Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7524. 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 26-Feb-2018 ****************************************** %chk=H:\2017-2018 labs\computational\excercise 3\diels alder\endo\5\ts.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integral= grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.82954 0.21577 0.67107 C -1.9176 1.20908 0.44779 C -0.72808 0.96475 -0.32634 C -0.47014 -0.35947 -0.79728 C -1.44276 -1.38345 -0.52563 C -2.586 -1.10256 0.1716 H 0.20097 2.88468 0.10104 H -3.74063 0.40052 1.23624 H -2.07781 2.21437 0.83806 C 0.22538 1.984 -0.50203 C 0.79185 -0.69167 -1.36675 H -1.23976 -2.39203 -0.88416 H -3.32722 -1.87786 0.36851 H 1.23743 -0.01069 -2.0909 O 1.82617 1.14832 0.35768 S 2.06415 -0.33626 0.24938 H 0.95987 -1.72569 -1.66308 H 0.85458 2.04369 -1.38464 O 1.65477 -1.29527 1.24911 Add virtual bond connecting atoms O15 and C10 Dist= 3.78D+00. Add virtual bond connecting atoms S16 and C11 Dist= 3.94D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3668 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4306 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.088 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4401 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0902 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4289 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4067 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4382 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.4238 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3682 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0905 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0842 calculate D2E/DX2 analytically ! ! R14 R(10,15) 2.0 calculate D2E/DX2 analytically ! ! R15 R(10,18) 1.0856 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0893 calculate D2E/DX2 analytically ! ! R17 R(11,16) 2.0873 calculate D2E/DX2 analytically ! ! R18 R(11,17) 1.0887 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.5074 calculate D2E/DX2 analytically ! ! R20 R(16,19) 1.4446 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9392 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.3446 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 118.7115 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.0384 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 120.9049 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 118.05 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.9135 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.2689 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.5274 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.3911 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.5323 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.5877 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.0094 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 118.0964 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 120.8925 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.6183 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 118.4495 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.9294 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.1431 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 100.7233 calculate D2E/DX2 analytically ! ! A21 A(3,10,18) 122.2919 calculate D2E/DX2 analytically ! ! A22 A(7,10,15) 97.2404 calculate D2E/DX2 analytically ! ! A23 A(7,10,18) 114.8107 calculate D2E/DX2 analytically ! ! A24 A(15,10,18) 84.7531 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 118.8534 calculate D2E/DX2 analytically ! ! A26 A(4,11,16) 101.0032 calculate D2E/DX2 analytically ! ! A27 A(4,11,17) 117.8562 calculate D2E/DX2 analytically ! ! A28 A(14,11,16) 99.1452 calculate D2E/DX2 analytically ! ! A29 A(14,11,17) 110.4669 calculate D2E/DX2 analytically ! ! A30 A(16,11,17) 106.1641 calculate D2E/DX2 analytically ! ! A31 A(10,15,16) 120.4633 calculate D2E/DX2 analytically ! ! A32 A(11,16,15) 97.3011 calculate D2E/DX2 analytically ! ! A33 A(11,16,19) 104.4809 calculate D2E/DX2 analytically ! ! A34 A(15,16,19) 124.0113 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 2.1837 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -178.7809 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -178.6126 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.4228 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.272 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.6679 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -178.9526 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.4433 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -3.6471 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -177.4936 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 177.2907 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 3.4442 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 2.646 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -169.3802 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 176.4761 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 4.4499 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 13.3465 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) 118.6721 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,18) -150.7791 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -160.3998 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) -55.0742 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,18) 35.4746 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.2873 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.8101 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 171.7343 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -7.7885 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -45.2043 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,16) 61.7729 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,17) 176.8308 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 142.9454 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,16) -110.0773 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,17) 4.9805 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -1.2172 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) 179.402 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) 178.2922 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) -1.0886 calculate D2E/DX2 analytically ! ! D37 D(3,10,15,16) 35.2124 calculate D2E/DX2 analytically ! ! D38 D(7,10,15,16) 158.8996 calculate D2E/DX2 analytically ! ! D39 D(18,10,15,16) -86.7002 calculate D2E/DX2 analytically ! ! D40 D(4,11,16,15) -64.27 calculate D2E/DX2 analytically ! ! D41 D(4,11,16,19) 63.7198 calculate D2E/DX2 analytically ! ! D42 D(14,11,16,15) 57.684 calculate D2E/DX2 analytically ! ! D43 D(14,11,16,19) -174.3263 calculate D2E/DX2 analytically ! ! D44 D(17,11,16,15) 172.2288 calculate D2E/DX2 analytically ! ! D45 D(17,11,16,19) -59.7815 calculate D2E/DX2 analytically ! ! D46 D(10,15,16,11) 17.814 calculate D2E/DX2 analytically ! ! D47 D(10,15,16,19) -95.177 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.829536 0.215765 0.671068 2 6 0 -1.917604 1.209079 0.447794 3 6 0 -0.728084 0.964749 -0.326344 4 6 0 -0.470141 -0.359471 -0.797284 5 6 0 -1.442764 -1.383445 -0.525630 6 6 0 -2.586004 -1.102560 0.171603 7 1 0 0.200966 2.884679 0.101042 8 1 0 -3.740631 0.400522 1.236243 9 1 0 -2.077806 2.214374 0.838055 10 6 0 0.225382 1.984004 -0.502033 11 6 0 0.791848 -0.691665 -1.366748 12 1 0 -1.239764 -2.392027 -0.884155 13 1 0 -3.327224 -1.877862 0.368508 14 1 0 1.237425 -0.010690 -2.090902 15 8 0 1.826172 1.148320 0.357679 16 16 0 2.064153 -0.336258 0.249380 17 1 0 0.959872 -1.725686 -1.663077 18 1 0 0.854578 2.043688 -1.384643 19 8 0 1.654773 -1.295270 1.249106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366801 0.000000 3 C 2.443749 1.440120 0.000000 4 C 2.837904 2.470975 1.428943 0.000000 5 C 2.431603 2.809663 2.462620 1.438163 0.000000 6 C 1.430648 2.422130 2.823754 2.442908 1.368221 7 H 4.078232 2.723272 2.175299 3.432475 4.616432 8 H 1.087958 2.144491 3.440272 3.925421 3.401019 9 H 2.141826 1.090223 2.176956 3.447260 3.899643 10 C 3.719591 2.468819 1.406714 2.462275 3.758055 11 C 4.253298 3.774456 2.477164 1.423818 2.485866 12 H 3.427342 3.898913 3.441063 2.175121 1.089489 13 H 2.173134 3.394484 3.913922 3.439114 2.143623 14 H 4.921375 4.229305 2.815736 2.170456 3.393810 15 O 4.758517 3.745353 2.650624 2.980004 4.228003 16 S 4.942746 4.275725 3.133794 2.742023 3.741084 17 H 4.855623 4.620443 3.445938 2.158953 2.680219 18 H 4.597820 3.426279 2.188361 2.806251 4.214371 19 O 4.767220 4.435735 3.642490 3.094946 3.571022 6 7 8 9 10 6 C 0.000000 7 H 4.865209 0.000000 8 H 2.173908 4.795404 0.000000 9 H 3.421180 2.487026 2.492709 0.000000 10 C 4.229013 1.084210 4.610670 2.674618 0.000000 11 C 3.734333 3.910727 5.339644 4.641243 2.868418 12 H 2.142361 5.557872 4.306826 4.988712 4.630585 13 H 1.090537 5.933082 2.472833 4.304406 5.319103 14 H 4.574901 3.776510 6.001669 4.951813 2.743636 15 O 4.956650 2.392091 5.685101 4.075325 2.000000 16 S 4.713515 3.723964 5.933992 4.899805 3.054393 17 H 4.040739 4.994349 5.917900 5.568413 3.955919 18 H 4.915118 1.828041 5.539403 3.683530 1.085564 19 O 4.379765 4.572043 5.655640 5.139913 3.982874 11 12 13 14 15 11 C 0.000000 12 H 2.692875 0.000000 13 H 4.624384 2.488176 0.000000 14 H 1.089341 3.641905 5.510993 0.000000 15 O 2.725623 4.845222 5.976235 2.772269 0.000000 16 S 2.087329 4.053018 5.608715 2.503277 1.507427 17 H 1.088688 2.426753 4.746545 1.789212 3.618541 18 H 2.736131 4.930753 5.994961 2.205865 2.186633 19 O 2.819871 3.759258 5.092657 3.602774 2.606751 16 17 18 19 16 S 0.000000 17 H 2.609107 0.000000 18 H 3.130055 3.781110 0.000000 19 O 1.444558 3.024724 4.327307 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.829536 0.215765 -0.671068 2 6 0 1.917604 1.209079 -0.447794 3 6 0 0.728084 0.964749 0.326344 4 6 0 0.470141 -0.359471 0.797284 5 6 0 1.442764 -1.383445 0.525630 6 6 0 2.586004 -1.102560 -0.171603 7 1 0 -0.200966 2.884679 -0.101042 8 1 0 3.740631 0.400521 -1.236243 9 1 0 2.077806 2.214374 -0.838055 10 6 0 -0.225382 1.984004 0.502033 11 6 0 -0.791848 -0.691665 1.366748 12 1 0 1.239764 -2.392027 0.884155 13 1 0 3.327224 -1.877862 -0.368508 14 1 0 -1.237425 -0.010690 2.090902 15 8 0 -1.826172 1.148320 -0.357679 16 16 0 -2.064153 -0.336258 -0.249380 17 1 0 -0.959872 -1.725686 1.663077 18 1 0 -0.854578 2.043688 1.384643 19 8 0 -1.654773 -1.295270 -1.249106 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7450330 0.8190637 0.6890953 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.347048301436 0.407735981725 -1.268135015707 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 3.623746797276 2.284827614689 -0.846208303113 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 1.375879711689 1.823111101263 0.616700505946 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 0.888437780300 -0.679301979310 1.506648130968 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 2.726428646164 -2.614332629417 0.993296468065 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 4.886839214700 -2.083537166597 -0.324282952746 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 -0.379769912046 5.451253208500 -0.190941987083 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 7.068768374821 0.756875904047 -2.336160982861 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 3.926484933617 4.184559810732 -1.583694713460 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 -0.425909671730 3.749224129359 0.948704600507 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 -1.496375888549 -1.307057373066 2.582779133505 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 2.342814010035 -4.520276345451 1.670810529857 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 6.287541841228 -3.548645786754 -0.696379476942 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 -2.338394233591 -0.020201017604 3.951231871539 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 O15 Shell 15 SP 6 bf 39 - 42 -3.450964559519 2.170010602605 -0.675915632648 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 S16 Shell 16 SPD 6 bf 43 - 51 -3.900683814595 -0.635435185760 -0.471260182183 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 H17 Shell 17 S 6 bf 52 - 52 -1.813895469285 -3.261073840210 3.142759788737 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 53 - 53 -1.614917781958 3.862010688078 2.616595782653 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O19 Shell 19 SP 6 bf 54 - 57 -3.127067950107 -2.447705317736 -2.360468530108 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 342.6937614549 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=1902639. 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) = -0.105141516449E-01 A.U. after 23 cycles NFock= 22 Conv=0.39D-08 -V/T= 0.9997 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=1.40D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.76D-03 Max=6.79D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.90D-04 Max=5.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.03D-05 Max=1.02D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.28D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.78D-06 Max=5.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.19D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.69D-07 Max=5.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=1.47D-07 Max=1.59D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=4.35D-08 Max=5.53D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.80D-09 Max=9.69D-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 -- -1.14821 -1.10248 -1.04795 -1.01215 -0.99094 Alpha occ. eigenvalues -- -0.90416 -0.85814 -0.78190 -0.75717 -0.71127 Alpha occ. eigenvalues -- -0.63705 -0.61203 -0.59091 -0.56957 -0.54304 Alpha occ. eigenvalues -- -0.53053 -0.53020 -0.52277 -0.50152 -0.49714 Alpha occ. eigenvalues -- -0.47748 -0.46076 -0.44255 -0.43489 -0.41241 Alpha occ. eigenvalues -- -0.39901 -0.37092 -0.34583 -0.30312 Alpha virt. eigenvalues -- -0.04330 -0.00241 0.02077 0.02960 0.05309 Alpha virt. eigenvalues -- 0.09004 0.09794 0.13778 0.13982 0.16126 Alpha virt. eigenvalues -- 0.16813 0.17025 0.17124 0.18508 0.19629 Alpha virt. eigenvalues -- 0.19887 0.20056 0.20669 0.20838 0.21762 Alpha virt. eigenvalues -- 0.22210 0.22460 0.23010 0.26695 0.27538 Alpha virt. eigenvalues -- 0.28464 0.28799 0.31884 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.14821 -1.10248 -1.04795 -1.01215 -0.99094 1 1 C 1S 0.04649 0.31519 -0.16460 0.31777 0.20730 2 1PX -0.02237 -0.10712 0.02837 -0.02389 -0.05389 3 1PY -0.00201 -0.01193 0.02192 -0.06330 0.12774 4 1PZ 0.01225 0.06319 -0.02234 0.03074 -0.00509 5 2 C 1S 0.06418 0.34255 -0.08550 0.07611 0.39384 6 1PX -0.01989 -0.02903 -0.04974 0.13774 -0.01669 7 1PY -0.02104 -0.10510 0.05066 -0.09181 0.00685 8 1PZ 0.01483 0.04886 0.01101 -0.05154 0.01082 9 3 C 1S 0.13954 0.39008 0.08284 -0.30310 0.24198 10 1PX -0.02920 0.04469 -0.09419 0.14352 0.06121 11 1PY -0.03524 -0.06845 0.03341 -0.04733 0.19720 12 1PZ 0.00742 -0.01297 0.03014 -0.06430 -0.09262 13 4 C 1S 0.18237 0.36748 0.04389 -0.23430 -0.33883 14 1PX -0.04135 0.07758 -0.07685 0.11982 0.03717 15 1PY 0.01398 0.04115 0.04939 -0.09268 0.17623 16 1PZ -0.01709 -0.05171 0.02223 -0.03450 -0.05187 17 5 C 1S 0.08475 0.32333 -0.11459 0.14005 -0.36419 18 1PX -0.02354 0.01641 -0.05160 0.14274 0.06028 19 1PY 0.03452 0.11614 -0.01634 -0.00619 -0.02454 20 1PZ -0.00194 -0.03791 0.03177 -0.07439 -0.02546 21 6 C 1S 0.05062 0.31519 -0.17589 0.34777 -0.12295 22 1PX -0.02256 -0.08529 0.02262 -0.01182 0.09076 23 1PY 0.01439 0.08224 -0.03290 0.05643 0.08875 24 1PZ 0.00732 0.02471 -0.00368 -0.00841 -0.07354 25 7 H 1S 0.02318 0.06245 0.05944 -0.12719 0.13445 26 8 H 1S 0.01075 0.08977 -0.05682 0.12213 0.08476 27 9 H 1S 0.01845 0.10541 -0.02103 0.00982 0.18166 28 10 C 1S 0.08323 0.17904 0.16712 -0.34570 0.27324 29 1PX 0.00825 0.06345 -0.01623 -0.06818 0.07861 30 1PY -0.04714 -0.06836 -0.04589 0.06836 -0.01059 31 1PZ -0.00221 -0.00870 -0.00064 -0.01405 -0.03715 32 11 C 1S 0.17446 0.12270 0.10140 -0.23469 -0.32145 33 1PX 0.00466 0.08636 0.00213 -0.07038 -0.10233 34 1PY 0.02734 0.02739 0.04887 -0.04030 0.01828 35 1PZ -0.07145 -0.02061 -0.00674 0.01743 0.02698 36 12 H 1S 0.02842 0.09404 -0.03527 0.03987 -0.16603 37 13 H 1S 0.01203 0.09058 -0.06160 0.13544 -0.05052 38 14 H 1S 0.06939 0.04716 0.06532 -0.10504 -0.11143 39 15 O 1S 0.33007 -0.04543 0.59069 0.35459 0.06567 40 1PX 0.00491 0.02554 -0.00016 -0.06940 0.02021 41 1PY -0.20572 0.04919 -0.16012 -0.13100 0.00606 42 1PZ 0.00593 0.01956 0.05454 -0.02053 -0.00257 43 16 S 1S 0.60099 -0.16441 0.04864 0.09081 0.00707 44 1PX 0.15846 -0.01194 0.00323 -0.03498 -0.02370 45 1PY -0.00133 0.04245 0.38219 0.18691 0.00888 46 1PZ -0.15980 0.09769 0.15531 -0.02795 -0.07737 47 1D 0 -0.00627 -0.00156 -0.03735 -0.02266 -0.00137 48 1D+1 -0.01642 0.01135 0.01968 -0.00247 -0.00993 49 1D-1 0.05027 -0.02215 -0.04786 -0.01276 0.01121 50 1D+2 -0.05617 0.01950 -0.02565 -0.03301 -0.00967 51 1D-2 -0.00983 0.00777 0.03319 0.01103 0.00099 52 17 H 1S 0.06169 0.03935 0.02129 -0.08294 -0.14766 53 18 H 1S 0.04048 0.06450 0.08763 -0.14461 0.08394 54 19 O 1S 0.47097 -0.21726 -0.48571 -0.11312 0.09409 55 1PX -0.05488 0.03241 0.05482 0.00022 -0.01719 56 1PY 0.19474 -0.07167 -0.07506 0.00640 0.02443 57 1PZ 0.18149 -0.06483 -0.11120 -0.02988 0.00478 6 7 8 9 10 O O O O O Eigenvalues -- -0.90416 -0.85814 -0.78190 -0.75717 -0.71127 1 1 C 1S -0.22811 0.31123 -0.12061 -0.20576 0.16453 2 1PX 0.04393 0.11656 -0.08177 -0.05949 0.05496 3 1PY -0.20777 -0.13254 0.22543 -0.09255 0.09357 4 1PZ 0.03340 -0.02897 -0.01956 0.05927 -0.05879 5 2 C 1S -0.30340 -0.14258 0.29802 0.06819 -0.09559 6 1PX -0.12524 0.15540 0.04275 -0.19667 0.17454 7 1PY 0.05417 -0.03071 0.17428 0.07603 -0.07910 8 1PZ 0.05314 -0.08220 -0.07519 0.09144 -0.07820 9 3 C 1S 0.07152 -0.20744 -0.21238 0.18393 -0.13738 10 1PX -0.14656 -0.16708 0.11951 0.08713 -0.10325 11 1PY 0.13630 0.13926 0.25735 0.08495 -0.04894 12 1PZ 0.04435 0.05447 -0.14288 -0.07354 0.07613 13 4 C 1S -0.13190 -0.17935 -0.19072 -0.19152 0.10652 14 1PX 0.14132 -0.22963 0.00732 -0.03772 0.10750 15 1PY 0.01190 -0.02296 -0.31508 0.12570 -0.10510 16 1PZ -0.06162 0.11262 0.06545 -0.04344 -0.06683 17 5 C 1S 0.26979 -0.18799 0.31711 -0.05019 0.12102 18 1PX 0.16871 0.11411 -0.02241 0.19697 -0.16770 19 1PY -0.04721 -0.07371 -0.17907 -0.06831 0.05925 20 1PZ -0.07458 -0.04882 0.05633 -0.09702 0.06773 21 6 C 1S 0.31061 0.26279 -0.10799 0.18156 -0.17943 22 1PX -0.07436 0.16507 -0.15421 0.00030 -0.06333 23 1PY -0.13813 0.06405 -0.15084 -0.13028 0.11894 24 1PZ 0.08012 -0.10969 0.12374 0.03429 -0.00156 25 7 H 1S 0.18286 0.13655 0.16362 -0.09876 0.11316 26 8 H 1S -0.11060 0.19144 -0.06642 -0.15015 0.13198 27 9 H 1S -0.12830 -0.04796 0.25205 0.03518 -0.05581 28 10 C 1S 0.38690 0.27324 0.13624 -0.13432 0.18343 29 1PX 0.00411 -0.08029 -0.02539 0.16769 -0.07069 30 1PY 0.01612 0.06106 0.16962 -0.08798 0.10830 31 1PZ 0.00299 0.05074 -0.04633 -0.02938 0.08036 32 11 C 1S -0.32711 0.34642 0.15186 0.07911 -0.24493 33 1PX -0.02340 -0.08671 -0.07009 -0.19284 0.04627 34 1PY 0.00290 0.01068 -0.13783 0.01926 0.01649 35 1PZ 0.00261 0.05477 0.06523 -0.00482 -0.16855 36 12 H 1S 0.11323 -0.06383 0.25466 -0.02606 0.05296 37 13 H 1S 0.15735 0.16791 -0.06020 0.13355 -0.16129 38 14 H 1S -0.13816 0.21071 0.06820 0.08457 -0.18243 39 15 O 1S 0.08579 -0.10378 0.02214 -0.36529 -0.33104 40 1PX 0.04786 0.05863 0.00447 -0.07040 -0.01724 41 1PY 0.05033 0.04078 0.02924 -0.23313 -0.19284 42 1PZ 0.00938 0.06190 0.01157 0.00809 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0.00000 0.00000 0.00000 0.00000 52 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D-2 0.05977 52 17 H 1S 0.00000 0.82156 53 18 H 1S 0.00000 0.00000 0.85465 54 19 O 1S 0.00000 0.00000 0.00000 1.87971 55 1PX 0.00000 0.00000 0.00000 0.00000 1.70666 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 1.51254 57 1PZ 0.00000 1.57979 Gross orbital populations: 1 1 1 C 1S 1.10524 2 1PX 1.06586 3 1PY 0.98974 4 1PZ 1.06185 5 2 C 1S 1.10713 6 1PX 0.95712 7 1PY 1.04402 8 1PZ 0.94505 9 3 C 1S 1.08697 10 1PX 1.01586 11 1PY 1.00320 12 1PZ 1.09983 13 4 C 1S 1.08821 14 1PX 0.89799 15 1PY 0.92711 16 1PZ 0.86567 17 5 C 1S 1.11156 18 1PX 1.00849 19 1PY 1.07236 20 1PZ 1.06038 21 6 C 1S 1.10870 22 1PX 0.99733 23 1PY 1.00528 24 1PZ 0.92797 25 7 H 1S 0.85389 26 8 H 1S 0.84359 27 9 H 1S 0.85832 28 10 C 1S 1.14856 29 1PX 0.84934 30 1PY 0.98912 31 1PZ 0.99009 32 11 C 1S 1.13447 33 1PX 1.10206 34 1PY 1.18410 35 1PZ 1.17336 36 12 H 1S 0.83504 37 13 H 1S 0.85745 38 14 H 1S 0.82286 39 15 O 1S 1.89810 40 1PX 1.61574 41 1PY 1.40472 42 1PZ 1.76524 43 16 S 1S 1.84141 44 1PX 0.92791 45 1PY 0.75697 46 1PZ 0.81604 47 1D 0 0.07064 48 1D+1 0.03025 49 1D-1 0.12012 50 1D+2 0.14304 51 1D-2 0.05977 52 17 H 1S 0.82156 53 18 H 1S 0.85465 54 19 O 1S 1.87971 55 1PX 1.70666 56 1PY 1.51254 57 1PZ 1.57979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.222697 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.053319 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.205863 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.778977 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.252784 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.039276 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.853886 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.843593 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.858321 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.977108 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.593992 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.835037 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.857449 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.822859 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.683796 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.766141 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.821559 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854646 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 O 0.000000 16 S 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.678697 Mulliken charges: 1 1 C -0.222697 2 C -0.053319 3 C -0.205863 4 C 0.221023 5 C -0.252784 6 C -0.039276 7 H 0.146114 8 H 0.156407 9 H 0.141679 10 C 0.022892 11 C -0.593992 12 H 0.164963 13 H 0.142551 14 H 0.177141 15 O -0.683796 16 S 1.233859 17 H 0.178441 18 H 0.145354 19 O -0.678697 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.066290 2 C 0.088361 3 C -0.205863 4 C 0.221023 5 C -0.087821 6 C 0.103275 10 C 0.314360 11 C -0.238411 15 O -0.683796 16 S 1.233859 19 O -0.678697 APT charges: 1 1 C -0.222697 2 C -0.053319 3 C -0.205863 4 C 0.221023 5 C -0.252784 6 C -0.039276 7 H 0.146114 8 H 0.156407 9 H 0.141679 10 C 0.022892 11 C -0.593992 12 H 0.164963 13 H 0.142551 14 H 0.177141 15 O -0.683796 16 S 1.233859 17 H 0.178441 18 H 0.145354 19 O -0.678697 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.066290 2 C 0.088361 3 C -0.205863 4 C 0.221023 5 C -0.087821 6 C 0.103275 10 C 0.314360 11 C -0.238411 15 O -0.683796 16 S 1.233859 19 O -0.678697 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1066 Y= 1.9342 Z= 3.5112 Tot= 4.1586 N-N= 3.426937614549D+02 E-N=-6.140680394722D+02 KE=-3.434828871545D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.148213 -0.930318 2 O -1.102480 -1.085000 3 O -1.047947 -0.886326 4 O -1.012148 -0.972809 5 O -0.990939 -0.999682 6 O -0.904155 -0.906413 7 O -0.858140 -0.864376 8 O -0.781901 -0.780176 9 O -0.757171 -0.689392 10 O -0.711275 -0.665306 11 O -0.637054 -0.624568 12 O -0.612034 -0.576762 13 O -0.590913 -0.600868 14 O -0.569568 -0.489629 15 O -0.543044 -0.463256 16 O -0.530528 -0.430544 17 O -0.530195 -0.522101 18 O -0.522769 -0.523884 19 O -0.501516 -0.485858 20 O -0.497142 -0.385354 21 O -0.477483 -0.448862 22 O -0.460764 -0.441159 23 O -0.442552 -0.444150 24 O -0.434892 -0.335544 25 O -0.412411 -0.266501 26 O -0.399009 -0.342567 27 O -0.370924 -0.373374 28 O -0.345825 -0.338874 29 O -0.303118 -0.300493 30 V -0.043303 -0.280071 31 V -0.002407 -0.235495 32 V 0.020769 -0.267979 33 V 0.029597 -0.150976 34 V 0.053086 -0.144018 35 V 0.090045 -0.206948 36 V 0.097943 -0.083405 37 V 0.137783 -0.201181 38 V 0.139817 -0.210207 39 V 0.161261 -0.233243 40 V 0.168132 -0.199512 41 V 0.170247 -0.243432 42 V 0.171241 -0.184819 43 V 0.185075 -0.208098 44 V 0.196287 -0.240820 45 V 0.198869 -0.242383 46 V 0.200558 -0.241227 47 V 0.206693 -0.245578 48 V 0.208380 -0.245096 49 V 0.217616 -0.222619 50 V 0.222104 -0.220300 51 V 0.224597 -0.236176 52 V 0.230104 -0.247839 53 V 0.266947 -0.077753 54 V 0.275376 -0.117917 55 V 0.284636 -0.107641 56 V 0.287993 -0.102114 57 V 0.318841 -0.034929 Total kinetic energy from orbitals=-3.434828871545D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 114.090 0.705 124.984 -10.293 1.707 54.783 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 -0.000009168 -0.000039370 -0.000005518 2 6 0.000024157 0.000004680 -0.000025633 3 6 -0.000013254 0.000030695 0.000028641 4 6 -0.000005934 -0.000014872 -0.000003550 5 6 0.000043240 0.000014521 -0.000027038 6 6 -0.000027524 0.000032974 0.000027286 7 1 0.000003245 -0.000000592 -0.000010362 8 1 -0.000004469 0.000010027 0.000001914 9 1 0.000000562 -0.000002175 0.000008712 10 6 0.028199345 -0.014744386 0.015167120 11 6 0.007256818 0.002008907 0.009210919 12 1 -0.000004007 -0.000005590 0.000004692 13 1 -0.000000824 -0.000011820 -0.000002490 14 1 -0.000006803 0.000003474 -0.000010188 15 8 -0.028207262 0.014725685 -0.015147571 16 16 -0.007246122 -0.001997550 -0.009209392 17 1 -0.000001207 0.000002557 0.000006176 18 1 0.000007101 0.000000604 -0.000012160 19 8 -0.000007895 -0.000017770 -0.000001556 ------------------------------------------------------------------- Cartesian Forces: Max 0.028207262 RMS 0.006967903 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.033404982 RMS 0.003633648 Search for a saddle point. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06438 0.00440 0.00786 0.00945 0.01158 Eigenvalues --- 0.01271 0.01781 0.01976 0.02222 0.02229 Eigenvalues --- 0.02449 0.02714 0.02947 0.03038 0.03228 Eigenvalues --- 0.04630 0.04988 0.05412 0.06002 0.06539 Eigenvalues --- 0.06600 0.07746 0.09217 0.10068 0.10634 Eigenvalues --- 0.10948 0.11072 0.11145 0.13352 0.14754 Eigenvalues --- 0.15011 0.15387 0.16516 0.25763 0.25861 Eigenvalues --- 0.26192 0.26275 0.26852 0.27267 0.27702 Eigenvalues --- 0.28051 0.29572 0.31206 0.38545 0.41261 Eigenvalues --- 0.46598 0.48706 0.52628 0.55768 0.60202 Eigenvalues --- 0.69074 Eigenvectors required to have negative eigenvalues: R14 R17 R19 D22 D19 1 -0.79753 -0.32895 0.19122 0.18832 0.18241 R7 D27 D30 A24 R9 1 0.13718 -0.13319 -0.12467 0.12382 0.11226 RFO step: Lambda0=1.321909691D-02 Lambda=-5.19235043D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.835 Iteration 1 RMS(Cart)= 0.04761587 RMS(Int)= 0.00285278 Iteration 2 RMS(Cart)= 0.00241324 RMS(Int)= 0.00104375 Iteration 3 RMS(Cart)= 0.00000452 RMS(Int)= 0.00104375 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00104375 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58288 0.00009 0.00000 -0.01982 -0.01973 2.56315 R2 2.70353 0.00008 0.00000 0.02465 0.02483 2.72836 R3 2.05594 0.00001 0.00000 -0.00024 -0.00024 2.05570 R4 2.72143 -0.00003 0.00000 0.02863 0.02855 2.74998 R5 2.06022 0.00000 0.00000 0.00031 0.00031 2.06053 R6 2.70031 -0.00105 0.00000 0.02893 0.02903 2.72934 R7 2.65830 0.00005 0.00000 -0.05269 -0.05258 2.60572 R8 2.71774 -0.00009 0.00000 0.02774 0.02766 2.74540 R9 2.69063 -0.00113 0.00000 -0.05524 -0.05507 2.63555 R10 2.58556 0.00006 0.00000 -0.01967 -0.01958 2.56598 R11 2.05884 0.00000 0.00000 0.00036 0.00036 2.05920 R12 2.06082 0.00001 0.00000 -0.00009 -0.00009 2.06073 R13 2.04886 -0.00001 0.00000 -0.00116 -0.00116 2.04770 R14 3.77945 -0.03340 0.00000 0.13770 0.13761 3.91706 R15 2.05142 0.00001 0.00000 -0.00089 -0.00089 2.05053 R16 2.05856 0.00001 0.00000 -0.00462 -0.00462 2.05394 R17 3.94448 -0.01313 0.00000 0.15505 0.15494 4.09942 R18 2.05732 0.00000 0.00000 -0.00596 -0.00596 2.05136 R19 2.84862 0.00118 0.00000 -0.07516 -0.07542 2.77321 R20 2.72982 0.00001 0.00000 -0.01658 -0.01658 2.71324 A1 2.09333 -0.00003 0.00000 0.00190 0.00194 2.09527 A2 2.11786 0.00000 0.00000 0.00824 0.00822 2.12608 A3 2.07191 0.00002 0.00000 -0.01011 -0.01013 2.06177 A4 2.11252 -0.00011 0.00000 0.00726 0.00704 2.11956 A5 2.11019 0.00006 0.00000 0.00709 0.00720 2.11739 A6 2.06036 0.00006 0.00000 -0.01435 -0.01424 2.04612 A7 2.07543 0.00006 0.00000 -0.00972 -0.00953 2.06591 A8 2.09909 0.00032 0.00000 0.00157 0.00248 2.10156 A9 2.10360 -0.00041 0.00000 0.00619 0.00492 2.10852 A10 2.06631 0.00039 0.00000 -0.00796 -0.00778 2.05853 A11 2.10369 -0.00180 0.00000 0.00906 0.00798 2.11167 A12 2.10465 0.00140 0.00000 -0.00252 -0.00165 2.10300 A13 2.11201 -0.00023 0.00000 0.00647 0.00624 2.11826 A14 2.06117 0.00012 0.00000 -0.01268 -0.01257 2.04860 A15 2.10997 0.00011 0.00000 0.00624 0.00635 2.11632 A16 2.10519 -0.00007 0.00000 0.00213 0.00217 2.10736 A17 2.06733 0.00004 0.00000 -0.00997 -0.00999 2.05734 A18 2.11062 0.00002 0.00000 0.00786 0.00784 2.11846 A19 2.11435 -0.00043 0.00000 0.01431 0.01352 2.12786 A20 1.75795 0.00095 0.00000 -0.04293 -0.04213 1.71582 A21 2.13440 0.00034 0.00000 0.02817 0.02371 2.15810 A22 1.69717 -0.00072 0.00000 0.02672 0.02678 1.72395 A23 2.00383 0.00002 0.00000 -0.01411 -0.01562 1.98821 A24 1.47922 0.00001 0.00000 -0.09229 -0.09091 1.38831 A25 2.07438 0.00034 0.00000 0.04210 0.03674 2.11112 A26 1.76284 -0.00207 0.00000 -0.04410 -0.04334 1.71949 A27 2.05698 0.00036 0.00000 0.03670 0.03437 2.09134 A28 1.73041 -0.00035 0.00000 -0.08331 -0.08195 1.64846 A29 1.92801 -0.00019 0.00000 0.02198 0.01772 1.94573 A30 1.85291 0.00180 0.00000 -0.02063 -0.02010 1.83281 A31 2.10248 0.00342 0.00000 0.00428 0.00359 2.10607 A32 1.69823 -0.00061 0.00000 -0.00489 -0.00546 1.69276 A33 1.82354 0.00052 0.00000 0.00985 0.00904 1.83257 A34 2.16440 0.00024 0.00000 0.05855 0.05793 2.22233 D1 0.03811 0.00010 0.00000 -0.00074 -0.00081 0.03730 D2 -3.12032 0.00032 0.00000 -0.00100 -0.00107 -3.12138 D3 -3.11738 -0.00008 0.00000 0.00090 0.00087 -3.11650 D4 0.00738 0.00013 0.00000 0.00063 0.00062 0.00800 D5 0.00475 -0.00018 0.00000 -0.00006 -0.00007 0.00468 D6 3.13580 -0.00014 0.00000 0.00265 0.00268 3.13847 D7 -3.12331 0.00000 0.00000 -0.00180 -0.00183 -3.12514 D8 0.00774 0.00004 0.00000 0.00091 0.00091 0.00865 D9 -0.06365 0.00025 0.00000 0.00174 0.00181 -0.06185 D10 -3.09785 0.00063 0.00000 0.02208 0.02195 -3.07590 D11 3.09431 0.00003 0.00000 0.00180 0.00186 3.09617 D12 0.06011 0.00042 0.00000 0.02214 0.02200 0.08212 D13 0.04618 -0.00051 0.00000 -0.00170 -0.00169 0.04449 D14 -2.95624 -0.00046 0.00000 0.01003 0.00979 -2.94645 D15 3.08009 -0.00085 0.00000 -0.02239 -0.02208 3.05801 D16 0.07766 -0.00079 0.00000 -0.01066 -0.01060 0.06707 D17 0.23294 -0.00045 0.00000 -0.06582 -0.06572 0.16722 D18 2.07122 -0.00084 0.00000 -0.05707 -0.05711 2.01411 D19 -2.63159 -0.00016 0.00000 -0.18943 -0.19009 -2.82169 D20 -2.79950 -0.00009 0.00000 -0.04415 -0.04418 -2.84369 D21 -0.96123 -0.00048 0.00000 -0.03541 -0.03557 -0.99679 D22 0.61915 0.00020 0.00000 -0.16776 -0.16855 0.45059 D23 -0.00502 0.00045 0.00000 0.00021 0.00017 -0.00484 D24 -3.13828 0.00025 0.00000 -0.00451 -0.00453 3.14038 D25 2.99733 0.00014 0.00000 -0.01056 -0.01045 2.98688 D26 -0.13593 -0.00007 0.00000 -0.01529 -0.01515 -0.15109 D27 -0.78896 -0.00026 0.00000 0.14696 0.14873 -0.64023 D28 1.07814 -0.00187 0.00000 0.03456 0.03478 1.11292 D29 3.08628 -0.00090 0.00000 -0.00343 -0.00433 3.08195 D30 2.49487 -0.00012 0.00000 0.15935 0.16097 2.65584 D31 -1.92121 -0.00172 0.00000 0.04695 0.04702 -1.87419 D32 0.08693 -0.00075 0.00000 0.00896 0.00791 0.09483 D33 -0.02124 -0.00011 0.00000 0.00040 0.00046 -0.02079 D34 3.13116 -0.00015 0.00000 -0.00227 -0.00228 3.12888 D35 3.11179 0.00010 0.00000 0.00516 0.00525 3.11703 D36 -0.01900 0.00006 0.00000 0.00249 0.00252 -0.01648 D37 0.61457 0.00068 0.00000 0.03510 0.03559 0.65016 D38 2.77332 0.00027 0.00000 0.04657 0.04587 2.81919 D39 -1.51320 0.00032 0.00000 0.02215 0.01915 -1.49405 D40 -1.12172 -0.00001 0.00000 -0.00708 -0.00692 -1.12864 D41 1.11212 0.00018 0.00000 0.05853 0.05798 1.17010 D42 1.00677 -0.00041 0.00000 -0.00341 -0.00202 1.00475 D43 -3.04257 -0.00022 0.00000 0.06221 0.06287 -2.97970 D44 3.00596 -0.00019 0.00000 -0.01858 -0.01762 2.98834 D45 -1.04338 0.00000 0.00000 0.04703 0.04727 -0.99611 D46 0.31091 0.00071 0.00000 -0.02011 -0.02056 0.29035 D47 -1.66115 0.00042 0.00000 -0.05376 -0.05426 -1.71541 Item Value Threshold Converged? Maximum Force 0.033405 0.000450 NO RMS Force 0.003634 0.000300 NO Maximum Displacement 0.151296 0.001800 NO RMS Displacement 0.047827 0.001200 NO Predicted change in Energy= 4.391237D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.809232 0.221142 0.691620 2 6 0 -1.923278 1.217100 0.440890 3 6 0 -0.734886 0.990172 -0.367759 4 6 0 -0.472052 -0.348985 -0.840618 5 6 0 -1.442202 -1.384146 -0.527762 6 6 0 -2.560980 -1.110249 0.191335 7 1 0 0.150037 2.919220 0.020980 8 1 0 -3.711175 0.389574 1.276002 9 1 0 -2.080775 2.225594 0.824393 10 6 0 0.191090 1.996330 -0.545382 11 6 0 0.754228 -0.679237 -1.417064 12 1 0 -1.235261 -2.390801 -0.890014 13 1 0 -3.295121 -1.884593 0.416278 14 1 0 1.283339 0.028631 -2.049763 15 8 0 1.792824 1.103340 0.420850 16 16 0 2.022558 -0.341856 0.310206 17 1 0 0.952066 -1.704075 -1.715304 18 1 0 0.928652 2.001058 -1.341248 19 8 0 1.645778 -1.357974 1.252022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356360 0.000000 3 C 2.452876 1.455227 0.000000 4 C 2.852229 2.490168 1.444305 0.000000 5 C 2.435696 2.817126 2.482596 1.452801 0.000000 6 C 1.443786 2.426004 2.838833 2.451136 1.357860 7 H 4.060376 2.715174 2.157645 3.436642 4.621180 8 H 1.087830 2.139810 3.452675 3.939222 3.398218 9 H 2.136844 1.090385 2.181493 3.462471 3.907214 10 C 3.699107 2.459773 1.378889 2.455081 3.754407 11 C 4.237390 3.770560 2.470916 1.394675 2.472258 12 H 3.435287 3.906612 3.457470 2.180353 1.089681 13 H 2.178537 3.391616 3.928586 3.450738 2.138916 14 H 4.929643 4.230627 2.797665 2.164723 3.426515 15 O 4.693667 3.717896 2.650288 2.971568 4.189612 16 S 4.879409 4.244648 3.136467 2.747276 3.713909 17 H 4.862829 4.631418 3.452629 2.151617 2.691678 18 H 4.612205 3.453131 2.176449 2.781241 4.212163 19 O 4.759703 4.475164 3.715513 3.143630 3.564258 6 7 8 9 10 6 C 0.000000 7 H 4.859553 0.000000 8 H 2.179202 4.783633 0.000000 9 H 3.429170 2.470447 2.496623 0.000000 10 C 4.215148 1.083594 4.596387 2.662745 0.000000 11 C 3.709895 3.921977 5.323043 4.636745 2.869776 12 H 2.136974 5.562848 4.307233 4.996517 4.626031 13 H 1.090491 5.924693 2.466590 4.305210 5.304716 14 H 4.593295 3.732004 6.011336 4.940109 2.707030 15 O 4.889608 2.481142 5.615581 4.053032 2.072821 16 S 4.649019 3.771552 5.860328 4.867599 3.090861 17 H 4.040964 5.003277 5.922592 5.575883 3.954845 18 H 4.920018 1.817946 5.565508 3.714440 1.085092 19 O 4.345485 4.695434 5.634842 5.187680 4.074081 11 12 13 14 15 11 C 0.000000 12 H 2.676808 0.000000 13 H 4.605567 2.491117 0.000000 14 H 1.086897 3.679948 5.541126 0.000000 15 O 2.763004 4.805901 5.900419 2.741989 0.000000 16 S 2.169319 4.031388 5.537959 2.500632 1.467519 17 H 1.085532 2.436616 4.755504 1.795515 3.626514 18 H 2.687034 4.916763 6.002286 2.125621 2.158166 19 O 2.894748 3.735697 5.038678 3.599420 2.602026 16 17 18 19 16 S 0.000000 17 H 2.665386 0.000000 18 H 3.068089 3.724040 0.000000 19 O 1.435785 3.066928 4.303768 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.792519 0.170256 -0.716226 2 6 0 1.923209 1.184566 -0.481306 3 6 0 0.739763 0.994260 0.343874 4 6 0 0.462747 -0.329200 0.851548 5 6 0 1.415075 -1.385404 0.554672 6 6 0 2.530462 -1.144990 -0.181464 7 1 0 -0.121661 2.925860 -0.083094 8 1 0 3.690944 0.311603 -1.313073 9 1 0 2.091123 2.181159 -0.890632 10 6 0 -0.170138 2.017578 0.505846 11 6 0 -0.762327 -0.627846 1.447470 12 1 0 1.197541 -2.379962 0.943181 13 1 0 3.251359 -1.934976 -0.394535 14 1 0 -1.275144 0.102583 2.067821 15 8 0 -1.793749 1.124601 -0.423169 16 16 0 -2.042735 -0.314066 -0.275332 17 1 0 -0.971646 -1.642254 1.772342 18 1 0 -0.899682 2.052066 1.308342 19 8 0 -1.689619 -1.357894 -1.195771 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6994846 0.8266305 0.6968722 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 342.5659304985 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:\2017-2018 labs\computational\excercise 3\diels alder\endo\5\ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999889 0.013706 -0.001624 0.005550 Ang= 1.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.598562738719E-02 A.U. after 17 cycles NFock= 16 Conv=0.56D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000590448 -0.001845012 -0.000002793 2 6 0.001356485 0.001179772 -0.001170708 3 6 -0.003113736 -0.000316425 0.001270214 4 6 -0.001716277 -0.001634083 0.000728214 5 6 0.001328496 0.000101341 -0.000954348 6 6 -0.001263617 0.000907094 0.000834954 7 1 -0.000429843 0.000456357 -0.000490538 8 1 0.000025007 0.000014644 0.000089024 9 1 -0.000052838 -0.000016855 -0.000019223 10 6 0.012699183 -0.003735504 0.006821511 11 6 0.002018668 -0.000333027 0.000451624 12 1 -0.000053571 -0.000017085 0.000002297 13 1 0.000084626 0.000002201 0.000031057 14 1 0.000291195 0.000277441 -0.000306726 15 8 -0.010151352 0.009981775 -0.004945254 16 16 -0.000195267 -0.004894521 -0.001706345 17 1 0.000009849 -0.000433460 -0.000060255 18 1 -0.000502493 0.000414303 -0.000660513 19 8 0.000255933 -0.000108955 0.000087810 ------------------------------------------------------------------- Cartesian Forces: Max 0.012699183 RMS 0.003002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011266147 RMS 0.001367509 Search for a saddle point. Step number 2 out of a maximum of 111 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 --- -0.05972 0.00418 0.00786 0.00933 0.01155 Eigenvalues --- 0.01251 0.01769 0.01945 0.02101 0.02223 Eigenvalues --- 0.02449 0.02712 0.02936 0.03037 0.03225 Eigenvalues --- 0.04625 0.04923 0.05405 0.05989 0.06521 Eigenvalues --- 0.06586 0.07732 0.09212 0.10084 0.10624 Eigenvalues --- 0.10948 0.11072 0.11146 0.13315 0.14747 Eigenvalues --- 0.15011 0.15386 0.16513 0.25762 0.25860 Eigenvalues --- 0.26192 0.26275 0.26864 0.27267 0.27703 Eigenvalues --- 0.28051 0.29632 0.31359 0.38551 0.41259 Eigenvalues --- 0.46603 0.48708 0.52619 0.55829 0.60202 Eigenvalues --- 0.69101 Eigenvectors required to have negative eigenvalues: R14 R17 D22 R19 D19 1 -0.79591 -0.34983 0.18733 0.17732 0.17538 D27 R7 D30 A24 R9 1 -0.13974 0.12987 -0.12496 0.12064 0.11057 RFO step: Lambda0=2.266224914D-03 Lambda=-1.22349842D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03341913 RMS(Int)= 0.00126340 Iteration 2 RMS(Cart)= 0.00116630 RMS(Int)= 0.00052117 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00052117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56315 0.00147 0.00000 -0.00489 -0.00485 2.55830 R2 2.72836 -0.00069 0.00000 0.00847 0.00855 2.73691 R3 2.05570 0.00003 0.00000 -0.00008 -0.00008 2.05562 R4 2.74998 -0.00090 0.00000 0.00828 0.00824 2.75822 R5 2.06053 -0.00001 0.00000 0.00000 0.00000 2.06053 R6 2.72934 0.00162 0.00000 0.02302 0.02296 2.75231 R7 2.60572 0.00323 0.00000 -0.01805 -0.01794 2.58778 R8 2.74540 -0.00056 0.00000 0.01176 0.01172 2.75711 R9 2.63555 0.00156 0.00000 -0.03137 -0.03144 2.60411 R10 2.56598 0.00117 0.00000 -0.00616 -0.00612 2.55986 R11 2.05920 0.00000 0.00000 -0.00003 -0.00003 2.05917 R12 2.06073 -0.00005 0.00000 -0.00041 -0.00041 2.06032 R13 2.04770 0.00015 0.00000 -0.00033 -0.00033 2.04737 R14 3.91706 -0.01127 0.00000 0.05182 0.05186 3.96892 R15 2.05053 0.00014 0.00000 -0.00004 -0.00004 2.05049 R16 2.05394 0.00050 0.00000 -0.00436 -0.00436 2.04958 R17 4.09942 -0.00182 0.00000 0.16143 0.16138 4.26080 R18 2.05136 0.00043 0.00000 -0.00486 -0.00486 2.04650 R19 2.77321 0.00541 0.00000 -0.02184 -0.02188 2.75133 R20 2.71324 0.00007 0.00000 -0.01345 -0.01345 2.69979 A1 2.09527 0.00018 0.00000 0.00209 0.00210 2.09737 A2 2.12608 -0.00012 0.00000 0.00161 0.00160 2.12768 A3 2.06177 -0.00006 0.00000 -0.00367 -0.00368 2.05810 A4 2.11956 -0.00007 0.00000 0.00329 0.00317 2.12273 A5 2.11739 -0.00001 0.00000 0.00123 0.00128 2.11867 A6 2.04612 0.00008 0.00000 -0.00445 -0.00440 2.04172 A7 2.06591 -0.00012 0.00000 -0.00404 -0.00404 2.06186 A8 2.10156 -0.00003 0.00000 0.00279 0.00316 2.10472 A9 2.10852 0.00014 0.00000 0.00015 -0.00026 2.10827 A10 2.05853 0.00016 0.00000 -0.00488 -0.00477 2.05376 A11 2.11167 -0.00059 0.00000 0.00549 0.00490 2.11656 A12 2.10300 0.00044 0.00000 -0.00002 0.00046 2.10346 A13 2.11826 -0.00013 0.00000 0.00315 0.00302 2.12128 A14 2.04860 0.00012 0.00000 -0.00491 -0.00486 2.04375 A15 2.11632 0.00001 0.00000 0.00178 0.00184 2.11816 A16 2.10736 -0.00001 0.00000 0.00123 0.00124 2.10860 A17 2.05734 0.00004 0.00000 -0.00341 -0.00342 2.05393 A18 2.11846 -0.00003 0.00000 0.00219 0.00219 2.12064 A19 2.12786 -0.00008 0.00000 0.00582 0.00599 2.13385 A20 1.71582 0.00046 0.00000 -0.01845 -0.01848 1.69734 A21 2.15810 -0.00001 0.00000 0.00769 0.00718 2.16529 A22 1.72395 0.00008 0.00000 0.02815 0.02819 1.75214 A23 1.98821 -0.00005 0.00000 -0.01070 -0.01059 1.97761 A24 1.38831 0.00045 0.00000 -0.02895 -0.02874 1.35957 A25 2.11112 0.00002 0.00000 0.02539 0.02197 2.13309 A26 1.71949 -0.00072 0.00000 -0.03523 -0.03502 1.68447 A27 2.09134 0.00015 0.00000 0.02180 0.02011 2.11145 A28 1.64846 -0.00025 0.00000 -0.06515 -0.06449 1.58397 A29 1.94573 -0.00004 0.00000 0.01643 0.01382 1.95955 A30 1.83281 0.00078 0.00000 -0.01727 -0.01676 1.81605 A31 2.10607 0.00116 0.00000 0.00309 0.00257 2.10864 A32 1.69276 -0.00030 0.00000 -0.00367 -0.00418 1.68858 A33 1.83257 0.00035 0.00000 0.00343 0.00335 1.83592 A34 2.22233 0.00009 0.00000 0.03794 0.03777 2.26010 D1 0.03730 -0.00010 0.00000 -0.01030 -0.01032 0.02698 D2 -3.12138 0.00010 0.00000 -0.00599 -0.00598 -3.12737 D3 -3.11650 -0.00016 0.00000 -0.00780 -0.00782 -3.12433 D4 0.00800 0.00004 0.00000 -0.00348 -0.00349 0.00451 D5 0.00468 -0.00005 0.00000 -0.00118 -0.00120 0.00348 D6 3.13847 -0.00004 0.00000 0.00078 0.00075 3.13923 D7 -3.12514 0.00001 0.00000 -0.00362 -0.00364 -3.12878 D8 0.00865 0.00002 0.00000 -0.00167 -0.00168 0.00697 D9 -0.06185 0.00028 0.00000 0.01749 0.01749 -0.04436 D10 -3.07590 0.00032 0.00000 0.02721 0.02724 -3.04866 D11 3.09617 0.00009 0.00000 0.01330 0.01328 3.10945 D12 0.08212 0.00013 0.00000 0.02302 0.02304 0.10516 D13 0.04449 -0.00029 0.00000 -0.01298 -0.01297 0.03152 D14 -2.94645 -0.00038 0.00000 -0.01741 -0.01743 -2.96388 D15 3.05801 -0.00034 0.00000 -0.02255 -0.02248 3.03552 D16 0.06707 -0.00043 0.00000 -0.02697 -0.02695 0.04012 D17 0.16722 -0.00066 0.00000 -0.06629 -0.06629 0.10093 D18 2.01411 -0.00027 0.00000 -0.04266 -0.04262 1.97150 D19 -2.82169 0.00057 0.00000 -0.08904 -0.08913 -2.91082 D20 -2.84369 -0.00060 0.00000 -0.05602 -0.05600 -2.89969 D21 -0.99679 -0.00022 0.00000 -0.03239 -0.03233 -1.02913 D22 0.45059 0.00062 0.00000 -0.07877 -0.07885 0.37175 D23 -0.00484 0.00015 0.00000 0.00183 0.00187 -0.00297 D24 3.14038 0.00008 0.00000 -0.00192 -0.00189 3.13849 D25 2.98688 0.00015 0.00000 0.00673 0.00670 2.99358 D26 -0.15109 0.00008 0.00000 0.00298 0.00295 -0.14814 D27 -0.64023 -0.00007 0.00000 0.11699 0.11779 -0.52245 D28 1.11292 -0.00082 0.00000 0.02331 0.02316 1.13608 D29 3.08195 -0.00031 0.00000 -0.01311 -0.01369 3.06826 D30 2.65584 -0.00013 0.00000 0.11285 0.11363 2.76947 D31 -1.87419 -0.00089 0.00000 0.01917 0.01900 -1.85519 D32 0.09483 -0.00037 0.00000 -0.01726 -0.01785 0.07699 D33 -0.02079 0.00003 0.00000 0.00548 0.00546 -0.01533 D34 3.12888 0.00002 0.00000 0.00348 0.00345 3.13233 D35 3.11703 0.00010 0.00000 0.00936 0.00936 3.12640 D36 -0.01648 0.00009 0.00000 0.00736 0.00735 -0.00913 D37 0.65016 0.00004 0.00000 0.05243 0.05241 0.70257 D38 2.81919 0.00012 0.00000 0.06120 0.06114 2.88033 D39 -1.49405 0.00009 0.00000 0.04387 0.04328 -1.45077 D40 -1.12864 0.00014 0.00000 0.01556 0.01544 -1.11320 D41 1.17010 0.00023 0.00000 0.05737 0.05696 1.22706 D42 1.00475 -0.00003 0.00000 0.02035 0.02107 1.02582 D43 -2.97970 0.00006 0.00000 0.06217 0.06259 -2.91710 D44 2.98834 0.00000 0.00000 0.01290 0.01333 3.00166 D45 -0.99611 0.00010 0.00000 0.05471 0.05485 -0.94126 D46 0.29035 0.00008 0.00000 -0.04419 -0.04410 0.24625 D47 -1.71541 -0.00017 0.00000 -0.06410 -0.06412 -1.77953 Item Value Threshold Converged? Maximum Force 0.011266 0.000450 NO RMS Force 0.001368 0.000300 NO Maximum Displacement 0.123642 0.001800 NO RMS Displacement 0.033392 0.001200 NO Predicted change in Energy= 5.088466D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.799168 0.224595 0.700565 2 6 0 -1.928045 1.224656 0.428937 3 6 0 -0.739422 1.003219 -0.388703 4 6 0 -0.476579 -0.347141 -0.866938 5 6 0 -1.444009 -1.385801 -0.529377 6 6 0 -2.548816 -1.113277 0.205559 7 1 0 0.120021 2.944428 -0.033794 8 1 0 -3.694611 0.388058 1.296167 9 1 0 -2.090109 2.236137 0.802536 10 6 0 0.183562 2.000047 -0.560966 11 6 0 0.722095 -0.674272 -1.462886 12 1 0 -1.239692 -2.391971 -0.894406 13 1 0 -3.275733 -1.888141 0.450257 14 1 0 1.304183 0.047599 -2.025388 15 8 0 1.758519 1.086867 0.486278 16 16 0 2.011577 -0.341023 0.356436 17 1 0 0.939006 -1.694083 -1.755698 18 1 0 0.970373 1.977331 -1.307819 19 8 0 1.682461 -1.406984 1.248902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353795 0.000000 3 C 2.456688 1.459587 0.000000 4 C 2.859785 2.501318 1.456457 0.000000 5 C 2.437742 2.822613 2.494724 1.459000 0.000000 6 C 1.448312 2.429236 2.847211 2.455887 1.354622 7 H 4.056900 2.714094 2.152416 3.447389 4.630623 8 H 1.087787 2.138397 3.456929 3.946552 3.397705 9 H 2.135290 1.090383 2.182543 3.473320 3.912783 10 C 3.693287 2.457646 1.369394 2.457377 3.756854 11 C 4.229394 3.769371 2.470602 1.378037 2.463680 12 H 3.438359 3.912168 3.468908 2.182756 1.089665 13 H 2.180234 3.392082 3.936584 3.456146 2.137110 14 H 4.929466 4.225692 2.787161 2.160773 3.441692 15 O 4.643483 3.689583 2.648074 2.980476 4.171550 16 S 4.856091 4.239956 3.151224 2.772653 3.717163 17 H 4.867083 4.638065 3.458502 2.146632 2.697714 18 H 4.616832 3.461744 2.171881 2.773305 4.212585 19 O 4.800803 4.542424 3.788976 3.203357 3.596879 6 7 8 9 10 6 C 0.000000 7 H 4.862607 0.000000 8 H 2.180889 4.780716 0.000000 9 H 3.432983 2.466941 2.496697 0.000000 10 C 4.212629 1.083421 4.592133 2.661665 0.000000 11 C 3.698012 3.936976 5.314904 4.638007 2.873231 12 H 2.135132 5.573744 4.307412 5.002220 4.628894 13 H 1.090275 5.926143 2.464164 4.305749 5.301632 14 H 4.601126 3.709488 6.011371 4.930322 2.685587 15 O 4.844850 2.530945 5.557057 4.028992 2.100263 16 S 4.627778 3.811096 5.828829 4.864627 3.108677 17 H 4.043361 5.015125 5.926179 5.582718 3.955336 18 H 4.922080 1.811495 5.573923 3.726545 1.085070 19 O 4.367898 4.798053 5.668978 5.263445 4.138862 11 12 13 14 15 11 C 0.000000 12 H 2.668757 0.000000 13 H 4.595239 2.491471 0.000000 14 H 1.084589 3.701611 5.554416 0.000000 15 O 2.824009 4.795610 5.847706 2.755897 0.000000 16 S 2.254718 4.042492 5.509812 2.514860 1.455942 17 H 1.082961 2.444503 4.761084 1.799873 3.664935 18 H 2.667712 4.913868 6.005175 2.085714 2.152414 19 O 2.968663 3.755389 5.045099 3.602760 2.608960 16 17 18 19 16 S 0.000000 17 H 2.728057 0.000000 18 H 3.037864 3.698765 0.000000 19 O 1.428665 3.108500 4.300870 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.772409 0.138374 -0.751155 2 6 0 1.933141 1.169205 -0.494682 3 6 0 0.757230 1.005665 0.354366 4 6 0 0.470463 -0.321088 0.882340 5 6 0 1.403573 -1.395149 0.559259 6 6 0 2.498807 -1.175684 -0.207095 7 1 0 -0.059931 2.956149 -0.046575 8 1 0 3.658631 0.258885 -1.370323 9 1 0 2.112813 2.163415 -0.904803 10 6 0 -0.136102 2.031393 0.512734 11 6 0 -0.722984 -0.597173 1.513568 12 1 0 1.181622 -2.383225 0.961519 13 1 0 3.200271 -1.976862 -0.441104 14 1 0 -1.274176 0.157597 2.063880 15 8 0 -1.756114 1.126205 -0.470780 16 16 0 -2.042618 -0.289593 -0.288573 17 1 0 -0.959432 -1.600897 1.844380 18 1 0 -0.906892 2.053579 1.276127 19 8 0 -1.760167 -1.392256 -1.151963 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6655235 0.8247279 0.6969716 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9546242566 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:\2017-2018 labs\computational\excercise 3\diels alder\endo\5\ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 0.006209 -0.003514 0.005495 Ang= 1.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.532039339430E-02 A.U. after 16 cycles NFock= 15 Conv=0.57D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000132436 -0.001204769 -0.000128675 2 6 0.000604331 0.000703332 -0.001305568 3 6 -0.001843036 -0.001183293 0.000955079 4 6 -0.003044623 -0.000141232 0.002296183 5 6 0.000566226 0.000315217 -0.000977419 6 6 -0.000734652 0.000780599 0.000510034 7 1 -0.000132397 -0.000008100 0.000060253 8 1 0.000019747 0.000008812 0.000057234 9 1 -0.000014124 -0.000019480 0.000005294 10 6 0.004181897 0.000241005 0.002160733 11 6 0.001884086 -0.000841284 -0.001706861 12 1 -0.000000289 -0.000025518 0.000071619 13 1 0.000057077 0.000004156 0.000028629 14 1 0.000176021 0.000239623 -0.000895304 15 8 -0.002304256 0.003162696 -0.001230819 16 16 0.001484904 -0.001261914 0.000720516 17 1 0.000019909 -0.000669141 -0.000418223 18 1 -0.000702397 0.000412146 -0.000708609 19 8 -0.000085986 -0.000512856 0.000505904 ------------------------------------------------------------------- Cartesian Forces: Max 0.004181897 RMS 0.001191164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003384320 RMS 0.000608354 Search for a saddle point. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.05257 0.00315 0.00778 0.00943 0.01151 Eigenvalues --- 0.01268 0.01698 0.01864 0.02026 0.02223 Eigenvalues --- 0.02448 0.02712 0.02931 0.03038 0.03217 Eigenvalues --- 0.04631 0.04881 0.05396 0.05973 0.06512 Eigenvalues --- 0.06571 0.07715 0.09191 0.10088 0.10613 Eigenvalues --- 0.10948 0.11071 0.11146 0.13224 0.14738 Eigenvalues --- 0.15010 0.15385 0.16509 0.25760 0.25859 Eigenvalues --- 0.26191 0.26274 0.26868 0.27267 0.27703 Eigenvalues --- 0.28051 0.29628 0.31421 0.38560 0.41255 Eigenvalues --- 0.46599 0.48716 0.52637 0.55865 0.60200 Eigenvalues --- 0.69103 Eigenvectors required to have negative eigenvalues: R14 R17 D22 R19 D19 1 -0.81116 -0.35317 0.17605 0.17204 0.15552 D27 R7 A24 D30 R9 1 -0.12376 0.12354 0.12007 -0.10284 0.10128 RFO step: Lambda0=1.699298103D-04 Lambda=-2.26937523D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01493767 RMS(Int)= 0.00014939 Iteration 2 RMS(Cart)= 0.00016784 RMS(Int)= 0.00005920 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005920 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55830 0.00063 0.00000 -0.00042 -0.00042 2.55788 R2 2.73691 -0.00074 0.00000 0.00057 0.00057 2.73748 R3 2.05562 0.00002 0.00000 0.00009 0.00009 2.05571 R4 2.75822 -0.00082 0.00000 0.00042 0.00042 2.75864 R5 2.06053 -0.00001 0.00000 -0.00001 -0.00001 2.06052 R6 2.75231 0.00047 0.00000 0.00610 0.00611 2.75842 R7 2.58778 0.00224 0.00000 -0.00154 -0.00151 2.58627 R8 2.75711 -0.00050 0.00000 0.00241 0.00242 2.75953 R9 2.60411 0.00338 0.00000 -0.00448 -0.00450 2.59961 R10 2.55986 0.00056 0.00000 -0.00092 -0.00092 2.55895 R11 2.05917 0.00000 0.00000 0.00002 0.00002 2.05919 R12 2.06032 -0.00003 0.00000 -0.00020 -0.00020 2.06012 R13 2.04737 0.00003 0.00000 -0.00018 -0.00018 2.04719 R14 3.96892 -0.00223 0.00000 0.01898 0.01898 3.98790 R15 2.05049 -0.00003 0.00000 -0.00099 -0.00099 2.04949 R16 2.04958 0.00072 0.00000 -0.00144 -0.00144 2.04813 R17 4.26080 0.00150 0.00000 0.08171 0.08171 4.34251 R18 2.04650 0.00075 0.00000 -0.00039 -0.00039 2.04611 R19 2.75133 0.00236 0.00000 -0.00762 -0.00764 2.74370 R20 2.69979 0.00072 0.00000 -0.00392 -0.00392 2.69587 A1 2.09737 0.00009 0.00000 0.00075 0.00074 2.09811 A2 2.12768 -0.00006 0.00000 -0.00027 -0.00026 2.12742 A3 2.05810 -0.00002 0.00000 -0.00046 -0.00046 2.05764 A4 2.12273 0.00000 0.00000 0.00094 0.00093 2.12367 A5 2.11867 -0.00002 0.00000 -0.00054 -0.00053 2.11813 A6 2.04172 0.00002 0.00000 -0.00038 -0.00038 2.04134 A7 2.06186 -0.00004 0.00000 -0.00080 -0.00083 2.06103 A8 2.10472 -0.00021 0.00000 -0.00181 -0.00183 2.10289 A9 2.10827 0.00026 0.00000 0.00372 0.00373 2.11200 A10 2.05376 0.00007 0.00000 -0.00143 -0.00145 2.05231 A11 2.11656 -0.00026 0.00000 0.00547 0.00541 2.12198 A12 2.10346 0.00021 0.00000 -0.00188 -0.00192 2.10154 A13 2.12128 -0.00007 0.00000 0.00100 0.00100 2.12228 A14 2.04375 0.00007 0.00000 -0.00094 -0.00095 2.04280 A15 2.11816 -0.00001 0.00000 -0.00006 -0.00006 2.11810 A16 2.10860 -0.00005 0.00000 0.00001 0.00000 2.10860 A17 2.05393 0.00004 0.00000 -0.00027 -0.00027 2.05366 A18 2.12064 0.00001 0.00000 0.00027 0.00028 2.12092 A19 2.13385 -0.00008 0.00000 -0.00063 -0.00065 2.13321 A20 1.69734 0.00033 0.00000 -0.00030 -0.00026 1.69707 A21 2.16529 -0.00008 0.00000 0.00053 0.00054 2.16583 A22 1.75214 -0.00001 0.00000 0.00439 0.00439 1.75653 A23 1.97761 0.00008 0.00000 -0.00019 -0.00019 1.97743 A24 1.35957 0.00034 0.00000 -0.00151 -0.00154 1.35803 A25 2.13309 -0.00007 0.00000 0.00841 0.00803 2.14111 A26 1.68447 -0.00031 0.00000 -0.01200 -0.01199 1.67248 A27 2.11145 0.00007 0.00000 0.00427 0.00406 2.11551 A28 1.58397 0.00010 0.00000 -0.02196 -0.02185 1.56212 A29 1.95955 -0.00014 0.00000 0.00382 0.00354 1.96309 A30 1.81605 0.00057 0.00000 -0.00504 -0.00500 1.81105 A31 2.10864 0.00060 0.00000 0.00579 0.00572 2.11436 A32 1.68858 -0.00018 0.00000 -0.00262 -0.00268 1.68590 A33 1.83592 0.00027 0.00000 -0.00096 -0.00095 1.83497 A34 2.26010 -0.00011 0.00000 0.01543 0.01543 2.27552 D1 0.02698 -0.00010 0.00000 -0.00614 -0.00614 0.02084 D2 -3.12737 0.00000 0.00000 -0.00374 -0.00374 -3.13111 D3 -3.12433 -0.00010 0.00000 -0.00386 -0.00386 -3.12819 D4 0.00451 0.00000 0.00000 -0.00146 -0.00146 0.00305 D5 0.00348 -0.00001 0.00000 -0.00222 -0.00222 0.00126 D6 3.13923 0.00000 0.00000 -0.00090 -0.00091 3.13832 D7 -3.12878 0.00000 0.00000 -0.00441 -0.00441 -3.13319 D8 0.00697 0.00000 0.00000 -0.00309 -0.00310 0.00387 D9 -0.04436 0.00017 0.00000 0.01347 0.01345 -0.03091 D10 -3.04866 0.00004 0.00000 0.00415 0.00415 -3.04451 D11 3.10945 0.00007 0.00000 0.01116 0.01116 3.12060 D12 0.10516 -0.00006 0.00000 0.00185 0.00185 0.10700 D13 0.03152 -0.00011 0.00000 -0.01235 -0.01233 0.01919 D14 -2.96388 -0.00030 0.00000 -0.02891 -0.02892 -2.99280 D15 3.03552 -0.00002 0.00000 -0.00347 -0.00344 3.03209 D16 0.04012 -0.00021 0.00000 -0.02003 -0.02002 0.02010 D17 0.10093 0.00001 0.00000 0.00338 0.00339 0.10431 D18 1.97150 0.00020 0.00000 0.00835 0.00838 1.97988 D19 -2.91082 0.00083 0.00000 0.00634 0.00635 -2.90446 D20 -2.89969 -0.00010 0.00000 -0.00582 -0.00582 -2.90551 D21 -1.02913 0.00009 0.00000 -0.00084 -0.00082 -1.02995 D22 0.37175 0.00072 0.00000 -0.00286 -0.00285 0.36890 D23 -0.00297 0.00001 0.00000 0.00458 0.00458 0.00161 D24 3.13849 0.00003 0.00000 0.00368 0.00369 -3.14100 D25 2.99358 0.00015 0.00000 0.02166 0.02161 3.01519 D26 -0.14814 0.00017 0.00000 0.02076 0.02072 -0.12742 D27 -0.52245 -0.00035 0.00000 0.03805 0.03815 -0.48429 D28 1.13608 -0.00044 0.00000 0.00555 0.00554 1.14162 D29 3.06826 0.00006 0.00000 -0.00732 -0.00736 3.06090 D30 2.76947 -0.00053 0.00000 0.02095 0.02104 2.79051 D31 -1.85519 -0.00062 0.00000 -0.01155 -0.01157 -1.86677 D32 0.07699 -0.00011 0.00000 -0.02442 -0.02448 0.05251 D33 -0.01533 0.00006 0.00000 0.00290 0.00289 -0.01244 D34 3.13233 0.00005 0.00000 0.00153 0.00153 3.13386 D35 3.12640 0.00004 0.00000 0.00384 0.00382 3.13022 D36 -0.00913 0.00004 0.00000 0.00247 0.00246 -0.00667 D37 0.70257 -0.00014 0.00000 0.01114 0.01115 0.71372 D38 2.88033 -0.00013 0.00000 0.01162 0.01163 2.89196 D39 -1.45077 0.00000 0.00000 0.01056 0.01057 -1.44020 D40 -1.11320 0.00023 0.00000 0.01308 0.01303 -1.10017 D41 1.22706 0.00013 0.00000 0.02867 0.02860 1.25566 D42 1.02582 0.00015 0.00000 0.01735 0.01742 1.04325 D43 -2.91710 0.00005 0.00000 0.03294 0.03299 -2.88411 D44 3.00166 0.00010 0.00000 0.01460 0.01464 3.01630 D45 -0.94126 0.00000 0.00000 0.03019 0.03021 -0.91105 D46 0.24625 0.00017 0.00000 -0.01634 -0.01632 0.22993 D47 -1.77953 0.00004 0.00000 -0.02069 -0.02068 -1.80021 Item Value Threshold Converged? Maximum Force 0.003384 0.000450 NO RMS Force 0.000608 0.000300 NO Maximum Displacement 0.103136 0.001800 NO RMS Displacement 0.014950 0.001200 NO Predicted change in Energy=-2.994599D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.805353 0.228455 0.694809 2 6 0 -1.934887 1.228253 0.421232 3 6 0 -0.738854 1.004118 -0.385186 4 6 0 -0.477164 -0.349400 -0.864985 5 6 0 -1.446830 -1.386859 -0.524629 6 6 0 -2.552406 -1.112042 0.207401 7 1 0 0.112889 2.946889 -0.027449 8 1 0 -3.703981 0.394255 1.285033 9 1 0 -2.101826 2.241869 0.786806 10 6 0 0.182583 2.002063 -0.552844 11 6 0 0.708363 -0.679113 -1.480003 12 1 0 -1.242462 -2.394060 -0.886810 13 1 0 -3.279121 -1.886107 0.454730 14 1 0 1.303051 0.041752 -2.028982 15 8 0 1.762908 1.084745 0.502851 16 16 0 2.032483 -0.335368 0.366386 17 1 0 0.926549 -1.700075 -1.767045 18 1 0 0.972633 1.981515 -1.295567 19 8 0 1.737038 -1.420646 1.243912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353570 0.000000 3 C 2.457328 1.459809 0.000000 4 C 2.861352 2.503658 1.459692 0.000000 5 C 2.437591 2.823413 2.497488 1.460279 0.000000 6 C 1.448614 2.429822 2.849257 2.457287 1.354137 7 H 4.053107 2.710795 2.151232 3.451833 4.632632 8 H 1.087836 2.138083 3.457390 3.948157 3.397348 9 H 2.134772 1.090380 2.182495 3.476006 3.913636 10 C 3.691894 2.455867 1.368593 2.462128 3.760395 11 C 4.230802 3.773528 2.475142 1.375657 2.461402 12 H 3.438275 3.913002 3.471724 2.183298 1.089678 13 H 2.180245 3.392245 3.938505 3.457467 2.136746 14 H 4.932837 4.230317 2.792417 2.162650 3.444685 15 O 4.651783 3.701479 2.655922 2.990931 4.179349 16 S 4.881641 4.264733 3.168500 2.795496 3.742347 17 H 4.868988 4.642357 3.463490 2.146729 2.697153 18 H 4.616058 3.459548 2.171010 2.778575 4.218304 19 O 4.863575 4.601793 3.829293 3.240016 3.642238 6 7 8 9 10 6 C 0.000000 7 H 4.861468 0.000000 8 H 2.180905 4.775672 0.000000 9 H 3.433286 2.462727 2.495758 0.000000 10 C 4.213761 1.083325 4.590013 2.659077 0.000000 11 C 3.696941 3.951251 5.316608 4.644105 2.885267 12 H 2.134671 5.576846 4.307050 5.003133 4.633377 13 H 1.090167 5.924194 2.463729 4.305402 5.302496 14 H 4.604041 3.723230 6.014759 4.935824 2.697638 15 O 4.851298 2.543886 5.565560 4.044222 2.110306 16 S 4.652924 3.822716 5.855193 4.889930 3.119407 17 H 4.043185 5.028171 5.928171 5.588572 3.966559 18 H 4.924927 1.810863 5.572217 3.722412 1.084545 19 O 4.423677 4.830070 5.735873 5.325395 4.166485 11 12 13 14 15 11 C 0.000000 12 H 2.664327 0.000000 13 H 4.593480 2.491130 0.000000 14 H 1.083826 3.703697 5.557137 0.000000 15 O 2.855690 4.802655 5.852379 2.776595 0.000000 16 S 2.297957 4.066199 5.534052 2.532208 1.451901 17 H 1.082757 2.441523 4.760100 1.801201 3.688787 18 H 2.680074 4.921320 6.008282 2.099942 2.159407 19 O 3.004622 3.790109 5.099148 3.610926 2.612819 16 17 18 19 16 S 0.000000 17 H 2.763520 0.000000 18 H 3.041927 3.711944 0.000000 19 O 1.426593 3.130629 4.313696 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.781768 0.130956 -0.758427 2 6 0 1.950002 1.164800 -0.491063 3 6 0 0.770118 1.000977 0.352784 4 6 0 0.480423 -0.329653 0.878335 5 6 0 1.408337 -1.406106 0.542718 6 6 0 2.501413 -1.186722 -0.225880 7 1 0 -0.031377 2.958604 -0.038496 8 1 0 3.668610 0.251885 -1.376709 9 1 0 2.137766 2.162007 -0.890129 10 6 0 -0.115521 2.031582 0.515709 11 6 0 -0.697403 -0.604675 1.533712 12 1 0 1.183277 -2.395829 0.939195 13 1 0 3.197154 -1.989797 -0.469764 14 1 0 -1.254626 0.149606 2.077072 15 8 0 -1.751300 1.134804 -0.470903 16 16 0 -2.060267 -0.271777 -0.286285 17 1 0 -0.938737 -1.609829 1.855872 18 1 0 -0.885285 2.056673 1.279301 19 8 0 -1.822116 -1.390034 -1.139487 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6606699 0.8148518 0.6895156 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2734511085 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:\2017-2018 labs\computational\excercise 3\diels alder\endo\5\ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.001484 -0.003019 0.003168 Ang= -0.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.536863158584E-02 A.U. after 15 cycles NFock= 14 Conv=0.82D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033975 -0.000268242 -0.000064164 2 6 0.000122209 0.000125052 -0.000271086 3 6 -0.000071895 -0.000167011 0.000105361 4 6 -0.000788470 -0.000015976 0.000347160 5 6 0.000191262 0.000124115 -0.000227223 6 6 -0.000187095 0.000197484 0.000107297 7 1 -0.000018569 -0.000062933 0.000053182 8 1 -0.000007153 0.000006996 -0.000002567 9 1 0.000009473 -0.000009569 0.000024070 10 6 0.000774984 -0.000288603 0.000563301 11 6 0.000081538 -0.000076302 -0.000305354 12 1 0.000009750 -0.000013588 0.000052557 13 1 0.000009469 0.000003434 -0.000007036 14 1 -0.000040817 0.000159834 -0.000419783 15 8 -0.000562711 0.001299162 -0.000354895 16 16 0.000922754 -0.000660903 0.000709807 17 1 -0.000069812 -0.000276618 -0.000368630 18 1 -0.000244321 0.000069257 -0.000192334 19 8 -0.000096621 -0.000145589 0.000250337 ------------------------------------------------------------------- Cartesian Forces: Max 0.001299162 RMS 0.000345727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001082386 RMS 0.000198983 Search for a saddle point. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04885 0.00358 0.00755 0.00942 0.01140 Eigenvalues --- 0.01249 0.01523 0.01829 0.01997 0.02223 Eigenvalues --- 0.02446 0.02712 0.02937 0.03038 0.03215 Eigenvalues --- 0.04632 0.04841 0.05395 0.05964 0.06512 Eigenvalues --- 0.06567 0.07667 0.09137 0.10076 0.10601 Eigenvalues --- 0.10947 0.11070 0.11145 0.13174 0.14736 Eigenvalues --- 0.15010 0.15381 0.16508 0.25760 0.25858 Eigenvalues --- 0.26190 0.26274 0.26866 0.27266 0.27701 Eigenvalues --- 0.28051 0.29592 0.31348 0.38556 0.41249 Eigenvalues --- 0.46597 0.48708 0.52614 0.55851 0.60199 Eigenvalues --- 0.69101 Eigenvectors required to have negative eigenvalues: R14 R17 D22 R19 D19 1 -0.81836 -0.34944 0.17493 0.16491 0.15381 R7 A24 D27 R9 D30 1 0.12331 0.12106 -0.10383 0.09795 -0.08747 RFO step: Lambda0=6.013163674D-06 Lambda=-5.79961343D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00722478 RMS(Int)= 0.00003505 Iteration 2 RMS(Cart)= 0.00003912 RMS(Int)= 0.00001802 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001802 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55788 0.00012 0.00000 -0.00009 -0.00009 2.55779 R2 2.73748 -0.00020 0.00000 0.00022 0.00022 2.73770 R3 2.05571 0.00001 0.00000 -0.00002 -0.00002 2.05569 R4 2.75864 -0.00016 0.00000 -0.00017 -0.00017 2.75847 R5 2.06052 0.00000 0.00000 -0.00002 -0.00002 2.06050 R6 2.75842 -0.00008 0.00000 0.00185 0.00185 2.76027 R7 2.58627 0.00014 0.00000 -0.00072 -0.00071 2.58556 R8 2.75953 -0.00017 0.00000 0.00097 0.00097 2.76049 R9 2.59961 0.00060 0.00000 -0.00392 -0.00392 2.59569 R10 2.55895 0.00012 0.00000 -0.00039 -0.00039 2.55856 R11 2.05919 0.00000 0.00000 -0.00007 -0.00007 2.05912 R12 2.06012 -0.00001 0.00000 -0.00011 -0.00011 2.06000 R13 2.04719 -0.00003 0.00000 -0.00003 -0.00003 2.04715 R14 3.98790 -0.00055 0.00000 -0.00892 -0.00891 3.97899 R15 2.04949 -0.00005 0.00000 -0.00008 -0.00008 2.04942 R16 2.04813 0.00030 0.00000 -0.00057 -0.00057 2.04756 R17 4.34251 0.00108 0.00000 0.05185 0.05185 4.39435 R18 2.04611 0.00034 0.00000 -0.00033 -0.00033 2.04579 R19 2.74370 0.00097 0.00000 0.00013 0.00013 2.74382 R20 2.69587 0.00028 0.00000 -0.00222 -0.00222 2.69365 A1 2.09811 0.00000 0.00000 0.00023 0.00023 2.09834 A2 2.12742 0.00000 0.00000 -0.00004 -0.00003 2.12738 A3 2.05764 0.00001 0.00000 -0.00019 -0.00019 2.05745 A4 2.12367 0.00001 0.00000 0.00019 0.00019 2.12385 A5 2.11813 -0.00001 0.00000 -0.00010 -0.00010 2.11803 A6 2.04134 0.00000 0.00000 -0.00009 -0.00008 2.04126 A7 2.06103 -0.00002 0.00000 -0.00007 -0.00008 2.06095 A8 2.10289 -0.00005 0.00000 0.00066 0.00065 2.10354 A9 2.11200 0.00008 0.00000 -0.00011 -0.00010 2.11190 A10 2.05231 0.00005 0.00000 -0.00051 -0.00052 2.05179 A11 2.12198 -0.00011 0.00000 0.00063 0.00062 2.12259 A12 2.10154 0.00007 0.00000 0.00062 0.00062 2.10216 A13 2.12228 -0.00001 0.00000 0.00019 0.00018 2.12247 A14 2.04280 0.00002 0.00000 -0.00027 -0.00027 2.04253 A15 2.11810 -0.00001 0.00000 0.00008 0.00009 2.11819 A16 2.10860 -0.00003 0.00000 0.00007 0.00007 2.10867 A17 2.05366 0.00002 0.00000 -0.00017 -0.00017 2.05349 A18 2.12092 0.00001 0.00000 0.00010 0.00010 2.12102 A19 2.13321 -0.00002 0.00000 -0.00007 -0.00008 2.13312 A20 1.69707 0.00031 0.00000 0.00315 0.00316 1.70023 A21 2.16583 -0.00007 0.00000 -0.00108 -0.00109 2.16474 A22 1.75653 -0.00019 0.00000 -0.00054 -0.00055 1.75599 A23 1.97743 0.00007 0.00000 0.00030 0.00030 1.97772 A24 1.35803 0.00007 0.00000 0.00390 0.00391 1.36194 A25 2.14111 -0.00005 0.00000 0.00352 0.00339 2.14450 A26 1.67248 0.00004 0.00000 -0.00839 -0.00837 1.66410 A27 2.11551 -0.00005 0.00000 0.00303 0.00299 2.11851 A28 1.56212 0.00009 0.00000 -0.01320 -0.01318 1.54895 A29 1.96309 -0.00003 0.00000 0.00092 0.00087 1.96395 A30 1.81105 0.00024 0.00000 0.00203 0.00205 1.81309 A31 2.11436 0.00006 0.00000 0.00291 0.00289 2.11725 A32 1.68590 -0.00027 0.00000 -0.00432 -0.00434 1.68155 A33 1.83497 0.00020 0.00000 0.00057 0.00059 1.83557 A34 2.27552 -0.00003 0.00000 0.00642 0.00642 2.28195 D1 0.02084 0.00000 0.00000 0.00035 0.00035 0.02119 D2 -3.13111 0.00001 0.00000 0.00051 0.00052 -3.13059 D3 -3.12819 0.00000 0.00000 0.00082 0.00082 -3.12736 D4 0.00305 0.00000 0.00000 0.00099 0.00099 0.00404 D5 0.00126 -0.00001 0.00000 -0.00201 -0.00202 -0.00076 D6 3.13832 -0.00001 0.00000 -0.00217 -0.00217 3.13615 D7 -3.13319 -0.00001 0.00000 -0.00247 -0.00247 -3.13566 D8 0.00387 0.00000 0.00000 -0.00263 -0.00263 0.00125 D9 -0.03091 0.00002 0.00000 0.00475 0.00475 -0.02615 D10 -3.04451 -0.00005 0.00000 0.00051 0.00052 -3.04399 D11 3.12060 0.00002 0.00000 0.00459 0.00459 3.12520 D12 0.10700 -0.00005 0.00000 0.00035 0.00035 0.10736 D13 0.01919 -0.00004 0.00000 -0.00799 -0.00799 0.01119 D14 -2.99280 -0.00009 0.00000 -0.01445 -0.01445 -3.00725 D15 3.03209 0.00002 0.00000 -0.00367 -0.00368 3.02841 D16 0.02010 -0.00003 0.00000 -0.01013 -0.01013 0.00996 D17 0.10431 -0.00001 0.00000 -0.00270 -0.00270 0.10162 D18 1.97988 -0.00002 0.00000 -0.00118 -0.00118 1.97870 D19 -2.90446 0.00027 0.00000 0.00562 0.00562 -2.89885 D20 -2.90551 -0.00008 0.00000 -0.00706 -0.00706 -2.91257 D21 -1.02995 -0.00009 0.00000 -0.00554 -0.00555 -1.03550 D22 0.36890 0.00020 0.00000 0.00125 0.00125 0.37015 D23 0.00161 0.00004 0.00000 0.00664 0.00664 0.00826 D24 -3.14100 0.00003 0.00000 0.00588 0.00588 -3.13512 D25 3.01519 0.00008 0.00000 0.01302 0.01302 3.02822 D26 -0.12742 0.00007 0.00000 0.01226 0.01226 -0.11517 D27 -0.48429 -0.00023 0.00000 0.02266 0.02268 -0.46162 D28 1.14162 -0.00010 0.00000 0.00193 0.00191 1.14353 D29 3.06090 0.00019 0.00000 -0.00033 -0.00034 3.06055 D30 2.79051 -0.00028 0.00000 0.01610 0.01612 2.80663 D31 -1.86677 -0.00016 0.00000 -0.00463 -0.00464 -1.87141 D32 0.05251 0.00014 0.00000 -0.00688 -0.00690 0.04561 D33 -0.01244 -0.00001 0.00000 -0.00163 -0.00163 -0.01407 D34 3.13386 -0.00001 0.00000 -0.00147 -0.00147 3.13239 D35 3.13022 0.00000 0.00000 -0.00083 -0.00083 3.12939 D36 -0.00667 0.00000 0.00000 -0.00067 -0.00067 -0.00734 D37 0.71372 -0.00011 0.00000 0.00663 0.00664 0.72036 D38 2.89196 -0.00009 0.00000 0.00739 0.00740 2.89936 D39 -1.44020 0.00002 0.00000 0.00825 0.00824 -1.43196 D40 -1.10017 0.00003 0.00000 0.00335 0.00332 -1.09685 D41 1.25566 -0.00004 0.00000 0.00866 0.00863 1.26428 D42 1.04325 0.00000 0.00000 0.00490 0.00494 1.04819 D43 -2.88411 -0.00008 0.00000 0.01021 0.01025 -2.87386 D44 3.01630 0.00001 0.00000 0.00258 0.00258 3.01889 D45 -0.91105 -0.00007 0.00000 0.00789 0.00789 -0.90316 D46 0.22993 0.00007 0.00000 -0.00693 -0.00692 0.22301 D47 -1.80021 0.00006 0.00000 -0.00693 -0.00691 -1.80712 Item Value Threshold Converged? Maximum Force 0.001082 0.000450 NO RMS Force 0.000199 0.000300 YES Maximum Displacement 0.041314 0.001800 NO RMS Displacement 0.007230 0.001200 NO Predicted change in Energy=-2.613905D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.807844 0.229732 0.691981 2 6 0 -1.935809 1.228445 0.419676 3 6 0 -0.737563 1.002572 -0.382801 4 6 0 -0.478390 -0.351458 -0.865499 5 6 0 -1.448264 -1.388512 -0.522325 6 6 0 -2.554546 -1.111915 0.207581 7 1 0 0.114296 2.945124 -0.026580 8 1 0 -3.708460 0.397223 1.278667 9 1 0 -2.103046 2.242601 0.783575 10 6 0 0.185549 1.998717 -0.548875 11 6 0 0.699565 -0.679735 -1.491104 12 1 0 -1.243253 -2.396604 -0.881546 13 1 0 -3.281753 -1.885175 0.455717 14 1 0 1.300892 0.043215 -2.029404 15 8 0 1.761066 1.088683 0.510886 16 16 0 2.041218 -0.329570 0.375658 17 1 0 0.918800 -1.699498 -1.780945 18 1 0 0.974252 1.977403 -1.292948 19 8 0 1.758900 -1.421003 1.247947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353522 0.000000 3 C 2.457337 1.459720 0.000000 4 C 2.861797 2.504364 1.460672 0.000000 5 C 2.437563 2.823744 2.498369 1.460790 0.000000 6 C 1.448731 2.430042 2.849742 2.457686 1.353930 7 H 4.053219 2.710915 2.150829 3.452899 4.633331 8 H 1.087824 2.138010 3.457333 3.948584 3.397191 9 H 2.134659 1.090369 2.182351 3.476794 3.913962 10 C 3.691806 2.455925 1.368218 2.462597 3.760767 11 C 4.230237 3.773251 2.474637 1.373581 2.460501 12 H 3.438252 3.913284 3.472587 2.183551 1.089641 13 H 2.180194 3.392270 3.938921 3.457853 2.136568 14 H 4.931778 4.228356 2.790513 2.162472 3.446591 15 O 4.652476 3.700640 2.655039 2.997266 4.183756 16 S 4.891450 4.271544 3.173560 2.808803 3.755558 17 H 4.870849 4.643746 3.464033 2.146484 2.698857 18 H 4.615035 3.458681 2.170017 2.777854 4.218037 19 O 4.887656 4.621308 3.842575 3.258228 3.663444 6 7 8 9 10 6 C 0.000000 7 H 4.861801 0.000000 8 H 2.180880 4.775870 0.000000 9 H 3.433424 2.463026 2.495574 0.000000 10 C 4.213831 1.083307 4.589988 2.659431 0.000000 11 C 3.696153 3.953096 5.316215 4.644227 2.885500 12 H 2.134505 5.577451 4.306882 5.003408 4.633680 13 H 1.090107 5.924318 2.463466 4.305273 5.302453 14 H 4.604653 3.720267 6.013506 4.933249 2.694428 15 O 4.853774 2.539112 5.566265 4.041936 2.105590 16 S 4.664907 3.820790 5.865360 4.894628 3.117561 17 H 4.045197 5.029665 5.930345 5.590033 3.966415 18 H 4.924214 1.810992 5.571172 3.721834 1.084505 19 O 4.447888 4.836549 5.761850 5.343432 4.171150 11 12 13 14 15 11 C 0.000000 12 H 2.663407 0.000000 13 H 4.592830 2.491047 0.000000 14 H 1.083521 3.707151 5.558341 0.000000 15 O 2.874378 4.807496 5.854647 2.785289 0.000000 16 S 2.325393 4.079331 5.546200 2.543889 1.451968 17 H 1.082584 2.443225 4.762539 1.801326 3.706191 18 H 2.678639 4.921231 6.007572 2.095267 2.159332 19 O 3.028873 3.807816 5.123599 3.618665 2.615681 16 17 18 19 16 S 0.000000 17 H 2.790603 0.000000 18 H 3.040524 3.709558 0.000000 19 O 1.425419 3.155553 4.315205 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.784101 0.134312 -0.762864 2 6 0 1.951254 1.166101 -0.491203 3 6 0 0.771958 0.997933 0.352457 4 6 0 0.487137 -0.334648 0.878450 5 6 0 1.414404 -1.409582 0.534068 6 6 0 2.505573 -1.186034 -0.235675 7 1 0 -0.031651 2.956081 -0.029555 8 1 0 3.670911 0.258854 -1.380456 9 1 0 2.137655 2.164961 -0.886725 10 6 0 -0.115256 2.026011 0.519568 11 6 0 -0.680395 -0.610294 1.547490 12 1 0 1.190303 -2.401336 0.925884 13 1 0 3.201246 -1.987465 -0.484838 14 1 0 -1.242909 0.144415 2.084156 15 8 0 -1.749208 1.138175 -0.468085 16 16 0 -2.067587 -0.266829 -0.286953 17 1 0 -0.921187 -1.615049 1.870716 18 1 0 -0.881031 2.048107 1.287195 19 8 0 -1.845118 -1.388438 -1.138024 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6580234 0.8105620 0.6871059 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0097561456 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:\2017-2018 labs\computational\excercise 3\diels alder\endo\5\ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001340 -0.001485 0.000330 Ang= -0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.539469808962E-02 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001764 0.000078268 -0.000042221 2 6 -0.000057258 -0.000018885 0.000066004 3 6 0.000173734 0.000079757 -0.000053351 4 6 -0.000418475 0.000072678 0.000050972 5 6 -0.000049089 0.000009199 -0.000060271 6 6 0.000024330 -0.000032208 -0.000018502 7 1 0.000099312 -0.000125221 0.000148070 8 1 0.000000762 0.000003361 0.000001921 9 1 0.000011422 -0.000007109 0.000025689 10 6 -0.000495640 0.000094867 -0.000230215 11 6 0.000415337 -0.000136912 0.000095786 12 1 -0.000001805 -0.000002480 0.000004933 13 1 0.000002354 -0.000005178 0.000001828 14 1 -0.000114326 0.000058108 -0.000258841 15 8 0.000450581 -0.000745773 -0.000046633 16 16 0.000205676 0.000775787 0.000366747 17 1 -0.000067990 -0.000096727 -0.000210768 18 1 -0.000051874 0.000039108 -0.000014441 19 8 -0.000125289 -0.000040640 0.000173294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000775787 RMS 0.000210953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000652645 RMS 0.000114086 Search for a saddle point. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05341 0.00622 0.00803 0.00952 0.01156 Eigenvalues --- 0.01346 0.01420 0.01848 0.01995 0.02223 Eigenvalues --- 0.02447 0.02714 0.02944 0.03039 0.03214 Eigenvalues --- 0.04595 0.04823 0.05393 0.05957 0.06514 Eigenvalues --- 0.06562 0.07550 0.09019 0.10062 0.10591 Eigenvalues --- 0.10947 0.11069 0.11145 0.13130 0.14734 Eigenvalues --- 0.15010 0.15377 0.16505 0.25760 0.25858 Eigenvalues --- 0.26189 0.26274 0.26867 0.27263 0.27694 Eigenvalues --- 0.28051 0.29571 0.31296 0.38556 0.41238 Eigenvalues --- 0.46595 0.48693 0.52583 0.55843 0.60199 Eigenvalues --- 0.69100 Eigenvectors required to have negative eigenvalues: R14 R17 R19 D22 D19 1 -0.79280 -0.40431 0.17424 0.17011 0.14838 D27 R7 A24 D30 R9 1 -0.12928 0.12350 0.11262 -0.10803 0.09988 RFO step: Lambda0=3.914440241D-06 Lambda=-1.25979150D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00314116 RMS(Int)= 0.00000864 Iteration 2 RMS(Cart)= 0.00000896 RMS(Int)= 0.00000213 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55779 -0.00005 0.00000 0.00006 0.00006 2.55785 R2 2.73770 0.00004 0.00000 -0.00020 -0.00020 2.73750 R3 2.05569 0.00000 0.00000 -0.00001 -0.00001 2.05568 R4 2.75847 0.00005 0.00000 -0.00009 -0.00009 2.75838 R5 2.06050 0.00000 0.00000 0.00000 0.00000 2.06049 R6 2.76027 -0.00002 0.00000 -0.00093 -0.00093 2.75934 R7 2.58556 -0.00018 0.00000 0.00051 0.00051 2.58607 R8 2.76049 0.00000 0.00000 -0.00031 -0.00031 2.76019 R9 2.59569 0.00040 0.00000 0.00151 0.00151 2.59720 R10 2.55856 -0.00002 0.00000 0.00013 0.00013 2.55869 R11 2.05912 0.00000 0.00000 -0.00001 -0.00001 2.05911 R12 2.06000 0.00000 0.00000 0.00002 0.00002 2.06002 R13 2.04715 -0.00004 0.00000 0.00000 0.00000 2.04716 R14 3.97899 0.00034 0.00000 -0.00434 -0.00434 3.97465 R15 2.04942 -0.00003 0.00000 -0.00001 -0.00001 2.04941 R16 2.04756 0.00010 0.00000 0.00016 0.00016 2.04772 R17 4.39435 0.00046 0.00000 -0.00475 -0.00475 4.38960 R18 2.04579 0.00013 0.00000 0.00021 0.00021 2.04600 R19 2.74382 -0.00065 0.00000 -0.00082 -0.00082 2.74300 R20 2.69365 0.00016 0.00000 0.00064 0.00064 2.69429 A1 2.09834 0.00000 0.00000 -0.00013 -0.00013 2.09821 A2 2.12738 0.00000 0.00000 -0.00001 -0.00001 2.12737 A3 2.05745 0.00000 0.00000 0.00014 0.00014 2.05758 A4 2.12385 -0.00001 0.00000 -0.00006 -0.00006 2.12379 A5 2.11803 0.00000 0.00000 -0.00005 -0.00005 2.11798 A6 2.04126 0.00001 0.00000 0.00011 0.00011 2.04137 A7 2.06095 0.00000 0.00000 0.00012 0.00012 2.06107 A8 2.10354 0.00001 0.00000 -0.00048 -0.00048 2.10306 A9 2.11190 -0.00001 0.00000 0.00044 0.00043 2.11233 A10 2.05179 0.00000 0.00000 0.00012 0.00012 2.05190 A11 2.12259 -0.00002 0.00000 0.00030 0.00030 2.12289 A12 2.10216 0.00002 0.00000 -0.00046 -0.00046 2.10170 A13 2.12247 0.00000 0.00000 -0.00003 -0.00003 2.12244 A14 2.04253 0.00001 0.00000 0.00012 0.00013 2.04266 A15 2.11819 0.00000 0.00000 -0.00009 -0.00009 2.11809 A16 2.10867 0.00000 0.00000 -0.00006 -0.00006 2.10860 A17 2.05349 0.00000 0.00000 0.00011 0.00011 2.05360 A18 2.12102 -0.00001 0.00000 -0.00005 -0.00005 2.12097 A19 2.13312 0.00000 0.00000 -0.00030 -0.00030 2.13282 A20 1.70023 0.00007 0.00000 0.00188 0.00187 1.70211 A21 2.16474 -0.00001 0.00000 -0.00026 -0.00026 2.16448 A22 1.75599 -0.00013 0.00000 -0.00374 -0.00373 1.75226 A23 1.97772 0.00001 0.00000 0.00054 0.00054 1.97827 A24 1.36194 -0.00001 0.00000 0.00186 0.00186 1.36380 A25 2.14450 -0.00002 0.00000 -0.00069 -0.00070 2.14380 A26 1.66410 -0.00004 0.00000 0.00136 0.00135 1.66546 A27 2.11851 -0.00005 0.00000 -0.00101 -0.00102 2.11749 A28 1.54895 0.00010 0.00000 0.00254 0.00254 1.55148 A29 1.96395 -0.00002 0.00000 -0.00040 -0.00041 1.96354 A30 1.81309 0.00019 0.00000 0.00208 0.00209 1.81518 A31 2.11725 0.00010 0.00000 0.00087 0.00086 2.11811 A32 1.68155 0.00000 0.00000 -0.00026 -0.00026 1.68129 A33 1.83557 0.00009 0.00000 0.00017 0.00017 1.83574 A34 2.28195 -0.00011 0.00000 -0.00187 -0.00187 2.28007 D1 0.02119 0.00003 0.00000 0.00152 0.00152 0.02271 D2 -3.13059 0.00001 0.00000 0.00085 0.00085 -3.12974 D3 -3.12736 0.00001 0.00000 0.00116 0.00116 -3.12621 D4 0.00404 0.00000 0.00000 0.00048 0.00048 0.00452 D5 -0.00076 0.00000 0.00000 0.00010 0.00010 -0.00065 D6 3.13615 -0.00001 0.00000 -0.00037 -0.00037 3.13578 D7 -3.13566 0.00002 0.00000 0.00046 0.00046 -3.13521 D8 0.00125 0.00000 0.00000 -0.00001 -0.00001 0.00123 D9 -0.02615 -0.00005 0.00000 -0.00236 -0.00236 -0.02851 D10 -3.04399 -0.00003 0.00000 -0.00306 -0.00306 -3.04705 D11 3.12520 -0.00003 0.00000 -0.00171 -0.00171 3.12349 D12 0.10736 -0.00001 0.00000 -0.00241 -0.00241 0.10495 D13 0.01119 0.00003 0.00000 0.00158 0.00158 0.01277 D14 -3.00725 0.00007 0.00000 0.00201 0.00201 -3.00524 D15 3.02841 0.00001 0.00000 0.00222 0.00222 3.03063 D16 0.00996 0.00005 0.00000 0.00266 0.00266 0.01262 D17 0.10162 0.00011 0.00000 0.00610 0.00610 0.10772 D18 1.97870 0.00001 0.00000 0.00273 0.00273 1.98142 D19 -2.89885 0.00004 0.00000 0.00621 0.00621 -2.89263 D20 -2.91257 0.00013 0.00000 0.00540 0.00540 -2.90717 D21 -1.03550 0.00003 0.00000 0.00203 0.00203 -1.03347 D22 0.37015 0.00006 0.00000 0.00551 0.00551 0.37566 D23 0.00826 0.00000 0.00000 -0.00005 -0.00005 0.00821 D24 -3.13512 0.00000 0.00000 0.00024 0.00024 -3.13488 D25 3.02822 -0.00004 0.00000 -0.00043 -0.00043 3.02779 D26 -0.11517 -0.00003 0.00000 -0.00014 -0.00014 -0.11530 D27 -0.46162 -0.00021 0.00000 -0.00699 -0.00699 -0.46860 D28 1.14353 -0.00012 0.00000 -0.00315 -0.00316 1.14038 D29 3.06055 0.00007 0.00000 -0.00002 -0.00003 3.06053 D30 2.80663 -0.00017 0.00000 -0.00658 -0.00658 2.80005 D31 -1.87141 -0.00008 0.00000 -0.00274 -0.00275 -1.87415 D32 0.04561 0.00011 0.00000 0.00039 0.00038 0.04600 D33 -0.01407 -0.00002 0.00000 -0.00083 -0.00084 -0.01491 D34 3.13239 0.00000 0.00000 -0.00035 -0.00035 3.13204 D35 3.12939 -0.00002 0.00000 -0.00114 -0.00114 3.12825 D36 -0.00734 -0.00001 0.00000 -0.00065 -0.00065 -0.00799 D37 0.72036 -0.00006 0.00000 -0.00692 -0.00692 0.71344 D38 2.89936 -0.00007 0.00000 -0.00773 -0.00773 2.89163 D39 -1.43196 -0.00004 0.00000 -0.00638 -0.00638 -1.43834 D40 -1.09685 0.00000 0.00000 -0.00216 -0.00216 -1.09901 D41 1.26428 -0.00008 0.00000 -0.00432 -0.00431 1.25997 D42 1.04819 -0.00001 0.00000 -0.00257 -0.00256 1.04562 D43 -2.87386 -0.00010 0.00000 -0.00472 -0.00472 -2.87858 D44 3.01889 0.00001 0.00000 -0.00216 -0.00216 3.01673 D45 -0.90316 -0.00007 0.00000 -0.00431 -0.00431 -0.90747 D46 0.22301 0.00012 0.00000 0.00587 0.00587 0.22888 D47 -1.80712 0.00006 0.00000 0.00691 0.00692 -1.80020 Item Value Threshold Converged? Maximum Force 0.000653 0.000450 NO RMS Force 0.000114 0.000300 YES Maximum Displacement 0.012360 0.001800 NO RMS Displacement 0.003142 0.001200 NO Predicted change in Energy=-4.340941D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.808293 0.229349 0.691533 2 6 0 -1.934789 1.227429 0.421456 3 6 0 -0.736933 1.001534 -0.381509 4 6 0 -0.478165 -0.351905 -0.864586 5 6 0 -1.448866 -1.388560 -0.523240 6 6 0 -2.555843 -1.111821 0.205689 7 1 0 0.116881 2.942589 -0.021409 8 1 0 -3.709197 0.397070 1.277697 9 1 0 -2.100925 2.241128 0.787124 10 6 0 0.185737 1.998389 -0.548004 11 6 0 0.701033 -0.681239 -1.489041 12 1 0 -1.243981 -2.396605 -0.882650 13 1 0 -3.283897 -1.884814 0.452207 14 1 0 1.300231 0.040668 -2.031274 15 8 0 1.764500 1.090978 0.504593 16 16 0 2.042355 -0.327736 0.374194 17 1 0 0.918692 -1.701494 -1.778750 18 1 0 0.970714 1.979749 -1.296070 19 8 0 1.756359 -1.414463 1.251701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353556 0.000000 3 C 2.457279 1.459671 0.000000 4 C 2.861619 2.503987 1.460179 0.000000 5 C 2.437488 2.823468 2.497897 1.460627 0.000000 6 C 1.448625 2.429888 2.849475 2.457582 1.354001 7 H 4.052974 2.710582 2.150899 3.452350 4.632737 8 H 1.087817 2.138029 3.457266 3.948405 3.397196 9 H 2.134657 1.090367 2.182377 3.476394 3.913677 10 C 3.691906 2.455781 1.368488 2.462696 3.760847 11 C 4.230774 3.773668 2.475096 1.374378 2.460720 12 H 3.438133 3.912995 3.472116 2.183483 1.089636 13 H 2.180175 3.392211 3.938669 3.457729 2.136610 14 H 4.932469 4.229614 2.791957 2.162860 3.445924 15 O 4.657015 3.702738 2.655249 2.997684 4.186917 16 S 4.892835 4.270649 3.172143 2.808590 3.757574 17 H 4.870408 4.643474 3.464064 2.146694 2.698067 18 H 4.614689 3.458009 2.170111 2.778856 4.218666 19 O 4.883846 4.614485 3.836785 3.255886 3.663953 6 7 8 9 10 6 C 0.000000 7 H 4.861406 0.000000 8 H 2.180866 4.775585 0.000000 9 H 3.433261 2.462608 2.495546 0.000000 10 C 4.213991 1.083308 4.589980 2.659005 0.000000 11 C 3.696587 3.953139 5.316739 4.644580 2.886432 12 H 2.134510 5.576798 4.306855 5.003105 4.633795 13 H 1.090115 5.923970 2.463596 4.305228 5.302645 14 H 4.604513 3.723039 6.014206 4.934901 2.697195 15 O 4.858707 2.533730 5.571405 4.042793 2.103295 16 S 4.667613 3.815622 5.867027 4.892478 3.115820 17 H 4.044515 5.029777 5.929856 5.589818 3.967505 18 H 4.924397 1.811312 5.570521 3.720615 1.084499 19 O 4.447563 4.826240 5.758005 5.334586 4.165735 11 12 13 14 15 11 C 0.000000 12 H 2.663319 0.000000 13 H 4.593115 2.490990 0.000000 14 H 1.083607 3.705759 5.557822 0.000000 15 O 2.871636 4.810264 5.860409 2.783759 0.000000 16 S 2.322877 4.081652 5.549734 2.544159 1.451535 17 H 1.082694 2.441992 4.761568 1.801241 3.704990 18 H 2.681571 4.922221 6.007748 2.099796 2.159259 19 O 3.027044 3.810787 5.124900 3.619859 2.614473 16 17 18 19 16 S 0.000000 17 H 2.790161 0.000000 18 H 3.043465 3.713117 0.000000 19 O 1.425759 3.157167 4.316138 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.784828 0.139058 -0.761694 2 6 0 1.948444 1.168393 -0.491424 3 6 0 0.769616 0.997191 0.352195 4 6 0 0.487532 -0.335847 0.877134 5 6 0 1.417778 -1.408305 0.533756 6 6 0 2.509488 -1.181835 -0.234490 7 1 0 -0.039609 2.952695 -0.031896 8 1 0 3.671898 0.266084 -1.378392 9 1 0 2.131949 2.167518 -0.887624 10 6 0 -0.119071 2.024170 0.520449 11 6 0 -0.680993 -0.615359 1.544470 12 1 0 1.195527 -2.400811 0.924706 13 1 0 3.207615 -1.981449 -0.482656 14 1 0 -1.242839 0.136771 2.085609 15 8 0 -1.754041 1.137190 -0.461380 16 16 0 -2.067743 -0.269225 -0.286615 17 1 0 -0.918467 -1.621418 1.866462 18 1 0 -0.881192 2.046753 1.291683 19 8 0 -1.839302 -1.385109 -1.144173 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6597331 0.8103300 0.6871396 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0314470773 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:\2017-2018 labs\computational\excercise 3\diels alder\endo\5\ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000866 0.000101 -0.000771 Ang= -0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.540141324365E-02 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028552 -0.000004767 -0.000027689 2 6 0.000033538 0.000005372 0.000045189 3 6 0.000013222 0.000051705 -0.000020868 4 6 -0.000122096 -0.000066467 -0.000128781 5 6 0.000015989 -0.000000578 -0.000031512 6 6 -0.000013044 -0.000003716 0.000029191 7 1 0.000038696 -0.000051664 0.000054417 8 1 0.000000910 0.000000694 0.000006128 9 1 0.000008993 -0.000004646 0.000018428 10 6 -0.000097524 -0.000015203 -0.000056778 11 6 0.000101530 0.000031211 0.000204276 12 1 -0.000011803 -0.000000091 -0.000014192 13 1 -0.000000428 -0.000000591 -0.000004212 14 1 -0.000079900 0.000044029 -0.000126474 15 8 0.000070100 0.000157590 -0.000082809 16 16 0.000190189 -0.000121987 0.000196179 17 1 -0.000025536 -0.000048542 -0.000133067 18 1 -0.000018594 0.000015614 -0.000005925 19 8 -0.000075691 0.000012035 0.000078498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000204276 RMS 0.000073037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000232719 RMS 0.000043241 Search for a saddle point. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05085 0.00197 0.00822 0.01034 0.01157 Eigenvalues --- 0.01330 0.01541 0.01862 0.01995 0.02223 Eigenvalues --- 0.02447 0.02635 0.02866 0.03032 0.03213 Eigenvalues --- 0.04453 0.04804 0.05393 0.05933 0.06516 Eigenvalues --- 0.06528 0.07211 0.08770 0.10048 0.10582 Eigenvalues --- 0.10947 0.11068 0.11145 0.13109 0.14735 Eigenvalues --- 0.15010 0.15373 0.16500 0.25761 0.25858 Eigenvalues --- 0.26190 0.26274 0.26864 0.27253 0.27687 Eigenvalues --- 0.28051 0.29571 0.31266 0.38521 0.41201 Eigenvalues --- 0.46593 0.48667 0.52531 0.55843 0.60199 Eigenvalues --- 0.69097 Eigenvectors required to have negative eigenvalues: R14 R17 R19 D22 D27 1 -0.79143 -0.40153 0.17651 0.16064 -0.13757 D19 R7 D30 A24 R9 1 0.13240 0.12280 -0.11086 0.10977 0.10142 RFO step: Lambda0=4.281733257D-08 Lambda=-1.89794904D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01120381 RMS(Int)= 0.00011291 Iteration 2 RMS(Cart)= 0.00011513 RMS(Int)= 0.00002386 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002386 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55785 0.00002 0.00000 0.00004 0.00004 2.55789 R2 2.73750 0.00001 0.00000 0.00010 0.00010 2.73761 R3 2.05568 0.00000 0.00000 -0.00003 -0.00003 2.05565 R4 2.75838 0.00001 0.00000 0.00007 0.00007 2.75845 R5 2.06049 0.00000 0.00000 0.00002 0.00002 2.06052 R6 2.75934 0.00002 0.00000 -0.00016 -0.00016 2.75918 R7 2.58607 -0.00003 0.00000 -0.00022 -0.00022 2.58585 R8 2.76019 0.00000 0.00000 -0.00012 -0.00012 2.76006 R9 2.59720 0.00004 0.00000 -0.00078 -0.00077 2.59643 R10 2.55869 0.00003 0.00000 0.00008 0.00009 2.55878 R11 2.05911 0.00000 0.00000 -0.00009 -0.00009 2.05902 R12 2.06002 0.00000 0.00000 0.00003 0.00003 2.06005 R13 2.04716 -0.00002 0.00000 0.00008 0.00008 2.04723 R14 3.97465 0.00002 0.00000 -0.00119 -0.00119 3.97346 R15 2.04941 -0.00001 0.00000 0.00011 0.00011 2.04951 R16 2.04772 0.00005 0.00000 0.00028 0.00028 2.04800 R17 4.38960 0.00023 0.00000 -0.00411 -0.00410 4.38550 R18 2.04600 0.00008 0.00000 -0.00022 -0.00022 2.04577 R19 2.74300 0.00011 0.00000 0.00236 0.00235 2.74536 R20 2.69429 0.00005 0.00000 0.00053 0.00053 2.69483 A1 2.09821 0.00000 0.00000 -0.00005 -0.00005 2.09815 A2 2.12737 0.00000 0.00000 0.00001 0.00001 2.12739 A3 2.05758 0.00000 0.00000 0.00003 0.00003 2.05762 A4 2.12379 0.00000 0.00000 -0.00010 -0.00011 2.12368 A5 2.11798 0.00000 0.00000 0.00002 0.00002 2.11800 A6 2.04137 0.00000 0.00000 0.00007 0.00008 2.04144 A7 2.06107 -0.00001 0.00000 -0.00010 -0.00010 2.06096 A8 2.10306 0.00001 0.00000 0.00013 0.00016 2.10323 A9 2.11233 -0.00001 0.00000 0.00008 0.00006 2.11239 A10 2.05190 0.00001 0.00000 0.00021 0.00020 2.05211 A11 2.12289 -0.00002 0.00000 -0.00151 -0.00153 2.12136 A12 2.10170 0.00001 0.00000 0.00103 0.00105 2.10275 A13 2.12244 0.00000 0.00000 -0.00020 -0.00021 2.12223 A14 2.04266 0.00001 0.00000 0.00011 0.00011 2.04277 A15 2.11809 0.00000 0.00000 0.00009 0.00010 2.11819 A16 2.10860 0.00000 0.00000 0.00007 0.00007 2.10868 A17 2.05360 0.00000 0.00000 -0.00003 -0.00003 2.05356 A18 2.12097 0.00000 0.00000 -0.00004 -0.00004 2.12093 A19 2.13282 0.00001 0.00000 -0.00027 -0.00025 2.13257 A20 1.70211 0.00007 0.00000 0.00421 0.00415 1.70625 A21 2.16448 -0.00001 0.00000 0.00005 0.00004 2.16451 A22 1.75226 -0.00009 0.00000 -0.00731 -0.00727 1.74499 A23 1.97827 0.00000 0.00000 0.00045 0.00045 1.97871 A24 1.36380 0.00000 0.00000 0.00098 0.00098 1.36478 A25 2.14380 -0.00001 0.00000 -0.00164 -0.00164 2.14215 A26 1.66546 0.00004 0.00000 0.00116 0.00111 1.66657 A27 2.11749 -0.00004 0.00000 0.00068 0.00068 2.11817 A28 1.55148 0.00005 0.00000 0.00014 0.00014 1.55162 A29 1.96354 0.00000 0.00000 -0.00091 -0.00091 1.96263 A30 1.81518 0.00006 0.00000 0.00365 0.00368 1.81885 A31 2.11811 0.00000 0.00000 -0.00118 -0.00133 2.11678 A32 1.68129 -0.00007 0.00000 -0.00403 -0.00415 1.67714 A33 1.83574 0.00006 0.00000 0.00270 0.00271 1.83845 A34 2.28007 -0.00003 0.00000 -0.00549 -0.00546 2.27461 D1 0.02271 0.00001 0.00000 0.00351 0.00352 0.02623 D2 -3.12974 0.00000 0.00000 0.00243 0.00243 -3.12731 D3 -3.12621 0.00001 0.00000 0.00255 0.00255 -3.12366 D4 0.00452 0.00000 0.00000 0.00146 0.00146 0.00599 D5 -0.00065 0.00000 0.00000 0.00170 0.00171 0.00105 D6 3.13578 0.00000 0.00000 0.00101 0.00100 3.13679 D7 -3.13521 0.00001 0.00000 0.00263 0.00264 -3.13257 D8 0.00123 0.00001 0.00000 0.00194 0.00193 0.00317 D9 -0.02851 -0.00003 0.00000 -0.00852 -0.00852 -0.03703 D10 -3.04705 -0.00002 0.00000 -0.00959 -0.00958 -3.05664 D11 3.12349 -0.00002 0.00000 -0.00748 -0.00748 3.11601 D12 0.10495 -0.00001 0.00000 -0.00855 -0.00854 0.09640 D13 0.01277 0.00003 0.00000 0.00826 0.00827 0.02103 D14 -3.00524 0.00005 0.00000 0.01066 0.01067 -2.99457 D15 3.03063 0.00002 0.00000 0.00935 0.00934 3.03997 D16 0.01262 0.00004 0.00000 0.01175 0.01175 0.02437 D17 0.10772 0.00002 0.00000 0.00758 0.00759 0.11531 D18 1.98142 -0.00004 0.00000 0.00145 0.00148 1.98291 D19 -2.89263 0.00001 0.00000 0.00542 0.00541 -2.88722 D20 -2.90717 0.00003 0.00000 0.00648 0.00651 -2.90066 D21 -1.03347 -0.00003 0.00000 0.00036 0.00040 -1.03307 D22 0.37566 0.00002 0.00000 0.00433 0.00433 0.37999 D23 0.00821 -0.00001 0.00000 -0.00348 -0.00348 0.00473 D24 -3.13488 -0.00001 0.00000 -0.00328 -0.00327 -3.13816 D25 3.02779 -0.00003 0.00000 -0.00604 -0.00605 3.02174 D26 -0.11530 -0.00003 0.00000 -0.00583 -0.00584 -0.12115 D27 -0.46860 -0.00011 0.00000 -0.00560 -0.00561 -0.47421 D28 1.14038 -0.00003 0.00000 -0.00488 -0.00492 1.13546 D29 3.06053 0.00006 0.00000 0.00055 0.00053 3.06106 D30 2.80005 -0.00009 0.00000 -0.00307 -0.00307 2.79699 D31 -1.87415 -0.00001 0.00000 -0.00235 -0.00237 -1.87653 D32 0.04600 0.00008 0.00000 0.00308 0.00308 0.04907 D33 -0.01491 0.00000 0.00000 -0.00162 -0.00162 -0.01653 D34 3.13204 0.00000 0.00000 -0.00089 -0.00090 3.13115 D35 3.12825 -0.00001 0.00000 -0.00183 -0.00184 3.12641 D36 -0.00799 0.00000 0.00000 -0.00111 -0.00111 -0.00910 D37 0.71344 -0.00005 0.00000 -0.02672 -0.02672 0.68672 D38 2.89163 -0.00005 0.00000 -0.02778 -0.02779 2.86385 D39 -1.43834 -0.00003 0.00000 -0.02610 -0.02611 -1.46445 D40 -1.09901 -0.00003 0.00000 -0.01855 -0.01853 -1.11754 D41 1.25997 -0.00007 0.00000 -0.02555 -0.02555 1.23442 D42 1.04562 -0.00003 0.00000 -0.02013 -0.02012 1.02550 D43 -2.87858 -0.00007 0.00000 -0.02713 -0.02714 -2.90572 D44 3.01673 -0.00002 0.00000 -0.02073 -0.02072 2.99601 D45 -0.90747 -0.00006 0.00000 -0.02773 -0.02774 -0.93521 D46 0.22888 0.00005 0.00000 0.02705 0.02701 0.25589 D47 -1.80020 0.00004 0.00000 0.03028 0.03029 -1.76992 Item Value Threshold Converged? Maximum Force 0.000233 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.053333 0.001800 NO RMS Displacement 0.011226 0.001200 NO Predicted change in Energy=-9.546878D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.804785 0.226154 0.694952 2 6 0 -1.928724 1.223142 0.429037 3 6 0 -0.735109 0.999038 -0.380782 4 6 0 -0.477909 -0.353722 -0.866333 5 6 0 -1.451071 -1.389454 -0.529503 6 6 0 -2.557057 -1.113044 0.201138 7 1 0 0.121594 2.938544 -0.020483 8 1 0 -3.703771 0.393056 1.284254 9 1 0 -2.090064 2.234773 0.802527 10 6 0 0.185120 1.997072 -0.552688 11 6 0 0.703410 -0.682496 -1.486160 12 1 0 -1.248868 -2.396360 -0.893447 13 1 0 -3.287507 -1.885050 0.443694 14 1 0 1.302443 0.040670 -2.027187 15 8 0 1.776708 1.097830 0.486255 16 16 0 2.038726 -0.327044 0.378315 17 1 0 0.921483 -1.701680 -1.778874 18 1 0 0.962857 1.981690 -1.308433 19 8 0 1.728136 -1.392872 1.273378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353580 0.000000 3 C 2.457257 1.459707 0.000000 4 C 2.861507 2.503867 1.460093 0.000000 5 C 2.437626 2.823581 2.497922 1.460562 0.000000 6 C 1.448680 2.429919 2.849389 2.457422 1.354047 7 H 4.053714 2.710807 2.150683 3.451649 4.632919 8 H 1.087801 2.138044 3.457241 3.948277 3.397310 9 H 2.134701 1.090378 2.182468 3.476269 3.913776 10 C 3.692193 2.455827 1.368373 2.462562 3.761146 11 C 4.229696 3.771944 2.473612 1.373969 2.461051 12 H 3.438236 3.913050 3.472103 2.183456 1.089587 13 H 2.180214 3.392250 3.938586 3.457597 2.136639 14 H 4.930899 4.227495 2.789398 2.161661 3.445309 15 O 4.668346 3.707991 2.659086 3.003297 4.199632 16 S 4.885272 4.259848 3.166841 2.807723 3.759193 17 H 4.870465 4.642535 3.463067 2.146629 2.699523 18 H 4.614172 3.457663 2.170076 2.779462 4.218814 19 O 4.848009 4.574829 3.811175 3.244199 3.654825 6 7 8 9 10 6 C 0.000000 7 H 4.862062 0.000000 8 H 2.180924 4.776533 0.000000 9 H 3.433312 2.462533 2.495603 0.000000 10 C 4.214334 1.083350 4.590283 2.658867 0.000000 11 C 3.696349 3.949512 5.315567 4.642418 2.884455 12 H 2.134566 5.576865 4.306944 5.003132 4.634078 13 H 1.090130 5.924904 2.463652 4.305296 5.303092 14 H 4.603502 3.717383 6.012654 4.932593 2.692595 15 O 4.873477 2.526740 5.582935 4.042845 2.102663 16 S 4.665877 3.807689 5.857947 4.877476 3.115146 17 H 4.045637 5.026274 5.929894 5.588265 3.965669 18 H 4.924021 1.811659 5.569848 3.720286 1.084556 19 O 4.426159 4.797522 5.717978 5.287737 4.148149 11 12 13 14 15 11 C 0.000000 12 H 2.664588 0.000000 13 H 4.593245 2.491071 0.000000 14 H 1.083753 3.705897 5.557094 0.000000 15 O 2.865650 4.823593 5.877555 2.767654 0.000000 16 S 2.320706 4.087508 5.549812 2.542393 1.452780 17 H 1.082577 2.444787 4.763300 1.800715 3.701280 18 H 2.682682 4.922526 6.007264 2.097495 2.159738 19 O 3.028159 3.816369 5.107572 3.623533 2.612569 16 17 18 19 16 S 0.000000 17 H 2.791293 0.000000 18 H 3.054974 3.713521 0.000000 19 O 1.426042 3.172112 4.317299 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.778812 0.152761 -0.764155 2 6 0 1.932511 1.175493 -0.499631 3 6 0 0.759359 0.999267 0.350900 4 6 0 0.488266 -0.334157 0.880391 5 6 0 1.428642 -1.399628 0.543190 6 6 0 2.517722 -1.167099 -0.227057 7 1 0 -0.066472 2.946933 -0.036448 8 1 0 3.662969 0.284151 -1.384085 9 1 0 2.103949 2.173072 -0.905055 10 6 0 -0.133891 2.021526 0.522768 11 6 0 -0.680546 -0.620297 1.543560 12 1 0 1.216182 -2.391837 0.940156 13 1 0 3.223987 -1.961158 -0.470046 14 1 0 -1.247525 0.129968 2.082222 15 8 0 -1.774786 1.130322 -0.443881 16 16 0 -2.063603 -0.285076 -0.289595 17 1 0 -0.911272 -1.626316 1.870156 18 1 0 -0.888649 2.043308 1.301310 19 8 0 -1.802810 -1.380834 -1.164180 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6589586 0.8116774 0.6896528 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1417212485 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:\2017-2018 labs\computational\excercise 3\diels alder\endo\5\ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000674 0.000593 -0.003448 Ang= -0.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.540465233269E-02 A.U. after 15 cycles NFock= 14 Conv=0.83D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009588 -0.000146166 -0.000016117 2 6 0.000118953 0.000031335 -0.000071314 3 6 -0.000360952 -0.000216749 0.000083816 4 6 -0.000781587 0.000147026 0.000433617 5 6 0.000067792 0.000055893 -0.000082172 6 6 -0.000063599 0.000092017 0.000070626 7 1 -0.000059839 0.000065583 -0.000103614 8 1 0.000009190 -0.000005590 0.000021083 9 1 -0.000011643 0.000001155 -0.000023626 10 6 0.000534352 0.000181385 0.000234222 11 6 0.000663804 -0.000193056 -0.000299833 12 1 -0.000016630 0.000004644 -0.000027599 13 1 0.000007855 0.000002051 0.000006401 14 1 0.000062282 0.000041552 -0.000141709 15 8 -0.000253729 -0.000215295 -0.000075569 16 16 0.000057547 0.000413361 -0.000056517 17 1 -0.000009385 -0.000117406 -0.000042384 18 1 0.000017247 -0.000038192 -0.000000552 19 8 0.000008754 -0.000103547 0.000091242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000781587 RMS 0.000205063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000839153 RMS 0.000107234 Search for a saddle point. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04608 0.00324 0.00814 0.00951 0.01084 Eigenvalues --- 0.01163 0.01548 0.01841 0.01993 0.02223 Eigenvalues --- 0.02446 0.02644 0.02868 0.03033 0.03215 Eigenvalues --- 0.04445 0.04780 0.05395 0.05931 0.06509 Eigenvalues --- 0.06527 0.07189 0.08766 0.10046 0.10586 Eigenvalues --- 0.10947 0.11068 0.11145 0.13121 0.14737 Eigenvalues --- 0.15010 0.15374 0.16502 0.25761 0.25858 Eigenvalues --- 0.26190 0.26274 0.26863 0.27253 0.27686 Eigenvalues --- 0.28051 0.29559 0.31238 0.38520 0.41196 Eigenvalues --- 0.46593 0.48665 0.52531 0.55856 0.60200 Eigenvalues --- 0.69097 Eigenvectors required to have negative eigenvalues: R14 R17 D22 R19 D19 1 -0.81262 -0.35480 0.18184 0.16433 0.16048 D27 R7 A24 D30 R9 1 -0.12533 0.12130 0.12082 -0.10518 0.09926 RFO step: Lambda0=1.958867851D-06 Lambda=-8.62019621D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00370782 RMS(Int)= 0.00001477 Iteration 2 RMS(Cart)= 0.00001498 RMS(Int)= 0.00000300 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55789 0.00006 0.00000 0.00001 0.00001 2.55790 R2 2.73761 -0.00010 0.00000 -0.00008 -0.00008 2.73752 R3 2.05565 0.00000 0.00000 0.00003 0.00003 2.05568 R4 2.75845 -0.00011 0.00000 -0.00009 -0.00009 2.75835 R5 2.06052 -0.00001 0.00000 -0.00001 -0.00001 2.06050 R6 2.75918 -0.00001 0.00000 0.00050 0.00050 2.75968 R7 2.58585 0.00038 0.00000 0.00015 0.00015 2.58601 R8 2.76006 -0.00008 0.00000 0.00005 0.00005 2.76012 R9 2.59643 0.00084 0.00000 0.00075 0.00075 2.59717 R10 2.55878 0.00004 0.00000 -0.00003 -0.00003 2.55874 R11 2.05902 0.00000 0.00000 0.00003 0.00003 2.05905 R12 2.06005 -0.00001 0.00000 -0.00003 -0.00003 2.06001 R13 2.04723 0.00001 0.00000 -0.00013 -0.00013 2.04710 R14 3.97346 -0.00021 0.00000 0.00082 0.00082 3.97428 R15 2.04951 0.00001 0.00000 -0.00003 -0.00003 2.04949 R16 2.04800 0.00013 0.00000 -0.00010 -0.00010 2.04789 R17 4.38550 0.00008 0.00000 0.00890 0.00890 4.39440 R18 2.04577 0.00012 0.00000 0.00017 0.00017 2.04594 R19 2.74536 -0.00022 0.00000 -0.00207 -0.00207 2.74329 R20 2.69483 0.00013 0.00000 -0.00034 -0.00034 2.69449 A1 2.09815 0.00001 0.00000 0.00012 0.00012 2.09827 A2 2.12739 0.00000 0.00000 -0.00007 -0.00007 2.12732 A3 2.05762 -0.00001 0.00000 -0.00005 -0.00005 2.05757 A4 2.12368 0.00000 0.00000 0.00009 0.00009 2.12377 A5 2.11800 0.00000 0.00000 -0.00005 -0.00005 2.11795 A6 2.04144 0.00000 0.00000 -0.00003 -0.00003 2.04141 A7 2.06096 0.00000 0.00000 -0.00010 -0.00010 2.06086 A8 2.10323 0.00001 0.00000 -0.00004 -0.00004 2.10319 A9 2.11239 -0.00001 0.00000 0.00012 0.00012 2.11251 A10 2.05211 0.00002 0.00000 -0.00006 -0.00006 2.05205 A11 2.12136 -0.00005 0.00000 0.00081 0.00081 2.12217 A12 2.10275 0.00003 0.00000 -0.00056 -0.00056 2.10219 A13 2.12223 -0.00001 0.00000 0.00009 0.00009 2.12232 A14 2.04277 0.00001 0.00000 -0.00005 -0.00005 2.04272 A15 2.11819 0.00000 0.00000 -0.00004 -0.00004 2.11815 A16 2.10868 -0.00001 0.00000 -0.00005 -0.00005 2.10863 A17 2.05356 0.00001 0.00000 0.00003 0.00003 2.05359 A18 2.12093 0.00001 0.00000 0.00003 0.00003 2.12095 A19 2.13257 -0.00001 0.00000 0.00030 0.00030 2.13287 A20 1.70625 -0.00003 0.00000 -0.00165 -0.00166 1.70460 A21 2.16451 0.00000 0.00000 -0.00031 -0.00031 2.16420 A22 1.74499 0.00009 0.00000 0.00351 0.00352 1.74851 A23 1.97871 0.00000 0.00000 -0.00012 -0.00012 1.97859 A24 1.36478 -0.00002 0.00000 -0.00074 -0.00074 1.36404 A25 2.14215 0.00001 0.00000 0.00110 0.00110 2.14325 A26 1.66657 -0.00012 0.00000 -0.00171 -0.00171 1.66486 A27 2.11817 0.00001 0.00000 -0.00018 -0.00018 2.11799 A28 1.55162 0.00004 0.00000 -0.00131 -0.00131 1.55032 A29 1.96263 -0.00002 0.00000 0.00053 0.00052 1.96315 A30 1.81885 0.00011 0.00000 -0.00072 -0.00072 1.81813 A31 2.11678 0.00016 0.00000 0.00114 0.00112 2.11790 A32 1.67714 0.00003 0.00000 0.00104 0.00103 1.67817 A33 1.83845 0.00003 0.00000 -0.00087 -0.00087 1.83758 A34 2.27461 -0.00003 0.00000 0.00275 0.00275 2.27736 D1 0.02623 -0.00003 0.00000 -0.00219 -0.00219 0.02404 D2 -3.12731 -0.00001 0.00000 -0.00164 -0.00164 -3.12895 D3 -3.12366 -0.00002 0.00000 -0.00170 -0.00170 -3.12536 D4 0.00599 -0.00001 0.00000 -0.00115 -0.00115 0.00484 D5 0.00105 0.00000 0.00000 -0.00003 -0.00003 0.00102 D6 3.13679 0.00001 0.00000 0.00033 0.00033 3.13712 D7 -3.13257 0.00000 0.00000 -0.00050 -0.00050 -3.13307 D8 0.00317 0.00001 0.00000 -0.00014 -0.00014 0.00303 D9 -0.03703 0.00002 0.00000 0.00314 0.00314 -0.03390 D10 -3.05664 0.00005 0.00000 0.00332 0.00332 -3.05332 D11 3.11601 0.00001 0.00000 0.00261 0.00261 3.11862 D12 0.09640 0.00003 0.00000 0.00279 0.00279 0.09919 D13 0.02103 0.00000 0.00000 -0.00189 -0.00189 0.01915 D14 -2.99457 0.00000 0.00000 -0.00356 -0.00356 -2.99813 D15 3.03997 -0.00002 0.00000 -0.00208 -0.00208 3.03789 D16 0.02437 -0.00003 0.00000 -0.00375 -0.00375 0.02061 D17 0.11531 -0.00008 0.00000 -0.00506 -0.00506 0.11025 D18 1.98291 0.00001 0.00000 -0.00180 -0.00180 1.98111 D19 -2.88722 -0.00003 0.00000 -0.00380 -0.00380 -2.89102 D20 -2.90066 -0.00006 0.00000 -0.00486 -0.00486 -2.90552 D21 -1.03307 0.00004 0.00000 -0.00160 -0.00160 -1.03466 D22 0.37999 0.00000 0.00000 -0.00360 -0.00360 0.37639 D23 0.00473 -0.00002 0.00000 -0.00021 -0.00021 0.00452 D24 -3.13816 -0.00001 0.00000 -0.00029 -0.00029 -3.13845 D25 3.02174 -0.00002 0.00000 0.00155 0.00155 3.02329 D26 -0.12115 -0.00002 0.00000 0.00147 0.00147 -0.11968 D27 -0.47421 -0.00004 0.00000 0.00357 0.00357 -0.47064 D28 1.13546 -0.00007 0.00000 0.00103 0.00103 1.13649 D29 3.06106 -0.00002 0.00000 -0.00107 -0.00108 3.05998 D30 2.79699 -0.00004 0.00000 0.00181 0.00181 2.79880 D31 -1.87653 -0.00007 0.00000 -0.00073 -0.00073 -1.87726 D32 0.04907 -0.00002 0.00000 -0.00284 -0.00284 0.04623 D33 -0.01653 0.00002 0.00000 0.00123 0.00123 -0.01530 D34 3.13115 0.00002 0.00000 0.00086 0.00086 3.13200 D35 3.12641 0.00001 0.00000 0.00132 0.00132 3.12773 D36 -0.00910 0.00001 0.00000 0.00094 0.00094 -0.00816 D37 0.68672 0.00006 0.00000 0.00947 0.00947 0.69619 D38 2.86385 0.00007 0.00000 0.01028 0.01029 2.87413 D39 -1.46445 0.00006 0.00000 0.00954 0.00954 -1.45491 D40 -1.11754 0.00003 0.00000 0.00655 0.00655 -1.11099 D41 1.23442 0.00003 0.00000 0.00977 0.00977 1.24419 D42 1.02550 0.00003 0.00000 0.00746 0.00746 1.03296 D43 -2.90572 0.00003 0.00000 0.01068 0.01068 -2.89504 D44 2.99601 0.00003 0.00000 0.00759 0.00759 3.00360 D45 -0.93521 0.00003 0.00000 0.01081 0.01081 -0.92440 D46 0.25589 0.00004 0.00000 -0.00933 -0.00934 0.24656 D47 -1.76992 -0.00003 0.00000 -0.01061 -0.01061 -1.78053 Item Value Threshold Converged? Maximum Force 0.000839 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.020595 0.001800 NO RMS Displacement 0.003705 0.001200 NO Predicted change in Energy=-3.336134D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.805334 0.226904 0.694611 2 6 0 -1.930344 1.224364 0.426922 3 6 0 -0.735663 0.999869 -0.381124 4 6 0 -0.478276 -0.353274 -0.866312 5 6 0 -1.451180 -1.389043 -0.528729 6 6 0 -2.556875 -1.112676 0.202335 7 1 0 0.119049 2.940843 -0.022872 8 1 0 -3.704308 0.393874 1.283944 9 1 0 -2.093177 2.236616 0.798053 10 6 0 0.185276 1.997623 -0.551500 11 6 0 0.702124 -0.682708 -1.488412 12 1 0 -1.249022 -2.396007 -0.892578 13 1 0 -3.286672 -1.884900 0.446079 14 1 0 1.302399 0.039749 -2.028900 15 8 0 1.772098 1.096246 0.493744 16 16 0 2.040455 -0.325838 0.379494 17 1 0 0.919912 -1.702480 -1.779607 18 1 0 0.966115 1.980196 -1.303975 19 8 0 1.739034 -1.399113 1.268487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353585 0.000000 3 C 2.457279 1.459658 0.000000 4 C 2.861519 2.503977 1.460359 0.000000 5 C 2.437536 2.823609 2.498130 1.460590 0.000000 6 C 1.448635 2.429967 2.849576 2.457493 1.354029 7 H 4.053672 2.710835 2.150874 3.452447 4.633511 8 H 1.087817 2.138024 3.457244 3.948305 3.397229 9 H 2.134669 1.090370 2.182396 3.476428 3.913811 10 C 3.692152 2.455827 1.368455 2.462950 3.761385 11 C 4.230278 3.772972 2.474748 1.374365 2.461020 12 H 3.438159 3.913102 3.472333 2.183461 1.089601 13 H 2.180177 3.392273 3.938757 3.457650 2.136623 14 H 4.932141 4.229066 2.791180 2.162609 3.445890 15 O 4.663581 3.705261 2.657734 3.002506 4.196621 16 S 4.887381 4.262936 3.169048 2.810123 3.761222 17 H 4.870497 4.643183 3.464010 2.146950 2.699077 18 H 4.614348 3.457855 2.169963 2.779009 4.218541 19 O 4.860509 4.588595 3.821054 3.250786 3.661632 6 7 8 9 10 6 C 0.000000 7 H 4.862335 0.000000 8 H 2.180866 4.776282 0.000000 9 H 3.433316 2.462478 2.495502 0.000000 10 C 4.214454 1.083281 4.590177 2.658902 0.000000 11 C 3.696562 3.951949 5.316167 4.643715 2.886020 12 H 2.134537 5.577632 4.306868 5.003202 4.634386 13 H 1.090112 5.925086 2.463585 4.305254 5.303167 14 H 4.604399 3.720324 6.013938 4.934352 2.695171 15 O 4.868703 2.530218 5.577523 4.041461 2.103098 16 S 4.667542 3.811155 5.859890 4.881422 3.115591 17 H 4.045245 5.028712 5.929878 5.589233 3.967203 18 H 4.924052 1.811516 5.570152 3.720691 1.084542 19 O 4.435489 4.809072 5.731057 5.303365 4.155037 11 12 13 14 15 11 C 0.000000 12 H 2.664092 0.000000 13 H 4.593258 2.491034 0.000000 14 H 1.083698 3.705926 5.557821 0.000000 15 O 2.870272 4.821295 5.872024 2.774984 0.000000 16 S 2.325415 4.089551 5.550982 2.545337 1.451685 17 H 1.082664 2.443784 4.762595 1.801057 3.705025 18 H 2.682306 4.922117 6.007317 2.098556 2.159345 19 O 3.031321 3.820010 5.115669 3.624049 2.613070 16 17 18 19 16 S 0.000000 17 H 2.795081 0.000000 18 H 3.050584 3.713551 0.000000 19 O 1.425862 3.170783 4.316792 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.779686 0.149050 -0.765476 2 6 0 1.936667 1.173650 -0.497699 3 6 0 0.762674 0.998496 0.351808 4 6 0 0.489221 -0.335263 0.879972 5 6 0 1.427035 -1.402276 0.540397 6 6 0 2.515688 -1.171188 -0.230855 7 1 0 -0.057640 2.949546 -0.031268 8 1 0 3.663625 0.279371 -1.385970 9 1 0 2.111288 2.171904 -0.900073 10 6 0 -0.129262 2.022001 0.523734 11 6 0 -0.678675 -0.620387 1.546007 12 1 0 1.213017 -2.394492 0.936548 13 1 0 3.219566 -1.966609 -0.476225 14 1 0 -1.245102 0.129788 2.085265 15 8 0 -1.768042 1.132371 -0.448881 16 16 0 -2.065518 -0.279508 -0.289210 17 1 0 -0.910855 -1.626886 1.870373 18 1 0 -0.886656 2.042479 1.299728 19 8 0 -1.816602 -1.382055 -1.158413 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6580694 0.8107652 0.6887366 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0658116435 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:\2017-2018 labs\computational\excercise 3\diels alder\endo\5\ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000022 -0.000411 0.001029 Ang= -0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.540802542929E-02 A.U. after 15 cycles NFock= 14 Conv=0.30D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004999 0.000000138 -0.000001726 2 6 0.000010810 -0.000007960 0.000007362 3 6 -0.000008326 -0.000023937 -0.000037957 4 6 0.000019369 0.000006754 -0.000062061 5 6 0.000010637 0.000012981 0.000003098 6 6 0.000010313 -0.000001659 0.000013711 7 1 -0.000000764 0.000001615 -0.000004146 8 1 0.000002580 -0.000000876 0.000004984 9 1 -0.000000341 0.000000247 -0.000001001 10 6 0.000004599 -0.000007433 -0.000010562 11 6 -0.000026645 0.000034733 0.000125285 12 1 -0.000008178 0.000002238 -0.000013951 13 1 -0.000001950 0.000000592 -0.000003535 14 1 -0.000015854 0.000008903 -0.000032212 15 8 -0.000050704 0.000111868 0.000021394 16 16 0.000071173 -0.000106285 0.000001908 17 1 -0.000025998 -0.000015477 -0.000038686 18 1 0.000002581 -0.000004019 0.000004200 19 8 0.000001699 -0.000012422 0.000023895 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125285 RMS 0.000032928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110654 RMS 0.000018200 Search for a saddle point. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04710 0.00305 0.00830 0.00975 0.01156 Eigenvalues --- 0.01189 0.01546 0.01853 0.01993 0.02226 Eigenvalues --- 0.02446 0.02650 0.02867 0.03033 0.03212 Eigenvalues --- 0.04423 0.04777 0.05395 0.05926 0.06507 Eigenvalues --- 0.06524 0.07147 0.08750 0.10046 0.10578 Eigenvalues --- 0.10947 0.11068 0.11145 0.13116 0.14736 Eigenvalues --- 0.15010 0.15373 0.16502 0.25761 0.25858 Eigenvalues --- 0.26191 0.26274 0.26864 0.27252 0.27685 Eigenvalues --- 0.28051 0.29600 0.31236 0.38557 0.41200 Eigenvalues --- 0.46593 0.48661 0.52554 0.55874 0.60200 Eigenvalues --- 0.69100 Eigenvectors required to have negative eigenvalues: R14 R17 D22 R19 D19 1 -0.79849 -0.38546 0.17542 0.16158 0.15203 D27 R7 D30 A24 R9 1 -0.13817 0.12163 -0.11548 0.11475 0.10508 RFO step: Lambda0=1.975297682D-09 Lambda=-3.18530576D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00051434 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55790 -0.00001 0.00000 -0.00002 -0.00002 2.55788 R2 2.73752 -0.00001 0.00000 0.00002 0.00002 2.73754 R3 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R4 2.75835 -0.00001 0.00000 0.00001 0.00001 2.75836 R5 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R6 2.75968 -0.00004 0.00000 -0.00004 -0.00004 2.75964 R7 2.58601 -0.00001 0.00000 -0.00003 -0.00003 2.58597 R8 2.76012 -0.00002 0.00000 0.00002 0.00002 2.76014 R9 2.59717 -0.00007 0.00000 -0.00029 -0.00029 2.59689 R10 2.55874 0.00000 0.00000 -0.00003 -0.00003 2.55872 R11 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R12 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R13 2.04710 0.00000 0.00000 0.00001 0.00001 2.04712 R14 3.97428 -0.00001 0.00000 -0.00014 -0.00014 3.97414 R15 2.04949 0.00000 0.00000 -0.00001 -0.00001 2.04947 R16 2.04789 0.00001 0.00000 0.00004 0.00004 2.04793 R17 4.39440 0.00005 0.00000 0.00097 0.00097 4.39537 R18 2.04594 0.00002 0.00000 0.00007 0.00007 2.04601 R19 2.74329 0.00011 0.00000 0.00036 0.00036 2.74365 R20 2.69449 0.00002 0.00000 -0.00003 -0.00003 2.69446 A1 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A2 2.12732 0.00000 0.00000 0.00001 0.00001 2.12733 A3 2.05757 0.00000 0.00000 0.00000 0.00000 2.05756 A4 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A5 2.11795 0.00000 0.00000 0.00001 0.00001 2.11796 A6 2.04141 0.00000 0.00000 -0.00001 -0.00001 2.04140 A7 2.06086 0.00000 0.00000 0.00002 0.00002 2.06088 A8 2.10319 -0.00001 0.00000 0.00000 0.00000 2.10319 A9 2.11251 0.00001 0.00000 -0.00007 -0.00007 2.11244 A10 2.05205 0.00001 0.00000 -0.00002 -0.00002 2.05203 A11 2.12217 0.00000 0.00000 -0.00004 -0.00004 2.12213 A12 2.10219 -0.00001 0.00000 0.00006 0.00006 2.10225 A13 2.12232 0.00000 0.00000 0.00001 0.00001 2.12233 A14 2.04272 0.00000 0.00000 -0.00001 -0.00001 2.04270 A15 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A16 2.10863 0.00000 0.00000 0.00000 0.00000 2.10862 A17 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A18 2.12095 0.00000 0.00000 0.00001 0.00001 2.12096 A19 2.13287 0.00000 0.00000 -0.00001 -0.00001 2.13286 A20 1.70460 0.00001 0.00000 -0.00021 -0.00021 1.70438 A21 2.16420 0.00000 0.00000 0.00004 0.00004 2.16425 A22 1.74851 -0.00001 0.00000 -0.00004 -0.00004 1.74846 A23 1.97859 0.00000 0.00000 -0.00003 -0.00003 1.97855 A24 1.36404 0.00000 0.00000 0.00029 0.00029 1.36432 A25 2.14325 -0.00001 0.00000 0.00007 0.00007 2.14332 A26 1.66486 0.00003 0.00000 0.00013 0.00013 1.66499 A27 2.11799 -0.00001 0.00000 -0.00003 -0.00003 2.11796 A28 1.55032 0.00001 0.00000 -0.00011 -0.00011 1.55021 A29 1.96315 0.00000 0.00000 -0.00016 -0.00016 1.96299 A30 1.81813 0.00001 0.00000 0.00031 0.00031 1.81845 A31 2.11790 0.00000 0.00000 0.00015 0.00015 2.11805 A32 1.67817 -0.00004 0.00000 -0.00016 -0.00016 1.67801 A33 1.83758 0.00002 0.00000 0.00013 0.00013 1.83772 A34 2.27736 0.00000 0.00000 0.00004 0.00004 2.27740 D1 0.02404 -0.00001 0.00000 -0.00048 -0.00048 0.02356 D2 -3.12895 0.00000 0.00000 -0.00032 -0.00032 -3.12927 D3 -3.12536 0.00000 0.00000 -0.00041 -0.00041 -3.12577 D4 0.00484 0.00000 0.00000 -0.00025 -0.00025 0.00459 D5 0.00102 0.00000 0.00000 0.00022 0.00022 0.00124 D6 3.13712 0.00001 0.00000 0.00042 0.00042 3.13753 D7 -3.13307 0.00000 0.00000 0.00015 0.00015 -3.13292 D8 0.00303 0.00000 0.00000 0.00035 0.00035 0.00337 D9 -0.03390 0.00000 0.00000 0.00016 0.00016 -0.03373 D10 -3.05332 0.00000 0.00000 0.00066 0.00066 -3.05266 D11 3.11862 0.00000 0.00000 0.00001 0.00001 3.11862 D12 0.09919 0.00000 0.00000 0.00050 0.00051 0.09970 D13 0.01915 0.00001 0.00000 0.00040 0.00040 0.01955 D14 -2.99813 0.00001 0.00000 0.00042 0.00042 -2.99771 D15 3.03789 0.00001 0.00000 -0.00010 -0.00010 3.03779 D16 0.02061 0.00001 0.00000 -0.00008 -0.00008 0.02054 D17 0.11025 -0.00001 0.00000 -0.00082 -0.00082 0.10943 D18 1.98111 -0.00002 0.00000 -0.00103 -0.00103 1.98008 D19 -2.89102 -0.00001 0.00000 -0.00082 -0.00082 -2.89184 D20 -2.90552 -0.00001 0.00000 -0.00031 -0.00031 -2.90584 D21 -1.03466 -0.00001 0.00000 -0.00052 -0.00052 -1.03518 D22 0.37639 0.00000 0.00000 -0.00031 -0.00031 0.37608 D23 0.00452 -0.00001 0.00000 -0.00067 -0.00067 0.00385 D24 -3.13845 -0.00001 0.00000 -0.00076 -0.00076 -3.13921 D25 3.02329 -0.00001 0.00000 -0.00070 -0.00070 3.02259 D26 -0.11968 -0.00001 0.00000 -0.00079 -0.00079 -0.12047 D27 -0.47064 -0.00002 0.00000 0.00010 0.00010 -0.47054 D28 1.13649 0.00001 0.00000 0.00006 0.00006 1.13655 D29 3.05998 0.00004 0.00000 0.00052 0.00052 3.06051 D30 2.79880 -0.00002 0.00000 0.00012 0.00012 2.79892 D31 -1.87726 0.00001 0.00000 0.00009 0.00009 -1.87718 D32 0.04623 0.00004 0.00000 0.00055 0.00055 0.04678 D33 -0.01530 0.00001 0.00000 0.00037 0.00037 -0.01492 D34 3.13200 0.00000 0.00000 0.00017 0.00017 3.13217 D35 3.12773 0.00000 0.00000 0.00047 0.00047 3.12820 D36 -0.00816 0.00000 0.00000 0.00026 0.00026 -0.00789 D37 0.69619 0.00000 0.00000 0.00147 0.00147 0.69766 D38 2.87413 0.00000 0.00000 0.00138 0.00138 2.87551 D39 -1.45491 0.00000 0.00000 0.00138 0.00138 -1.45353 D40 -1.11099 0.00001 0.00000 0.00086 0.00086 -1.11013 D41 1.24419 0.00000 0.00000 0.00088 0.00088 1.24507 D42 1.03296 0.00000 0.00000 0.00092 0.00092 1.03388 D43 -2.89504 -0.00001 0.00000 0.00094 0.00094 -2.89411 D44 3.00360 0.00001 0.00000 0.00074 0.00074 3.00435 D45 -0.92440 0.00000 0.00000 0.00077 0.00077 -0.92364 D46 0.24656 -0.00002 0.00000 -0.00142 -0.00142 0.24514 D47 -1.78053 -0.00001 0.00000 -0.00147 -0.00147 -1.78200 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.002136 0.001800 NO RMS Displacement 0.000514 0.001200 YES Predicted change in Energy=-1.582776D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.805080 0.226886 0.694887 2 6 0 -1.930361 1.224433 0.426690 3 6 0 -0.735816 0.999930 -0.381562 4 6 0 -0.478356 -0.353241 -0.866566 5 6 0 -1.451345 -1.388964 -0.529033 6 6 0 -2.556760 -1.112674 0.202458 7 1 0 0.118819 2.940959 -0.023518 8 1 0 -3.703763 0.393765 1.284690 9 1 0 -2.093230 2.236737 0.797667 10 6 0 0.185249 1.997563 -0.551821 11 6 0 0.702045 -0.682654 -1.488338 12 1 0 -1.249509 -2.395819 -0.893370 13 1 0 -3.286537 -1.884889 0.446292 14 1 0 1.302512 0.039760 -2.028714 15 8 0 1.771077 1.096289 0.494875 16 16 0 2.040525 -0.325741 0.380090 17 1 0 0.919696 -1.702407 -1.779843 18 1 0 0.966453 1.979890 -1.303901 19 8 0 1.739992 -1.399578 1.268680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353574 0.000000 3 C 2.457273 1.459661 0.000000 4 C 2.861525 2.503973 1.460338 0.000000 5 C 2.437530 2.823599 2.498109 1.460602 0.000000 6 C 1.448644 2.429964 2.849564 2.457502 1.354016 7 H 4.053576 2.710772 2.150858 3.452405 4.633487 8 H 1.087817 2.138019 3.457244 3.948312 3.397220 9 H 2.134664 1.090371 2.182394 3.476416 3.913804 10 C 3.692106 2.455814 1.368437 2.462867 3.761320 11 C 4.230090 3.772781 2.474569 1.374213 2.460941 12 H 3.438160 3.913098 3.472310 2.183465 1.089603 13 H 2.180182 3.392268 3.938744 3.457661 2.136616 14 H 4.932072 4.228939 2.791025 2.162529 3.445871 15 O 4.662304 3.704283 2.657431 3.002433 4.196293 16 S 4.887165 4.262998 3.169478 2.810636 3.761663 17 H 4.870361 4.643060 3.463891 2.146829 2.699001 18 H 4.614394 3.457917 2.169965 2.778890 4.218453 19 O 4.861307 4.589758 3.822377 3.251948 3.662857 6 7 8 9 10 6 C 0.000000 7 H 4.862276 0.000000 8 H 2.180871 4.776163 0.000000 9 H 3.433320 2.462404 2.495506 0.000000 10 C 4.214395 1.083288 4.590136 2.658908 0.000000 11 C 3.696420 3.951762 5.315967 4.643514 2.885777 12 H 2.134527 5.577648 4.306865 5.003203 4.634327 13 H 1.090113 5.925030 2.463586 4.305258 5.303109 14 H 4.604369 3.720067 6.013880 4.934187 2.694899 15 O 4.867771 2.530118 5.575949 4.040442 2.103025 16 S 4.667532 3.811454 5.859423 4.881454 3.115806 17 H 4.045126 5.028611 5.929727 5.589109 3.967018 18 H 4.924033 1.811496 5.570234 3.720782 1.084535 19 O 4.436353 4.810223 5.731562 5.304549 4.155962 11 12 13 14 15 11 C 0.000000 12 H 2.664111 0.000000 13 H 4.593142 2.491029 0.000000 14 H 1.083719 3.705922 5.557814 0.000000 15 O 2.870644 4.821408 5.871051 2.775663 0.000000 16 S 2.325928 4.090385 5.550938 2.545700 1.451877 17 H 1.082702 2.443789 4.762496 1.801008 3.705657 18 H 2.681989 4.921976 6.007297 2.098188 2.159575 19 O 3.031908 3.821527 5.116428 3.624346 2.613254 16 17 18 19 16 S 0.000000 17 H 2.795851 0.000000 18 H 3.050474 3.713222 0.000000 19 O 1.425847 3.171448 4.317099 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.779282 0.148551 -0.766216 2 6 0 1.936768 1.173395 -0.497838 3 6 0 0.763076 0.998484 0.352140 4 6 0 0.489454 -0.335225 0.880288 5 6 0 1.427117 -1.402363 0.540637 6 6 0 2.515341 -1.171584 -0.231287 7 1 0 -0.056937 2.949688 -0.030703 8 1 0 3.662798 0.278592 -1.387372 9 1 0 2.111496 2.171645 -0.900176 10 6 0 -0.128798 2.022018 0.524072 11 6 0 -0.678352 -0.620103 1.546272 12 1 0 1.213371 -2.394400 0.937386 13 1 0 3.219019 -1.967125 -0.476840 14 1 0 -1.244742 0.130159 2.085490 15 8 0 -1.766976 1.132607 -0.449599 16 16 0 -2.065708 -0.279120 -0.289188 17 1 0 -0.910468 -1.626518 1.871072 18 1 0 -0.886402 2.042425 1.299853 19 8 0 -1.818039 -1.382304 -1.157915 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6577496 0.8107036 0.6887229 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592239584 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:\2017-2018 labs\computational\excercise 3\diels alder\endo\5\ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000051 -0.000067 0.000094 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.540819515692E-02 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000532 -0.000002890 0.000000953 2 6 0.000006770 0.000000011 0.000005755 3 6 -0.000001912 0.000001099 -0.000003990 4 6 -0.000063435 0.000014549 -0.000008117 5 6 0.000004555 0.000000084 -0.000001308 6 6 0.000000705 0.000000398 0.000008252 7 1 0.000003428 -0.000002205 -0.000000156 8 1 0.000000458 -0.000000082 0.000000794 9 1 0.000000213 -0.000000099 0.000000628 10 6 -0.000013536 0.000013712 -0.000007644 11 6 0.000072462 -0.000017896 0.000011817 12 1 -0.000002638 0.000001001 -0.000004722 13 1 -0.000000968 0.000000351 -0.000001666 14 1 -0.000010668 0.000004280 -0.000009800 15 8 0.000010680 -0.000069280 0.000003435 16 16 0.000009909 0.000067436 0.000003450 17 1 -0.000010715 -0.000004307 -0.000013249 18 1 -0.000000389 -0.000003630 0.000000264 19 8 -0.000004389 -0.000002531 0.000015306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072462 RMS 0.000019234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059361 RMS 0.000009379 Search for a saddle point. Step number 9 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04639 0.00372 0.00727 0.00895 0.01163 Eigenvalues --- 0.01224 0.01513 0.01853 0.02003 0.02222 Eigenvalues --- 0.02441 0.02602 0.02858 0.03033 0.03202 Eigenvalues --- 0.04368 0.04776 0.05394 0.05901 0.06508 Eigenvalues --- 0.06514 0.06990 0.08687 0.10045 0.10539 Eigenvalues --- 0.10947 0.11067 0.11145 0.13105 0.14736 Eigenvalues --- 0.15010 0.15370 0.16503 0.25761 0.25858 Eigenvalues --- 0.26195 0.26274 0.26864 0.27250 0.27685 Eigenvalues --- 0.28051 0.29767 0.31225 0.38647 0.41223 Eigenvalues --- 0.46594 0.48647 0.52614 0.55877 0.60200 Eigenvalues --- 0.69101 Eigenvectors required to have negative eigenvalues: R14 R17 D22 R19 D19 1 -0.79392 -0.39146 0.17885 0.16512 0.16080 D27 R7 D30 A24 R9 1 -0.14053 0.12033 -0.12009 0.11052 0.10142 RFO step: Lambda0=4.410520255D-09 Lambda=-9.44980240D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00043231 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55788 0.00000 0.00000 0.00001 0.00001 2.55790 R2 2.73754 0.00000 0.00000 -0.00002 -0.00002 2.73752 R3 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R4 2.75836 0.00000 0.00000 -0.00001 -0.00001 2.75834 R5 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R6 2.75964 0.00000 0.00000 -0.00001 -0.00001 2.75963 R7 2.58597 0.00000 0.00000 0.00002 0.00002 2.58599 R8 2.76014 0.00000 0.00000 -0.00003 -0.00003 2.76011 R9 2.59689 0.00005 0.00000 0.00018 0.00018 2.59706 R10 2.55872 0.00000 0.00000 0.00002 0.00002 2.55874 R11 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R12 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R13 2.04712 0.00000 0.00000 -0.00002 -0.00002 2.04710 R14 3.97414 0.00001 0.00000 -0.00019 -0.00019 3.97395 R15 2.04947 0.00000 0.00000 0.00000 0.00000 2.04948 R16 2.04793 0.00000 0.00000 -0.00001 -0.00001 2.04792 R17 4.39537 0.00002 0.00000 -0.00003 -0.00003 4.39534 R18 2.04601 0.00001 0.00000 0.00000 0.00000 2.04601 R19 2.74365 -0.00006 0.00000 -0.00020 -0.00020 2.74345 R20 2.69446 0.00001 0.00000 0.00003 0.00003 2.69449 A1 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A2 2.12733 0.00000 0.00000 -0.00001 -0.00001 2.12732 A3 2.05756 0.00000 0.00000 0.00001 0.00001 2.05757 A4 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A5 2.11796 0.00000 0.00000 -0.00001 -0.00001 2.11795 A6 2.04140 0.00000 0.00000 0.00001 0.00001 2.04141 A7 2.06088 0.00000 0.00000 0.00000 0.00000 2.06088 A8 2.10319 0.00000 0.00000 -0.00001 -0.00001 2.10318 A9 2.11244 0.00000 0.00000 -0.00001 -0.00001 2.11242 A10 2.05203 0.00000 0.00000 0.00001 0.00001 2.05204 A11 2.12213 -0.00001 0.00000 0.00000 0.00000 2.12213 A12 2.10225 0.00000 0.00000 -0.00004 -0.00004 2.10221 A13 2.12233 0.00000 0.00000 0.00000 0.00000 2.12233 A14 2.04270 0.00000 0.00000 0.00001 0.00001 2.04271 A15 2.11815 0.00000 0.00000 -0.00001 -0.00001 2.11814 A16 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A17 2.05359 0.00000 0.00000 0.00001 0.00001 2.05360 A18 2.12096 0.00000 0.00000 -0.00001 -0.00001 2.12096 A19 2.13286 0.00000 0.00000 0.00007 0.00007 2.13293 A20 1.70438 0.00000 0.00000 -0.00018 -0.00018 1.70420 A21 2.16425 0.00000 0.00000 -0.00010 -0.00010 2.16415 A22 1.74846 0.00000 0.00000 -0.00013 -0.00013 1.74833 A23 1.97855 0.00000 0.00000 0.00002 0.00002 1.97858 A24 1.36432 0.00000 0.00000 0.00031 0.00031 1.36464 A25 2.14332 0.00000 0.00000 -0.00009 -0.00009 2.14323 A26 1.66499 0.00000 0.00000 0.00014 0.00014 1.66514 A27 2.11796 0.00000 0.00000 -0.00012 -0.00012 2.11783 A28 1.55021 0.00000 0.00000 0.00006 0.00006 1.55026 A29 1.96299 0.00000 0.00000 0.00004 0.00004 1.96303 A30 1.81845 0.00001 0.00000 0.00028 0.00028 1.81873 A31 2.11805 0.00002 0.00000 0.00013 0.00013 2.11819 A32 1.67801 0.00000 0.00000 0.00002 0.00002 1.67803 A33 1.83772 0.00001 0.00000 0.00008 0.00008 1.83779 A34 2.27740 -0.00001 0.00000 -0.00011 -0.00011 2.27729 D1 0.02356 0.00000 0.00000 -0.00027 -0.00027 0.02329 D2 -3.12927 0.00000 0.00000 -0.00020 -0.00020 -3.12947 D3 -3.12577 0.00000 0.00000 -0.00021 -0.00021 -3.12598 D4 0.00459 0.00000 0.00000 -0.00014 -0.00014 0.00444 D5 0.00124 0.00000 0.00000 0.00025 0.00025 0.00148 D6 3.13753 0.00000 0.00000 0.00036 0.00036 3.13789 D7 -3.13292 0.00000 0.00000 0.00019 0.00019 -3.13273 D8 0.00337 0.00000 0.00000 0.00030 0.00030 0.00368 D9 -0.03373 0.00000 0.00000 -0.00014 -0.00014 -0.03387 D10 -3.05266 0.00000 0.00000 0.00011 0.00011 -3.05255 D11 3.11862 0.00000 0.00000 -0.00020 -0.00020 3.11842 D12 0.09970 0.00000 0.00000 0.00004 0.00004 0.09974 D13 0.01955 0.00000 0.00000 0.00055 0.00055 0.02010 D14 -2.99771 0.00001 0.00000 0.00084 0.00084 -2.99687 D15 3.03779 0.00000 0.00000 0.00030 0.00030 3.03810 D16 0.02054 0.00001 0.00000 0.00059 0.00059 0.02113 D17 0.10943 0.00000 0.00000 -0.00041 -0.00041 0.10902 D18 1.98008 0.00000 0.00000 -0.00067 -0.00067 1.97942 D19 -2.89184 0.00000 0.00000 -0.00042 -0.00042 -2.89226 D20 -2.90584 0.00000 0.00000 -0.00015 -0.00015 -2.90599 D21 -1.03518 0.00000 0.00000 -0.00042 -0.00042 -1.03560 D22 0.37608 0.00000 0.00000 -0.00016 -0.00016 0.37592 D23 0.00385 0.00000 0.00000 -0.00059 -0.00059 0.00326 D24 -3.13921 0.00000 0.00000 -0.00062 -0.00062 -3.13983 D25 3.02259 -0.00001 0.00000 -0.00087 -0.00087 3.02172 D26 -0.12047 -0.00001 0.00000 -0.00091 -0.00091 -0.12137 D27 -0.47054 -0.00001 0.00000 -0.00060 -0.00060 -0.47114 D28 1.13655 -0.00001 0.00000 -0.00045 -0.00045 1.13610 D29 3.06051 0.00000 0.00000 -0.00005 -0.00005 3.06046 D30 2.79892 -0.00001 0.00000 -0.00030 -0.00030 2.79861 D31 -1.87718 0.00000 0.00000 -0.00015 -0.00015 -1.87733 D32 0.04678 0.00001 0.00000 0.00025 0.00025 0.04703 D33 -0.01492 0.00000 0.00000 0.00019 0.00019 -0.01473 D34 3.13217 0.00000 0.00000 0.00008 0.00008 3.13225 D35 3.12820 0.00000 0.00000 0.00023 0.00023 3.12843 D36 -0.00789 0.00000 0.00000 0.00012 0.00012 -0.00778 D37 0.69766 0.00000 0.00000 0.00044 0.00044 0.69810 D38 2.87551 0.00000 0.00000 0.00042 0.00042 2.87594 D39 -1.45353 0.00000 0.00000 0.00050 0.00050 -1.45302 D40 -1.11013 0.00000 0.00000 0.00035 0.00035 -1.10978 D41 1.24507 0.00000 0.00000 0.00028 0.00028 1.24535 D42 1.03388 0.00000 0.00000 0.00027 0.00027 1.03415 D43 -2.89411 -0.00001 0.00000 0.00020 0.00020 -2.89391 D44 3.00435 0.00000 0.00000 0.00035 0.00035 3.00470 D45 -0.92364 0.00000 0.00000 0.00028 0.00028 -0.92336 D46 0.24514 0.00001 0.00000 -0.00035 -0.00035 0.24479 D47 -1.78200 0.00000 0.00000 -0.00043 -0.00043 -1.78243 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001936 0.001800 NO RMS Displacement 0.000432 0.001200 YES Predicted change in Energy=-4.504362D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.804790 0.226762 0.695232 2 6 0 -1.930170 1.224355 0.426846 3 6 0 -0.735872 0.999944 -0.381782 4 6 0 -0.478441 -0.353217 -0.866816 5 6 0 -1.451564 -1.388873 -0.529531 6 6 0 -2.556759 -1.112672 0.202346 7 1 0 0.118793 2.941051 -0.023971 8 1 0 -3.703197 0.393541 1.285483 9 1 0 -2.092923 2.236611 0.798004 10 6 0 0.185183 1.997584 -0.552136 11 6 0 0.702263 -0.682802 -1.488130 12 1 0 -1.250054 -2.395600 -0.894394 13 1 0 -3.286605 -1.884860 0.446060 14 1 0 1.302767 0.039511 -2.028590 15 8 0 1.770550 1.096427 0.495158 16 16 0 2.040350 -0.325436 0.380473 17 1 0 0.919758 -1.702611 -1.779560 18 1 0 0.966367 1.979752 -1.304234 19 8 0 1.739956 -1.399220 1.269204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353582 0.000000 3 C 2.457273 1.459653 0.000000 4 C 2.861515 2.503958 1.460332 0.000000 5 C 2.437527 2.823594 2.498097 1.460587 0.000000 6 C 1.448634 2.429961 2.849558 2.457496 1.354026 7 H 4.053635 2.710817 2.150902 3.452430 4.633558 8 H 1.087818 2.138022 3.457241 3.948302 3.397223 9 H 2.134669 1.090371 2.182391 3.476404 3.913800 10 C 3.692110 2.455811 1.368448 2.462861 3.761322 11 C 4.230106 3.772808 2.474646 1.374307 2.460980 12 H 3.438153 3.913095 3.472301 2.183455 1.089601 13 H 2.180179 3.392271 3.938737 3.457652 2.136622 14 H 4.932169 4.229054 2.791139 2.162558 3.445838 15 O 4.661553 3.703560 2.657157 3.002399 4.196275 16 S 4.886653 4.262515 3.169396 2.810838 3.761977 17 H 4.870250 4.643000 3.463913 2.146842 2.698921 18 H 4.614375 3.457916 2.169921 2.778767 4.218316 19 O 4.860862 4.589394 3.822495 3.252382 3.663517 6 7 8 9 10 6 C 0.000000 7 H 4.862353 0.000000 8 H 2.180868 4.776200 0.000000 9 H 3.433315 2.462431 2.495501 0.000000 10 C 4.214402 1.083280 4.590131 2.658906 0.000000 11 C 3.696447 3.951773 5.315969 4.643538 2.885815 12 H 2.134531 5.577744 4.306865 5.003201 4.634341 13 H 1.090112 5.925123 2.463593 4.305260 5.303120 14 H 4.604405 3.720111 6.013992 4.934328 2.694988 15 O 4.867388 2.529908 5.574995 4.039574 2.102926 16 S 4.667428 3.811286 5.858695 4.880816 3.115739 17 H 4.045016 5.028641 5.929592 5.589057 3.967066 18 H 4.923950 1.811505 5.570236 3.720838 1.084536 19 O 4.436446 4.810242 5.730810 5.303986 4.156065 11 12 13 14 15 11 C 0.000000 12 H 2.664159 0.000000 13 H 4.593158 2.491026 0.000000 14 H 1.083715 3.705815 5.557826 0.000000 15 O 2.870597 4.821738 5.870715 2.775823 0.000000 16 S 2.325912 4.091164 5.550906 2.545742 1.451772 17 H 1.082703 2.443734 4.762362 1.801028 3.705780 18 H 2.681932 4.921808 6.007206 2.098187 2.159811 19 O 3.031988 3.822838 5.116613 3.624434 2.613109 16 17 18 19 16 S 0.000000 17 H 2.796083 0.000000 18 H 3.050503 3.713207 0.000000 19 O 1.425865 3.171708 4.317230 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.778821 0.148689 -0.766749 2 6 0 1.936328 1.173477 -0.498051 3 6 0 0.763008 0.998494 0.352412 4 6 0 0.489621 -0.335256 0.880561 5 6 0 1.427509 -1.402206 0.541006 6 6 0 2.515390 -1.171368 -0.231402 7 1 0 -0.057282 2.949710 -0.030028 8 1 0 3.661964 0.278748 -1.388431 9 1 0 2.110781 2.171714 -0.900543 10 6 0 -0.128946 2.021933 0.524578 11 6 0 -0.678402 -0.620468 1.546217 12 1 0 1.214260 -2.394150 0.938250 13 1 0 3.219203 -1.966792 -0.476946 14 1 0 -1.244853 0.129612 2.085615 15 8 0 -1.766687 1.132473 -0.449569 16 16 0 -2.065596 -0.279123 -0.289278 17 1 0 -0.910220 -1.626984 1.870920 18 1 0 -0.886452 2.042065 1.300463 19 8 0 -1.818042 -1.382189 -1.158216 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575848 0.8107300 0.6888054 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0606164951 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:\2017-2018 labs\computational\excercise 3\diels alder\endo\5\ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000044 -0.000017 -0.000033 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.540823418356E-02 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000973 0.000003039 -0.000000403 2 6 -0.000001159 -0.000001616 0.000002177 3 6 0.000003839 -0.000004146 -0.000003977 4 6 0.000018379 -0.000006460 -0.000017022 5 6 -0.000002258 0.000001061 -0.000000747 6 6 0.000002553 -0.000001954 -0.000000290 7 1 0.000001619 -0.000003029 0.000003858 8 1 -0.000000593 0.000000257 -0.000000825 9 1 0.000000853 -0.000000334 0.000001322 10 6 -0.000007476 0.000000613 -0.000005440 11 6 -0.000019089 0.000012560 0.000024475 12 1 0.000000314 -0.000000289 0.000000315 13 1 -0.000000060 -0.000000027 -0.000000032 14 1 -0.000003105 0.000001648 0.000000012 15 8 -0.000000274 0.000038134 -0.000003070 16 16 0.000008934 -0.000039964 0.000002342 17 1 -0.000001024 -0.000000588 -0.000004107 18 1 -0.000000271 0.000001564 -0.000001427 19 8 -0.000002153 -0.000000468 0.000002840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039964 RMS 0.000009538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035064 RMS 0.000005002 Search for a saddle point. Step number 10 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04470 0.00329 0.00565 0.00902 0.01161 Eigenvalues --- 0.01261 0.01530 0.01851 0.02016 0.02189 Eigenvalues --- 0.02401 0.02475 0.02836 0.03031 0.03198 Eigenvalues --- 0.04323 0.04776 0.05393 0.05858 0.06462 Eigenvalues --- 0.06515 0.06880 0.08623 0.10043 0.10514 Eigenvalues --- 0.10947 0.11066 0.11145 0.13101 0.14736 Eigenvalues --- 0.15010 0.15367 0.16502 0.25762 0.25857 Eigenvalues --- 0.26198 0.26274 0.26862 0.27249 0.27687 Eigenvalues --- 0.28051 0.29906 0.31218 0.38703 0.41226 Eigenvalues --- 0.46594 0.48634 0.52651 0.55885 0.60199 Eigenvalues --- 0.69102 Eigenvectors required to have negative eigenvalues: R14 R17 D22 R19 D19 1 -0.78636 -0.40663 0.17492 0.16322 0.15483 D27 D30 R7 A24 R9 1 -0.14910 -0.12390 0.11961 0.10598 0.10404 RFO step: Lambda0=3.602900617D-11 Lambda=-2.66699611D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00029207 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55790 0.00000 0.00000 -0.00001 -0.00001 2.55789 R2 2.73752 0.00000 0.00000 0.00001 0.00001 2.73753 R3 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R4 2.75834 0.00000 0.00000 0.00001 0.00001 2.75835 R5 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R6 2.75963 0.00000 0.00000 0.00001 0.00001 2.75964 R7 2.58599 0.00000 0.00000 -0.00001 -0.00001 2.58598 R8 2.76011 0.00000 0.00000 0.00001 0.00001 2.76012 R9 2.59706 -0.00003 0.00000 -0.00006 -0.00006 2.59701 R10 2.55874 0.00000 0.00000 -0.00001 -0.00001 2.55873 R11 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R12 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R13 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R14 3.97395 0.00000 0.00000 0.00010 0.00010 3.97406 R15 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R16 2.04792 0.00000 0.00000 0.00001 0.00001 2.04793 R17 4.39534 0.00000 0.00000 0.00006 0.00006 4.39540 R18 2.04601 0.00000 0.00000 0.00000 0.00000 2.04601 R19 2.74345 0.00004 0.00000 0.00008 0.00008 2.74353 R20 2.69449 0.00000 0.00000 0.00000 0.00000 2.69450 A1 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A2 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A3 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A4 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A5 2.11795 0.00000 0.00000 0.00000 0.00000 2.11796 A6 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 A7 2.06088 0.00000 0.00000 -0.00001 -0.00001 2.06087 A8 2.10318 0.00000 0.00000 0.00000 0.00000 2.10318 A9 2.11242 0.00000 0.00000 0.00001 0.00001 2.11243 A10 2.05204 0.00000 0.00000 0.00000 0.00000 2.05204 A11 2.12213 0.00000 0.00000 -0.00004 -0.00004 2.12209 A12 2.10221 0.00000 0.00000 0.00003 0.00003 2.10224 A13 2.12233 0.00000 0.00000 0.00000 0.00000 2.12233 A14 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A15 2.11814 0.00000 0.00000 0.00001 0.00001 2.11815 A16 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A17 2.05360 0.00000 0.00000 0.00000 0.00000 2.05359 A18 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A19 2.13293 0.00000 0.00000 -0.00001 -0.00001 2.13293 A20 1.70420 0.00000 0.00000 0.00007 0.00007 1.70427 A21 2.16415 0.00000 0.00000 0.00000 0.00000 2.16415 A22 1.74833 0.00000 0.00000 -0.00014 -0.00014 1.74819 A23 1.97858 0.00000 0.00000 0.00001 0.00001 1.97859 A24 1.36464 0.00000 0.00000 0.00000 0.00000 1.36464 A25 2.14323 0.00000 0.00000 -0.00001 -0.00001 2.14321 A26 1.66514 0.00001 0.00000 0.00002 0.00002 1.66516 A27 2.11783 0.00000 0.00000 0.00003 0.00003 2.11787 A28 1.55026 0.00000 0.00000 -0.00009 -0.00009 1.55017 A29 1.96303 0.00000 0.00000 -0.00002 -0.00002 1.96300 A30 1.81873 0.00000 0.00000 0.00007 0.00007 1.81880 A31 2.11819 0.00000 0.00000 -0.00003 -0.00003 2.11815 A32 1.67803 -0.00001 0.00000 -0.00012 -0.00013 1.67791 A33 1.83779 0.00000 0.00000 0.00008 0.00008 1.83788 A34 2.27729 0.00000 0.00000 -0.00009 -0.00009 2.27720 D1 0.02329 0.00000 0.00000 0.00004 0.00004 0.02333 D2 -3.12947 0.00000 0.00000 0.00002 0.00002 -3.12944 D3 -3.12598 0.00000 0.00000 0.00003 0.00003 -3.12595 D4 0.00444 0.00000 0.00000 0.00002 0.00002 0.00446 D5 0.00148 0.00000 0.00000 0.00007 0.00007 0.00156 D6 3.13789 0.00000 0.00000 0.00007 0.00007 3.13796 D7 -3.13273 0.00000 0.00000 0.00008 0.00008 -3.13265 D8 0.00368 0.00000 0.00000 0.00008 0.00008 0.00375 D9 -0.03387 0.00000 0.00000 -0.00022 -0.00022 -0.03409 D10 -3.05255 0.00000 0.00000 -0.00024 -0.00024 -3.05279 D11 3.11842 0.00000 0.00000 -0.00021 -0.00021 3.11821 D12 0.09974 0.00000 0.00000 -0.00023 -0.00023 0.09952 D13 0.02010 0.00000 0.00000 0.00028 0.00028 0.02038 D14 -2.99687 0.00000 0.00000 0.00030 0.00030 -2.99657 D15 3.03810 0.00000 0.00000 0.00030 0.00030 3.03840 D16 0.02113 0.00000 0.00000 0.00032 0.00032 0.02145 D17 0.10902 0.00000 0.00000 0.00010 0.00010 0.10913 D18 1.97942 0.00000 0.00000 -0.00002 -0.00002 1.97939 D19 -2.89226 0.00000 0.00000 0.00002 0.00002 -2.89223 D20 -2.90599 0.00000 0.00000 0.00009 0.00009 -2.90590 D21 -1.03560 0.00000 0.00000 -0.00004 -0.00004 -1.03564 D22 0.37592 0.00000 0.00000 0.00000 0.00000 0.37592 D23 0.00326 0.00000 0.00000 -0.00019 -0.00019 0.00307 D24 -3.13983 0.00000 0.00000 -0.00018 -0.00018 -3.14001 D25 3.02172 0.00000 0.00000 -0.00021 -0.00021 3.02151 D26 -0.12137 0.00000 0.00000 -0.00020 -0.00020 -0.12157 D27 -0.47114 0.00000 0.00000 -0.00002 -0.00002 -0.47116 D28 1.13610 0.00000 0.00000 -0.00011 -0.00011 1.13599 D29 3.06046 0.00000 0.00000 -0.00001 -0.00001 3.06046 D30 2.79861 0.00000 0.00000 0.00000 0.00000 2.79861 D31 -1.87733 0.00000 0.00000 -0.00009 -0.00009 -1.87742 D32 0.04703 0.00000 0.00000 0.00001 0.00001 0.04705 D33 -0.01473 0.00000 0.00000 0.00001 0.00001 -0.01472 D34 3.13225 0.00000 0.00000 0.00001 0.00001 3.13226 D35 3.12843 0.00000 0.00000 0.00000 0.00000 3.12842 D36 -0.00778 0.00000 0.00000 0.00000 0.00000 -0.00778 D37 0.69810 0.00000 0.00000 -0.00062 -0.00062 0.69748 D38 2.87594 0.00000 0.00000 -0.00065 -0.00065 2.87529 D39 -1.45302 0.00000 0.00000 -0.00061 -0.00061 -1.45364 D40 -1.10978 0.00000 0.00000 -0.00045 -0.00045 -1.11023 D41 1.24535 0.00000 0.00000 -0.00058 -0.00058 1.24477 D42 1.03415 0.00000 0.00000 -0.00047 -0.00047 1.03368 D43 -2.89391 0.00000 0.00000 -0.00060 -0.00060 -2.89451 D44 3.00470 0.00000 0.00000 -0.00051 -0.00051 3.00419 D45 -0.92336 0.00000 0.00000 -0.00064 -0.00064 -0.92400 D46 0.24479 0.00000 0.00000 0.00063 0.00063 0.24542 D47 -1.78243 0.00000 0.00000 0.00069 0.00069 -1.78174 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001196 0.001800 YES RMS Displacement 0.000292 0.001200 YES Predicted change in Energy=-1.331697D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3536 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4597 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0904 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3684 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4606 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3743 -DE/DX = 0.0 ! ! R10 R(5,6) 1.354 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0896 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0901 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0833 -DE/DX = 0.0 ! ! R14 R(10,15) 2.1029 -DE/DX = 0.0 ! ! R15 R(10,18) 1.0845 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0837 -DE/DX = 0.0 ! ! R17 R(11,16) 2.3259 -DE/DX = 0.0 ! ! R18 R(11,17) 1.0827 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4518 -DE/DX = 0.0 ! ! R20 R(16,19) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.222 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.8864 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.8902 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6831 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3498 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.9641 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.0795 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.5032 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.033 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.5733 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.5892 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4475 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6007 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.0388 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3605 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.815 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.6623 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.522 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.208 -DE/DX = 0.0 ! ! A20 A(3,10,15) 97.6436 -DE/DX = 0.0 ! ! A21 A(3,10,18) 123.9968 -DE/DX = 0.0 ! ! A22 A(7,10,15) 100.1722 -DE/DX = 0.0 ! ! A23 A(7,10,18) 113.3642 -DE/DX = 0.0 ! ! A24 A(15,10,18) 78.1879 -DE/DX = 0.0 ! ! A25 A(4,11,14) 122.7978 -DE/DX = 0.0 ! ! A26 A(4,11,16) 95.4053 -DE/DX = 0.0 ! ! A27 A(4,11,17) 121.343 -DE/DX = 0.0 ! ! A28 A(14,11,16) 88.8235 -DE/DX = 0.0 ! ! A29 A(14,11,17) 112.4731 -DE/DX = 0.0 ! ! A30 A(16,11,17) 104.2055 -DE/DX = 0.0 ! ! A31 A(10,15,16) 121.3631 -DE/DX = 0.0 ! ! A32 A(11,16,15) 96.1442 -DE/DX = 0.0 ! ! A33 A(11,16,19) 105.2978 -DE/DX = 0.0 ! ! A34 A(15,16,19) 130.4791 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.3345 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.3054 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.1055 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.2547 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0851 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.7879 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.4923 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.2106 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.9409 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -174.8983 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 178.6722 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 5.7148 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 1.1516 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -171.7078 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 174.0701 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 1.2106 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 6.2465 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) 113.4122 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) -165.7141 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -166.5009 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) -59.3353 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) 21.5385 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.1868 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.8991 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 173.1318 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -6.9542 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -26.9943 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) 65.094 -DE/DX = 0.0 ! ! D29 D(3,4,11,17) 175.3516 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 160.3488 -DE/DX = 0.0 ! ! D31 D(5,4,11,16) -107.5629 -DE/DX = 0.0 ! ! D32 D(5,4,11,17) 2.6947 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.844 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 179.4647 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.2457 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.4456 -DE/DX = 0.0 ! ! D37 D(3,10,15,16) 39.9982 -DE/DX = 0.0 ! ! D38 D(7,10,15,16) 164.7791 -DE/DX = 0.0 ! ! D39 D(18,10,15,16) -83.2522 -DE/DX = 0.0 ! ! D40 D(4,11,16,15) -63.5857 -DE/DX = 0.0 ! ! D41 D(4,11,16,19) 71.3531 -DE/DX = 0.0 ! ! D42 D(14,11,16,15) 59.2524 -DE/DX = 0.0 ! ! D43 D(14,11,16,19) -165.8087 -DE/DX = 0.0 ! ! D44 D(17,11,16,15) 172.1566 -DE/DX = 0.0 ! ! D45 D(17,11,16,19) -52.9046 -DE/DX = 0.0 ! ! D46 D(10,15,16,11) 14.0255 -DE/DX = 0.0 ! ! D47 D(10,15,16,19) -102.1255 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.804790 0.226762 0.695232 2 6 0 -1.930170 1.224355 0.426846 3 6 0 -0.735872 0.999944 -0.381782 4 6 0 -0.478441 -0.353217 -0.866816 5 6 0 -1.451564 -1.388873 -0.529531 6 6 0 -2.556759 -1.112672 0.202346 7 1 0 0.118793 2.941051 -0.023971 8 1 0 -3.703197 0.393541 1.285483 9 1 0 -2.092923 2.236611 0.798004 10 6 0 0.185183 1.997584 -0.552136 11 6 0 0.702263 -0.682802 -1.488130 12 1 0 -1.250054 -2.395600 -0.894394 13 1 0 -3.286605 -1.884860 0.446060 14 1 0 1.302767 0.039511 -2.028590 15 8 0 1.770550 1.096427 0.495158 16 16 0 2.040350 -0.325436 0.380473 17 1 0 0.919758 -1.702611 -1.779560 18 1 0 0.966367 1.979752 -1.304234 19 8 0 1.739956 -1.399220 1.269204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353582 0.000000 3 C 2.457273 1.459653 0.000000 4 C 2.861515 2.503958 1.460332 0.000000 5 C 2.437527 2.823594 2.498097 1.460587 0.000000 6 C 1.448634 2.429961 2.849558 2.457496 1.354026 7 H 4.053635 2.710817 2.150902 3.452430 4.633558 8 H 1.087818 2.138022 3.457241 3.948302 3.397223 9 H 2.134669 1.090371 2.182391 3.476404 3.913800 10 C 3.692110 2.455811 1.368448 2.462861 3.761322 11 C 4.230106 3.772808 2.474646 1.374307 2.460980 12 H 3.438153 3.913095 3.472301 2.183455 1.089601 13 H 2.180179 3.392271 3.938737 3.457652 2.136622 14 H 4.932169 4.229054 2.791139 2.162558 3.445838 15 O 4.661553 3.703560 2.657157 3.002399 4.196275 16 S 4.886653 4.262515 3.169396 2.810838 3.761977 17 H 4.870250 4.643000 3.463913 2.146842 2.698921 18 H 4.614375 3.457916 2.169921 2.778767 4.218316 19 O 4.860862 4.589394 3.822495 3.252382 3.663517 6 7 8 9 10 6 C 0.000000 7 H 4.862353 0.000000 8 H 2.180868 4.776200 0.000000 9 H 3.433315 2.462431 2.495501 0.000000 10 C 4.214402 1.083280 4.590131 2.658906 0.000000 11 C 3.696447 3.951773 5.315969 4.643538 2.885815 12 H 2.134531 5.577744 4.306865 5.003201 4.634341 13 H 1.090112 5.925123 2.463593 4.305260 5.303120 14 H 4.604405 3.720111 6.013992 4.934328 2.694988 15 O 4.867388 2.529908 5.574995 4.039574 2.102926 16 S 4.667428 3.811286 5.858695 4.880816 3.115739 17 H 4.045016 5.028641 5.929592 5.589057 3.967066 18 H 4.923950 1.811505 5.570236 3.720838 1.084536 19 O 4.436446 4.810242 5.730810 5.303986 4.156065 11 12 13 14 15 11 C 0.000000 12 H 2.664159 0.000000 13 H 4.593158 2.491026 0.000000 14 H 1.083715 3.705815 5.557826 0.000000 15 O 2.870597 4.821738 5.870715 2.775823 0.000000 16 S 2.325912 4.091164 5.550906 2.545742 1.451772 17 H 1.082703 2.443734 4.762362 1.801028 3.705780 18 H 2.681932 4.921808 6.007206 2.098187 2.159811 19 O 3.031988 3.822838 5.116613 3.624434 2.613109 16 17 18 19 16 S 0.000000 17 H 2.796083 0.000000 18 H 3.050503 3.713207 0.000000 19 O 1.425865 3.171708 4.317230 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.778821 0.148689 -0.766749 2 6 0 1.936328 1.173477 -0.498051 3 6 0 0.763008 0.998494 0.352412 4 6 0 0.489621 -0.335256 0.880561 5 6 0 1.427509 -1.402206 0.541006 6 6 0 2.515390 -1.171368 -0.231402 7 1 0 -0.057282 2.949710 -0.030028 8 1 0 3.661964 0.278748 -1.388431 9 1 0 2.110781 2.171714 -0.900543 10 6 0 -0.128946 2.021933 0.524578 11 6 0 -0.678402 -0.620468 1.546217 12 1 0 1.214260 -2.394150 0.938250 13 1 0 3.219203 -1.966792 -0.476946 14 1 0 -1.244853 0.129612 2.085615 15 8 0 -1.766687 1.132473 -0.449569 16 16 0 -2.065596 -0.279123 -0.289278 17 1 0 -0.910220 -1.626984 1.870920 18 1 0 -0.886452 2.042065 1.300463 19 8 0 -1.818042 -1.382189 -1.158216 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575848 0.8107300 0.6888054 ********************************************************************** 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 -- -1.16688 -1.09743 -1.08157 -1.01590 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74639 -0.71336 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56410 -0.54223 Alpha occ. eigenvalues -- -0.53459 -0.52715 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43961 -0.43349 -0.42444 Alpha occ. eigenvalues -- -0.39986 -0.37828 -0.34187 -0.31061 Alpha virt. eigenvalues -- -0.03547 -0.00813 0.02266 0.03184 0.04513 Alpha virt. eigenvalues -- 0.09321 0.10421 0.14092 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18168 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21470 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28460 0.29404 Alpha virt. eigenvalues -- 0.30008 0.30523 0.33600 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16688 -1.09743 -1.08157 -1.01590 -0.98976 1 1 C 1S 0.01504 0.27686 -0.16416 0.36625 0.17675 2 1PX -0.00850 -0.09258 0.04635 -0.03903 -0.04925 3 1PY -0.00031 -0.00293 0.00635 -0.04770 0.13499 4 1PZ 0.00493 0.06165 -0.03273 0.03945 -0.00469 5 2 C 1S 0.02352 0.30717 -0.15164 0.14486 0.38240 6 1PX -0.01036 -0.03231 -0.00474 0.13180 -0.03105 7 1PY -0.00766 -0.09031 0.05334 -0.10977 0.01348 8 1PZ 0.00673 0.04642 -0.01386 -0.05439 0.01744 9 3 C 1S 0.06815 0.38375 -0.10995 -0.27893 0.29206 10 1PX -0.02353 0.01059 -0.04869 0.16612 0.03755 11 1PY -0.01770 -0.05937 0.03627 -0.04589 0.19155 12 1PZ 0.00482 -0.00586 0.01387 -0.08306 -0.08852 13 4 C 1S 0.09722 0.38036 -0.12704 -0.27198 -0.30998 14 1PX -0.03425 0.03685 -0.04713 0.15039 0.04027 15 1PY 0.00678 0.03571 0.01149 -0.08265 0.18563 16 1PZ -0.00916 -0.04391 0.02571 -0.06013 -0.06056 17 5 C 1S 0.03678 0.30289 -0.16249 0.15001 -0.36708 18 1PX -0.01453 0.00728 -0.01904 0.15423 0.04002 19 1PY 0.01570 0.10457 -0.04562 -0.00653 -0.01964 20 1PZ 0.00065 -0.03296 0.02463 -0.09603 -0.01963 21 6 C 1S 0.01744 0.28010 -0.16949 0.37493 -0.15797 22 1PX -0.00948 -0.07610 0.03876 -0.01534 0.08773 23 1PY 0.00541 0.07247 -0.03905 0.06649 0.07888 24 1PZ 0.00376 0.03008 -0.01488 -0.00702 -0.07866 25 7 H 1S 0.01078 0.06884 -0.00179 -0.11760 0.14624 26 8 H 1S 0.00299 0.07870 -0.04978 0.13847 0.07087 27 9 H 1S 0.00663 0.09595 -0.04545 0.03480 0.17745 28 10 C 1S 0.04405 0.20568 -0.00377 -0.33850 0.31396 29 1PX -0.00054 0.05319 -0.03967 -0.04410 0.08910 30 1PY -0.02947 -0.08543 0.00452 0.08567 -0.03169 31 1PZ -0.00117 -0.00995 0.00107 -0.01456 -0.04005 32 11 C 1S 0.09884 0.18256 -0.02685 -0.30868 -0.30689 33 1PX -0.00116 0.08342 -0.03502 -0.07195 -0.09602 34 1PY 0.01570 0.03644 0.01514 -0.05433 0.02754 35 1PZ -0.04585 -0.04853 0.01275 0.04141 0.04130 36 12 H 1S 0.01327 0.09186 -0.05038 0.03754 -0.16770 37 13 H 1S 0.00365 0.08042 -0.05203 0.14333 -0.06411 38 14 H 1S 0.04545 0.07303 0.00794 -0.13946 -0.09545 39 15 O 1S 0.39524 0.16953 0.59350 0.15440 0.03065 40 1PX -0.02499 0.01487 -0.04298 -0.05877 0.02198 41 1PY -0.23580 -0.03181 -0.17847 -0.06506 0.01467 42 1PZ 0.00758 0.03348 0.04034 -0.03085 0.00265 43 16 S 1S 0.62514 -0.05899 0.05834 0.03919 -0.00586 44 1PX 0.12192 0.02350 0.01421 -0.03442 -0.01740 45 1PY 0.01073 0.16753 0.42117 0.08138 -0.00055 46 1PZ -0.18346 0.09978 0.09812 -0.05428 -0.04741 47 1D 0 -0.02563 -0.00852 -0.03367 -0.01124 -0.00119 48 1D+1 -0.01117 0.00763 0.00696 -0.00485 -0.00459 49 1D-1 0.04956 -0.02981 -0.05373 -0.00612 0.00756 50 1D+2 -0.08193 0.00797 -0.02455 -0.01969 -0.00526 51 1D-2 0.00399 0.01390 0.03385 0.00483 0.00162 52 17 H 1S 0.03502 0.05691 -0.01698 -0.10552 -0.14019 53 18 H 1S 0.02621 0.08193 0.01759 -0.15046 0.09581 54 19 O 1S 0.47497 -0.28221 -0.47885 -0.02374 0.05901 55 1PX -0.02938 0.02660 0.03259 -0.00838 -0.00904 56 1PY 0.22488 -0.07539 -0.09062 0.00981 0.01410 57 1PZ 0.14894 -0.05985 -0.10112 -0.01354 -0.00149 6 7 8 9 10 O O O O O Eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74639 -0.71336 1 1 C 1S -0.26364 0.30220 0.10916 0.16771 -0.18831 2 1PX 0.03371 0.11952 0.06538 0.05366 -0.07111 3 1PY -0.20570 -0.15401 -0.22697 0.06321 -0.09170 4 1PZ 0.03401 -0.03769 0.02120 -0.05286 0.07410 5 2 C 1S -0.30083 -0.17141 -0.28634 -0.07347 0.10646 6 1PX -0.13935 0.14440 -0.05286 0.15107 -0.18570 7 1PY 0.06897 -0.04314 -0.17304 -0.07633 0.08890 8 1PZ 0.07016 -0.08815 0.08583 -0.08116 0.10133 9 3 C 1S 0.10887 -0.19991 0.21728 -0.14608 0.16045 10 1PX -0.13704 -0.17436 -0.10172 -0.08225 0.11982 11 1PY 0.14117 0.14451 -0.25721 -0.06325 0.03447 12 1PZ 0.04167 0.06550 0.14588 0.06729 -0.08912 13 4 C 1S -0.13618 -0.18341 0.20364 0.16174 -0.13087 14 1PX 0.14825 -0.22226 0.01409 0.04671 -0.09426 15 1PY 0.01977 -0.00028 0.30596 -0.10005 0.13132 16 1PZ -0.08521 0.12752 -0.08080 0.02865 0.05408 17 5 C 1S 0.28024 -0.19861 -0.29884 0.04903 -0.12705 18 1PX 0.16264 0.12117 0.01992 -0.15538 0.18485 19 1PY -0.05313 -0.07511 0.18805 0.06584 -0.06203 20 1PZ -0.08804 -0.06445 -0.06069 0.09166 -0.09872 21 6 C 1S 0.30189 0.27569 0.10342 -0.14676 0.19183 22 1PX -0.08469 0.16804 0.14121 -0.00147 0.04883 23 1PY -0.14293 0.05060 0.14544 0.10891 -0.12683 24 1PZ 0.09576 -0.12547 -0.13060 -0.02697 0.00515 25 7 H 1S 0.16776 0.13581 -0.17389 0.08566 -0.13451 26 8 H 1S -0.12726 0.19353 0.05823 0.12451 -0.15390 27 9 H 1S -0.12569 -0.06555 -0.24987 -0.04250 0.05751 28 10 C 1S 0.36728 0.27448 -0.15000 0.12081 -0.20910 29 1PX 0.01727 -0.09133 0.02563 -0.14434 0.10423 30 1PY -0.00272 0.05762 -0.17513 0.07434 -0.11822 31 1PZ -0.00292 0.05001 0.04925 0.02343 -0.07159 32 11 C 1S -0.33202 0.31790 -0.16509 -0.09024 0.23977 33 1PX -0.02960 -0.09549 0.07817 0.16668 -0.10615 34 1PY 0.00327 0.02339 0.14301 -0.01681 0.00501 35 1PZ 0.01045 0.05888 -0.08024 -0.02337 0.13813 36 12 H 1S 0.11608 -0.07446 -0.25268 0.02463 -0.06669 37 13 H 1S 0.15053 0.18169 0.05570 -0.11080 0.16353 38 14 H 1S -0.13518 0.20957 -0.07440 -0.10494 0.18004 39 15 O 1S 0.05730 -0.05196 -0.03150 0.41801 0.29730 40 1PX 0.03522 0.04908 -0.00429 0.07446 0.01843 41 1PY 0.03715 0.03395 -0.03243 0.25304 0.15718 42 1PZ 0.00897 0.05786 -0.01113 -0.02194 -0.04167 43 16 S 1S -0.04023 0.03298 -0.00698 -0.41632 -0.31014 44 1PX -0.01675 0.03052 0.00520 0.01561 0.02092 45 1PY 0.00274 -0.03432 0.01491 -0.00280 -0.00063 46 1PZ -0.05380 0.07900 -0.02599 -0.08776 -0.00342 47 1D 0 -0.00180 0.00709 -0.00204 -0.00192 0.00133 48 1D+1 -0.00518 0.00551 -0.00104 -0.00488 0.00107 49 1D-1 0.00822 0.00406 0.00035 0.01273 -0.00116 50 1D+2 -0.00410 0.01051 0.00029 -0.00767 -0.00643 51 1D-2 0.00227 -0.00063 0.00224 0.00007 -0.00123 52 17 H 1S -0.14842 0.15592 -0.17931 -0.06039 0.15027 53 18 H 1S 0.15464 0.19284 -0.06935 0.12477 -0.16430 54 19 O 1S 0.06571 -0.01847 -0.00124 0.40032 0.31364 55 1PX -0.00669 0.00848 0.00029 0.03149 0.03572 56 1PY 0.00565 -0.00714 0.00758 -0.14200 -0.15220 57 1PZ -0.01140 0.02219 -0.01050 -0.13643 -0.11180 11 12 13 14 15 O O O O O Eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56410 -0.54223 1 1 C 1S 0.03859 -0.03064 -0.19099 0.01692 -0.01869 2 1PX 0.30362 -0.01595 -0.14048 -0.04022 0.10142 3 1PY -0.00767 0.30614 -0.03166 -0.03911 0.03058 4 1PZ 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38 39 40 36 12 H 1S 0.83821 37 13 H 1S 0.00000 0.85745 38 14 H 1S 0.00000 0.00000 0.82669 39 15 O 1S 0.00000 0.00000 0.00000 1.88456 40 1PX 0.00000 0.00000 0.00000 0.00000 1.62486 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D-2 0.07819 52 17 H 1S 0.00000 0.82640 53 18 H 1S 0.00000 0.00000 0.84887 54 19 O 1S 0.00000 0.00000 0.00000 1.87481 55 1PX 0.00000 0.00000 0.00000 0.00000 1.64449 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 1.47300 57 1PZ 0.00000 1.62960 Gross orbital populations: 1 1 1 C 1S 1.10591 2 1PX 1.06237 3 1PY 0.98568 4 1PZ 1.05508 5 2 C 1S 1.10926 6 1PX 0.96208 7 1PY 1.04600 8 1PZ 0.96195 9 3 C 1S 1.08720 10 1PX 1.00765 11 1PY 0.98690 12 1PZ 1.06011 13 4 C 1S 1.09042 14 1PX 0.90025 15 1PY 0.93296 16 1PZ 0.88487 17 5 C 1S 1.11259 18 1PX 1.01257 19 1PY 1.06604 20 1PZ 1.05180 21 6 C 1S 1.10847 22 1PX 0.99534 23 1PY 1.01000 24 1PZ 0.94451 25 7 H 1S 0.85258 26 8 H 1S 0.84640 27 9 H 1S 0.85648 28 10 C 1S 1.13724 29 1PX 0.94316 30 1PY 1.02697 31 1PZ 0.99416 32 11 C 1S 1.12810 33 1PX 1.09153 34 1PY 1.17043 35 1PZ 1.13951 36 12 H 1S 0.83821 37 13 H 1S 0.85745 38 14 H 1S 0.82669 39 15 O 1S 1.88456 40 1PX 1.62486 41 1PY 1.42180 42 1PZ 1.71417 43 16 S 1S 1.87479 44 1PX 0.83037 45 1PY 0.77141 46 1PZ 0.85484 47 1D 0 0.07089 48 1D+1 0.01592 49 1D-1 0.12711 50 1D+2 0.18499 51 1D-2 0.07819 52 17 H 1S 0.82640 53 18 H 1S 0.84887 54 19 O 1S 1.87481 55 1PX 1.64449 56 1PY 1.47300 57 1PZ 1.62960 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.209038 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.079302 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.141855 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.808492 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.242995 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.058325 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.852584 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846399 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856482 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.101525 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.529574 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838214 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.857450 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.826688 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.645393 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.808513 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.826405 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848871 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 O 0.000000 16 S 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.621894 Mulliken charges: 1 1 C -0.209038 2 C -0.079302 3 C -0.141855 4 C 0.191508 5 C -0.242995 6 C -0.058325 7 H 0.147416 8 H 0.153601 9 H 0.143518 10 C -0.101525 11 C -0.529574 12 H 0.161786 13 H 0.142550 14 H 0.173312 15 O -0.645393 16 S 1.191487 17 H 0.173595 18 H 0.151129 19 O -0.621894 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.055437 2 C 0.064216 3 C -0.141855 4 C 0.191508 5 C -0.081209 6 C 0.084225 10 C 0.197020 11 C -0.182667 15 O -0.645393 16 S 1.191487 19 O -0.621894 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4344 Y= 1.3981 Z= 2.4957 Tot= 2.8934 N-N= 3.410606164951D+02 E-N=-6.107012379244D+02 KE=-3.438855331232D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166881 -0.910250 2 O -1.097433 -1.073244 3 O -1.081565 -0.901575 4 O -1.015896 -1.014815 5 O -0.989764 -1.004418 6 O -0.902934 -0.910537 7 O -0.846324 -0.860951 8 O -0.773033 -0.778208 9 O -0.746388 -0.663240 10 O -0.713358 -0.678519 11 O -0.633004 -0.623530 12 O -0.610604 -0.581176 13 O -0.591269 -0.608808 14 O -0.564105 -0.457032 15 O -0.542225 -0.411871 16 O -0.534586 -0.438461 17 O -0.527145 -0.524059 18 O -0.517162 -0.439455 19 O -0.510292 -0.510902 20 O -0.496221 -0.483937 21 O -0.478663 -0.444147 22 O -0.454124 -0.442669 23 O -0.439610 -0.332765 24 O -0.433488 -0.429621 25 O -0.424436 -0.287706 26 O -0.399858 -0.381539 27 O -0.378276 -0.372099 28 O -0.341872 -0.293112 29 O -0.310614 -0.335629 30 V -0.035469 -0.293183 31 V -0.008129 -0.172455 32 V 0.022665 -0.138770 33 V 0.031839 -0.272287 34 V 0.045125 -0.197312 35 V 0.093211 -0.224291 36 V 0.104210 -0.046623 37 V 0.140924 -0.216700 38 V 0.143110 -0.210921 39 V 0.158658 -0.229725 40 V 0.169284 -0.198194 41 V 0.181685 -0.213870 42 V 0.187311 -0.207649 43 V 0.193703 -0.211949 44 V 0.206813 -0.223419 45 V 0.208167 -0.236793 46 V 0.212828 -0.253340 47 V 0.214349 -0.248294 48 V 0.214704 -0.242286 49 V 0.223193 -0.221084 50 V 0.224976 -0.220828 51 V 0.226758 -0.233532 52 V 0.233128 -0.242233 53 V 0.284601 -0.064566 54 V 0.294036 -0.120919 55 V 0.300076 -0.096013 56 V 0.305232 -0.103161 57 V 0.336004 -0.038836 Total kinetic energy from orbitals=-3.438855331232D+01 1|1| IMPERIAL COLLEGE-CHWS-272|FTS|RPM6|ZDO|C8H8O2S1|YZ20215|26-Feb-20 18|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint int egral=grid=ultrafine pop=full||Title Card Required||0,1|C,-2.804789662 ,0.2267618163,0.6952324419|C,-1.9301698923,1.2243549499,0.4268456916|C ,-0.7358719582,0.9999435239,-0.3817819827|C,-0.4784412606,-0.353216700 9,-0.8668155918|C,-1.4515644733,-1.3888731297,-0.5295310082|C,-2.55675 90056,-1.1126723965,0.2023461509|H,0.1187928436,2.9410511894,-0.023971 3906|H,-3.7031973026,0.3935405527,1.2854828357|H,-2.0929232111,2.23661 10474,0.7980043919|C,0.1851828169,1.9975843356,-0.5521358419|C,0.70226 28397,-0.6828019101,-1.4881303106|H,-1.2500538944,-2.3956003204,-0.894 3941913|H,-3.2866049532,-1.8848600292,0.4460598611|H,1.3027670633,0.03 95114417,-2.0285899464|O,1.7705497405,1.096427303,0.4951580099|S,2.040 3502184,-0.3254362863,0.3804731017|H,0.9197580339,-1.7026108808,-1.779 5601645|H,0.9663667642,1.9797519157,-1.3042335592|O,1.7399562928,-1.39 92204216,1.2692035027||Version=EM64W-G09RevD.01|State=1-A|HF=-0.005408 2|RMSD=9.486e-009|RMSF=9.538e-006|Dipole=-0.1275226,0.5278291,-1.00048 58|PG=C01 [X(C8H8O2S1)]||@ The theorems and results in mathematical physics are not theorems and results about Nature, but about our description of it. --Gerard 't Hooft Job cpu time: 0 days 0 hours 0 minutes 49.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 26 22:16:10 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\2017-2018 labs\computational\excercise 3\diels alder\endo\5\ts.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.804789662,0.2267618163,0.6952324419 C,0,-1.9301698923,1.2243549499,0.4268456916 C,0,-0.7358719582,0.9999435239,-0.3817819827 C,0,-0.4784412606,-0.3532167009,-0.8668155918 C,0,-1.4515644733,-1.3888731297,-0.5295310082 C,0,-2.5567590056,-1.1126723965,0.2023461509 H,0,0.1187928436,2.9410511894,-0.0239713906 H,0,-3.7031973026,0.3935405527,1.2854828357 H,0,-2.0929232111,2.2366110474,0.7980043919 C,0,0.1851828169,1.9975843356,-0.5521358419 C,0,0.7022628397,-0.6828019101,-1.4881303106 H,0,-1.2500538944,-2.3956003204,-0.8943941913 H,0,-3.2866049532,-1.8848600292,0.4460598611 H,0,1.3027670633,0.0395114417,-2.0285899464 O,0,1.7705497405,1.096427303,0.4951580099 S,0,2.0403502184,-0.3254362863,0.3804731017 H,0,0.9197580339,-1.7026108808,-1.7795601645 H,0,0.9663667642,1.9797519157,-1.3042335592 O,0,1.7399562928,-1.3992204216,1.2692035027 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3536 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4486 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0878 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4597 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0904 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4603 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3684 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4606 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3743 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.354 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0896 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0901 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0833 calculate D2E/DX2 analytically ! ! R14 R(10,15) 2.1029 calculate D2E/DX2 analytically ! ! R15 R(10,18) 1.0845 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0837 calculate D2E/DX2 analytically ! ! R17 R(11,16) 2.3259 calculate D2E/DX2 analytically ! ! R18 R(11,17) 1.0827 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4518 calculate D2E/DX2 analytically ! ! R20 R(16,19) 1.4259 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.222 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.8864 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.8902 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6831 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3498 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.9641 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.0795 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.5032 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.033 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.5733 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.5892 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4475 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6007 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.0388 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3605 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.815 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.6623 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.522 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 122.208 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 97.6436 calculate D2E/DX2 analytically ! ! A21 A(3,10,18) 123.9968 calculate D2E/DX2 analytically ! ! A22 A(7,10,15) 100.1722 calculate D2E/DX2 analytically ! ! A23 A(7,10,18) 113.3642 calculate D2E/DX2 analytically ! ! A24 A(15,10,18) 78.1879 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 122.7978 calculate D2E/DX2 analytically ! ! A26 A(4,11,16) 95.4053 calculate D2E/DX2 analytically ! ! A27 A(4,11,17) 121.343 calculate D2E/DX2 analytically ! ! A28 A(14,11,16) 88.8235 calculate D2E/DX2 analytically ! ! A29 A(14,11,17) 112.4731 calculate D2E/DX2 analytically ! ! A30 A(16,11,17) 104.2055 calculate D2E/DX2 analytically ! ! A31 A(10,15,16) 121.3631 calculate D2E/DX2 analytically ! ! A32 A(11,16,15) 96.1442 calculate D2E/DX2 analytically ! ! A33 A(11,16,19) 105.2978 calculate D2E/DX2 analytically ! ! A34 A(15,16,19) 130.4791 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.3345 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.3054 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.1055 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.2547 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0851 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.7879 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.4923 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.2106 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -1.9409 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -174.8983 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 178.6722 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 5.7148 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 1.1516 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -171.7078 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 174.0701 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 1.2106 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 6.2465 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) 113.4122 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,18) -165.7141 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -166.5009 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) -59.3353 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,18) 21.5385 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.1868 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.8991 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 173.1318 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -6.9542 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -26.9943 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,16) 65.094 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,17) 175.3516 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 160.3488 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,16) -107.5629 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,17) 2.6947 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.844 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) 179.4647 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) 179.2457 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) -0.4456 calculate D2E/DX2 analytically ! ! D37 D(3,10,15,16) 39.9982 calculate D2E/DX2 analytically ! ! D38 D(7,10,15,16) 164.7791 calculate D2E/DX2 analytically ! ! D39 D(18,10,15,16) -83.2522 calculate D2E/DX2 analytically ! ! D40 D(4,11,16,15) -63.5857 calculate D2E/DX2 analytically ! ! D41 D(4,11,16,19) 71.3531 calculate D2E/DX2 analytically ! ! D42 D(14,11,16,15) 59.2524 calculate D2E/DX2 analytically ! ! D43 D(14,11,16,19) -165.8087 calculate D2E/DX2 analytically ! ! D44 D(17,11,16,15) 172.1566 calculate D2E/DX2 analytically ! ! D45 D(17,11,16,19) -52.9046 calculate D2E/DX2 analytically ! ! D46 D(10,15,16,11) 14.0255 calculate D2E/DX2 analytically ! ! D47 D(10,15,16,19) -102.1255 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.804790 0.226762 0.695232 2 6 0 -1.930170 1.224355 0.426846 3 6 0 -0.735872 0.999944 -0.381782 4 6 0 -0.478441 -0.353217 -0.866816 5 6 0 -1.451564 -1.388873 -0.529531 6 6 0 -2.556759 -1.112672 0.202346 7 1 0 0.118793 2.941051 -0.023971 8 1 0 -3.703197 0.393541 1.285483 9 1 0 -2.092923 2.236611 0.798004 10 6 0 0.185183 1.997584 -0.552136 11 6 0 0.702263 -0.682802 -1.488130 12 1 0 -1.250054 -2.395600 -0.894394 13 1 0 -3.286605 -1.884860 0.446060 14 1 0 1.302767 0.039511 -2.028590 15 8 0 1.770550 1.096427 0.495158 16 16 0 2.040350 -0.325436 0.380473 17 1 0 0.919758 -1.702611 -1.779560 18 1 0 0.966367 1.979752 -1.304234 19 8 0 1.739956 -1.399220 1.269204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353582 0.000000 3 C 2.457273 1.459653 0.000000 4 C 2.861515 2.503958 1.460332 0.000000 5 C 2.437527 2.823594 2.498097 1.460587 0.000000 6 C 1.448634 2.429961 2.849558 2.457496 1.354026 7 H 4.053635 2.710817 2.150902 3.452430 4.633558 8 H 1.087818 2.138022 3.457241 3.948302 3.397223 9 H 2.134669 1.090371 2.182391 3.476404 3.913800 10 C 3.692110 2.455811 1.368448 2.462861 3.761322 11 C 4.230106 3.772808 2.474646 1.374307 2.460980 12 H 3.438153 3.913095 3.472301 2.183455 1.089601 13 H 2.180179 3.392271 3.938737 3.457652 2.136622 14 H 4.932169 4.229054 2.791139 2.162558 3.445838 15 O 4.661553 3.703560 2.657157 3.002399 4.196275 16 S 4.886653 4.262515 3.169396 2.810838 3.761977 17 H 4.870250 4.643000 3.463913 2.146842 2.698921 18 H 4.614375 3.457916 2.169921 2.778767 4.218316 19 O 4.860862 4.589394 3.822495 3.252382 3.663517 6 7 8 9 10 6 C 0.000000 7 H 4.862353 0.000000 8 H 2.180868 4.776200 0.000000 9 H 3.433315 2.462431 2.495501 0.000000 10 C 4.214402 1.083280 4.590131 2.658906 0.000000 11 C 3.696447 3.951773 5.315969 4.643538 2.885815 12 H 2.134531 5.577744 4.306865 5.003201 4.634341 13 H 1.090112 5.925123 2.463593 4.305260 5.303120 14 H 4.604405 3.720111 6.013992 4.934328 2.694988 15 O 4.867388 2.529908 5.574995 4.039574 2.102926 16 S 4.667428 3.811286 5.858695 4.880816 3.115739 17 H 4.045016 5.028641 5.929592 5.589057 3.967066 18 H 4.923950 1.811505 5.570236 3.720838 1.084536 19 O 4.436446 4.810242 5.730810 5.303986 4.156065 11 12 13 14 15 11 C 0.000000 12 H 2.664159 0.000000 13 H 4.593158 2.491026 0.000000 14 H 1.083715 3.705815 5.557826 0.000000 15 O 2.870597 4.821738 5.870715 2.775823 0.000000 16 S 2.325912 4.091164 5.550906 2.545742 1.451772 17 H 1.082703 2.443734 4.762362 1.801028 3.705780 18 H 2.681932 4.921808 6.007206 2.098187 2.159811 19 O 3.031988 3.822838 5.116613 3.624434 2.613109 16 17 18 19 16 S 0.000000 17 H 2.796083 0.000000 18 H 3.050503 3.713207 0.000000 19 O 1.425865 3.171708 4.317230 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.778821 0.148689 -0.766749 2 6 0 1.936328 1.173477 -0.498051 3 6 0 0.763008 0.998494 0.352412 4 6 0 0.489621 -0.335256 0.880561 5 6 0 1.427509 -1.402206 0.541006 6 6 0 2.515390 -1.171368 -0.231402 7 1 0 -0.057282 2.949710 -0.030028 8 1 0 3.661964 0.278748 -1.388431 9 1 0 2.110781 2.171714 -0.900543 10 6 0 -0.128946 2.021933 0.524578 11 6 0 -0.678402 -0.620468 1.546217 12 1 0 1.214260 -2.394150 0.938250 13 1 0 3.219203 -1.966792 -0.476946 14 1 0 -1.244853 0.129612 2.085615 15 8 0 -1.766687 1.132473 -0.449569 16 16 0 -2.065596 -0.279123 -0.289278 17 1 0 -0.910220 -1.626984 1.870920 18 1 0 -0.886452 2.042065 1.300463 19 8 0 -1.818042 -1.382189 -1.158216 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575848 0.8107300 0.6888054 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.251210084554 0.280980650925 -1.448944904419 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 3.659130256637 2.217550302482 -0.941180175283 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 1.441876269908 1.886880624273 0.665961953969 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 0.925249867078 -0.633541364937 1.664019393918 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 2.697601148521 -2.649785132351 1.022354091288 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 4.753397535033 -2.213564249774 -0.437287229315 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 -0.108247011555 5.574144146603 -0.056745530632 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 6.920110000864 0.526756942584 -2.623753755920 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 3.988797181258 4.103944412585 -1.701779343310 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 -0.243673107717 3.820898697979 0.991308378652 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 -1.281993383093 -1.172514732833 2.921925816638 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 2.294618986506 -4.524288742898 1.773034807129 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 6.083412976303 -3.716697957604 -0.901297827643 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 -2.352431781605 0.244931800741 3.941240822151 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 O15 Shell 15 SP 6 bf 39 - 42 -3.338555455879 2.140063101163 -0.849561864773 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 S16 Shell 16 SPD 6 bf 43 - 51 -3.903411342219 -0.527465519791 -0.546656656863 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 H17 Shell 17 S 6 bf 52 - 52 -1.720067198787 -3.074553312073 3.535527117137 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 53 - 53 -1.675151293898 3.858943425432 2.457518178396 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O19 Shell 19 SP 6 bf 54 - 57 -3.435601095259 -2.611958247825 -2.188710874002 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0606164951 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:\2017-2018 labs\computational\excercise 3\diels alder\endo\5\ts.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=1902639. 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) = -0.540823418368E-02 A.U. after 2 cycles NFock= 1 Conv=0.16D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.02D-01 Max=4.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.74D-02 Max=8.74D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.71D-02 Max=2.46D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.80D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.34D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.81D-04 Max=3.15D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.91D-05 Max=9.22D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.75D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.27D-06 Max=1.00D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.41D-06 Max=2.61D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=6.32D-07 Max=5.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.27D-07 Max=9.94D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.43D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.31D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16688 -1.09743 -1.08157 -1.01590 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74639 -0.71336 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56410 -0.54223 Alpha occ. eigenvalues -- -0.53459 -0.52715 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43961 -0.43349 -0.42444 Alpha occ. eigenvalues -- -0.39986 -0.37828 -0.34187 -0.31061 Alpha virt. eigenvalues -- -0.03547 -0.00813 0.02266 0.03184 0.04513 Alpha virt. eigenvalues -- 0.09321 0.10421 0.14092 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18168 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21470 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28460 0.29404 Alpha virt. eigenvalues -- 0.30008 0.30523 0.33600 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16688 -1.09743 -1.08157 -1.01590 -0.98976 1 1 C 1S 0.01504 0.27686 -0.16416 0.36625 0.17675 2 1PX -0.00850 -0.09258 0.04635 -0.03903 -0.04925 3 1PY -0.00031 -0.00293 0.00635 -0.04770 0.13499 4 1PZ 0.00493 0.06165 -0.03273 0.03945 -0.00469 5 2 C 1S 0.02352 0.30717 -0.15164 0.14486 0.38240 6 1PX -0.01036 -0.03231 -0.00474 0.13180 -0.03105 7 1PY -0.00766 -0.09031 0.05334 -0.10977 0.01348 8 1PZ 0.00673 0.04642 -0.01386 -0.05439 0.01744 9 3 C 1S 0.06815 0.38375 -0.10995 -0.27893 0.29206 10 1PX -0.02353 0.01059 -0.04869 0.16612 0.03755 11 1PY -0.01770 -0.05937 0.03627 -0.04589 0.19155 12 1PZ 0.00482 -0.00586 0.01387 -0.08306 -0.08852 13 4 C 1S 0.09722 0.38036 -0.12704 -0.27198 -0.30998 14 1PX -0.03425 0.03685 -0.04713 0.15039 0.04027 15 1PY 0.00678 0.03571 0.01149 -0.08265 0.18563 16 1PZ -0.00916 -0.04391 0.02571 -0.06013 -0.06056 17 5 C 1S 0.03678 0.30289 -0.16249 0.15001 -0.36708 18 1PX -0.01453 0.00728 -0.01904 0.15423 0.04002 19 1PY 0.01570 0.10457 -0.04562 -0.00653 -0.01964 20 1PZ 0.00065 -0.03296 0.02463 -0.09603 -0.01963 21 6 C 1S 0.01744 0.28010 -0.16949 0.37493 -0.15797 22 1PX -0.00948 -0.07610 0.03876 -0.01534 0.08773 23 1PY 0.00541 0.07247 -0.03905 0.06649 0.07888 24 1PZ 0.00376 0.03008 -0.01488 -0.00702 -0.07866 25 7 H 1S 0.01078 0.06884 -0.00179 -0.11760 0.14624 26 8 H 1S 0.00299 0.07870 -0.04978 0.13847 0.07087 27 9 H 1S 0.00663 0.09595 -0.04545 0.03480 0.17745 28 10 C 1S 0.04405 0.20568 -0.00377 -0.33850 0.31396 29 1PX -0.00054 0.05319 -0.03967 -0.04410 0.08910 30 1PY -0.02947 -0.08543 0.00452 0.08567 -0.03169 31 1PZ -0.00117 -0.00995 0.00107 -0.01456 -0.04005 32 11 C 1S 0.09884 0.18256 -0.02685 -0.30868 -0.30689 33 1PX -0.00116 0.08342 -0.03502 -0.07195 -0.09602 34 1PY 0.01570 0.03644 0.01514 -0.05433 0.02754 35 1PZ -0.04585 -0.04853 0.01275 0.04141 0.04130 36 12 H 1S 0.01327 0.09186 -0.05038 0.03754 -0.16770 37 13 H 1S 0.00365 0.08042 -0.05203 0.14333 -0.06411 38 14 H 1S 0.04545 0.07303 0.00794 -0.13946 -0.09545 39 15 O 1S 0.39524 0.16953 0.59350 0.15440 0.03065 40 1PX -0.02499 0.01487 -0.04298 -0.05877 0.02198 41 1PY -0.23580 -0.03181 -0.17847 -0.06506 0.01467 42 1PZ 0.00758 0.03348 0.04034 -0.03085 0.00265 43 16 S 1S 0.62514 -0.05899 0.05834 0.03919 -0.00586 44 1PX 0.12192 0.02350 0.01421 -0.03442 -0.01740 45 1PY 0.01073 0.16753 0.42117 0.08138 -0.00055 46 1PZ -0.18346 0.09978 0.09812 -0.05428 -0.04741 47 1D 0 -0.02563 -0.00852 -0.03367 -0.01124 -0.00119 48 1D+1 -0.01117 0.00763 0.00696 -0.00485 -0.00459 49 1D-1 0.04956 -0.02981 -0.05373 -0.00612 0.00756 50 1D+2 -0.08193 0.00797 -0.02455 -0.01969 -0.00526 51 1D-2 0.00399 0.01390 0.03385 0.00483 0.00162 52 17 H 1S 0.03502 0.05691 -0.01698 -0.10552 -0.14019 53 18 H 1S 0.02621 0.08193 0.01759 -0.15046 0.09581 54 19 O 1S 0.47497 -0.28221 -0.47885 -0.02374 0.05901 55 1PX -0.02938 0.02660 0.03259 -0.00838 -0.00904 56 1PY 0.22488 -0.07539 -0.09062 0.00981 0.01410 57 1PZ 0.14894 -0.05985 -0.10112 -0.01354 -0.00149 6 7 8 9 10 O O O O O Eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74639 -0.71336 1 1 C 1S -0.26364 0.30220 0.10916 0.16771 -0.18831 2 1PX 0.03371 0.11952 0.06538 0.05366 -0.07111 3 1PY -0.20570 -0.15401 -0.22697 0.06321 -0.09170 4 1PZ 0.03401 -0.03769 0.02120 -0.05286 0.07410 5 2 C 1S -0.30083 -0.17141 -0.28634 -0.07347 0.10646 6 1PX -0.13935 0.14440 -0.05286 0.15107 -0.18570 7 1PY 0.06897 -0.04314 -0.17304 -0.07633 0.08890 8 1PZ 0.07016 -0.08815 0.08583 -0.08116 0.10133 9 3 C 1S 0.10887 -0.19991 0.21728 -0.14608 0.16045 10 1PX -0.13704 -0.17436 -0.10172 -0.08225 0.11982 11 1PY 0.14117 0.14451 -0.25721 -0.06325 0.03447 12 1PZ 0.04167 0.06550 0.14588 0.06729 -0.08912 13 4 C 1S -0.13618 -0.18341 0.20364 0.16174 -0.13087 14 1PX 0.14825 -0.22226 0.01409 0.04671 -0.09426 15 1PY 0.01977 -0.00028 0.30596 -0.10005 0.13132 16 1PZ -0.08521 0.12752 -0.08080 0.02865 0.05408 17 5 C 1S 0.28024 -0.19861 -0.29884 0.04903 -0.12705 18 1PX 0.16264 0.12117 0.01992 -0.15538 0.18485 19 1PY -0.05313 -0.07511 0.18805 0.06584 -0.06203 20 1PZ -0.08804 -0.06445 -0.06069 0.09166 -0.09872 21 6 C 1S 0.30189 0.27569 0.10342 -0.14676 0.19183 22 1PX -0.08469 0.16804 0.14121 -0.00147 0.04883 23 1PY -0.14293 0.05060 0.14544 0.10891 -0.12683 24 1PZ 0.09576 -0.12547 -0.13060 -0.02697 0.00515 25 7 H 1S 0.16776 0.13581 -0.17389 0.08566 -0.13451 26 8 H 1S -0.12726 0.19353 0.05823 0.12451 -0.15390 27 9 H 1S -0.12569 -0.06555 -0.24987 -0.04250 0.05751 28 10 C 1S 0.36728 0.27448 -0.15000 0.12081 -0.20910 29 1PX 0.01727 -0.09133 0.02563 -0.14434 0.10423 30 1PY -0.00272 0.05762 -0.17513 0.07434 -0.11822 31 1PZ -0.00292 0.05001 0.04925 0.02343 -0.07159 32 11 C 1S -0.33202 0.31790 -0.16509 -0.09024 0.23977 33 1PX -0.02960 -0.09549 0.07817 0.16668 -0.10615 34 1PY 0.00327 0.02339 0.14301 -0.01681 0.00501 35 1PZ 0.01045 0.05888 -0.08024 -0.02337 0.13813 36 12 H 1S 0.11608 -0.07446 -0.25268 0.02463 -0.06669 37 13 H 1S 0.15053 0.18169 0.05570 -0.11080 0.16353 38 14 H 1S -0.13518 0.20957 -0.07440 -0.10494 0.18004 39 15 O 1S 0.05730 -0.05196 -0.03150 0.41801 0.29730 40 1PX 0.03522 0.04908 -0.00429 0.07446 0.01843 41 1PY 0.03715 0.03395 -0.03243 0.25304 0.15718 42 1PZ 0.00897 0.05786 -0.01113 -0.02194 -0.04167 43 16 S 1S -0.04023 0.03298 -0.00698 -0.41632 -0.31014 44 1PX -0.01675 0.03052 0.00520 0.01561 0.02092 45 1PY 0.00274 -0.03432 0.01491 -0.00280 -0.00063 46 1PZ -0.05380 0.07900 -0.02599 -0.08776 -0.00342 47 1D 0 -0.00180 0.00709 -0.00204 -0.00192 0.00133 48 1D+1 -0.00518 0.00551 -0.00104 -0.00488 0.00107 49 1D-1 0.00822 0.00406 0.00035 0.01273 -0.00116 50 1D+2 -0.00410 0.01051 0.00029 -0.00767 -0.00643 51 1D-2 0.00227 -0.00063 0.00224 0.00007 -0.00123 52 17 H 1S -0.14842 0.15592 -0.17931 -0.06039 0.15027 53 18 H 1S 0.15464 0.19284 -0.06935 0.12477 -0.16430 54 19 O 1S 0.06571 -0.01847 -0.00124 0.40032 0.31364 55 1PX -0.00669 0.00848 0.00029 0.03149 0.03572 56 1PY 0.00565 -0.00714 0.00758 -0.14200 -0.15220 57 1PZ -0.01140 0.02219 -0.01050 -0.13643 -0.11180 11 12 13 14 15 O O O O O Eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56410 -0.54223 1 1 C 1S 0.03859 -0.03064 -0.19099 0.01692 -0.01869 2 1PX 0.30362 -0.01595 -0.14048 -0.04022 0.10142 3 1PY -0.00767 0.30614 -0.03166 -0.03911 0.03058 4 1PZ 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41 42 43 44 45 41 1PY 1.42180 42 1PZ 0.00000 1.71417 43 16 S 1S 0.00000 0.00000 1.87479 44 1PX 0.00000 0.00000 0.00000 0.83037 45 1PY 0.00000 0.00000 0.00000 0.00000 0.77141 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 0.85484 47 1D 0 0.00000 0.07089 48 1D+1 0.00000 0.00000 0.01592 49 1D-1 0.00000 0.00000 0.00000 0.12711 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.18499 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D-2 0.07819 52 17 H 1S 0.00000 0.82640 53 18 H 1S 0.00000 0.00000 0.84887 54 19 O 1S 0.00000 0.00000 0.00000 1.87481 55 1PX 0.00000 0.00000 0.00000 0.00000 1.64449 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 1.47300 57 1PZ 0.00000 1.62960 Gross orbital populations: 1 1 1 C 1S 1.10591 2 1PX 1.06237 3 1PY 0.98568 4 1PZ 1.05508 5 2 C 1S 1.10926 6 1PX 0.96208 7 1PY 1.04600 8 1PZ 0.96195 9 3 C 1S 1.08720 10 1PX 1.00765 11 1PY 0.98690 12 1PZ 1.06011 13 4 C 1S 1.09042 14 1PX 0.90025 15 1PY 0.93296 16 1PZ 0.88487 17 5 C 1S 1.11259 18 1PX 1.01257 19 1PY 1.06604 20 1PZ 1.05180 21 6 C 1S 1.10847 22 1PX 0.99534 23 1PY 1.01000 24 1PZ 0.94451 25 7 H 1S 0.85258 26 8 H 1S 0.84640 27 9 H 1S 0.85648 28 10 C 1S 1.13724 29 1PX 0.94316 30 1PY 1.02697 31 1PZ 0.99416 32 11 C 1S 1.12810 33 1PX 1.09153 34 1PY 1.17043 35 1PZ 1.13951 36 12 H 1S 0.83821 37 13 H 1S 0.85745 38 14 H 1S 0.82669 39 15 O 1S 1.88456 40 1PX 1.62486 41 1PY 1.42180 42 1PZ 1.71417 43 16 S 1S 1.87479 44 1PX 0.83037 45 1PY 0.77141 46 1PZ 0.85484 47 1D 0 0.07089 48 1D+1 0.01592 49 1D-1 0.12711 50 1D+2 0.18499 51 1D-2 0.07819 52 17 H 1S 0.82640 53 18 H 1S 0.84887 54 19 O 1S 1.87481 55 1PX 1.64449 56 1PY 1.47300 57 1PZ 1.62960 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.209038 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.079302 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.141855 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.808492 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.242995 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.058325 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.852584 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846399 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856482 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.101525 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.529574 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838214 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.857450 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.826688 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.645393 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.808513 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.826405 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848871 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 O 0.000000 16 S 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.621894 Mulliken charges: 1 1 C -0.209038 2 C -0.079302 3 C -0.141855 4 C 0.191508 5 C -0.242995 6 C -0.058325 7 H 0.147416 8 H 0.153601 9 H 0.143518 10 C -0.101525 11 C -0.529574 12 H 0.161786 13 H 0.142550 14 H 0.173312 15 O -0.645393 16 S 1.191487 17 H 0.173595 18 H 0.151129 19 O -0.621894 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.055437 2 C 0.064216 3 C -0.141855 4 C 0.191508 5 C -0.081209 6 C 0.084225 10 C 0.197020 11 C -0.182667 15 O -0.645393 16 S 1.191487 19 O -0.621894 APT charges: 1 1 C -0.388800 2 C 0.002240 3 C -0.389226 4 C 0.421664 5 C -0.377223 6 C 0.092125 7 H 0.187675 8 H 0.194632 9 H 0.161272 10 C 0.035331 11 C -0.820163 12 H 0.181016 13 H 0.172871 14 H 0.186392 15 O -0.518700 16 S 1.083990 17 H 0.226162 18 H 0.133624 19 O -0.584891 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.194168 2 C 0.163512 3 C -0.389226 4 C 0.421664 5 C -0.196207 6 C 0.264996 10 C 0.356629 11 C -0.407608 15 O -0.518700 16 S 1.083990 19 O -0.584891 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4344 Y= 1.3981 Z= 2.4957 Tot= 2.8934 N-N= 3.410606164951D+02 E-N=-6.107012379468D+02 KE=-3.438855330801D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166881 -0.910250 2 O -1.097433 -1.073244 3 O -1.081565 -0.901575 4 O -1.015896 -1.014815 5 O -0.989764 -1.004418 6 O -0.902934 -0.910537 7 O -0.846324 -0.860951 8 O -0.773033 -0.778208 9 O -0.746388 -0.663240 10 O -0.713358 -0.678519 11 O -0.633004 -0.623530 12 O -0.610604 -0.581176 13 O -0.591269 -0.608808 14 O -0.564105 -0.457032 15 O -0.542225 -0.411871 16 O -0.534586 -0.438461 17 O -0.527145 -0.524059 18 O -0.517162 -0.439455 19 O -0.510292 -0.510902 20 O -0.496221 -0.483937 21 O -0.478663 -0.444147 22 O -0.454124 -0.442669 23 O -0.439610 -0.332765 24 O -0.433488 -0.429621 25 O -0.424436 -0.287706 26 O -0.399858 -0.381539 27 O -0.378276 -0.372099 28 O -0.341872 -0.293112 29 O -0.310614 -0.335629 30 V -0.035469 -0.293183 31 V -0.008129 -0.172455 32 V 0.022665 -0.138771 33 V 0.031839 -0.272287 34 V 0.045125 -0.197312 35 V 0.093211 -0.224291 36 V 0.104210 -0.046623 37 V 0.140924 -0.216700 38 V 0.143110 -0.210921 39 V 0.158658 -0.229725 40 V 0.169284 -0.198194 41 V 0.181685 -0.213870 42 V 0.187311 -0.207649 43 V 0.193703 -0.211949 44 V 0.206813 -0.223419 45 V 0.208167 -0.236793 46 V 0.212828 -0.253340 47 V 0.214349 -0.248294 48 V 0.214704 -0.242286 49 V 0.223193 -0.221084 50 V 0.224976 -0.220828 51 V 0.226758 -0.233532 52 V 0.233128 -0.242233 53 V 0.284601 -0.064566 54 V 0.294036 -0.120919 55 V 0.300076 -0.096013 56 V 0.305232 -0.103161 57 V 0.336004 -0.038836 Total kinetic energy from orbitals=-3.438855330801D+01 Exact polarizability: 132.276 -0.501 127.172 -18.904 -2.748 59.979 Approx polarizability: 99.481 -5.249 124.286 -19.023 1.576 50.895 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -333.5653 -1.5858 -0.8594 -0.0254 0.1742 1.0028 Low frequencies --- 1.8168 63.4484 84.1271 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2362902 16.0718353 44.7228933 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -333.5653 63.4484 84.1271 Red. masses -- 7.0638 7.4416 5.2916 Frc consts -- 0.4631 0.0177 0.0221 IR Inten -- 32.7019 1.6142 0.0349 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.21 0.11 0.18 0.06 -0.01 -0.01 2 6 0.05 0.01 -0.01 0.16 0.09 0.15 -0.06 -0.07 -0.16 3 6 0.03 0.07 0.04 0.06 0.01 -0.02 -0.01 -0.06 -0.08 4 6 0.00 0.00 0.06 0.03 -0.02 -0.10 0.06 -0.05 -0.01 5 6 0.01 -0.02 -0.02 0.03 -0.01 -0.15 0.20 0.02 0.17 6 6 -0.01 -0.02 -0.01 0.12 0.06 0.00 0.22 0.04 0.20 7 1 0.44 0.26 0.40 0.04 0.00 -0.04 -0.04 -0.06 -0.05 8 1 0.00 -0.04 -0.04 0.30 0.18 0.32 0.03 -0.01 -0.04 9 1 0.05 0.00 -0.02 0.21 0.12 0.26 -0.18 -0.11 -0.32 10 6 0.32 0.17 0.22 0.01 -0.02 -0.07 0.01 -0.06 -0.03 11 6 0.22 0.01 0.26 0.03 -0.04 -0.10 0.05 -0.08 -0.05 12 1 0.00 -0.02 -0.02 -0.04 -0.05 -0.29 0.30 0.05 0.31 13 1 0.00 -0.01 -0.02 0.13 0.07 -0.01 0.34 0.10 0.38 14 1 -0.03 0.04 -0.06 0.07 -0.06 -0.03 -0.01 -0.10 -0.09 15 8 -0.30 -0.10 -0.15 0.08 -0.04 -0.14 -0.11 0.04 0.13 16 16 -0.09 -0.01 -0.13 -0.10 0.02 0.04 -0.08 0.02 0.00 17 1 0.15 0.02 0.25 0.03 -0.06 -0.15 0.08 -0.09 -0.04 18 1 -0.05 0.00 -0.14 -0.04 -0.05 -0.12 0.09 -0.04 0.05 19 8 -0.03 -0.05 -0.02 -0.42 -0.14 0.16 -0.17 0.14 -0.16 4 5 6 A A A Frequencies -- 115.1243 176.7745 224.0276 Red. masses -- 6.5551 8.9273 4.8684 Frc consts -- 0.0512 0.1644 0.1440 IR Inten -- 2.6447 1.3595 19.2063 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 0.02 -0.17 -0.03 -0.04 -0.02 0.02 0.03 0.06 2 6 -0.16 0.01 -0.05 0.11 0.05 0.09 -0.02 -0.01 0.08 3 6 -0.03 -0.01 0.13 0.08 0.11 0.06 -0.07 -0.07 -0.01 4 6 0.03 -0.02 0.13 0.03 0.15 0.10 0.07 -0.05 0.12 5 6 0.10 0.03 0.15 -0.06 0.08 0.07 0.04 -0.06 -0.03 6 6 -0.02 0.04 -0.02 -0.14 -0.03 -0.08 -0.02 -0.03 -0.09 7 1 -0.07 0.00 0.23 0.01 0.03 -0.21 -0.27 -0.22 -0.34 8 1 -0.32 0.01 -0.36 -0.04 -0.10 -0.05 0.08 0.10 0.16 9 1 -0.25 0.00 -0.11 0.24 0.07 0.18 0.00 0.03 0.17 10 6 -0.04 -0.03 0.19 0.03 0.11 -0.09 -0.20 -0.15 -0.20 11 6 0.02 -0.08 0.06 0.01 0.16 0.08 0.20 -0.03 0.31 12 1 0.25 0.06 0.29 -0.09 0.10 0.12 0.03 -0.08 -0.09 13 1 0.01 0.08 -0.03 -0.27 -0.11 -0.19 -0.08 -0.03 -0.24 14 1 -0.08 -0.12 0.01 -0.01 0.20 0.00 0.14 -0.01 0.19 15 8 0.28 0.01 -0.18 0.10 -0.16 0.18 -0.05 0.06 -0.11 16 16 0.08 0.07 -0.10 0.10 -0.18 0.03 0.02 0.06 -0.01 17 1 0.02 -0.10 0.00 0.04 0.19 0.19 0.21 -0.01 0.37 18 1 -0.02 -0.08 0.20 0.03 0.19 -0.09 -0.15 -0.06 -0.15 19 8 -0.21 -0.10 0.04 -0.31 0.05 -0.38 -0.01 0.11 -0.06 7 8 9 A A A Frequencies -- 242.7119 295.1003 304.6836 Red. masses -- 3.9091 14.1890 9.0906 Frc consts -- 0.1357 0.7280 0.4972 IR Inten -- 0.1965 60.0696 71.2048 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.13 0.02 -0.04 0.03 0.07 0.04 0.02 2 6 0.14 0.04 0.16 0.05 -0.01 0.05 0.01 0.01 -0.07 3 6 0.10 0.02 0.11 -0.01 0.01 -0.04 0.06 -0.02 -0.03 4 6 0.09 0.02 0.09 0.04 0.04 0.02 0.04 0.02 0.04 5 6 0.15 0.05 0.16 0.02 0.00 0.04 -0.01 0.01 -0.05 6 6 -0.03 -0.03 -0.12 -0.04 -0.06 -0.06 0.01 0.03 -0.02 7 1 -0.04 -0.09 -0.18 -0.20 -0.09 -0.21 -0.22 -0.11 -0.02 8 1 -0.14 -0.07 -0.27 0.07 -0.02 0.11 0.12 0.04 0.09 9 1 0.27 0.09 0.36 0.15 0.01 0.15 -0.04 0.00 -0.11 10 6 -0.02 -0.04 -0.09 -0.09 -0.02 -0.09 -0.04 -0.09 0.04 11 6 -0.04 -0.04 -0.13 0.03 0.01 -0.03 0.08 0.18 0.16 12 1 0.28 0.10 0.37 0.02 0.03 0.10 -0.06 -0.02 -0.14 13 1 -0.12 -0.07 -0.25 -0.12 -0.09 -0.15 -0.03 0.01 -0.07 14 1 -0.07 -0.08 -0.11 -0.10 0.00 -0.15 0.05 0.33 -0.09 15 8 -0.08 0.01 -0.03 -0.27 0.22 0.48 0.34 -0.09 0.25 16 16 -0.12 0.01 -0.01 0.21 0.09 -0.32 -0.31 0.00 -0.18 17 1 -0.05 -0.07 -0.24 0.01 0.00 -0.07 0.02 0.27 0.36 18 1 -0.07 -0.01 -0.14 0.09 0.07 0.09 0.18 -0.11 0.26 19 8 0.06 0.01 0.03 -0.15 -0.34 0.22 0.12 -0.06 0.02 10 11 12 A A A Frequencies -- 348.7920 420.3202 434.7385 Red. masses -- 2.7518 2.6372 2.5783 Frc consts -- 0.1972 0.2745 0.2871 IR Inten -- 15.2832 2.7034 9.3345 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.01 0.04 -0.07 0.10 0.08 0.08 0.10 2 6 -0.05 -0.01 0.01 0.03 -0.02 -0.09 -0.06 -0.01 -0.05 3 6 -0.05 0.01 0.03 0.00 0.13 -0.09 -0.09 -0.11 -0.12 4 6 -0.06 0.01 0.04 0.06 0.15 -0.01 -0.03 -0.07 0.03 5 6 -0.03 0.03 -0.01 -0.03 0.06 0.06 0.10 0.02 0.13 6 6 -0.02 0.02 0.01 -0.07 -0.10 -0.03 -0.09 0.01 -0.15 7 1 0.29 0.05 -0.34 -0.32 0.10 0.21 0.21 0.04 0.08 8 1 -0.02 0.04 0.02 0.16 -0.09 0.26 0.29 0.19 0.41 9 1 -0.06 -0.01 -0.01 0.10 -0.07 -0.17 -0.07 0.03 0.02 10 6 0.10 0.17 -0.16 -0.11 0.02 0.09 0.10 0.02 0.02 11 6 0.02 -0.24 0.05 0.11 -0.11 -0.05 -0.08 0.02 -0.02 12 1 -0.03 0.01 -0.04 -0.12 0.10 0.12 0.26 0.04 0.27 13 1 -0.02 0.02 0.02 -0.22 -0.19 -0.15 -0.26 -0.05 -0.46 14 1 -0.12 -0.43 0.14 -0.06 -0.33 0.07 -0.09 0.11 -0.14 15 8 0.09 -0.02 0.07 0.02 -0.01 -0.03 0.01 -0.01 -0.01 16 16 -0.03 0.01 -0.02 -0.02 0.00 0.01 0.01 0.00 0.01 17 1 0.17 -0.34 -0.15 0.32 -0.22 -0.22 -0.11 0.07 0.12 18 1 0.04 0.44 -0.24 -0.01 -0.21 0.20 0.11 0.07 0.03 19 8 0.03 0.00 0.02 0.01 0.01 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 448.0720 490.0975 558.0304 Red. masses -- 2.8212 4.8931 6.7870 Frc consts -- 0.3337 0.6925 1.2452 IR Inten -- 6.1138 0.6689 1.6890 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 0.07 0.16 0.05 -0.14 -0.22 0.12 0.12 2 6 -0.09 -0.05 -0.12 0.17 0.04 -0.10 0.02 0.34 -0.11 3 6 0.11 0.01 0.19 0.15 -0.10 -0.08 0.15 -0.04 -0.07 4 6 0.12 0.03 0.21 -0.16 0.04 0.11 0.14 -0.07 -0.05 5 6 -0.02 -0.01 -0.06 -0.13 0.16 0.02 -0.11 -0.30 0.15 6 6 0.00 0.01 -0.03 -0.11 0.18 0.05 -0.24 0.08 0.14 7 1 -0.07 -0.16 -0.26 -0.12 -0.15 0.09 0.07 -0.11 -0.10 8 1 0.09 0.07 0.10 0.16 -0.12 -0.15 -0.17 -0.14 0.13 9 1 -0.36 -0.14 -0.46 0.10 0.08 -0.02 0.01 0.31 -0.13 10 6 0.03 -0.02 -0.02 0.07 -0.21 0.00 0.12 -0.10 -0.07 11 6 -0.06 0.03 -0.07 -0.13 -0.12 0.13 0.14 -0.03 -0.10 12 1 -0.19 -0.09 -0.37 -0.05 0.11 -0.03 -0.13 -0.30 0.09 13 1 -0.13 -0.04 -0.23 -0.16 0.07 0.18 -0.10 0.23 0.00 14 1 -0.04 0.01 -0.02 -0.27 -0.30 0.23 0.14 -0.03 -0.10 15 8 -0.06 0.01 -0.03 -0.03 0.01 -0.01 0.00 0.00 0.01 16 16 -0.01 -0.01 0.00 0.02 0.00 0.00 0.00 0.01 0.00 17 1 -0.17 0.00 -0.23 0.02 -0.21 -0.01 0.11 -0.03 -0.13 18 1 0.08 0.11 0.02 0.14 -0.40 0.09 0.13 -0.12 -0.07 19 8 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.01 16 17 18 A A A Frequencies -- 702.9298 711.0981 747.7949 Red. masses -- 1.1930 2.2592 1.1285 Frc consts -- 0.3473 0.6731 0.3718 IR Inten -- 23.6158 0.2186 5.8734 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.02 -0.02 -0.01 -0.04 0.01 0.00 0.01 2 6 -0.01 0.00 0.01 0.02 0.01 0.03 0.01 0.01 0.01 3 6 -0.03 -0.02 -0.05 -0.12 -0.05 -0.17 0.03 0.02 0.04 4 6 0.02 0.01 0.04 0.12 0.04 0.20 -0.03 -0.01 -0.05 5 6 -0.01 -0.01 -0.02 0.00 -0.01 -0.01 0.01 0.00 0.01 6 6 0.01 0.00 0.01 0.04 0.01 0.05 0.00 0.00 0.01 7 1 -0.36 -0.21 -0.41 0.17 0.17 0.29 -0.15 -0.09 -0.18 8 1 0.05 0.04 0.10 -0.12 -0.04 -0.18 -0.06 -0.03 -0.10 9 1 0.17 0.08 0.27 0.13 0.06 0.21 -0.06 -0.03 -0.11 10 6 0.04 0.04 0.05 0.00 0.02 0.00 0.00 0.00 0.01 11 6 0.00 0.01 0.00 -0.02 -0.01 -0.06 -0.01 -0.05 -0.03 12 1 0.01 0.00 0.00 -0.32 -0.15 -0.53 -0.05 -0.02 -0.07 13 1 0.10 0.04 0.13 -0.04 -0.02 -0.08 -0.06 -0.03 -0.09 14 1 0.03 -0.01 0.06 -0.28 -0.02 -0.30 -0.35 0.04 -0.49 15 8 -0.02 0.00 -0.03 0.01 -0.01 0.01 -0.01 0.01 -0.01 16 16 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 17 1 -0.06 -0.02 -0.11 0.10 0.02 0.10 0.35 0.08 0.59 18 1 0.46 0.23 0.45 -0.09 -0.10 -0.08 0.12 0.07 0.12 19 8 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.01 0.01 19 20 21 A A A Frequencies -- 812.5988 821.9250 853.9985 Red. masses -- 1.2638 5.8132 2.9231 Frc consts -- 0.4917 2.3138 1.2560 IR Inten -- 41.5159 3.1820 32.6188 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.05 0.28 0.04 -0.20 0.06 0.01 -0.03 2 6 0.04 0.02 0.05 0.02 -0.23 0.06 0.10 0.08 -0.08 3 6 -0.02 -0.01 -0.05 -0.10 0.03 0.05 -0.01 0.14 -0.01 4 6 -0.03 -0.01 -0.05 0.10 -0.05 -0.06 -0.06 -0.10 0.07 5 6 0.03 0.01 0.05 -0.10 -0.17 0.12 0.05 -0.16 0.00 6 6 0.03 0.01 0.04 -0.22 0.26 0.08 0.03 -0.03 -0.01 7 1 -0.09 -0.02 -0.06 -0.02 0.05 -0.05 -0.52 0.14 -0.02 8 1 -0.33 -0.13 -0.48 0.26 -0.07 -0.19 0.06 -0.13 -0.06 9 1 -0.17 -0.07 -0.26 -0.10 -0.16 0.13 0.15 0.03 -0.18 10 6 0.01 0.02 0.01 -0.11 0.11 0.05 -0.07 0.13 -0.01 11 6 0.00 0.00 0.03 0.14 0.00 -0.09 -0.10 -0.07 0.07 12 1 -0.13 -0.05 -0.20 0.01 -0.23 -0.01 0.17 -0.18 0.00 13 1 -0.27 -0.12 -0.43 -0.28 0.16 0.11 0.10 0.05 -0.08 14 1 0.20 0.00 0.24 0.30 0.15 -0.12 -0.11 0.12 -0.17 15 8 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 -0.12 0.02 16 16 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 0.03 -0.01 17 1 -0.11 -0.02 -0.13 0.04 0.05 -0.02 -0.55 0.02 -0.03 18 1 0.16 0.05 0.15 -0.13 0.29 0.03 -0.12 -0.15 -0.03 19 8 0.00 -0.02 -0.01 0.00 -0.01 0.00 -0.01 0.08 0.05 22 23 24 A A A Frequencies -- 894.0921 898.2736 948.7422 Red. masses -- 2.8603 1.9826 1.5130 Frc consts -- 1.3472 0.9425 0.8024 IR Inten -- 59.1348 44.3980 4.0305 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.07 0.05 0.02 0.05 -0.05 -0.02 0.00 2 6 0.02 0.05 -0.11 0.06 0.03 0.05 -0.03 -0.04 0.08 3 6 0.04 0.06 0.05 -0.03 0.00 -0.05 0.02 0.01 0.00 4 6 -0.03 -0.04 -0.01 0.04 0.01 0.09 0.02 -0.02 0.00 5 6 0.07 -0.05 0.08 -0.04 -0.08 -0.08 -0.01 0.08 0.02 6 6 0.04 -0.01 0.02 -0.03 -0.02 -0.07 -0.04 0.02 -0.02 7 1 0.08 0.15 0.16 0.01 0.14 0.15 -0.32 0.21 0.22 8 1 0.26 0.01 0.33 -0.15 -0.08 -0.25 0.04 0.12 0.15 9 1 0.31 0.12 0.20 -0.23 -0.10 -0.41 -0.16 -0.09 -0.12 10 6 -0.05 0.06 0.00 -0.01 0.05 -0.01 0.07 0.04 -0.09 11 6 -0.07 -0.05 0.05 -0.04 0.00 0.01 0.04 -0.09 -0.02 12 1 -0.19 -0.19 -0.42 0.35 0.06 0.46 -0.10 0.04 -0.11 13 1 -0.03 -0.02 -0.17 0.26 0.12 0.30 0.03 0.02 0.17 14 1 0.20 0.02 0.25 -0.10 -0.07 0.04 0.35 0.27 -0.13 15 8 0.01 0.20 -0.02 0.01 0.12 -0.02 0.00 0.01 0.00 16 16 -0.04 -0.04 0.03 -0.02 -0.03 0.02 0.00 0.00 0.00 17 1 -0.03 0.02 0.30 0.09 -0.01 0.10 -0.28 0.08 0.16 18 1 -0.01 0.10 0.04 0.10 0.00 0.11 0.22 -0.48 0.12 19 8 0.02 -0.13 -0.09 0.01 -0.08 -0.05 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 958.9850 962.0466 985.2723 Red. masses -- 1.5530 1.5214 1.6856 Frc consts -- 0.8415 0.8297 0.9641 IR Inten -- 3.9146 2.9397 2.9917 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.06 0.03 0.02 0.05 -0.07 -0.03 -0.11 2 6 0.00 -0.03 0.08 -0.10 -0.07 -0.06 0.05 0.02 0.06 3 6 0.02 0.00 0.00 0.04 0.02 0.03 -0.01 -0.01 -0.02 4 6 -0.03 0.01 -0.04 0.00 0.00 0.00 0.01 0.00 0.02 5 6 0.05 -0.09 0.06 -0.03 -0.05 -0.06 -0.06 -0.01 -0.09 6 6 0.00 0.01 -0.02 0.04 0.04 0.05 0.08 0.03 0.13 7 1 -0.19 0.11 0.11 -0.22 0.16 0.17 0.03 -0.01 -0.01 8 1 0.14 0.19 0.22 -0.19 0.03 -0.25 0.27 0.09 0.41 9 1 -0.23 -0.09 -0.17 0.25 0.10 0.49 -0.16 -0.07 -0.25 10 6 0.03 0.03 -0.05 0.04 0.03 -0.07 -0.01 0.00 0.01 11 6 -0.03 0.12 0.02 0.00 0.02 0.01 0.01 -0.01 0.00 12 1 -0.06 -0.16 -0.22 0.22 0.03 0.27 0.21 0.10 0.34 13 1 0.13 0.11 -0.03 -0.17 -0.03 -0.33 -0.36 -0.16 -0.51 14 1 -0.37 -0.34 0.22 -0.13 -0.08 0.00 -0.01 0.04 -0.08 15 8 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.01 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 17 1 0.39 -0.10 -0.21 0.10 -0.02 -0.04 -0.07 0.01 -0.02 18 1 0.14 -0.24 0.09 0.10 -0.36 0.03 0.00 0.05 0.01 19 8 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1037.4481 1054.8113 1106.2043 Red. masses -- 1.3558 1.2913 1.7957 Frc consts -- 0.8597 0.8465 1.2946 IR Inten -- 112.1363 6.1869 5.1989 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.10 -0.11 0.09 2 6 0.00 0.01 -0.01 0.01 0.01 -0.01 0.01 -0.06 0.01 3 6 0.00 0.00 0.00 0.02 0.01 0.04 0.02 0.02 -0.02 4 6 0.03 0.01 0.04 0.00 0.00 -0.01 0.01 -0.04 0.00 5 6 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.03 0.05 -0.03 6 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.04 0.16 -0.02 7 1 0.01 0.03 0.03 0.43 0.23 0.41 0.05 -0.02 -0.02 8 1 0.01 -0.01 0.01 0.01 -0.04 -0.01 -0.03 -0.32 0.11 9 1 0.02 0.01 0.00 0.04 0.02 0.02 0.46 -0.25 -0.25 10 6 0.00 0.02 0.00 -0.09 -0.03 -0.08 -0.01 -0.01 0.01 11 6 -0.09 -0.01 -0.08 0.01 -0.01 0.02 0.00 0.02 0.00 12 1 0.07 0.00 0.07 0.00 0.00 0.01 0.50 -0.15 -0.30 13 1 0.00 0.01 -0.04 0.00 0.00 0.00 0.07 0.27 -0.12 14 1 0.46 -0.05 0.56 -0.05 0.01 -0.08 -0.05 -0.03 0.00 15 8 -0.02 -0.07 0.00 -0.02 -0.04 -0.01 0.00 0.00 0.00 16 16 0.00 0.01 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 17 1 0.39 0.06 0.52 -0.08 0.00 -0.05 0.05 -0.02 -0.04 18 1 0.02 0.01 0.03 0.50 0.29 0.47 -0.02 0.05 0.00 19 8 -0.01 0.04 0.03 -0.01 0.04 0.03 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1167.2181 1185.8099 1194.5112 Red. masses -- 1.3587 13.5049 1.0618 Frc consts -- 1.0906 11.1885 0.8927 IR Inten -- 6.2907 185.3093 2.8661 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 2 6 -0.01 -0.07 0.03 0.00 -0.03 0.01 -0.01 0.01 0.00 3 6 0.05 0.05 -0.06 0.00 0.05 0.00 0.02 0.03 -0.02 4 6 -0.02 0.08 0.00 -0.01 0.01 0.01 0.01 -0.04 0.00 5 6 -0.01 -0.06 0.02 -0.01 -0.01 0.00 -0.02 0.00 0.01 6 6 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 7 1 0.16 -0.09 -0.07 0.16 0.01 0.11 0.03 -0.01 -0.01 8 1 -0.13 0.54 -0.06 -0.07 0.31 -0.04 -0.14 0.62 -0.08 9 1 0.27 -0.17 -0.14 0.22 -0.11 -0.12 0.25 -0.09 -0.15 10 6 0.00 -0.04 0.02 -0.04 -0.07 -0.04 -0.01 0.00 0.01 11 6 -0.01 -0.05 0.01 0.00 -0.01 -0.03 0.00 0.01 0.00 12 1 -0.28 0.06 0.16 -0.05 0.02 0.07 0.24 -0.12 -0.12 13 1 0.31 0.38 -0.31 0.05 0.08 -0.05 -0.34 -0.41 0.34 14 1 0.05 0.04 -0.02 -0.01 0.01 -0.04 -0.03 -0.03 0.02 15 8 0.00 0.01 0.00 -0.06 -0.34 0.05 0.00 0.00 0.00 16 16 0.00 -0.01 -0.01 -0.01 0.40 0.16 0.00 -0.01 0.00 17 1 -0.18 0.03 0.09 0.01 0.03 0.13 0.02 -0.01 -0.01 18 1 -0.02 0.05 -0.02 0.21 0.15 0.18 -0.01 0.04 0.00 19 8 0.00 0.02 0.01 0.10 -0.45 -0.35 0.00 0.01 0.01 34 35 36 A A A Frequencies -- 1272.7821 1307.3434 1322.7682 Red. masses -- 1.3230 1.1621 1.1884 Frc consts -- 1.2628 1.1702 1.2251 IR Inten -- 1.4699 20.4036 25.6462 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.01 0.01 -0.01 -0.01 0.01 0.05 -0.02 2 6 0.00 -0.03 0.01 0.04 0.02 -0.03 -0.03 0.01 0.02 3 6 0.06 0.05 -0.06 -0.03 -0.04 0.03 -0.04 0.03 0.02 4 6 -0.04 0.10 0.00 -0.04 -0.02 0.03 -0.03 0.06 0.01 5 6 -0.01 -0.03 0.01 -0.03 0.03 0.01 0.01 -0.04 0.00 6 6 -0.01 -0.03 0.01 -0.01 -0.04 0.01 0.01 -0.02 0.00 7 1 0.10 -0.05 -0.03 -0.18 0.08 0.12 0.47 -0.22 -0.32 8 1 -0.03 0.08 0.00 -0.03 0.19 -0.03 0.07 -0.20 0.01 9 1 -0.54 0.19 0.31 0.08 0.00 -0.05 0.20 -0.07 -0.11 10 6 -0.01 -0.03 0.02 0.00 0.00 -0.01 -0.02 0.02 0.00 11 6 -0.01 -0.03 0.01 -0.02 0.00 0.01 -0.02 -0.01 0.01 12 1 0.57 -0.27 -0.30 0.07 -0.03 -0.04 0.08 -0.06 -0.04 13 1 0.05 0.04 -0.04 0.14 0.15 -0.13 -0.05 -0.10 0.06 14 1 0.09 0.11 -0.05 0.30 0.44 -0.26 0.13 0.20 -0.10 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.07 0.00 0.02 0.52 -0.24 -0.34 0.14 -0.08 -0.10 18 1 -0.01 0.08 -0.01 -0.03 0.14 -0.03 0.12 -0.58 0.16 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1359.2633 1382.5832 1446.7319 Red. masses -- 1.8925 1.9372 6.5337 Frc consts -- 2.0601 2.1817 8.0572 IR Inten -- 5.7092 10.9866 22.7808 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 0.00 0.04 0.13 -0.06 -0.06 -0.16 0.08 2 6 -0.09 -0.04 0.07 -0.05 0.03 0.03 0.20 0.03 -0.15 3 6 0.08 0.04 -0.07 -0.06 -0.06 0.05 -0.23 -0.24 0.22 4 6 -0.04 0.09 0.01 -0.04 0.09 0.00 -0.11 0.36 -0.02 5 6 0.08 -0.10 -0.02 -0.05 0.02 0.03 0.16 -0.18 -0.06 6 6 0.04 0.06 -0.04 -0.01 -0.13 0.04 0.00 0.18 -0.05 7 1 -0.24 0.08 0.20 -0.26 0.08 0.18 -0.22 0.05 0.11 8 1 0.08 -0.42 0.06 0.09 -0.17 -0.01 -0.15 0.39 -0.01 9 1 0.13 -0.11 -0.05 0.46 -0.17 -0.25 -0.01 0.05 0.00 10 6 0.04 -0.07 0.00 0.06 -0.06 -0.02 0.05 0.00 -0.03 11 6 -0.06 -0.03 0.04 0.07 0.00 -0.05 0.05 -0.03 -0.03 12 1 -0.20 0.04 0.12 0.42 -0.20 -0.22 -0.05 -0.02 0.04 13 1 -0.25 -0.31 0.25 0.13 0.06 -0.10 -0.26 -0.20 0.23 14 1 0.15 0.24 -0.11 -0.04 -0.16 0.09 0.06 0.04 -0.02 15 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.14 -0.11 -0.10 -0.23 0.15 0.15 -0.23 0.12 0.10 18 1 -0.06 0.42 -0.13 0.00 0.18 -0.07 0.02 -0.11 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 -- 1575.1855 1650.0585 1661.8347 Red. masses -- 8.4135 9.6651 9.8385 Frc consts -- 12.2996 15.5044 16.0087 IR Inten -- 116.1483 76.1142 9.7727 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.08 0.02 0.04 -0.02 -0.02 -0.21 0.40 0.03 2 6 0.14 -0.11 -0.05 0.04 0.00 -0.02 0.24 -0.29 -0.08 3 6 -0.21 0.38 0.00 -0.35 0.30 0.11 0.15 -0.18 -0.03 4 6 -0.34 -0.20 0.24 0.43 0.03 -0.24 0.08 0.02 -0.04 5 6 0.16 -0.01 -0.10 0.06 0.05 -0.06 0.31 0.07 -0.22 6 6 -0.09 -0.02 0.06 -0.14 -0.04 0.10 -0.31 -0.18 0.25 7 1 0.08 -0.16 0.05 -0.07 -0.14 0.12 0.01 0.08 -0.06 8 1 -0.07 0.08 0.01 0.00 0.11 -0.04 -0.17 0.10 0.09 9 1 -0.19 0.03 0.11 -0.07 0.03 0.03 0.03 -0.19 0.05 10 6 0.13 -0.25 -0.05 0.23 -0.27 -0.06 -0.14 0.16 0.04 11 6 0.21 0.10 -0.21 -0.32 -0.07 0.20 -0.08 -0.01 0.05 12 1 -0.21 0.13 0.09 0.11 0.01 -0.06 0.05 0.15 -0.07 13 1 -0.08 -0.02 0.05 -0.01 0.10 -0.02 -0.18 0.03 0.11 14 1 0.16 -0.15 0.15 -0.15 0.15 0.03 -0.05 0.04 0.02 15 8 0.04 0.06 0.01 0.01 0.01 0.00 0.00 0.00 0.00 16 16 0.00 -0.02 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 17 1 0.13 0.13 0.02 0.01 -0.19 0.00 0.00 -0.04 0.00 18 1 0.21 0.06 0.01 0.18 0.04 -0.10 -0.11 -0.02 0.07 19 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1735.5387 2708.0660 2717.1116 Red. masses -- 9.6086 1.0961 1.0949 Frc consts -- 17.0521 4.7361 4.7626 IR Inten -- 37.1433 39.7705 50.7765 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 -0.32 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.32 0.29 0.13 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.09 -0.04 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.09 0.03 0.05 0.00 0.00 0.00 0.00 -0.01 0.00 5 6 0.37 0.01 -0.24 0.00 0.00 0.00 0.00 0.01 0.00 6 6 -0.34 -0.07 0.24 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.02 -0.01 0.01 0.53 -0.29 0.00 0.00 0.00 8 1 0.08 0.22 -0.12 0.01 0.00 -0.01 0.00 0.00 0.00 9 1 0.10 0.13 -0.10 -0.01 -0.05 0.02 0.00 -0.01 0.00 10 6 -0.01 0.02 0.00 -0.05 -0.04 0.07 0.00 0.00 0.00 11 6 0.02 0.01 -0.02 0.00 0.00 0.00 0.02 -0.08 -0.02 12 1 -0.04 0.18 -0.03 0.00 -0.01 0.00 -0.01 -0.06 0.02 13 1 0.02 0.26 -0.08 0.00 0.00 0.00 -0.01 0.02 0.00 14 1 0.01 0.01 0.01 0.00 0.01 0.00 -0.44 0.52 0.42 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.02 0.00 0.00 0.01 0.00 0.16 0.53 -0.20 18 1 -0.01 0.01 -0.02 0.56 -0.06 -0.56 -0.01 0.00 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2744.2752 2747.3635 2756.1435 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7484 4.7575 4.7992 IR Inten -- 59.8665 53.2083 80.6286 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 0.01 -0.01 0.00 -0.03 0.00 0.02 2 6 0.00 -0.04 0.01 -0.01 -0.05 0.02 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.03 0.01 0.01 0.02 -0.01 -0.01 -0.05 0.02 6 6 -0.03 0.03 0.01 0.03 -0.03 -0.01 0.02 -0.03 0.00 7 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 8 1 -0.30 -0.04 0.21 -0.12 -0.02 0.08 0.38 0.05 -0.27 9 1 0.09 0.55 -0.22 0.11 0.65 -0.26 0.02 0.13 -0.05 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 12 1 0.08 0.37 -0.15 -0.07 -0.32 0.13 0.15 0.69 -0.28 13 1 0.37 -0.41 -0.13 -0.38 0.43 0.13 -0.25 0.28 0.09 14 1 -0.02 0.02 0.02 0.02 -0.02 -0.02 -0.06 0.08 0.06 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 0.03 -0.01 0.00 0.00 0.00 -0.02 -0.08 0.02 18 1 0.03 0.00 -0.03 0.04 0.00 -0.04 0.04 0.00 -0.04 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2761.7813 2765.5202 2775.9078 Red. masses -- 1.0581 1.0733 1.0533 Frc consts -- 4.7550 4.8365 4.7822 IR Inten -- 212.2637 203.1314 125.4127 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 -0.05 0.00 0.03 0.01 0.00 -0.01 2 6 0.00 0.01 0.00 -0.01 -0.02 0.01 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.01 0.01 0.02 -0.01 0.00 -0.01 0.00 6 6 0.01 -0.01 0.00 -0.02 0.02 0.01 0.01 -0.01 0.00 7 1 0.04 0.61 -0.36 0.02 0.24 -0.14 -0.01 -0.15 0.09 8 1 -0.23 -0.03 0.16 0.59 0.08 -0.41 -0.10 -0.01 0.07 9 1 -0.01 -0.07 0.03 0.05 0.29 -0.12 -0.01 -0.08 0.03 10 6 0.03 -0.05 0.00 0.01 -0.02 0.00 -0.01 0.01 0.00 11 6 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.04 -0.02 0.04 12 1 0.04 0.17 -0.07 -0.05 -0.22 0.09 0.03 0.15 -0.06 13 1 -0.14 0.16 0.05 0.21 -0.23 -0.07 -0.08 0.09 0.03 14 1 0.03 -0.04 -0.03 0.10 -0.13 -0.09 0.29 -0.39 -0.28 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.02 0.08 -0.03 0.05 0.21 -0.07 0.17 0.70 -0.23 18 1 -0.38 0.01 0.40 -0.15 0.00 0.15 0.09 0.00 -0.10 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 8 and mass 15.99491 Atom 16 has atomic number 16 and mass 31.97207 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1088.777612226.069302620.10306 X 0.99948 -0.01442 -0.02897 Y 0.01345 0.99936 -0.03322 Z 0.02943 0.03282 0.99903 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07955 0.03891 0.03306 Rotational constants (GHZ): 1.65758 0.81073 0.68881 1 imaginary frequencies ignored. Zero-point vibrational energy 346558.6 (Joules/Mol) 82.82948 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.29 121.04 165.64 254.34 322.33 (Kelvin) 349.21 424.58 438.37 501.83 604.75 625.49 644.67 705.14 802.88 1011.36 1023.11 1075.91 1169.15 1182.57 1228.71 1286.40 1292.41 1365.03 1379.76 1384.17 1417.59 1492.65 1517.64 1591.58 1679.36 1706.11 1718.63 1831.25 1880.97 1903.17 1955.67 1989.23 2081.52 2266.34 2374.06 2391.01 2497.05 3896.30 3909.31 3948.39 3952.84 3965.47 3973.58 3978.96 3993.91 Zero-point correction= 0.131997 (Hartree/Particle) Thermal correction to Energy= 0.142191 Thermal correction to Enthalpy= 0.143136 Thermal correction to Gibbs Free Energy= 0.095967 Sum of electronic and zero-point Energies= 0.126589 Sum of electronic and thermal Energies= 0.136783 Sum of electronic and thermal Enthalpies= 0.137727 Sum of electronic and thermal Free Energies= 0.090559 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.226 38.187 99.275 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.449 32.226 27.780 Vibration 1 0.597 1.972 4.347 Vibration 2 0.601 1.960 3.792 Vibration 3 0.608 1.937 3.181 Vibration 4 0.628 1.871 2.362 Vibration 5 0.649 1.804 1.926 Vibration 6 0.659 1.775 1.783 Vibration 7 0.689 1.683 1.445 Vibration 8 0.696 1.665 1.391 Vibration 9 0.726 1.578 1.172 Vibration 10 0.783 1.426 0.891 Vibration 11 0.795 1.395 0.843 Vibration 12 0.807 1.365 0.802 Vibration 13 0.846 1.272 0.683 Vibration 14 0.914 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.721794D-44 -44.141587 -101.639760 Total V=0 0.373916D+17 16.572774 38.160221 Vib (Bot) 0.934662D-58 -58.029346 -133.617506 Vib (Bot) 1 0.325332D+01 0.512326 1.179675 Vib (Bot) 2 0.244640D+01 0.388528 0.894618 Vib (Bot) 3 0.177707D+01 0.249704 0.574965 Vib (Bot) 4 0.113745D+01 0.055933 0.128791 Vib (Bot) 5 0.881442D+00 -0.054806 -0.126197 Vib (Bot) 6 0.806872D+00 -0.093195 -0.214590 Vib (Bot) 7 0.646214D+00 -0.189624 -0.436625 Vib (Bot) 8 0.622523D+00 -0.205845 -0.473975 Vib (Bot) 9 0.529381D+00 -0.276231 -0.636046 Vib (Bot) 10 0.417649D+00 -0.379188 -0.873113 Vib (Bot) 11 0.399304D+00 -0.398696 -0.918032 Vib (Bot) 12 0.383321D+00 -0.416438 -0.958883 Vib (Bot) 13 0.338284D+00 -0.470719 -1.083871 Vib (Bot) 14 0.279054D+00 -0.554312 -1.276351 Vib (V=0) 0.484189D+03 2.685015 6.182475 Vib (V=0) 1 0.379151D+01 0.578813 1.332766 Vib (V=0) 2 0.299697D+01 0.476683 1.097603 Vib (V=0) 3 0.234607D+01 0.370341 0.852741 Vib (V=0) 4 0.174250D+01 0.241172 0.555319 Vib (V=0) 5 0.151338D+01 0.179948 0.414346 Vib (V=0) 6 0.144923D+01 0.161138 0.371034 Vib (V=0) 7 0.131706D+01 0.119607 0.275405 Vib (V=0) 8 0.129846D+01 0.113428 0.261177 Vib (V=0) 9 0.122818D+01 0.089262 0.205533 Vib (V=0) 10 0.115148D+01 0.061258 0.141051 Vib (V=0) 11 0.113988D+01 0.056858 0.130921 Vib (V=0) 12 0.113003D+01 0.053089 0.122242 Vib (V=0) 13 0.110369D+01 0.042845 0.098655 Vib (V=0) 14 0.107260D+01 0.030438 0.070086 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.902079D+06 5.955245 13.712457 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000973 0.000003041 -0.000000402 2 6 -0.000001162 -0.000001617 0.000002177 3 6 0.000003842 -0.000004141 -0.000003978 4 6 0.000018383 -0.000006465 -0.000017026 5 6 -0.000002261 0.000001060 -0.000000748 6 6 0.000002555 -0.000001956 -0.000000290 7 1 0.000001619 -0.000003029 0.000003858 8 1 -0.000000592 0.000000257 -0.000000824 9 1 0.000000853 -0.000000334 0.000001322 10 6 -0.000007481 0.000000612 -0.000005441 11 6 -0.000019094 0.000012561 0.000024474 12 1 0.000000313 -0.000000288 0.000000315 13 1 -0.000000061 -0.000000027 -0.000000033 14 1 -0.000003105 0.000001648 0.000000013 15 8 -0.000000271 0.000038132 -0.000003068 16 16 0.000008936 -0.000039964 0.000002346 17 1 -0.000001024 -0.000000588 -0.000004107 18 1 -0.000000271 0.000001564 -0.000001427 19 8 -0.000002155 -0.000000468 0.000002839 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039964 RMS 0.000009538 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000035063 RMS 0.000005002 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 --- -0.02383 0.00325 0.00616 0.00838 0.01075 Eigenvalues --- 0.01265 0.01491 0.01875 0.01985 0.02186 Eigenvalues --- 0.02283 0.02385 0.02449 0.02888 0.03032 Eigenvalues --- 0.03418 0.04530 0.04542 0.04695 0.05424 Eigenvalues --- 0.05716 0.06152 0.06633 0.06934 0.10330 Eigenvalues --- 0.10937 0.11051 0.11118 0.11319 0.14184 Eigenvalues --- 0.14792 0.14998 0.16444 0.25977 0.26035 Eigenvalues --- 0.26176 0.26254 0.27276 0.27559 0.27800 Eigenvalues --- 0.28033 0.32324 0.36545 0.39633 0.41834 Eigenvalues --- 0.44345 0.51174 0.61157 0.63520 0.64216 Eigenvalues --- 0.70910 Eigenvectors required to have negative eigenvalues: R14 R17 D22 D27 D19 1 -0.71355 -0.47713 0.22729 -0.19998 0.19211 D30 A24 R19 A28 R7 1 -0.16079 0.14355 0.09966 0.09501 0.07764 Angle between quadratic step and forces= 75.85 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00035356 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55790 0.00000 0.00000 -0.00001 -0.00001 2.55789 R2 2.73752 0.00000 0.00000 0.00001 0.00001 2.73753 R3 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R4 2.75834 0.00000 0.00000 0.00001 0.00001 2.75835 R5 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R6 2.75963 0.00000 0.00000 0.00000 0.00000 2.75963 R7 2.58599 0.00000 0.00000 -0.00001 -0.00001 2.58598 R8 2.76011 0.00000 0.00000 0.00000 0.00000 2.76011 R9 2.59706 -0.00003 0.00000 -0.00005 -0.00005 2.59701 R10 2.55874 0.00000 0.00000 0.00000 0.00000 2.55873 R11 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R12 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R13 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R14 3.97395 0.00000 0.00000 0.00017 0.00017 3.97413 R15 2.04948 0.00000 0.00000 0.00001 0.00001 2.04948 R16 2.04792 0.00000 0.00000 0.00002 0.00002 2.04794 R17 4.39534 0.00000 0.00000 0.00002 0.00002 4.39536 R18 2.04601 0.00000 0.00000 0.00000 0.00000 2.04602 R19 2.74345 0.00004 0.00000 0.00010 0.00010 2.74355 R20 2.69449 0.00000 0.00000 0.00001 0.00001 2.69451 A1 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A2 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A3 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A4 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A5 2.11795 0.00000 0.00000 0.00000 0.00000 2.11796 A6 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 A7 2.06088 0.00000 0.00000 -0.00001 -0.00001 2.06087 A8 2.10318 0.00000 0.00000 0.00000 0.00000 2.10318 A9 2.11242 0.00000 0.00000 0.00002 0.00002 2.11244 A10 2.05204 0.00000 0.00000 0.00001 0.00001 2.05205 A11 2.12213 0.00000 0.00000 -0.00005 -0.00005 2.12208 A12 2.10221 0.00000 0.00000 0.00004 0.00004 2.10224 A13 2.12233 0.00000 0.00000 -0.00001 -0.00001 2.12233 A14 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A15 2.11814 0.00000 0.00000 0.00001 0.00001 2.11815 A16 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A17 2.05360 0.00000 0.00000 0.00000 0.00000 2.05359 A18 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A19 2.13293 0.00000 0.00000 -0.00001 -0.00001 2.13293 A20 1.70420 0.00000 0.00000 0.00008 0.00008 1.70428 A21 2.16415 0.00000 0.00000 0.00000 0.00000 2.16416 A22 1.74833 0.00000 0.00000 -0.00015 -0.00015 1.74819 A23 1.97858 0.00000 0.00000 0.00002 0.00002 1.97860 A24 1.36464 0.00000 0.00000 -0.00004 -0.00004 1.36460 A25 2.14323 0.00000 0.00000 -0.00004 -0.00004 2.14319 A26 1.66514 0.00001 0.00000 0.00005 0.00005 1.66519 A27 2.11783 0.00000 0.00000 0.00003 0.00003 2.11786 A28 1.55026 0.00000 0.00000 -0.00008 -0.00008 1.55018 A29 1.96303 0.00000 0.00000 -0.00002 -0.00002 1.96300 A30 1.81873 0.00000 0.00000 0.00012 0.00012 1.81885 A31 2.11819 0.00000 0.00000 -0.00001 -0.00001 2.11817 A32 1.67803 -0.00001 0.00000 -0.00018 -0.00018 1.67785 A33 1.83779 0.00000 0.00000 0.00015 0.00015 1.83794 A34 2.27729 0.00000 0.00000 -0.00014 -0.00014 2.27715 D1 0.02329 0.00000 0.00000 0.00006 0.00006 0.02336 D2 -3.12947 0.00000 0.00000 0.00005 0.00005 -3.12942 D3 -3.12598 0.00000 0.00000 0.00006 0.00006 -3.12592 D4 0.00444 0.00000 0.00000 0.00005 0.00005 0.00449 D5 0.00148 0.00000 0.00000 0.00006 0.00006 0.00155 D6 3.13789 0.00000 0.00000 0.00005 0.00005 3.13795 D7 -3.13273 0.00000 0.00000 0.00007 0.00007 -3.13267 D8 0.00368 0.00000 0.00000 0.00006 0.00006 0.00373 D9 -0.03387 0.00000 0.00000 -0.00025 -0.00025 -0.03413 D10 -3.05255 0.00000 0.00000 -0.00029 -0.00029 -3.05284 D11 3.11842 0.00000 0.00000 -0.00024 -0.00024 3.11818 D12 0.09974 0.00000 0.00000 -0.00028 -0.00028 0.09946 D13 0.02010 0.00000 0.00000 0.00031 0.00031 0.02041 D14 -2.99687 0.00000 0.00000 0.00037 0.00037 -2.99649 D15 3.03810 0.00000 0.00000 0.00035 0.00035 3.03844 D16 0.02113 0.00000 0.00000 0.00041 0.00041 0.02154 D17 0.10902 0.00000 0.00000 0.00014 0.00014 0.10917 D18 1.97942 0.00000 0.00000 0.00001 0.00001 1.97943 D19 -2.89226 0.00000 0.00000 0.00002 0.00002 -2.89224 D20 -2.90599 0.00000 0.00000 0.00011 0.00011 -2.90588 D21 -1.03560 0.00000 0.00000 -0.00002 -0.00002 -1.03562 D22 0.37592 0.00000 0.00000 -0.00002 -0.00002 0.37590 D23 0.00326 0.00000 0.00000 -0.00020 -0.00020 0.00306 D24 -3.13983 0.00000 0.00000 -0.00017 -0.00017 -3.14000 D25 3.02172 0.00000 0.00000 -0.00027 -0.00027 3.02145 D26 -0.12137 0.00000 0.00000 -0.00023 -0.00023 -0.12161 D27 -0.47114 0.00000 0.00000 -0.00006 -0.00006 -0.47120 D28 1.13610 0.00000 0.00000 -0.00013 -0.00013 1.13598 D29 3.06046 0.00000 0.00000 0.00006 0.00006 3.06052 D30 2.79861 0.00000 0.00000 0.00001 0.00001 2.79862 D31 -1.87733 0.00000 0.00000 -0.00006 -0.00006 -1.87739 D32 0.04703 0.00000 0.00000 0.00013 0.00013 0.04716 D33 -0.01473 0.00000 0.00000 0.00001 0.00001 -0.01472 D34 3.13225 0.00000 0.00000 0.00002 0.00002 3.13227 D35 3.12843 0.00000 0.00000 -0.00003 -0.00003 3.12840 D36 -0.00778 0.00000 0.00000 -0.00002 -0.00002 -0.00780 D37 0.69810 0.00000 0.00000 -0.00082 -0.00082 0.69728 D38 2.87594 0.00000 0.00000 -0.00084 -0.00084 2.87509 D39 -1.45302 0.00000 0.00000 -0.00081 -0.00081 -1.45383 D40 -1.10978 0.00000 0.00000 -0.00058 -0.00058 -1.11036 D41 1.24535 0.00000 0.00000 -0.00077 -0.00077 1.24458 D42 1.03415 0.00000 0.00000 -0.00063 -0.00063 1.03352 D43 -2.89391 0.00000 0.00000 -0.00081 -0.00081 -2.89472 D44 3.00470 0.00000 0.00000 -0.00066 -0.00066 3.00404 D45 -0.92336 0.00000 0.00000 -0.00085 -0.00085 -0.92421 D46 0.24479 0.00000 0.00000 0.00082 0.00082 0.24561 D47 -1.78243 0.00000 0.00000 0.00088 0.00088 -1.78155 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001494 0.001800 YES RMS Displacement 0.000354 0.001200 YES Predicted change in Energy=-1.729156D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3536 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4597 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0904 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3684 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4606 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3743 -DE/DX = 0.0 ! ! R10 R(5,6) 1.354 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0896 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0901 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0833 -DE/DX = 0.0 ! ! R14 R(10,15) 2.1029 -DE/DX = 0.0 ! ! R15 R(10,18) 1.0845 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0837 -DE/DX = 0.0 ! ! R17 R(11,16) 2.3259 -DE/DX = 0.0 ! ! R18 R(11,17) 1.0827 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4518 -DE/DX = 0.0 ! ! R20 R(16,19) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.222 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.8864 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.8902 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6831 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3498 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.9641 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.0795 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.5032 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.033 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.5733 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.5892 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4475 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6007 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.0388 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3605 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.815 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.6623 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.522 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.208 -DE/DX = 0.0 ! ! A20 A(3,10,15) 97.6436 -DE/DX = 0.0 ! ! A21 A(3,10,18) 123.9968 -DE/DX = 0.0 ! ! A22 A(7,10,15) 100.1722 -DE/DX = 0.0 ! ! A23 A(7,10,18) 113.3642 -DE/DX = 0.0 ! ! A24 A(15,10,18) 78.1879 -DE/DX = 0.0 ! ! A25 A(4,11,14) 122.7978 -DE/DX = 0.0 ! ! A26 A(4,11,16) 95.4053 -DE/DX = 0.0 ! ! A27 A(4,11,17) 121.343 -DE/DX = 0.0 ! ! A28 A(14,11,16) 88.8235 -DE/DX = 0.0 ! ! A29 A(14,11,17) 112.4731 -DE/DX = 0.0 ! ! A30 A(16,11,17) 104.2055 -DE/DX = 0.0 ! ! A31 A(10,15,16) 121.3631 -DE/DX = 0.0 ! ! A32 A(11,16,15) 96.1442 -DE/DX = 0.0 ! ! A33 A(11,16,19) 105.2978 -DE/DX = 0.0 ! ! A34 A(15,16,19) 130.4791 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.3345 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.3054 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.1055 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.2547 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0851 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.7879 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.4923 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.2106 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.9409 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -174.8983 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 178.6722 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 5.7148 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 1.1516 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -171.7078 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 174.0701 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 1.2106 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 6.2465 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) 113.4122 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) -165.7141 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -166.5009 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) -59.3353 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) 21.5385 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.1868 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.8991 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 173.1318 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -6.9542 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -26.9943 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) 65.094 -DE/DX = 0.0 ! ! D29 D(3,4,11,17) 175.3516 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 160.3488 -DE/DX = 0.0 ! ! D31 D(5,4,11,16) -107.5629 -DE/DX = 0.0 ! ! D32 D(5,4,11,17) 2.6947 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.844 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 179.4647 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.2457 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.4456 -DE/DX = 0.0 ! ! D37 D(3,10,15,16) 39.9982 -DE/DX = 0.0 ! ! D38 D(7,10,15,16) 164.7791 -DE/DX = 0.0 ! ! D39 D(18,10,15,16) -83.2522 -DE/DX = 0.0 ! ! D40 D(4,11,16,15) -63.5857 -DE/DX = 0.0 ! ! D41 D(4,11,16,19) 71.3531 -DE/DX = 0.0 ! ! D42 D(14,11,16,15) 59.2524 -DE/DX = 0.0 ! ! D43 D(14,11,16,19) -165.8087 -DE/DX = 0.0 ! ! D44 D(17,11,16,15) 172.1566 -DE/DX = 0.0 ! ! D45 D(17,11,16,19) -52.9046 -DE/DX = 0.0 ! ! D46 D(10,15,16,11) 14.0255 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 26 22:16:21 2018.