470 D2 -3.03174 -0.00048 0.00000 -0.00709 -0.00682 -3.03856 D3 -2.85345 0.00000 0.00000 0.09104 0.09067 -2.76278 D4 -0.01965 0.00062 0.00000 -0.01347 -0.01320 -0.03285 D5 0.01555 0.00072 0.00000 0.01414 0.01411 0.02966 D6 2.99811 0.00207 0.00000 0.00011 -0.00009 2.99802 D7 -2.99957 -0.00036 0.00000 0.02213 0.02220 -2.97737 D8 -0.01702 0.00099 0.00000 0.00810 0.00800 -0.00901 D9 -0.39537 0.00123 0.00000 -0.10639 -0.10603 -0.50139 D10 2.72393 0.00027 0.00000 -0.10071 -0.10049 2.62344 D11 3.04026 0.00061 0.00000 -0.00528 -0.00513 3.03513 D12 -0.12363 -0.00035 0.00000 0.00040 0.00041 -0.12322 D13 -0.02577 -0.00105 0.00000 0.01215 0.01211 -0.01366 D14 3.09936 -0.00208 0.00000 0.01601 0.01584 3.11520 D15 3.13867 -0.00007 0.00000 0.00626 0.00638 -3.13814 D16 -0.01939 -0.00110 0.00000 0.01012 0.01011 -0.00928 D17 0.02554 0.00052 0.00000 -0.00516 -0.00509 0.02045 D18 -3.12482 0.00051 0.00000 -0.00652 -0.00645 -3.13127 D19 -3.14010 -0.00051 0.00000 0.00084 0.00077 -3.13933 D20 -0.00727 -0.00051 0.00000 -0.00053 -0.00059 -0.00786 D21 0.44765 0.00020 0.00000 0.09416 0.09352 0.54117 D22 -2.91523 -0.00175 0.00000 -0.00536 -0.00577 -2.92100 D23 -1.22872 -0.00592 0.00000 0.02636 0.02667 -1.20205 D24 -2.67804 0.00120 0.00000 0.09038 0.08987 -2.58816 D25 0.24226 -0.00075 0.00000 -0.00914 -0.00942 0.23284 D26 1.92877 -0.00493 0.00000 0.02257 0.02303 1.95180 D27 -0.00478 0.00053 0.00000 -0.00221 -0.00215 -0.00693 D28 3.13453 0.00053 0.00000 -0.00110 -0.00104 3.13350 D29 3.11956 -0.00054 0.00000 0.00174 0.00167 3.12123 D30 -0.02431 -0.00054 0.00000 0.00285 0.00279 -0.02153 D31 -0.45492 -0.00014 0.00000 -0.11075 -0.11023 -0.56515 D32 2.84892 -0.00158 0.00000 -0.09916 -0.09871 2.75020 D33 2.91782 0.00186 0.00000 -0.00817 -0.00846 2.90936 D34 -0.06152 0.00042 0.00000 0.00342 0.00306 -0.05847 D35 1.18570 0.00553 0.00000 -0.02750 -0.02771 1.15799 D36 -1.79365 0.00409 0.00000 -0.01591 -0.01619 -1.80984 D37 1.01053 -0.00122 0.00000 -0.05648 -0.05628 0.95425 D38 -1.09734 0.00021 0.00000 -0.04029 -0.04060 -1.13794 D39 3.05494 -0.00020 0.00000 -0.04138 -0.04127 3.01367 D40 -1.90731 -0.00003 0.00000 0.08985 0.08985 -1.81747 Item Value Threshold Converged? Maximum Force 0.014565 0.000450 NO RMS Force 0.002612 0.000300 NO Maximum Displacement 0.147584 0.001800 NO RMS Displacement 0.047577 0.001200 NO Predicted change in Energy= 1.753365D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.125126 -1.308614 1.574657 2 6 0 0.278163 0.065322 1.447824 3 6 0 -0.725409 0.837645 0.682997 4 6 0 -1.406822 0.083547 -0.402355 5 6 0 -0.961246 -1.327948 -0.564505 6 6 0 -0.525556 -2.032619 0.557624 7 1 0 -0.501405 2.663642 1.764995 8 1 0 0.612581 -1.846266 2.388684 9 1 0 0.862364 0.625098 2.178538 10 6 0 -0.999049 2.117239 0.977504 11 6 0 -2.364935 0.593624 -1.187749 12 1 0 -1.273328 -1.850281 -1.470678 13 1 0 -0.538160 -3.116662 0.573568 14 1 0 -2.733814 1.606254 -1.095503 15 1 0 -2.847732 0.037250 -1.978387 16 1 0 -1.730186 2.710227 0.449188 17 8 0 0.747523 -0.869283 -1.201724 18 16 0 1.625052 0.026694 -0.429208 19 8 0 1.954252 1.400403 -0.629360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388239 0.000000 3 C 2.474852 1.479391 0.000000 4 C 2.862439 2.502533 1.486936 0.000000 5 C 2.399290 2.743502 2.510314 1.489009 0.000000 6 C 1.407810 2.416563 2.879944 2.485225 1.394833 7 H 4.025865 2.731225 2.134283 3.489138 4.644440 8 H 1.090560 2.156669 3.450067 3.948679 3.386283 9 H 2.155790 1.090221 2.191539 3.479007 3.829390 10 C 3.654699 2.462282 1.341258 2.491224 3.774723 11 C 4.177296 3.769790 2.499457 1.339777 2.459922 12 H 3.394576 3.820251 3.487618 2.213329 1.091502 13 H 2.170522 3.399372 3.960250 3.456636 2.161877 14 H 4.878499 4.232610 2.790612 2.135416 3.468933 15 H 4.824247 4.637987 3.496835 2.135940 2.724272 16 H 4.567268 3.467889 2.137944 2.780133 4.233875 17 O 2.879008 2.848489 2.938590 2.487585 1.880509 18 S 2.836953 2.310596 2.723841 3.032526 2.922721 19 O 3.942355 2.984361 3.036373 3.616968 3.993524 6 7 8 9 10 6 C 0.000000 7 H 4.849041 0.000000 8 H 2.163993 4.687134 0.000000 9 H 3.408393 2.487277 2.492828 0.000000 10 C 4.197835 1.079976 4.505347 2.670922 0.000000 11 C 3.650588 4.059116 5.254478 4.663511 2.979156 12 H 2.169428 5.607223 4.295503 4.899536 4.670122 13 H 1.084233 5.901929 2.496548 4.305596 5.269658 14 H 4.566249 3.779441 5.937829 4.961301 2.750977 15 H 4.013503 5.139659 5.881556 5.602714 4.059714 16 H 4.894637 1.800950 5.478305 3.749630 1.079497 17 O 2.463612 4.779415 3.723404 3.697639 4.088871 18 S 3.136833 4.036068 3.531797 2.782107 3.638011 19 O 4.398183 3.654991 4.631364 3.110885 3.437711 11 12 13 14 15 11 C 0.000000 12 H 2.691529 0.000000 13 H 4.495060 2.514585 0.000000 14 H 1.081666 3.771129 5.469244 0.000000 15 H 1.080626 2.509839 4.668378 1.803950 0.000000 16 H 2.749996 4.969189 5.948867 2.147579 3.779793 17 O 3.439141 2.262417 3.139324 4.273088 3.788254 18 S 4.100828 3.606702 3.945344 4.683874 4.733483 19 O 4.429229 4.657471 5.297455 4.715679 5.170794 16 17 18 19 16 H 0.000000 17 O 4.655904 0.000000 18 S 4.385265 1.472961 0.000000 19 O 4.056351 2.633490 1.426713 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.223196 -1.277851 1.588117 2 6 0 0.275938 0.102339 1.448463 3 6 0 -0.782752 0.792839 0.679708 4 6 0 -1.410222 -0.018605 -0.396776 5 6 0 -0.863875 -1.395530 -0.547538 6 6 0 -0.375648 -2.056427 0.579586 7 1 0 -0.689195 2.640141 1.744549 8 1 0 0.750231 -1.771257 2.405494 9 1 0 0.819717 0.709673 2.172363 10 6 0 -1.147747 2.051893 0.963496 11 6 0 -2.404610 0.413456 -1.183872 12 1 0 -1.139373 -1.947417 -1.448038 13 1 0 -0.309599 -3.138340 0.605328 14 1 0 -2.845710 1.397498 -1.099648 15 1 0 -2.847637 -0.183688 -1.968026 16 1 0 -1.921169 2.585455 0.432044 17 8 0 0.805666 -0.820122 -1.193950 18 16 0 1.617726 0.144158 -0.432151 19 8 0 1.846013 1.536212 -0.645643 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2966870 1.1079598 0.9407653 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 349.9728211554 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: "H:\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\extension\exo_TS_PM6_noeigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999315 0.006887 -0.002160 -0.036295 Ang= 4.24 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) = 0.942088479712E-02 A.U. after 17 cycles NFock= 16 Conv=0.41D-08 -V/T= 1.0003 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 -0.000811104 -0.004620818 -0.001257515 2 6 0.002060889 0.003528725 -0.001786092 3 6 -0.000637030 0.000411601 0.000114516 4 6 -0.000850753 0.000707197 -0.000395602 5 6 0.001744684 0.002802390 -0.003796837 6 6 0.002882530 -0.001456071 0.004432815 7 1 -0.000012070 -0.000015026 0.000003923 8 1 -0.000321742 0.000006711 0.000128152 9 1 -0.000058632 0.000067416 0.000274380 10 6 -0.000002733 -0.000112730 -0.000108623 11 6 0.000120742 -0.000023901 0.000155558 12 1 -0.000553145 -0.000322079 -0.000152130 13 1 -0.000292549 -0.000042521 0.000269430 14 1 0.000031402 0.000013557 -0.000023473 15 1 -0.000002686 -0.000001161 0.000012308 16 1 0.000049029 0.000019764 -0.000041516 17 8 -0.004600084 -0.003268267 -0.002172131 18 16 0.001164748 0.001726534 0.004320630 19 8 0.000088504 0.000578679 0.000022207 ------------------------------------------------------------------- Cartesian Forces: Max 0.004620818 RMS 0.001683862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006807107 RMS 0.001295523 Search for a saddle point. Step number 2 out of a maximum of 98 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 --- -0.05255 0.00186 0.00859 0.01074 0.01253 Eigenvalues --- 0.01690 0.01826 0.01933 0.01984 0.02091 Eigenvalues --- 0.02369 0.02874 0.03697 0.04225 0.04443 Eigenvalues --- 0.04584 0.06675 0.07834 0.08117 0.08537 Eigenvalues --- 0.08596 0.10157 0.10428 0.10679 0.10798 Eigenvalues --- 0.10902 0.13732 0.14589 0.14864 0.15703 Eigenvalues --- 0.17954 0.19325 0.26015 0.26384 0.26847 Eigenvalues --- 0.26902 0.27272 0.27932 0.27991 0.28055 Eigenvalues --- 0.30306 0.36860 0.37377 0.39238 0.45754 Eigenvalues --- 0.50324 0.57273 0.61101 0.73138 0.75635 Eigenvalues --- 0.77326 Eigenvectors required to have negative eigenvalues: R12 D9 D1 D3 D31 1 0.76254 0.20861 -0.20148 -0.18035 0.18022 R18 D10 D21 D32 R2 1 -0.17828 0.16750 -0.15753 0.15608 0.14110 RFO step: Lambda0=7.204430841D-04 Lambda=-4.27080807D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01662982 RMS(Int)= 0.00023798 Iteration 2 RMS(Cart)= 0.00032991 RMS(Int)= 0.00005737 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00005737 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62339 0.00396 0.00000 -0.00318 -0.00317 2.62022 R2 2.66038 -0.00204 0.00000 0.00569 0.00570 2.66607 R3 2.06086 -0.00005 0.00000 -0.00030 -0.00030 2.06056 R4 2.79564 0.00063 0.00000 -0.00002 -0.00001 2.79563 R5 2.06022 0.00019 0.00000 0.00045 0.00045 2.06067 R6 2.80990 -0.00014 0.00000 0.00016 0.00016 2.81006 R7 2.53461 -0.00014 0.00000 0.00023 0.00023 2.53485 R8 2.81382 0.00066 0.00000 -0.00267 -0.00268 2.81114 R9 2.53181 -0.00020 0.00000 0.00039 0.00039 2.53220 R10 2.63585 0.00399 0.00000 -0.00520 -0.00521 2.63064 R11 2.06264 0.00044 0.00000 0.00058 0.00058 2.06322 R12 3.55365 -0.00401 0.00000 0.08589 0.08589 3.63953 R13 2.04890 0.00005 0.00000 0.00039 0.00039 2.04930 R14 2.04086 -0.00001 0.00000 0.00013 0.00013 2.04099 R15 2.03995 0.00000 0.00000 0.00024 0.00024 2.04019 R16 2.04405 0.00000 0.00000 -0.00027 -0.00027 2.04379 R17 2.04209 -0.00001 0.00000 -0.00003 -0.00003 2.04206 R18 2.78349 0.00443 0.00000 -0.00470 -0.00470 2.77880 R19 2.69610 0.00057 0.00000 -0.00110 -0.00110 2.69499 A1 2.08740 0.00001 0.00000 0.00251 0.00237 2.08977 A2 2.10232 0.00003 0.00000 0.00101 0.00106 2.10338 A3 2.08551 -0.00005 0.00000 -0.00253 -0.00248 2.08303 A4 2.08189 0.00020 0.00000 0.00699 0.00677 2.08866 A5 2.10133 -0.00019 0.00000 0.00140 0.00136 2.10270 A6 2.02858 -0.00012 0.00000 0.00055 0.00051 2.02909 A7 2.00808 0.00000 0.00000 0.00409 0.00396 2.01203 A8 2.12109 0.00010 0.00000 -0.00276 -0.00270 2.11839 A9 2.15389 -0.00010 0.00000 -0.00133 -0.00127 2.15263 A10 2.00766 -0.00025 0.00000 0.00284 0.00269 2.01035 A11 2.16824 0.00005 0.00000 -0.00230 -0.00223 2.16601 A12 2.10721 0.00021 0.00000 -0.00055 -0.00048 2.10674 A13 2.07689 0.00085 0.00000 0.01070 0.01043 2.08732 A14 2.04708 -0.00061 0.00000 -0.00184 -0.00190 2.04518 A15 1.64848 -0.00062 0.00000 -0.01847 -0.01839 1.63009 A16 2.11232 -0.00009 0.00000 -0.00079 -0.00084 2.11148 A17 1.68302 -0.00187 0.00000 -0.00977 -0.00967 1.67335 A18 1.66615 0.00204 0.00000 0.00328 0.00324 1.66939 A19 2.05527 -0.00087 0.00000 0.00405 0.00387 2.05914 A20 2.10474 0.00021 0.00000 -0.00380 -0.00376 2.10099 A21 2.10984 0.00063 0.00000 0.00198 0.00202 2.11186 A22 2.15170 -0.00001 0.00000 0.00028 0.00028 2.15198 A23 2.15890 0.00001 0.00000 -0.00013 -0.00013 2.15877 A24 1.97255 0.00000 0.00000 -0.00016 -0.00016 1.97239 A25 2.15353 0.00000 0.00000 0.00057 0.00057 2.15410 A26 2.15602 0.00000 0.00000 -0.00049 -0.00049 2.15553 A27 1.97364 0.00000 0.00000 -0.00008 -0.00008 1.97356 A28 2.10830 -0.00681 0.00000 -0.01491 -0.01491 2.09339 A29 2.27782 0.00015 0.00000 0.00430 0.00430 2.28212 D1 0.51470 0.00027 0.00000 -0.02705 -0.02707 0.48763 D2 -3.03856 -0.00008 0.00000 -0.00233 -0.00233 -3.04088 D3 -2.76278 0.00023 0.00000 -0.01886 -0.01887 -2.78165 D4 -0.03285 -0.00013 0.00000 0.00586 0.00588 -0.02697 D5 0.02966 -0.00022 0.00000 -0.00737 -0.00736 0.02230 D6 2.99802 -0.00037 0.00000 0.00725 0.00724 3.00525 D7 -2.97737 -0.00018 0.00000 -0.01576 -0.01574 -2.99311 D8 -0.00901 -0.00033 0.00000 -0.00113 -0.00114 -0.01015 D9 -0.50139 -0.00050 0.00000 0.02931 0.02934 -0.47205 D10 2.62344 -0.00007 0.00000 0.02922 0.02923 2.65268 D11 3.03513 -0.00014 0.00000 0.00548 0.00549 3.04062 D12 -0.12322 0.00028 0.00000 0.00539 0.00538 -0.11783 D13 -0.01366 0.00049 0.00000 -0.00005 -0.00006 -0.01371 D14 3.11520 0.00084 0.00000 -0.00140 -0.00142 3.11378 D15 -3.13814 0.00006 0.00000 0.00006 0.00006 -3.13808 D16 -0.00928 0.00040 0.00000 -0.00130 -0.00130 -0.01059 D17 0.02045 -0.00024 0.00000 0.00027 0.00028 0.02073 D18 -3.13127 -0.00029 0.00000 -0.00009 -0.00009 -3.13136 D19 -3.13933 0.00022 0.00000 0.00022 0.00021 -3.13911 D20 -0.00786 0.00017 0.00000 -0.00014 -0.00015 -0.00801 D21 0.54117 -0.00007 0.00000 -0.03205 -0.03212 0.50905 D22 -2.92100 0.00041 0.00000 -0.00557 -0.00559 -2.92660 D23 -1.20205 0.00229 0.00000 -0.01199 -0.01195 -1.21400 D24 -2.58816 -0.00040 0.00000 -0.03073 -0.03080 -2.61896 D25 0.23284 0.00008 0.00000 -0.00426 -0.00427 0.22858 D26 1.95180 0.00197 0.00000 -0.01067 -0.01062 1.94118 D27 -0.00693 -0.00014 0.00000 0.00148 0.00148 -0.00545 D28 3.13350 -0.00017 0.00000 0.00030 0.00030 3.13380 D29 3.12123 0.00021 0.00000 0.00007 0.00007 3.12130 D30 -0.02153 0.00019 0.00000 -0.00111 -0.00111 -0.02264 D31 -0.56515 0.00005 0.00000 0.03670 0.03677 -0.52838 D32 2.75020 0.00025 0.00000 0.02264 0.02268 2.77288 D33 2.90936 -0.00035 0.00000 0.00929 0.00930 2.91866 D34 -0.05847 -0.00016 0.00000 -0.00477 -0.00479 -0.06326 D35 1.15799 -0.00158 0.00000 0.01175 0.01174 1.16972 D36 -1.80984 -0.00139 0.00000 -0.00231 -0.00235 -1.81219 D37 0.95425 0.00095 0.00000 0.03062 0.03064 0.98489 D38 -1.13794 0.00047 0.00000 0.02446 0.02443 -1.11350 D39 3.01367 0.00051 0.00000 0.02644 0.02644 3.04011 D40 -1.81747 0.00020 0.00000 -0.03066 -0.03066 -1.84813 Item Value Threshold Converged? Maximum Force 0.006807 0.000450 NO RMS Force 0.001296 0.000300 NO Maximum Displacement 0.057577 0.001800 NO RMS Displacement 0.016624 0.001200 NO Predicted change in Energy= 1.503406D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.133001 -1.310217 1.572632 2 6 0 0.265715 0.065282 1.458870 3 6 0 -0.731515 0.835615 0.683824 4 6 0 -1.415767 0.080087 -0.398858 5 6 0 -0.982948 -1.334600 -0.554621 6 6 0 -0.517529 -2.037130 0.553400 7 1 0 -0.498952 2.667797 1.754153 8 1 0 0.628381 -1.849302 2.380691 9 1 0 0.846642 0.627269 2.190852 10 6 0 -0.997891 2.118963 0.969079 11 6 0 -2.369295 0.594687 -1.187229 12 1 0 -1.303796 -1.857772 -1.457611 13 1 0 -0.517304 -3.121480 0.567512 14 1 0 -2.729940 1.610606 -1.100385 15 1 0 -2.855396 0.038648 -1.976054 16 1 0 -1.723838 2.713012 0.434574 17 8 0 0.756070 -0.848784 -1.224782 18 16 0 1.631223 0.025257 -0.429510 19 8 0 1.980559 1.397333 -0.600426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386561 0.000000 3 C 2.478298 1.479385 0.000000 4 C 2.866775 2.505745 1.487019 0.000000 5 C 2.402321 2.751904 2.511334 1.487593 0.000000 6 C 1.410825 2.419397 2.883655 2.489224 1.392076 7 H 4.031985 2.728551 2.134614 3.488875 4.645844 8 H 1.090400 2.155669 3.455062 3.953096 3.387824 9 H 2.155303 1.090460 2.192058 3.482025 3.838483 10 C 3.660938 2.460529 1.341382 2.490559 3.774782 11 C 4.184134 3.771656 2.498241 1.339984 2.458515 12 H 3.398026 3.829800 3.488207 2.211062 1.091808 13 H 2.171138 3.400454 3.964596 3.462822 2.160775 14 H 4.885965 4.232229 2.788856 2.135809 3.467575 15 H 4.831473 4.641202 3.495852 2.135837 2.722562 16 H 4.574866 3.466696 2.138094 2.778814 4.232090 17 O 2.902871 2.877144 2.948371 2.502365 1.925958 18 S 2.834913 2.330707 2.734726 3.047638 2.949365 19 O 3.932745 2.992616 3.052896 3.648397 4.030872 6 7 8 9 10 6 C 0.000000 7 H 4.855769 0.000000 8 H 2.165036 4.697617 0.000000 9 H 3.411925 2.482958 2.493407 0.000000 10 C 4.204360 1.080046 4.514923 2.668367 0.000000 11 C 3.658591 4.055576 5.262052 4.664198 2.975538 12 H 2.166691 5.607493 4.297202 4.910305 4.668707 13 H 1.084442 5.909668 2.493722 4.306820 5.277733 14 H 4.575560 3.774036 5.947030 4.958945 2.746107 15 H 4.021519 5.136117 5.889166 5.604879 4.056088 16 H 4.902362 1.801022 5.489536 3.747293 1.079625 17 O 2.489207 4.776555 3.743899 3.722028 4.086187 18 S 3.136349 4.035969 3.523761 2.800765 3.640315 19 O 4.400829 3.647752 4.610432 3.109662 3.443146 11 12 13 14 15 11 C 0.000000 12 H 2.687554 0.000000 13 H 4.507647 2.513295 0.000000 14 H 1.081526 3.767113 5.483637 0.000000 15 H 1.080611 2.504526 4.682180 1.803771 0.000000 16 H 2.744842 4.964762 5.959421 2.140943 3.774093 17 O 3.442807 2.305496 3.162110 4.268060 3.794026 18 S 4.111269 3.635537 3.938549 4.688619 4.745707 19 O 4.462040 4.702921 5.293682 4.741756 5.208152 16 17 18 19 16 H 0.000000 17 O 4.646482 0.000000 18 S 4.384872 1.470476 0.000000 19 O 4.065069 2.633294 1.426128 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.215906 -1.277085 1.588720 2 6 0 0.267638 0.102270 1.457369 3 6 0 -0.776998 0.803497 0.679170 4 6 0 -1.421982 -0.004079 -0.389961 5 6 0 -0.908339 -1.393027 -0.531132 6 6 0 -0.396733 -2.053340 0.582475 7 1 0 -0.645721 2.659381 1.725611 8 1 0 0.746260 -1.776259 2.400214 9 1 0 0.818831 0.706240 2.178833 10 6 0 -1.116123 2.072646 0.950392 11 6 0 -2.408164 0.444243 -1.178636 12 1 0 -1.203096 -1.945262 -1.425671 13 1 0 -0.333259 -3.135577 0.609811 14 1 0 -2.826902 1.438465 -1.101961 15 1 0 -2.865352 -0.148985 -1.957597 16 1 0 -1.878356 2.616701 0.413182 17 8 0 0.795733 -0.815290 -1.217917 18 16 0 1.622815 0.118094 -0.438795 19 8 0 1.890684 1.505921 -0.628593 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2962394 1.0990317 0.9348841 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 349.4495418634 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: "H:\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\extension\exo_TS_PM6_noeigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.000545 -0.000768 0.007317 Ang= 0.85 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) = 0.953008761792E-02 A.U. after 16 cycles NFock= 15 Conv=0.31D-08 -V/T= 1.0003 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 0.000104315 0.000547576 0.000253193 2 6 -0.000435947 -0.000489177 0.000426342 3 6 0.000129447 -0.000071314 -0.000097896 4 6 0.000321014 -0.000141896 0.000059217 5 6 -0.000868250 -0.000445692 0.000690588 6 6 -0.000305484 0.000220546 -0.000698374 7 1 0.000005246 0.000004130 -0.000002807 8 1 0.000075556 -0.000030864 -0.000038732 9 1 0.000030524 0.000004865 -0.000046882 10 6 0.000024792 0.000032271 -0.000009689 11 6 -0.000004398 0.000010740 -0.000059699 12 1 0.000202011 0.000079399 0.000013562 13 1 0.000100376 -0.000002972 -0.000071895 14 1 -0.000007657 0.000000086 0.000005345 15 1 0.000000008 0.000000507 -0.000006533 16 1 -0.000006713 -0.000001573 0.000007652 17 8 0.000728135 0.000334250 0.000241632 18 16 -0.000195700 0.000003707 -0.000581137 19 8 0.000102725 -0.000054589 -0.000083887 ------------------------------------------------------------------- Cartesian Forces: Max 0.000868250 RMS 0.000277193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001390213 RMS 0.000234916 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.06503 0.00184 0.00957 0.01081 0.01306 Eigenvalues --- 0.01690 0.01825 0.01931 0.01987 0.02121 Eigenvalues --- 0.02402 0.02887 0.03734 0.04213 0.04443 Eigenvalues --- 0.04583 0.06702 0.07849 0.08132 0.08537 Eigenvalues --- 0.08596 0.10174 0.10440 0.10681 0.10801 Eigenvalues --- 0.10910 0.13746 0.14619 0.14864 0.15716 Eigenvalues --- 0.17957 0.19412 0.26017 0.26390 0.26847 Eigenvalues --- 0.26902 0.27276 0.27932 0.27996 0.28059 Eigenvalues --- 0.30694 0.36887 0.37390 0.39246 0.45759 Eigenvalues --- 0.50326 0.57300 0.61143 0.73122 0.75635 Eigenvalues --- 0.77323 Eigenvectors required to have negative eigenvalues: R12 D9 D1 D31 R18 1 0.75645 0.20700 -0.19799 0.18561 -0.18301 D3 D10 D21 D32 R2 1 -0.17601 0.16855 -0.16142 0.15514 0.14437 RFO step: Lambda0=2.379824648D-05 Lambda=-1.37637848D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00400553 RMS(Int)= 0.00001402 Iteration 2 RMS(Cart)= 0.00002423 RMS(Int)= 0.00000087 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62022 -0.00051 0.00000 0.00128 0.00128 2.62150 R2 2.66607 0.00027 0.00000 -0.00156 -0.00156 2.66451 R3 2.06056 0.00002 0.00000 0.00004 0.00004 2.06059 R4 2.79563 -0.00003 0.00000 0.00007 0.00007 2.79571 R5 2.06067 -0.00001 0.00000 -0.00005 -0.00005 2.06062 R6 2.81006 0.00005 0.00000 -0.00005 -0.00006 2.81000 R7 2.53485 0.00003 0.00000 -0.00001 -0.00001 2.53483 R8 2.81114 -0.00021 0.00000 0.00022 0.00022 2.81136 R9 2.53220 0.00005 0.00000 -0.00002 -0.00002 2.53219 R10 2.63064 -0.00053 0.00000 0.00152 0.00152 2.63216 R11 2.06322 -0.00011 0.00000 -0.00014 -0.00014 2.06308 R12 3.63953 0.00079 0.00000 -0.01575 -0.01575 3.62378 R13 2.04930 0.00000 0.00000 -0.00002 -0.00002 2.04928 R14 2.04099 0.00000 0.00000 -0.00002 -0.00002 2.04097 R15 2.04019 0.00000 0.00000 -0.00004 -0.00004 2.04015 R16 2.04379 0.00000 0.00000 0.00007 0.00007 2.04386 R17 2.04206 0.00000 0.00000 0.00003 0.00003 2.04208 R18 2.77880 -0.00045 0.00000 0.00192 0.00192 2.78072 R19 2.69499 -0.00002 0.00000 0.00033 0.00033 2.69532 A1 2.08977 -0.00009 0.00000 -0.00046 -0.00046 2.08931 A2 2.10338 0.00006 0.00000 -0.00027 -0.00027 2.10312 A3 2.08303 0.00003 0.00000 0.00055 0.00055 2.08358 A4 2.08866 0.00001 0.00000 -0.00078 -0.00078 2.08787 A5 2.10270 0.00003 0.00000 -0.00057 -0.00057 2.10212 A6 2.02909 0.00001 0.00000 -0.00010 -0.00010 2.02899 A7 2.01203 0.00003 0.00000 -0.00059 -0.00059 2.01144 A8 2.11839 -0.00003 0.00000 0.00048 0.00048 2.11887 A9 2.15263 0.00000 0.00000 0.00012 0.00013 2.15275 A10 2.01035 0.00001 0.00000 -0.00034 -0.00034 2.01001 A11 2.16601 0.00001 0.00000 0.00032 0.00032 2.16633 A12 2.10674 -0.00003 0.00000 0.00004 0.00004 2.10677 A13 2.08732 -0.00007 0.00000 -0.00081 -0.00081 2.08651 A14 2.04518 0.00016 0.00000 0.00055 0.00055 2.04573 A15 1.63009 -0.00006 0.00000 0.00256 0.00256 1.63265 A16 2.11148 -0.00007 0.00000 -0.00019 -0.00019 2.11129 A17 1.67335 0.00039 0.00000 -0.00022 -0.00022 1.67313 A18 1.66939 -0.00039 0.00000 -0.00075 -0.00075 1.66864 A19 2.05914 0.00021 0.00000 -0.00045 -0.00046 2.05868 A20 2.10099 -0.00007 0.00000 0.00082 0.00082 2.10181 A21 2.11186 -0.00013 0.00000 -0.00067 -0.00067 2.11119 A22 2.15198 0.00000 0.00000 -0.00004 -0.00004 2.15194 A23 2.15877 0.00000 0.00000 0.00006 0.00006 2.15883 A24 1.97239 0.00000 0.00000 -0.00002 -0.00002 1.97238 A25 2.15410 0.00000 0.00000 -0.00010 -0.00010 2.15400 A26 2.15553 0.00000 0.00000 0.00008 0.00008 2.15561 A27 1.97356 0.00000 0.00000 0.00001 0.00001 1.97357 A28 2.09339 0.00139 0.00000 0.00232 0.00232 2.09571 A29 2.28212 -0.00002 0.00000 -0.00099 -0.00099 2.28112 D1 0.48763 -0.00011 0.00000 0.00420 0.00420 0.49183 D2 -3.04088 0.00004 0.00000 -0.00011 -0.00011 -3.04099 D3 -2.78165 -0.00014 0.00000 0.00261 0.00261 -2.77904 D4 -0.02697 0.00001 0.00000 -0.00169 -0.00169 -0.02866 D5 0.02230 -0.00003 0.00000 0.00008 0.00008 0.02238 D6 3.00525 0.00001 0.00000 -0.00211 -0.00211 3.00314 D7 -2.99311 0.00000 0.00000 0.00171 0.00171 -2.99140 D8 -0.01015 0.00004 0.00000 -0.00048 -0.00048 -0.01063 D9 -0.47205 0.00017 0.00000 -0.00477 -0.00477 -0.47683 D10 2.65268 0.00009 0.00000 -0.00384 -0.00383 2.64884 D11 3.04062 0.00002 0.00000 -0.00055 -0.00055 3.04007 D12 -0.11783 -0.00006 0.00000 0.00039 0.00039 -0.11744 D13 -0.01371 -0.00011 0.00000 0.00132 0.00132 -0.01239 D14 3.11378 -0.00017 0.00000 0.00269 0.00269 3.11647 D15 -3.13808 -0.00003 0.00000 0.00036 0.00036 -3.13772 D16 -0.01059 -0.00009 0.00000 0.00173 0.00173 -0.00886 D17 0.02073 0.00005 0.00000 -0.00076 -0.00076 0.01997 D18 -3.13136 0.00005 0.00000 -0.00059 -0.00059 -3.13194 D19 -3.13911 -0.00004 0.00000 0.00025 0.00025 -3.13887 D20 -0.00801 -0.00003 0.00000 0.00042 0.00042 -0.00759 D21 0.50905 -0.00007 0.00000 0.00267 0.00266 0.51171 D22 -2.92660 -0.00003 0.00000 0.00097 0.00097 -2.92563 D23 -1.21400 -0.00048 0.00000 0.00155 0.00155 -1.21245 D24 -2.61896 -0.00001 0.00000 0.00135 0.00134 -2.61762 D25 0.22858 0.00003 0.00000 -0.00035 -0.00035 0.22822 D26 1.94118 -0.00042 0.00000 0.00023 0.00023 1.94140 D27 -0.00545 0.00002 0.00000 -0.00058 -0.00058 -0.00603 D28 3.13380 0.00003 0.00000 -0.00037 -0.00037 3.13343 D29 3.12130 -0.00004 0.00000 0.00086 0.00086 3.12215 D30 -0.02264 -0.00003 0.00000 0.00107 0.00107 -0.02157 D31 -0.52838 0.00010 0.00000 -0.00352 -0.00352 -0.53191 D32 2.77288 0.00006 0.00000 -0.00146 -0.00146 2.77142 D33 2.91866 0.00002 0.00000 -0.00188 -0.00188 2.91678 D34 -0.06326 -0.00002 0.00000 0.00018 0.00018 -0.06307 D35 1.16972 0.00026 0.00000 -0.00082 -0.00082 1.16891 D36 -1.81219 0.00021 0.00000 0.00125 0.00125 -1.81095 D37 0.98489 -0.00032 0.00000 -0.00942 -0.00942 0.97547 D38 -1.11350 -0.00028 0.00000 -0.00896 -0.00896 -1.12247 D39 3.04011 -0.00021 0.00000 -0.00859 -0.00859 3.03152 D40 -1.84813 -0.00029 0.00000 0.00299 0.00299 -1.84515 Item Value Threshold Converged? Maximum Force 0.001390 0.000450 NO RMS Force 0.000235 0.000300 YES Maximum Displacement 0.020873 0.001800 NO RMS Displacement 0.004009 0.001200 NO Predicted change in Energy= 5.021625D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.131968 -1.311070 1.573545 2 6 0 0.267492 0.064684 1.457919 3 6 0 -0.730795 0.835477 0.684620 4 6 0 -1.414329 0.080513 -0.398869 5 6 0 -0.980607 -1.333968 -0.555098 6 6 0 -0.518269 -2.037252 0.554746 7 1 0 -0.499216 2.666755 1.756630 8 1 0 0.626560 -1.849864 2.382305 9 1 0 0.848517 0.626107 2.190220 10 6 0 -0.997889 2.118402 0.971068 11 6 0 -2.366666 0.595435 -1.188454 12 1 0 -1.299613 -1.857059 -1.458698 13 1 0 -0.519147 -3.121599 0.568182 14 1 0 -2.727270 1.611420 -1.101760 15 1 0 -2.851891 0.039675 -1.978035 16 1 0 -1.724279 2.712519 0.437288 17 8 0 0.753179 -0.853705 -1.218886 18 16 0 1.626749 0.028605 -0.429144 19 8 0 1.972925 1.400195 -0.611472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387239 0.000000 3 C 2.478349 1.479423 0.000000 4 C 2.866698 2.505282 1.486990 0.000000 5 C 2.401972 2.750676 2.511135 1.487710 0.000000 6 C 1.410001 2.418941 2.883506 2.489424 1.392881 7 H 4.031749 2.729074 2.134576 3.488876 4.645601 8 H 1.090419 2.156134 3.454795 3.953039 3.387842 9 H 2.155547 1.090435 2.192007 3.481598 3.837233 10 C 3.660715 2.460889 1.341375 2.490611 3.774698 11 C 4.184086 3.771443 2.498420 1.339976 2.458637 12 H 3.397356 3.828260 3.488140 2.211466 1.091734 13 H 2.170880 3.400416 3.964442 3.462666 2.161093 14 H 4.886046 4.232369 2.789112 2.135778 3.467706 15 H 4.831320 4.640793 3.496009 2.135888 2.722747 16 H 4.574495 3.466969 2.138100 2.778972 4.232250 17 O 2.897025 2.871344 2.945988 2.498656 1.917623 18 S 2.835465 2.325917 2.729382 3.041671 2.944617 19 O 3.938830 2.995742 3.051043 3.641463 4.025193 6 7 8 9 10 6 C 0.000000 7 H 4.855159 0.000000 8 H 2.164653 4.696668 0.000000 9 H 3.411211 2.483673 2.493309 0.000000 10 C 4.203906 1.080033 4.514151 2.668799 0.000000 11 C 3.658737 4.056015 5.262054 4.664095 2.975991 12 H 2.167239 5.607483 4.296918 4.908684 4.668950 13 H 1.084430 5.909132 2.494193 4.306600 5.277226 14 H 4.575643 3.774698 5.947047 4.959256 2.746708 15 H 4.021741 5.136570 5.889189 5.604576 4.056555 16 H 4.901896 1.800982 5.488614 3.747688 1.079602 17 O 2.482566 4.776591 3.738575 3.717652 4.086019 18 S 3.136384 4.032018 3.526084 2.797092 3.635460 19 O 4.402517 3.650146 4.619338 3.116566 3.441800 11 12 13 14 15 11 C 0.000000 12 H 2.688189 0.000000 13 H 4.507265 2.513251 0.000000 14 H 1.081563 3.767752 5.483245 0.000000 15 H 1.080625 2.505370 4.681727 1.803821 0.000000 16 H 2.745496 4.965496 5.958726 2.141746 3.774836 17 O 3.440111 2.297430 3.155276 4.266624 3.790906 18 S 4.104291 3.630331 3.939963 4.681366 4.738924 19 O 4.451135 4.694359 5.296095 4.730415 5.195899 16 17 18 19 16 H 0.000000 17 O 4.647436 0.000000 18 S 4.379896 1.471491 0.000000 19 O 4.060962 2.633780 1.426303 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.215723 -1.284316 1.585055 2 6 0 0.269510 0.095972 1.457209 3 6 0 -0.776039 0.800000 0.682698 4 6 0 -1.419061 -0.003212 -0.390852 5 6 0 -0.903596 -1.391042 -0.537492 6 6 0 -0.395449 -2.056279 0.575776 7 1 0 -0.647574 2.650947 1.738116 8 1 0 0.744970 -1.786066 2.395708 9 1 0 0.819935 0.696914 2.181743 10 6 0 -1.116810 2.067433 0.959784 11 6 0 -2.403759 0.447957 -1.179744 12 1 0 -1.195524 -1.939796 -1.435005 13 1 0 -0.332454 -3.138643 0.598295 14 1 0 -2.823111 1.441693 -1.099680 15 1 0 -2.859156 -0.142194 -1.962103 16 1 0 -1.879411 2.613161 0.424842 17 8 0 0.795776 -0.815428 -1.214309 18 16 0 1.619625 0.123533 -0.436549 19 8 0 1.883627 1.511475 -0.632157 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2951217 1.1018013 0.9366187 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 349.5544239820 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: "H:\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\extension\exo_TS_PM6_noeigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001634 0.000030 -0.000517 Ang= -0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953563038405E-02 A.U. after 15 cycles NFock= 14 Conv=0.30D-08 -V/T= 1.0003 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 0.000001910 -0.000042133 -0.000003967 2 6 -0.000000377 0.000075183 -0.000031690 3 6 -0.000020000 0.000006397 0.000002827 4 6 0.000012928 -0.000014385 0.000017177 5 6 0.000001832 -0.000009679 -0.000039773 6 6 -0.000007722 0.000008414 0.000043465 7 1 -0.000001145 -0.000000086 0.000000115 8 1 0.000005601 -0.000002119 -0.000003568 9 1 0.000001645 -0.000001577 0.000000838 10 6 0.000002977 0.000003372 -0.000003745 11 6 0.000001515 0.000001892 -0.000002025 12 1 0.000006546 0.000004201 0.000003853 13 1 0.000008311 -0.000003158 -0.000004041 14 1 -0.000000037 0.000001063 -0.000000162 15 1 -0.000000416 -0.000000337 -0.000000528 16 1 0.000000886 0.000000578 -0.000000231 17 8 -0.000073345 0.000009621 -0.000030998 18 16 0.000099073 -0.000032992 0.000015637 19 8 -0.000040182 -0.000004253 0.000036816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099073 RMS 0.000024463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000104044 RMS 0.000025370 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06664 0.00177 0.01011 0.01091 0.01339 Eigenvalues --- 0.01687 0.01818 0.01929 0.01986 0.02132 Eigenvalues --- 0.02398 0.02891 0.03970 0.04305 0.04459 Eigenvalues --- 0.04581 0.06720 0.07856 0.08155 0.08537 Eigenvalues --- 0.08596 0.10188 0.10438 0.10681 0.10802 Eigenvalues --- 0.10909 0.13750 0.14639 0.14865 0.15726 Eigenvalues --- 0.17956 0.19669 0.26020 0.26391 0.26847 Eigenvalues --- 0.26903 0.27278 0.27932 0.28003 0.28063 Eigenvalues --- 0.31063 0.36914 0.37392 0.39264 0.45769 Eigenvalues --- 0.50325 0.57305 0.61252 0.73104 0.75634 Eigenvalues --- 0.77321 Eigenvectors required to have negative eigenvalues: R12 D9 D1 D31 R18 1 0.76063 0.20487 -0.19486 0.18699 -0.18196 D3 D10 D21 D32 R2 1 -0.16746 0.16611 -0.16232 0.14640 0.14187 RFO step: Lambda0=4.300704579D-08 Lambda=-5.98643868D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00091040 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62150 0.00006 0.00000 -0.00003 -0.00003 2.62147 R2 2.66451 0.00001 0.00000 0.00009 0.00009 2.66461 R3 2.06059 0.00000 0.00000 0.00001 0.00001 2.06060 R4 2.79571 -0.00002 0.00000 -0.00004 -0.00004 2.79567 R5 2.06062 0.00000 0.00000 0.00001 0.00001 2.06063 R6 2.81000 -0.00002 0.00000 -0.00003 -0.00003 2.80997 R7 2.53483 0.00000 0.00000 0.00000 0.00000 2.53483 R8 2.81136 0.00000 0.00000 -0.00003 -0.00003 2.81133 R9 2.53219 0.00000 0.00000 0.00002 0.00002 2.53220 R10 2.63216 0.00002 0.00000 -0.00008 -0.00008 2.63209 R11 2.06308 -0.00001 0.00000 -0.00004 -0.00004 2.06304 R12 3.62378 -0.00003 0.00000 0.00053 0.00053 3.62432 R13 2.04928 0.00000 0.00000 0.00001 0.00001 2.04929 R14 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R15 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R16 2.04386 0.00000 0.00000 0.00000 0.00000 2.04385 R17 2.04208 0.00000 0.00000 -0.00001 -0.00001 2.04208 R18 2.78072 0.00004 0.00000 -0.00002 -0.00002 2.78070 R19 2.69532 -0.00002 0.00000 0.00001 0.00001 2.69533 A1 2.08931 0.00001 0.00000 0.00001 0.00001 2.08931 A2 2.10312 0.00000 0.00000 0.00003 0.00003 2.10314 A3 2.08358 -0.00001 0.00000 -0.00005 -0.00005 2.08353 A4 2.08787 0.00000 0.00000 0.00009 0.00009 2.08797 A5 2.10212 0.00000 0.00000 0.00004 0.00003 2.10216 A6 2.02899 0.00000 0.00000 0.00001 0.00001 2.02900 A7 2.01144 -0.00002 0.00000 -0.00003 -0.00003 2.01142 A8 2.11887 0.00001 0.00000 0.00000 0.00000 2.11887 A9 2.15275 0.00001 0.00000 0.00003 0.00003 2.15278 A10 2.01001 0.00004 0.00000 0.00008 0.00008 2.01009 A11 2.16633 -0.00002 0.00000 -0.00004 -0.00004 2.16630 A12 2.10677 -0.00002 0.00000 -0.00004 -0.00004 2.10673 A13 2.08651 0.00000 0.00000 -0.00007 -0.00007 2.08644 A14 2.04573 -0.00003 0.00000 0.00004 0.00004 2.04577 A15 1.63265 0.00002 0.00000 -0.00023 -0.00023 1.63243 A16 2.11129 0.00003 0.00000 0.00013 0.00013 2.11142 A17 1.67313 -0.00005 0.00000 0.00025 0.00025 1.67338 A18 1.66864 0.00001 0.00000 -0.00036 -0.00036 1.66828 A19 2.05868 -0.00003 0.00000 0.00001 0.00001 2.05869 A20 2.10181 0.00001 0.00000 -0.00006 -0.00006 2.10175 A21 2.11119 0.00001 0.00000 -0.00001 -0.00001 2.11119 A22 2.15194 0.00000 0.00000 -0.00001 -0.00001 2.15193 A23 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A24 1.97238 0.00000 0.00000 0.00001 0.00001 1.97239 A25 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A26 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A27 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A28 2.09571 -0.00007 0.00000 0.00026 0.00026 2.09597 A29 2.28112 0.00002 0.00000 -0.00001 -0.00001 2.28112 D1 0.49183 0.00000 0.00000 -0.00026 -0.00026 0.49156 D2 -3.04099 0.00000 0.00000 0.00014 0.00014 -3.04085 D3 -2.77904 0.00000 0.00000 -0.00046 -0.00046 -2.77949 D4 -0.02866 0.00000 0.00000 -0.00006 -0.00006 -0.02872 D5 0.02238 0.00001 0.00000 0.00005 0.00005 0.02243 D6 3.00314 0.00000 0.00000 -0.00035 -0.00035 3.00279 D7 -2.99140 0.00001 0.00000 0.00024 0.00024 -2.99116 D8 -0.01063 0.00000 0.00000 -0.00017 -0.00017 -0.01080 D9 -0.47683 -0.00001 0.00000 0.00050 0.00050 -0.47633 D10 2.64884 0.00000 0.00000 0.00062 0.00062 2.64946 D11 3.04007 -0.00001 0.00000 0.00011 0.00011 3.04018 D12 -0.11744 0.00001 0.00000 0.00023 0.00023 -0.11722 D13 -0.01239 0.00001 0.00000 -0.00050 -0.00050 -0.01289 D14 3.11647 0.00002 0.00000 -0.00044 -0.00044 3.11603 D15 -3.13772 0.00000 0.00000 -0.00062 -0.00062 -3.13833 D16 -0.00886 0.00001 0.00000 -0.00056 -0.00056 -0.00941 D17 0.01997 -0.00001 0.00000 -0.00005 -0.00005 0.01992 D18 -3.13194 -0.00001 0.00000 -0.00009 -0.00009 -3.13203 D19 -3.13887 0.00001 0.00000 0.00008 0.00008 -3.13879 D20 -0.00759 0.00001 0.00000 0.00004 0.00004 -0.00755 D21 0.51171 0.00000 0.00000 0.00029 0.00029 0.51200 D22 -2.92563 0.00001 0.00000 0.00066 0.00066 -2.92497 D23 -1.21245 0.00004 0.00000 0.00014 0.00014 -1.21231 D24 -2.61762 -0.00001 0.00000 0.00023 0.00023 -2.61739 D25 0.22822 0.00001 0.00000 0.00061 0.00061 0.22883 D26 1.94140 0.00003 0.00000 0.00008 0.00008 1.94148 D27 -0.00603 0.00000 0.00000 -0.00007 -0.00007 -0.00610 D28 3.13343 0.00000 0.00000 -0.00005 -0.00005 3.13339 D29 3.12215 0.00000 0.00000 -0.00001 -0.00001 3.12215 D30 -0.02157 0.00000 0.00000 0.00002 0.00002 -0.02155 D31 -0.53191 0.00000 0.00000 -0.00003 -0.00003 -0.53194 D32 2.77142 0.00001 0.00000 0.00038 0.00038 2.77180 D33 2.91678 0.00000 0.00000 -0.00040 -0.00040 2.91638 D34 -0.06307 0.00001 0.00000 0.00001 0.00001 -0.06307 D35 1.16891 0.00000 0.00000 -0.00016 -0.00016 1.16875 D36 -1.81095 0.00001 0.00000 0.00025 0.00025 -1.81070 D37 0.97547 0.00008 0.00000 0.00208 0.00208 0.97755 D38 -1.12247 0.00009 0.00000 0.00216 0.00216 -1.12031 D39 3.03152 0.00006 0.00000 0.00204 0.00204 3.03357 D40 -1.84515 0.00010 0.00000 0.00106 0.00106 -1.84409 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.006008 0.001800 NO RMS Displacement 0.000910 0.001200 YES Predicted change in Energy=-2.778184D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.132024 -1.310929 1.573338 2 6 0 0.267322 0.064835 1.457778 3 6 0 -0.730915 0.835585 0.684406 4 6 0 -1.414667 0.080436 -0.398793 5 6 0 -0.980777 -1.333954 -0.555202 6 6 0 -0.518252 -2.037182 0.554548 7 1 0 -0.498766 2.667149 1.755798 8 1 0 0.626939 -1.849747 2.381891 9 1 0 0.848455 0.626322 2.189951 10 6 0 -0.997671 2.118666 0.970473 11 6 0 -2.367352 0.595185 -1.188085 12 1 0 -1.299482 -1.856913 -1.458959 13 1 0 -0.518646 -3.121539 0.567805 14 1 0 -2.728118 1.611100 -1.101272 15 1 0 -2.852734 0.039335 -1.977502 16 1 0 -1.723966 2.712792 0.436572 17 8 0 0.752923 -0.852903 -1.219457 18 16 0 1.627676 0.027473 -0.428888 19 8 0 1.973428 1.399559 -0.608292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387222 0.000000 3 C 2.478384 1.479405 0.000000 4 C 2.866610 2.505231 1.486972 0.000000 5 C 2.401987 2.750718 2.511167 1.487691 0.000000 6 C 1.410049 2.418972 2.883554 2.489323 1.392841 7 H 4.031909 2.729056 2.134572 3.488870 4.645631 8 H 1.090423 2.156138 3.454885 3.952969 3.387818 9 H 2.155557 1.090441 2.192001 3.481567 3.837270 10 C 3.660844 2.460873 1.341376 2.490613 3.774726 11 C 4.183970 3.771388 2.498387 1.339984 2.458598 12 H 3.397372 3.828229 3.488098 2.211457 1.091711 13 H 2.170893 3.400408 3.964528 3.462630 2.161057 14 H 4.885920 4.232297 2.789066 2.135782 3.467671 15 H 4.831196 4.640748 3.495980 2.135895 2.722697 16 H 4.574633 3.466953 2.138100 2.778991 4.232269 17 O 2.897415 2.871522 2.945753 2.498611 1.917905 18 S 2.834996 2.326256 2.730462 3.042952 2.945075 19 O 3.936626 2.993482 3.050018 3.641862 4.025201 6 7 8 9 10 6 C 0.000000 7 H 4.855318 0.000000 8 H 2.164666 4.696972 0.000000 9 H 3.411259 2.483640 2.493357 0.000000 10 C 4.204035 1.080035 4.514395 2.668783 0.000000 11 C 3.658592 4.055995 5.261957 4.664066 2.975969 12 H 2.167262 5.607400 4.296892 4.908628 4.668881 13 H 1.084437 5.909368 2.494139 4.306598 5.277438 14 H 4.575502 3.774666 5.946957 4.959215 2.746670 15 H 4.021567 5.136545 5.889063 5.604553 4.056529 16 H 4.902032 1.800987 5.488877 3.747672 1.079601 17 O 2.483042 4.775943 3.738888 3.717701 4.085413 18 S 3.136073 4.032678 3.525040 2.797163 3.636447 19 O 4.401347 3.647937 4.616516 3.113459 3.440501 11 12 13 14 15 11 C 0.000000 12 H 2.688215 0.000000 13 H 4.507205 2.513316 0.000000 14 H 1.081561 3.767765 5.483198 0.000000 15 H 1.080622 2.505440 4.681632 1.803816 0.000000 16 H 2.745490 4.965422 5.958979 2.141731 3.774816 17 O 3.440066 2.297338 3.155614 4.266489 3.790973 18 S 4.105962 3.630456 3.939082 4.683260 4.740508 19 O 4.452589 4.694697 5.294711 4.732052 5.197767 16 17 18 19 16 H 0.000000 17 O 4.646675 0.000000 18 S 4.381034 1.471481 0.000000 19 O 4.060424 2.633769 1.426306 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.217558 -1.282137 1.585921 2 6 0 0.270175 0.098040 1.456575 3 6 0 -0.776301 0.800522 0.681949 4 6 0 -1.419785 -0.004470 -0.389965 5 6 0 -0.903405 -1.392045 -0.535612 6 6 0 -0.393881 -2.055667 0.577939 7 1 0 -0.647688 2.653030 1.734600 8 1 0 0.748008 -1.782667 2.396548 9 1 0 0.820842 0.700193 2.179927 10 6 0 -1.117336 2.068223 0.957485 11 6 0 -2.405652 0.445025 -1.178366 12 1 0 -1.195332 -1.941825 -1.432470 13 1 0 -0.329717 -3.137950 0.601431 14 1 0 -2.825720 1.438512 -1.098988 15 1 0 -2.861384 -0.146372 -1.959584 16 1 0 -1.880554 2.612899 0.422356 17 8 0 0.795000 -0.815355 -1.214737 18 16 0 1.620115 0.123125 -0.437758 19 8 0 1.882684 1.511510 -0.632169 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955245 1.1016213 0.9364255 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 349.5558978604 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: "H:\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\extension\exo_TS_PM6_noeigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000495 -0.000259 -0.000247 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) = 0.953542804558E-02 A.U. after 12 cycles NFock= 11 Conv=0.66D-08 -V/T= 1.0003 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 -0.000004126 -0.000016177 -0.000005092 2 6 0.000000346 -0.000001498 0.000010815 3 6 0.000002963 -0.000004485 -0.000002813 4 6 0.000002658 0.000002556 -0.000005626 5 6 -0.000020396 0.000006078 0.000001393 6 6 0.000017427 0.000000205 0.000008457 7 1 0.000000582 0.000000116 -0.000000202 8 1 -0.000000874 -0.000000620 0.000000608 9 1 -0.000001328 0.000001075 0.000001266 10 6 0.000001773 0.000000472 -0.000001293 11 6 0.000000531 0.000000415 0.000000089 12 1 -0.000003432 -0.000004620 0.000002490 13 1 -0.000000898 -0.000000082 0.000002392 14 1 0.000000105 -0.000000034 -0.000000177 15 1 0.000000237 0.000000165 -0.000000122 16 1 -0.000000019 0.000000074 -0.000000101 17 8 0.000010225 -0.000008995 -0.000026108 18 16 -0.000024308 0.000019681 0.000028859 19 8 0.000018533 0.000005675 -0.000014833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028859 RMS 0.000009050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043506 RMS 0.000008247 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06358 -0.00077 0.00850 0.01075 0.01297 Eigenvalues --- 0.01680 0.01813 0.01926 0.01985 0.02134 Eigenvalues --- 0.02456 0.02891 0.04073 0.04415 0.04570 Eigenvalues --- 0.05087 0.06726 0.07860 0.08385 0.08541 Eigenvalues --- 0.08596 0.10199 0.10439 0.10682 0.10802 Eigenvalues --- 0.10909 0.13754 0.14654 0.14867 0.15733 Eigenvalues --- 0.17958 0.20105 0.26022 0.26395 0.26847 Eigenvalues --- 0.26903 0.27278 0.27933 0.28011 0.28066 Eigenvalues --- 0.31262 0.36937 0.37391 0.39281 0.45774 Eigenvalues --- 0.50320 0.57320 0.61338 0.73075 0.75633 Eigenvalues --- 0.77317 Eigenvectors required to have negative eigenvalues: R12 D9 D1 D31 R18 1 0.76633 0.20338 -0.19318 0.18628 -0.17710 D10 D3 D21 D32 R2 1 0.16620 -0.16394 -0.16141 0.14297 0.13912 RFO step: Lambda0=1.900653322D-09 Lambda=-7.65179180D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15306559 RMS(Int)= 0.00881386 Iteration 2 RMS(Cart)= 0.01604137 RMS(Int)= 0.00117633 Iteration 3 RMS(Cart)= 0.00013849 RMS(Int)= 0.00117404 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00117404 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62147 0.00000 0.00000 0.00167 0.00250 2.62397 R2 2.66461 -0.00001 0.00000 -0.00555 -0.00431 2.66030 R3 2.06060 0.00000 0.00000 0.00035 0.00035 2.06095 R4 2.79567 0.00001 0.00000 0.00258 0.00228 2.79795 R5 2.06063 0.00000 0.00000 0.00039 0.00039 2.06102 R6 2.80997 0.00001 0.00000 0.00179 0.00055 2.81052 R7 2.53483 0.00000 0.00000 0.00067 0.00067 2.53550 R8 2.81133 0.00000 0.00000 0.00104 0.00029 2.81162 R9 2.53220 0.00000 0.00000 -0.00176 -0.00176 2.53045 R10 2.63209 0.00002 0.00000 0.00375 0.00411 2.63620 R11 2.06304 0.00000 0.00000 -0.00024 -0.00024 2.06279 R12 3.62432 0.00001 0.00000 -0.03823 -0.03823 3.58608 R13 2.04929 0.00000 0.00000 -0.00020 -0.00020 2.04909 R14 2.04097 0.00000 0.00000 0.00062 0.00062 2.04159 R15 2.04015 0.00000 0.00000 0.00023 0.00023 2.04039 R16 2.04385 0.00000 0.00000 -0.00063 -0.00063 2.04322 R17 2.04208 0.00000 0.00000 -0.00030 -0.00030 2.04178 R18 2.78070 0.00002 0.00000 0.00370 0.00370 2.78439 R19 2.69533 0.00001 0.00000 -0.00101 -0.00101 2.69432 A1 2.08931 -0.00001 0.00000 0.00036 -0.00058 2.08873 A2 2.10314 0.00000 0.00000 -0.00214 -0.00168 2.10146 A3 2.08353 0.00000 0.00000 0.00144 0.00196 2.08548 A4 2.08797 0.00000 0.00000 0.01376 0.01109 2.09905 A5 2.10216 0.00000 0.00000 -0.00311 -0.00197 2.10019 A6 2.02900 0.00000 0.00000 -0.00347 -0.00219 2.02682 A7 2.01142 0.00001 0.00000 0.00227 -0.00294 2.00847 A8 2.11887 0.00000 0.00000 0.00186 0.00436 2.12323 A9 2.15278 0.00000 0.00000 -0.00382 -0.00132 2.15147 A10 2.01009 -0.00001 0.00000 -0.00634 -0.01206 1.99803 A11 2.16630 0.00000 0.00000 0.00428 0.00683 2.17312 A12 2.10673 0.00001 0.00000 0.00165 0.00420 2.11093 A13 2.08644 0.00000 0.00000 -0.02244 -0.02530 2.06114 A14 2.04577 0.00001 0.00000 0.01556 0.01670 2.06247 A15 1.63243 -0.00002 0.00000 0.00900 0.00950 1.64192 A16 2.11142 -0.00001 0.00000 -0.00213 -0.00089 2.11052 A17 1.67338 0.00001 0.00000 0.04745 0.04781 1.72119 A18 1.66828 0.00000 0.00000 -0.02719 -0.02735 1.64092 A19 2.05869 0.00001 0.00000 -0.00036 -0.00176 2.05694 A20 2.10175 -0.00001 0.00000 0.00015 0.00089 2.10264 A21 2.11119 0.00000 0.00000 0.00007 0.00075 2.11194 A22 2.15193 0.00000 0.00000 0.00034 0.00034 2.15227 A23 2.15883 0.00000 0.00000 -0.00001 -0.00001 2.15882 A24 1.97239 0.00000 0.00000 -0.00036 -0.00036 1.97202 A25 2.15400 0.00000 0.00000 0.00061 0.00061 2.15461 A26 2.15561 0.00000 0.00000 -0.00015 -0.00015 2.15546 A27 1.97357 0.00000 0.00000 -0.00045 -0.00045 1.97312 A28 2.09597 -0.00001 0.00000 0.00635 0.00635 2.10231 A29 2.28112 0.00000 0.00000 0.00820 0.00820 2.28932 D1 0.49156 0.00000 0.00000 -0.01524 -0.01594 0.47562 D2 -3.04085 0.00000 0.00000 0.00497 0.00452 -3.03633 D3 -2.77949 0.00000 0.00000 -0.01817 -0.01851 -2.79800 D4 -0.02872 0.00000 0.00000 0.00204 0.00195 -0.02677 D5 0.02243 -0.00001 0.00000 -0.03483 -0.03481 -0.01238 D6 3.00279 0.00000 0.00000 -0.03583 -0.03551 2.96728 D7 -2.99116 0.00000 0.00000 -0.03167 -0.03200 -3.02315 D8 -0.01080 0.00000 0.00000 -0.03266 -0.03270 -0.04350 D9 -0.47633 0.00001 0.00000 0.14265 0.14275 -0.33357 D10 2.64946 0.00000 0.00000 0.16390 0.16415 2.81361 D11 3.04018 0.00000 0.00000 0.12339 0.12323 -3.11977 D12 -0.11722 0.00000 0.00000 0.14464 0.14463 0.02741 D13 -0.01289 0.00000 0.00000 -0.20651 -0.20618 -0.21907 D14 3.11603 -0.00001 0.00000 -0.24366 -0.24353 2.87250 D15 -3.13833 0.00000 0.00000 -0.22829 -0.22802 2.91683 D16 -0.00941 0.00000 0.00000 -0.26543 -0.26537 -0.27479 D17 0.01992 0.00000 0.00000 -0.01899 -0.01904 0.00087 D18 -3.13203 0.00000 0.00000 -0.02270 -0.02275 3.12840 D19 -3.13879 0.00000 0.00000 0.00408 0.00413 -3.13466 D20 -0.00755 0.00000 0.00000 0.00037 0.00042 -0.00713 D21 0.51200 0.00000 0.00000 0.16365 0.16312 0.67512 D22 -2.92497 0.00000 0.00000 0.13070 0.13053 -2.79444 D23 -1.21231 -0.00001 0.00000 0.10677 0.10679 -1.10552 D24 -2.61739 0.00000 0.00000 0.19939 0.19897 -2.41842 D25 0.22883 0.00000 0.00000 0.16644 0.16639 0.39521 D26 1.94148 -0.00001 0.00000 0.14251 0.14265 2.08413 D27 -0.00610 0.00000 0.00000 0.00221 0.00250 -0.00360 D28 3.13339 0.00000 0.00000 0.00526 0.00555 3.13894 D29 3.12215 0.00000 0.00000 -0.03694 -0.03724 3.08491 D30 -0.02155 0.00000 0.00000 -0.03390 -0.03419 -0.05574 D31 -0.53194 0.00000 0.00000 -0.03809 -0.03709 -0.56903 D32 2.77180 0.00000 0.00000 -0.03709 -0.03639 2.73541 D33 2.91638 0.00000 0.00000 -0.00673 -0.00644 2.90994 D34 -0.06307 0.00000 0.00000 -0.00573 -0.00574 -0.06881 D35 1.16875 -0.00001 0.00000 -0.00385 -0.00388 1.16487 D36 -1.81070 -0.00001 0.00000 -0.00286 -0.00318 -1.81388 D37 0.97755 -0.00002 0.00000 0.11787 0.11692 1.09446 D38 -1.12031 -0.00002 0.00000 0.13300 0.13383 -0.98648 D39 3.03357 -0.00001 0.00000 0.13161 0.13174 -3.11788 D40 -1.84409 -0.00004 0.00000 -0.21289 -0.21289 -2.05698 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.457875 0.001800 NO RMS Displacement 0.162695 0.001200 NO Predicted change in Energy=-2.187767D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.065637 -1.332876 1.565371 2 6 0 0.199932 0.047112 1.490129 3 6 0 -0.722721 0.841883 0.647952 4 6 0 -1.447108 0.069011 -0.396020 5 6 0 -0.920799 -1.303994 -0.623026 6 6 0 -0.499987 -2.037969 0.486146 7 1 0 -0.345155 2.726369 1.578520 8 1 0 0.504515 -1.885639 2.396793 9 1 0 0.724340 0.593088 2.275251 10 6 0 -0.875608 2.163135 0.824480 11 6 0 -2.523786 0.511886 -1.057605 12 1 0 -1.163995 -1.799995 -1.564510 13 1 0 -0.465461 -3.121401 0.458602 14 1 0 -2.970416 1.481794 -0.887748 15 1 0 -3.036307 -0.063037 -1.815358 16 1 0 -1.529575 2.776114 0.222492 17 8 0 0.774833 -0.700681 -1.224701 18 16 0 1.658654 0.061389 -0.325186 19 8 0 2.170425 1.389081 -0.415472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388547 0.000000 3 C 2.488523 1.480612 0.000000 4 C 2.846180 2.504153 1.487261 0.000000 5 C 2.400620 2.747172 2.501881 1.487843 0.000000 6 C 1.407769 2.417733 2.892981 2.472776 1.395014 7 H 4.079999 2.735571 2.135369 3.489220 4.628390 8 H 1.090606 2.156464 3.464669 3.928014 3.389563 9 H 2.155726 1.090646 2.191801 3.482174 3.834764 10 C 3.695532 2.465244 1.341731 2.490299 3.757433 11 C 4.121682 3.758404 2.502329 1.339054 2.460862 12 H 3.395048 3.821376 3.474079 2.222319 1.091582 13 H 2.169291 3.397980 3.976136 3.445684 2.163382 14 H 4.812253 4.214702 2.796424 2.134998 3.468663 15 H 4.760660 4.627269 3.498493 2.134833 2.727087 16 H 4.607801 3.470670 2.138523 2.778086 4.211032 17 O 2.947394 2.874023 2.851141 2.493223 1.897674 18 S 2.838289 2.328828 2.688330 3.106579 2.933694 19 O 3.970255 3.052055 3.130590 3.850910 4.105046 6 7 8 9 10 6 C 0.000000 7 H 4.890416 0.000000 8 H 2.163978 4.760476 0.000000 9 H 3.409155 2.485990 2.491422 0.000000 10 C 4.231411 1.080365 4.557354 2.670135 0.000000 11 C 3.602872 4.074251 5.181852 4.654551 2.997559 12 H 2.168577 5.571095 4.299206 4.902695 4.636468 13 H 1.084332 5.955258 2.494903 4.302704 5.313041 14 H 4.514348 3.810962 5.848329 4.944247 2.790012 15 H 3.953504 5.151843 5.796681 5.595181 4.073476 16 H 4.930007 1.801149 5.531460 3.749608 1.079725 17 O 2.518036 4.566957 3.820002 3.731763 3.889028 18 S 3.118540 3.839461 3.540074 2.813879 3.487341 19 O 4.437194 3.477425 4.626866 3.156701 3.378603 11 12 13 14 15 11 C 0.000000 12 H 2.729611 0.000000 13 H 4.442562 2.515362 0.000000 14 H 1.081227 3.806744 5.410810 0.000000 15 H 1.080465 2.566223 4.597144 1.803138 0.000000 16 H 2.784570 4.926235 5.997397 2.232469 3.805766 17 O 3.518398 2.254555 3.198707 4.347830 3.908997 18 S 4.269917 3.601114 3.905937 4.874660 4.927348 19 O 4.818446 4.754877 5.296825 5.163321 5.583761 16 17 18 19 16 H 0.000000 17 O 4.415062 0.000000 18 S 4.223090 1.473438 0.000000 19 O 4.002607 2.640007 1.425773 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013391 -1.320241 1.563811 2 6 0 0.264594 0.035865 1.455353 3 6 0 -0.610918 0.914824 0.647192 4 6 0 -1.469367 0.211322 -0.342806 5 6 0 -1.107027 -1.213638 -0.570567 6 6 0 -0.708821 -1.974087 0.529076 7 1 0 0.016931 2.759418 1.520735 8 1 0 0.407364 -1.906241 2.381730 9 1 0 0.886171 0.532095 2.201615 10 6 0 -0.610839 2.247105 0.806151 11 6 0 -2.526008 0.759641 -0.955932 12 1 0 -1.452448 -1.692828 -1.488506 13 1 0 -0.792775 -3.055130 0.520477 14 1 0 -2.855753 1.774507 -0.781670 15 1 0 -3.137435 0.233713 -1.674931 16 1 0 -1.226314 2.919390 0.227332 17 8 0 0.608983 -0.806170 -1.270887 18 16 0 1.616787 -0.132654 -0.433196 19 8 0 2.263059 1.130268 -0.575277 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3554463 1.0732137 0.9044989 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 349.1210215666 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: "H:\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\extension\exo_TS_PM6_noeigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996346 -0.002175 -0.011554 0.084593 Ang= -9.80 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) = 0.105320789285E-01 A.U. after 17 cycles NFock= 16 Conv=0.97D-08 -V/T= 1.0003 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 0.000551660 0.001549774 0.000494387 2 6 -0.000242912 0.000766675 -0.000792057 3 6 -0.000122309 0.000198398 0.001310207 4 6 -0.000518462 0.000826461 0.000130447 5 6 -0.000187777 -0.000333377 -0.000855106 6 6 0.001396892 -0.000763571 -0.001289250 7 1 -0.000085144 -0.000013817 0.000020656 8 1 -0.000045578 0.000091638 -0.000037484 9 1 0.000054918 -0.000210766 -0.000277948 10 6 -0.000546911 -0.000465256 0.000012994 11 6 0.000811982 0.000463559 -0.000199754 12 1 -0.001096609 0.000629443 -0.000071504 13 1 -0.000246378 0.000079169 0.000011069 14 1 0.000141341 0.000030999 -0.000000980 15 1 -0.000019831 -0.000061124 0.000042063 16 1 -0.000037583 -0.000130651 0.000058451 17 8 0.000275211 -0.002617610 0.002298234 18 16 0.001929374 0.001050000 -0.002238686 19 8 -0.002011886 -0.001089945 0.001384263 ------------------------------------------------------------------- Cartesian Forces: Max 0.002617610 RMS 0.000883878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003894960 RMS 0.000837355 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06353 0.00195 0.00988 0.01095 0.01306 Eigenvalues --- 0.01680 0.01813 0.01926 0.01987 0.02131 Eigenvalues --- 0.02457 0.02890 0.04075 0.04415 0.04571 Eigenvalues --- 0.05099 0.06726 0.07847 0.08398 0.08542 Eigenvalues --- 0.08595 0.10201 0.10447 0.10682 0.10803 Eigenvalues --- 0.10915 0.13723 0.14632 0.14844 0.15687 Eigenvalues --- 0.17935 0.20192 0.26011 0.26397 0.26847 Eigenvalues --- 0.26902 0.27262 0.27933 0.28011 0.28068 Eigenvalues --- 0.31257 0.36939 0.37376 0.39220 0.45768 Eigenvalues --- 0.50318 0.57269 0.61378 0.73079 0.75622 Eigenvalues --- 0.77332 Eigenvectors required to have negative eigenvalues: R12 D9 D1 D31 R18 1 -0.76714 -0.19839 0.19464 -0.18515 0.17720 D21 D3 D10 D32 R2 1 0.16642 0.16514 -0.16062 -0.14182 -0.13961 RFO step: Lambda0=1.431010196D-05 Lambda=-1.54454355D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09473619 RMS(Int)= 0.00255582 Iteration 2 RMS(Cart)= 0.00383481 RMS(Int)= 0.00041870 Iteration 3 RMS(Cart)= 0.00000880 RMS(Int)= 0.00041868 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041868 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62397 -0.00009 0.00000 -0.00308 -0.00272 2.62125 R2 2.66030 0.00156 0.00000 0.00398 0.00442 2.66472 R3 2.06095 -0.00009 0.00000 -0.00023 -0.00023 2.06072 R4 2.79795 -0.00108 0.00000 -0.00293 -0.00298 2.79497 R5 2.06102 -0.00028 0.00000 -0.00049 -0.00049 2.06053 R6 2.81052 -0.00030 0.00000 -0.00002 -0.00046 2.81006 R7 2.53550 -0.00051 0.00000 -0.00048 -0.00048 2.53502 R8 2.81162 0.00138 0.00000 0.00123 0.00091 2.81252 R9 2.53045 -0.00053 0.00000 0.00094 0.00094 2.53139 R10 2.63620 -0.00039 0.00000 -0.00336 -0.00329 2.63290 R11 2.06279 0.00002 0.00000 -0.00002 -0.00002 2.06277 R12 3.58608 -0.00113 0.00000 0.02866 0.02866 3.61475 R13 2.04909 -0.00009 0.00000 -0.00027 -0.00027 2.04882 R14 2.04159 -0.00003 0.00000 -0.00041 -0.00041 2.04119 R15 2.04039 -0.00008 0.00000 -0.00020 -0.00020 2.04019 R16 2.04322 -0.00003 0.00000 0.00046 0.00046 2.04368 R17 2.04178 0.00001 0.00000 0.00018 0.00018 2.04197 R18 2.78439 -0.00059 0.00000 -0.00341 -0.00341 2.78098 R19 2.69432 -0.00182 0.00000 -0.00041 -0.00041 2.69391 A1 2.08873 0.00080 0.00000 0.00319 0.00287 2.09160 A2 2.10146 -0.00039 0.00000 0.00024 0.00039 2.10185 A3 2.08548 -0.00035 0.00000 -0.00288 -0.00272 2.08277 A4 2.09905 -0.00003 0.00000 -0.00305 -0.00383 2.09522 A5 2.10019 -0.00015 0.00000 -0.00023 0.00015 2.10034 A6 2.02682 0.00014 0.00000 0.00104 0.00143 2.02824 A7 2.00847 -0.00009 0.00000 0.00449 0.00274 2.01121 A8 2.12323 0.00060 0.00000 -0.00272 -0.00186 2.12137 A9 2.15147 -0.00052 0.00000 -0.00172 -0.00086 2.15060 A10 1.99803 0.00075 0.00000 0.01296 0.01092 2.00895 A11 2.17312 -0.00085 0.00000 -0.00732 -0.00637 2.16676 A12 2.11093 0.00010 0.00000 -0.00488 -0.00393 2.10701 A13 2.06114 -0.00019 0.00000 0.01792 0.01682 2.07796 A14 2.06247 -0.00083 0.00000 -0.01529 -0.01492 2.04754 A15 1.64192 0.00181 0.00000 0.00532 0.00567 1.64759 A16 2.11052 0.00111 0.00000 0.00354 0.00408 2.11461 A17 1.72119 -0.00278 0.00000 -0.04650 -0.04634 1.67485 A18 1.64092 0.00072 0.00000 0.02245 0.02246 1.66339 A19 2.05694 -0.00084 0.00000 0.00131 0.00072 2.05765 A20 2.10264 0.00062 0.00000 -0.00064 -0.00034 2.10230 A21 2.11194 0.00025 0.00000 -0.00002 0.00028 2.11221 A22 2.15227 0.00009 0.00000 -0.00013 -0.00013 2.15214 A23 2.15882 -0.00013 0.00000 -0.00022 -0.00022 2.15859 A24 1.97202 0.00004 0.00000 0.00038 0.00038 1.97240 A25 2.15461 -0.00011 0.00000 -0.00078 -0.00078 2.15383 A26 2.15546 0.00002 0.00000 0.00037 0.00037 2.15583 A27 1.97312 0.00010 0.00000 0.00041 0.00041 1.97353 A28 2.10231 -0.00191 0.00000 -0.00264 -0.00264 2.09967 A29 2.28932 0.00099 0.00000 -0.00212 -0.00212 2.28720 D1 0.47562 -0.00019 0.00000 0.00183 0.00165 0.47727 D2 -3.03633 -0.00027 0.00000 -0.00493 -0.00501 -3.04134 D3 -2.79800 0.00029 0.00000 0.00642 0.00631 -2.79169 D4 -0.02677 0.00021 0.00000 -0.00034 -0.00035 -0.02711 D5 -0.01238 0.00058 0.00000 0.01990 0.01987 0.00749 D6 2.96728 0.00079 0.00000 0.02445 0.02450 2.99177 D7 -3.02315 0.00011 0.00000 0.01512 0.01503 -3.00813 D8 -0.04350 0.00031 0.00000 0.01967 0.01965 -0.02385 D9 -0.33357 -0.00050 0.00000 -0.07470 -0.07456 -0.40813 D10 2.81361 -0.00021 0.00000 -0.08329 -0.08318 2.73043 D11 -3.11977 -0.00036 0.00000 -0.06800 -0.06796 3.09545 D12 0.02741 -0.00007 0.00000 -0.07659 -0.07659 -0.04918 D13 -0.21907 0.00109 0.00000 0.11881 0.11886 -0.10021 D14 2.87250 0.00113 0.00000 0.13599 0.13599 3.00849 D15 2.91683 0.00079 0.00000 0.12756 0.12764 3.04447 D16 -0.27479 0.00083 0.00000 0.14474 0.14477 -0.13001 D17 0.00087 -0.00023 0.00000 0.00798 0.00798 0.00885 D18 3.12840 -0.00008 0.00000 0.01080 0.01080 3.13921 D19 -3.13466 0.00009 0.00000 -0.00136 -0.00136 -3.13602 D20 -0.00713 0.00023 0.00000 0.00147 0.00147 -0.00566 D21 0.67512 -0.00082 0.00000 -0.10158 -0.10172 0.57339 D22 -2.79444 -0.00031 0.00000 -0.08096 -0.08102 -2.87546 D23 -1.10552 0.00140 0.00000 -0.05448 -0.05452 -1.16004 D24 -2.41842 -0.00082 0.00000 -0.11798 -0.11812 -2.53654 D25 0.39521 -0.00031 0.00000 -0.09737 -0.09742 0.29780 D26 2.08413 0.00139 0.00000 -0.07088 -0.07092 2.01321 D27 -0.00360 0.00005 0.00000 0.00123 0.00136 -0.00224 D28 3.13894 0.00003 0.00000 -0.00134 -0.00121 3.13773 D29 3.08491 0.00011 0.00000 0.01993 0.01980 3.10471 D30 -0.05574 0.00008 0.00000 0.01737 0.01723 -0.03851 D31 -0.56903 0.00038 0.00000 0.02956 0.02993 -0.53910 D32 2.73541 0.00014 0.00000 0.02505 0.02533 2.76075 D33 2.90994 0.00024 0.00000 0.01193 0.01198 2.92192 D34 -0.06881 0.00000 0.00000 0.00741 0.00738 -0.06142 D35 1.16487 0.00086 0.00000 0.01373 0.01363 1.17850 D36 -1.81388 0.00062 0.00000 0.00922 0.00903 -1.80485 D37 1.09446 0.00033 0.00000 -0.09642 -0.09691 0.99755 D38 -0.98648 0.00059 0.00000 -0.10818 -0.10784 -1.09433 D39 -3.11788 -0.00021 0.00000 -0.10854 -0.10838 3.05693 D40 -2.05698 0.00389 0.00000 0.18055 0.18055 -1.87644 Item Value Threshold Converged? Maximum Force 0.003895 0.000450 NO RMS Force 0.000837 0.000300 NO Maximum Displacement 0.277206 0.001800 NO RMS Displacement 0.094946 0.001200 NO Predicted change in Energy=-9.312295D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.108094 -1.320999 1.567411 2 6 0 0.237216 0.056977 1.474815 3 6 0 -0.726603 0.838701 0.670135 4 6 0 -1.426298 0.076238 -0.397712 5 6 0 -0.956601 -1.323506 -0.585347 6 6 0 -0.505727 -2.040075 0.521201 7 1 0 -0.431839 2.698039 1.676955 8 1 0 0.581110 -1.866329 2.384743 9 1 0 0.792096 0.610374 2.232972 10 6 0 -0.942899 2.141629 0.904977 11 6 0 -2.435110 0.563799 -1.131870 12 1 0 -1.251052 -1.831578 -1.505504 13 1 0 -0.489329 -3.124129 0.516033 14 1 0 -2.832669 1.562015 -1.009047 15 1 0 -2.934267 0.001675 -1.908062 16 1 0 -1.635914 2.745113 0.338304 17 8 0 0.777336 -0.813725 -1.211885 18 16 0 1.646141 0.036624 -0.382559 19 8 0 2.023734 1.404429 -0.519451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387107 0.000000 3 C 2.483169 1.479037 0.000000 4 C 2.858031 2.504797 1.487017 0.000000 5 C 2.401655 2.752308 2.510831 1.488323 0.000000 6 C 1.410107 2.420531 2.891076 2.484076 1.393272 7 H 4.056623 2.731977 2.134879 3.488127 4.643943 8 H 1.090486 2.155305 3.459362 3.942754 3.388310 9 H 2.154305 1.090386 2.191128 3.482395 3.839369 10 C 3.678750 2.462348 1.341476 2.489281 3.772057 11 C 4.160104 3.767360 2.498358 1.339554 2.458983 12 H 3.398643 3.829345 3.484084 2.213069 1.091571 13 H 2.171080 3.400966 3.972917 3.457628 2.161857 14 H 4.857776 4.225979 2.788969 2.135215 3.467764 15 H 4.804616 4.637372 3.495925 2.135576 2.723388 16 H 4.591899 3.467903 2.138075 2.776428 4.227086 17 O 2.903395 2.875450 2.921359 2.512153 1.912842 18 S 2.830391 2.331378 2.716874 3.072732 2.943695 19 O 3.930983 2.997394 3.049510 3.698869 4.040837 6 7 8 9 10 6 C 0.000000 7 H 4.877597 0.000000 8 H 2.164299 4.728687 0.000000 9 H 3.411654 2.483046 2.490302 0.000000 10 C 4.221973 1.080149 4.536082 2.668055 0.000000 11 C 3.638038 4.056794 5.231603 4.662531 2.977414 12 H 2.169450 5.596122 4.300238 4.910579 4.657441 13 H 1.084190 5.937060 2.493988 4.305397 5.299549 14 H 4.553171 3.777452 5.909758 4.955323 2.751486 15 H 3.995981 5.136620 5.854527 5.603968 4.056864 16 H 4.920244 1.801110 5.510763 3.747281 1.079621 17 O 2.480680 4.705314 3.752628 3.727643 4.021745 18 S 3.124100 3.955089 3.523277 2.810620 3.576580 19 O 4.398379 3.539416 4.605796 3.118219 3.372443 11 12 13 14 15 11 C 0.000000 12 H 2.698041 0.000000 13 H 4.483577 2.517444 0.000000 14 H 1.081469 3.776832 5.456836 0.000000 15 H 1.080562 2.521127 4.650227 1.803666 0.000000 16 H 2.749229 4.949126 5.982830 2.155759 3.776021 17 O 3.496252 2.288360 3.150890 4.326363 3.863357 18 S 4.182821 3.625591 3.918936 4.772740 4.827889 19 O 4.578538 4.708319 5.281623 4.883563 5.336453 16 17 18 19 16 H 0.000000 17 O 4.570798 0.000000 18 S 4.315952 1.471631 0.000000 19 O 3.990765 2.636888 1.425554 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.145700 -1.288397 1.581399 2 6 0 0.278557 0.086503 1.454650 3 6 0 -0.707546 0.856194 0.665521 4 6 0 -1.446133 0.074898 -0.361751 5 6 0 -0.989929 -1.331226 -0.534366 6 6 0 -0.506126 -2.026339 0.571960 7 1 0 -0.370209 2.735088 1.621380 8 1 0 0.642880 -1.818675 2.394281 9 1 0 0.861078 0.652935 2.181814 10 6 0 -0.909408 2.165096 0.879022 11 6 0 -2.476332 0.552276 -1.072531 12 1 0 -1.317323 -1.857325 -1.433010 13 1 0 -0.495324 -3.110329 0.589815 14 1 0 -2.864598 1.555164 -0.958337 15 1 0 -3.003803 -0.023587 -1.819370 16 1 0 -1.617845 2.760174 0.322621 17 8 0 0.724760 -0.844986 -1.228900 18 16 0 1.624877 0.018065 -0.447471 19 8 0 2.004542 1.380421 -0.626485 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3162458 1.0969931 0.9232474 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 349.4932334686 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: "H:\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\extension\exo_TS_PM6_noeigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998603 0.005673 0.003056 -0.052443 Ang= 6.06 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) = 0.964224582145E-02 A.U. after 17 cycles NFock= 16 Conv=0.51D-08 -V/T= 1.0003 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 -0.000263259 0.000022974 0.000274420 2 6 -0.000076375 -0.000254887 -0.000273184 3 6 0.000111810 -0.000212335 -0.000083371 4 6 0.000127881 -0.000213878 0.000281975 5 6 0.000035115 0.000110843 0.000129355 6 6 -0.000218737 0.000137564 0.000052216 7 1 0.000020713 0.000006105 -0.000005606 8 1 0.000085038 -0.000012994 -0.000023435 9 1 0.000159058 0.000053032 -0.000123305 10 6 -0.000292986 0.000008904 0.000345855 11 6 0.000207581 0.000121691 -0.000415426 12 1 -0.000040869 0.000003243 0.000049838 13 1 0.000019072 -0.000025346 -0.000020103 14 1 -0.000018210 -0.000005059 -0.000015648 15 1 -0.000010561 0.000004455 0.000004187 16 1 0.000001039 0.000024086 0.000002329 17 8 0.000054473 0.000097592 0.000275960 18 16 0.000080294 -0.000093396 -0.000380003 19 8 0.000018920 0.000227406 -0.000076055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000415426 RMS 0.000156565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001128848 RMS 0.000190260 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05295 0.00179 0.01042 0.01147 0.01317 Eigenvalues --- 0.01679 0.01813 0.01926 0.01991 0.02135 Eigenvalues --- 0.02471 0.02892 0.04071 0.04415 0.04570 Eigenvalues --- 0.05103 0.06736 0.07858 0.08411 0.08542 Eigenvalues --- 0.08596 0.10202 0.10445 0.10682 0.10803 Eigenvalues --- 0.10914 0.13750 0.14670 0.14862 0.15739 Eigenvalues --- 0.17978 0.20345 0.26021 0.26399 0.26847 Eigenvalues --- 0.26903 0.27276 0.27933 0.28015 0.28069 Eigenvalues --- 0.31258 0.36970 0.37417 0.39299 0.45789 Eigenvalues --- 0.50320 0.57325 0.61476 0.73111 0.75633 Eigenvalues --- 0.77346 Eigenvectors required to have negative eigenvalues: R12 D9 D1 D31 R18 1 0.77521 0.20138 -0.19538 0.18489 -0.17439 D21 D3 D10 D32 R2 1 -0.16347 -0.16329 0.16288 0.13986 0.13835 RFO step: Lambda0=5.423580245D-07 Lambda=-2.54485152D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07858518 RMS(Int)= 0.00124306 Iteration 2 RMS(Cart)= 0.00219678 RMS(Int)= 0.00026621 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00026621 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62125 -0.00019 0.00000 -0.00059 -0.00049 2.62077 R2 2.66472 -0.00018 0.00000 0.00006 0.00032 2.66503 R3 2.06072 0.00003 0.00000 -0.00013 -0.00013 2.06059 R4 2.79497 -0.00008 0.00000 0.00066 0.00052 2.79550 R5 2.06053 0.00002 0.00000 0.00020 0.00020 2.06073 R6 2.81006 -0.00005 0.00000 0.00003 -0.00022 2.80983 R7 2.53502 0.00014 0.00000 0.00003 0.00003 2.53505 R8 2.81252 -0.00027 0.00000 -0.00180 -0.00189 2.81064 R9 2.53139 0.00014 0.00000 0.00109 0.00109 2.53248 R10 2.63290 -0.00005 0.00000 -0.00169 -0.00155 2.63135 R11 2.06277 -0.00003 0.00000 0.00021 0.00021 2.06298 R12 3.61475 0.00026 0.00000 0.01339 0.01339 3.62814 R13 2.04882 0.00003 0.00000 0.00072 0.00072 2.04954 R14 2.04119 0.00001 0.00000 -0.00022 -0.00022 2.04096 R15 2.04019 0.00001 0.00000 -0.00006 -0.00006 2.04013 R16 2.04368 0.00000 0.00000 0.00008 0.00008 2.04376 R17 2.04197 0.00000 0.00000 0.00010 0.00010 2.04206 R18 2.78098 -0.00012 0.00000 -0.00180 -0.00180 2.77918 R19 2.69391 0.00023 0.00000 0.00171 0.00171 2.69562 A1 2.09160 -0.00016 0.00000 -0.00355 -0.00384 2.08776 A2 2.10185 0.00007 0.00000 0.00199 0.00212 2.10397 A3 2.08277 0.00008 0.00000 0.00105 0.00121 2.08397 A4 2.09522 0.00006 0.00000 -0.00803 -0.00877 2.08645 A5 2.10034 -0.00003 0.00000 0.00224 0.00251 2.10285 A6 2.02824 -0.00004 0.00000 0.00077 0.00112 2.02937 A7 2.01121 0.00001 0.00000 0.00131 0.00005 2.01126 A8 2.12137 -0.00012 0.00000 -0.00394 -0.00336 2.11801 A9 2.15060 0.00011 0.00000 0.00258 0.00315 2.15376 A10 2.00895 -0.00010 0.00000 0.00142 0.00017 2.00912 A11 2.16676 0.00017 0.00000 0.00013 0.00065 2.16741 A12 2.10701 -0.00007 0.00000 -0.00093 -0.00041 2.10660 A13 2.07796 0.00002 0.00000 0.00905 0.00855 2.08650 A14 2.04754 0.00008 0.00000 -0.00054 -0.00034 2.04721 A15 1.64759 -0.00022 0.00000 -0.02141 -0.02142 1.62617 A16 2.11461 -0.00012 0.00000 -0.00433 -0.00414 2.11046 A17 1.67485 0.00052 0.00000 0.00613 0.00624 1.68109 A18 1.66339 -0.00023 0.00000 0.00139 0.00135 1.66474 A19 2.05765 0.00010 0.00000 0.00139 0.00115 2.05880 A20 2.10230 -0.00004 0.00000 -0.00090 -0.00078 2.10152 A21 2.11221 -0.00007 0.00000 -0.00142 -0.00130 2.11091 A22 2.15214 -0.00002 0.00000 -0.00037 -0.00037 2.15177 A23 2.15859 0.00003 0.00000 0.00048 0.00048 2.15907 A24 1.97240 -0.00001 0.00000 -0.00011 -0.00011 1.97230 A25 2.15383 0.00003 0.00000 0.00050 0.00050 2.15433 A26 2.15583 0.00000 0.00000 -0.00037 -0.00037 2.15546 A27 1.97353 -0.00002 0.00000 -0.00013 -0.00013 1.97340 A28 2.09967 0.00113 0.00000 -0.00116 -0.00116 2.09851 A29 2.28720 -0.00018 0.00000 -0.00725 -0.00725 2.27995 D1 0.47727 0.00011 0.00000 0.01897 0.01872 0.49599 D2 -3.04134 0.00007 0.00000 0.00381 0.00364 -3.03770 D3 -2.79169 0.00001 0.00000 0.01436 0.01422 -2.77747 D4 -0.02711 -0.00003 0.00000 -0.00080 -0.00086 -0.02797 D5 0.00749 0.00000 0.00000 0.01885 0.01883 0.02632 D6 2.99177 -0.00006 0.00000 0.01213 0.01222 3.00399 D7 -3.00813 0.00010 0.00000 0.02335 0.02320 -2.98492 D8 -0.02385 0.00004 0.00000 0.01662 0.01659 -0.00725 D9 -0.40813 -0.00019 0.00000 -0.08085 -0.08085 -0.48898 D10 2.73043 -0.00025 0.00000 -0.09668 -0.09662 2.63381 D11 3.09545 -0.00015 0.00000 -0.06671 -0.06680 3.02865 D12 -0.04918 -0.00021 0.00000 -0.08253 -0.08257 -0.13175 D13 -0.10021 0.00009 0.00000 0.09895 0.09894 -0.00127 D14 3.00849 0.00010 0.00000 0.12071 0.12072 3.12922 D15 3.04447 0.00015 0.00000 0.11508 0.11509 -3.12362 D16 -0.13001 0.00017 0.00000 0.13684 0.13687 0.00686 D17 0.00885 0.00005 0.00000 0.01324 0.01324 0.02209 D18 3.13921 0.00003 0.00000 0.01374 0.01373 -3.13025 D19 -3.13602 -0.00002 0.00000 -0.00387 -0.00386 -3.13988 D20 -0.00566 -0.00004 0.00000 -0.00338 -0.00337 -0.00904 D21 0.57339 -0.00001 0.00000 -0.06527 -0.06533 0.50807 D22 -2.87546 -0.00012 0.00000 -0.05164 -0.05160 -2.92706 D23 -1.16004 -0.00048 0.00000 -0.06156 -0.06149 -1.22153 D24 -2.53654 -0.00002 0.00000 -0.08624 -0.08630 -2.62284 D25 0.29780 -0.00014 0.00000 -0.07261 -0.07258 0.22522 D26 2.01321 -0.00050 0.00000 -0.08253 -0.08246 1.93075 D27 -0.00224 -0.00001 0.00000 -0.00497 -0.00496 -0.00720 D28 3.13773 0.00000 0.00000 -0.00519 -0.00518 3.13255 D29 3.10471 0.00001 0.00000 0.01799 0.01798 3.12269 D30 -0.03851 0.00001 0.00000 0.01777 0.01777 -0.02074 D31 -0.53910 -0.00010 0.00000 0.00245 0.00264 -0.53646 D32 2.76075 -0.00004 0.00000 0.00917 0.00924 2.76998 D33 2.92192 -0.00001 0.00000 -0.01252 -0.01239 2.90953 D34 -0.06142 0.00005 0.00000 -0.00581 -0.00579 -0.06722 D35 1.17850 -0.00004 0.00000 -0.01713 -0.01703 1.16146 D36 -1.80485 0.00001 0.00000 -0.01042 -0.01044 -1.81528 D37 0.99755 -0.00025 0.00000 -0.01463 -0.01490 0.98265 D38 -1.09433 -0.00031 0.00000 -0.02121 -0.02096 -1.11529 D39 3.05693 -0.00023 0.00000 -0.01811 -0.01809 3.03884 D40 -1.87644 0.00001 0.00000 0.02383 0.02383 -1.85261 Item Value Threshold Converged? Maximum Force 0.001129 0.000450 NO RMS Force 0.000190 0.000300 YES Maximum Displacement 0.219485 0.001800 NO RMS Displacement 0.078660 0.001200 NO Predicted change in Energy=-1.422845D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.131932 -1.309711 1.576313 2 6 0 0.271029 0.064801 1.454989 3 6 0 -0.731439 0.834379 0.686109 4 6 0 -1.412955 0.080689 -0.399412 5 6 0 -0.983109 -1.335079 -0.550962 6 6 0 -0.524220 -2.036191 0.561145 7 1 0 -0.507944 2.660274 1.768973 8 1 0 0.629221 -1.847966 2.383773 9 1 0 0.858499 0.627621 2.181133 10 6 0 -1.005224 2.114090 0.981024 11 6 0 -2.358804 0.597526 -1.195781 12 1 0 -1.299918 -1.860556 -1.453888 13 1 0 -0.529499 -3.120618 0.577975 14 1 0 -2.716523 1.614838 -1.113447 15 1 0 -2.841320 0.041774 -1.987007 16 1 0 -1.735732 2.707661 0.452305 17 8 0 0.748231 -0.849053 -1.223545 18 16 0 1.627607 0.030295 -0.438467 19 8 0 1.977585 1.400499 -0.625122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386850 0.000000 3 C 2.476892 1.479313 0.000000 4 C 2.867643 2.504966 1.486899 0.000000 5 C 2.401927 2.748884 2.510026 1.487324 0.000000 6 C 1.410274 2.417757 2.880752 2.488715 1.392451 7 H 4.025834 2.727978 2.134581 3.489297 4.644429 8 H 1.090415 2.156298 3.453756 3.954277 3.387525 9 H 2.155681 1.090491 2.192201 3.481070 3.835107 10 C 3.656489 2.460294 1.341489 2.491298 3.774154 11 C 4.186385 3.771790 2.499185 1.340132 2.458310 12 H 3.396430 3.825760 3.487898 2.212041 1.091682 13 H 2.171072 3.399544 3.961626 3.461813 2.160651 14 H 4.888915 4.233785 2.790712 2.136059 3.467437 15 H 4.833631 4.640538 3.496481 2.135931 2.722297 16 H 4.570650 3.466579 2.138330 2.780394 4.232817 17 O 2.903659 2.870087 2.944511 2.492858 1.919929 18 S 2.844643 2.329521 2.734286 3.041230 2.948345 19 O 3.949428 3.003877 3.062454 3.645354 4.031698 6 7 8 9 10 6 C 0.000000 7 H 4.849319 0.000000 8 H 2.165138 4.689920 0.000000 9 H 3.410596 2.483691 2.494426 0.000000 10 C 4.199107 1.080031 4.509657 2.668954 0.000000 11 C 3.659092 4.058371 5.265161 4.664278 2.978359 12 H 2.166313 5.608204 4.295273 4.905421 4.670487 13 H 1.084571 5.902343 2.494630 4.306501 5.271711 14 H 4.576075 3.778769 5.951097 4.960809 2.750382 15 H 4.022434 5.138928 5.892325 5.604041 4.058935 16 H 4.897320 1.800922 5.484278 3.747726 1.079589 17 O 2.492700 4.780012 3.744961 3.712756 4.088392 18 S 3.146418 4.043533 3.534074 2.794750 3.645402 19 O 4.413286 3.673769 4.628613 3.118454 3.462090 11 12 13 14 15 11 C 0.000000 12 H 2.688870 0.000000 13 H 4.507457 2.511926 0.000000 14 H 1.081511 3.768425 5.483478 0.000000 15 H 1.080612 2.505792 4.682348 1.803667 0.000000 16 H 2.749014 4.969116 5.953120 2.146577 3.778827 17 O 3.427394 2.295890 3.168293 4.252928 3.776417 18 S 4.097163 3.629986 3.951521 4.673097 4.729632 19 O 4.446873 4.697165 5.307863 4.724304 5.188710 16 17 18 19 16 H 0.000000 17 O 4.650674 0.000000 18 S 4.390195 1.470681 0.000000 19 O 4.081451 2.632471 1.426458 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.194199 -1.294109 1.584234 2 6 0 0.262610 0.085388 1.459094 3 6 0 -0.775942 0.800016 0.685089 4 6 0 -1.414520 0.009034 -0.400008 5 6 0 -0.911822 -1.383124 -0.546035 6 6 0 -0.420658 -2.056405 0.569478 7 1 0 -0.650037 2.638149 1.762980 8 1 0 0.716207 -1.803657 2.394712 9 1 0 0.818159 0.679858 2.185140 10 6 0 -1.116193 2.064762 0.975329 11 6 0 -2.383419 0.474098 -1.200573 12 1 0 -1.198479 -1.926862 -1.448225 13 1 0 -0.370078 -3.139608 0.589610 14 1 0 -2.793343 1.471849 -1.122342 15 1 0 -2.834328 -0.108094 -1.991431 16 1 0 -1.874777 2.618339 0.442774 17 8 0 0.794123 -0.810440 -1.215300 18 16 0 1.624698 0.115358 -0.430479 19 8 0 1.904123 1.501234 -0.620351 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2930384 1.0984471 0.9368871 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 349.4518479836 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: "H:\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\extension\exo_TS_PM6_noeigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999507 -0.006869 0.011661 -0.028319 Ang= -3.60 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) = 0.955260442453E-02 A.U. after 15 cycles NFock= 14 Conv=0.62D-08 -V/T= 1.0003 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 0.000354545 0.000236379 -0.000236765 2 6 0.000082141 0.000286650 0.000462816 3 6 -0.000040119 0.000341736 0.000014782 4 6 -0.000211553 0.000212731 -0.000171238 5 6 -0.000530888 -0.000250242 0.000137845 6 6 0.000418285 -0.000188162 -0.000506477 7 1 -0.000020055 -0.000007712 0.000000420 8 1 -0.000070908 0.000011039 -0.000001462 9 1 -0.000098886 -0.000035870 0.000056561 10 6 0.000088984 -0.000120684 -0.000209987 11 6 0.000081323 0.000025182 0.000201572 12 1 -0.000155290 0.000058312 -0.000020999 13 1 0.000023183 0.000042950 0.000019435 14 1 0.000043193 0.000011632 0.000008700 15 1 0.000001430 -0.000014494 0.000008212 16 1 -0.000015478 -0.000043916 0.000008700 17 8 0.000410171 -0.000406108 -0.000054494 18 16 -0.000186669 0.000187330 0.000025436 19 8 -0.000173408 -0.000346755 0.000256944 ------------------------------------------------------------------- Cartesian Forces: Max 0.000530888 RMS 0.000205270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001635726 RMS 0.000277236 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06158 0.00222 0.01054 0.01195 0.01399 Eigenvalues --- 0.01678 0.01812 0.01927 0.01986 0.02145 Eigenvalues --- 0.02453 0.02888 0.04068 0.04417 0.04570 Eigenvalues --- 0.05100 0.06735 0.07870 0.08436 0.08544 Eigenvalues --- 0.08596 0.10202 0.10439 0.10682 0.10803 Eigenvalues --- 0.10910 0.13759 0.14701 0.14867 0.15759 Eigenvalues --- 0.17992 0.20580 0.26024 0.26403 0.26847 Eigenvalues --- 0.26903 0.27279 0.27933 0.28016 0.28073 Eigenvalues --- 0.31340 0.36975 0.37441 0.39337 0.45790 Eigenvalues --- 0.50330 0.57328 0.61610 0.73206 0.75638 Eigenvalues --- 0.77372 Eigenvectors required to have negative eigenvalues: R12 D9 D1 D31 R18 1 0.76961 0.20031 -0.19236 0.18947 -0.17706 D21 D10 D3 D32 R2 1 -0.16622 0.16475 -0.16152 0.14307 0.14008 RFO step: Lambda0=1.453360478D-07 Lambda=-3.45661409D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01074777 RMS(Int)= 0.00002397 Iteration 2 RMS(Cart)= 0.00004624 RMS(Int)= 0.00000600 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000600 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62077 0.00016 0.00000 0.00073 0.00073 2.62150 R2 2.66503 0.00047 0.00000 -0.00038 -0.00037 2.66466 R3 2.06059 -0.00004 0.00000 0.00002 0.00002 2.06061 R4 2.79550 0.00009 0.00000 0.00021 0.00020 2.79570 R5 2.06073 -0.00003 0.00000 -0.00010 -0.00010 2.06063 R6 2.80983 0.00007 0.00000 0.00011 0.00011 2.80994 R7 2.53505 -0.00022 0.00000 -0.00022 -0.00022 2.53483 R8 2.81064 0.00040 0.00000 0.00072 0.00072 2.81136 R9 2.53248 -0.00021 0.00000 -0.00029 -0.00029 2.53220 R10 2.63135 -0.00018 0.00000 0.00071 0.00071 2.63206 R11 2.06298 0.00003 0.00000 0.00006 0.00006 2.06304 R12 3.62814 -0.00018 0.00000 -0.00505 -0.00505 3.62309 R13 2.04954 -0.00004 0.00000 -0.00027 -0.00027 2.04927 R14 2.04096 -0.00001 0.00000 0.00001 0.00001 2.04098 R15 2.04013 -0.00002 0.00000 0.00002 0.00002 2.04015 R16 2.04376 0.00000 0.00000 0.00009 0.00009 2.04385 R17 2.04206 0.00000 0.00000 0.00002 0.00002 2.04208 R18 2.77918 -0.00016 0.00000 0.00133 0.00133 2.78052 R19 2.69562 -0.00041 0.00000 -0.00031 -0.00031 2.69531 A1 2.08776 0.00029 0.00000 0.00163 0.00162 2.08938 A2 2.10397 -0.00013 0.00000 -0.00087 -0.00087 2.10311 A3 2.08397 -0.00015 0.00000 -0.00051 -0.00050 2.08347 A4 2.08645 -0.00013 0.00000 0.00144 0.00143 2.08787 A5 2.10285 0.00008 0.00000 -0.00061 -0.00061 2.10224 A6 2.02937 0.00008 0.00000 -0.00036 -0.00035 2.02902 A7 2.01126 -0.00002 0.00000 0.00010 0.00007 2.01133 A8 2.11801 0.00019 0.00000 0.00088 0.00089 2.11890 A9 2.15376 -0.00017 0.00000 -0.00094 -0.00092 2.15283 A10 2.00912 0.00022 0.00000 0.00097 0.00095 2.01007 A11 2.16741 -0.00030 0.00000 -0.00107 -0.00106 2.16635 A12 2.10660 0.00008 0.00000 0.00008 0.00009 2.10669 A13 2.08650 -0.00001 0.00000 -0.00033 -0.00033 2.08617 A14 2.04721 -0.00016 0.00000 -0.00147 -0.00147 2.04573 A15 1.62617 0.00044 0.00000 0.00724 0.00724 1.63340 A16 2.11046 0.00024 0.00000 0.00120 0.00120 2.11166 A17 1.68109 -0.00094 0.00000 -0.00773 -0.00773 1.67335 A18 1.66474 0.00032 0.00000 0.00279 0.00279 1.66753 A19 2.05880 -0.00016 0.00000 -0.00030 -0.00031 2.05850 A20 2.10152 0.00007 0.00000 0.00026 0.00027 2.10179 A21 2.11091 0.00010 0.00000 0.00035 0.00036 2.11127 A22 2.15177 0.00003 0.00000 0.00013 0.00013 2.15190 A23 2.15907 -0.00005 0.00000 -0.00022 -0.00022 2.15885 A24 1.97230 0.00002 0.00000 0.00009 0.00009 1.97239 A25 2.15433 -0.00004 0.00000 -0.00030 -0.00030 2.15402 A26 2.15546 0.00000 0.00000 0.00016 0.00016 2.15561 A27 1.97340 0.00003 0.00000 0.00015 0.00015 1.97355 A28 2.09851 -0.00164 0.00000 -0.00254 -0.00254 2.09597 A29 2.27995 0.00033 0.00000 0.00142 0.00142 2.28137 D1 0.49599 -0.00023 0.00000 -0.00422 -0.00423 0.49176 D2 -3.03770 -0.00011 0.00000 -0.00293 -0.00293 -3.04063 D3 -2.77747 -0.00006 0.00000 -0.00206 -0.00206 -2.77954 D4 -0.02797 0.00006 0.00000 -0.00076 -0.00076 -0.02873 D5 0.02632 0.00007 0.00000 -0.00363 -0.00363 0.02270 D6 3.00399 0.00016 0.00000 -0.00142 -0.00142 3.00257 D7 -2.98492 -0.00010 0.00000 -0.00574 -0.00574 -2.99066 D8 -0.00725 -0.00001 0.00000 -0.00354 -0.00354 -0.01079 D9 -0.48898 0.00019 0.00000 0.01283 0.01283 -0.47615 D10 2.63381 0.00023 0.00000 0.01525 0.01525 2.64905 D11 3.02865 0.00007 0.00000 0.01167 0.01166 3.04032 D12 -0.13175 0.00012 0.00000 0.01408 0.01408 -0.11767 D13 -0.00127 0.00014 0.00000 -0.01250 -0.01250 -0.01377 D14 3.12922 0.00015 0.00000 -0.01448 -0.01448 3.11474 D15 -3.12362 0.00009 0.00000 -0.01499 -0.01499 -3.13861 D16 0.00686 0.00010 0.00000 -0.01697 -0.01697 -0.01011 D17 0.02209 -0.00004 0.00000 -0.00184 -0.00184 0.02025 D18 -3.13025 0.00000 0.00000 -0.00162 -0.00162 -3.13188 D19 -3.13988 0.00001 0.00000 0.00079 0.00079 -3.13909 D20 -0.00904 0.00005 0.00000 0.00101 0.00101 -0.00803 D21 0.50807 -0.00025 0.00000 0.00531 0.00531 0.51338 D22 -2.92706 0.00002 0.00000 0.00331 0.00332 -2.92374 D23 -1.22153 0.00059 0.00000 0.01010 0.01010 -1.21143 D24 -2.62284 -0.00025 0.00000 0.00723 0.00723 -2.61561 D25 0.22522 0.00001 0.00000 0.00523 0.00523 0.23045 D26 1.93075 0.00059 0.00000 0.01202 0.01202 1.94277 D27 -0.00720 0.00002 0.00000 0.00113 0.00113 -0.00608 D28 3.13255 0.00000 0.00000 0.00094 0.00094 3.13349 D29 3.12269 0.00003 0.00000 -0.00096 -0.00096 3.12174 D30 -0.02074 0.00001 0.00000 -0.00115 -0.00115 -0.02188 D31 -0.53646 0.00024 0.00000 0.00349 0.00349 -0.53297 D32 2.76998 0.00014 0.00000 0.00128 0.00128 2.77126 D33 2.90953 0.00003 0.00000 0.00603 0.00603 2.91556 D34 -0.06722 -0.00006 0.00000 0.00382 0.00382 -0.06340 D35 1.16146 0.00019 0.00000 0.00732 0.00732 1.16878 D36 -1.81528 0.00010 0.00000 0.00512 0.00512 -1.81017 D37 0.98265 0.00022 0.00000 -0.00595 -0.00598 0.97667 D38 -1.11529 0.00028 0.00000 -0.00579 -0.00578 -1.12106 D39 3.03884 0.00015 0.00000 -0.00614 -0.00613 3.03270 D40 -1.85261 0.00038 0.00000 0.00908 0.00908 -1.84352 Item Value Threshold Converged? Maximum Force 0.001636 0.000450 NO RMS Force 0.000277 0.000300 YES Maximum Displacement 0.032688 0.001800 NO RMS Displacement 0.010734 0.001200 NO Predicted change in Energy=-1.725553D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.131542 -1.310847 1.573180 2 6 0 0.267269 0.064895 1.457686 3 6 0 -0.730677 0.835857 0.684118 4 6 0 -1.414506 0.080675 -0.398988 5 6 0 -0.980112 -1.333531 -0.555818 6 6 0 -0.518552 -2.037001 0.554164 7 1 0 -0.498734 2.667233 1.755847 8 1 0 0.626198 -1.849808 2.381803 9 1 0 0.848435 0.626261 2.189925 10 6 0 -0.997558 2.118866 0.970384 11 6 0 -2.367984 0.595019 -1.187581 12 1 0 -1.297955 -1.856044 -1.460139 13 1 0 -0.519069 -3.121347 0.567320 14 1 0 -2.729430 1.610644 -1.100244 15 1 0 -2.853455 0.039074 -1.976877 16 1 0 -1.723740 2.713086 0.436441 17 8 0 0.753634 -0.853644 -1.218918 18 16 0 1.628036 0.026944 -0.428371 19 8 0 1.974079 1.398939 -0.607824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387237 0.000000 3 C 2.478345 1.479421 0.000000 4 C 2.866364 2.505165 1.486957 0.000000 5 C 2.401858 2.750591 2.511156 1.487707 0.000000 6 C 1.410076 2.419056 2.883608 2.489133 1.392827 7 H 4.031840 2.729070 2.134558 3.488873 4.645603 8 H 1.090428 2.156133 3.454857 3.952724 3.387682 9 H 2.155620 1.090441 2.192027 3.481528 3.837118 10 C 3.660760 2.460904 1.341374 2.490632 3.774737 11 C 4.183510 3.771342 2.498406 1.339981 2.458580 12 H 3.397312 3.828007 3.487976 2.211449 1.091715 13 H 2.170935 3.400472 3.964578 3.462441 2.161084 14 H 4.885434 4.232322 2.789132 2.135788 3.467662 15 H 4.830673 4.640669 3.495990 2.135893 2.722658 16 H 4.574526 3.466983 2.138108 2.779057 4.232336 17 O 2.896868 2.871319 2.946038 2.499213 1.917256 18 S 2.834675 2.326013 2.730476 3.043158 2.944414 19 O 3.936325 2.993193 3.049898 3.641969 4.024468 6 7 8 9 10 6 C 0.000000 7 H 4.855332 0.000000 8 H 2.164661 4.696908 0.000000 9 H 3.411354 2.483718 2.493416 0.000000 10 C 4.204035 1.080039 4.514317 2.668865 0.000000 11 C 3.658087 4.056098 5.261444 4.664104 2.976068 12 H 2.167402 5.607259 4.296850 4.908340 4.668789 13 H 1.084426 5.909370 2.494152 4.306678 5.277427 14 H 4.574971 3.774870 5.946395 4.959369 2.746847 15 H 4.020948 5.136648 5.888459 5.604553 4.056628 16 H 4.902006 1.800993 5.488774 3.747750 1.079598 17 O 2.482461 4.776424 3.738151 3.717434 4.086016 18 S 3.135775 4.033000 3.524621 2.796861 3.636812 19 O 4.401035 3.648330 4.616168 3.113118 3.440881 11 12 13 14 15 11 C 0.000000 12 H 2.688301 0.000000 13 H 4.506610 2.513612 0.000000 14 H 1.081557 3.767834 5.482536 0.000000 15 H 1.080623 2.505608 4.680871 1.803801 0.000000 16 H 2.745670 4.965406 5.958940 2.142006 3.775010 17 O 3.441526 2.296086 3.154821 4.268317 3.792432 18 S 4.106980 3.629272 3.938679 4.684766 4.741496 19 O 4.453752 4.693353 5.294311 4.733951 5.198906 16 17 18 19 16 H 0.000000 17 O 4.647489 0.000000 18 S 4.381514 1.471387 0.000000 19 O 4.060953 2.633828 1.426296 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.218104 -1.280605 1.586611 2 6 0 0.269942 0.099525 1.456303 3 6 0 -0.776906 0.800748 0.681008 4 6 0 -1.419816 -0.005636 -0.390184 5 6 0 -0.901744 -1.392657 -0.535253 6 6 0 -0.392536 -2.055307 0.579004 7 1 0 -0.650050 2.653950 1.732619 8 1 0 0.748778 -1.780230 2.397655 9 1 0 0.820160 0.702577 2.179248 10 6 0 -1.119152 2.068278 0.955821 11 6 0 -2.406875 0.441972 -1.178162 12 1 0 -1.192405 -1.942866 -1.432264 13 1 0 -0.327551 -3.137513 0.603195 14 1 0 -2.828463 1.434825 -1.098969 15 1 0 -2.862212 -0.150500 -1.958797 16 1 0 -1.882764 2.611993 0.420282 17 8 0 0.796248 -0.816139 -1.213723 18 16 0 1.620219 0.123825 -0.437503 19 8 0 1.881864 1.512220 -0.633004 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2958068 1.1015461 0.9362856 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 349.5586842894 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: "H:\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\extension\exo_TS_PM6_noeigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.003564 -0.003287 -0.004300 Ang= 0.74 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) = 0.953560748707E-02 A.U. after 15 cycles NFock= 14 Conv=0.28D-08 -V/T= 1.0003 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 -0.000035789 -0.000101634 -0.000021737 2 6 0.000030139 0.000033322 -0.000041359 3 6 -0.000028979 -0.000017833 0.000043126 4 6 0.000001423 0.000025137 -0.000028581 5 6 -0.000007522 0.000039770 -0.000107441 6 6 0.000100234 -0.000006661 0.000125649 7 1 -0.000001692 -0.000000320 -0.000000429 8 1 -0.000010915 0.000000796 0.000005837 9 1 -0.000008886 -0.000003685 0.000006458 10 6 0.000020334 0.000003789 -0.000018198 11 6 0.000009972 -0.000000720 -0.000000992 12 1 -0.000036628 -0.000026763 0.000018374 13 1 -0.000007717 -0.000000721 0.000007572 14 1 0.000003702 0.000003351 -0.000000476 15 1 -0.000000510 -0.000000556 0.000000332 16 1 -0.000000548 -0.000001167 -0.000000010 17 8 -0.000111410 -0.000056688 -0.000090470 18 16 0.000068309 0.000091903 0.000123402 19 8 0.000016485 0.000018679 -0.000021057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125649 RMS 0.000045160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000171558 RMS 0.000030318 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05691 0.00182 0.01050 0.01188 0.01281 Eigenvalues --- 0.01673 0.01814 0.01919 0.01978 0.02099 Eigenvalues --- 0.02443 0.02898 0.04061 0.04416 0.04567 Eigenvalues --- 0.05081 0.06737 0.07873 0.08390 0.08541 Eigenvalues --- 0.08596 0.10202 0.10440 0.10682 0.10804 Eigenvalues --- 0.10911 0.13764 0.14716 0.14870 0.15775 Eigenvalues --- 0.17991 0.20853 0.26025 0.26401 0.26847 Eigenvalues --- 0.26902 0.27277 0.27933 0.28020 0.28077 Eigenvalues --- 0.31182 0.36974 0.37444 0.39342 0.45784 Eigenvalues --- 0.50335 0.57346 0.61660 0.73218 0.75638 Eigenvalues --- 0.77373 Eigenvectors required to have negative eigenvalues: R12 D9 D1 D31 R18 1 0.77493 0.19423 -0.19209 0.17988 -0.17419 D3 D21 D10 D32 R2 1 -0.16582 -0.16253 0.14437 0.14229 0.13814 RFO step: Lambda0=1.068706425D-07 Lambda=-5.04132068D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00067865 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62150 0.00004 0.00000 0.00001 0.00001 2.62151 R2 2.66466 -0.00009 0.00000 -0.00012 -0.00012 2.66454 R3 2.06061 0.00000 0.00000 -0.00001 -0.00001 2.06060 R4 2.79570 0.00001 0.00000 -0.00003 -0.00003 2.79567 R5 2.06063 0.00000 0.00000 0.00000 0.00000 2.06063 R6 2.80994 0.00001 0.00000 0.00004 0.00004 2.80998 R7 2.53483 -0.00001 0.00000 0.00001 0.00001 2.53484 R8 2.81136 0.00000 0.00000 -0.00002 -0.00002 2.81134 R9 2.53220 -0.00001 0.00000 0.00000 0.00000 2.53220 R10 2.63206 0.00012 0.00000 0.00009 0.00009 2.63215 R11 2.06304 0.00001 0.00000 -0.00001 -0.00001 2.06304 R12 3.62309 -0.00001 0.00000 0.00089 0.00089 3.62398 R13 2.04927 0.00000 0.00000 0.00002 0.00002 2.04929 R14 2.04098 0.00000 0.00000 -0.00001 -0.00001 2.04097 R15 2.04015 0.00000 0.00000 0.00001 0.00001 2.04015 R16 2.04385 0.00000 0.00000 0.00001 0.00001 2.04385 R17 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R18 2.78052 0.00017 0.00000 0.00025 0.00025 2.78077 R19 2.69531 0.00002 0.00000 0.00003 0.00003 2.69534 A1 2.08938 -0.00002 0.00000 -0.00007 -0.00007 2.08931 A2 2.10311 0.00001 0.00000 0.00002 0.00002 2.10312 A3 2.08347 0.00001 0.00000 0.00008 0.00008 2.08355 A4 2.08787 0.00002 0.00000 0.00013 0.00013 2.08801 A5 2.10224 -0.00001 0.00000 -0.00012 -0.00012 2.10212 A6 2.02902 -0.00001 0.00000 -0.00004 -0.00004 2.02898 A7 2.01133 0.00002 0.00000 0.00010 0.00010 2.01143 A8 2.11890 0.00000 0.00000 -0.00001 -0.00001 2.11888 A9 2.15283 -0.00001 0.00000 -0.00007 -0.00007 2.15276 A10 2.01007 -0.00003 0.00000 -0.00001 -0.00001 2.01006 A11 2.16635 0.00001 0.00000 -0.00004 -0.00004 2.16631 A12 2.10669 0.00002 0.00000 0.00005 0.00005 2.10674 A13 2.08617 0.00001 0.00000 0.00021 0.00021 2.08638 A14 2.04573 0.00002 0.00000 0.00007 0.00007 2.04580 A15 1.63340 -0.00008 0.00000 -0.00090 -0.00090 1.63250 A16 2.11166 -0.00003 0.00000 -0.00030 -0.00030 2.11136 A17 1.67335 0.00004 0.00000 0.00007 0.00007 1.67343 A18 1.66753 0.00004 0.00000 0.00089 0.00089 1.66842 A19 2.05850 0.00001 0.00000 0.00021 0.00021 2.05870 A20 2.10179 -0.00001 0.00000 -0.00003 -0.00003 2.10176 A21 2.11127 0.00000 0.00000 -0.00009 -0.00009 2.11117 A22 2.15190 0.00000 0.00000 0.00003 0.00003 2.15194 A23 2.15885 0.00000 0.00000 -0.00002 -0.00002 2.15883 A24 1.97239 0.00000 0.00000 -0.00001 -0.00001 1.97238 A25 2.15402 0.00000 0.00000 -0.00002 -0.00002 2.15400 A26 2.15561 0.00000 0.00000 0.00000 0.00000 2.15562 A27 1.97355 0.00000 0.00000 0.00002 0.00002 1.97357 A28 2.09597 -0.00002 0.00000 -0.00003 -0.00003 2.09594 A29 2.28137 -0.00002 0.00000 -0.00026 -0.00026 2.28111 D1 0.49176 0.00001 0.00000 -0.00024 -0.00024 0.49152 D2 -3.04063 0.00000 0.00000 -0.00032 -0.00032 -3.04095 D3 -2.77954 0.00000 0.00000 0.00003 0.00003 -2.77951 D4 -0.02873 -0.00001 0.00000 -0.00005 -0.00005 -0.02878 D5 0.02270 -0.00002 0.00000 -0.00038 -0.00038 0.02231 D6 3.00257 -0.00002 0.00000 0.00016 0.00016 3.00273 D7 -2.99066 -0.00002 0.00000 -0.00064 -0.00064 -2.99131 D8 -0.01079 -0.00001 0.00000 -0.00010 -0.00010 -0.01089 D9 -0.47615 0.00000 0.00000 0.00022 0.00022 -0.47593 D10 2.64905 0.00000 0.00000 0.00097 0.00097 2.65002 D11 3.04032 0.00000 0.00000 0.00032 0.00032 3.04063 D12 -0.11767 0.00001 0.00000 0.00106 0.00106 -0.11660 D13 -0.01377 -0.00001 0.00000 0.00032 0.00032 -0.01345 D14 3.11474 -0.00001 0.00000 0.00063 0.00063 3.11537 D15 -3.13861 -0.00002 0.00000 -0.00045 -0.00045 -3.13906 D16 -0.01011 -0.00001 0.00000 -0.00013 -0.00013 -0.01024 D17 0.02025 0.00000 0.00000 -0.00045 -0.00045 0.01980 D18 -3.13188 0.00000 0.00000 -0.00026 -0.00026 -3.13214 D19 -3.13909 0.00000 0.00000 0.00036 0.00036 -3.13873 D20 -0.00803 0.00000 0.00000 0.00055 0.00055 -0.00748 D21 0.51338 -0.00001 0.00000 -0.00097 -0.00097 0.51241 D22 -2.92374 -0.00001 0.00000 -0.00110 -0.00110 -2.92484 D23 -1.21143 -0.00001 0.00000 -0.00056 -0.00056 -1.21199 D24 -2.61561 -0.00001 0.00000 -0.00127 -0.00127 -2.61688 D25 0.23045 -0.00002 0.00000 -0.00140 -0.00140 0.22905 D26 1.94277 -0.00001 0.00000 -0.00086 -0.00086 1.94191 D27 -0.00608 0.00000 0.00000 -0.00001 -0.00001 -0.00609 D28 3.13349 0.00000 0.00000 -0.00009 -0.00009 3.13340 D29 3.12174 0.00000 0.00000 0.00032 0.00032 3.12206 D30 -0.02188 0.00000 0.00000 0.00024 0.00024 -0.02164 D31 -0.53297 0.00001 0.00000 0.00097 0.00097 -0.53200 D32 2.77126 0.00001 0.00000 0.00042 0.00042 2.77168 D33 2.91556 0.00001 0.00000 0.00104 0.00104 2.91660 D34 -0.06340 0.00001 0.00000 0.00049 0.00049 -0.06291 D35 1.16878 -0.00005 0.00000 0.00000 0.00000 1.16879 D36 -1.81017 -0.00006 0.00000 -0.00055 -0.00055 -1.81071 D37 0.97667 -0.00002 0.00000 0.00068 0.00068 0.97735 D38 -1.12106 -0.00002 0.00000 0.00059 0.00059 -1.12047 D39 3.03270 -0.00001 0.00000 0.00073 0.00073 3.03343 D40 -1.84352 -0.00004 0.00000 -0.00133 -0.00133 -1.84485 Item Value Threshold Converged? Maximum Force 0.000172 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.002276 0.001800 NO RMS Displacement 0.000679 0.001200 YES Predicted change in Energy=-1.986305D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.131737 -1.311201 1.573312 2 6 0 0.267069 0.064603 1.458005 3 6 0 -0.730874 0.835518 0.684414 4 6 0 -1.414662 0.080445 -0.398820 5 6 0 -0.980543 -1.333848 -0.555510 6 6 0 -0.518210 -2.037276 0.554234 7 1 0 -0.498295 2.667209 1.755503 8 1 0 0.626390 -1.850121 2.381957 9 1 0 0.847911 0.625952 2.190514 10 6 0 -0.997247 2.118745 0.970193 11 6 0 -2.367619 0.595127 -1.187821 12 1 0 -1.299160 -1.856712 -1.459353 13 1 0 -0.518560 -3.121635 0.567277 14 1 0 -2.728606 1.610941 -1.100734 15 1 0 -2.853025 0.039323 -1.977256 16 1 0 -1.723252 2.713014 0.436058 17 8 0 0.753079 -0.852571 -1.219290 18 16 0 1.627527 0.027915 -0.428431 19 8 0 1.973758 1.399844 -0.608143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387244 0.000000 3 C 2.478435 1.479407 0.000000 4 C 2.866589 2.505249 1.486976 0.000000 5 C 2.401991 2.750717 2.511154 1.487695 0.000000 6 C 1.410012 2.418958 2.883594 2.489313 1.392872 7 H 4.032107 2.729075 2.134577 3.488866 4.645622 8 H 1.090424 2.156146 3.454921 3.952936 3.387843 9 H 2.155553 1.090440 2.191990 3.481590 3.837279 10 C 3.660996 2.460886 1.341379 2.490603 3.774712 11 C 4.183865 3.771397 2.498396 1.339981 2.458606 12 H 3.397367 3.828250 3.488092 2.211480 1.091712 13 H 2.170866 3.400400 3.964575 3.462608 2.161078 14 H 4.885796 4.232303 2.789080 2.135779 3.467676 15 H 4.831072 4.640759 3.495988 2.135893 2.722710 16 H 4.574783 3.466964 2.138103 2.778970 4.232247 17 O 2.897418 2.871467 2.945479 2.498557 1.917727 18 S 2.835064 2.326119 2.729964 3.042786 2.944924 19 O 3.937200 2.994098 3.050279 3.642254 4.025386 6 7 8 9 10 6 C 0.000000 7 H 4.855473 0.000000 8 H 2.164649 4.697195 0.000000 9 H 3.411229 2.483593 2.493324 0.000000 10 C 4.204165 1.080036 4.514551 2.668749 0.000000 11 C 3.658499 4.055989 5.261810 4.664090 2.975963 12 H 2.167261 5.607365 4.296911 4.908672 4.668844 13 H 1.084438 5.909569 2.494137 4.306571 5.277600 14 H 4.575397 3.774663 5.946772 4.959233 2.746673 15 H 4.021451 5.136538 5.888894 5.604585 4.056521 16 H 4.902178 1.800986 5.489039 3.747642 1.079601 17 O 2.482960 4.775372 3.739002 3.717766 4.084874 18 S 3.136053 4.031694 3.525276 2.797199 3.635541 19 O 4.401683 3.647476 4.617182 3.114309 3.440179 11 12 13 14 15 11 C 0.000000 12 H 2.688280 0.000000 13 H 4.507073 2.513283 0.000000 14 H 1.081561 3.767830 5.483050 0.000000 15 H 1.080622 2.505528 4.681456 1.803816 0.000000 16 H 2.745476 4.965363 5.959163 2.141736 3.774797 17 O 3.440287 2.297306 3.155557 4.266741 3.791302 18 S 4.106044 3.630443 3.939135 4.683360 4.740710 19 O 4.453218 4.694859 5.295000 4.732804 5.198395 16 17 18 19 16 H 0.000000 17 O 4.646051 0.000000 18 S 4.380048 1.471521 0.000000 19 O 4.059884 2.633805 1.426310 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.216396 -1.282976 1.585576 2 6 0 0.270277 0.097218 1.456698 3 6 0 -0.775414 0.800956 0.682147 4 6 0 -1.419857 -0.003205 -0.389821 5 6 0 -0.904541 -1.391115 -0.536066 6 6 0 -0.395605 -2.055592 0.577284 7 1 0 -0.644516 2.653324 1.734770 8 1 0 0.746277 -1.784237 2.396124 9 1 0 0.821336 0.698602 2.180391 10 6 0 -1.114877 2.069086 0.957658 11 6 0 -2.405720 0.447236 -1.177683 12 1 0 -1.197042 -1.940386 -1.433050 13 1 0 -0.332378 -3.137938 0.600374 14 1 0 -2.825084 1.440979 -1.097794 15 1 0 -2.862152 -0.143576 -1.958936 16 1 0 -1.877415 2.614700 0.422513 17 8 0 0.794179 -0.815632 -1.214922 18 16 0 1.619973 0.122066 -0.437644 19 8 0 1.884254 1.510111 -0.632184 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955666 1.1016688 0.9363954 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 349.5561533309 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: "H:\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\extension\exo_TS_PM6_noeigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000495 -0.000102 0.000816 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) = 0.953540648965E-02 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 1.0003 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 -0.000001114 -0.000013381 -0.000003169 2 6 0.000003288 0.000014077 -0.000006352 3 6 -0.000002104 0.000000411 -0.000001084 4 6 -0.000001938 0.000001999 0.000001354 5 6 -0.000003830 0.000005541 -0.000004668 6 6 0.000014481 -0.000004040 0.000009474 7 1 -0.000000145 -0.000000014 0.000000041 8 1 -0.000000924 0.000000030 0.000000611 9 1 0.000001179 0.000000081 0.000000041 10 6 -0.000001596 -0.000000301 0.000002258 11 6 0.000001978 0.000001034 -0.000001967 12 1 0.000000664 -0.000000453 -0.000001117 13 1 -0.000002459 -0.000000488 0.000001566 14 1 -0.000000044 0.000000090 -0.000000260 15 1 0.000000022 0.000000043 -0.000000028 16 1 0.000000336 0.000000341 -0.000000315 17 8 -0.000011869 -0.000008737 -0.000013537 18 16 0.000004061 0.000004189 0.000016138 19 8 0.000000016 -0.000000421 0.000001013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016138 RMS 0.000005239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027953 RMS 0.000004691 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06004 0.00181 0.01006 0.01078 0.01320 Eigenvalues --- 0.01675 0.01813 0.01912 0.01978 0.02072 Eigenvalues --- 0.02438 0.02906 0.04062 0.04416 0.04569 Eigenvalues --- 0.05150 0.06750 0.07871 0.08418 0.08543 Eigenvalues --- 0.08596 0.10199 0.10440 0.10682 0.10804 Eigenvalues --- 0.10911 0.13764 0.14734 0.14871 0.15784 Eigenvalues --- 0.17994 0.21042 0.26025 0.26402 0.26847 Eigenvalues --- 0.26902 0.27276 0.27933 0.28023 0.28079 Eigenvalues --- 0.31045 0.36965 0.37438 0.39343 0.45778 Eigenvalues --- 0.50335 0.57355 0.61647 0.73203 0.75637 Eigenvalues --- 0.77370 Eigenvectors required to have negative eigenvalues: R12 D9 D1 R18 D31 1 0.77825 0.19640 -0.19139 -0.17941 0.17125 D3 D21 R2 D32 D10 1 -0.16748 -0.15132 0.14132 0.13716 0.13353 RFO step: Lambda0=3.949158112D-09 Lambda=-1.84899804D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00050762 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62151 0.00001 0.00000 0.00001 0.00001 2.62152 R2 2.66454 0.00000 0.00000 0.00001 0.00001 2.66454 R3 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R4 2.79567 0.00000 0.00000 0.00000 0.00000 2.79568 R5 2.06063 0.00000 0.00000 0.00001 0.00001 2.06064 R6 2.80998 0.00000 0.00000 -0.00001 -0.00001 2.80997 R7 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R8 2.81134 0.00000 0.00000 -0.00001 -0.00001 2.81133 R9 2.53220 0.00000 0.00000 0.00001 0.00001 2.53220 R10 2.63215 0.00001 0.00000 -0.00001 -0.00001 2.63214 R11 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R12 3.62398 -0.00001 0.00000 0.00021 0.00021 3.62419 R13 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R14 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R15 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R16 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R17 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R18 2.78077 0.00001 0.00000 0.00001 0.00001 2.78078 R19 2.69534 0.00000 0.00000 0.00000 0.00000 2.69533 A1 2.08931 0.00000 0.00000 -0.00001 -0.00001 2.08930 A2 2.10312 0.00000 0.00000 0.00001 0.00001 2.10313 A3 2.08355 0.00000 0.00000 0.00001 0.00001 2.08356 A4 2.08801 0.00000 0.00000 -0.00004 -0.00004 2.08797 A5 2.10212 0.00000 0.00000 0.00000 0.00000 2.10212 A6 2.02898 0.00000 0.00000 0.00001 0.00001 2.02899 A7 2.01143 0.00000 0.00000 0.00000 0.00000 2.01143 A8 2.11888 0.00000 0.00000 -0.00002 -0.00002 2.11886 A9 2.15276 0.00000 0.00000 0.00002 0.00002 2.15278 A10 2.01006 0.00000 0.00000 0.00001 0.00001 2.01007 A11 2.16631 0.00000 0.00000 -0.00001 -0.00001 2.16630 A12 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A13 2.08638 0.00000 0.00000 0.00010 0.00010 2.08648 A14 2.04580 0.00000 0.00000 -0.00002 -0.00002 2.04578 A15 1.63250 0.00000 0.00000 -0.00016 -0.00016 1.63235 A16 2.11136 0.00000 0.00000 -0.00003 -0.00003 2.11134 A17 1.67343 -0.00001 0.00000 -0.00003 -0.00003 1.67340 A18 1.66842 0.00001 0.00000 0.00002 0.00002 1.66843 A19 2.05870 0.00000 0.00000 0.00001 0.00001 2.05872 A20 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A21 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A22 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A23 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A24 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A25 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A26 2.15562 0.00000 0.00000 0.00000 0.00000 2.15561 A27 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A28 2.09594 -0.00003 0.00000 -0.00015 -0.00015 2.09579 A29 2.28111 0.00000 0.00000 0.00000 0.00000 2.28111 D1 0.49152 0.00000 0.00000 0.00007 0.00007 0.49159 D2 -3.04095 0.00000 0.00000 -0.00001 -0.00001 -3.04095 D3 -2.77951 0.00000 0.00000 0.00009 0.00009 -2.77942 D4 -0.02878 0.00000 0.00000 0.00001 0.00001 -0.02877 D5 0.02231 0.00000 0.00000 0.00005 0.00005 0.02236 D6 3.00273 0.00000 0.00000 0.00014 0.00014 3.00287 D7 -2.99131 0.00000 0.00000 0.00002 0.00002 -2.99128 D8 -0.01089 0.00000 0.00000 0.00012 0.00012 -0.01078 D9 -0.47593 0.00000 0.00000 -0.00045 -0.00045 -0.47638 D10 2.65002 0.00000 0.00000 -0.00048 -0.00048 2.64954 D11 3.04063 0.00000 0.00000 -0.00038 -0.00038 3.04026 D12 -0.11660 0.00000 0.00000 -0.00040 -0.00040 -0.11701 D13 -0.01345 0.00000 0.00000 0.00067 0.00067 -0.01278 D14 3.11537 0.00001 0.00000 0.00089 0.00089 3.11626 D15 -3.13906 0.00000 0.00000 0.00070 0.00070 -3.13836 D16 -0.01024 0.00000 0.00000 0.00092 0.00092 -0.00932 D17 0.01980 0.00000 0.00000 0.00004 0.00004 0.01984 D18 -3.13214 0.00000 0.00000 0.00007 0.00007 -3.13207 D19 -3.13873 0.00000 0.00000 0.00001 0.00001 -3.13872 D20 -0.00748 0.00000 0.00000 0.00004 0.00004 -0.00745 D21 0.51241 0.00000 0.00000 -0.00057 -0.00057 0.51184 D22 -2.92484 0.00000 0.00000 -0.00040 -0.00040 -2.92524 D23 -1.21199 0.00001 0.00000 -0.00046 -0.00046 -1.21245 D24 -2.61688 0.00000 0.00000 -0.00079 -0.00079 -2.61767 D25 0.22905 0.00000 0.00000 -0.00062 -0.00062 0.22844 D26 1.94191 0.00001 0.00000 -0.00068 -0.00068 1.94122 D27 -0.00609 0.00000 0.00000 -0.00006 -0.00006 -0.00616 D28 3.13340 0.00000 0.00000 -0.00007 -0.00007 3.13333 D29 3.12206 0.00000 0.00000 0.00017 0.00017 3.12223 D30 -0.02164 0.00000 0.00000 0.00017 0.00017 -0.02147 D31 -0.53200 0.00000 0.00000 0.00020 0.00020 -0.53180 D32 2.77168 0.00000 0.00000 0.00010 0.00010 2.77179 D33 2.91660 0.00000 0.00000 0.00002 0.00002 2.91661 D34 -0.06291 0.00000 0.00000 -0.00008 -0.00008 -0.06298 D35 1.16879 0.00000 0.00000 0.00002 0.00002 1.16881 D36 -1.81071 0.00000 0.00000 -0.00008 -0.00008 -1.81079 D37 0.97735 0.00001 0.00000 0.00018 0.00018 0.97753 D38 -1.12047 0.00001 0.00000 0.00011 0.00011 -1.12036 D39 3.03343 0.00000 0.00000 0.00014 0.00014 3.03357 D40 -1.84485 0.00000 0.00000 -0.00016 -0.00016 -1.84501 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001457 0.001800 YES RMS Displacement 0.000508 0.001200 YES Predicted change in Energy=-7.270448D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3872 -DE/DX = 0.0 ! ! R2 R(1,6) 1.41 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0904 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4794 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0904 -DE/DX = 0.0 ! ! R6 R(3,4) 1.487 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3414 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4877 -DE/DX = 0.0 ! ! R9 R(4,11) 1.34 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3929 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0917 -DE/DX = 0.0 ! ! R12 R(5,17) 1.9177 -DE/DX = 0.0 ! ! R13 R(6,13) 1.0844 -DE/DX = 0.0 ! ! R14 R(7,10) 1.08 -DE/DX = 0.0 ! ! R15 R(10,16) 1.0796 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0816 -DE/DX = 0.0 ! ! R17 R(11,15) 1.0806 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4715 -DE/DX = 0.0 ! ! R19 R(18,19) 1.4263 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.7086 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.5001 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.3788 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.634 -DE/DX = 0.0 ! ! A5 A(1,2,9) 120.4426 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.2522 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.2466 -DE/DX = 0.0 ! ! A8 A(2,3,10) 121.4031 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.3438 -DE/DX = 0.0 ! ! A10 A(3,4,5) 115.1681 -DE/DX = 0.0 ! ! A11 A(3,4,11) 124.1204 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.7074 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.541 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.2158 -DE/DX = 0.0 ! ! A15 A(4,5,17) 93.5355 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.9723 -DE/DX = 0.0 ! ! A17 A(6,5,17) 95.8803 -DE/DX = 0.0 ! ! A18 A(12,5,17) 95.5932 -DE/DX = 0.0 ! ! A19 A(1,6,5) 117.9551 -DE/DX = 0.0 ! ! A20 A(1,6,13) 120.4217 -DE/DX = 0.0 ! ! A21 A(5,6,13) 120.9612 -DE/DX = 0.0 ! ! A22 A(3,10,7) 123.2968 -DE/DX = 0.0 ! ! A23 A(3,10,16) 123.6917 -DE/DX = 0.0 ! ! A24 A(7,10,16) 113.0092 -DE/DX = 0.0 ! ! A25 A(4,11,14) 123.4152 -DE/DX = 0.0 ! ! A26 A(4,11,15) 123.5077 -DE/DX = 0.0 ! ! A27 A(14,11,15) 113.0771 -DE/DX = 0.0 ! ! A28 A(5,17,18) 120.0886 -DE/DX = 0.0 ! ! A29 A(17,18,19) 130.698 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 28.1619 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -174.2334 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -159.2539 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -1.6492 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.2785 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 172.0435 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -171.3893 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.6242 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -27.2687 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 151.8349 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 174.2155 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -6.6808 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.7706 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 178.4976 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -179.8547 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -0.5865 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 1.1345 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) -179.4582 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -179.836 -DE/DX = 0.0 ! ! D20 D(4,3,10,16) -0.4287 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 29.3591 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -167.581 -DE/DX = 0.0 ! ! D23 D(3,4,5,17) -69.4416 -DE/DX = 0.0 ! ! D24 D(11,4,5,6) -149.9363 -DE/DX = 0.0 ! ! D25 D(11,4,5,12) 13.1237 -DE/DX = 0.0 ! ! D26 D(11,4,5,17) 111.263 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -0.349 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) 179.5305 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) 178.8806 -DE/DX = 0.0 ! ! D30 D(5,4,11,15) -1.2399 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -30.4813 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 158.8058 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 167.1086 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -3.6042 -DE/DX = 0.0 ! ! D35 D(17,5,6,1) 66.9666 -DE/DX = 0.0 ! ! D36 D(17,5,6,13) -103.7463 -DE/DX = 0.0 ! ! D37 D(4,5,17,18) 55.9981 -DE/DX = 0.0 ! ! D38 D(6,5,17,18) -64.1981 -DE/DX = 0.0 ! ! D39 D(12,5,17,18) 173.8028 -DE/DX = 0.0 ! ! D40 D(5,17,18,19) -105.7024 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.131737 -1.311201 1.573312 2 6 0 0.267069 0.064603 1.458005 3 6 0 -0.730874 0.835518 0.684414 4 6 0 -1.414662 0.080445 -0.398820 5 6 0 -0.980543 -1.333848 -0.555510 6 6 0 -0.518210 -2.037276 0.554234 7 1 0 -0.498295 2.667209 1.755503 8 1 0 0.626390 -1.850121 2.381957 9 1 0 0.847911 0.625952 2.190514 10 6 0 -0.997247 2.118745 0.970193 11 6 0 -2.367619 0.595127 -1.187821 12 1 0 -1.299160 -1.856712 -1.459353 13 1 0 -0.518560 -3.121635 0.567277 14 1 0 -2.728606 1.610941 -1.100734 15 1 0 -2.853025 0.039323 -1.977256 16 1 0 -1.723252 2.713014 0.436058 17 8 0 0.753079 -0.852571 -1.219290 18 16 0 1.627527 0.027915 -0.428431 19 8 0 1.973758 1.399844 -0.608143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387244 0.000000 3 C 2.478435 1.479407 0.000000 4 C 2.866589 2.505249 1.486976 0.000000 5 C 2.401991 2.750717 2.511154 1.487695 0.000000 6 C 1.410012 2.418958 2.883594 2.489313 1.392872 7 H 4.032107 2.729075 2.134577 3.488866 4.645622 8 H 1.090424 2.156146 3.454921 3.952936 3.387843 9 H 2.155553 1.090440 2.191990 3.481590 3.837279 10 C 3.660996 2.460886 1.341379 2.490603 3.774712 11 C 4.183865 3.771397 2.498396 1.339981 2.458606 12 H 3.397367 3.828250 3.488092 2.211480 1.091712 13 H 2.170866 3.400400 3.964575 3.462608 2.161078 14 H 4.885796 4.232303 2.789080 2.135779 3.467676 15 H 4.831072 4.640759 3.495988 2.135893 2.722710 16 H 4.574783 3.466964 2.138103 2.778970 4.232247 17 O 2.897418 2.871467 2.945479 2.498557 1.917727 18 S 2.835064 2.326119 2.729964 3.042786 2.944924 19 O 3.937200 2.994098 3.050279 3.642254 4.025386 6 7 8 9 10 6 C 0.000000 7 H 4.855473 0.000000 8 H 2.164649 4.697195 0.000000 9 H 3.411229 2.483593 2.493324 0.000000 10 C 4.204165 1.080036 4.514551 2.668749 0.000000 11 C 3.658499 4.055989 5.261810 4.664090 2.975963 12 H 2.167261 5.607365 4.296911 4.908672 4.668844 13 H 1.084438 5.909569 2.494137 4.306571 5.277600 14 H 4.575397 3.774663 5.946772 4.959233 2.746673 15 H 4.021451 5.136538 5.888894 5.604585 4.056521 16 H 4.902178 1.800986 5.489039 3.747642 1.079601 17 O 2.482960 4.775372 3.739002 3.717766 4.084874 18 S 3.136053 4.031694 3.525276 2.797199 3.635541 19 O 4.401683 3.647476 4.617182 3.114309 3.440179 11 12 13 14 15 11 C 0.000000 12 H 2.688280 0.000000 13 H 4.507073 2.513283 0.000000 14 H 1.081561 3.767830 5.483050 0.000000 15 H 1.080622 2.505528 4.681456 1.803816 0.000000 16 H 2.745476 4.965363 5.959163 2.141736 3.774797 17 O 3.440287 2.297306 3.155557 4.266741 3.791302 18 S 4.106044 3.630443 3.939135 4.683360 4.740710 19 O 4.453218 4.694859 5.295000 4.732804 5.198395 16 17 18 19 16 H 0.000000 17 O 4.646051 0.000000 18 S 4.380048 1.471521 0.000000 19 O 4.059884 2.633805 1.426310 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.216396 -1.282976 1.585576 2 6 0 0.270277 0.097218 1.456698 3 6 0 -0.775414 0.800956 0.682147 4 6 0 -1.419857 -0.003205 -0.389821 5 6 0 -0.904541 -1.391115 -0.536066 6 6 0 -0.395605 -2.055592 0.577284 7 1 0 -0.644516 2.653324 1.734770 8 1 0 0.746277 -1.784237 2.396124 9 1 0 0.821336 0.698602 2.180391 10 6 0 -1.114877 2.069086 0.957658 11 6 0 -2.405720 0.447236 -1.177683 12 1 0 -1.197042 -1.940386 -1.433050 13 1 0 -0.332378 -3.137938 0.600374 14 1 0 -2.825084 1.440979 -1.097794 15 1 0 -2.862152 -0.143576 -1.958936 16 1 0 -1.877415 2.614700 0.422513 17 8 0 0.794179 -0.815632 -1.214922 18 16 0 1.619973 0.122066 -0.437644 19 8 0 1.884254 1.510111 -0.632184 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955666 1.1016688 0.9363954 ********************************************************************** 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 -- -1.16842 -1.10720 -1.07132 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89902 -0.84810 -0.77212 -0.74856 -0.71658 Alpha occ. eigenvalues -- -0.63357 -0.60732 -0.60121 -0.58670 -0.54655 Alpha occ. eigenvalues -- -0.53933 -0.52506 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47189 -0.45400 -0.44349 -0.43331 -0.42619 Alpha occ. eigenvalues -- -0.40267 -0.36911 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03076 -0.01505 0.02235 0.02840 0.04470 Alpha virt. eigenvalues -- 0.08418 0.10159 0.13394 0.13874 0.15208 Alpha virt. eigenvalues -- 0.16634 0.17305 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22701 0.22842 0.23895 0.27504 0.28503 Alpha virt. eigenvalues -- 0.29042 0.29771 0.32659 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16842 -1.10720 -1.07132 -1.01435 -0.99006 1 1 C 1S 0.09748 -0.28302 -0.16297 0.39602 -0.11300 2 1PX -0.00427 0.03992 0.03122 -0.01927 -0.03171 3 1PY 0.03262 -0.04339 -0.03447 -0.00730 -0.12224 4 1PZ -0.03771 0.08730 0.03377 -0.06432 -0.04833 5 2 C 1S 0.13612 -0.25189 -0.18787 0.16742 -0.33904 6 1PX -0.00152 0.06308 0.05364 0.03928 0.04863 7 1PY -0.01137 0.07120 0.01114 -0.16977 -0.05829 8 1PZ -0.05514 0.04925 0.02277 0.03357 0.00314 9 3 C 1S 0.12208 -0.26228 -0.25377 -0.26373 -0.35630 10 1PX 0.03357 -0.00488 0.00989 0.11108 -0.06807 11 1PY -0.03010 0.07159 0.01765 -0.11344 -0.12595 12 1PZ -0.01255 0.01808 0.00649 0.07666 -0.13450 13 4 C 1S 0.09643 -0.29669 -0.24436 -0.34321 0.25808 14 1PX 0.03862 -0.04824 0.00090 0.09981 -0.08193 15 1PY -0.00443 0.03582 -0.00902 -0.13133 -0.13765 16 1PZ 0.01846 -0.03498 -0.02842 0.05440 -0.14811 17 5 C 1S 0.08534 -0.30689 -0.16310 0.07355 0.37935 18 1PX 0.02480 -0.03352 0.03790 0.08465 -0.03944 19 1PY 0.03187 -0.05137 -0.02830 -0.11769 0.01503 20 1PZ 0.02667 -0.07936 -0.05414 0.10503 0.00062 21 6 C 1S 0.07803 -0.28540 -0.14949 0.33857 0.18676 22 1PX 0.00908 -0.00764 0.01281 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0.01972 42 1PX 0.09401 0.01975 0.13308 -0.02330 -0.05902 43 1PY 0.16051 -0.01288 0.12024 -0.03724 -0.02313 44 1PZ 0.11542 -0.08211 0.09267 0.00980 0.00277 45 18 S 1S 0.61124 0.09345 0.11894 -0.00070 -0.01374 46 1PX -0.10421 0.14138 -0.14549 0.02206 0.02978 47 1PY 0.13468 0.27096 -0.30277 0.02925 0.03418 48 1PZ -0.12864 -0.01756 -0.14968 0.05174 -0.03987 49 1D 0 -0.03979 -0.02147 0.01106 -0.00167 -0.00920 50 1D+1 0.02007 -0.00941 0.03638 -0.00886 0.00191 51 1D-1 0.01504 -0.02116 0.04633 -0.00977 -0.00682 52 1D+2 -0.05943 -0.04308 0.01945 -0.00414 -0.00795 53 1D-2 0.05844 0.00229 0.02861 -0.00222 0.00452 54 19 O 1S 0.47367 0.42967 -0.33873 0.05216 0.09466 55 1PX -0.07204 -0.01597 0.00635 0.00252 0.00486 56 1PY -0.25709 -0.15232 0.07579 -0.01190 -0.02036 57 1PZ 0.02069 0.02007 -0.03885 0.01026 -0.00906 6 7 8 9 10 O O O O O Eigenvalues -- -0.89902 -0.84810 -0.77212 -0.74856 -0.71658 1 1 C 1S 0.29884 0.26216 -0.04294 -0.15155 0.21145 2 1PX 0.07650 -0.01664 0.08203 -0.01036 0.11089 3 1PY 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0.02688 -0.08065 -0.00923 -0.05515 0.13166 24 1PZ 0.19832 0.16182 -0.17869 -0.08844 0.07241 25 7 H 1S -0.13800 0.15017 0.18449 0.01926 0.16159 26 8 H 1S 0.15838 0.17142 -0.00708 -0.11080 0.18938 27 9 H 1S 0.11423 -0.11201 0.24348 0.04738 -0.06641 28 10 C 1S -0.31328 0.32635 0.18663 -0.00414 0.24493 29 1PX -0.01841 -0.05534 0.03913 0.02800 -0.09291 30 1PY 0.03382 0.06704 0.13312 0.01892 0.20270 31 1PZ 0.00025 -0.01790 0.10701 0.02077 0.00343 32 11 C 1S 0.37687 0.25394 0.17506 0.10573 -0.22436 33 1PX 0.01631 -0.06089 -0.11034 -0.06742 0.15783 34 1PY -0.00807 0.06979 -0.04447 0.01531 -0.12664 35 1PZ 0.01199 -0.02087 -0.14248 -0.05516 0.09107 36 12 H 1S -0.14883 -0.07830 0.24035 0.01714 0.07501 37 13 H 1S -0.11856 0.19703 -0.04711 0.08134 -0.18728 38 14 H 1S 0.16069 0.17271 0.08386 0.07087 -0.19840 39 15 H 1S 0.16672 0.11898 0.18435 0.08559 -0.14789 40 16 H 1S -0.12191 0.20298 0.08704 -0.00997 0.20651 41 17 O 1S -0.05034 0.05062 0.13606 -0.46262 -0.15586 42 1PX 0.06771 0.08124 -0.09731 0.18374 0.01982 43 1PY 0.04200 -0.00065 -0.08558 0.16076 0.08154 44 1PZ -0.00740 -0.02127 -0.03072 0.16083 0.04599 45 18 S 1S 0.04864 -0.00907 -0.07800 0.48625 0.16510 46 1PX -0.00663 0.04606 0.00325 -0.00175 0.02101 47 1PY -0.02472 -0.02008 0.01872 -0.05946 -0.01557 48 1PZ 0.02889 -0.06763 0.04456 0.06961 -0.00788 49 1D 0 0.00808 -0.00215 0.00032 0.00771 0.00094 50 1D+1 -0.00058 0.00781 -0.00486 -0.00258 0.00357 51 1D-1 0.00381 0.00578 -0.00430 0.00638 -0.00474 52 1D+2 0.00293 -0.01170 -0.00243 0.00997 0.00393 53 1D-2 -0.00062 0.00759 -0.00102 -0.00608 0.00178 54 19 O 1S -0.05659 0.04158 0.08330 -0.46897 -0.14906 55 1PX 0.00089 0.01635 0.00750 -0.04849 -0.00605 56 1PY -0.00396 -0.00395 0.03592 -0.22335 -0.09509 57 1PZ 0.00641 -0.01891 0.01488 0.05225 0.00175 11 12 13 14 15 O O O O O Eigenvalues -- -0.63357 -0.60732 -0.60121 -0.58670 -0.54655 1 1 C 1S -0.02568 0.00277 -0.16624 0.06212 -0.01402 2 1PX -0.13834 0.17889 -0.07001 -0.10965 0.13506 3 1PY 0.20493 0.20092 0.15808 0.16867 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0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.612406 Mulliken charges: 1 1 C -0.005655 2 C -0.345813 3 C 0.069544 4 C -0.021829 5 C 0.122776 6 C -0.339809 7 H 0.161016 8 H 0.136604 9 H 0.167762 10 C -0.357996 11 C -0.319905 12 H 0.143174 13 H 0.166724 14 H 0.161128 15 H 0.156597 16 H 0.158951 17 O -0.610804 18 S 1.169941 19 O -0.612406 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.130948 2 C -0.178052 3 C 0.069544 4 C -0.021829 5 C 0.265950 6 C -0.173085 10 C -0.038028 11 C -0.002180 17 O -0.610804 18 S 1.169941 19 O -0.612406 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6163 Y= -1.0775 Z= 1.4838 Tot= 1.9345 N-N= 3.495561533309D+02 E-N=-6.274460623326D+02 KE=-3.453934355050D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168416 -0.927401 2 O -1.107201 -1.027365 3 O -1.071316 -0.931060 4 O -1.014348 -1.021956 5 O -0.990057 -1.003305 6 O -0.899024 -0.909159 7 O -0.848095 -0.862476 8 O -0.772122 -0.773495 9 O -0.748557 -0.638219 10 O -0.716582 -0.719276 11 O -0.633575 -0.629357 12 O -0.607321 -0.580562 13 O -0.601209 -0.604203 14 O -0.586703 -0.497831 15 O -0.546549 -0.405675 16 O -0.539333 -0.464962 17 O -0.525061 -0.511777 18 O -0.518668 -0.434568 19 O -0.510340 -0.528884 20 O -0.490991 -0.485145 21 O -0.471886 -0.380364 22 O -0.453999 -0.435108 23 O -0.443491 -0.394730 24 O -0.433306 -0.382360 25 O -0.426189 -0.355264 26 O -0.402674 -0.386117 27 O -0.369111 -0.361206 28 O -0.350110 -0.281330 29 O -0.307681 -0.336516 30 V -0.030761 -0.281988 31 V -0.015052 -0.177738 32 V 0.022346 -0.140874 33 V 0.028401 -0.244966 34 V 0.044696 -0.247382 35 V 0.084176 -0.211999 36 V 0.101587 -0.068031 37 V 0.133937 -0.221183 38 V 0.138738 -0.224535 39 V 0.152076 -0.239693 40 V 0.166338 -0.180798 41 V 0.173055 -0.214225 42 V 0.188413 -0.249076 43 V 0.195941 -0.212900 44 V 0.208033 -0.210118 45 V 0.209868 -0.233969 46 V 0.211693 -0.217191 47 V 0.214691 -0.225423 48 V 0.219742 -0.241879 49 V 0.222782 -0.243507 50 V 0.227008 -0.244667 51 V 0.228419 -0.232250 52 V 0.238947 -0.253145 53 V 0.275042 -0.067951 54 V 0.285026 -0.126672 55 V 0.290425 -0.107164 56 V 0.297708 -0.108778 57 V 0.326588 -0.045362 Total kinetic energy from orbitals=-3.453934355050D+01 1|1| IMPERIAL COLLEGE-CHWS-264|FTS|RPM6|ZDO|C8H8O2S1|IA2514|24-Jan-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint inte gral=grid=ultrafine pop=full||Title Card Required||0,1|C,0.1317374364, -1.3112013824,1.5733115576|C,0.2670694843,0.0646025874,1.45800522|C,-0 .7308744108,0.835517688,0.6844136136|C,-1.4146616754,0.0804445851,-0.3 988204019|C,-0.9805427221,-1.3338482531,-0.5555097304|C,-0.5182095542, -2.0372756259,0.5542341773|H,-0.4982953141,2.6672089851,1.7555028273|H ,0.626390199,-1.8501214437,2.3819569548|H,0.8479111865,0.6259524994,2. 190514124|C,-0.9972473246,2.1187448162,0.9701932281|C,-2.3676189356,0. 5951270278,-1.1878211646|H,-1.2991598343,-1.8567120796,-1.4593525783|H ,-0.5185595772,-3.1216346959,0.5672768959|H,-2.7286063169,1.6109410334 ,-1.1007343889|H,-2.853024743,0.0393232559,-1.9772561362|H,-1.72325229 15,2.7130139744,0.4360583681|O,0.7530788496,-0.8525706027,-1.219289936 4|S,1.627526886,0.0279149608,-0.428430658|O,1.9737576579,1.3998436698, -0.6081429718||Version=EM64W-G09RevD.01|State=1-A|HF=0.0095354|RMSD=8. 561e-009|RMSF=5.239e-006|Dipole=-0.2704364,-0.4143671,0.5782971|PG=C01 [X(C8H8O2S1)]||@ THE MOST BEAUTIFUL EXPERIENCE WE CAN HAVE IS THE MYSTERIOUS. IT IS THE FUNDAMENTAL EMOTION WHICH STANDS AT AT THE CRADLE OF TRUE ART AND TRUE SCIENCE. -- ALBERT EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 37.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 24 14:33:06 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: "H:\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\extension\exo_TS_PM6_noeigen.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.1317374364,-1.3112013824,1.5733115576 C,0,0.2670694843,0.0646025874,1.45800522 C,0,-0.7308744108,0.835517688,0.6844136136 C,0,-1.4146616754,0.0804445851,-0.3988204019 C,0,-0.9805427221,-1.3338482531,-0.5555097304 C,0,-0.5182095542,-2.0372756259,0.5542341773 H,0,-0.4982953141,2.6672089851,1.7555028273 H,0,0.626390199,-1.8501214437,2.3819569548 H,0,0.8479111865,0.6259524994,2.190514124 C,0,-0.9972473246,2.1187448162,0.9701932281 C,0,-2.3676189356,0.5951270278,-1.1878211646 H,0,-1.2991598343,-1.8567120796,-1.4593525783 H,0,-0.5185595772,-3.1216346959,0.5672768959 H,0,-2.7286063169,1.6109410334,-1.1007343889 H,0,-2.853024743,0.0393232559,-1.9772561362 H,0,-1.7232522915,2.7130139744,0.4360583681 O,0,0.7530788496,-0.8525706027,-1.2192899364 S,0,1.627526886,0.0279149608,-0.428430658 O,0,1.9737576579,1.3998436698,-0.6081429718 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3872 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.41 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0904 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4794 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0904 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.487 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3414 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4877 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.34 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3929 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0917 calculate D2E/DX2 analytically ! ! R12 R(5,17) 1.9177 calculate D2E/DX2 analytically ! ! R13 R(6,13) 1.0844 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.08 calculate D2E/DX2 analytically ! ! R15 R(10,16) 1.0796 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0816 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.0806 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4715 calculate D2E/DX2 analytically ! ! R19 R(18,19) 1.4263 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.7086 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.5001 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 119.3788 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.634 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 120.4426 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.2522 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 115.2466 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 121.4031 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 123.3438 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 115.1681 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 124.1204 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.7074 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.541 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.2158 calculate D2E/DX2 analytically ! ! A15 A(4,5,17) 93.5355 calculate D2E/DX2 analytically ! ! A16 A(6,5,12) 120.9723 calculate D2E/DX2 analytically ! ! A17 A(6,5,17) 95.8803 calculate D2E/DX2 analytically ! ! A18 A(12,5,17) 95.5932 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 117.9551 calculate D2E/DX2 analytically ! ! A20 A(1,6,13) 120.4217 calculate D2E/DX2 analytically ! ! A21 A(5,6,13) 120.9612 calculate D2E/DX2 analytically ! ! A22 A(3,10,7) 123.2968 calculate D2E/DX2 analytically ! ! A23 A(3,10,16) 123.6917 calculate D2E/DX2 analytically ! ! A24 A(7,10,16) 113.0092 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 123.4152 calculate D2E/DX2 analytically ! ! A26 A(4,11,15) 123.5077 calculate D2E/DX2 analytically ! ! A27 A(14,11,15) 113.0771 calculate D2E/DX2 analytically ! ! A28 A(5,17,18) 120.0886 calculate D2E/DX2 analytically ! ! A29 A(17,18,19) 130.698 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 28.1619 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -174.2334 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -159.2539 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -1.6492 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.2785 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 172.0435 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -171.3893 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.6242 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -27.2687 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 151.8349 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 174.2155 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -6.6808 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.7706 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 178.4976 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -179.8547 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.5865 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 1.1345 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,16) -179.4582 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -179.836 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,16) -0.4287 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 29.3591 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -167.581 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,17) -69.4416 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,6) -149.9363 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,12) 13.1237 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,17) 111.263 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -0.349 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,15) 179.5305 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,14) 178.8806 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,15) -1.2399 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -30.4813 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 158.8058 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 167.1086 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -3.6042 calculate D2E/DX2 analytically ! ! D35 D(17,5,6,1) 66.9666 calculate D2E/DX2 analytically ! ! D36 D(17,5,6,13) -103.7463 calculate D2E/DX2 analytically ! ! D37 D(4,5,17,18) 55.9981 calculate D2E/DX2 analytically ! ! D38 D(6,5,17,18) -64.1981 calculate D2E/DX2 analytically ! ! D39 D(12,5,17,18) 173.8028 calculate D2E/DX2 analytically ! ! D40 D(5,17,18,19) -105.7024 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 0.131737 -1.311201 1.573312 2 6 0 0.267069 0.064603 1.458005 3 6 0 -0.730874 0.835518 0.684414 4 6 0 -1.414662 0.080445 -0.398820 5 6 0 -0.980543 -1.333848 -0.555510 6 6 0 -0.518210 -2.037276 0.554234 7 1 0 -0.498295 2.667209 1.755503 8 1 0 0.626390 -1.850121 2.381957 9 1 0 0.847911 0.625952 2.190514 10 6 0 -0.997247 2.118745 0.970193 11 6 0 -2.367619 0.595127 -1.187821 12 1 0 -1.299160 -1.856712 -1.459353 13 1 0 -0.518560 -3.121635 0.567277 14 1 0 -2.728606 1.610941 -1.100734 15 1 0 -2.853025 0.039323 -1.977256 16 1 0 -1.723252 2.713014 0.436058 17 8 0 0.753079 -0.852571 -1.219290 18 16 0 1.627527 0.027915 -0.428431 19 8 0 1.973758 1.399844 -0.608143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387244 0.000000 3 C 2.478435 1.479407 0.000000 4 C 2.866589 2.505249 1.486976 0.000000 5 C 2.401991 2.750717 2.511154 1.487695 0.000000 6 C 1.410012 2.418958 2.883594 2.489313 1.392872 7 H 4.032107 2.729075 2.134577 3.488866 4.645622 8 H 1.090424 2.156146 3.454921 3.952936 3.387843 9 H 2.155553 1.090440 2.191990 3.481590 3.837279 10 C 3.660996 2.460886 1.341379 2.490603 3.774712 11 C 4.183865 3.771397 2.498396 1.339981 2.458606 12 H 3.397367 3.828250 3.488092 2.211480 1.091712 13 H 2.170866 3.400400 3.964575 3.462608 2.161078 14 H 4.885796 4.232303 2.789080 2.135779 3.467676 15 H 4.831072 4.640759 3.495988 2.135893 2.722710 16 H 4.574783 3.466964 2.138103 2.778970 4.232247 17 O 2.897418 2.871467 2.945479 2.498557 1.917727 18 S 2.835064 2.326119 2.729964 3.042786 2.944924 19 O 3.937200 2.994098 3.050279 3.642254 4.025386 6 7 8 9 10 6 C 0.000000 7 H 4.855473 0.000000 8 H 2.164649 4.697195 0.000000 9 H 3.411229 2.483593 2.493324 0.000000 10 C 4.204165 1.080036 4.514551 2.668749 0.000000 11 C 3.658499 4.055989 5.261810 4.664090 2.975963 12 H 2.167261 5.607365 4.296911 4.908672 4.668844 13 H 1.084438 5.909569 2.494137 4.306571 5.277600 14 H 4.575397 3.774663 5.946772 4.959233 2.746673 15 H 4.021451 5.136538 5.888894 5.604585 4.056521 16 H 4.902178 1.800986 5.489039 3.747642 1.079601 17 O 2.482960 4.775372 3.739002 3.717766 4.084874 18 S 3.136053 4.031694 3.525276 2.797199 3.635541 19 O 4.401683 3.647476 4.617182 3.114309 3.440179 11 12 13 14 15 11 C 0.000000 12 H 2.688280 0.000000 13 H 4.507073 2.513283 0.000000 14 H 1.081561 3.767830 5.483050 0.000000 15 H 1.080622 2.505528 4.681456 1.803816 0.000000 16 H 2.745476 4.965363 5.959163 2.141736 3.774797 17 O 3.440287 2.297306 3.155557 4.266741 3.791302 18 S 4.106044 3.630443 3.939135 4.683360 4.740710 19 O 4.453218 4.694859 5.295000 4.732804 5.198395 16 17 18 19 16 H 0.000000 17 O 4.646051 0.000000 18 S 4.380048 1.471521 0.000000 19 O 4.059884 2.633805 1.426310 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.216396 -1.282976 1.585576 2 6 0 0.270277 0.097218 1.456698 3 6 0 -0.775414 0.800956 0.682147 4 6 0 -1.419857 -0.003205 -0.389821 5 6 0 -0.904541 -1.391115 -0.536066 6 6 0 -0.395605 -2.055592 0.577284 7 1 0 -0.644516 2.653324 1.734770 8 1 0 0.746277 -1.784237 2.396124 9 1 0 0.821336 0.698602 2.180391 10 6 0 -1.114877 2.069086 0.957658 11 6 0 -2.405720 0.447236 -1.177683 12 1 0 -1.197042 -1.940386 -1.433050 13 1 0 -0.332378 -3.137938 0.600374 14 1 0 -2.825084 1.440979 -1.097794 15 1 0 -2.862152 -0.143576 -1.958936 16 1 0 -1.877415 2.614700 0.422513 17 8 0 0.794179 -0.815632 -1.214922 18 16 0 1.619973 0.122066 -0.437644 19 8 0 1.884254 1.510111 -0.632184 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955666 1.1016688 0.9363954 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.408928923852 -2.424473380861 2.996304465884 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 0.510748961903 0.183714492370 2.752761218322 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 -1.465320088157 1.513586631645 1.289071252203 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -2.683141703557 -0.006055720067 -0.736654813833 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 -1.709335130219 -2.628827112994 -1.013018456271 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -0.747585602284 -3.884505786536 1.090908556100 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 -1.217957934588 5.014055314406 3.278240849819 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 1.410258815418 -3.371719088092 4.528017327655 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 1.552099827833 1.320166681631 4.120341393731 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -2.106811992006 3.910006119793 1.809711092732 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -4.546151531313 0.845152844763 -2.225498615835 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -2.262082143031 -3.666797533907 -2.708072862369 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -0.628103349880 -5.929844278316 1.134542921234 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -5.338635503595 2.723055048213 -2.074529704169 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 H15 Shell 15 S 6 bf 39 - 39 -5.408682659867 -0.271318973636 -3.701852578733 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 -3.547800264944 4.941067715863 0.798434435580 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 O17 Shell 17 SP 6 bf 41 - 44 1.500780864048 -1.541320869278 -2.295868924454 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 S18 Shell 18 SPD 6 bf 45 - 53 3.061304862586 0.230671094374 -0.827027440574 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 O19 Shell 19 SP 6 bf 54 - 57 3.560723433696 2.853697003675 -1.194654941720 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 349.5561533309 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: "H:\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\extension\exo_TS_PM6_noeigen.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) = 0.953540648652E-02 A.U. after 2 cycles NFock= 1 Conv=0.10D-08 -V/T= 1.0003 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=3.00D-01 Max=3.33D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=9.18D-02 Max=9.82D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.44D-02 Max=2.81D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.77D-03 Max=6.29D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=2.14D-03 Max=1.99D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=6.02D-04 Max=4.57D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.71D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.70D-05 Max=4.49D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.23D-05 Max=1.19D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 50 RMS=3.18D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=7.23D-07 Max=6.44D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.21D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.78D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=6.27D-09 Max=4.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.38 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 -- -1.16842 -1.10720 -1.07132 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89902 -0.84810 -0.77212 -0.74856 -0.71658 Alpha occ. eigenvalues -- -0.63357 -0.60732 -0.60121 -0.58670 -0.54655 Alpha occ. eigenvalues -- -0.53933 -0.52506 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47189 -0.45400 -0.44349 -0.43331 -0.42619 Alpha occ. eigenvalues -- -0.40267 -0.36911 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03076 -0.01505 0.02235 0.02840 0.04470 Alpha virt. eigenvalues -- 0.08418 0.10159 0.13394 0.13874 0.15208 Alpha virt. eigenvalues -- 0.16634 0.17305 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22701 0.22842 0.23895 0.27504 0.28503 Alpha virt. eigenvalues -- 0.29042 0.29771 0.32659 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16842 -1.10720 -1.07132 -1.01435 -0.99006 1 1 C 1S 0.09748 -0.28302 -0.16297 0.39602 -0.11300 2 1PX -0.00427 0.03992 0.03122 -0.01927 -0.03171 3 1PY 0.03262 -0.04339 -0.03447 -0.00730 -0.12224 4 1PZ -0.03771 0.08730 0.03377 -0.06432 -0.04833 5 2 C 1S 0.13612 -0.25189 -0.18787 0.16742 -0.33904 6 1PX -0.00152 0.06308 0.05364 0.03928 0.04863 7 1PY -0.01137 0.07120 0.01114 -0.16977 -0.05829 8 1PZ -0.05514 0.04925 0.02277 0.03357 0.00314 9 3 C 1S 0.12208 -0.26228 -0.25377 -0.26373 -0.35630 10 1PX 0.03357 -0.00488 0.00989 0.11108 -0.06807 11 1PY -0.03010 0.07159 0.01765 -0.11344 -0.12595 12 1PZ -0.01255 0.01808 0.00649 0.07666 -0.13450 13 4 C 1S 0.09643 -0.29669 -0.24436 -0.34321 0.25808 14 1PX 0.03862 -0.04824 0.00090 0.09981 -0.08193 15 1PY -0.00443 0.03582 -0.00902 -0.13133 -0.13765 16 1PZ 0.01846 -0.03498 -0.02842 0.05440 -0.14811 17 5 C 1S 0.08534 -0.30689 -0.16310 0.07355 0.37935 18 1PX 0.02480 -0.03352 0.03790 0.08465 -0.03944 19 1PY 0.03187 -0.05137 -0.02830 -0.11769 0.01503 20 1PZ 0.02667 -0.07936 -0.05414 0.10503 0.00062 21 6 C 1S 0.07803 -0.28540 -0.14949 0.33857 0.18676 22 1PX 0.00908 -0.00764 0.01281 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0.01972 42 1PX 0.09401 0.01975 0.13308 -0.02330 -0.05902 43 1PY 0.16051 -0.01288 0.12024 -0.03724 -0.02313 44 1PZ 0.11542 -0.08211 0.09267 0.00980 0.00277 45 18 S 1S 0.61124 0.09345 0.11894 -0.00070 -0.01374 46 1PX -0.10421 0.14138 -0.14549 0.02206 0.02978 47 1PY 0.13468 0.27096 -0.30277 0.02925 0.03418 48 1PZ -0.12864 -0.01756 -0.14968 0.05174 -0.03987 49 1D 0 -0.03979 -0.02147 0.01106 -0.00167 -0.00920 50 1D+1 0.02007 -0.00941 0.03638 -0.00886 0.00191 51 1D-1 0.01504 -0.02116 0.04633 -0.00977 -0.00682 52 1D+2 -0.05943 -0.04308 0.01945 -0.00414 -0.00795 53 1D-2 0.05844 0.00229 0.02861 -0.00222 0.00452 54 19 O 1S 0.47367 0.42967 -0.33873 0.05216 0.09466 55 1PX -0.07204 -0.01597 0.00635 0.00252 0.00486 56 1PY -0.25709 -0.15232 0.07579 -0.01190 -0.02036 57 1PZ 0.02069 0.02007 -0.03885 0.01026 -0.00906 6 7 8 9 10 O O O O O Eigenvalues -- -0.89902 -0.84810 -0.77212 -0.74856 -0.71658 1 1 C 1S 0.29884 0.26216 -0.04294 -0.15155 0.21145 2 1PX 0.07650 -0.01664 0.08203 -0.01036 0.11089 3 1PY 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0.02688 -0.08065 -0.00923 -0.05515 0.13166 24 1PZ 0.19832 0.16182 -0.17869 -0.08844 0.07241 25 7 H 1S -0.13800 0.15017 0.18449 0.01926 0.16159 26 8 H 1S 0.15838 0.17142 -0.00708 -0.11080 0.18938 27 9 H 1S 0.11423 -0.11201 0.24348 0.04738 -0.06641 28 10 C 1S -0.31328 0.32635 0.18663 -0.00414 0.24493 29 1PX -0.01841 -0.05534 0.03913 0.02800 -0.09291 30 1PY 0.03382 0.06704 0.13312 0.01892 0.20270 31 1PZ 0.00025 -0.01790 0.10701 0.02077 0.00343 32 11 C 1S 0.37687 0.25394 0.17506 0.10573 -0.22436 33 1PX 0.01631 -0.06089 -0.11034 -0.06742 0.15783 34 1PY -0.00807 0.06979 -0.04447 0.01531 -0.12664 35 1PZ 0.01199 -0.02087 -0.14248 -0.05516 0.09107 36 12 H 1S -0.14883 -0.07830 0.24035 0.01714 0.07501 37 13 H 1S -0.11856 0.19703 -0.04711 0.08134 -0.18728 38 14 H 1S 0.16069 0.17271 0.08386 0.07087 -0.19840 39 15 H 1S 0.16672 0.11898 0.18435 0.08559 -0.14789 40 16 H 1S -0.12191 0.20298 0.08704 -0.00997 0.20651 41 17 O 1S -0.05034 0.05062 0.13606 -0.46262 -0.15586 42 1PX 0.06771 0.08124 -0.09731 0.18374 0.01982 43 1PY 0.04200 -0.00065 -0.08558 0.16076 0.08154 44 1PZ -0.00740 -0.02127 -0.03072 0.16083 0.04599 45 18 S 1S 0.04864 -0.00907 -0.07800 0.48625 0.16510 46 1PX -0.00663 0.04606 0.00325 -0.00175 0.02101 47 1PY -0.02472 -0.02008 0.01872 -0.05946 -0.01557 48 1PZ 0.02889 -0.06763 0.04456 0.06961 -0.00788 49 1D 0 0.00808 -0.00215 0.00032 0.00771 0.00094 50 1D+1 -0.00058 0.00781 -0.00486 -0.00258 0.00357 51 1D-1 0.00381 0.00578 -0.00430 0.00638 -0.00474 52 1D+2 0.00293 -0.01170 -0.00243 0.00997 0.00393 53 1D-2 -0.00062 0.00759 -0.00102 -0.00608 0.00178 54 19 O 1S -0.05659 0.04158 0.08330 -0.46897 -0.14906 55 1PX 0.00089 0.01635 0.00750 -0.04849 -0.00605 56 1PY -0.00396 -0.00395 0.03592 -0.22335 -0.09509 57 1PZ 0.00641 -0.01891 0.01488 0.05225 0.00175 11 12 13 14 15 O O O O O Eigenvalues -- -0.63357 -0.60732 -0.60121 -0.58670 -0.54655 1 1 C 1S -0.02568 0.00277 -0.16624 0.06212 -0.01402 2 1PX -0.13834 0.17889 -0.07001 -0.10965 0.13506 3 1PY 0.20493 0.20092 0.15808 0.16867 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0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.612406 Mulliken charges: 1 1 C -0.005655 2 C -0.345813 3 C 0.069544 4 C -0.021829 5 C 0.122776 6 C -0.339809 7 H 0.161016 8 H 0.136604 9 H 0.167762 10 C -0.357996 11 C -0.319905 12 H 0.143174 13 H 0.166724 14 H 0.161128 15 H 0.156597 16 H 0.158951 17 O -0.610804 18 S 1.169941 19 O -0.612406 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.130948 2 C -0.178052 3 C 0.069544 4 C -0.021829 5 C 0.265950 6 C -0.173085 10 C -0.038028 11 C -0.002180 17 O -0.610804 18 S 1.169941 19 O -0.612406 APT charges: 1 1 C 0.316076 2 C -0.604868 3 C 0.124502 4 C -0.021213 5 C 0.317545 6 C -0.749273 7 H 0.213614 8 H 0.156110 9 H 0.180111 10 C -0.441850 11 C -0.384271 12 H 0.142612 13 H 0.217132 14 H 0.162703 15 H 0.211952 16 H 0.158400 17 O -0.518553 18 S 1.197356 19 O -0.678081 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.472186 2 C -0.424757 3 C 0.124502 4 C -0.021213 5 C 0.460157 6 C -0.532141 10 C -0.069835 11 C -0.009616 17 O -0.518553 18 S 1.197356 19 O -0.678081 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6163 Y= -1.0775 Z= 1.4838 Tot= 1.9345 N-N= 3.495561533309D+02 E-N=-6.274460623004D+02 KE=-3.453934355192D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168416 -0.927401 2 O -1.107201 -1.027365 3 O -1.071316 -0.931060 4 O -1.014348 -1.021956 5 O -0.990057 -1.003305 6 O -0.899024 -0.909159 7 O -0.848095 -0.862476 8 O -0.772122 -0.773495 9 O -0.748557 -0.638219 10 O -0.716582 -0.719276 11 O -0.633575 -0.629357 12 O -0.607321 -0.580562 13 O -0.601209 -0.604203 14 O -0.586703 -0.497831 15 O -0.546549 -0.405675 16 O -0.539333 -0.464962 17 O -0.525061 -0.511777 18 O -0.518668 -0.434568 19 O -0.510340 -0.528884 20 O -0.490991 -0.485145 21 O -0.471886 -0.380364 22 O -0.453999 -0.435108 23 O -0.443491 -0.394730 24 O -0.433306 -0.382360 25 O -0.426189 -0.355264 26 O -0.402674 -0.386117 27 O -0.369111 -0.361206 28 O -0.350110 -0.281330 29 O -0.307681 -0.336516 30 V -0.030761 -0.281988 31 V -0.015052 -0.177738 32 V 0.022346 -0.140874 33 V 0.028401 -0.244966 34 V 0.044696 -0.247382 35 V 0.084176 -0.211999 36 V 0.101587 -0.068031 37 V 0.133938 -0.221183 38 V 0.138738 -0.224535 39 V 0.152076 -0.239693 40 V 0.166338 -0.180798 41 V 0.173055 -0.214225 42 V 0.188413 -0.249076 43 V 0.195941 -0.212900 44 V 0.208033 -0.210118 45 V 0.209868 -0.233969 46 V 0.211693 -0.217191 47 V 0.214691 -0.225423 48 V 0.219742 -0.241879 49 V 0.222782 -0.243507 50 V 0.227008 -0.244667 51 V 0.228419 -0.232250 52 V 0.238947 -0.253145 53 V 0.275042 -0.067951 54 V 0.285026 -0.126672 55 V 0.290425 -0.107164 56 V 0.297708 -0.108778 57 V 0.326588 -0.045362 Total kinetic energy from orbitals=-3.453934355192D+01 Exact polarizability: 93.878 11.236 130.078 19.079 6.213 92.183 Approx polarizability: 69.782 17.952 123.284 17.782 5.499 75.203 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 --- -482.8977 -1.4756 -1.1036 -0.0712 0.0456 0.4534 Low frequencies --- 1.6006 53.3856 97.6206 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 31.9151990 14.0263534 46.6246795 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 -- -482.8977 53.3855 97.6206 Red. masses -- 9.3144 4.0849 6.4750 Frc consts -- 1.2797 0.0069 0.0364 IR Inten -- 36.8260 0.2385 1.9962 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.07 -0.05 0.04 0.01 0.03 -0.07 -0.11 0.02 2 6 0.24 0.05 -0.29 0.05 0.01 0.01 -0.02 -0.11 0.07 3 6 0.01 0.02 0.00 -0.01 -0.01 0.07 0.11 -0.02 -0.01 4 6 0.02 0.04 -0.02 0.07 0.04 -0.02 0.06 0.00 0.00 5 6 0.45 0.19 -0.24 -0.02 0.00 0.06 0.02 -0.01 -0.03 6 6 0.07 0.02 0.07 -0.02 0.01 0.07 -0.05 -0.06 -0.03 7 1 0.01 0.01 0.00 -0.21 -0.11 0.28 0.38 0.05 -0.17 8 1 -0.22 0.06 0.16 0.07 0.02 0.01 -0.13 -0.16 0.03 9 1 0.11 -0.02 -0.13 0.08 0.02 -0.03 -0.04 -0.16 0.13 10 6 -0.01 0.00 0.02 -0.15 -0.08 0.21 0.32 0.06 -0.14 11 6 -0.02 -0.02 0.01 0.25 0.14 -0.19 0.07 0.05 0.02 12 1 0.31 0.08 -0.14 -0.06 -0.03 0.08 0.03 0.03 -0.06 13 1 -0.28 0.01 0.07 -0.07 0.01 0.10 -0.07 -0.07 -0.07 14 1 -0.11 -0.06 0.09 0.35 0.19 -0.28 0.10 0.06 0.04 15 1 0.03 -0.01 -0.03 0.32 0.17 -0.25 0.04 0.07 0.01 16 1 -0.05 -0.01 0.06 -0.21 -0.10 0.28 0.45 0.15 -0.24 17 8 -0.36 -0.13 0.14 0.00 -0.09 0.02 0.10 -0.09 0.08 18 16 -0.07 -0.02 0.13 -0.02 -0.01 -0.04 -0.03 0.06 0.05 19 8 -0.04 -0.01 -0.01 -0.13 0.00 -0.14 -0.41 0.12 -0.07 4 5 6 A A A Frequencies -- 146.6768 181.2433 222.1918 Red. masses -- 6.8137 10.3110 5.5525 Frc consts -- 0.0864 0.1996 0.1615 IR Inten -- 5.2146 0.3184 14.9333 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.01 0.04 -0.12 -0.16 0.09 -0.03 0.02 0.09 2 6 0.06 -0.01 0.00 -0.11 -0.14 0.15 -0.22 0.03 0.28 3 6 0.04 -0.04 -0.01 -0.02 -0.10 0.08 -0.06 0.05 0.12 4 6 0.01 -0.07 0.03 0.01 -0.07 0.04 0.08 0.05 0.04 5 6 -0.04 -0.09 0.12 0.04 -0.06 0.00 0.22 0.10 -0.07 6 6 0.08 -0.05 0.10 -0.03 -0.12 0.01 0.22 0.05 -0.09 7 1 0.21 0.07 -0.21 0.11 -0.05 -0.02 -0.15 0.11 0.04 8 1 0.18 0.04 0.03 -0.20 -0.18 0.12 -0.07 0.00 0.10 9 1 0.07 0.03 -0.04 -0.18 -0.20 0.24 -0.30 0.02 0.34 10 6 0.14 0.02 -0.13 0.12 -0.04 -0.03 -0.03 0.10 -0.01 11 6 0.20 0.00 -0.17 0.11 -0.03 -0.06 0.06 0.00 0.04 12 1 -0.12 -0.16 0.19 0.07 -0.04 -0.02 0.19 0.12 -0.08 13 1 0.10 -0.04 0.13 -0.04 -0.12 -0.03 0.38 0.06 -0.21 14 1 0.32 0.06 -0.32 0.13 -0.02 -0.09 -0.07 -0.06 0.13 15 1 0.24 -0.01 -0.18 0.18 0.00 -0.12 0.17 0.02 -0.03 16 1 0.16 0.01 -0.17 0.23 0.02 -0.13 0.11 0.12 -0.20 17 8 -0.25 0.14 -0.13 -0.14 0.14 0.12 -0.04 -0.03 -0.16 18 16 -0.14 0.01 -0.08 -0.14 0.21 0.03 -0.05 -0.10 -0.05 19 8 0.00 0.03 0.33 0.39 0.03 -0.39 -0.05 -0.11 -0.04 7 8 9 A A A Frequencies -- 252.7978 296.5628 327.8723 Red. masses -- 4.6269 11.4229 3.0709 Frc consts -- 0.1742 0.5919 0.1945 IR Inten -- 13.9150 40.5871 16.2899 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.00 -0.16 -0.13 -0.01 0.11 0.02 0.04 -0.03 2 6 -0.02 0.02 -0.03 0.03 -0.02 -0.01 -0.01 0.03 -0.04 3 6 -0.10 -0.01 0.03 0.02 -0.02 -0.01 -0.02 0.06 -0.02 4 6 -0.13 -0.01 0.05 -0.03 -0.01 0.02 -0.01 0.05 -0.02 5 6 -0.13 0.00 0.03 -0.01 0.00 0.05 -0.03 0.03 0.01 6 6 0.18 -0.01 -0.12 -0.07 0.00 0.07 0.02 0.03 -0.03 7 1 0.07 0.11 -0.20 0.10 -0.06 0.04 0.32 -0.15 0.26 8 1 0.47 0.01 -0.30 -0.29 -0.01 0.22 0.05 0.05 -0.04 9 1 -0.10 0.04 0.03 0.02 -0.02 0.00 0.00 0.03 -0.04 10 6 0.00 0.04 -0.10 0.04 -0.03 0.06 0.16 0.06 0.19 11 6 0.00 0.11 -0.05 0.00 -0.15 -0.10 -0.04 -0.19 -0.12 12 1 -0.21 0.01 0.05 0.11 0.00 0.01 -0.04 0.03 0.02 13 1 0.38 -0.01 -0.24 -0.13 0.00 0.10 0.06 0.03 -0.04 14 1 0.11 0.16 -0.08 -0.05 -0.16 -0.27 -0.21 -0.25 -0.31 15 1 0.02 0.18 -0.11 0.11 -0.27 -0.07 0.10 -0.40 -0.06 16 1 -0.01 0.02 -0.12 0.01 -0.01 0.12 0.20 0.27 0.37 17 8 -0.04 0.03 0.08 -0.21 0.50 -0.21 0.08 -0.03 -0.07 18 16 -0.01 -0.05 0.17 0.27 -0.12 0.13 -0.09 0.00 0.06 19 8 -0.02 -0.07 -0.10 -0.20 -0.04 -0.21 0.02 -0.03 -0.01 10 11 12 A A A Frequencies -- 334.9865 401.4618 427.4795 Red. masses -- 7.2752 2.5836 3.0193 Frc consts -- 0.4810 0.2453 0.3251 IR Inten -- 72.0567 0.0325 2.6794 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 0.06 -0.08 0.06 0.12 -0.06 0.00 0.01 2 6 0.15 0.03 -0.06 -0.04 0.03 -0.05 0.05 0.00 -0.10 3 6 0.16 0.00 -0.11 -0.06 -0.07 -0.11 -0.16 -0.04 0.16 4 6 0.15 -0.04 -0.07 -0.11 -0.08 -0.06 -0.14 -0.07 0.18 5 6 -0.01 -0.09 -0.01 0.02 -0.06 0.00 0.05 0.02 -0.01 6 6 0.01 0.02 0.03 0.16 0.02 0.00 -0.05 -0.01 0.03 7 1 -0.24 -0.02 -0.02 0.32 -0.24 0.07 0.36 0.24 -0.39 8 1 -0.19 0.05 0.16 -0.27 0.14 0.28 -0.11 0.02 0.06 9 1 0.15 0.05 -0.07 -0.09 0.11 -0.07 0.17 0.00 -0.19 10 6 -0.08 -0.08 -0.06 0.10 -0.07 0.07 0.01 0.05 -0.04 11 6 0.03 0.11 0.16 -0.06 0.13 -0.02 0.05 0.02 -0.01 12 1 0.01 -0.11 0.01 0.07 -0.12 0.03 0.16 0.08 -0.08 13 1 0.00 0.02 0.12 0.40 0.03 -0.05 -0.10 -0.02 0.05 14 1 0.21 0.19 0.31 0.15 0.21 0.11 -0.09 -0.05 0.14 15 1 -0.26 0.23 0.25 -0.21 0.30 -0.05 0.38 0.19 -0.32 16 1 -0.17 -0.21 -0.08 0.07 0.10 0.30 -0.17 -0.05 0.12 17 8 0.16 0.08 -0.30 -0.01 -0.01 0.02 0.12 -0.02 -0.12 18 16 -0.21 -0.01 0.19 0.02 0.00 -0.02 0.00 0.01 0.00 19 8 0.01 -0.08 -0.07 0.00 0.01 0.01 0.02 0.01 0.00 13 14 15 A A A Frequencies -- 455.3178 490.9727 550.0955 Red. masses -- 2.7447 3.6166 3.3712 Frc consts -- 0.3353 0.5136 0.6010 IR Inten -- 7.1830 3.2491 3.2647 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.01 0.02 0.00 -0.05 0.15 -0.04 0.17 -0.09 2 6 -0.05 0.00 0.08 0.16 -0.06 0.09 0.06 0.14 0.14 3 6 -0.09 -0.13 0.01 0.12 -0.11 0.04 0.06 -0.06 0.01 4 6 -0.02 0.00 -0.13 -0.11 0.12 0.01 0.07 -0.10 0.01 5 6 0.08 0.04 -0.03 -0.07 0.17 0.01 -0.08 -0.10 -0.17 6 6 -0.11 0.10 0.12 0.06 0.17 -0.05 -0.06 0.12 -0.10 7 1 0.04 -0.21 0.10 -0.04 0.09 -0.24 0.34 0.04 -0.24 8 1 0.42 -0.03 -0.17 -0.21 -0.17 0.21 -0.08 0.03 -0.13 9 1 -0.08 0.10 0.02 0.16 -0.03 0.06 0.02 0.13 0.17 10 6 0.07 -0.09 -0.01 -0.01 -0.14 -0.08 0.05 -0.07 0.02 11 6 -0.08 0.06 -0.03 -0.10 -0.01 -0.12 0.07 -0.06 0.04 12 1 0.16 -0.07 0.01 -0.09 0.14 0.03 -0.10 -0.10 -0.16 13 1 -0.42 0.08 0.26 0.19 0.16 -0.26 0.00 0.13 0.07 14 1 -0.22 -0.02 0.24 -0.23 -0.06 -0.32 -0.15 -0.18 0.31 15 1 0.01 0.21 -0.20 0.06 -0.19 -0.08 0.31 0.09 -0.21 16 1 0.26 0.07 -0.12 -0.18 -0.39 -0.10 -0.23 -0.20 0.29 17 8 0.02 0.01 -0.05 0.03 -0.03 0.01 -0.06 0.02 0.08 18 16 0.00 0.00 0.01 -0.02 0.00 -0.01 -0.01 -0.01 0.00 19 8 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.02 0.00 16 17 18 A A A Frequencies -- 596.8084 603.7444 720.9586 Red. masses -- 1.1847 1.4056 3.5493 Frc consts -- 0.2486 0.3019 1.0870 IR Inten -- 5.4508 5.3353 5.5844 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.01 -0.01 0.05 -0.03 0.02 0.02 -0.07 2 6 0.06 0.02 -0.04 0.03 0.05 0.03 -0.02 0.03 0.07 3 6 -0.02 -0.02 0.04 -0.04 -0.05 0.06 0.22 0.08 -0.20 4 6 0.00 -0.01 0.01 -0.05 -0.06 0.07 -0.24 -0.09 0.20 5 6 -0.05 -0.02 0.00 0.02 0.00 -0.07 0.07 0.03 0.02 6 6 0.02 0.02 -0.02 -0.04 0.05 -0.02 -0.04 -0.05 0.02 7 1 -0.39 -0.18 0.36 -0.12 -0.09 0.13 -0.30 -0.17 0.30 8 1 -0.11 0.02 0.05 0.01 0.00 -0.07 0.06 0.02 -0.09 9 1 0.15 0.03 -0.12 0.08 0.05 -0.02 -0.27 -0.03 0.31 10 6 0.01 0.00 0.00 0.02 -0.02 0.00 -0.01 -0.03 0.01 11 6 0.01 -0.01 0.01 0.02 -0.01 0.00 0.00 0.03 -0.03 12 1 -0.08 -0.02 0.01 0.13 0.04 -0.13 0.32 0.15 -0.14 13 1 0.13 0.02 -0.04 -0.03 0.05 0.02 -0.10 -0.05 0.05 14 1 -0.20 -0.12 0.20 0.48 0.21 -0.43 -0.06 0.00 0.00 15 1 0.24 0.09 -0.20 -0.37 -0.21 0.38 0.30 0.16 -0.31 16 1 0.43 0.19 -0.42 0.21 0.07 -0.18 0.03 -0.02 -0.03 17 8 0.00 0.00 0.01 0.01 -0.01 -0.01 0.01 -0.02 -0.03 18 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 779.3130 823.6116 840.7423 Red. masses -- 1.4032 5.1096 2.8433 Frc consts -- 0.5021 2.0421 1.1841 IR Inten -- 112.2957 0.7741 1.6257 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.04 0.14 -0.15 0.23 -0.04 0.03 -0.01 2 6 0.00 -0.02 0.00 -0.09 -0.17 -0.09 -0.12 0.01 -0.11 3 6 0.02 0.02 -0.01 0.00 0.12 -0.12 -0.04 -0.10 -0.09 4 6 0.01 0.00 -0.02 -0.02 -0.14 0.10 0.09 0.04 0.10 5 6 0.03 0.00 0.01 -0.08 -0.03 -0.18 -0.01 0.15 0.07 6 6 -0.06 -0.01 0.02 0.00 0.30 -0.04 -0.06 0.05 0.02 7 1 0.00 0.02 -0.01 -0.03 -0.04 0.11 0.21 -0.39 0.01 8 1 0.35 -0.04 -0.23 0.13 -0.26 0.14 0.22 0.12 -0.13 9 1 0.37 0.02 -0.33 0.05 -0.03 -0.30 -0.28 0.10 -0.06 10 6 0.00 0.01 0.00 -0.06 0.12 0.00 0.00 -0.15 -0.07 11 6 0.00 0.00 -0.01 0.10 -0.08 0.06 0.12 -0.01 0.12 12 1 0.49 0.12 -0.21 -0.19 -0.15 -0.06 -0.17 0.21 0.08 13 1 0.44 0.01 -0.22 -0.25 0.26 -0.07 0.30 0.07 -0.31 14 1 -0.03 -0.01 0.05 0.27 0.00 0.16 -0.01 -0.07 -0.04 15 1 -0.01 0.02 -0.01 0.07 0.08 -0.03 0.29 -0.25 0.18 16 1 -0.05 -0.02 0.03 -0.07 0.26 0.17 0.05 0.04 0.09 17 8 0.02 0.07 0.08 0.00 0.01 0.03 -0.03 -0.04 -0.03 18 16 -0.03 -0.01 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 19 8 -0.02 -0.06 0.00 0.00 0.00 0.00 0.01 0.03 0.00 22 23 24 A A A Frequencies -- 856.1078 916.7963 947.1553 Red. masses -- 2.6351 1.4187 1.5576 Frc consts -- 1.1379 0.7026 0.8233 IR Inten -- 6.6322 2.7832 7.9027 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 -0.04 -0.07 0.02 0.03 0.02 0.00 0.04 2 6 -0.03 0.00 -0.05 -0.07 0.01 0.06 -0.03 -0.02 -0.05 3 6 -0.03 -0.04 -0.03 0.03 0.00 -0.03 0.00 0.00 0.01 4 6 0.01 0.03 0.05 -0.02 0.01 0.02 0.00 0.04 0.00 5 6 0.02 0.06 0.04 0.03 0.00 -0.01 -0.03 -0.12 -0.07 6 6 0.09 -0.02 -0.07 0.08 -0.04 -0.05 0.02 0.01 0.02 7 1 0.06 -0.15 0.02 0.01 -0.07 0.02 -0.08 0.14 -0.03 8 1 -0.38 0.10 0.27 0.28 0.01 -0.21 0.06 0.08 0.06 9 1 -0.03 0.06 -0.10 0.56 0.07 -0.48 -0.18 0.02 0.04 10 6 0.00 -0.05 -0.03 0.01 -0.02 -0.01 0.02 0.00 0.03 11 6 0.03 0.01 0.03 -0.01 0.03 0.01 -0.01 0.13 0.06 12 1 0.06 0.17 -0.04 -0.26 -0.03 0.10 0.29 -0.09 -0.18 13 1 -0.68 -0.04 0.28 -0.35 -0.05 0.21 0.06 0.01 0.19 14 1 -0.02 -0.01 -0.08 -0.09 0.00 -0.12 -0.42 -0.06 -0.45 15 1 0.09 -0.11 0.08 0.09 -0.07 0.01 0.36 -0.39 0.17 16 1 0.05 0.04 0.01 -0.05 -0.03 0.06 -0.01 -0.14 -0.09 17 8 0.10 0.14 0.13 -0.02 -0.03 -0.02 -0.01 -0.01 0.00 18 16 -0.05 -0.01 -0.05 0.01 0.00 0.02 0.00 0.00 0.00 19 8 -0.04 -0.14 0.01 0.01 0.04 -0.01 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 949.9001 980.5282 989.4020 Red. masses -- 1.5537 1.5749 1.5624 Frc consts -- 0.8260 0.8921 0.9011 IR Inten -- 4.4821 2.6569 47.8572 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 -0.01 -0.12 0.00 0.07 -0.05 0.00 0.05 2 6 0.08 0.01 0.10 0.11 0.00 -0.03 0.03 0.00 -0.02 3 6 -0.03 0.02 -0.02 -0.01 0.01 0.01 -0.01 0.00 0.01 4 6 0.01 0.01 -0.01 -0.02 0.00 0.00 0.03 0.01 -0.01 5 6 -0.01 -0.03 0.00 0.04 -0.02 -0.03 -0.12 0.01 0.06 6 6 -0.02 -0.03 0.00 0.03 0.00 -0.01 0.10 0.01 -0.05 7 1 0.30 -0.45 0.08 0.11 -0.11 -0.01 0.07 -0.02 -0.03 8 1 -0.23 -0.15 0.10 0.53 -0.09 -0.40 0.24 -0.01 -0.14 9 1 0.19 -0.03 0.02 -0.31 -0.12 0.39 -0.16 -0.01 0.14 10 6 -0.11 0.03 -0.10 -0.04 0.01 -0.02 -0.01 -0.01 0.00 11 6 -0.01 0.05 0.01 -0.02 0.02 0.00 0.02 -0.04 -0.02 12 1 0.16 0.02 -0.09 -0.31 -0.15 0.18 0.63 0.27 -0.35 13 1 0.06 -0.03 -0.04 -0.05 0.00 0.08 -0.39 -0.01 0.15 14 1 -0.15 -0.02 -0.13 -0.03 0.02 -0.11 0.07 -0.02 0.20 15 1 0.10 -0.12 0.06 0.03 -0.03 0.00 -0.11 0.08 -0.01 16 1 0.05 0.56 0.33 0.07 0.21 0.04 0.03 0.05 0.00 17 8 -0.01 -0.02 -0.01 0.04 0.04 0.03 -0.04 -0.04 -0.02 18 16 0.00 0.00 0.01 -0.01 0.01 -0.02 0.00 -0.01 0.01 19 8 0.00 0.02 0.00 -0.01 -0.05 0.01 0.01 0.05 0.00 28 29 30 A A A Frequencies -- 1028.5594 1039.6114 1138.6176 Red. masses -- 1.3860 1.3606 1.5365 Frc consts -- 0.8639 0.8664 1.1737 IR Inten -- 34.0319 102.9313 7.8878 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 0.11 2 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.06 0.05 0.04 3 6 0.04 0.02 -0.04 0.01 0.00 -0.01 -0.03 0.00 -0.04 4 6 -0.02 -0.01 0.02 0.04 0.02 -0.04 0.01 0.02 0.01 5 6 0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 -0.06 6 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.04 -0.12 -0.02 7 1 0.44 0.22 -0.43 0.16 0.07 -0.15 -0.06 0.09 -0.01 8 1 -0.03 0.01 0.02 -0.02 0.00 0.01 0.11 0.05 0.10 9 1 0.06 0.01 -0.06 0.03 0.01 -0.03 -0.27 0.59 -0.16 10 6 -0.11 -0.05 0.11 -0.04 -0.02 0.04 0.01 0.01 0.02 11 6 0.04 0.02 -0.04 -0.11 -0.06 0.11 0.00 0.00 0.00 12 1 -0.04 -0.01 0.02 0.06 0.01 -0.02 -0.33 0.47 -0.25 13 1 0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.08 -0.12 -0.23 14 1 -0.16 -0.08 0.14 0.45 0.22 -0.42 0.00 0.00 -0.01 15 1 -0.14 -0.08 0.14 0.44 0.23 -0.43 -0.02 0.03 -0.01 16 1 0.45 0.19 -0.44 0.15 0.07 -0.15 0.00 -0.02 -0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 19 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 31 32 33 A A A Frequencies -- 1146.1819 1168.0678 1182.6679 Red. masses -- 1.4810 9.6121 1.0942 Frc consts -- 1.1463 7.7269 0.9017 IR Inten -- 31.9922 180.9342 7.8271 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.01 0.00 -0.03 0.03 0.00 0.00 0.02 2 6 -0.05 -0.04 -0.03 0.01 0.05 0.04 -0.01 0.02 0.00 3 6 0.06 0.00 0.06 -0.01 0.00 -0.02 0.04 0.00 0.04 4 6 0.00 0.09 0.04 0.01 -0.04 -0.03 0.00 -0.03 -0.01 5 6 -0.02 -0.04 -0.08 -0.09 0.00 0.02 -0.02 0.00 -0.03 6 6 0.00 -0.02 0.03 0.03 -0.02 0.00 -0.01 -0.02 0.00 7 1 0.11 -0.18 0.02 0.00 0.10 -0.06 0.03 -0.05 0.01 8 1 0.14 0.44 0.20 0.02 -0.03 0.00 0.21 0.62 0.26 9 1 0.07 -0.23 0.05 0.02 0.24 -0.15 0.09 -0.17 0.09 10 6 -0.03 -0.03 -0.04 0.00 0.01 0.03 -0.01 0.00 -0.01 11 6 -0.02 -0.04 -0.04 0.01 0.01 0.02 0.00 0.01 0.00 12 1 -0.20 0.34 -0.24 0.24 -0.10 -0.03 0.07 -0.20 0.07 13 1 0.28 0.01 0.47 -0.31 -0.05 -0.52 -0.28 -0.05 -0.56 14 1 0.07 0.02 0.07 -0.01 -0.01 0.00 -0.03 0.00 -0.03 15 1 -0.15 0.16 -0.08 0.09 -0.07 0.02 0.00 -0.01 0.00 16 1 0.01 0.08 0.05 0.03 0.00 -0.03 0.01 0.04 0.03 17 8 0.00 -0.01 -0.01 -0.12 -0.15 -0.13 0.01 0.01 0.01 18 16 0.01 0.03 0.00 0.12 0.32 0.03 -0.01 -0.01 0.00 19 8 -0.01 -0.04 0.01 -0.10 -0.49 0.07 0.00 0.02 0.00 34 35 36 A A A Frequencies -- 1243.9481 1305.8644 1328.8569 Red. masses -- 1.3948 1.3363 1.2509 Frc consts -- 1.2717 1.3426 1.3015 IR Inten -- 0.6707 15.7662 19.1371 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 0.02 0.04 0.02 -0.02 0.01 -0.03 2 6 0.03 0.01 0.02 -0.05 0.05 -0.05 -0.02 -0.03 -0.02 3 6 -0.08 0.00 -0.08 0.03 0.02 0.04 0.06 -0.03 0.05 4 6 0.01 -0.11 -0.06 0.02 0.04 0.04 0.02 -0.08 -0.02 5 6 0.01 0.02 0.04 0.02 -0.09 0.00 0.01 0.01 0.04 6 6 0.00 0.02 0.01 0.02 0.01 0.05 0.01 0.04 0.01 7 1 -0.08 0.13 -0.02 0.24 -0.31 0.09 -0.25 0.32 -0.11 8 1 0.02 0.04 0.02 -0.13 -0.39 -0.15 -0.02 0.01 -0.03 9 1 0.30 -0.56 0.27 0.05 -0.17 0.06 -0.09 0.11 -0.08 10 6 0.02 0.02 0.03 -0.01 0.00 -0.01 0.00 -0.03 -0.02 11 6 0.01 0.03 0.03 0.00 -0.01 0.00 0.02 0.00 0.02 12 1 -0.25 0.55 -0.21 -0.07 0.14 -0.10 -0.06 0.16 -0.04 13 1 -0.02 0.02 -0.02 -0.19 -0.01 -0.40 -0.02 0.03 -0.02 14 1 -0.07 -0.02 -0.08 -0.19 -0.07 -0.23 -0.32 -0.12 -0.40 15 1 0.11 -0.11 0.05 -0.24 0.30 -0.09 -0.25 0.34 -0.09 16 1 -0.01 -0.08 -0.06 -0.06 -0.26 -0.19 0.10 0.41 0.31 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 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 -- 1344.5218 1371.1303 1433.9712 Red. masses -- 1.3759 2.4256 4.2646 Frc consts -- 1.4654 2.6867 5.1667 IR Inten -- 4.7734 26.3525 10.1708 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.01 0.02 0.00 0.04 0.11 -0.02 0.19 2 6 0.05 -0.03 0.04 0.04 0.04 0.04 -0.11 0.25 -0.11 3 6 -0.05 0.03 -0.04 -0.15 -0.03 -0.17 0.09 0.00 0.09 4 6 0.03 -0.06 0.00 0.02 0.19 0.12 0.00 -0.12 -0.05 5 6 -0.02 0.08 0.01 -0.01 -0.03 -0.06 -0.12 0.23 -0.12 6 6 -0.02 0.00 -0.05 -0.01 -0.05 -0.02 -0.04 -0.21 -0.04 7 1 0.23 -0.27 0.11 -0.31 0.36 -0.13 -0.01 0.01 -0.01 8 1 0.09 0.26 0.11 0.03 0.00 0.04 -0.05 -0.47 -0.03 9 1 -0.05 0.13 -0.04 0.22 -0.33 0.18 0.17 -0.31 0.20 10 6 -0.01 0.05 0.02 0.04 -0.07 0.01 0.01 -0.03 -0.01 11 6 0.04 -0.01 0.04 0.05 -0.06 0.02 0.02 0.00 0.02 12 1 0.08 -0.13 0.09 0.17 -0.35 0.10 0.09 -0.31 0.10 13 1 0.13 0.02 0.27 0.00 -0.04 -0.03 0.19 -0.15 0.34 14 1 -0.29 -0.12 -0.36 -0.08 -0.07 -0.12 -0.06 -0.04 -0.10 15 1 -0.23 0.33 -0.07 -0.26 0.36 -0.07 0.00 0.01 0.00 16 1 -0.10 -0.34 -0.27 0.07 0.15 0.14 0.04 0.07 0.08 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1491.2175 1600.3813 1761.1598 Red. masses -- 9.7046 8.6315 9.9170 Frc consts -- 12.7148 13.0252 18.1229 IR Inten -- 233.3611 50.8515 3.2620 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.41 0.25 0.02 0.46 -0.01 0.00 -0.02 -0.01 2 6 0.00 -0.22 -0.10 0.05 -0.43 0.05 0.04 -0.05 0.03 3 6 0.02 0.02 0.07 -0.02 -0.01 -0.03 -0.15 0.63 0.15 4 6 -0.03 0.01 -0.01 -0.01 -0.03 -0.02 -0.17 0.01 -0.17 5 6 0.21 -0.11 0.22 -0.16 0.22 -0.26 -0.01 -0.01 -0.01 6 6 -0.26 -0.06 -0.51 0.13 -0.21 0.28 0.01 0.00 0.02 7 1 0.01 -0.05 0.01 0.03 0.00 0.03 -0.11 -0.15 -0.19 8 1 -0.06 0.01 0.09 -0.18 -0.20 -0.21 0.00 0.00 0.03 9 1 -0.07 -0.28 0.12 -0.13 -0.02 -0.12 -0.06 0.12 -0.03 10 6 -0.01 -0.01 -0.02 -0.02 0.06 0.01 0.13 -0.49 -0.11 11 6 -0.02 0.02 -0.02 0.04 -0.02 0.03 0.12 -0.05 0.10 12 1 0.09 -0.15 0.24 0.00 -0.16 -0.07 -0.04 0.02 -0.04 13 1 -0.07 0.00 0.07 -0.13 -0.15 -0.28 -0.01 -0.01 0.00 14 1 0.02 0.03 0.03 0.01 -0.04 -0.03 0.03 -0.08 -0.01 15 1 0.00 -0.02 0.01 0.00 0.02 0.02 0.06 0.02 0.07 16 1 0.01 0.07 0.01 -0.05 0.00 -0.04 0.19 -0.14 0.14 17 8 -0.09 -0.07 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 18 16 0.01 0.02 0.03 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 43 44 45 A A A Frequencies -- 1767.6497 2723.0447 2728.1413 Red. masses -- 9.8021 1.0946 1.0950 Frc consts -- 18.0453 4.7818 4.8015 IR Inten -- 3.6626 37.0420 40.8764 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 0.00 0.01 3 6 -0.10 0.20 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.48 -0.24 0.38 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 -0.03 0.06 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.07 -0.02 -0.08 0.03 0.04 0.05 0.26 0.40 0.47 8 1 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.02 0.03 9 1 -0.04 0.01 -0.03 -0.01 -0.01 -0.01 -0.06 -0.07 -0.08 10 6 0.05 -0.17 -0.03 -0.01 0.00 -0.01 -0.06 0.00 -0.06 11 6 -0.39 0.18 -0.31 0.00 -0.08 -0.04 0.00 0.01 0.00 12 1 0.07 -0.09 0.03 -0.04 -0.08 -0.13 0.00 0.00 0.00 13 1 0.01 0.02 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 14 1 -0.09 0.27 0.03 -0.31 0.65 0.02 0.03 -0.07 0.00 15 1 -0.11 -0.17 -0.20 0.30 0.32 0.48 -0.03 -0.04 -0.05 16 1 0.07 -0.05 0.05 0.05 -0.04 0.04 0.50 -0.40 0.33 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 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 -- 2736.1301 2743.3541 2753.0387 Red. masses -- 1.0731 1.0700 1.0734 Frc consts -- 4.7335 4.7445 4.7933 IR Inten -- 96.1737 23.7516 127.2342 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.03 -0.04 -0.02 0.01 -0.03 2 6 0.00 0.00 -0.01 0.02 0.03 0.02 -0.03 -0.03 -0.04 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.02 -0.03 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 7 1 0.01 0.01 0.02 -0.02 -0.04 -0.04 0.00 0.00 0.00 8 1 -0.02 0.02 -0.02 0.39 -0.37 0.61 0.25 -0.25 0.40 9 1 0.05 0.06 0.07 -0.28 -0.30 -0.36 0.41 0.45 0.53 10 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.26 0.48 0.80 0.03 0.05 0.09 -0.01 -0.02 -0.03 13 1 0.01 -0.14 0.00 -0.01 0.10 0.00 -0.01 0.23 -0.01 14 1 -0.06 0.12 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 15 1 0.04 0.04 0.06 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 -0.01 0.01 -0.05 0.04 -0.03 0.07 -0.06 0.05 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 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 -- 2771.0449 2779.5145 2788.2661 Red. masses -- 1.0745 1.0551 1.0544 Frc consts -- 4.8613 4.8026 4.8297 IR Inten -- 213.3585 220.5339 122.7288 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.07 0.00 0.00 0.01 0.00 0.00 0.01 0.00 7 1 0.01 0.01 0.01 -0.15 -0.18 -0.24 0.28 0.35 0.47 8 1 -0.10 0.10 -0.16 0.01 -0.01 0.01 0.02 -0.02 0.04 9 1 -0.05 -0.06 -0.07 0.00 0.00 0.00 0.03 0.04 0.05 10 6 0.00 0.00 0.00 -0.01 0.03 0.01 0.01 -0.05 -0.01 11 6 0.01 0.00 0.01 0.04 -0.02 0.04 0.02 -0.01 0.02 12 1 0.04 0.07 0.11 -0.01 -0.02 -0.04 -0.01 -0.02 -0.03 13 1 -0.05 0.94 -0.03 0.01 -0.13 0.00 0.00 -0.08 0.00 14 1 -0.04 0.11 0.01 -0.23 0.54 0.04 -0.12 0.28 0.02 15 1 -0.05 -0.07 -0.09 -0.28 -0.35 -0.47 -0.14 -0.18 -0.24 16 1 -0.02 0.02 -0.01 0.22 -0.16 0.16 -0.42 0.30 -0.30 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 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 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 16 and mass 31.97207 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 -- 1393.013081638.188611927.32823 X 0.99028 -0.11568 0.07723 Y 0.11417 0.99318 0.02372 Z -0.07944 -0.01468 0.99673 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06218 0.05287 0.04494 Rotational constants (GHZ): 1.29557 1.10167 0.93640 1 imaginary frequencies ignored. Zero-point vibrational energy 344636.2 (Joules/Mol) 82.37003 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.81 140.45 211.03 260.77 319.68 (Kelvin) 363.72 426.69 471.73 481.97 577.61 615.05 655.10 706.40 791.46 858.67 868.65 1037.30 1121.26 1184.99 1209.64 1231.75 1319.06 1362.74 1366.69 1410.76 1423.53 1479.87 1495.77 1638.21 1649.10 1680.59 1701.59 1789.76 1878.85 1911.93 1934.46 1972.75 2063.16 2145.53 2302.59 2533.91 2543.25 3917.85 3925.18 3936.68 3947.07 3961.00 3986.91 3999.10 4011.69 Zero-point correction= 0.131265 (Hartree/Particle) Thermal correction to Energy= 0.141519 Thermal correction to Enthalpy= 0.142463 Thermal correction to Gibbs Free Energy= 0.095519 Sum of electronic and zero-point Energies= 0.140800 Sum of electronic and thermal Energies= 0.151054 Sum of electronic and thermal Enthalpies= 0.151999 Sum of electronic and thermal Free Energies= 0.105055 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.804 38.811 98.802 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.865 Vibrational 87.027 32.850 27.671 Vibration 1 0.596 1.976 4.688 Vibration 2 0.603 1.951 3.501 Vibration 3 0.617 1.906 2.715 Vibration 4 0.630 1.865 2.316 Vibration 5 0.648 1.807 1.941 Vibration 6 0.664 1.758 1.711 Vibration 7 0.690 1.680 1.436 Vibration 8 0.711 1.620 1.271 Vibration 9 0.716 1.606 1.236 Vibration 10 0.767 1.467 0.957 Vibration 11 0.789 1.410 0.867 Vibration 12 0.814 1.349 0.780 Vibration 13 0.847 1.270 0.681 Vibration 14 0.905 1.139 0.544 Vibration 15 0.955 1.039 0.455 Vibration 16 0.962 1.024 0.443 Q Log10(Q) Ln(Q) Total Bot 0.115954D-43 -43.935713 -101.165718 Total V=0 0.276609D+17 16.441866 37.858795 Vib (Bot) 0.180422D-57 -57.743711 -132.959809 Vib (Bot) 1 0.387095D+01 0.587818 1.353501 Vib (Bot) 2 0.210325D+01 0.322892 0.743486 Vib (Bot) 3 0.138373D+01 0.141052 0.324784 Vib (Bot) 4 0.110771D+01 0.044425 0.102291 Vib (Bot) 5 0.889417D+00 -0.050894 -0.117189 Vib (Bot) 6 0.771019D+00 -0.112935 -0.260043 Vib (Bot) 7 0.642505D+00 -0.192124 -0.442381 Vib (Bot) 8 0.570619D+00 -0.243654 -0.561034 Vib (Bot) 9 0.556053D+00 -0.254884 -0.586891 Vib (Bot) 10 0.443493D+00 -0.353113 -0.813073 Vib (Bot) 11 0.408396D+00 -0.388919 -0.895519 Vib (Bot) 12 0.375002D+00 -0.425966 -0.980824 Vib (Bot) 13 0.337422D+00 -0.471826 -1.086420 Vib (Bot) 14 0.285256D+00 -0.544765 -1.254368 Vib (Bot) 15 0.251018D+00 -0.600295 -1.382230 Vib (Bot) 16 0.246370D+00 -0.608412 -1.400922 Vib (V=0) 0.430396D+03 2.633868 6.064705 Vib (V=0) 1 0.440311D+01 0.643760 1.482311 Vib (V=0) 2 0.266187D+01 0.425187 0.979029 Vib (V=0) 3 0.197130D+01 0.294752 0.678692 Vib (V=0) 4 0.171532D+01 0.234346 0.539602 Vib (V=0) 5 0.152033D+01 0.181936 0.418924 Vib (V=0) 6 0.141895D+01 0.151967 0.349917 Vib (V=0) 7 0.131413D+01 0.118639 0.273177 Vib (V=0) 8 0.125869D+01 0.099918 0.230069 Vib (V=0) 9 0.124779D+01 0.096143 0.221377 Vib (V=0) 10 0.116835D+01 0.067571 0.155589 Vib (V=0) 11 0.114559D+01 0.059029 0.135920 Vib (V=0) 12 0.112500D+01 0.051153 0.117784 Vib (V=0) 13 0.110320D+01 0.042655 0.098218 Vib (V=0) 14 0.107565D+01 0.031670 0.072924 Vib (V=0) 15 0.105947D+01 0.025090 0.057772 Vib (V=0) 16 0.105740D+01 0.024241 0.055816 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.750730D+06 5.875484 13.528801 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001115 -0.000013385 -0.000003171 2 6 0.000003290 0.000014080 -0.000006355 3 6 -0.000002105 0.000000409 -0.000001083 4 6 -0.000001938 0.000001998 0.000001355 5 6 -0.000003829 0.000005544 -0.000004672 6 6 0.000014484 -0.000004039 0.000009478 7 1 -0.000000145 -0.000000014 0.000000041 8 1 -0.000000925 0.000000031 0.000000611 9 1 0.000001178 0.000000081 0.000000041 10 6 -0.000001595 -0.000000300 0.000002257 11 6 0.000001978 0.000001034 -0.000001967 12 1 0.000000663 -0.000000453 -0.000001117 13 1 -0.000002459 -0.000000488 0.000001567 14 1 -0.000000044 0.000000090 -0.000000260 15 1 0.000000021 0.000000043 -0.000000027 16 1 0.000000335 0.000000341 -0.000000315 17 8 -0.000011872 -0.000008739 -0.000013536 18 16 0.000004059 0.000004189 0.000016140 19 8 0.000000018 -0.000000421 0.000001012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016140 RMS 0.000005240 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027956 RMS 0.000004692 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 --- -0.07499 0.00215 0.01082 0.01161 0.01249 Eigenvalues --- 0.01688 0.01837 0.01926 0.01959 0.02071 Eigenvalues --- 0.02530 0.02975 0.04214 0.04429 0.04713 Eigenvalues --- 0.05446 0.07219 0.07904 0.08495 0.08532 Eigenvalues --- 0.08610 0.10138 0.10339 0.10663 0.10776 Eigenvalues --- 0.10853 0.13988 0.14735 0.15126 0.16088 Eigenvalues --- 0.18493 0.22370 0.25907 0.26452 0.26828 Eigenvalues --- 0.26897 0.27044 0.27599 0.27924 0.28068 Eigenvalues --- 0.28529 0.36633 0.37091 0.39170 0.44804 Eigenvalues --- 0.50192 0.53860 0.62495 0.75610 0.76644 Eigenvalues --- 0.81656 Eigenvectors required to have negative eigenvalues: R12 R18 D9 D1 R2 1 0.76459 -0.23255 0.18914 -0.18346 0.16939 D3 R10 R1 D31 D10 1 -0.16460 -0.16228 -0.15561 0.15019 0.14112 Angle between quadratic step and forces= 82.24 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038303 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62151 0.00001 0.00000 0.00001 0.00001 2.62153 R2 2.66454 0.00000 0.00000 0.00000 0.00000 2.66454 R3 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R4 2.79567 0.00000 0.00000 0.00001 0.00001 2.79568 R5 2.06063 0.00000 0.00000 0.00000 0.00000 2.06064 R6 2.80998 0.00000 0.00000 0.00000 0.00000 2.80997 R7 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R8 2.81134 0.00000 0.00000 -0.00001 -0.00001 2.81132 R9 2.53220 0.00000 0.00000 0.00001 0.00001 2.53220 R10 2.63215 0.00001 0.00000 0.00000 0.00000 2.63214 R11 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R12 3.62398 -0.00001 0.00000 0.00027 0.00027 3.62425 R13 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R14 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R15 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R16 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R17 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R18 2.78077 0.00001 0.00000 0.00002 0.00002 2.78079 R19 2.69534 0.00000 0.00000 0.00000 0.00000 2.69534 A1 2.08931 0.00000 0.00000 -0.00001 -0.00001 2.08930 A2 2.10312 0.00000 0.00000 0.00001 0.00001 2.10313 A3 2.08355 0.00000 0.00000 0.00001 0.00001 2.08356 A4 2.08801 0.00000 0.00000 -0.00003 -0.00003 2.08798 A5 2.10212 0.00000 0.00000 0.00000 0.00000 2.10212 A6 2.02898 0.00000 0.00000 0.00001 0.00001 2.02899 A7 2.01143 0.00000 0.00000 0.00000 0.00000 2.01144 A8 2.11888 0.00000 0.00000 -0.00002 -0.00002 2.11887 A9 2.15276 0.00000 0.00000 0.00001 0.00001 2.15277 A10 2.01006 0.00000 0.00000 0.00001 0.00001 2.01007 A11 2.16631 0.00000 0.00000 -0.00001 -0.00001 2.16630 A12 2.10674 0.00000 0.00000 0.00000 0.00000 2.10675 A13 2.08638 0.00000 0.00000 0.00008 0.00008 2.08647 A14 2.04580 0.00000 0.00000 -0.00001 -0.00001 2.04579 A15 1.63250 0.00000 0.00000 -0.00015 -0.00015 1.63235 A16 2.11136 0.00000 0.00000 -0.00002 -0.00002 2.11134 A17 1.67343 -0.00001 0.00000 -0.00003 -0.00003 1.67340 A18 1.66842 0.00001 0.00000 -0.00001 -0.00001 1.66841 A19 2.05870 0.00000 0.00000 0.00002 0.00002 2.05872 A20 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A21 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A22 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A23 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A24 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A25 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A26 2.15562 0.00000 0.00000 0.00000 0.00000 2.15561 A27 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A28 2.09594 -0.00003 0.00000 -0.00011 -0.00011 2.09583 A29 2.28111 0.00000 0.00000 -0.00003 -0.00003 2.28108 D1 0.49152 0.00000 0.00000 0.00004 0.00004 0.49156 D2 -3.04095 0.00000 0.00000 0.00000 0.00000 -3.04095 D3 -2.77951 0.00000 0.00000 0.00006 0.00006 -2.77944 D4 -0.02878 0.00000 0.00000 0.00002 0.00002 -0.02877 D5 0.02231 0.00000 0.00000 0.00002 0.00002 0.02233 D6 3.00273 0.00000 0.00000 0.00011 0.00011 3.00284 D7 -2.99131 0.00000 0.00000 0.00000 0.00000 -2.99131 D8 -0.01089 0.00000 0.00000 0.00009 0.00009 -0.01080 D9 -0.47593 0.00000 0.00000 -0.00032 -0.00032 -0.47625 D10 2.65002 0.00000 0.00000 -0.00039 -0.00039 2.64963 D11 3.04063 0.00000 0.00000 -0.00028 -0.00028 3.04035 D12 -0.11660 0.00000 0.00000 -0.00035 -0.00035 -0.11695 D13 -0.01345 0.00000 0.00000 0.00051 0.00051 -0.01294 D14 3.11537 0.00001 0.00000 0.00065 0.00065 3.11602 D15 -3.13906 0.00000 0.00000 0.00058 0.00058 -3.13848 D16 -0.01024 0.00000 0.00000 0.00072 0.00072 -0.00952 D17 0.01980 0.00000 0.00000 0.00005 0.00005 0.01985 D18 -3.13214 0.00000 0.00000 0.00006 0.00006 -3.13208 D19 -3.13873 0.00000 0.00000 -0.00002 -0.00002 -3.13875 D20 -0.00748 0.00000 0.00000 -0.00002 -0.00002 -0.00750 D21 0.51241 0.00000 0.00000 -0.00046 -0.00046 0.51195 D22 -2.92484 0.00000 0.00000 -0.00026 -0.00026 -2.92510 D23 -1.21199 0.00001 0.00000 -0.00035 -0.00035 -1.21234 D24 -2.61688 0.00000 0.00000 -0.00060 -0.00060 -2.61748 D25 0.22905 0.00000 0.00000 -0.00040 -0.00040 0.22865 D26 1.94191 0.00001 0.00000 -0.00049 -0.00049 1.94142 D27 -0.00609 0.00000 0.00000 -0.00003 -0.00003 -0.00612 D28 3.13340 0.00000 0.00000 -0.00004 -0.00004 3.13336 D29 3.12206 0.00000 0.00000 0.00012 0.00012 3.12218 D30 -0.02164 0.00000 0.00000 0.00011 0.00011 -0.02153 D31 -0.53200 0.00000 0.00000 0.00019 0.00019 -0.53181 D32 2.77168 0.00000 0.00000 0.00009 0.00009 2.77177 D33 2.91660 0.00000 0.00000 -0.00002 -0.00002 2.91657 D34 -0.06291 0.00000 0.00000 -0.00012 -0.00012 -0.06303 D35 1.16879 0.00000 0.00000 0.00001 0.00001 1.16880 D36 -1.81071 0.00000 0.00000 -0.00009 -0.00009 -1.81080 D37 0.97735 0.00001 0.00000 0.00015 0.00015 0.97750 D38 -1.12047 0.00001 0.00000 0.00009 0.00009 -1.12037 D39 3.03343 0.00000 0.00000 0.00012 0.00012 3.03355 D40 -1.84485 0.00000 0.00000 -0.00009 -0.00009 -1.84495 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001127 0.001800 YES RMS Displacement 0.000383 0.001200 YES Predicted change in Energy=-5.527892D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3872 -DE/DX = 0.0 ! ! R2 R(1,6) 1.41 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0904 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4794 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0904 -DE/DX = 0.0 ! ! R6 R(3,4) 1.487 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3414 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4877 -DE/DX = 0.0 ! ! R9 R(4,11) 1.34 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3929 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0917 -DE/DX = 0.0 ! ! R12 R(5,17) 1.9177 -DE/DX = 0.0 ! ! R13 R(6,13) 1.0844 -DE/DX = 0.0 ! ! R14 R(7,10) 1.08 -DE/DX = 0.0 ! ! R15 R(10,16) 1.0796 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0816 -DE/DX = 0.0 ! ! R17 R(11,15) 1.0806 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4715 -DE/DX = 0.0 ! ! R19 R(18,19) 1.4263 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.7086 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.5001 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.3788 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.634 -DE/DX = 0.0 ! ! A5 A(1,2,9) 120.4426 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.2522 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.2466 -DE/DX = 0.0 ! ! A8 A(2,3,10) 121.4031 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.3438 -DE/DX = 0.0 ! ! A10 A(3,4,5) 115.1681 -DE/DX = 0.0 ! ! A11 A(3,4,11) 124.1204 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.7074 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.541 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.2158 -DE/DX = 0.0 ! ! A15 A(4,5,17) 93.5355 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.9723 -DE/DX = 0.0 ! ! A17 A(6,5,17) 95.8803 -DE/DX = 0.0 ! ! A18 A(12,5,17) 95.5932 -DE/DX = 0.0 ! ! A19 A(1,6,5) 117.9551 -DE/DX = 0.0 ! ! A20 A(1,6,13) 120.4217 -DE/DX = 0.0 ! ! A21 A(5,6,13) 120.9612 -DE/DX = 0.0 ! ! A22 A(3,10,7) 123.2968 -DE/DX = 0.0 ! ! A23 A(3,10,16) 123.6917 -DE/DX = 0.0 ! ! A24 A(7,10,16) 113.0092 -DE/DX = 0.0 ! ! A25 A(4,11,14) 123.4152 -DE/DX = 0.0 ! ! A26 A(4,11,15) 123.5077 -DE/DX = 0.0 ! ! A27 A(14,11,15) 113.0771 -DE/DX = 0.0 ! ! A28 A(5,17,18) 120.0886 -DE/DX = 0.0 ! ! A29 A(17,18,19) 130.698 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 28.1619 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -174.2334 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -159.2539 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -1.6492 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.2785 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 172.0435 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -171.3893 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.6242 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -27.2687 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 151.8349 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 174.2155 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -6.6808 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.7706 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 178.4976 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -179.8547 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -0.5865 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 1.1345 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) -179.4582 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -179.836 -DE/DX = 0.0 ! ! D20 D(4,3,10,16) -0.4287 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 29.3591 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -167.581 -DE/DX = 0.0 ! ! D23 D(3,4,5,17) -69.4416 -DE/DX = 0.0 ! ! D24 D(11,4,5,6) -149.9363 -DE/DX = 0.0 ! ! D25 D(11,4,5,12) 13.1237 -DE/DX = 0.0 ! ! D26 D(11,4,5,17) 111.263 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -0.349 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) 179.5305 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) 178.8806 -DE/DX = 0.0 ! ! D30 D(5,4,11,15) -1.2399 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -30.4813 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 158.8058 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 167.1086 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -3.6042 -DE/DX = 0.0 ! ! D35 D(17,5,6,1) 66.9666 -DE/DX = 0.0 ! ! D36 D(17,5,6,13) -103.7463 -DE/DX = 0.0 ! ! D37 D(4,5,17,18) 55.9981 -DE/DX = 0.0 ! ! D38 D(6,5,17,18) -64.1981 -DE/DX = 0.0 ! ! D39 D(12,5,17,18) 173.8028 -DE/DX = 0.0 ! ! D40 D(5,17,18,19) -105.7024 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-264|Freq|RPM6|ZDO|C8H8O2S1|IA2514|24-Jan-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,0.1317374364,-1.3112013824,1.5733115576|C,0. 2670694843,0.0646025874,1.45800522|C,-0.7308744108,0.835517688,0.68441 36136|C,-1.4146616754,0.0804445851,-0.3988204019|C,-0.9805427221,-1.33 38482531,-0.5555097304|C,-0.5182095542,-2.0372756259,0.5542341773|H,-0 .4982953141,2.6672089851,1.7555028273|H,0.626390199,-1.8501214437,2.38 19569548|H,0.8479111865,0.6259524994,2.190514124|C,-0.9972473246,2.118 7448162,0.9701932281|C,-2.3676189356,0.5951270278,-1.1878211646|H,-1.2 991598343,-1.8567120796,-1.4593525783|H,-0.5185595772,-3.1216346959,0. 5672768959|H,-2.7286063169,1.6109410334,-1.1007343889|H,-2.853024743,0 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IT IS THE FUNDAMENTAL EMOTION WHICH STANDS AT AT THE CRADLE OF TRUE ART AND TRUE SCIENCE. -- ALBERT EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 24 14:33:13 2017.