Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7856. 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 21-Feb-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercis e 3\alternate diels alder exo guess TS PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 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=1,25=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=2,8=2,9=2,10=2,28=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=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------------------------- alternate diels alder exo frozen guess TS PM6 --------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.02711 1.35011 0.532 C -1.43101 -0.07168 0.38857 C -0.74361 -0.82939 -0.69053 C 0.22154 -0.05613 -1.50037 C 0.13314 1.31163 -1.57843 C -0.51688 2.04435 -0.54122 H -1.3468 1.86459 1.43971 H 0.80217 -0.62267 -2.22958 H 0.65447 1.86434 -2.36042 H -0.46668 3.1283 -0.54152 C -0.98535 -2.12357 -0.9501 H -1.69174 -2.72342 -0.39559 H -0.48573 -2.67567 -1.73262 C -2.37174 -0.59733 1.18622 H -2.71616 -1.61922 1.11024 H -2.86263 -0.04284 1.97303 S 1.6277 -0.04058 0.44449 O 2.037 -1.39529 0.57646 O 0.76251 0.80878 1.24207 Add virtual bond connecting atoms O19 and C1 Dist= 3.78D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.485 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3763 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0913 calculate D2E/DX2 analytically ! ! R4 R(1,19) 2.0 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.487 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.3407 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4783 calculate D2E/DX2 analytically ! ! R8 R(3,11) 1.3419 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3728 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.0908 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4266 calculate D2E/DX2 analytically ! ! R12 R(5,9) 1.0903 calculate D2E/DX2 analytically ! ! R13 R(6,10) 1.0851 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0799 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0802 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.081 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0805 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4213 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.4512 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.5635 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 116.8754 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 91.0609 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 121.2943 calculate D2E/DX2 analytically ! ! A5 A(6,1,19) 94.6837 calculate D2E/DX2 analytically ! ! A6 A(7,1,19) 95.4182 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 115.6092 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 120.5811 calculate D2E/DX2 analytically ! ! A9 A(3,2,14) 123.8029 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 115.648 calculate D2E/DX2 analytically ! ! A11 A(2,3,11) 123.2663 calculate D2E/DX2 analytically ! ! A12 A(4,3,11) 121.0727 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.6809 calculate D2E/DX2 analytically ! ! A14 A(3,4,8) 116.2366 calculate D2E/DX2 analytically ! ! A15 A(5,4,8) 120.9126 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.9809 calculate D2E/DX2 analytically ! ! A17 A(4,5,9) 121.0005 calculate D2E/DX2 analytically ! ! A18 A(6,5,9) 118.6168 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 118.476 calculate D2E/DX2 analytically ! ! A20 A(1,6,10) 121.4176 calculate D2E/DX2 analytically ! ! A21 A(5,6,10) 119.4574 calculate D2E/DX2 analytically ! ! A22 A(3,11,12) 123.6559 calculate D2E/DX2 analytically ! ! A23 A(3,11,13) 123.35 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 112.9924 calculate D2E/DX2 analytically ! ! A25 A(2,14,15) 123.5278 calculate D2E/DX2 analytically ! ! A26 A(2,14,16) 123.422 calculate D2E/DX2 analytically ! ! A27 A(15,14,16) 113.0501 calculate D2E/DX2 analytically ! ! A28 A(18,17,19) 132.7252 calculate D2E/DX2 analytically ! ! A29 A(1,19,17) 119.7851 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 25.6372 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,14) -153.453 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -167.0538 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,14) 13.856 calculate D2E/DX2 analytically ! ! D5 D(19,1,2,3) -70.435 calculate D2E/DX2 analytically ! ! D6 D(19,1,2,14) 110.4747 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -25.9653 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) 163.321 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) 167.2923 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,10) -3.4214 calculate D2E/DX2 analytically ! ! D11 D(19,1,6,5) 68.0462 calculate D2E/DX2 analytically ! ! D12 D(19,1,6,10) -102.6675 calculate D2E/DX2 analytically ! ! D13 D(2,1,19,17) 57.9493 calculate D2E/DX2 analytically ! ! D14 D(6,1,19,17) -62.8346 calculate D2E/DX2 analytically ! ! D15 D(7,1,19,17) 175.073 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -1.6559 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,11) 179.6437 calculate D2E/DX2 analytically ! ! D18 D(14,2,3,4) 177.4015 calculate D2E/DX2 analytically ! ! D19 D(14,2,3,11) -1.2989 calculate D2E/DX2 analytically ! ! D20 D(1,2,14,15) 178.7029 calculate D2E/DX2 analytically ! ! D21 D(1,2,14,16) -1.4145 calculate D2E/DX2 analytically ! ! D22 D(3,2,14,15) -0.3098 calculate D2E/DX2 analytically ! ! D23 D(3,2,14,16) 179.5727 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,5) -22.3507 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,8) 174.2403 calculate D2E/DX2 analytically ! ! D26 D(11,3,4,5) 156.3806 calculate D2E/DX2 analytically ! ! D27 D(11,3,4,8) -7.0284 calculate D2E/DX2 analytically ! ! D28 D(2,3,11,12) -0.4134 calculate D2E/DX2 analytically ! ! D29 D(2,3,11,13) -179.903 calculate D2E/DX2 analytically ! ! D30 D(4,3,11,12) -179.0456 calculate D2E/DX2 analytically ! ! D31 D(4,3,11,13) 1.4648 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,6) 23.7029 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,9) -163.6731 calculate D2E/DX2 analytically ! ! D34 D(8,4,5,6) -173.6662 calculate D2E/DX2 analytically ! ! D35 D(8,4,5,9) -1.0422 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,1) 0.9139 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,10) 171.814 calculate D2E/DX2 analytically ! ! D38 D(9,5,6,1) -171.8848 calculate D2E/DX2 analytically ! ! D39 D(9,5,6,10) -0.9847 calculate D2E/DX2 analytically ! ! D40 D(18,17,19,1) -109.3826 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.027113 1.350112 0.531995 2 6 0 -1.431007 -0.071684 0.388571 3 6 0 -0.743608 -0.829385 -0.690530 4 6 0 0.221539 -0.056129 -1.500374 5 6 0 0.133137 1.311634 -1.578433 6 6 0 -0.516881 2.044355 -0.541218 7 1 0 -1.346803 1.864591 1.439710 8 1 0 0.802167 -0.622674 -2.229583 9 1 0 0.654466 1.864343 -2.360422 10 1 0 -0.466681 3.128300 -0.541524 11 6 0 -0.985354 -2.123570 -0.950103 12 1 0 -1.691735 -2.723423 -0.395590 13 1 0 -0.485734 -2.675673 -1.732615 14 6 0 -2.371741 -0.597332 1.186224 15 1 0 -2.716157 -1.619223 1.110244 16 1 0 -2.862627 -0.042839 1.973030 17 16 0 1.627698 -0.040584 0.444485 18 8 0 2.037002 -1.395285 0.576455 19 8 0 0.762510 0.808777 1.242070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484993 0.000000 3 C 2.514985 1.486972 0.000000 4 C 2.768965 2.509833 1.478270 0.000000 5 C 2.408644 2.868662 2.478107 1.372838 0.000000 6 C 1.376262 2.485509 2.886534 2.424310 1.426611 7 H 1.091255 2.204800 3.487015 3.846161 3.406636 8 H 3.855446 3.485023 2.191081 1.090801 2.147823 9 H 3.384999 3.956559 3.464004 2.148330 1.090311 10 H 2.151390 3.469135 3.970159 3.396120 2.176060 11 C 3.776880 2.490159 1.341914 2.456359 3.666940 12 H 4.230346 2.777518 2.138531 3.463470 4.583771 13 H 4.650645 3.489087 2.135701 2.723267 4.037993 14 C 2.455316 1.340722 2.495370 3.773037 4.190691 15 H 3.464707 2.137124 2.785243 4.229497 4.892584 16 H 2.717721 2.135621 3.493343 4.645083 4.839637 17 S 2.998285 3.059374 2.744733 2.400000 2.855592 18 O 4.114363 3.716760 3.107617 3.066344 3.949133 19 O 2.000000 2.513004 2.947356 2.926040 2.933294 6 7 8 9 10 6 C 0.000000 7 H 2.155264 0.000000 8 H 3.421039 4.926284 0.000000 9 H 2.171166 4.294890 2.494832 0.000000 10 H 1.085107 2.509355 4.304570 2.482529 0.000000 11 C 4.214054 4.663398 2.661764 4.536679 5.293212 12 H 4.912555 4.953501 3.741153 5.514782 5.980361 13 H 4.868168 5.605273 2.473959 4.722917 5.924961 14 C 3.661021 2.678772 4.662839 5.272236 4.527107 15 H 4.581042 3.757744 4.952389 5.961699 5.507037 16 H 4.022480 2.494081 5.606147 5.897974 4.703154 17 S 3.149254 3.669853 2.858491 3.527525 3.924342 18 O 4.427486 4.777252 3.161581 4.600199 5.289719 19 O 2.518653 2.367067 3.755396 3.755508 3.173689 11 12 13 14 15 11 C 0.000000 12 H 1.079946 0.000000 13 H 1.080168 1.801209 0.000000 14 C 2.969068 2.735837 4.049215 0.000000 15 H 2.737713 2.129844 3.764667 1.081044 0.000000 16 H 4.049482 3.763892 5.129643 1.080507 1.803009 17 S 3.621015 4.349941 4.018713 4.105564 4.669520 18 O 3.463440 4.075819 3.651766 4.521677 4.788277 19 O 4.057008 4.602357 4.748500 3.435665 4.244253 16 17 18 19 16 H 0.000000 17 S 4.743361 0.000000 18 O 5.271233 1.421324 0.000000 19 O 3.794887 1.451243 2.631589 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.027113 -1.350112 -0.531995 2 6 0 -1.431007 0.071684 -0.388571 3 6 0 -0.743608 0.829385 0.690530 4 6 0 0.221539 0.056129 1.500374 5 6 0 0.133137 -1.311634 1.578433 6 6 0 -0.516881 -2.044355 0.541218 7 1 0 -1.346803 -1.864591 -1.439710 8 1 0 0.802167 0.622674 2.229583 9 1 0 0.654466 -1.864343 2.360422 10 1 0 -0.466682 -3.128300 0.541524 11 6 0 -0.985353 2.123570 0.950103 12 1 0 -1.691734 2.723423 0.395590 13 1 0 -0.485733 2.675673 1.732615 14 6 0 -2.371741 0.597333 -1.186224 15 1 0 -2.716157 1.619224 -1.110244 16 1 0 -2.862627 0.042840 -1.973030 17 16 0 1.627698 0.040584 -0.444485 18 8 0 2.037002 1.395285 -0.576455 19 8 0 0.762510 -0.808777 -1.242070 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2934173 1.0836899 0.9263120 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 348.6742738021 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.825270860713E-02 A.U. after 22 cycles NFock= 21 Conv=0.33D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.35D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.15D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.13D-04 Max=4.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.79D-05 Max=9.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.23D-05 Max=2.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.11D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.17D-06 Max=2.48D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.16D-07 Max=5.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.35D-07 Max=1.24D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=2.39D-08 Max=2.26D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.95D-09 Max=4.32D-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 -- -1.17228 -1.10820 -1.07889 -1.01404 -0.99033 Alpha occ. eigenvalues -- -0.90035 -0.84491 -0.77029 -0.74382 -0.71714 Alpha occ. eigenvalues -- -0.63218 -0.60627 -0.59840 -0.58316 -0.54457 Alpha occ. eigenvalues -- -0.53885 -0.52589 -0.52165 -0.50945 -0.48981 Alpha occ. eigenvalues -- -0.47348 -0.45279 -0.44178 -0.43358 -0.42679 Alpha occ. eigenvalues -- -0.40169 -0.37249 -0.34755 -0.31076 Alpha virt. eigenvalues -- -0.03036 -0.01358 0.02236 0.02984 0.04392 Alpha virt. eigenvalues -- 0.08689 0.10543 0.13661 0.13892 0.15280 Alpha virt. eigenvalues -- 0.16621 0.17841 0.19095 0.19713 0.20816 Alpha virt. eigenvalues -- 0.21252 0.21358 0.21600 0.22005 0.22406 Alpha virt. eigenvalues -- 0.22732 0.22810 0.23826 0.28573 0.29520 Alpha virt. eigenvalues -- 0.30000 0.30795 0.33645 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.927660 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.002587 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.943432 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.309900 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.027813 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.309922 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854782 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.834550 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861932 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.836735 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.351730 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840692 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.839567 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.330110 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.840031 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.842733 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.836976 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.603404 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.605445 Mulliken charges: 1 1 C 0.072340 2 C -0.002587 3 C 0.056568 4 C -0.309900 5 C -0.027813 6 C -0.309922 7 H 0.145218 8 H 0.165450 9 H 0.138068 10 H 0.163265 11 C -0.351730 12 H 0.159308 13 H 0.160433 14 C -0.330110 15 H 0.159969 16 H 0.157267 17 S 1.163024 18 O -0.603404 19 O -0.605445 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.217558 2 C -0.002587 3 C 0.056568 4 C -0.144449 5 C 0.110255 6 C -0.146657 11 C -0.031988 14 C -0.012874 17 S 1.163024 18 O -0.603404 19 O -0.605445 APT charges: 1 1 C 0.072340 2 C -0.002587 3 C 0.056568 4 C -0.309900 5 C -0.027813 6 C -0.309922 7 H 0.145218 8 H 0.165450 9 H 0.138068 10 H 0.163265 11 C -0.351730 12 H 0.159308 13 H 0.160433 14 C -0.330110 15 H 0.159969 16 H 0.157267 17 S 1.163024 18 O -0.603404 19 O -0.605445 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.217558 2 C -0.002587 3 C 0.056568 4 C -0.144449 5 C 0.110255 6 C -0.146657 11 C -0.031988 14 C -0.012874 17 S 1.163024 18 O -0.603404 19 O -0.605445 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5312 Y= -0.9045 Z= 1.4652 Tot= 1.8020 N-N= 3.486742738021D+02 E-N=-6.256845302156D+02 KE=-3.454470073429D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 66.350 17.561 121.811 22.965 5.087 71.424 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 -0.008539891 0.002571727 -0.003378459 2 6 -0.000006168 0.000006982 -0.000000273 3 6 0.000001476 -0.000002790 -0.000005578 4 6 -0.003097250 -0.000032143 -0.004264596 5 6 0.000000970 -0.000001917 -0.000001681 6 6 -0.000000953 -0.000000952 -0.000009247 7 1 0.000002900 0.000000829 -0.000000821 8 1 -0.000000537 -0.000001268 -0.000003016 9 1 0.000001896 0.000001571 0.000004511 10 1 -0.000000854 -0.000000170 0.000000213 11 6 0.000001701 0.000000186 0.000003224 12 1 -0.000000476 -0.000000807 0.000000383 13 1 -0.000001685 0.000000415 -0.000002001 14 6 0.000003182 0.000002605 -0.000006607 15 1 0.000000373 0.000000793 -0.000000702 16 1 0.000001189 0.000000172 0.000000571 17 16 0.003068302 0.000045286 0.004298954 18 8 -0.000001072 0.000016646 0.000000267 19 8 0.008566895 -0.002607166 0.003364856 ------------------------------------------------------------------- Cartesian Forces: Max 0.008566895 RMS 0.002044023 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014344865 RMS 0.002595504 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02713 0.00181 0.00763 0.01052 0.01184 Eigenvalues --- 0.01684 0.01826 0.01933 0.01985 0.02084 Eigenvalues --- 0.02367 0.02874 0.03643 0.04102 0.04442 Eigenvalues --- 0.04555 0.06641 0.07828 0.08051 0.08538 Eigenvalues --- 0.08596 0.10174 0.10458 0.10681 0.10803 Eigenvalues --- 0.10926 0.13749 0.14549 0.14869 0.15698 Eigenvalues --- 0.17943 0.19206 0.26018 0.26380 0.26847 Eigenvalues --- 0.26902 0.27270 0.27932 0.27995 0.28055 Eigenvalues --- 0.30314 0.36903 0.37418 0.39235 0.45757 Eigenvalues --- 0.50313 0.57421 0.60969 0.72692 0.75619 Eigenvalues --- 0.77257 Eigenvectors required to have negative eigenvalues: R4 D24 D32 D7 D33 1 0.76783 0.21633 -0.21152 0.19733 -0.18300 D1 D26 D8 R19 D2 1 -0.17658 0.17628 0.16219 -0.14424 -0.14319 RFO step: Lambda0=4.592508271D-03 Lambda=-1.49337750D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04783808 RMS(Int)= 0.00388376 Iteration 2 RMS(Cart)= 0.00525181 RMS(Int)= 0.00066920 Iteration 3 RMS(Cart)= 0.00000919 RMS(Int)= 0.00066918 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066918 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80623 0.00052 0.00000 0.00776 0.00775 2.81398 R2 2.60076 0.00085 0.00000 0.03525 0.03524 2.63600 R3 2.06217 0.00000 0.00000 0.00049 0.00049 2.06266 R4 3.77945 0.01382 0.00000 -0.22947 -0.22947 3.54999 R5 2.80997 0.00099 0.00000 -0.00003 -0.00007 2.80990 R6 2.53360 -0.00001 0.00000 -0.00182 -0.00182 2.53177 R7 2.79352 0.00039 0.00000 0.00206 0.00203 2.79556 R8 2.53585 0.00000 0.00000 -0.00123 -0.00123 2.53462 R9 2.59429 -0.00011 0.00000 0.02897 0.02901 2.62330 R10 2.06132 0.00000 0.00000 -0.00115 -0.00115 2.06017 R11 2.69590 0.00071 0.00000 -0.03566 -0.03561 2.66029 R12 2.06039 0.00000 0.00000 0.00049 0.00049 2.06088 R13 2.05055 0.00000 0.00000 -0.00169 -0.00169 2.04886 R14 2.04080 0.00000 0.00000 -0.00086 -0.00086 2.03994 R15 2.04122 0.00000 0.00000 -0.00037 -0.00037 2.04085 R16 2.04288 0.00000 0.00000 0.00118 0.00118 2.04406 R17 2.04186 0.00000 0.00000 0.00022 0.00022 2.04208 R18 2.68591 -0.00002 0.00000 0.01014 0.01014 2.69606 R19 2.74245 -0.00057 0.00000 0.04113 0.04113 2.78358 A1 2.10423 -0.00199 0.00000 -0.02494 -0.02790 2.07633 A2 2.03986 0.00099 0.00000 0.00839 0.00722 2.04707 A3 1.58931 0.00308 0.00000 0.05946 0.06012 1.64944 A4 2.11699 0.00059 0.00000 -0.00391 -0.00470 2.11228 A5 1.65254 0.00373 0.00000 0.03043 0.03127 1.68381 A6 1.66536 -0.00513 0.00000 0.00124 0.00089 1.66625 A7 2.01776 0.00079 0.00000 -0.00900 -0.01036 2.00740 A8 2.10454 -0.00036 0.00000 0.00208 0.00276 2.10730 A9 2.16077 -0.00044 0.00000 0.00697 0.00765 2.16842 A10 2.01844 0.00050 0.00000 -0.00915 -0.01055 2.00789 A11 2.15140 -0.00025 0.00000 0.00186 0.00255 2.15395 A12 2.11312 -0.00026 0.00000 0.00741 0.00810 2.12121 A13 2.10628 -0.00068 0.00000 -0.02152 -0.02457 2.08170 A14 2.02871 0.00038 0.00000 0.00119 -0.00012 2.02859 A15 2.11032 0.00044 0.00000 -0.00780 -0.00894 2.10138 A16 2.09406 0.00023 0.00000 -0.00539 -0.00681 2.08725 A17 2.11186 -0.00001 0.00000 -0.01020 -0.00952 2.10233 A18 2.07025 -0.00011 0.00000 0.01463 0.01532 2.08558 A19 2.06780 0.00134 0.00000 -0.01134 -0.01284 2.05496 A20 2.11914 -0.00085 0.00000 -0.01001 -0.00929 2.10985 A21 2.08492 -0.00029 0.00000 0.01934 0.02000 2.10492 A22 2.15820 0.00000 0.00000 0.00069 0.00069 2.15889 A23 2.15286 0.00000 0.00000 -0.00118 -0.00118 2.15169 A24 1.97209 0.00000 0.00000 0.00048 0.00048 1.97257 A25 2.15597 0.00000 0.00000 -0.00246 -0.00246 2.15350 A26 2.15412 0.00000 0.00000 0.00192 0.00192 2.15604 A27 1.97310 0.00000 0.00000 0.00054 0.00054 1.97364 A28 2.31649 0.00000 0.00000 -0.03864 -0.03864 2.27785 A29 2.09064 0.01434 0.00000 0.01833 0.01833 2.10898 D1 0.44745 0.00019 0.00000 0.09677 0.09609 0.54354 D2 -2.67826 0.00118 0.00000 0.09321 0.09268 -2.58559 D3 -2.91564 -0.00171 0.00000 -0.00455 -0.00498 -2.92062 D4 0.24183 -0.00073 0.00000 -0.00811 -0.00840 0.23343 D5 -1.22932 -0.00582 0.00000 0.02795 0.02828 -1.20104 D6 1.92815 -0.00484 0.00000 0.02439 0.02487 1.95301 D7 -0.45318 -0.00014 0.00000 -0.11467 -0.11412 -0.56730 D8 2.85049 -0.00155 0.00000 -0.10218 -0.10172 2.74877 D9 2.91980 0.00182 0.00000 -0.01023 -0.01052 2.90928 D10 -0.05971 0.00040 0.00000 0.00226 0.00188 -0.05783 D11 1.18763 0.00544 0.00000 -0.03013 -0.03034 1.15729 D12 -1.79189 0.00403 0.00000 -0.01763 -0.01793 -1.80982 D13 1.01141 -0.00119 0.00000 -0.05787 -0.05770 0.95370 D14 -1.09667 0.00022 0.00000 -0.04125 -0.04153 -1.13820 D15 3.05560 -0.00019 0.00000 -0.04244 -0.04233 3.01328 D16 -0.02890 -0.00103 0.00000 0.01441 0.01438 -0.01453 D17 3.13537 -0.00006 0.00000 0.00872 0.00885 -3.13897 D18 3.09624 -0.00204 0.00000 0.01805 0.01787 3.11411 D19 -0.02267 -0.00108 0.00000 0.01235 0.01234 -0.01033 D20 3.11895 -0.00053 0.00000 0.00208 0.00200 3.12096 D21 -0.02469 -0.00053 0.00000 0.00304 0.00297 -0.02172 D22 -0.00541 0.00053 0.00000 -0.00163 -0.00156 -0.00697 D23 3.13414 0.00053 0.00000 -0.00067 -0.00059 3.13354 D24 -0.39009 0.00120 0.00000 -0.11256 -0.11215 -0.50225 D25 3.04107 0.00060 0.00000 -0.00661 -0.00645 3.03461 D26 2.72936 0.00026 0.00000 -0.10707 -0.10681 2.62254 D27 -0.12267 -0.00034 0.00000 -0.00112 -0.00111 -0.12378 D28 -0.00722 -0.00050 0.00000 -0.00054 -0.00062 -0.00783 D29 -3.13990 -0.00051 0.00000 0.00065 0.00058 -3.13932 D30 -3.12493 0.00050 0.00000 -0.00633 -0.00625 -3.13119 D31 0.02557 0.00050 0.00000 -0.00513 -0.00506 0.02051 D32 0.41369 -0.00107 0.00000 0.10260 0.10219 0.51588 D33 -2.85663 0.00000 0.00000 0.09490 0.09450 -2.76214 D34 -3.03105 -0.00047 0.00000 -0.00698 -0.00669 -3.03773 D35 -0.01819 0.00061 0.00000 -0.01468 -0.01438 -0.03257 D36 0.01595 0.00071 0.00000 0.01415 0.01410 0.03005 D37 2.99872 0.00204 0.00000 -0.00082 -0.00104 2.99768 D38 -2.99996 -0.00035 0.00000 0.02345 0.02352 -2.97643 D39 -0.01719 0.00098 0.00000 0.00848 0.00838 -0.00881 D40 -1.90909 -0.00001 0.00000 0.09273 0.09273 -1.81636 Item Value Threshold Converged? Maximum Force 0.014345 0.000450 NO RMS Force 0.002596 0.000300 NO Maximum Displacement 0.151783 0.001800 NO RMS Displacement 0.049517 0.001200 NO Predicted change in Energy= 1.861374D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.960860 1.326120 0.566794 2 6 0 -1.405936 -0.085569 0.404165 3 6 0 -0.724917 -0.838362 -0.682340 4 6 0 0.276625 -0.064255 -1.447935 5 6 0 0.120757 1.309333 -1.574581 6 6 0 -0.529313 2.032003 -0.556270 7 1 0 -1.272088 1.847634 1.473747 8 1 0 0.861071 -0.622907 -2.179271 9 1 0 0.606024 1.847923 -2.389311 10 1 0 -0.543897 3.116004 -0.571810 11 6 0 -0.997269 -2.118175 -0.977103 12 1 0 -1.727018 -2.712330 -0.448193 13 1 0 -0.499869 -2.663566 -1.765445 14 6 0 -2.363255 -0.596602 1.189873 15 1 0 -2.731837 -1.609293 1.097079 16 1 0 -2.845703 -0.041028 1.981282 17 16 0 1.625886 -0.024633 0.426289 18 8 0 1.956682 -1.398076 0.625483 19 8 0 0.747997 0.870088 1.199940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489096 0.000000 3 C 2.510177 1.486936 0.000000 4 C 2.742926 2.502347 1.479346 0.000000 5 C 2.399097 2.862164 2.474642 1.388192 0.000000 6 C 1.394910 2.484958 2.879783 2.416382 1.407765 7 H 1.091515 2.213413 3.487504 3.819694 3.394421 8 H 3.828709 3.478821 2.191479 1.090193 2.155751 9 H 3.386142 3.948403 3.449823 2.156645 1.090572 10 H 2.161934 3.456257 3.960050 3.399249 2.170570 11 C 3.774667 2.491264 1.341261 2.462332 3.654418 12 H 4.233944 2.780195 2.137940 3.467906 4.566924 13 H 4.644292 3.489160 2.134276 2.731332 4.025609 14 C 2.460041 1.339757 2.499556 3.769667 4.176734 15 H 3.469037 2.135387 2.790770 4.232622 4.877852 16 H 2.724427 2.135933 3.496907 4.637780 4.823642 17 S 2.921563 3.032515 2.723506 2.309716 2.836962 18 O 3.992084 3.616470 3.035564 2.983409 3.942203 19 O 1.878572 2.487161 2.937900 2.847180 2.878252 6 7 8 9 10 6 C 0.000000 7 H 2.169487 0.000000 8 H 3.408203 4.898825 0.000000 9 H 2.164005 4.295407 2.492823 0.000000 10 H 1.084210 2.514623 4.305499 2.496729 0.000000 11 C 4.197625 4.670100 2.671041 4.504977 5.269386 12 H 4.894372 4.969315 3.749736 5.477859 5.948490 13 H 4.848849 5.607104 2.487508 4.686762 5.901706 14 C 3.649921 2.691751 4.663486 5.253844 4.494111 15 H 4.565491 3.771352 4.961493 5.937051 5.468154 16 H 4.012765 2.510159 5.602585 5.880871 4.667273 17 S 3.136886 3.605663 2.780614 3.531881 3.945600 18 O 4.397971 4.656086 3.109324 4.631389 5.297482 19 O 2.462893 2.260821 3.696064 3.722773 3.138826 11 12 13 14 15 11 C 0.000000 12 H 1.079490 0.000000 13 H 1.079974 1.800951 0.000000 14 C 2.979410 2.750339 4.059366 0.000000 15 H 2.751348 2.148073 3.779844 1.081669 0.000000 16 H 4.059962 3.780167 5.139904 1.080624 1.803951 17 S 3.637769 4.385248 4.035653 4.101640 4.685174 18 O 3.436953 4.055821 3.654127 4.429757 4.716909 19 O 4.088421 4.655724 4.778848 3.439647 4.274010 16 17 18 19 16 H 0.000000 17 S 4.734277 0.000000 18 O 5.171332 1.426692 0.000000 19 O 3.788841 1.473007 2.633531 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.863060 -1.395032 -0.547693 2 6 0 -1.410170 -0.018335 -0.396751 3 6 0 -0.782185 0.793365 0.679240 4 6 0 0.276559 0.102728 1.447709 5 6 0 0.222675 -1.277262 1.588419 6 6 0 -0.376397 -2.055963 0.580183 7 1 0 -1.138580 -1.947096 -1.448092 8 1 0 0.821142 0.710158 2.170883 9 1 0 0.749408 -1.770506 2.406106 10 1 0 -0.311119 -3.137891 0.606329 11 6 0 -1.146826 2.052577 0.962796 12 1 0 -1.920358 2.586122 0.431497 13 1 0 -0.687855 2.640953 1.743502 14 6 0 -2.405532 0.413004 -1.182977 15 1 0 -2.847268 1.396728 -1.098339 16 1 0 -2.848854 -0.184459 -1.966720 17 16 0 1.617809 0.143633 -0.432228 18 8 0 1.845875 1.535615 -0.646286 19 8 0 0.805145 -0.820943 -1.193098 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2970581 1.1081641 0.9408115 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.9944420316 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\alternate diels alder exo guess TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999290 0.007295 -0.002788 -0.036846 Ang= 4.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.940948387193E-02 A.U. after 17 cycles NFock= 16 Conv=0.43D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001781458 -0.002939449 0.004019470 2 6 -0.000872100 -0.000738895 0.000407798 3 6 -0.000705847 -0.000464945 -0.000110205 4 6 0.002239338 -0.003780996 0.001872364 5 6 -0.000879471 0.004974191 0.001350811 6 6 0.003065372 0.001510201 -0.004709988 7 1 -0.000563007 0.000329165 0.000164525 8 1 -0.000078262 -0.000079518 -0.000324603 9 1 -0.000346677 -0.000007694 -0.000137138 10 1 -0.000309411 0.000044219 -0.000284285 11 6 -0.000003900 0.000128370 0.000115799 12 1 0.000053129 -0.000021462 0.000045626 13 1 -0.000012720 0.000015826 -0.000004751 14 6 0.000130398 0.000024843 -0.000163012 15 1 0.000034030 -0.000014825 0.000025048 16 1 -0.000002763 0.000001664 -0.000012642 17 16 0.001214101 -0.001796700 -0.004542004 18 8 0.000107521 -0.000639272 -0.000010644 19 8 -0.004851191 0.003455276 0.002297832 ------------------------------------------------------------------- Cartesian Forces: Max 0.004974191 RMS 0.001785236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007099016 RMS 0.001360319 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.05229 0.00187 0.00854 0.01073 0.01260 Eigenvalues --- 0.01690 0.01826 0.01933 0.01984 0.02089 Eigenvalues --- 0.02366 0.02871 0.03648 0.04216 0.04442 Eigenvalues --- 0.04582 0.06634 0.07822 0.08080 0.08537 Eigenvalues --- 0.08595 0.10157 0.10431 0.10680 0.10799 Eigenvalues --- 0.10904 0.13719 0.14547 0.14868 0.15683 Eigenvalues --- 0.17939 0.19179 0.26017 0.26381 0.26847 Eigenvalues --- 0.26902 0.27268 0.27932 0.27990 0.28054 Eigenvalues --- 0.30208 0.36868 0.37387 0.39231 0.45749 Eigenvalues --- 0.50314 0.57364 0.60911 0.72694 0.75619 Eigenvalues --- 0.77256 Eigenvectors required to have negative eigenvalues: R4 D24 D32 D7 D33 1 0.76116 0.20989 -0.20234 0.18100 -0.18089 R19 D26 D1 D8 R11 1 -0.17754 0.16908 -0.15783 0.15650 0.14055 RFO step: Lambda0=8.003327215D-04 Lambda=-4.75669887D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01724278 RMS(Int)= 0.00025933 Iteration 2 RMS(Cart)= 0.00035775 RMS(Int)= 0.00006488 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00006488 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81398 0.00070 0.00000 -0.00284 -0.00285 2.81114 R2 2.63600 0.00423 0.00000 -0.00543 -0.00544 2.63056 R3 2.06266 0.00045 0.00000 0.00057 0.00057 2.06323 R4 3.54999 -0.00422 0.00000 0.09057 0.09057 3.64056 R5 2.80990 -0.00013 0.00000 0.00017 0.00017 2.81007 R6 2.53177 -0.00021 0.00000 0.00043 0.00043 2.53220 R7 2.79556 0.00071 0.00000 0.00005 0.00006 2.79562 R8 2.53462 -0.00016 0.00000 0.00023 0.00023 2.53485 R9 2.62330 0.00426 0.00000 -0.00319 -0.00318 2.62012 R10 2.06017 0.00022 0.00000 0.00050 0.00050 2.06067 R11 2.66029 -0.00218 0.00000 0.00588 0.00588 2.66617 R12 2.06088 -0.00006 0.00000 -0.00033 -0.00033 2.06055 R13 2.04886 0.00005 0.00000 0.00044 0.00044 2.04930 R14 2.03994 0.00000 0.00000 0.00026 0.00026 2.04020 R15 2.04085 -0.00001 0.00000 0.00014 0.00014 2.04099 R16 2.04406 0.00000 0.00000 -0.00027 -0.00027 2.04378 R17 2.04208 -0.00001 0.00000 -0.00003 -0.00003 2.04206 R18 2.69606 0.00064 0.00000 -0.00109 -0.00109 2.69496 R19 2.78358 0.00466 0.00000 -0.00490 -0.00490 2.77868 A1 2.07633 0.00088 0.00000 0.01139 0.01108 2.08742 A2 2.04707 -0.00063 0.00000 -0.00187 -0.00194 2.04514 A3 1.64944 -0.00064 0.00000 -0.01953 -0.01944 1.63000 A4 2.11228 -0.00009 0.00000 -0.00074 -0.00079 2.11149 A5 1.68381 -0.00195 0.00000 -0.01070 -0.01058 1.67323 A6 1.66625 0.00211 0.00000 0.00320 0.00316 1.66942 A7 2.00740 -0.00025 0.00000 0.00315 0.00298 2.01037 A8 2.10730 0.00021 0.00000 -0.00065 -0.00056 2.10673 A9 2.16842 0.00004 0.00000 -0.00251 -0.00243 2.16599 A10 2.00789 0.00001 0.00000 0.00435 0.00421 2.01210 A11 2.15395 -0.00011 0.00000 -0.00141 -0.00134 2.15261 A12 2.12121 0.00011 0.00000 -0.00295 -0.00287 2.11834 A13 2.08170 0.00018 0.00000 0.00722 0.00698 2.08869 A14 2.02859 -0.00012 0.00000 0.00056 0.00052 2.02911 A15 2.10138 -0.00019 0.00000 0.00141 0.00137 2.10275 A16 2.08725 0.00001 0.00000 0.00272 0.00256 2.08981 A17 2.10233 0.00004 0.00000 0.00101 0.00107 2.10340 A18 2.08558 -0.00005 0.00000 -0.00265 -0.00260 2.08298 A19 2.05496 -0.00089 0.00000 0.00443 0.00422 2.05918 A20 2.10985 0.00065 0.00000 0.00200 0.00205 2.11190 A21 2.10492 0.00020 0.00000 -0.00403 -0.00399 2.10093 A22 2.15889 0.00001 0.00000 -0.00013 -0.00013 2.15877 A23 2.15169 -0.00001 0.00000 0.00030 0.00030 2.15198 A24 1.97257 0.00000 0.00000 -0.00017 -0.00017 1.97240 A25 2.15350 0.00000 0.00000 0.00061 0.00061 2.15411 A26 2.15604 0.00000 0.00000 -0.00052 -0.00052 2.15552 A27 1.97364 0.00001 0.00000 -0.00008 -0.00008 1.97356 A28 2.27785 0.00015 0.00000 0.00434 0.00434 2.28219 A29 2.10898 -0.00710 0.00000 -0.01588 -0.01588 2.09310 D1 0.54354 -0.00009 0.00000 -0.03491 -0.03499 0.50855 D2 -2.58559 -0.00043 0.00000 -0.03368 -0.03375 -2.61934 D3 -2.92062 0.00042 0.00000 -0.00624 -0.00626 -2.92688 D4 0.23343 0.00008 0.00000 -0.00500 -0.00501 0.22842 D5 -1.20104 0.00238 0.00000 -0.01331 -0.01326 -1.21431 D6 1.95301 0.00204 0.00000 -0.01208 -0.01202 1.94099 D7 -0.56730 0.00007 0.00000 0.03918 0.03926 -0.52804 D8 2.74877 0.00026 0.00000 0.02422 0.02427 2.77304 D9 2.90928 -0.00037 0.00000 0.00950 0.00951 2.91879 D10 -0.05783 -0.00018 0.00000 -0.00546 -0.00548 -0.06331 D11 1.15729 -0.00163 0.00000 0.01262 0.01260 1.16989 D12 -1.80982 -0.00144 0.00000 -0.00234 -0.00239 -1.81221 D13 0.95370 0.00097 0.00000 0.03126 0.03129 0.98499 D14 -1.13820 0.00049 0.00000 0.02477 0.02474 -1.11346 D15 3.01328 0.00053 0.00000 0.02688 0.02688 3.04016 D16 -0.01453 0.00052 0.00000 0.00107 0.00106 -0.01346 D17 -3.13897 0.00007 0.00000 0.00129 0.00129 -3.13767 D18 3.11411 0.00087 0.00000 -0.00019 -0.00021 3.11390 D19 -0.01033 0.00042 0.00000 0.00002 0.00002 -0.01031 D20 3.12096 0.00022 0.00000 0.00031 0.00031 3.12127 D21 -0.02172 0.00019 0.00000 -0.00098 -0.00098 -0.02270 D22 -0.00697 -0.00015 0.00000 0.00162 0.00163 -0.00534 D23 3.13354 -0.00017 0.00000 0.00033 0.00033 3.13387 D24 -0.50225 -0.00051 0.00000 0.03031 0.03033 -0.47191 D25 3.03461 -0.00012 0.00000 0.00584 0.00585 3.04046 D26 2.62254 -0.00007 0.00000 0.03011 0.03012 2.65267 D27 -0.12378 0.00031 0.00000 0.00564 0.00564 -0.11814 D28 -0.00783 0.00018 0.00000 -0.00023 -0.00024 -0.00807 D29 -3.13932 0.00022 0.00000 0.00017 0.00016 -3.13916 D30 -3.13119 -0.00030 0.00000 -0.00007 -0.00006 -3.13125 D31 0.02051 -0.00025 0.00000 0.00033 0.00033 0.02084 D32 0.51588 0.00028 0.00000 -0.02855 -0.02858 0.48731 D33 -2.76214 0.00024 0.00000 -0.01969 -0.01970 -2.78184 D34 -3.03773 -0.00010 0.00000 -0.00316 -0.00316 -3.04090 D35 -0.03257 -0.00014 0.00000 0.00570 0.00571 -0.02686 D36 0.03005 -0.00024 0.00000 -0.00771 -0.00769 0.02236 D37 2.99768 -0.00037 0.00000 0.00784 0.00783 3.00551 D38 -2.97643 -0.00021 0.00000 -0.01677 -0.01674 -2.99318 D39 -0.00881 -0.00035 0.00000 -0.00121 -0.00122 -0.01003 D40 -1.81636 0.00019 0.00000 -0.03171 -0.03171 -1.84807 Item Value Threshold Converged? Maximum Force 0.007099 0.000450 NO RMS Force 0.001360 0.000300 NO Maximum Displacement 0.061614 0.001800 NO RMS Displacement 0.017238 0.001200 NO Predicted change in Energy= 1.668759D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.984151 1.333258 0.556043 2 6 0 -1.415129 -0.082005 0.400447 3 6 0 -0.731379 -0.836206 -0.683483 4 6 0 0.263845 -0.064358 -1.459590 5 6 0 0.129425 1.310991 -1.572521 6 6 0 -0.520819 2.036730 -0.552199 7 1 0 -1.304693 1.855711 1.459568 8 1 0 0.844578 -0.625368 -2.192472 9 1 0 0.623175 1.851045 -2.380928 10 1 0 -0.522007 3.121084 -0.565995 11 6 0 -0.996651 -2.119720 -0.969026 12 1 0 -1.721202 -2.714872 -0.433850 13 1 0 -0.498119 -2.667589 -1.755032 14 6 0 -2.366847 -0.598215 1.189951 15 1 0 -2.726162 -1.614618 1.103286 16 1 0 -2.852644 -0.043119 1.979628 17 16 0 1.631894 -0.023083 0.427349 18 8 0 1.983174 -1.394806 0.596998 19 8 0 0.756788 0.849450 1.224218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487589 0.000000 3 C 2.511353 1.487023 0.000000 4 C 2.752018 2.505793 1.479379 0.000000 5 C 2.402360 2.866824 2.478270 1.386509 0.000000 6 C 1.392031 2.489249 2.883632 2.419427 1.410876 7 H 1.091815 2.211035 3.488234 3.829943 3.398084 8 H 3.838594 3.482060 2.192063 1.090458 2.155288 9 H 3.387831 3.953151 3.455061 2.155632 1.090399 10 H 2.160757 3.462868 3.964566 3.400458 2.171151 11 C 3.774791 2.490554 1.341384 2.460491 3.660878 12 H 4.232079 2.778799 2.138095 3.466667 4.574818 13 H 4.645866 3.488874 2.134617 2.728495 4.031900 14 C 2.458511 1.339984 2.498230 3.771686 4.184219 15 H 3.467571 2.135812 2.788840 4.232231 4.886052 16 H 2.722549 2.135832 3.495843 4.641247 4.831574 17 S 2.949563 3.047712 2.734991 2.331051 2.834898 18 O 4.031008 3.648361 3.052943 2.992613 3.932497 19 O 1.926499 2.502684 2.948796 2.877648 2.903162 6 7 8 9 10 6 C 0.000000 7 H 2.166664 0.000000 8 H 3.411974 4.910449 0.000000 9 H 2.165052 4.297220 2.493422 0.000000 10 H 1.084442 2.513300 4.306841 2.493676 0.000000 11 C 4.204311 4.668726 2.668339 4.514894 5.277665 12 H 4.902310 4.964749 3.747266 5.489518 5.959355 13 H 4.855712 5.607535 2.482912 4.697562 5.909578 14 C 3.658666 2.687492 4.664201 5.262155 4.507767 15 H 4.575643 3.767053 4.958913 5.947152 5.483765 16 H 4.021608 2.504430 5.604898 5.889280 4.682334 17 S 3.136323 3.635779 2.801085 3.523676 3.938503 18 O 4.400690 4.703185 3.109595 4.610118 5.293557 19 O 2.489492 2.306004 3.722441 3.744078 3.162357 11 12 13 14 15 11 C 0.000000 12 H 1.079626 0.000000 13 H 1.080047 1.801025 0.000000 14 C 2.975499 2.744782 4.055537 0.000000 15 H 2.746054 2.140863 3.773978 1.081524 0.000000 16 H 4.056050 3.774030 5.136080 1.080611 1.803768 17 S 3.640741 4.385276 4.036478 4.111237 4.688553 18 O 3.443441 4.065418 3.648128 4.461932 4.741570 19 O 4.086665 4.646936 4.777058 3.442964 4.268160 16 17 18 19 16 H 0.000000 17 S 4.745636 0.000000 18 O 5.208057 1.426114 0.000000 19 O 3.794117 1.470416 2.633270 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.907922 -1.393514 -0.530881 2 6 0 -1.421937 -0.004665 -0.390144 3 6 0 -0.777496 0.803306 0.679023 4 6 0 0.267312 0.102693 1.457534 5 6 0 0.216338 -1.276632 1.588956 6 6 0 -0.395945 -2.053351 0.582781 7 1 0 -1.202519 -1.946056 -1.425292 8 1 0 0.818189 0.707051 2.178910 9 1 0 0.746901 -1.775481 2.400511 10 1 0 -0.332029 -3.135557 0.610392 11 6 0 -1.117352 2.072282 0.950147 12 1 0 -1.879796 2.615903 0.412794 13 1 0 -0.647387 2.659302 1.725416 14 6 0 -2.408081 0.443218 -1.179118 15 1 0 -2.827106 1.437341 -1.102755 16 1 0 -2.864925 -0.150300 -1.958058 17 16 0 1.622894 0.118573 -0.438764 18 8 0 1.890175 1.506514 -0.628452 19 8 0 0.796433 -0.815186 -1.217983 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2961727 1.0989236 0.9348609 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.4433840922 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\alternate diels alder exo guess TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.000442 -0.000623 0.007016 Ang= 0.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.952921105988E-02 A.U. after 16 cycles NFock= 15 Conv=0.31D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000915597 0.000479923 -0.000737849 2 6 0.000340215 0.000158818 -0.000069300 3 6 0.000132431 0.000071268 0.000103047 4 6 -0.000465040 0.000521533 -0.000444546 5 6 0.000111950 -0.000581955 -0.000274602 6 6 -0.000337214 -0.000236942 0.000750661 7 1 0.000212471 -0.000083441 -0.000017469 8 1 0.000033472 -0.000005089 0.000049987 9 1 0.000080597 0.000032820 0.000040466 10 1 0.000107640 0.000003326 0.000077285 11 6 0.000027182 -0.000034735 0.000012156 12 1 -0.000006729 0.000001575 -0.000008018 13 1 0.000005382 -0.000004385 0.000002937 14 6 -0.000003496 -0.000011579 0.000064938 15 1 -0.000008368 -0.000000303 -0.000006063 16 1 0.000000016 -0.000000532 0.000007275 17 16 -0.000199159 0.000006755 0.000623654 18 8 0.000108190 0.000056355 0.000089605 19 8 0.000776058 -0.000373409 -0.000264163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000915597 RMS 0.000295895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001504047 RMS 0.000252065 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.06503 0.00183 0.00949 0.01079 0.01311 Eigenvalues --- 0.01689 0.01824 0.01931 0.01987 0.02121 Eigenvalues --- 0.02401 0.02885 0.03683 0.04206 0.04441 Eigenvalues --- 0.04581 0.06662 0.07838 0.08097 0.08537 Eigenvalues --- 0.08596 0.10175 0.10444 0.10682 0.10802 Eigenvalues --- 0.10913 0.13735 0.14580 0.14869 0.15697 Eigenvalues --- 0.17942 0.19268 0.26019 0.26387 0.26847 Eigenvalues --- 0.26902 0.27273 0.27932 0.27996 0.28058 Eigenvalues --- 0.30613 0.36895 0.37401 0.39239 0.45754 Eigenvalues --- 0.50315 0.57394 0.60953 0.72677 0.75618 Eigenvalues --- 0.77254 Eigenvectors required to have negative eigenvalues: R4 D24 D32 D7 R19 1 0.75573 0.20705 -0.19825 0.18657 -0.18238 D33 D26 D1 D8 R11 1 -0.17594 0.16884 -0.16253 0.15559 0.14389 RFO step: Lambda0=2.733926217D-05 Lambda=-1.56528645D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00413915 RMS(Int)= 0.00001530 Iteration 2 RMS(Cart)= 0.00002624 RMS(Int)= 0.00000102 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81114 -0.00023 0.00000 0.00023 0.00023 2.81137 R2 2.63056 -0.00057 0.00000 0.00161 0.00161 2.63216 R3 2.06323 -0.00012 0.00000 -0.00015 -0.00015 2.06308 R4 3.64056 0.00085 0.00000 -0.01682 -0.01682 3.62373 R5 2.81007 0.00004 0.00000 -0.00006 -0.00006 2.81001 R6 2.53220 0.00005 0.00000 -0.00002 -0.00002 2.53219 R7 2.79562 -0.00004 0.00000 0.00008 0.00008 2.79570 R8 2.53485 0.00003 0.00000 -0.00002 -0.00002 2.53483 R9 2.62012 -0.00054 0.00000 0.00137 0.00137 2.62149 R10 2.06067 -0.00001 0.00000 -0.00005 -0.00005 2.06062 R11 2.66617 0.00030 0.00000 -0.00165 -0.00165 2.66452 R12 2.06055 0.00002 0.00000 0.00004 0.00004 2.06059 R13 2.04930 0.00000 0.00000 -0.00003 -0.00003 2.04927 R14 2.04020 0.00000 0.00000 -0.00005 -0.00005 2.04015 R15 2.04099 0.00000 0.00000 -0.00003 -0.00003 2.04097 R16 2.04378 0.00000 0.00000 0.00007 0.00007 2.04386 R17 2.04206 0.00001 0.00000 0.00003 0.00003 2.04208 R18 2.69496 -0.00002 0.00000 0.00035 0.00035 2.69532 R19 2.77868 -0.00048 0.00000 0.00202 0.00202 2.78071 A1 2.08742 -0.00008 0.00000 -0.00091 -0.00091 2.08650 A2 2.04514 0.00017 0.00000 0.00059 0.00059 2.04573 A3 1.63000 -0.00006 0.00000 0.00267 0.00267 1.63267 A4 2.11149 -0.00008 0.00000 -0.00020 -0.00020 2.11129 A5 1.67323 0.00042 0.00000 -0.00010 -0.00010 1.67313 A6 1.66942 -0.00042 0.00000 -0.00076 -0.00076 1.66866 A7 2.01037 0.00002 0.00000 -0.00037 -0.00037 2.01000 A8 2.10673 -0.00003 0.00000 0.00004 0.00004 2.10678 A9 2.16599 0.00001 0.00000 0.00035 0.00035 2.16633 A10 2.01210 0.00003 0.00000 -0.00065 -0.00066 2.01144 A11 2.15261 0.00000 0.00000 0.00014 0.00014 2.15275 A12 2.11834 -0.00003 0.00000 0.00053 0.00053 2.11887 A13 2.08869 0.00002 0.00000 -0.00083 -0.00083 2.08786 A14 2.02911 0.00001 0.00000 -0.00011 -0.00012 2.02899 A15 2.10275 0.00003 0.00000 -0.00062 -0.00062 2.10213 A16 2.08981 -0.00010 0.00000 -0.00051 -0.00051 2.08931 A17 2.10340 0.00006 0.00000 -0.00029 -0.00028 2.10312 A18 2.08298 0.00004 0.00000 0.00060 0.00060 2.08358 A19 2.05918 0.00022 0.00000 -0.00050 -0.00050 2.05868 A20 2.11190 -0.00014 0.00000 -0.00070 -0.00070 2.11120 A21 2.10093 -0.00007 0.00000 0.00087 0.00087 2.10181 A22 2.15877 0.00000 0.00000 0.00006 0.00006 2.15882 A23 2.15198 0.00000 0.00000 -0.00004 -0.00004 2.15194 A24 1.97240 0.00000 0.00000 -0.00002 -0.00002 1.97238 A25 2.15411 0.00000 0.00000 -0.00011 -0.00011 2.15400 A26 2.15552 0.00000 0.00000 0.00009 0.00009 2.15561 A27 1.97356 0.00000 0.00000 0.00002 0.00002 1.97357 A28 2.28219 -0.00002 0.00000 -0.00106 -0.00106 2.28113 A29 2.09310 0.00150 0.00000 0.00263 0.00263 2.09573 D1 0.50855 -0.00007 0.00000 0.00313 0.00313 0.51168 D2 -2.61934 -0.00001 0.00000 0.00170 0.00170 -2.61763 D3 -2.92688 -0.00003 0.00000 0.00119 0.00119 -2.92569 D4 0.22842 0.00003 0.00000 -0.00024 -0.00024 0.22818 D5 -1.21431 -0.00051 0.00000 0.00182 0.00182 -1.21248 D6 1.94099 -0.00045 0.00000 0.00039 0.00039 1.94139 D7 -0.52804 0.00011 0.00000 -0.00389 -0.00389 -0.53194 D8 2.77304 0.00006 0.00000 -0.00166 -0.00166 2.77139 D9 2.91879 0.00003 0.00000 -0.00201 -0.00201 2.91678 D10 -0.06331 -0.00002 0.00000 0.00023 0.00023 -0.06308 D11 1.16989 0.00027 0.00000 -0.00100 -0.00100 1.16889 D12 -1.81221 0.00022 0.00000 0.00124 0.00124 -1.81097 D13 0.98499 -0.00033 0.00000 -0.00973 -0.00973 0.97526 D14 -1.11346 -0.00030 0.00000 -0.00920 -0.00920 -1.12267 D15 3.04016 -0.00022 0.00000 -0.00884 -0.00884 3.03132 D16 -0.01346 -0.00012 0.00000 0.00116 0.00116 -0.01231 D17 -3.13767 -0.00004 0.00000 0.00010 0.00010 -3.13757 D18 3.11390 -0.00018 0.00000 0.00264 0.00264 3.11654 D19 -0.01031 -0.00010 0.00000 0.00158 0.00158 -0.00873 D20 3.12127 -0.00004 0.00000 0.00089 0.00089 3.12215 D21 -0.02270 -0.00004 0.00000 0.00113 0.00113 -0.02157 D22 -0.00534 0.00002 0.00000 -0.00067 -0.00067 -0.00602 D23 3.13387 0.00003 0.00000 -0.00043 -0.00043 3.13345 D24 -0.47191 0.00018 0.00000 -0.00501 -0.00501 -0.47692 D25 3.04046 0.00002 0.00000 -0.00046 -0.00046 3.04000 D26 2.65267 0.00009 0.00000 -0.00398 -0.00398 2.64869 D27 -0.11814 -0.00006 0.00000 0.00057 0.00057 -0.11757 D28 -0.00807 -0.00004 0.00000 0.00046 0.00046 -0.00761 D29 -3.13916 -0.00004 0.00000 0.00027 0.00027 -3.13889 D30 -3.13125 0.00005 0.00000 -0.00065 -0.00065 -3.13191 D31 0.02084 0.00005 0.00000 -0.00084 -0.00084 0.02000 D32 0.48731 -0.00012 0.00000 0.00456 0.00456 0.49186 D33 -2.78184 -0.00015 0.00000 0.00284 0.00284 -2.77899 D34 -3.04090 0.00004 0.00000 -0.00008 -0.00008 -3.04098 D35 -0.02686 0.00001 0.00000 -0.00180 -0.00179 -0.02865 D36 0.02236 -0.00003 0.00000 0.00004 0.00004 0.02241 D37 3.00551 0.00001 0.00000 -0.00233 -0.00233 3.00318 D38 -2.99318 0.00000 0.00000 0.00180 0.00180 -2.99137 D39 -0.01003 0.00004 0.00000 -0.00057 -0.00057 -0.01060 D40 -1.84807 -0.00031 0.00000 0.00289 0.00289 -1.84518 Item Value Threshold Converged? Maximum Force 0.001504 0.000450 NO RMS Force 0.000252 0.000300 YES Maximum Displacement 0.021638 0.001800 NO RMS Displacement 0.004142 0.001200 NO Predicted change in Energy= 5.848998D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.981579 1.332575 0.556632 2 6 0 -1.413664 -0.082415 0.400438 3 6 0 -0.730610 -0.836058 -0.684275 4 6 0 0.265700 -0.063685 -1.458549 5 6 0 0.128225 1.311926 -1.573481 6 6 0 -0.521635 2.036877 -0.553561 7 1 0 -1.300091 1.854911 1.460844 8 1 0 0.846509 -0.624079 -2.191806 9 1 0 0.621055 1.851671 -2.382683 10 1 0 -0.523976 3.121225 -0.566602 11 6 0 -0.996523 -2.119173 -0.970970 12 1 0 -1.721495 -2.714417 -0.436517 13 1 0 -0.498216 -2.666557 -1.757438 14 6 0 -2.364266 -0.598885 1.191101 15 1 0 -2.723657 -1.615308 1.104497 16 1 0 -2.849155 -0.044066 1.981548 17 16 0 1.627288 -0.026707 0.426834 18 8 0 1.975472 -1.397882 0.608448 19 8 0 0.753693 0.854356 1.217929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487713 0.000000 3 C 2.511136 1.486991 0.000000 4 C 2.750672 2.505284 1.479423 0.000000 5 C 2.401973 2.866700 2.478331 1.387233 0.000000 6 C 1.392881 2.489423 2.883490 2.418938 1.410003 7 H 1.091735 2.211468 3.488145 3.828258 3.397359 8 H 3.837226 3.481596 2.192006 1.090434 2.155544 9 H 3.387841 3.953041 3.454776 2.156129 1.090419 10 H 2.161093 3.462661 3.964421 3.400413 2.170883 11 C 3.774699 2.490613 1.341375 2.460888 3.660672 12 H 4.232253 2.778973 2.138099 3.466969 4.574450 13 H 4.645601 3.488877 2.134575 2.729074 4.031699 14 C 2.458641 1.339975 2.498423 3.771445 4.184092 15 H 3.467710 2.135777 2.789116 4.232374 4.886052 16 H 2.722750 2.135887 3.496012 4.640795 4.831330 17 S 2.944602 3.041577 2.729340 2.325932 2.835558 18 O 4.025199 3.641424 3.051173 2.995977 3.939060 19 O 1.917596 2.498653 2.946020 2.871319 2.896990 6 7 8 9 10 6 C 0.000000 7 H 2.167241 0.000000 8 H 3.411209 4.908679 0.000000 9 H 2.164654 4.296919 2.493311 0.000000 10 H 1.084429 2.513253 4.306601 2.494196 0.000000 11 C 4.203867 4.668963 2.668804 4.514100 5.277176 12 H 4.901852 4.965513 3.747692 5.488558 5.958665 13 H 4.855117 5.607496 2.483682 4.696603 5.909076 14 C 3.658740 2.688186 4.664093 5.262062 4.507262 15 H 4.575644 3.767751 4.959257 5.947055 5.483240 16 H 4.021748 2.505364 5.604573 5.889201 4.681730 17 S 3.136467 3.630318 2.797096 3.526216 3.940093 18 O 4.402655 4.694310 3.116850 4.619622 5.296254 19 O 2.482538 2.297421 3.717617 3.738534 3.155263 11 12 13 14 15 11 C 0.000000 12 H 1.079602 0.000000 13 H 1.080033 1.800982 0.000000 14 C 2.975995 2.745499 4.056019 0.000000 15 H 2.746713 2.141749 3.774703 1.081563 0.000000 16 H 4.056560 3.774842 5.136574 1.080625 1.803822 17 S 3.635472 4.379898 4.032074 4.104144 4.681197 18 O 3.442031 4.061131 3.650491 4.450978 4.730238 19 O 4.086124 4.647568 4.776705 3.440102 4.266623 16 17 18 19 16 H 0.000000 17 S 4.738775 0.000000 18 O 5.195696 1.426301 0.000000 19 O 3.790883 1.471486 2.633778 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.903562 -1.390970 -0.537695 2 6 0 -1.418967 -0.003120 -0.391000 3 6 0 -0.776070 0.799938 0.682743 4 6 0 0.269384 0.095797 1.457278 5 6 0 0.215496 -1.284492 1.585002 6 6 0 -0.395611 -2.056332 0.575587 7 1 0 -1.195421 -1.939632 -1.435288 8 1 0 0.819770 0.696648 2.181916 9 1 0 0.744615 -1.786345 2.395674 10 1 0 -0.332714 -3.138703 0.598036 11 6 0 -1.116914 2.067312 0.960010 12 1 0 -1.879472 2.613107 0.425078 13 1 0 -0.647785 2.650706 1.738497 14 6 0 -2.403516 0.448187 -1.179998 15 1 0 -2.822818 1.441942 -1.099901 16 1 0 -2.858828 -0.141859 -1.962485 17 16 0 1.619630 0.123600 -0.436402 18 8 0 1.883719 1.511508 -0.632115 19 8 0 0.795922 -0.815430 -1.214218 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2950789 1.1017958 0.9366312 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5537156430 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\alternate diels alder exo guess TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001750 0.000012 -0.000305 Ang= -0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953568377474E-02 A.U. after 15 cycles NFock= 14 Conv=0.32D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000110 0.000009362 0.000040845 2 6 0.000013708 0.000015618 -0.000018060 3 6 -0.000023207 -0.000007005 -0.000003168 4 6 0.000000707 -0.000086167 0.000034155 5 6 0.000002818 0.000048999 0.000006091 6 6 -0.000006532 -0.000008914 -0.000046330 7 1 0.000006959 -0.000004396 -0.000004342 8 1 0.000001800 0.000001874 -0.000001451 9 1 0.000005830 0.000002361 0.000003808 10 1 0.000009128 0.000003430 0.000004224 11 6 0.000003956 -0.000003922 0.000004928 12 1 0.000001003 -0.000000656 0.000000326 13 1 -0.000001258 0.000000068 -0.000000152 14 6 0.000001821 -0.000002266 0.000002224 15 1 -0.000000050 -0.000001112 0.000000172 16 1 -0.000000405 0.000000342 0.000000589 17 16 0.000105435 0.000038081 -0.000017199 18 8 -0.000044991 0.000005396 -0.000041347 19 8 -0.000076833 -0.000011094 0.000034686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105435 RMS 0.000026692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000116227 RMS 0.000028726 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06704 0.00172 0.01002 0.01087 0.01341 Eigenvalues --- 0.01685 0.01816 0.01928 0.01986 0.02133 Eigenvalues --- 0.02397 0.02890 0.03952 0.04282 0.04453 Eigenvalues --- 0.04578 0.06681 0.07844 0.08121 0.08538 Eigenvalues --- 0.08595 0.10190 0.10442 0.10682 0.10803 Eigenvalues --- 0.10911 0.13739 0.14604 0.14870 0.15709 Eigenvalues --- 0.17941 0.19537 0.26022 0.26388 0.26847 Eigenvalues --- 0.26903 0.27275 0.27933 0.28002 0.28063 Eigenvalues --- 0.31010 0.36922 0.37404 0.39257 0.45765 Eigenvalues --- 0.50314 0.57399 0.61074 0.72661 0.75618 Eigenvalues --- 0.77253 Eigenvectors required to have negative eigenvalues: R4 D24 D32 D7 R19 1 0.76032 0.20371 -0.19458 0.18801 -0.18141 D33 D26 D1 D8 R11 1 -0.16680 0.16470 -0.16421 0.14658 0.14145 RFO step: Lambda0=5.392355433D-08 Lambda=-7.47490781D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00112995 RMS(Int)= 0.00000107 Iteration 2 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81137 0.00001 0.00000 -0.00004 -0.00004 2.81133 R2 2.63216 0.00002 0.00000 -0.00009 -0.00009 2.63208 R3 2.06308 -0.00001 0.00000 -0.00004 -0.00004 2.06303 R4 3.62373 -0.00003 0.00000 0.00059 0.00059 3.62432 R5 2.81001 -0.00002 0.00000 -0.00004 -0.00004 2.80997 R6 2.53219 0.00000 0.00000 0.00002 0.00002 2.53220 R7 2.79570 -0.00002 0.00000 -0.00004 -0.00004 2.79567 R8 2.53483 0.00000 0.00000 0.00000 0.00000 2.53483 R9 2.62149 0.00007 0.00000 -0.00003 -0.00003 2.62146 R10 2.06062 0.00000 0.00000 0.00001 0.00001 2.06063 R11 2.66452 0.00001 0.00000 0.00010 0.00010 2.66462 R12 2.06059 0.00000 0.00000 0.00001 0.00001 2.06060 R13 2.04927 0.00000 0.00000 0.00001 0.00001 2.04929 R14 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R15 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R16 2.04386 0.00000 0.00000 0.00000 0.00000 2.04385 R17 2.04208 0.00000 0.00000 -0.00001 -0.00001 2.04208 R18 2.69532 -0.00002 0.00000 0.00000 0.00000 2.69532 R19 2.78071 0.00004 0.00000 -0.00003 -0.00003 2.78068 A1 2.08650 0.00000 0.00000 -0.00009 -0.00009 2.08642 A2 2.04573 -0.00003 0.00000 0.00004 0.00004 2.04577 A3 1.63267 0.00003 0.00000 -0.00020 -0.00020 1.63247 A4 2.11129 0.00004 0.00000 0.00015 0.00015 2.11143 A5 1.67313 -0.00005 0.00000 0.00026 0.00026 1.67339 A6 1.66866 0.00002 0.00000 -0.00041 -0.00041 1.66825 A7 2.01000 0.00004 0.00000 0.00009 0.00009 2.01009 A8 2.10678 -0.00002 0.00000 -0.00005 -0.00005 2.10673 A9 2.16633 -0.00002 0.00000 -0.00004 -0.00004 2.16630 A10 2.01144 -0.00002 0.00000 -0.00003 -0.00003 2.01141 A11 2.15275 0.00001 0.00000 0.00003 0.00003 2.15278 A12 2.11887 0.00001 0.00000 0.00001 0.00001 2.11888 A13 2.08786 0.00000 0.00000 0.00012 0.00012 2.08798 A14 2.02899 0.00000 0.00000 0.00001 0.00001 2.02900 A15 2.10213 0.00000 0.00000 0.00003 0.00003 2.10216 A16 2.08931 0.00001 0.00000 0.00001 0.00001 2.08932 A17 2.10312 0.00000 0.00000 0.00003 0.00003 2.10314 A18 2.08358 -0.00001 0.00000 -0.00006 -0.00006 2.08352 A19 2.05868 -0.00003 0.00000 0.00001 0.00001 2.05869 A20 2.11120 0.00001 0.00000 0.00000 0.00000 2.11119 A21 2.10181 0.00001 0.00000 -0.00007 -0.00007 2.10174 A22 2.15882 0.00000 0.00000 0.00000 0.00000 2.15883 A23 2.15194 0.00000 0.00000 -0.00001 -0.00001 2.15193 A24 1.97238 0.00000 0.00000 0.00001 0.00001 1.97239 A25 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A26 2.15561 0.00000 0.00000 0.00000 0.00000 2.15562 A27 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A28 2.28113 0.00002 0.00000 0.00001 0.00001 2.28114 A29 2.09573 -0.00009 0.00000 0.00027 0.00027 2.09599 D1 0.51168 0.00000 0.00000 0.00046 0.00046 0.51214 D2 -2.61763 -0.00001 0.00000 0.00042 0.00042 -2.61721 D3 -2.92569 0.00002 0.00000 0.00085 0.00085 -2.92484 D4 0.22818 0.00001 0.00000 0.00081 0.00081 0.22899 D5 -1.21248 0.00005 0.00000 0.00028 0.00028 -1.21220 D6 1.94139 0.00004 0.00000 0.00025 0.00025 1.94164 D7 -0.53194 0.00000 0.00000 -0.00004 -0.00004 -0.53197 D8 2.77139 0.00001 0.00000 0.00041 0.00041 2.77179 D9 2.91678 0.00000 0.00000 -0.00042 -0.00042 2.91636 D10 -0.06308 0.00001 0.00000 0.00002 0.00002 -0.06306 D11 1.16889 0.00000 0.00000 -0.00013 -0.00013 1.16876 D12 -1.81097 0.00001 0.00000 0.00031 0.00031 -1.81066 D13 0.97526 0.00009 0.00000 0.00234 0.00234 0.97760 D14 -1.12267 0.00010 0.00000 0.00242 0.00242 -1.12024 D15 3.03132 0.00007 0.00000 0.00230 0.00230 3.03362 D16 -0.01231 0.00002 0.00000 -0.00076 -0.00076 -0.01307 D17 -3.13757 0.00000 0.00000 -0.00095 -0.00095 -3.13852 D18 3.11654 0.00002 0.00000 -0.00073 -0.00073 3.11581 D19 -0.00873 0.00001 0.00000 -0.00091 -0.00091 -0.00964 D20 3.12215 0.00000 0.00000 -0.00005 -0.00005 3.12211 D21 -0.02157 0.00000 0.00000 -0.00002 -0.00002 -0.02158 D22 -0.00602 0.00000 0.00000 -0.00009 -0.00009 -0.00610 D23 3.13345 0.00000 0.00000 -0.00005 -0.00005 3.13339 D24 -0.47692 -0.00001 0.00000 0.00073 0.00073 -0.47620 D25 3.04000 -0.00001 0.00000 0.00026 0.00026 3.04026 D26 2.64869 0.00001 0.00000 0.00091 0.00091 2.64960 D27 -0.11757 0.00001 0.00000 0.00044 0.00044 -0.11713 D28 -0.00761 0.00001 0.00000 0.00006 0.00006 -0.00755 D29 -3.13889 0.00001 0.00000 0.00010 0.00010 -3.13879 D30 -3.13191 -0.00001 0.00000 -0.00014 -0.00014 -3.13204 D31 0.02000 -0.00001 0.00000 -0.00009 -0.00009 0.01991 D32 0.49186 0.00000 0.00000 -0.00033 -0.00033 0.49153 D33 -2.77899 0.00000 0.00000 -0.00053 -0.00053 -2.77953 D34 -3.04098 0.00000 0.00000 0.00015 0.00015 -3.04083 D35 -0.02865 0.00000 0.00000 -0.00005 -0.00005 -0.02870 D36 0.02241 0.00002 0.00000 0.00001 0.00001 0.02242 D37 3.00318 0.00001 0.00000 -0.00042 -0.00042 3.00275 D38 -2.99137 0.00001 0.00000 0.00021 0.00021 -2.99117 D39 -0.01060 0.00000 0.00000 -0.00023 -0.00023 -0.01083 D40 -1.84518 0.00012 0.00000 0.00116 0.00116 -1.84403 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.007145 0.001800 NO RMS Displacement 0.001130 0.001200 YES Predicted change in Energy=-3.467837D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.981713 1.332535 0.556814 2 6 0 -1.414073 -0.082319 0.400345 3 6 0 -0.730736 -0.836187 -0.684006 4 6 0 0.265440 -0.063833 -1.458434 5 6 0 0.128241 1.311800 -1.573232 6 6 0 -0.521574 2.036814 -0.553255 7 1 0 -1.299845 1.854689 1.461236 8 1 0 0.846307 -0.624276 -2.191618 9 1 0 0.621376 1.851584 -2.382228 10 1 0 -0.523325 3.121173 -0.566045 11 6 0 -0.996139 -2.119532 -0.970144 12 1 0 -1.720919 -2.714815 -0.435476 13 1 0 -0.497533 -2.667082 -1.756311 14 6 0 -2.365194 -0.598537 1.190562 15 1 0 -2.724860 -1.614842 1.103744 16 1 0 -2.850285 -0.043604 1.980801 17 16 0 1.628347 -0.025460 0.426426 18 8 0 1.976077 -1.397194 0.604668 19 8 0 0.753485 0.853398 1.218545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487692 0.000000 3 C 2.511170 1.486971 0.000000 4 C 2.750720 2.505228 1.479404 0.000000 5 C 2.401983 2.866584 2.478388 1.387216 0.000000 6 C 1.392835 2.489303 2.883570 2.418979 1.410056 7 H 1.091711 2.211456 3.488088 3.828227 3.397375 8 H 3.837270 3.481567 2.192000 1.090441 2.155553 9 H 3.387812 3.952941 3.454891 2.156133 1.090423 10 H 2.161055 3.462615 3.964547 3.400408 2.170898 11 C 3.774729 2.490612 1.341376 2.460875 3.660872 12 H 4.232269 2.778990 2.138100 3.466954 4.574659 13 H 4.645634 3.488870 2.134572 2.729060 4.031949 14 C 2.458596 1.339983 2.498386 3.771382 4.183917 15 H 3.467669 2.135781 2.789066 4.232291 4.885859 16 H 2.722694 2.135895 3.495980 4.640743 4.831137 17 S 2.945091 3.043063 2.730496 2.326303 2.834998 18 O 4.025200 3.641945 3.049959 2.993413 3.936546 19 O 1.917908 2.498665 2.945727 2.871536 2.897427 6 7 8 9 10 6 C 0.000000 7 H 2.167268 0.000000 8 H 3.411265 4.908623 0.000000 9 H 2.164668 4.296896 2.493353 0.000000 10 H 1.084437 2.513332 4.306596 2.494136 0.000000 11 C 4.204072 4.668863 2.668782 4.514432 5.277485 12 H 4.902068 4.965398 3.747671 5.488915 5.959030 13 H 4.855364 5.607381 2.483638 4.697028 5.909425 14 C 3.658539 2.688224 4.664069 5.261893 4.507149 15 H 4.575446 3.767773 4.959221 5.946882 5.483138 16 H 4.021501 2.505459 5.604557 5.888989 4.681558 17 S 3.136065 3.630440 2.797199 3.525028 3.939034 18 O 4.401302 4.694691 3.113358 4.616419 5.294641 19 O 2.483047 2.297313 3.717708 3.738903 3.155600 11 12 13 14 15 11 C 0.000000 12 H 1.079601 0.000000 13 H 1.080035 1.800988 0.000000 14 C 2.975969 2.745491 4.055995 0.000000 15 H 2.746671 2.141736 3.774667 1.081561 0.000000 16 H 4.056528 3.774815 5.136544 1.080622 1.803816 17 S 3.636409 4.380991 4.032601 4.106177 4.683514 18 O 3.440330 4.060271 3.647682 4.452837 4.732363 19 O 4.085322 4.646569 4.775834 3.440211 4.266646 16 17 18 19 16 H 0.000000 17 S 4.740734 0.000000 18 O 5.198050 1.426304 0.000000 19 O 3.791148 1.471471 2.633770 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.903515 -1.391992 -0.535544 2 6 0 -1.419852 -0.004399 -0.389903 3 6 0 -0.776211 0.800645 0.681878 4 6 0 0.270191 0.098112 1.456556 5 6 0 0.217481 -1.282049 1.585965 6 6 0 -0.394016 -2.055597 0.578021 7 1 0 -1.195477 -1.941772 -1.432391 8 1 0 0.820919 0.700262 2.179864 9 1 0 0.747903 -1.782579 2.396610 10 1 0 -0.329890 -3.137880 0.601552 11 6 0 -1.117048 2.068434 0.957250 12 1 0 -1.880200 2.613151 0.422067 13 1 0 -0.647289 2.653278 1.734270 14 6 0 -2.405849 0.445050 -1.178167 15 1 0 -2.825918 1.438534 -1.098764 16 1 0 -2.861700 -0.146386 -1.959286 17 16 0 1.620167 0.122946 -0.437812 18 8 0 1.882824 1.511319 -0.632171 19 8 0 0.794913 -0.815440 -1.214737 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955692 1.1016045 0.9363918 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5556810496 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\alternate diels alder exo guess TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000570 -0.000322 -0.000219 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953543711330E-02 A.U. after 12 cycles NFock= 11 Conv=0.78D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025566 -0.000006441 -0.000002208 2 6 0.000003958 -0.000003427 0.000006875 3 6 0.000003906 0.000006343 0.000002739 4 6 -0.000000508 0.000001682 -0.000012075 5 6 -0.000005115 0.000018753 0.000005109 6 6 0.000020603 -0.000000596 -0.000009647 7 1 -0.000003675 0.000005307 -0.000002867 8 1 -0.000001361 -0.000001293 -0.000001272 9 1 -0.000000730 0.000000798 -0.000000613 10 1 -0.000001227 0.000000152 -0.000002779 11 6 0.000001630 -0.000000551 0.000000927 12 1 -0.000000029 -0.000000102 0.000000105 13 1 0.000000702 -0.000000145 0.000000254 14 6 0.000000933 -0.000000582 0.000000507 15 1 0.000000142 0.000000010 0.000000245 16 1 0.000000250 -0.000000190 0.000000136 17 16 -0.000027483 -0.000023162 -0.000032277 18 8 0.000021512 -0.000006802 0.000017285 19 8 0.000012057 0.000010247 0.000029557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032277 RMS 0.000010468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050434 RMS 0.000009728 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06393 -0.00144 0.00892 0.01076 0.01305 Eigenvalues --- 0.01678 0.01809 0.01925 0.01986 0.02134 Eigenvalues --- 0.02452 0.02888 0.04070 0.04414 0.04567 Eigenvalues --- 0.05025 0.06685 0.07846 0.08338 0.08540 Eigenvalues --- 0.08595 0.10201 0.10443 0.10683 0.10804 Eigenvalues --- 0.10912 0.13743 0.14621 0.14871 0.15718 Eigenvalues --- 0.17943 0.19979 0.26024 0.26392 0.26847 Eigenvalues --- 0.26903 0.27275 0.27933 0.28010 0.28067 Eigenvalues --- 0.31233 0.36943 0.37403 0.39276 0.45770 Eigenvalues --- 0.50310 0.57413 0.61172 0.72634 0.75617 Eigenvalues --- 0.77250 Eigenvectors required to have negative eigenvalues: R4 D24 D32 D7 R19 1 0.76679 0.20181 -0.19252 0.18699 -0.17714 D26 D1 D33 D8 R11 1 0.16440 -0.16303 -0.16298 0.14298 0.13906 RFO step: Lambda0=3.079468597D-09 Lambda=-1.44092370D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15245070 RMS(Int)= 0.00903171 Iteration 2 RMS(Cart)= 0.01645710 RMS(Int)= 0.00116911 Iteration 3 RMS(Cart)= 0.00014736 RMS(Int)= 0.00116641 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00116641 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81133 -0.00001 0.00000 0.00092 0.00021 2.81154 R2 2.63208 0.00002 0.00000 0.00441 0.00480 2.63688 R3 2.06303 0.00000 0.00000 -0.00015 -0.00015 2.06289 R4 3.62432 0.00002 0.00000 -0.03562 -0.03562 3.58871 R5 2.80997 0.00001 0.00000 0.00182 0.00057 2.81054 R6 2.53220 0.00000 0.00000 -0.00176 -0.00176 2.53044 R7 2.79567 0.00001 0.00000 0.00240 0.00206 2.79773 R8 2.53483 0.00000 0.00000 0.00078 0.00078 2.53561 R9 2.62146 0.00000 0.00000 0.00227 0.00308 2.62454 R10 2.06063 0.00000 0.00000 0.00039 0.00039 2.06102 R11 2.66462 -0.00002 0.00000 -0.00635 -0.00511 2.65951 R12 2.06060 0.00000 0.00000 0.00034 0.00034 2.06094 R13 2.04929 0.00000 0.00000 -0.00012 -0.00012 2.04917 R14 2.04015 0.00000 0.00000 0.00024 0.00024 2.04039 R15 2.04097 0.00000 0.00000 0.00063 0.00063 2.04160 R16 2.04385 0.00000 0.00000 -0.00061 -0.00061 2.04324 R17 2.04208 0.00000 0.00000 -0.00027 -0.00027 2.04181 R18 2.69532 0.00001 0.00000 -0.00071 -0.00071 2.69462 R19 2.78068 0.00002 0.00000 0.00492 0.00492 2.78559 A1 2.08642 0.00000 0.00000 -0.02168 -0.02448 2.06193 A2 2.04577 0.00001 0.00000 0.01525 0.01634 2.06211 A3 1.63247 -0.00002 0.00000 0.00859 0.00907 1.64154 A4 2.11143 -0.00001 0.00000 -0.00300 -0.00182 2.10961 A5 1.67339 0.00002 0.00000 0.04574 0.04607 1.71946 A6 1.66825 0.00000 0.00000 -0.02364 -0.02380 1.64445 A7 2.01009 -0.00001 0.00000 -0.00641 -0.01206 1.99803 A8 2.10673 0.00001 0.00000 0.00178 0.00429 2.11102 A9 2.16630 0.00001 0.00000 0.00421 0.00671 2.17301 A10 2.01141 0.00001 0.00000 0.00281 -0.00243 2.00898 A11 2.15278 0.00000 0.00000 -0.00415 -0.00166 2.15112 A12 2.11888 -0.00001 0.00000 0.00169 0.00418 2.12306 A13 2.08798 0.00000 0.00000 0.01428 0.01156 2.09954 A14 2.02900 0.00000 0.00000 -0.00349 -0.00219 2.02681 A15 2.10216 0.00000 0.00000 -0.00357 -0.00241 2.09975 A16 2.08932 -0.00001 0.00000 0.00038 -0.00058 2.08874 A17 2.10314 0.00000 0.00000 -0.00234 -0.00187 2.10127 A18 2.08352 0.00000 0.00000 0.00177 0.00230 2.08582 A19 2.05869 0.00001 0.00000 0.00021 -0.00116 2.05752 A20 2.11119 0.00000 0.00000 -0.00009 0.00058 2.11177 A21 2.10174 -0.00001 0.00000 0.00006 0.00079 2.10253 A22 2.15883 0.00000 0.00000 0.00001 0.00001 2.15884 A23 2.15193 0.00000 0.00000 0.00037 0.00036 2.15230 A24 1.97239 0.00000 0.00000 -0.00041 -0.00041 1.97198 A25 2.15400 0.00000 0.00000 0.00062 0.00062 2.15462 A26 2.15562 0.00000 0.00000 -0.00017 -0.00017 2.15545 A27 1.97357 0.00000 0.00000 -0.00045 -0.00046 1.97311 A28 2.28114 -0.00001 0.00000 0.00729 0.00729 2.28842 A29 2.09599 0.00000 0.00000 0.00345 0.00345 2.09945 D1 0.51214 0.00000 0.00000 0.16086 0.16034 0.67248 D2 -2.61721 0.00000 0.00000 0.19720 0.19680 -2.42041 D3 -2.92484 0.00000 0.00000 0.12625 0.12606 -2.79878 D4 0.22899 0.00000 0.00000 0.16260 0.16252 0.39151 D5 -1.21220 -0.00001 0.00000 0.10609 0.10610 -1.10610 D6 1.94164 -0.00001 0.00000 0.14243 0.14256 2.08420 D7 -0.53197 0.00001 0.00000 -0.03499 -0.03404 -0.56602 D8 2.77179 0.00000 0.00000 -0.03624 -0.03558 2.73621 D9 2.91636 0.00000 0.00000 -0.00202 -0.00178 2.91459 D10 -0.06306 0.00000 0.00000 -0.00327 -0.00331 -0.06637 D11 1.16876 -0.00001 0.00000 -0.00210 -0.00212 1.16664 D12 -1.81066 -0.00001 0.00000 -0.00335 -0.00365 -1.81431 D13 0.97760 -0.00002 0.00000 0.11248 0.11153 1.08913 D14 -1.12024 -0.00003 0.00000 0.12712 0.12798 -0.99226 D15 3.03362 -0.00002 0.00000 0.12628 0.12637 -3.12320 D16 -0.01307 -0.00001 0.00000 -0.20641 -0.20609 -0.21916 D17 -3.13852 0.00000 0.00000 -0.23059 -0.23033 2.91434 D18 3.11581 -0.00001 0.00000 -0.24418 -0.24406 2.87175 D19 -0.00964 0.00000 0.00000 -0.26836 -0.26830 -0.27794 D20 3.12211 0.00000 0.00000 -0.03728 -0.03758 3.08453 D21 -0.02158 0.00000 0.00000 -0.03465 -0.03495 -0.05653 D22 -0.00610 0.00000 0.00000 0.00253 0.00283 -0.00327 D23 3.13339 0.00000 0.00000 0.00516 0.00546 3.13885 D24 -0.47620 0.00001 0.00000 0.14484 0.14496 -0.33124 D25 3.04026 0.00000 0.00000 0.12557 0.12542 -3.11750 D26 2.64960 0.00000 0.00000 0.16845 0.16871 2.81831 D27 -0.11713 0.00000 0.00000 0.14917 0.14917 0.03204 D28 -0.00755 0.00000 0.00000 0.00157 0.00162 -0.00594 D29 -3.13879 0.00000 0.00000 0.00511 0.00515 -3.13364 D30 -3.13204 0.00000 0.00000 -0.02405 -0.02409 3.12705 D31 0.01991 0.00000 0.00000 -0.02052 -0.02056 -0.00065 D32 0.49153 0.00000 0.00000 -0.01728 -0.01796 0.47357 D33 -2.77953 0.00000 0.00000 -0.01879 -0.01914 -2.79866 D34 -3.04083 0.00000 0.00000 0.00306 0.00262 -3.03821 D35 -0.02870 0.00000 0.00000 0.00154 0.00144 -0.02726 D36 0.02242 -0.00001 0.00000 -0.03558 -0.03558 -0.01316 D37 3.00275 0.00000 0.00000 -0.03436 -0.03407 2.96868 D38 -2.99117 -0.00001 0.00000 -0.03378 -0.03411 -3.02528 D39 -0.01083 0.00000 0.00000 -0.03255 -0.03260 -0.04344 D40 -1.84403 -0.00005 0.00000 -0.21801 -0.21801 -2.06204 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.456479 0.001800 NO RMS Displacement 0.162780 0.001200 NO Predicted change in Energy=-4.092441D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.922071 1.303191 0.624250 2 6 0 -1.446253 -0.070633 0.397556 3 6 0 -0.722620 -0.841525 -0.648421 4 6 0 0.196759 -0.045174 -1.492478 5 6 0 0.062296 1.335219 -1.565446 6 6 0 -0.501632 2.038453 -0.484665 7 1 0 -1.167868 1.799487 1.564959 8 1 0 0.718612 -0.589731 -2.280284 9 1 0 0.498932 1.888934 -2.397407 10 1 0 -0.468178 3.121938 -0.456260 11 6 0 -0.871606 -2.163502 -0.823274 12 1 0 -1.522181 -2.778022 -0.219177 13 1 0 -0.341177 -2.725764 -1.578059 14 6 0 -2.521112 -0.515776 1.060569 15 1 0 -2.966418 -1.486309 0.890752 16 1 0 -3.033132 0.057619 1.819836 17 16 0 1.654772 -0.064610 0.320710 18 8 0 2.169325 -1.391052 0.415895 19 8 0 0.776629 0.701566 1.223334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487801 0.000000 3 C 2.501855 1.487275 0.000000 4 C 2.747801 2.504470 1.480495 0.000000 5 C 2.400994 2.847019 2.489024 1.388845 0.000000 6 C 1.395374 2.473634 2.893082 2.417631 1.407352 7 H 1.091632 2.222089 3.474513 3.822683 3.395333 8 H 3.835532 3.482374 2.191694 1.090646 2.155731 9 H 3.390097 3.928800 3.465046 2.156613 1.090601 10 H 2.163645 3.446468 3.976267 3.398013 2.168885 11 C 3.757105 2.490130 1.341788 2.465066 3.696490 12 H 4.210440 2.777783 2.138591 3.470520 4.608878 13 H 4.628183 3.489121 2.135435 2.735372 4.080996 14 C 2.460884 1.339052 2.502266 3.758503 4.122637 15 H 3.468673 2.135013 2.796325 4.214540 4.813215 16 H 2.727170 2.134833 3.498460 4.627547 4.761730 17 S 2.933110 3.101983 2.682313 2.326764 2.837796 18 O 4.105982 3.849188 3.130191 3.056843 3.974649 19 O 1.899061 2.493873 2.851726 2.875675 2.947725 6 7 8 9 10 6 C 0.000000 7 H 2.168394 0.000000 8 H 3.408899 4.904392 0.000000 9 H 2.163809 4.299602 2.491135 0.000000 10 H 1.084374 2.514711 4.302559 2.494725 0.000000 11 C 4.231780 4.636455 2.669911 4.558345 5.313505 12 H 4.930561 4.925674 3.749391 5.532636 5.998055 13 H 4.890707 5.571344 2.485741 4.761570 5.955685 14 C 3.604182 2.728758 4.654308 5.182750 4.443902 15 H 4.515627 3.806020 4.943558 5.849180 5.412170 16 H 3.955113 2.564815 5.595143 5.797787 4.598875 17 S 3.117944 3.604207 2.813773 3.541252 3.907005 18 O 4.439203 4.757809 3.164817 4.632838 5.299449 19 O 2.517633 2.259027 3.734455 3.820566 3.198247 11 12 13 14 15 11 C 0.000000 12 H 1.079729 0.000000 13 H 1.080367 1.801128 0.000000 14 C 2.997455 2.784488 4.074129 0.000000 15 H 2.790110 2.233000 3.810928 1.081235 0.000000 16 H 4.073279 3.805444 5.151653 1.080478 1.803153 17 S 3.478022 4.212732 3.830258 4.264850 4.868426 18 O 3.373349 3.994273 3.472741 4.814760 5.158529 19 O 3.887660 4.412810 4.565510 3.519021 4.348311 16 17 18 19 16 H 0.000000 17 S 4.923287 0.000000 18 O 5.579897 1.425929 0.000000 19 O 3.909573 1.474073 2.640191 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.114329 -1.206670 -0.573928 2 6 0 -1.467349 0.219869 -0.341727 3 6 0 -0.604765 0.914467 0.650982 4 6 0 0.264619 0.027777 1.457094 5 6 0 -0.019938 -1.327725 1.559713 6 6 0 -0.718399 -1.973527 0.522538 7 1 0 -1.466137 -1.681455 -1.491790 8 1 0 0.887253 0.517727 2.206617 9 1 0 0.397120 -1.918847 2.375831 10 1 0 -0.808601 -3.054071 0.510046 11 6 0 -0.594252 2.246513 0.812032 12 1 0 -1.204092 2.924560 0.233964 13 1 0 0.037053 2.752749 1.527835 14 6 0 -2.520436 0.777049 -0.952969 15 1 0 -2.843697 1.793406 -0.775231 16 1 0 -3.134976 0.257624 -1.674058 17 16 0 1.612798 -0.136241 -0.432176 18 8 0 2.267149 1.122425 -0.576599 19 8 0 0.605401 -0.807220 -1.273501 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3545721 1.0745104 0.9052635 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.1324850926 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\alternate diels alder exo guess TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996117 -0.003881 -0.011906 0.087145 Ang= -10.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.105556664037E-01 A.U. after 18 cycles NFock= 17 Conv=0.25D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011887 0.000567527 0.000642583 2 6 -0.000536564 -0.000688669 -0.000287132 3 6 -0.000191571 -0.000361183 -0.001218562 4 6 -0.000283856 -0.000571569 0.000797026 5 6 0.000605150 -0.001931700 -0.000690453 6 6 0.001050971 0.000708907 0.001668213 7 1 -0.000918705 -0.000711055 0.000096736 8 1 0.000085344 0.000210788 0.000292267 9 1 -0.000019718 -0.000097700 0.000051230 10 1 -0.000229319 -0.000083483 0.000036918 11 6 -0.000613229 0.000471505 -0.000055830 12 1 -0.000042621 0.000130372 -0.000061554 13 1 -0.000092204 0.000009306 -0.000025251 14 6 0.000820171 -0.000477244 0.000232435 15 1 0.000139764 -0.000030497 -0.000001737 16 1 -0.000025630 0.000064464 -0.000045785 17 16 0.002272227 -0.000719250 0.002794011 18 8 -0.002200407 0.001195342 -0.001501240 19 8 0.000192084 0.002314141 -0.002723874 ------------------------------------------------------------------- Cartesian Forces: Max 0.002794011 RMS 0.000948187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004226275 RMS 0.000890984 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06389 0.00207 0.00999 0.01097 0.01319 Eigenvalues --- 0.01678 0.01809 0.01925 0.01988 0.02131 Eigenvalues --- 0.02452 0.02888 0.04073 0.04414 0.04568 Eigenvalues --- 0.05047 0.06687 0.07833 0.08364 0.08541 Eigenvalues --- 0.08595 0.10203 0.10452 0.10683 0.10805 Eigenvalues --- 0.10918 0.13712 0.14604 0.14847 0.15673 Eigenvalues --- 0.17921 0.20105 0.26013 0.26397 0.26847 Eigenvalues --- 0.26902 0.27260 0.27933 0.28011 0.28068 Eigenvalues --- 0.31245 0.36943 0.37390 0.39217 0.45764 Eigenvalues --- 0.50309 0.57369 0.61206 0.72634 0.75606 Eigenvalues --- 0.77262 Eigenvectors required to have negative eigenvalues: R4 D24 D32 D7 R19 1 0.76739 0.19755 -0.19403 0.18559 -0.17730 D1 D33 D26 D8 R11 1 -0.16711 -0.16427 0.15960 0.14161 0.13954 RFO step: Lambda0=9.091305453D-06 Lambda=-1.56622720D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09554946 RMS(Int)= 0.00250586 Iteration 2 RMS(Cart)= 0.00368844 RMS(Int)= 0.00041904 Iteration 3 RMS(Cart)= 0.00000694 RMS(Int)= 0.00041902 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041902 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81154 0.00142 0.00000 0.00131 0.00100 2.81253 R2 2.63688 -0.00079 0.00000 -0.00394 -0.00385 2.63302 R3 2.06289 -0.00003 0.00000 -0.00011 -0.00011 2.06277 R4 3.58871 -0.00110 0.00000 0.02547 0.02547 3.61417 R5 2.81054 -0.00038 0.00000 -0.00003 -0.00048 2.81006 R6 2.53044 -0.00051 0.00000 0.00095 0.00095 2.53139 R7 2.79773 -0.00108 0.00000 -0.00266 -0.00273 2.79500 R8 2.53561 -0.00050 0.00000 -0.00058 -0.00058 2.53503 R9 2.62454 -0.00023 0.00000 -0.00355 -0.00320 2.62133 R10 2.06102 -0.00028 0.00000 -0.00049 -0.00049 2.06053 R11 2.65951 0.00188 0.00000 0.00461 0.00506 2.66457 R12 2.06094 -0.00010 0.00000 -0.00022 -0.00022 2.06072 R13 2.04917 -0.00009 0.00000 -0.00033 -0.00033 2.04884 R14 2.04039 -0.00008 0.00000 -0.00021 -0.00021 2.04019 R15 2.04160 -0.00003 0.00000 -0.00041 -0.00041 2.04119 R16 2.04324 -0.00003 0.00000 0.00044 0.00044 2.04368 R17 2.04181 0.00001 0.00000 0.00016 0.00016 2.04197 R18 2.69462 -0.00201 0.00000 -0.00074 -0.00074 2.69388 R19 2.78559 -0.00100 0.00000 -0.00440 -0.00440 2.78119 A1 2.06193 -0.00028 0.00000 0.01726 0.01617 2.07811 A2 2.06211 -0.00090 0.00000 -0.01482 -0.01446 2.04765 A3 1.64154 0.00217 0.00000 0.00499 0.00532 1.64685 A4 2.10961 0.00125 0.00000 0.00422 0.00472 2.11433 A5 1.71946 -0.00282 0.00000 -0.04414 -0.04399 1.67546 A6 1.64445 0.00046 0.00000 0.01909 0.01910 1.66356 A7 1.99803 0.00096 0.00000 0.01293 0.01089 2.00892 A8 2.11102 -0.00001 0.00000 -0.00489 -0.00395 2.10707 A9 2.17301 -0.00094 0.00000 -0.00721 -0.00627 2.16674 A10 2.00898 -0.00023 0.00000 0.00415 0.00237 2.01135 A11 2.15112 -0.00047 0.00000 -0.00145 -0.00058 2.15054 A12 2.12306 0.00069 0.00000 -0.00263 -0.00176 2.12129 A13 2.09954 -0.00007 0.00000 -0.00353 -0.00435 2.09520 A14 2.02681 0.00017 0.00000 0.00100 0.00141 2.02822 A15 2.09975 -0.00014 0.00000 0.00020 0.00059 2.10035 A16 2.08874 0.00088 0.00000 0.00314 0.00281 2.09155 A17 2.10127 -0.00043 0.00000 0.00042 0.00058 2.10185 A18 2.08582 -0.00039 0.00000 -0.00317 -0.00299 2.08283 A19 2.05752 -0.00090 0.00000 0.00086 0.00028 2.05781 A20 2.11177 0.00023 0.00000 0.00005 0.00034 2.11211 A21 2.10253 0.00070 0.00000 -0.00056 -0.00026 2.10227 A22 2.15884 -0.00013 0.00000 -0.00024 -0.00024 2.15860 A23 2.15230 0.00009 0.00000 -0.00014 -0.00014 2.15215 A24 1.97198 0.00004 0.00000 0.00041 0.00041 1.97239 A25 2.15462 -0.00012 0.00000 -0.00079 -0.00079 2.15384 A26 2.15545 0.00002 0.00000 0.00037 0.00037 2.15582 A27 1.97311 0.00010 0.00000 0.00042 0.00042 1.97353 A28 2.28842 0.00110 0.00000 -0.00104 -0.00104 2.28739 A29 2.09945 -0.00111 0.00000 0.00013 0.00013 2.09958 D1 0.67248 -0.00074 0.00000 -0.09993 -0.10008 0.57240 D2 -2.42041 -0.00075 0.00000 -0.11766 -0.11779 -2.53821 D3 -2.79878 -0.00026 0.00000 -0.07772 -0.07780 -2.87658 D4 0.39151 -0.00027 0.00000 -0.09545 -0.09551 0.29600 D5 -1.10610 0.00133 0.00000 -0.05521 -0.05525 -1.16135 D6 2.08420 0.00132 0.00000 -0.07293 -0.07297 2.01123 D7 -0.56602 0.00030 0.00000 0.02695 0.02729 -0.53873 D8 2.73621 0.00006 0.00000 0.02452 0.02479 2.76101 D9 2.91459 0.00025 0.00000 0.00774 0.00777 2.92235 D10 -0.06637 0.00000 0.00000 0.00532 0.00527 -0.06110 D11 1.16664 0.00116 0.00000 0.01185 0.01176 1.17840 D12 -1.81431 0.00091 0.00000 0.00942 0.00926 -1.80506 D13 1.08913 0.00061 0.00000 -0.08931 -0.08979 0.99935 D14 -0.99226 0.00090 0.00000 -0.10076 -0.10039 -1.09265 D15 -3.12320 0.00001 0.00000 -0.10136 -0.10125 3.05874 D16 -0.21916 0.00112 0.00000 0.11986 0.11990 -0.09926 D17 2.91434 0.00084 0.00000 0.13082 0.13090 3.04524 D18 2.87175 0.00116 0.00000 0.13840 0.13840 3.01015 D19 -0.27794 0.00088 0.00000 0.14936 0.14940 -0.12854 D20 3.08453 0.00011 0.00000 0.02079 0.02065 3.10518 D21 -0.05653 0.00010 0.00000 0.01864 0.01851 -0.03802 D22 -0.00327 0.00005 0.00000 0.00062 0.00076 -0.00251 D23 3.13885 0.00003 0.00000 -0.00152 -0.00138 3.13748 D24 -0.33124 -0.00055 0.00000 -0.07750 -0.07735 -0.40859 D25 -3.11750 -0.00039 0.00000 -0.07061 -0.07058 3.09510 D26 2.81831 -0.00027 0.00000 -0.08827 -0.08815 2.73015 D27 0.03204 -0.00010 0.00000 -0.08138 -0.08138 -0.04934 D28 -0.00594 0.00023 0.00000 0.00052 0.00051 -0.00542 D29 -3.13364 0.00008 0.00000 -0.00226 -0.00226 -3.13590 D30 3.12705 -0.00007 0.00000 0.01220 0.01220 3.13925 D31 -0.00065 -0.00023 0.00000 0.00943 0.00943 0.00878 D32 0.47357 -0.00018 0.00000 0.00372 0.00354 0.47711 D33 -2.79866 0.00034 0.00000 0.00699 0.00687 -2.79180 D34 -3.03821 -0.00029 0.00000 -0.00333 -0.00341 -3.04162 D35 -0.02726 0.00023 0.00000 -0.00007 -0.00008 -0.02734 D36 -0.01316 0.00068 0.00000 0.02085 0.02082 0.00765 D37 2.96868 0.00088 0.00000 0.02332 0.02336 2.99204 D38 -3.02528 0.00017 0.00000 0.01735 0.01726 -3.00802 D39 -0.04344 0.00037 0.00000 0.01982 0.01980 -0.02364 D40 -2.06204 0.00423 0.00000 0.18258 0.18258 -1.87946 Item Value Threshold Converged? Maximum Force 0.004226 0.000450 NO RMS Force 0.000891 0.000300 NO Maximum Displacement 0.266897 0.001800 NO RMS Displacement 0.095685 0.001200 NO Predicted change in Energy=-9.472853D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.957887 1.322299 0.586385 2 6 0 -1.425842 -0.078084 0.399122 3 6 0 -0.726829 -0.839154 -0.670171 4 6 0 0.235427 -0.056182 -1.475531 5 6 0 0.104842 1.321745 -1.567455 6 6 0 -0.508785 2.039668 -0.520446 7 1 0 -1.252357 1.830111 1.506681 8 1 0 0.789993 -0.608750 -2.234524 9 1 0 0.576572 1.867875 -2.384996 10 1 0 -0.493688 3.123750 -0.514950 11 6 0 -0.942262 -2.142130 -0.905570 12 1 0 -1.634138 -2.746557 -0.338510 13 1 0 -0.431649 -2.697615 -1.678508 14 6 0 -2.432161 -0.567675 1.135352 15 1 0 -2.828132 -1.566601 1.013181 16 1 0 -2.930688 -0.006630 1.912728 17 16 0 1.646179 -0.034323 0.380886 18 8 0 2.028090 -1.401009 0.516821 19 8 0 0.776395 0.813572 1.211895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488328 0.000000 3 C 2.510816 1.487022 0.000000 4 C 2.752400 2.504919 1.479050 0.000000 5 C 2.401754 2.858310 2.483199 1.387150 0.000000 6 C 1.393336 2.484245 2.890947 2.420460 1.410029 7 H 1.091572 2.213141 3.484227 3.829516 3.398638 8 H 3.839475 3.482474 2.191127 1.090388 2.154350 9 H 3.388410 3.943061 3.459405 2.155342 1.090486 10 H 2.161862 3.457771 3.972790 3.400925 2.170997 11 C 3.772060 2.489248 1.341480 2.462313 3.678715 12 H 4.227095 2.776371 2.138082 3.467882 4.591888 13 H 4.643961 3.488110 2.134889 2.731915 4.056526 14 C 2.459034 1.339556 2.498353 3.767540 4.160703 15 H 3.467811 2.135221 2.788965 4.226163 4.858452 16 H 2.723450 2.135572 3.495920 4.637568 4.805277 17 S 2.943436 3.072387 2.717285 2.331733 2.830313 18 O 4.041943 3.700490 3.051919 2.998610 3.931472 19 O 1.912538 2.511075 2.921191 2.876000 2.904137 6 7 8 9 10 6 C 0.000000 7 H 2.169345 0.000000 8 H 3.411599 4.910790 0.000000 9 H 2.164269 4.300181 2.490354 0.000000 10 H 1.084201 2.517156 4.305384 2.493943 0.000000 11 C 4.221807 4.657661 2.667973 4.536044 5.299367 12 H 4.920108 4.949381 3.747199 5.510746 5.982663 13 H 4.877387 5.596364 2.482925 4.728565 5.936835 14 C 3.638582 2.698000 4.662620 5.232325 4.484172 15 H 4.553741 3.776806 4.955391 5.910604 5.457491 16 H 3.996659 2.520969 5.604080 5.855345 4.651007 17 S 3.123733 3.625608 2.811297 3.523140 3.918543 18 O 4.398853 4.709701 3.119368 4.605762 5.281795 19 O 2.481130 2.288250 3.728404 3.753546 3.151513 11 12 13 14 15 11 C 0.000000 12 H 1.079621 0.000000 13 H 1.080150 1.801103 0.000000 14 C 2.977258 2.748933 4.056661 0.000000 15 H 2.751244 2.155223 3.777237 1.081467 0.000000 16 H 4.056723 3.775753 5.136494 1.080562 1.803666 17 S 3.577407 4.316737 3.956210 4.181691 4.771491 18 O 3.375714 3.994246 3.542735 4.579395 4.884330 19 O 4.021643 4.570442 4.705553 3.494072 4.324040 16 17 18 19 16 H 0.000000 17 S 4.826491 0.000000 18 O 5.336884 1.425540 0.000000 19 O 3.860876 1.471742 2.637088 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.989475 -1.331651 -0.534214 2 6 0 -1.446113 0.074377 -0.361910 3 6 0 -0.708450 0.855771 0.665956 4 6 0 0.278165 0.086671 1.455047 5 6 0 0.146230 -1.288378 1.581613 6 6 0 -0.505193 -2.026496 0.572153 7 1 0 -1.316902 -1.858240 -1.432560 8 1 0 0.860171 0.653425 2.182374 9 1 0 0.643809 -1.818436 2.394395 10 1 0 -0.493886 -3.110492 0.589958 11 6 0 -0.911392 2.164441 0.879887 12 1 0 -1.620235 2.759146 0.323604 13 1 0 -0.372826 2.734594 1.622581 14 6 0 -2.475374 0.551857 -1.073981 15 1 0 -2.863625 1.554813 -0.960354 16 1 0 -3.002031 -0.024001 -1.821400 17 16 0 1.624575 0.018544 -0.447456 18 8 0 2.006146 1.380372 -0.626318 19 8 0 0.724097 -0.843755 -1.229506 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3160611 1.0966337 0.9233192 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.4813095918 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\alternate diels alder exo guess TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998443 0.007284 0.003462 -0.055202 Ang= 6.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.964083931973E-02 A.U. after 17 cycles NFock= 16 Conv=0.52D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037081 -0.000107665 -0.000168530 2 6 0.000128293 0.000219897 -0.000284183 3 6 0.000145024 0.000207633 0.000085476 4 6 -0.000094927 0.000291806 0.000295822 5 6 -0.000241723 -0.000105740 -0.000286882 6 6 -0.000245947 -0.000120399 0.000014138 7 1 -0.000040102 -0.000017202 -0.000038589 8 1 0.000167455 -0.000047154 0.000137796 9 1 0.000081709 0.000011130 0.000021382 10 1 0.000015116 0.000023354 0.000021933 11 6 -0.000290176 -0.000010806 -0.000349312 12 1 0.000000598 -0.000024243 -0.000003099 13 1 0.000019020 -0.000004910 0.000005634 14 6 0.000196352 -0.000114013 0.000406652 15 1 -0.000019459 0.000004466 0.000015309 16 1 -0.000010959 -0.000003866 -0.000004493 17 16 0.000058492 0.000108574 0.000435297 18 8 -0.000025640 -0.000205242 0.000051222 19 8 0.000119793 -0.000105619 -0.000355574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000435297 RMS 0.000165191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000991794 RMS 0.000177932 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05278 0.00191 0.01038 0.01137 0.01321 Eigenvalues --- 0.01676 0.01809 0.01925 0.01991 0.02134 Eigenvalues --- 0.02464 0.02889 0.04066 0.04414 0.04566 Eigenvalues --- 0.05047 0.06696 0.07845 0.08373 0.08541 Eigenvalues --- 0.08595 0.10204 0.10450 0.10683 0.10804 Eigenvalues --- 0.10917 0.13740 0.14640 0.14867 0.15727 Eigenvalues --- 0.17963 0.20257 0.26023 0.26398 0.26847 Eigenvalues --- 0.26903 0.27274 0.27933 0.28014 0.28070 Eigenvalues --- 0.31251 0.36975 0.37428 0.39296 0.45786 Eigenvalues --- 0.50311 0.57421 0.61298 0.72655 0.75616 Eigenvalues --- 0.77270 Eigenvectors required to have negative eigenvalues: R4 D24 D32 D7 R19 1 0.77572 0.20013 -0.19467 0.18549 -0.17350 D1 D33 D26 D8 R11 1 -0.16468 -0.16226 0.16144 0.13965 0.13764 RFO step: Lambda0=4.680538885D-07 Lambda=-2.40169484D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07416263 RMS(Int)= 0.00111408 Iteration 2 RMS(Cart)= 0.00195470 RMS(Int)= 0.00023838 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00023838 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81253 -0.00027 0.00000 -0.00181 -0.00188 2.81065 R2 2.63302 -0.00011 0.00000 -0.00185 -0.00172 2.63130 R3 2.06277 -0.00003 0.00000 0.00022 0.00022 2.06299 R4 3.61417 0.00024 0.00000 0.01411 0.01411 3.62828 R5 2.81006 -0.00005 0.00000 -0.00003 -0.00026 2.80981 R6 2.53139 0.00015 0.00000 0.00107 0.00107 2.53246 R7 2.79500 -0.00011 0.00000 0.00057 0.00044 2.79544 R8 2.53503 0.00014 0.00000 0.00003 0.00003 2.53506 R9 2.62133 -0.00024 0.00000 -0.00067 -0.00058 2.62075 R10 2.06053 0.00001 0.00000 0.00021 0.00021 2.06074 R11 2.66457 -0.00014 0.00000 0.00030 0.00053 2.66510 R12 2.06072 0.00002 0.00000 -0.00013 -0.00013 2.06059 R13 2.04884 0.00002 0.00000 0.00066 0.00066 2.04950 R14 2.04019 0.00001 0.00000 -0.00006 -0.00006 2.04013 R15 2.04119 0.00001 0.00000 -0.00022 -0.00022 2.04097 R16 2.04368 0.00000 0.00000 0.00008 0.00008 2.04376 R17 2.04197 0.00000 0.00000 0.00009 0.00009 2.04206 R18 2.69388 0.00019 0.00000 0.00175 0.00175 2.69563 R19 2.78119 -0.00020 0.00000 -0.00211 -0.00211 2.77908 A1 2.07811 0.00004 0.00000 0.00852 0.00807 2.08618 A2 2.04765 0.00006 0.00000 -0.00073 -0.00055 2.04710 A3 1.64685 -0.00023 0.00000 -0.01946 -0.01946 1.62739 A4 2.11433 -0.00012 0.00000 -0.00370 -0.00353 2.11080 A5 1.67546 0.00048 0.00000 0.00485 0.00494 1.68041 A6 1.66356 -0.00018 0.00000 0.00104 0.00100 1.66456 A7 2.00892 -0.00010 0.00000 0.00132 0.00021 2.00913 A8 2.10707 -0.00008 0.00000 -0.00104 -0.00057 2.10650 A9 2.16674 0.00018 0.00000 0.00027 0.00074 2.16748 A10 2.01135 0.00000 0.00000 0.00092 -0.00022 2.01113 A11 2.15054 0.00012 0.00000 0.00271 0.00323 2.15377 A12 2.12129 -0.00012 0.00000 -0.00367 -0.00316 2.11814 A13 2.09520 0.00007 0.00000 -0.00769 -0.00836 2.08683 A14 2.02822 -0.00005 0.00000 0.00076 0.00107 2.02930 A15 2.10035 -0.00003 0.00000 0.00205 0.00230 2.10265 A16 2.09155 -0.00015 0.00000 -0.00341 -0.00367 2.08787 A17 2.10185 0.00007 0.00000 0.00194 0.00206 2.10391 A18 2.08283 0.00007 0.00000 0.00095 0.00109 2.08392 A19 2.05781 0.00007 0.00000 0.00096 0.00074 2.05855 A20 2.11211 -0.00005 0.00000 -0.00115 -0.00106 2.11106 A21 2.10227 -0.00003 0.00000 -0.00072 -0.00061 2.10166 A22 2.15860 0.00003 0.00000 0.00047 0.00047 2.15907 A23 2.15215 -0.00002 0.00000 -0.00039 -0.00039 2.15177 A24 1.97239 -0.00001 0.00000 -0.00008 -0.00008 1.97231 A25 2.15384 0.00003 0.00000 0.00049 0.00049 2.15432 A26 2.15582 -0.00001 0.00000 -0.00034 -0.00034 2.15548 A27 1.97353 -0.00002 0.00000 -0.00014 -0.00014 1.97339 A28 2.28739 -0.00019 0.00000 -0.00763 -0.00763 2.27976 A29 2.09958 0.00099 0.00000 -0.00082 -0.00082 2.09876 D1 0.57240 0.00000 0.00000 -0.06083 -0.06088 0.51152 D2 -2.53821 -0.00002 0.00000 -0.07983 -0.07989 -2.61809 D3 -2.87658 -0.00010 0.00000 -0.04736 -0.04733 -2.92391 D4 0.29600 -0.00013 0.00000 -0.06636 -0.06634 0.22966 D5 -1.16135 -0.00042 0.00000 -0.05667 -0.05661 -1.21796 D6 2.01123 -0.00045 0.00000 -0.07567 -0.07561 1.93562 D7 -0.53873 -0.00010 0.00000 0.00164 0.00180 -0.53693 D8 2.76101 -0.00003 0.00000 0.00825 0.00831 2.76932 D9 2.92235 -0.00003 0.00000 -0.01301 -0.01290 2.90945 D10 -0.06110 0.00004 0.00000 -0.00640 -0.00639 -0.06749 D11 1.17840 -0.00008 0.00000 -0.01652 -0.01644 1.16196 D12 -1.80506 -0.00002 0.00000 -0.00991 -0.00992 -1.81498 D13 0.99935 -0.00024 0.00000 -0.01733 -0.01757 0.98178 D14 -1.09265 -0.00031 0.00000 -0.02350 -0.02329 -1.11594 D15 3.05874 -0.00024 0.00000 -0.02077 -0.02074 3.03800 D16 -0.09926 0.00009 0.00000 0.09356 0.09355 -0.00571 D17 3.04524 0.00015 0.00000 0.10933 0.10934 -3.12861 D18 3.01015 0.00011 0.00000 0.11327 0.11328 3.12342 D19 -0.12854 0.00017 0.00000 0.12904 0.12907 0.00053 D20 3.10518 0.00001 0.00000 0.01645 0.01644 3.12162 D21 -0.03802 0.00002 0.00000 0.01622 0.01621 -0.02181 D22 -0.00251 -0.00002 0.00000 -0.00436 -0.00435 -0.00686 D23 3.13748 0.00000 0.00000 -0.00458 -0.00458 3.13290 D24 -0.40859 -0.00020 0.00000 -0.07737 -0.07737 -0.48595 D25 3.09510 -0.00016 0.00000 -0.06361 -0.06368 3.03142 D26 2.73015 -0.00026 0.00000 -0.09284 -0.09279 2.63736 D27 -0.04934 -0.00021 0.00000 -0.07908 -0.07911 -0.12845 D28 -0.00542 -0.00003 0.00000 -0.00370 -0.00369 -0.00912 D29 -3.13590 -0.00002 0.00000 -0.00392 -0.00392 -3.13981 D30 3.13925 0.00003 0.00000 0.01303 0.01303 -3.13090 D31 0.00878 0.00005 0.00000 0.01281 0.01280 0.02158 D32 0.47711 0.00012 0.00000 0.01907 0.01884 0.49595 D33 -2.79180 0.00002 0.00000 0.01437 0.01424 -2.77755 D34 -3.04162 0.00008 0.00000 0.00435 0.00420 -3.03742 D35 -0.02734 -0.00003 0.00000 -0.00035 -0.00040 -0.02774 D36 0.00765 0.00000 0.00000 0.01755 0.01752 0.02518 D37 2.99204 -0.00007 0.00000 0.01093 0.01101 3.00304 D38 -3.00802 0.00011 0.00000 0.02212 0.02200 -2.98602 D39 -0.02364 0.00004 0.00000 0.01551 0.01548 -0.00816 D40 -1.87946 0.00010 0.00000 0.02898 0.02898 -1.85048 Item Value Threshold Converged? Maximum Force 0.000992 0.000450 NO RMS Force 0.000178 0.000300 YES Maximum Displacement 0.206883 0.001800 NO RMS Displacement 0.074239 0.001200 NO Predicted change in Energy=-1.327730D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.982769 1.333241 0.554131 2 6 0 -1.412684 -0.082354 0.401081 3 6 0 -0.730652 -0.835164 -0.684709 4 6 0 0.268047 -0.063208 -1.456048 5 6 0 0.126756 1.311204 -1.575865 6 6 0 -0.527149 2.036184 -0.558131 7 1 0 -1.297554 1.856929 1.458811 8 1 0 0.854230 -0.624471 -2.184445 9 1 0 0.620855 1.850683 -2.384470 10 1 0 -0.533180 3.120606 -0.573612 11 6 0 -1.000491 -2.116252 -0.977299 12 1 0 -1.727809 -2.711678 -0.446271 13 1 0 -0.502778 -2.661796 -1.765424 14 6 0 -2.360092 -0.599249 1.195537 15 1 0 -2.718654 -1.616122 1.111489 16 1 0 -2.843173 -0.044009 1.986775 17 16 0 1.629369 -0.029160 0.432995 18 8 0 1.979585 -1.399703 0.616757 19 8 0 0.751223 0.848627 1.221090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487334 0.000000 3 C 2.510033 1.486886 0.000000 4 C 2.748715 2.504826 1.479284 0.000000 5 C 2.401752 2.867089 2.477136 1.386841 0.000000 6 C 1.392424 2.488466 2.881332 2.417859 1.410309 7 H 1.091689 2.211982 3.487609 3.825499 3.396429 8 H 3.834970 3.481054 2.192134 1.090498 2.155556 9 H 3.387437 3.953633 3.453916 2.156252 1.090419 10 H 2.160696 3.461576 3.962253 3.399607 2.171165 11 C 3.774201 2.491301 1.341495 2.460361 3.657379 12 H 4.232878 2.780405 2.138335 3.466624 4.571539 13 H 4.644464 3.489298 2.134586 2.728102 4.027031 14 C 2.458239 1.340120 2.499211 3.771652 4.185082 15 H 3.467375 2.136043 2.790766 4.233695 4.887481 16 H 2.722203 2.135929 3.496498 4.640377 4.832131 17 S 2.948572 3.042686 2.732874 2.328699 2.844281 18 O 4.030936 3.645465 3.059069 3.002016 3.948364 19 O 1.920004 2.494321 2.943328 2.869142 2.902911 6 7 8 9 10 6 C 0.000000 7 H 2.166497 0.000000 8 H 3.410599 4.905184 0.000000 9 H 2.165142 4.295479 2.494165 0.000000 10 H 1.084549 2.512348 4.306423 2.494735 0.000000 11 C 4.200296 4.670016 2.668820 4.510595 5.273142 12 H 4.898601 4.968564 3.747613 5.485251 5.954736 13 H 4.850688 5.607695 2.483494 4.691294 5.904025 14 C 3.657942 2.689072 4.664416 5.263522 4.506087 15 H 4.574895 3.768586 4.961053 5.949184 5.482012 16 H 4.020910 2.506242 5.604177 5.890428 4.680432 17 S 3.146196 3.629947 2.793962 3.533980 3.951063 18 O 4.412414 4.696206 3.116751 4.628015 5.306991 19 O 2.492018 2.295795 3.711913 3.744486 3.167418 11 12 13 14 15 11 C 0.000000 12 H 1.079590 0.000000 13 H 1.080036 1.800931 0.000000 14 C 2.978428 2.749122 4.058449 0.000000 15 H 2.750500 2.146773 3.778911 1.081509 0.000000 16 H 4.058991 3.778917 5.138994 1.080610 1.803655 17 S 3.641571 4.386303 4.038548 4.101496 4.678045 18 O 3.454751 4.073828 3.664667 4.450675 4.729170 19 O 4.085575 4.647738 4.776490 3.431804 4.257587 16 17 18 19 16 H 0.000000 17 S 4.734774 0.000000 18 O 5.193636 1.426467 0.000000 19 O 3.781898 1.470628 2.632315 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.916433 -1.380425 -0.545233 2 6 0 -1.416001 0.012711 -0.397710 3 6 0 -0.771521 0.802988 0.684389 4 6 0 0.264740 0.084797 1.458110 5 6 0 0.191928 -1.294421 1.583745 6 6 0 -0.425800 -2.055222 0.569564 7 1 0 -1.205384 -1.922876 -1.447475 8 1 0 0.822780 0.677510 2.183692 9 1 0 0.712693 -1.805318 2.394179 10 1 0 -0.377979 -3.138532 0.589551 11 6 0 -1.104446 2.070316 0.971880 12 1 0 -1.860751 2.626674 0.438979 13 1 0 -0.633950 2.643189 1.757327 14 6 0 -2.388385 0.478608 -1.193530 15 1 0 -2.796936 1.476772 -1.113411 16 1 0 -2.843789 -0.103235 -1.982063 17 16 0 1.624922 0.110461 -0.431886 18 8 0 1.906554 1.495918 -0.621621 19 8 0 0.790956 -0.813128 -1.215614 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2939890 1.0989181 0.9363629 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.4700921649 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\alternate diels alder exo guess TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999565 -0.006553 0.010764 -0.026672 Ang= -3.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.954987790846E-02 A.U. after 15 cycles NFock= 14 Conv=0.29D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000485001 0.000226848 -0.000051104 2 6 -0.000222939 -0.000212789 0.000160709 3 6 -0.000077792 -0.000336924 -0.000015149 4 6 0.000116325 -0.000334947 -0.000484592 5 6 0.000318916 -0.000118784 0.000243337 6 6 0.000430115 0.000155379 0.000402074 7 1 -0.000151787 -0.000044329 0.000006965 8 1 -0.000102246 0.000024930 -0.000073604 9 1 -0.000063809 -0.000009113 0.000004871 10 1 0.000025586 -0.000040253 -0.000022372 11 6 0.000070910 0.000127795 0.000195864 12 1 -0.000015429 0.000043301 -0.000007520 13 1 -0.000017518 0.000005963 0.000000164 14 6 0.000103968 -0.000032614 -0.000179488 15 1 0.000044358 -0.000011617 -0.000008333 16 1 0.000001352 0.000013493 -0.000008236 17 16 -0.000159394 -0.000205968 -0.000071703 18 8 -0.000117471 0.000303551 -0.000221974 19 8 0.000301854 0.000446078 0.000130090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000485001 RMS 0.000193252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001422180 RMS 0.000251588 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06123 0.00224 0.01035 0.01157 0.01396 Eigenvalues --- 0.01673 0.01808 0.01928 0.01979 0.02146 Eigenvalues --- 0.02406 0.02882 0.04056 0.04417 0.04567 Eigenvalues --- 0.05044 0.06696 0.07864 0.08395 0.08542 Eigenvalues --- 0.08595 0.10203 0.10443 0.10683 0.10804 Eigenvalues --- 0.10913 0.13752 0.14673 0.14872 0.15764 Eigenvalues --- 0.17980 0.20602 0.26026 0.26404 0.26847 Eigenvalues --- 0.26903 0.27277 0.27933 0.28017 0.28075 Eigenvalues --- 0.31202 0.36970 0.37462 0.39325 0.45781 Eigenvalues --- 0.50328 0.57438 0.61449 0.72763 0.75620 Eigenvalues --- 0.77290 Eigenvectors required to have negative eigenvalues: R4 D24 D32 D7 R19 1 0.77228 0.19727 -0.18955 0.18905 -0.17412 D1 D26 D33 D8 R11 1 -0.16619 0.16237 -0.15980 0.14222 0.13792 RFO step: Lambda0=6.099268489D-08 Lambda=-2.87421936D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00765968 RMS(Int)= 0.00001376 Iteration 2 RMS(Cart)= 0.00002920 RMS(Int)= 0.00000376 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000376 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81065 0.00040 0.00000 0.00069 0.00069 2.81135 R2 2.63130 -0.00009 0.00000 0.00076 0.00076 2.63206 R3 2.06299 0.00003 0.00000 0.00004 0.00004 2.06303 R4 3.62828 -0.00017 0.00000 -0.00494 -0.00494 3.62334 R5 2.80981 0.00009 0.00000 0.00015 0.00014 2.80995 R6 2.53246 -0.00021 0.00000 -0.00026 -0.00026 2.53220 R7 2.79544 0.00013 0.00000 0.00024 0.00024 2.79568 R8 2.53506 -0.00022 0.00000 -0.00022 -0.00022 2.53484 R9 2.62075 0.00022 0.00000 0.00073 0.00073 2.62148 R10 2.06074 -0.00002 0.00000 -0.00011 -0.00011 2.06064 R11 2.66510 0.00042 0.00000 -0.00045 -0.00045 2.66465 R12 2.06059 -0.00004 0.00000 0.00002 0.00002 2.06061 R13 2.04950 -0.00004 0.00000 -0.00022 -0.00022 2.04928 R14 2.04013 -0.00002 0.00000 0.00002 0.00002 2.04015 R15 2.04097 -0.00001 0.00000 0.00000 0.00000 2.04098 R16 2.04376 0.00000 0.00000 0.00009 0.00009 2.04385 R17 2.04206 0.00000 0.00000 0.00002 0.00002 2.04208 R18 2.69563 -0.00035 0.00000 -0.00032 -0.00032 2.69531 R19 2.77908 -0.00007 0.00000 0.00145 0.00145 2.78053 A1 2.08618 -0.00005 0.00000 -0.00003 -0.00003 2.08615 A2 2.04710 -0.00013 0.00000 -0.00132 -0.00133 2.04577 A3 1.62739 0.00047 0.00000 0.00592 0.00592 1.63331 A4 2.11080 0.00023 0.00000 0.00083 0.00084 2.11164 A5 1.68041 -0.00087 0.00000 -0.00701 -0.00701 1.67340 A6 1.66456 0.00025 0.00000 0.00307 0.00307 1.66763 A7 2.00913 0.00022 0.00000 0.00095 0.00094 2.01007 A8 2.10650 0.00008 0.00000 0.00016 0.00017 2.10667 A9 2.16748 -0.00030 0.00000 -0.00112 -0.00112 2.16636 A10 2.01113 0.00000 0.00000 0.00025 0.00023 2.01136 A11 2.15377 -0.00018 0.00000 -0.00095 -0.00095 2.15282 A12 2.11814 0.00018 0.00000 0.00074 0.00075 2.11889 A13 2.08683 -0.00015 0.00000 0.00111 0.00110 2.08793 A14 2.02930 0.00009 0.00000 -0.00028 -0.00027 2.02903 A15 2.10265 0.00009 0.00000 -0.00044 -0.00044 2.10221 A16 2.08787 0.00028 0.00000 0.00150 0.00150 2.08937 A17 2.10391 -0.00012 0.00000 -0.00080 -0.00079 2.10311 A18 2.08392 -0.00014 0.00000 -0.00045 -0.00044 2.08348 A19 2.05855 -0.00011 0.00000 0.00000 -0.00001 2.05854 A20 2.11106 0.00007 0.00000 0.00019 0.00019 2.11125 A21 2.10166 0.00005 0.00000 0.00011 0.00012 2.10177 A22 2.15907 -0.00005 0.00000 -0.00022 -0.00022 2.15885 A23 2.15177 0.00003 0.00000 0.00014 0.00014 2.15191 A24 1.97231 0.00002 0.00000 0.00008 0.00008 1.97239 A25 2.15432 -0.00004 0.00000 -0.00030 -0.00030 2.15402 A26 2.15548 0.00001 0.00000 0.00014 0.00014 2.15562 A27 1.97339 0.00003 0.00000 0.00016 0.00016 1.97355 A28 2.27976 0.00034 0.00000 0.00157 0.00157 2.28133 A29 2.09876 -0.00142 0.00000 -0.00280 -0.00280 2.09596 D1 0.51152 -0.00025 0.00000 0.00199 0.00199 0.51351 D2 -2.61809 -0.00024 0.00000 0.00273 0.00273 -2.61537 D3 -2.92391 -0.00002 0.00000 0.00023 0.00023 -2.92368 D4 0.22966 -0.00001 0.00000 0.00096 0.00097 0.23063 D5 -1.21796 0.00049 0.00000 0.00667 0.00667 -1.21129 D6 1.93562 0.00050 0.00000 0.00740 0.00740 1.94302 D7 -0.53693 0.00022 0.00000 0.00403 0.00403 -0.53290 D8 2.76932 0.00012 0.00000 0.00196 0.00196 2.77128 D9 2.90945 0.00005 0.00000 0.00623 0.00623 2.91569 D10 -0.06749 -0.00005 0.00000 0.00417 0.00417 -0.06332 D11 1.16196 0.00025 0.00000 0.00681 0.00681 1.16877 D12 -1.81498 0.00015 0.00000 0.00475 0.00475 -1.81023 D13 0.98178 0.00018 0.00000 -0.00515 -0.00516 0.97662 D14 -1.11594 0.00027 0.00000 -0.00516 -0.00515 -1.12109 D15 3.03800 0.00015 0.00000 -0.00533 -0.00532 3.03268 D16 -0.00571 0.00014 0.00000 -0.00839 -0.00839 -0.01411 D17 -3.12861 0.00010 0.00000 -0.01058 -0.01058 -3.13919 D18 3.12342 0.00014 0.00000 -0.00915 -0.00915 3.11428 D19 0.00053 0.00010 0.00000 -0.01133 -0.01133 -0.01081 D20 3.12162 0.00002 0.00000 0.00002 0.00002 3.12164 D21 -0.02181 0.00000 0.00000 -0.00019 -0.00019 -0.02200 D22 -0.00686 0.00003 0.00000 0.00081 0.00081 -0.00605 D23 3.13290 0.00001 0.00000 0.00060 0.00060 3.13350 D24 -0.48595 0.00018 0.00000 0.01017 0.01016 -0.47579 D25 3.03142 0.00008 0.00000 0.00917 0.00917 3.04059 D26 2.63736 0.00022 0.00000 0.01229 0.01229 2.64965 D27 -0.12845 0.00011 0.00000 0.01129 0.01129 -0.11716 D28 -0.00912 0.00004 0.00000 0.00120 0.00120 -0.00792 D29 -3.13981 0.00001 0.00000 0.00081 0.00081 -3.13900 D30 -3.13090 0.00000 0.00000 -0.00112 -0.00112 -3.13202 D31 0.02158 -0.00003 0.00000 -0.00150 -0.00150 0.02008 D32 0.49595 -0.00024 0.00000 -0.00436 -0.00436 0.49159 D33 -2.77755 -0.00005 0.00000 -0.00208 -0.00208 -2.77964 D34 -3.03742 -0.00013 0.00000 -0.00326 -0.00326 -3.04069 D35 -0.02774 0.00005 0.00000 -0.00099 -0.00099 -0.02873 D36 0.02518 0.00008 0.00000 -0.00253 -0.00253 0.02265 D37 3.00304 0.00019 0.00000 -0.00047 -0.00047 3.00257 D38 -2.98602 -0.00010 0.00000 -0.00475 -0.00475 -2.99077 D39 -0.00816 0.00000 0.00000 -0.00269 -0.00269 -0.01085 D40 -1.85048 0.00027 0.00000 0.00670 0.00670 -1.84378 Item Value Threshold Converged? Maximum Force 0.001422 0.000450 NO RMS Force 0.000252 0.000300 YES Maximum Displacement 0.023488 0.001800 NO RMS Displacement 0.007648 0.001200 NO Predicted change in Energy=-1.436181D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.981021 1.332168 0.557449 2 6 0 -1.413905 -0.082485 0.400532 3 6 0 -0.730513 -0.836369 -0.683761 4 6 0 0.265217 -0.063778 -1.458536 5 6 0 0.127661 1.311848 -1.573157 6 6 0 -0.521841 2.036704 -0.552846 7 1 0 -1.298298 1.853911 1.462407 8 1 0 0.845968 -0.624058 -2.191937 9 1 0 0.620448 1.851800 -2.382258 10 1 0 -0.523684 3.121059 -0.565478 11 6 0 -0.995758 -2.119765 -0.969833 12 1 0 -1.720225 -2.715221 -0.434936 13 1 0 -0.497206 -2.667220 -1.756104 14 6 0 -2.365877 -0.598267 1.190005 15 1 0 -2.726283 -1.614259 1.102619 16 1 0 -2.851034 -0.043242 1.980140 17 16 0 1.628571 -0.025382 0.425789 18 8 0 1.976564 -1.397006 0.604327 19 8 0 0.754295 0.853872 1.217971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487701 0.000000 3 C 2.511157 1.486962 0.000000 4 C 2.750631 2.505181 1.479409 0.000000 5 C 2.401889 2.866363 2.478371 1.387229 0.000000 6 C 1.392828 2.489110 2.883615 2.419041 1.410073 7 H 1.091710 2.211464 3.487983 3.828057 3.397329 8 H 3.837164 3.481554 2.192022 1.090441 2.155594 9 H 3.387713 3.952717 3.454887 2.156129 1.090428 10 H 2.161076 3.462421 3.964594 3.400456 2.170924 11 C 3.774739 2.490634 1.341379 2.460889 3.660880 12 H 4.232329 2.779053 2.138113 3.466971 4.574660 13 H 4.645612 3.488878 2.134565 2.729056 4.031986 14 C 2.458564 1.339982 2.498421 3.771353 4.183460 15 H 3.467648 2.135789 2.789151 4.232325 4.885374 16 H 2.722638 2.135894 3.496002 4.640683 4.830613 17 S 2.944528 3.043116 2.730216 2.326132 2.834907 18 O 4.024661 3.642084 3.049877 2.993595 3.936721 19 O 1.917388 2.499212 2.945871 2.871405 2.897034 6 7 8 9 10 6 C 0.000000 7 H 2.167382 0.000000 8 H 3.411331 4.908405 0.000000 9 H 2.164662 4.296865 2.493383 0.000000 10 H 1.084430 2.513565 4.306648 2.494142 0.000000 11 C 4.204131 4.668771 2.668826 4.514466 5.277556 12 H 4.902124 4.965370 3.747714 5.488943 5.959103 13 H 4.855444 5.607244 2.483662 4.697102 5.909523 14 C 3.658015 2.688328 4.664134 5.261372 4.506527 15 H 4.574894 3.767863 4.959392 5.946305 5.482447 16 H 4.020863 2.505639 5.604587 5.888370 4.680762 17 S 3.135952 3.629446 2.797028 3.524947 3.938896 18 O 4.401300 4.693557 3.113645 4.616653 5.294581 19 O 2.482620 2.296293 3.717546 3.738372 3.155004 11 12 13 14 15 11 C 0.000000 12 H 1.079600 0.000000 13 H 1.080038 1.800990 0.000000 14 C 2.976086 2.745686 4.056113 0.000000 15 H 2.746873 2.142042 3.774892 1.081558 0.000000 16 H 4.056642 3.775022 5.136662 1.080622 1.803802 17 S 3.636111 4.380698 4.032232 4.107047 4.684803 18 O 3.440212 4.060050 3.647550 4.453964 4.734159 19 O 4.085546 4.646910 4.775926 3.441651 4.268419 16 17 18 19 16 H 0.000000 17 S 4.741644 0.000000 18 O 5.199158 1.426298 0.000000 19 O 3.792639 1.471394 2.633809 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.902989 -1.391822 -0.535633 2 6 0 -1.419861 -0.004412 -0.390063 3 6 0 -0.776085 0.801115 0.681261 4 6 0 0.269986 0.098676 1.456480 5 6 0 0.216974 -1.281449 1.586294 6 6 0 -0.394299 -2.055262 0.578394 7 1 0 -1.194198 -1.941527 -1.432768 8 1 0 0.820664 0.700977 2.179703 9 1 0 0.747156 -1.781813 2.397204 10 1 0 -0.330230 -3.137535 0.602210 11 6 0 -1.116780 2.069068 0.956073 12 1 0 -1.879701 2.613729 0.420507 13 1 0 -0.647008 2.654151 1.732909 14 6 0 -2.406769 0.444201 -1.177661 15 1 0 -2.827576 1.437353 -1.098051 16 1 0 -2.862738 -0.147669 -1.958383 17 16 0 1.620226 0.122775 -0.437500 18 8 0 1.883087 1.510977 -0.632759 19 8 0 0.795531 -0.816321 -1.214016 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2957868 1.1015822 0.9362643 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5574828243 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\alternate diels alder exo guess TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.003143 -0.002528 -0.005376 Ang= 0.77 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953556150137E-02 A.U. after 15 cycles NFock= 14 Conv=0.24D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012995 -0.000027017 0.000077547 2 6 -0.000004776 -0.000022320 0.000022037 3 6 -0.000025207 0.000007094 -0.000031162 4 6 0.000023865 -0.000026813 0.000030319 5 6 -0.000027877 0.000077409 0.000017264 6 6 0.000089642 0.000009753 -0.000092965 7 1 -0.000031099 0.000022253 -0.000014383 8 1 -0.000007255 0.000002877 -0.000003705 9 1 -0.000009248 -0.000000691 -0.000004401 10 1 -0.000006436 0.000000218 -0.000006731 11 6 0.000012634 -0.000000185 0.000015368 12 1 -0.000000524 0.000001587 -0.000000225 13 1 -0.000001300 0.000000167 0.000000155 14 6 0.000013017 -0.000003197 0.000000913 15 1 0.000003700 -0.000002345 0.000000525 16 1 -0.000000577 0.000000725 -0.000000596 17 16 0.000064542 -0.000072677 -0.000099930 18 8 0.000011298 -0.000010035 0.000013475 19 8 -0.000091404 0.000043198 0.000076495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099930 RMS 0.000036050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000141035 RMS 0.000023099 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05813 0.00212 0.01032 0.01160 0.01282 Eigenvalues --- 0.01667 0.01806 0.01923 0.01974 0.02115 Eigenvalues --- 0.02406 0.02886 0.04044 0.04417 0.04563 Eigenvalues --- 0.05067 0.06701 0.07869 0.08389 0.08542 Eigenvalues --- 0.08596 0.10203 0.10444 0.10683 0.10804 Eigenvalues --- 0.10914 0.13757 0.14678 0.14874 0.15782 Eigenvalues --- 0.17978 0.20809 0.26026 0.26403 0.26847 Eigenvalues --- 0.26902 0.27276 0.27933 0.28019 0.28078 Eigenvalues --- 0.31035 0.36967 0.37471 0.39324 0.45776 Eigenvalues --- 0.50337 0.57448 0.61523 0.72798 0.75621 Eigenvalues --- 0.77295 Eigenvectors required to have negative eigenvalues: R4 D24 D32 D7 R19 1 0.77776 0.19057 -0.18948 0.17834 -0.17554 D33 D1 D26 D8 R11 1 -0.16310 -0.16230 0.14437 0.13981 0.13852 RFO step: Lambda0=5.364259935D-08 Lambda=-3.47083193D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00063150 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81135 0.00001 0.00000 -0.00001 -0.00001 2.81134 R2 2.63206 0.00009 0.00000 0.00009 0.00009 2.63215 R3 2.06303 0.00001 0.00000 0.00000 0.00000 2.06304 R4 3.62334 -0.00001 0.00000 0.00053 0.00053 3.62387 R5 2.80995 0.00000 0.00000 0.00002 0.00002 2.80997 R6 2.53220 -0.00001 0.00000 0.00000 0.00000 2.53220 R7 2.79568 0.00001 0.00000 -0.00001 -0.00001 2.79567 R8 2.53484 -0.00001 0.00000 0.00000 0.00000 2.53484 R9 2.62148 0.00004 0.00000 0.00002 0.00002 2.62151 R10 2.06064 0.00000 0.00000 0.00000 0.00000 2.06063 R11 2.66465 -0.00006 0.00000 -0.00012 -0.00012 2.66454 R12 2.06061 0.00000 0.00000 -0.00001 -0.00001 2.06060 R13 2.04928 0.00000 0.00000 0.00001 0.00001 2.04929 R14 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R15 2.04098 0.00000 0.00000 0.00000 0.00000 2.04097 R16 2.04385 0.00000 0.00000 0.00001 0.00001 2.04385 R17 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R18 2.69531 0.00001 0.00000 0.00002 0.00002 2.69534 R19 2.78053 0.00014 0.00000 0.00024 0.00024 2.78077 A1 2.08615 0.00001 0.00000 0.00022 0.00022 2.08637 A2 2.04577 0.00001 0.00000 0.00002 0.00002 2.04579 A3 1.63331 -0.00005 0.00000 -0.00076 -0.00076 1.63255 A4 2.11164 -0.00002 0.00000 -0.00028 -0.00028 2.11136 A5 1.67340 0.00002 0.00000 0.00000 0.00000 1.67340 A6 1.66763 0.00003 0.00000 0.00086 0.00086 1.66849 A7 2.01007 -0.00002 0.00000 -0.00001 -0.00001 2.01006 A8 2.10667 0.00002 0.00000 0.00007 0.00007 2.10674 A9 2.16636 0.00000 0.00000 -0.00005 -0.00005 2.16631 A10 2.01136 0.00001 0.00000 0.00007 0.00007 2.01143 A11 2.15282 -0.00001 0.00000 -0.00007 -0.00007 2.15275 A12 2.11889 0.00000 0.00000 0.00000 0.00000 2.11889 A13 2.08793 0.00002 0.00000 0.00009 0.00009 2.08802 A14 2.02903 -0.00001 0.00000 -0.00005 -0.00005 2.02898 A15 2.10221 -0.00001 0.00000 -0.00010 -0.00010 2.10211 A16 2.08937 -0.00001 0.00000 -0.00006 -0.00006 2.08932 A17 2.10311 0.00001 0.00000 0.00001 0.00001 2.10312 A18 2.08348 0.00001 0.00000 0.00007 0.00007 2.08355 A19 2.05854 0.00001 0.00000 0.00016 0.00016 2.05870 A20 2.11125 0.00000 0.00000 -0.00007 -0.00007 2.11117 A21 2.10177 -0.00001 0.00000 -0.00002 -0.00002 2.10175 A22 2.15885 0.00000 0.00000 -0.00002 -0.00002 2.15883 A23 2.15191 0.00000 0.00000 0.00003 0.00003 2.15194 A24 1.97239 0.00000 0.00000 -0.00001 -0.00001 1.97238 A25 2.15402 0.00000 0.00000 -0.00002 -0.00002 2.15400 A26 2.15562 0.00000 0.00000 0.00000 0.00000 2.15562 A27 1.97355 0.00000 0.00000 0.00002 0.00002 1.97357 A28 2.28133 -0.00001 0.00000 -0.00021 -0.00021 2.28111 A29 2.09596 -0.00001 0.00000 0.00003 0.00003 2.09599 D1 0.51351 -0.00001 0.00000 -0.00100 -0.00100 0.51251 D2 -2.61537 -0.00001 0.00000 -0.00142 -0.00142 -2.61678 D3 -2.92368 -0.00001 0.00000 -0.00117 -0.00117 -2.92486 D4 0.23063 -0.00001 0.00000 -0.00159 -0.00159 0.22904 D5 -1.21129 0.00000 0.00000 -0.00060 -0.00060 -1.21189 D6 1.94302 -0.00001 0.00000 -0.00101 -0.00101 1.94201 D7 -0.53290 0.00001 0.00000 0.00089 0.00089 -0.53201 D8 2.77128 0.00001 0.00000 0.00042 0.00042 2.77170 D9 2.91569 0.00001 0.00000 0.00101 0.00101 2.91670 D10 -0.06332 0.00000 0.00000 0.00055 0.00055 -0.06277 D11 1.16877 -0.00003 0.00000 0.00004 0.00004 1.16881 D12 -1.81023 -0.00004 0.00000 -0.00042 -0.00042 -1.81065 D13 0.97662 0.00000 0.00000 0.00063 0.00063 0.97725 D14 -1.12109 -0.00001 0.00000 0.00052 0.00052 -1.12056 D15 3.03268 0.00000 0.00000 0.00065 0.00065 3.03333 D16 -0.01411 0.00000 0.00000 0.00052 0.00052 -0.01358 D17 -3.13919 -0.00001 0.00000 -0.00004 -0.00004 -3.13923 D18 3.11428 0.00000 0.00000 0.00095 0.00095 3.11523 D19 -0.01081 -0.00001 0.00000 0.00039 0.00039 -0.01042 D20 3.12164 0.00000 0.00000 0.00041 0.00041 3.12205 D21 -0.02200 0.00000 0.00000 0.00035 0.00035 -0.02164 D22 -0.00605 0.00000 0.00000 -0.00005 -0.00005 -0.00610 D23 3.13350 0.00000 0.00000 -0.00010 -0.00010 3.13340 D24 -0.47579 0.00000 0.00000 -0.00003 -0.00003 -0.47582 D25 3.04059 0.00000 0.00000 0.00015 0.00015 3.04073 D26 2.64965 0.00000 0.00000 0.00052 0.00052 2.65017 D27 -0.11716 0.00001 0.00000 0.00070 0.00070 -0.11646 D28 -0.00792 0.00000 0.00000 0.00047 0.00047 -0.00746 D29 -3.13900 0.00000 0.00000 0.00030 0.00030 -3.13871 D30 -3.13202 0.00000 0.00000 -0.00013 -0.00013 -3.13215 D31 0.02008 0.00000 0.00000 -0.00030 -0.00030 0.01978 D32 0.49159 0.00001 0.00000 -0.00011 -0.00011 0.49149 D33 -2.77964 0.00000 0.00000 0.00011 0.00011 -2.77953 D34 -3.04069 0.00000 0.00000 -0.00028 -0.00028 -3.04097 D35 -0.02873 0.00000 0.00000 -0.00007 -0.00007 -0.02880 D36 0.02265 -0.00002 0.00000 -0.00035 -0.00035 0.02230 D37 3.00257 -0.00001 0.00000 0.00011 0.00011 3.00268 D38 -2.99077 -0.00001 0.00000 -0.00055 -0.00055 -2.99133 D39 -0.01085 0.00000 0.00000 -0.00010 -0.00010 -0.01095 D40 -1.84378 -0.00003 0.00000 -0.00096 -0.00096 -1.84474 Item Value Threshold Converged? Maximum Force 0.000141 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.002416 0.001800 NO RMS Displacement 0.000631 0.001200 YES Predicted change in Energy=-1.467202D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.981454 1.332444 0.557100 2 6 0 -1.414037 -0.082317 0.400381 3 6 0 -0.730710 -0.836104 -0.684037 4 6 0 0.265165 -0.063596 -1.458701 5 6 0 0.127946 1.312082 -1.573244 6 6 0 -0.521513 2.036919 -0.552976 7 1 0 -1.299577 1.854536 1.461564 8 1 0 0.845693 -0.623905 -2.192255 9 1 0 0.620807 1.851958 -2.382347 10 1 0 -0.523205 3.121282 -0.565547 11 6 0 -0.995735 -2.119598 -0.969877 12 1 0 -1.720219 -2.715019 -0.434961 13 1 0 -0.497100 -2.667133 -1.756036 14 6 0 -2.365356 -0.598487 1.190386 15 1 0 -2.725215 -1.614705 1.103339 16 1 0 -2.850432 -0.043602 1.980669 17 16 0 1.628128 -0.025998 0.425958 18 8 0 1.976251 -1.397576 0.604695 19 8 0 0.753639 0.853130 1.218281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487696 0.000000 3 C 2.511154 1.486975 0.000000 4 C 2.750717 2.505246 1.479405 0.000000 5 C 2.401989 2.866576 2.478443 1.387242 0.000000 6 C 1.392874 2.489307 2.883609 2.418959 1.410011 7 H 1.091712 2.211472 3.488087 3.828262 3.397372 8 H 3.837280 3.481588 2.191984 1.090440 2.155547 9 H 3.387843 3.952921 3.454928 2.156143 1.090424 10 H 2.161080 3.462607 3.964593 3.400397 2.170865 11 C 3.774713 2.490601 1.341380 2.460886 3.661030 12 H 4.232248 2.778968 2.138105 3.466963 4.574817 13 H 4.645623 3.488865 2.134578 2.729076 4.032152 14 C 2.458604 1.339981 2.498398 3.771394 4.183836 15 H 3.467675 2.135779 2.789083 4.232300 4.885766 16 H 2.722707 2.135894 3.495990 4.640756 4.831037 17 S 2.944908 3.042793 2.729922 2.326160 2.835103 18 O 4.025331 3.642211 3.050199 2.994147 3.937244 19 O 1.917668 2.498568 2.945440 2.871450 2.897367 6 7 8 9 10 6 C 0.000000 7 H 2.167260 0.000000 8 H 3.411227 4.908690 0.000000 9 H 2.164648 4.296920 2.493312 0.000000 10 H 1.084437 2.513279 4.306563 2.494135 0.000000 11 C 4.204203 4.668829 2.668737 4.514591 5.277649 12 H 4.902218 4.965338 3.747631 5.489079 5.959220 13 H 4.855518 5.607353 2.483578 4.697250 5.909627 14 C 3.658474 2.688261 4.664090 5.261774 4.507050 15 H 4.575373 3.767812 4.959234 5.946732 5.483028 16 H 4.021417 2.505505 5.604586 5.888850 4.681420 17 S 3.136063 3.630474 2.797272 3.525335 3.939122 18 O 4.401679 4.694837 3.114427 4.617262 5.294980 19 O 2.482885 2.297324 3.717776 3.738959 3.155453 11 12 13 14 15 11 C 0.000000 12 H 1.079601 0.000000 13 H 1.080036 1.800986 0.000000 14 C 2.975967 2.745481 4.055993 0.000000 15 H 2.746679 2.141746 3.774669 1.081561 0.000000 16 H 4.056524 3.774801 5.136541 1.080622 1.803816 17 S 3.635405 4.379891 4.031536 4.106094 4.683421 18 O 3.439955 4.059610 3.647231 4.453215 4.732819 19 O 4.084783 4.645953 4.775266 3.440364 4.266832 16 17 18 19 16 H 0.000000 17 S 4.740774 0.000000 18 O 5.198406 1.426310 0.000000 19 O 3.791398 1.471521 2.633808 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.904644 -1.391007 -0.536129 2 6 0 -1.419871 -0.003073 -0.389778 3 6 0 -0.775300 0.800999 0.682178 4 6 0 0.270283 0.097110 1.456732 5 6 0 0.216283 -1.283085 1.585526 6 6 0 -0.395766 -2.055595 0.577184 7 1 0 -1.197266 -1.940211 -1.433115 8 1 0 0.821369 0.698400 2.180482 9 1 0 0.746105 -1.784435 2.396058 10 1 0 -0.332593 -3.137946 0.600194 11 6 0 -1.114537 2.069201 0.957645 12 1 0 -1.876982 2.614931 0.422485 13 1 0 -0.644069 2.653383 1.734734 14 6 0 -2.405773 0.447453 -1.177541 15 1 0 -2.825083 1.441212 -1.097569 16 1 0 -2.862297 -0.143298 -1.958786 17 16 0 1.619975 0.121965 -0.437663 18 8 0 1.884297 1.510004 -0.632192 19 8 0 0.794098 -0.815691 -1.214904 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955685 1.1016960 0.9363929 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5568746964 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\alternate diels alder exo guess TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000368 -0.000078 0.000435 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953541127524E-02 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006976 -0.000005148 0.000004087 2 6 -0.000002418 -0.000003478 -0.000000266 3 6 -0.000002455 -0.000001860 0.000001495 4 6 0.000005210 -0.000017363 0.000008140 5 6 -0.000001438 0.000016907 0.000003725 6 6 0.000017818 0.000004803 -0.000013282 7 1 0.000004306 0.000000358 0.000002709 8 1 0.000002182 -0.000000093 0.000000643 9 1 -0.000000919 -0.000000048 -0.000000482 10 1 -0.000004006 0.000000582 -0.000002227 11 6 -0.000002959 0.000001083 -0.000002969 12 1 0.000000614 -0.000000383 0.000000492 13 1 -0.000000223 0.000000058 -0.000000121 14 6 0.000002253 -0.000001397 0.000001381 15 1 -0.000000106 0.000000027 0.000000201 16 1 0.000000142 -0.000000082 0.000000110 17 16 0.000002985 -0.000004451 -0.000022294 18 8 0.000000494 0.000000949 -0.000000967 19 8 -0.000014506 0.000009535 0.000019623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022294 RMS 0.000006795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040370 RMS 0.000006371 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06112 0.00143 0.01018 0.01101 0.01352 Eigenvalues --- 0.01672 0.01804 0.01920 0.01982 0.02081 Eigenvalues --- 0.02422 0.02895 0.04041 0.04417 0.04564 Eigenvalues --- 0.05122 0.06718 0.07869 0.08426 0.08544 Eigenvalues --- 0.08596 0.10202 0.10443 0.10683 0.10805 Eigenvalues --- 0.10914 0.13758 0.14694 0.14874 0.15794 Eigenvalues --- 0.17980 0.21034 0.26027 0.26405 0.26847 Eigenvalues --- 0.26902 0.27274 0.27933 0.28022 0.28082 Eigenvalues --- 0.30919 0.36962 0.37468 0.39321 0.45770 Eigenvalues --- 0.50341 0.57454 0.61553 0.72807 0.75621 Eigenvalues --- 0.77295 Eigenvectors required to have negative eigenvalues: R4 D24 D32 R19 D7 1 0.78163 0.19557 -0.18931 -0.18057 0.16669 D33 D1 R11 D26 R2 1 -0.16526 -0.14582 0.14174 0.13822 -0.13276 RFO step: Lambda0=6.979052763D-09 Lambda=-4.05973794D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00088633 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81134 0.00001 0.00000 -0.00001 -0.00001 2.81133 R2 2.63215 0.00001 0.00000 -0.00002 -0.00002 2.63213 R3 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R4 3.62387 -0.00001 0.00000 0.00036 0.00036 3.62423 R5 2.80997 0.00000 0.00000 -0.00001 -0.00001 2.80997 R6 2.53220 0.00000 0.00000 0.00001 0.00001 2.53221 R7 2.79567 0.00000 0.00000 0.00001 0.00001 2.79568 R8 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R9 2.62151 0.00002 0.00000 0.00001 0.00001 2.62152 R10 2.06063 0.00000 0.00000 0.00001 0.00001 2.06064 R11 2.66454 0.00000 0.00000 0.00001 0.00002 2.66455 R12 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R13 2.04929 0.00000 0.00000 0.00001 0.00001 2.04929 R14 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R15 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R16 2.04385 0.00000 0.00000 0.00000 0.00000 2.04386 R17 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R18 2.69534 0.00000 0.00000 0.00000 0.00000 2.69533 R19 2.78077 0.00002 0.00000 0.00000 0.00000 2.78077 A1 2.08637 0.00000 0.00000 0.00015 0.00015 2.08652 A2 2.04579 0.00000 0.00000 -0.00002 -0.00002 2.04577 A3 1.63255 0.00000 0.00000 -0.00026 -0.00026 1.63229 A4 2.11136 0.00000 0.00000 -0.00003 -0.00003 2.11133 A5 1.67340 -0.00001 0.00000 0.00001 0.00001 1.67341 A6 1.66849 0.00001 0.00000 -0.00008 -0.00008 1.66841 A7 2.01006 0.00000 0.00000 0.00002 0.00002 2.01008 A8 2.10674 0.00000 0.00000 0.00001 0.00001 2.10675 A9 2.16631 0.00000 0.00000 -0.00002 -0.00002 2.16629 A10 2.01143 0.00000 0.00000 0.00000 0.00000 2.01143 A11 2.15275 0.00000 0.00000 0.00003 0.00003 2.15279 A12 2.11889 0.00000 0.00000 -0.00003 -0.00003 2.11885 A13 2.08802 0.00000 0.00000 -0.00009 -0.00009 2.08794 A14 2.02898 0.00000 0.00000 0.00002 0.00002 2.02900 A15 2.10211 0.00000 0.00000 0.00002 0.00002 2.10214 A16 2.08932 0.00000 0.00000 -0.00002 -0.00002 2.08929 A17 2.10312 0.00000 0.00000 0.00002 0.00002 2.10314 A18 2.08355 0.00000 0.00000 0.00001 0.00001 2.08356 A19 2.05870 -0.00001 0.00000 0.00002 0.00002 2.05872 A20 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A21 2.10175 0.00000 0.00000 0.00000 0.00000 2.10175 A22 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A23 2.15194 0.00000 0.00000 0.00000 0.00000 2.15193 A24 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A25 2.15400 0.00000 0.00000 0.00001 0.00001 2.15401 A26 2.15562 0.00000 0.00000 -0.00001 -0.00001 2.15561 A27 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A28 2.28111 0.00000 0.00000 0.00001 0.00001 2.28112 A29 2.09599 -0.00004 0.00000 -0.00027 -0.00027 2.09572 D1 0.51251 0.00000 0.00000 -0.00093 -0.00093 0.51158 D2 -2.61678 0.00000 0.00000 -0.00126 -0.00126 -2.61804 D3 -2.92486 0.00000 0.00000 -0.00058 -0.00058 -2.92543 D4 0.22904 0.00000 0.00000 -0.00091 -0.00091 0.22813 D5 -1.21189 0.00001 0.00000 -0.00081 -0.00081 -1.21269 D6 1.94201 0.00001 0.00000 -0.00114 -0.00114 1.94087 D7 -0.53201 0.00000 0.00000 0.00026 0.00026 -0.53175 D8 2.77170 0.00000 0.00000 0.00015 0.00015 2.77185 D9 2.91670 0.00000 0.00000 -0.00011 -0.00011 2.91659 D10 -0.06277 0.00000 0.00000 -0.00022 -0.00022 -0.06299 D11 1.16881 0.00000 0.00000 -0.00002 -0.00002 1.16880 D12 -1.81065 0.00000 0.00000 -0.00012 -0.00012 -1.81078 D13 0.97725 0.00001 0.00000 0.00031 0.00031 0.97756 D14 -1.12056 0.00001 0.00000 0.00020 0.00020 -1.12036 D15 3.03333 0.00001 0.00000 0.00024 0.00024 3.03357 D16 -0.01358 0.00001 0.00000 0.00116 0.00116 -0.01243 D17 -3.13923 0.00000 0.00000 0.00128 0.00128 -3.13795 D18 3.11523 0.00001 0.00000 0.00150 0.00150 3.11673 D19 -0.01042 0.00000 0.00000 0.00162 0.00162 -0.00879 D20 3.12205 0.00000 0.00000 0.00027 0.00027 3.12232 D21 -0.02164 0.00000 0.00000 0.00027 0.00027 -0.02138 D22 -0.00610 0.00000 0.00000 -0.00009 -0.00009 -0.00619 D23 3.13340 0.00000 0.00000 -0.00009 -0.00009 3.13330 D24 -0.47582 0.00000 0.00000 -0.00083 -0.00083 -0.47664 D25 3.04073 0.00000 0.00000 -0.00072 -0.00072 3.04002 D26 2.65017 0.00000 0.00000 -0.00094 -0.00094 2.64923 D27 -0.11646 0.00000 0.00000 -0.00084 -0.00084 -0.11730 D28 -0.00746 0.00000 0.00000 0.00001 0.00001 -0.00744 D29 -3.13871 0.00000 0.00000 -0.00002 -0.00002 -3.13873 D30 -3.13215 0.00000 0.00000 0.00014 0.00014 -3.13201 D31 0.01978 0.00000 0.00000 0.00010 0.00010 0.01988 D32 0.49149 0.00000 0.00000 0.00015 0.00015 0.49164 D33 -2.77953 0.00000 0.00000 0.00015 0.00015 -2.77938 D34 -3.04097 0.00000 0.00000 0.00004 0.00004 -3.04093 D35 -0.02880 0.00000 0.00000 0.00004 0.00004 -0.02876 D36 0.02230 0.00000 0.00000 0.00011 0.00011 0.02241 D37 3.00268 0.00000 0.00000 0.00022 0.00022 3.00290 D38 -2.99133 0.00000 0.00000 0.00011 0.00011 -2.99122 D39 -0.01095 0.00000 0.00000 0.00022 0.00022 -0.01073 D40 -1.84474 0.00000 0.00000 -0.00033 -0.00033 -1.84507 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002486 0.001800 NO RMS Displacement 0.000886 0.001200 YES Predicted change in Energy=-1.680939D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.981869 1.332564 0.556676 2 6 0 -1.414008 -0.082372 0.400355 3 6 0 -0.730871 -0.836098 -0.684222 4 6 0 0.265520 -0.063792 -1.458433 5 6 0 0.128353 1.311876 -1.573250 6 6 0 -0.521565 2.036846 -0.553358 7 1 0 -1.300280 1.854835 1.460937 8 1 0 0.846395 -0.624233 -2.191615 9 1 0 0.621564 1.851642 -2.382211 10 1 0 -0.523434 3.121209 -0.566184 11 6 0 -0.996547 -2.119313 -0.970698 12 1 0 -1.721501 -2.714566 -0.436231 13 1 0 -0.498045 -2.666769 -1.756995 14 6 0 -2.364549 -0.598883 1.191083 15 1 0 -2.723900 -1.615322 1.104513 16 1 0 -2.849438 -0.044069 1.981533 17 16 0 1.627847 -0.025599 0.426467 18 8 0 1.976231 -1.397089 0.605346 19 8 0 0.753177 0.853444 1.218679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487691 0.000000 3 C 2.511160 1.486972 0.000000 4 C 2.750719 2.505245 1.479410 0.000000 5 C 2.402000 2.866691 2.478393 1.387249 0.000000 6 C 1.392863 2.489400 2.883530 2.418955 1.410019 7 H 1.091715 2.211457 3.488131 3.828261 3.397365 8 H 3.837279 3.481572 2.192007 1.090444 2.155570 9 H 3.387845 3.953054 3.454880 2.156158 1.090423 10 H 2.161071 3.462694 3.964497 3.400409 2.170873 11 C 3.774724 2.490620 1.341377 2.460866 3.660810 12 H 4.232278 2.779005 2.138103 3.466951 4.574604 13 H 4.645625 3.488876 2.134574 2.729040 4.031843 14 C 2.458610 1.339986 2.498388 3.771408 4.184148 15 H 3.467683 2.135788 2.789072 4.232324 4.886128 16 H 2.722710 2.135896 3.495981 4.640767 4.831387 17 S 2.944857 3.042497 2.730218 2.325993 2.834817 18 O 4.025386 3.642007 3.050589 2.993893 3.936930 19 O 1.917860 2.498418 2.945841 2.871595 2.897487 6 7 8 9 10 6 C 0.000000 7 H 2.167235 0.000000 8 H 3.411238 4.908680 0.000000 9 H 2.164658 4.296892 2.493358 0.000000 10 H 1.084440 2.513247 4.306599 2.494147 0.000000 11 C 4.203979 4.668935 2.668771 4.514325 5.277360 12 H 4.901987 4.965491 3.747660 5.488810 5.958902 13 H 4.855234 5.607457 2.483620 4.696856 5.909261 14 C 3.658788 2.688163 4.664060 5.262164 4.507413 15 H 4.575713 3.767721 4.959206 5.947201 5.483429 16 H 4.021799 2.505343 5.604546 5.889298 4.681895 17 S 3.135874 3.630440 2.797031 3.524955 3.939006 18 O 4.401532 4.694952 3.113972 4.616803 5.294886 19 O 2.483046 2.297424 3.717839 3.739000 3.155666 11 12 13 14 15 11 C 0.000000 12 H 1.079602 0.000000 13 H 1.080035 1.800985 0.000000 14 C 2.975976 2.745501 4.056002 0.000000 15 H 2.746681 2.141736 3.774679 1.081562 0.000000 16 H 4.056539 3.774835 5.136555 1.080623 1.803818 17 S 3.636365 4.380973 4.032705 4.105182 4.682379 18 O 3.441355 4.061262 3.648943 4.452257 4.731598 19 O 4.085607 4.646875 4.776201 3.439510 4.265900 16 17 18 19 16 H 0.000000 17 S 4.739689 0.000000 18 O 5.197272 1.426308 0.000000 19 O 3.790291 1.471518 2.633807 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.903199 -1.392130 -0.535750 2 6 0 -1.419652 -0.004588 -0.390057 3 6 0 -0.776523 0.800242 0.682192 4 6 0 0.270147 0.097854 1.456652 5 6 0 0.217767 -1.282377 1.585805 6 6 0 -0.393530 -2.055830 0.577717 7 1 0 -1.195189 -1.941935 -1.432576 8 1 0 0.820654 0.699987 2.180147 9 1 0 0.748271 -1.782921 2.396387 10 1 0 -0.329280 -3.138112 0.601084 11 6 0 -1.117944 2.067757 0.958107 12 1 0 -1.881320 2.612367 0.423134 13 1 0 -0.648515 2.652458 1.735434 14 6 0 -2.405091 0.445113 -1.178880 15 1 0 -2.825090 1.438637 -1.099591 16 1 0 -2.860513 -0.146145 -1.960386 17 16 0 1.619775 0.123504 -0.437573 18 8 0 1.882806 1.511763 -0.632268 19 8 0 0.795036 -0.815093 -1.214879 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954113 1.1016511 0.9365292 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5556736963 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\alternate diels alder exo guess TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000065 0.000097 -0.000552 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953540784383E-02 A.U. after 11 cycles NFock= 10 Conv=0.87D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006941 -0.000003149 0.000006548 2 6 0.000002217 -0.000001326 0.000005563 3 6 0.000002931 -0.000003226 0.000003089 4 6 0.000000144 0.000001130 -0.000001361 5 6 -0.000004869 0.000011081 0.000003244 6 6 0.000005211 -0.000001051 -0.000011434 7 1 -0.000000159 0.000001242 0.000000438 8 1 -0.000000925 -0.000000345 -0.000000666 9 1 -0.000000663 -0.000000006 -0.000000167 10 1 -0.000000504 -0.000000261 -0.000000593 11 6 -0.000000748 0.000001417 0.000001109 12 1 0.000000392 0.000000087 0.000000343 13 1 0.000000128 -0.000000011 -0.000000059 14 6 -0.000002763 0.000001198 -0.000004634 15 1 0.000000141 0.000000045 -0.000000251 16 1 0.000000152 0.000000027 0.000000152 17 16 0.000016478 -0.000007728 -0.000001913 18 8 -0.000001635 -0.000004384 0.000000739 19 8 -0.000008587 0.000005259 -0.000000150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016478 RMS 0.000004155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022470 RMS 0.000004065 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06460 0.00205 0.01068 0.01151 0.01309 Eigenvalues --- 0.01672 0.01793 0.01918 0.01975 0.02072 Eigenvalues --- 0.02422 0.02906 0.04020 0.04416 0.04563 Eigenvalues --- 0.05189 0.06729 0.07870 0.08477 0.08553 Eigenvalues --- 0.08596 0.10197 0.10444 0.10683 0.10805 Eigenvalues --- 0.10914 0.13764 0.14696 0.14873 0.15804 Eigenvalues --- 0.17977 0.21108 0.26027 0.26409 0.26847 Eigenvalues --- 0.26902 0.27274 0.27933 0.28023 0.28083 Eigenvalues --- 0.30901 0.36960 0.37462 0.39318 0.45764 Eigenvalues --- 0.50347 0.57459 0.61573 0.72810 0.75621 Eigenvalues --- 0.77295 Eigenvectors required to have negative eigenvalues: R4 D24 D32 R19 D7 1 -0.78425 -0.19311 0.18806 0.18550 -0.16905 D33 D1 R11 R2 D26 1 0.16106 0.14931 -0.14474 0.13584 -0.13394 RFO step: Lambda0=2.444919267D-13 Lambda=-1.35522428D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00039284 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81133 0.00000 0.00000 0.00000 0.00000 2.81133 R2 2.63213 0.00001 0.00000 0.00001 0.00001 2.63214 R3 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R4 3.62423 0.00001 0.00000 -0.00001 -0.00001 3.62422 R5 2.80997 0.00000 0.00000 0.00000 0.00000 2.80997 R6 2.53221 0.00000 0.00000 0.00000 0.00000 2.53220 R7 2.79568 0.00000 0.00000 0.00000 0.00000 2.79568 R8 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R9 2.62152 0.00000 0.00000 0.00000 0.00000 2.62152 R10 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R11 2.66455 -0.00001 0.00000 -0.00002 -0.00002 2.66453 R12 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R13 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R14 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R15 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R16 2.04386 0.00000 0.00000 0.00000 0.00000 2.04385 R17 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R18 2.69533 0.00000 0.00000 0.00001 0.00001 2.69534 R19 2.78077 0.00002 0.00000 0.00002 0.00002 2.78079 A1 2.08652 0.00000 0.00000 -0.00005 -0.00005 2.08647 A2 2.04577 0.00000 0.00000 0.00002 0.00002 2.04579 A3 1.63229 -0.00001 0.00000 0.00006 0.00006 1.63235 A4 2.11133 0.00000 0.00000 0.00001 0.00001 2.11134 A5 1.67341 0.00001 0.00000 -0.00001 -0.00001 1.67340 A6 1.66841 0.00000 0.00000 0.00001 0.00001 1.66843 A7 2.01008 0.00000 0.00000 -0.00001 -0.00001 2.01007 A8 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A9 2.16629 0.00000 0.00000 0.00000 0.00000 2.16630 A10 2.01143 0.00000 0.00000 0.00001 0.00001 2.01143 A11 2.15279 0.00000 0.00000 -0.00002 -0.00002 2.15277 A12 2.11885 0.00000 0.00000 0.00001 0.00001 2.11887 A13 2.08794 0.00000 0.00000 0.00004 0.00004 2.08798 A14 2.02900 0.00000 0.00000 -0.00001 -0.00001 2.02899 A15 2.10214 0.00000 0.00000 -0.00001 -0.00001 2.10212 A16 2.08929 0.00000 0.00000 0.00001 0.00001 2.08930 A17 2.10314 0.00000 0.00000 -0.00001 -0.00001 2.10313 A18 2.08356 0.00000 0.00000 0.00000 0.00000 2.08356 A19 2.05872 0.00000 0.00000 0.00000 0.00000 2.05872 A20 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A21 2.10175 0.00000 0.00000 0.00000 0.00000 2.10176 A22 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A23 2.15193 0.00000 0.00000 0.00000 0.00000 2.15194 A24 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A25 2.15401 0.00000 0.00000 0.00000 0.00000 2.15400 A26 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A27 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A28 2.28112 0.00000 0.00000 -0.00004 -0.00004 2.28108 A29 2.09572 0.00002 0.00000 0.00012 0.00012 2.09584 D1 0.51158 0.00000 0.00000 0.00036 0.00036 0.51194 D2 -2.61804 0.00000 0.00000 0.00053 0.00053 -2.61752 D3 -2.92543 0.00000 0.00000 0.00030 0.00030 -2.92514 D4 0.22813 0.00000 0.00000 0.00046 0.00046 0.22860 D5 -1.21269 0.00000 0.00000 0.00034 0.00034 -1.21235 D6 1.94087 0.00000 0.00000 0.00051 0.00051 1.94138 D7 -0.53175 0.00000 0.00000 -0.00005 -0.00005 -0.53181 D8 2.77185 0.00000 0.00000 -0.00007 -0.00007 2.77178 D9 2.91659 0.00000 0.00000 0.00001 0.00001 2.91659 D10 -0.06299 0.00000 0.00000 -0.00001 -0.00001 -0.06300 D11 1.16880 0.00000 0.00000 0.00000 0.00000 1.16880 D12 -1.81078 0.00000 0.00000 -0.00002 -0.00002 -1.81079 D13 0.97756 0.00000 0.00000 -0.00006 -0.00006 0.97749 D14 -1.12036 0.00000 0.00000 -0.00002 -0.00002 -1.12039 D15 3.03357 0.00000 0.00000 -0.00003 -0.00003 3.03354 D16 -0.01243 0.00000 0.00000 -0.00049 -0.00049 -0.01292 D17 -3.13795 0.00000 0.00000 -0.00052 -0.00052 -3.13847 D18 3.11673 -0.00001 0.00000 -0.00067 -0.00067 3.11607 D19 -0.00879 0.00000 0.00000 -0.00069 -0.00069 -0.00948 D20 3.12232 0.00000 0.00000 -0.00012 -0.00012 3.12219 D21 -0.02138 0.00000 0.00000 -0.00013 -0.00013 -0.02151 D22 -0.00619 0.00000 0.00000 0.00006 0.00006 -0.00613 D23 3.13330 0.00000 0.00000 0.00005 0.00005 3.13335 D24 -0.47664 0.00000 0.00000 0.00037 0.00037 -0.47627 D25 3.04002 0.00000 0.00000 0.00033 0.00033 3.04035 D26 2.64923 0.00000 0.00000 0.00039 0.00039 2.64962 D27 -0.11730 0.00000 0.00000 0.00035 0.00035 -0.11695 D28 -0.00744 0.00000 0.00000 -0.00004 -0.00004 -0.00749 D29 -3.13873 0.00000 0.00000 -0.00001 -0.00001 -3.13874 D30 -3.13201 0.00000 0.00000 -0.00007 -0.00007 -3.13208 D31 0.01988 0.00000 0.00000 -0.00003 -0.00003 0.01985 D32 0.49164 0.00000 0.00000 -0.00007 -0.00007 0.49157 D33 -2.77938 0.00000 0.00000 -0.00006 -0.00006 -2.77944 D34 -3.04093 0.00000 0.00000 -0.00002 -0.00002 -3.04095 D35 -0.02876 0.00000 0.00000 -0.00001 -0.00001 -0.02877 D36 0.02241 0.00000 0.00000 -0.00008 -0.00008 0.02233 D37 3.00290 0.00000 0.00000 -0.00007 -0.00007 3.00283 D38 -2.99122 0.00000 0.00000 -0.00010 -0.00010 -2.99131 D39 -0.01073 0.00000 0.00000 -0.00008 -0.00008 -0.01081 D40 -1.84507 0.00000 0.00000 0.00015 0.00015 -1.84492 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001087 0.001800 YES RMS Displacement 0.000393 0.001200 YES Predicted change in Energy=-6.775994D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4877 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3929 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0917 -DE/DX = 0.0 ! ! R4 R(1,19) 1.9179 -DE/DX = 0.0 ! ! R5 R(2,3) 1.487 -DE/DX = 0.0 ! ! R6 R(2,14) 1.34 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4794 -DE/DX = 0.0 ! ! R8 R(3,11) 1.3414 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3872 -DE/DX = 0.0 ! ! R10 R(4,8) 1.0904 -DE/DX = 0.0 ! ! R11 R(5,6) 1.41 -DE/DX = 0.0 ! ! R12 R(5,9) 1.0904 -DE/DX = 0.0 ! ! R13 R(6,10) 1.0844 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0796 -DE/DX = 0.0 ! ! R15 R(11,13) 1.08 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0816 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0806 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4263 -DE/DX = 0.0 ! ! R19 R(17,19) 1.4715 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.5487 -DE/DX = 0.0 ! ! A2 A(2,1,7) 117.2139 -DE/DX = 0.0 ! ! A3 A(2,1,19) 93.5233 -DE/DX = 0.0 ! ! A4 A(6,1,7) 120.9705 -DE/DX = 0.0 ! ! A5 A(6,1,19) 95.8793 -DE/DX = 0.0 ! ! A6 A(7,1,19) 95.5931 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.169 -DE/DX = 0.0 ! ! A8 A(1,2,14) 120.7076 -DE/DX = 0.0 ! ! A9 A(3,2,14) 124.1195 -DE/DX = 0.0 ! ! A10 A(2,3,4) 115.2463 -DE/DX = 0.0 ! ! A11 A(2,3,11) 123.3457 -DE/DX = 0.0 ! ! A12 A(4,3,11) 121.4014 -DE/DX = 0.0 ! ! A13 A(3,4,5) 119.63 -DE/DX = 0.0 ! ! A14 A(3,4,8) 116.2531 -DE/DX = 0.0 ! ! A15 A(5,4,8) 120.4435 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.7076 -DE/DX = 0.0 ! ! A17 A(4,5,9) 120.5009 -DE/DX = 0.0 ! ! A18 A(6,5,9) 119.3791 -DE/DX = 0.0 ! ! A19 A(1,6,5) 117.9559 -DE/DX = 0.0 ! ! A20 A(1,6,10) 120.9611 -DE/DX = 0.0 ! ! A21 A(5,6,10) 120.4216 -DE/DX = 0.0 ! ! A22 A(3,11,12) 123.6918 -DE/DX = 0.0 ! ! A23 A(3,11,13) 123.2968 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.0091 -DE/DX = 0.0 ! ! A25 A(2,14,15) 123.4155 -DE/DX = 0.0 ! ! A26 A(2,14,16) 123.5074 -DE/DX = 0.0 ! ! A27 A(15,14,16) 113.0771 -DE/DX = 0.0 ! ! A28 A(18,17,19) 130.6986 -DE/DX = 0.0 ! ! A29 A(1,19,17) 120.0758 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 29.3113 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) -150.0029 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -167.6149 -DE/DX = 0.0 ! ! D4 D(7,1,2,14) 13.0709 -DE/DX = 0.0 ! ! D5 D(19,1,2,3) -69.4823 -DE/DX = 0.0 ! ! D6 D(19,1,2,14) 111.2035 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -30.4673 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 158.8156 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) 167.1081 -DE/DX = 0.0 ! ! D10 D(7,1,6,10) -3.609 -DE/DX = 0.0 ! ! D11 D(19,1,6,5) 66.9671 -DE/DX = 0.0 ! ! D12 D(19,1,6,10) -103.75 -DE/DX = 0.0 ! ! D13 D(2,1,19,17) 56.01 -DE/DX = 0.0 ! ! D14 D(6,1,19,17) -64.192 -DE/DX = 0.0 ! ! D15 D(7,1,19,17) 173.8109 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -0.712 -DE/DX = 0.0 ! ! D17 D(1,2,3,11) -179.7916 -DE/DX = 0.0 ! ! D18 D(14,2,3,4) 178.5757 -DE/DX = 0.0 ! ! D19 D(14,2,3,11) -0.5038 -DE/DX = 0.0 ! ! D20 D(1,2,14,15) 178.8956 -DE/DX = 0.0 ! ! D21 D(1,2,14,16) -1.2247 -DE/DX = 0.0 ! ! D22 D(3,2,14,15) -0.3546 -DE/DX = 0.0 ! ! D23 D(3,2,14,16) 179.5251 -DE/DX = 0.0 ! ! D24 D(2,3,4,5) -27.3096 -DE/DX = 0.0 ! ! D25 D(2,3,4,8) 174.1801 -DE/DX = 0.0 ! ! D26 D(11,3,4,5) 151.7895 -DE/DX = 0.0 ! ! D27 D(11,3,4,8) -6.7207 -DE/DX = 0.0 ! ! D28 D(2,3,11,12) -0.4264 -DE/DX = 0.0 ! ! D29 D(2,3,11,13) -179.8361 -DE/DX = 0.0 ! ! D30 D(4,3,11,12) -179.451 -DE/DX = 0.0 ! ! D31 D(4,3,11,13) 1.1393 -DE/DX = 0.0 ! ! D32 D(3,4,5,6) 28.1687 -DE/DX = 0.0 ! ! D33 D(3,4,5,9) -159.2467 -DE/DX = 0.0 ! ! D34 D(8,4,5,6) -174.2324 -DE/DX = 0.0 ! ! D35 D(8,4,5,9) -1.6478 -DE/DX = 0.0 ! ! D36 D(4,5,6,1) 1.2842 -DE/DX = 0.0 ! ! D37 D(4,5,6,10) 172.0535 -DE/DX = 0.0 ! ! D38 D(9,5,6,1) -171.3841 -DE/DX = 0.0 ! ! D39 D(9,5,6,10) -0.6148 -DE/DX = 0.0 ! ! D40 D(18,17,19,1) -105.7146 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.981869 1.332564 0.556676 2 6 0 -1.414008 -0.082372 0.400355 3 6 0 -0.730871 -0.836098 -0.684222 4 6 0 0.265520 -0.063792 -1.458433 5 6 0 0.128353 1.311876 -1.573250 6 6 0 -0.521565 2.036846 -0.553358 7 1 0 -1.300280 1.854835 1.460937 8 1 0 0.846395 -0.624233 -2.191615 9 1 0 0.621564 1.851642 -2.382211 10 1 0 -0.523434 3.121209 -0.566184 11 6 0 -0.996547 -2.119313 -0.970698 12 1 0 -1.721501 -2.714566 -0.436231 13 1 0 -0.498045 -2.666769 -1.756995 14 6 0 -2.364549 -0.598883 1.191083 15 1 0 -2.723900 -1.615322 1.104513 16 1 0 -2.849438 -0.044069 1.981533 17 16 0 1.627847 -0.025599 0.426467 18 8 0 1.976231 -1.397089 0.605346 19 8 0 0.753177 0.853444 1.218679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487691 0.000000 3 C 2.511160 1.486972 0.000000 4 C 2.750719 2.505245 1.479410 0.000000 5 C 2.402000 2.866691 2.478393 1.387249 0.000000 6 C 1.392863 2.489400 2.883530 2.418955 1.410019 7 H 1.091715 2.211457 3.488131 3.828261 3.397365 8 H 3.837279 3.481572 2.192007 1.090444 2.155570 9 H 3.387845 3.953054 3.454880 2.156158 1.090423 10 H 2.161071 3.462694 3.964497 3.400409 2.170873 11 C 3.774724 2.490620 1.341377 2.460866 3.660810 12 H 4.232278 2.779005 2.138103 3.466951 4.574604 13 H 4.645625 3.488876 2.134574 2.729040 4.031843 14 C 2.458610 1.339986 2.498388 3.771408 4.184148 15 H 3.467683 2.135788 2.789072 4.232324 4.886128 16 H 2.722710 2.135896 3.495981 4.640767 4.831387 17 S 2.944857 3.042497 2.730218 2.325993 2.834817 18 O 4.025386 3.642007 3.050589 2.993893 3.936930 19 O 1.917860 2.498418 2.945841 2.871595 2.897487 6 7 8 9 10 6 C 0.000000 7 H 2.167235 0.000000 8 H 3.411238 4.908680 0.000000 9 H 2.164658 4.296892 2.493358 0.000000 10 H 1.084440 2.513247 4.306599 2.494147 0.000000 11 C 4.203979 4.668935 2.668771 4.514325 5.277360 12 H 4.901987 4.965491 3.747660 5.488810 5.958902 13 H 4.855234 5.607457 2.483620 4.696856 5.909261 14 C 3.658788 2.688163 4.664060 5.262164 4.507413 15 H 4.575713 3.767721 4.959206 5.947201 5.483429 16 H 4.021799 2.505343 5.604546 5.889298 4.681895 17 S 3.135874 3.630440 2.797031 3.524955 3.939006 18 O 4.401532 4.694952 3.113972 4.616803 5.294886 19 O 2.483046 2.297424 3.717839 3.739000 3.155666 11 12 13 14 15 11 C 0.000000 12 H 1.079602 0.000000 13 H 1.080035 1.800985 0.000000 14 C 2.975976 2.745501 4.056002 0.000000 15 H 2.746681 2.141736 3.774679 1.081562 0.000000 16 H 4.056539 3.774835 5.136555 1.080623 1.803818 17 S 3.636365 4.380973 4.032705 4.105182 4.682379 18 O 3.441355 4.061262 3.648943 4.452257 4.731598 19 O 4.085607 4.646875 4.776201 3.439510 4.265900 16 17 18 19 16 H 0.000000 17 S 4.739689 0.000000 18 O 5.197272 1.426308 0.000000 19 O 3.790291 1.471518 2.633807 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.903199 -1.392130 -0.535750 2 6 0 -1.419652 -0.004588 -0.390057 3 6 0 -0.776523 0.800242 0.682192 4 6 0 0.270147 0.097854 1.456652 5 6 0 0.217767 -1.282377 1.585805 6 6 0 -0.393530 -2.055830 0.577717 7 1 0 -1.195189 -1.941935 -1.432576 8 1 0 0.820654 0.699987 2.180147 9 1 0 0.748271 -1.782921 2.396387 10 1 0 -0.329280 -3.138112 0.601084 11 6 0 -1.117944 2.067757 0.958107 12 1 0 -1.881320 2.612367 0.423134 13 1 0 -0.648515 2.652458 1.735434 14 6 0 -2.405091 0.445113 -1.178880 15 1 0 -2.825090 1.438637 -1.099591 16 1 0 -2.860513 -0.146145 -1.960386 17 16 0 1.619775 0.123504 -0.437573 18 8 0 1.882806 1.511763 -0.632268 19 8 0 0.795036 -0.815093 -1.214879 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954113 1.1016511 0.9365292 ********************************************************************** 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 -- -1.16841 -1.10720 -1.07131 -1.01436 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84810 -0.77213 -0.74855 -0.71659 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58672 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52507 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45401 -0.44349 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40268 -0.36912 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02235 0.02839 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10159 0.13393 0.13873 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17305 0.18841 0.19593 0.20803 Alpha virt. eigenvalues -- 0.20986 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22700 0.22841 0.23894 0.27505 0.28504 Alpha virt. eigenvalues -- 0.29044 0.29772 0.32660 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.877255 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.021872 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.930406 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.345791 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.005672 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.339793 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.856826 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.832230 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.863391 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.833273 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.358025 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841049 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.838984 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.319849 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838875 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.843403 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.830060 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.612420 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.610824 Mulliken charges: 1 1 C 0.122745 2 C -0.021872 3 C 0.069594 4 C -0.345791 5 C -0.005672 6 C -0.339793 7 H 0.143174 8 H 0.167770 9 H 0.136609 10 H 0.166727 11 C -0.358025 12 H 0.158951 13 H 0.161016 14 C -0.319849 15 H 0.161125 16 H 0.156597 17 S 1.169940 18 O -0.612420 19 O -0.610824 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.265919 2 C -0.021872 3 C 0.069594 4 C -0.178021 5 C 0.130937 6 C -0.173067 11 C -0.038059 14 C -0.002127 17 S 1.169940 18 O -0.612420 19 O -0.610824 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6153 Y= -1.0779 Z= 1.4844 Tot= 1.9349 N-N= 3.495556736963D+02 E-N=-6.274450577638D+02 KE=-3.453931193398D+01 1|1| IMPERIAL COLLEGE-CHWS-122|FTS|RPM6|ZDO|C8H8O2S1|TP1414|21-Feb-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||alternate diels alder exo frozen guess TS PM6||0,1|C,-0.9 818693513,1.3325640803,0.5566761951|C,-1.4140075463,-0.0823724299,0.40 03552593|C,-0.7308713487,-0.8360981977,-0.6842217275|C,0.2655195415,-0 .0637920012,-1.458433165|C,0.1283527149,1.3118761086,-1.5732495418|C,- 0.5215647825,2.0368462129,-0.5533575675|H,-1.3002803353,1.8548351095,1 .460937214|H,0.8463953433,-0.6242332017,-2.1916153455|H,0.6215636364,1 .8516417978,-2.3822105|H,-0.5234343408,3.1212085263,-0.5661842739|C,-0 .9965465529,-2.119313121,-0.9706979908|H,-1.7215013161,-2.7145655003,- 0.4362312904|H,-0.4980454159,-2.6667691163,-1.7569953885|C,-2.36454888 09,-0.5988827165,1.1910830147|H,-2.723899849,-1.6153216428,1.104513417 5|H,-2.8494380953,-0.0440689135,1.9815328156|S,1.6278472471,-0.0255988 948,0.4264665486|O,1.9762306046,-1.3970891145,0.6053455267|O,0.7531767 271,0.8534440149,1.2186787994||Version=EM64W-G09RevD.01|State=1-A|HF=0 .0095354|RMSD=8.689e-009|RMSF=4.155e-006|Dipole=-0.2716446,0.4141825,- 0.5780752|PG=C01 [X(C8H8O2S1)]||@ In the beginning the Universe was created. This has made a lot of people very angry and been widely regarded as a bad move. -D.Adams Job cpu time: 0 days 0 hours 0 minutes 35.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 21 13:49:50 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=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=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\alternate diels alder exo guess TS PM6.chk" --------------------------------------------- alternate diels alder exo frozen guess TS PM6 --------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.9818693513,1.3325640803,0.5566761951 C,0,-1.4140075463,-0.0823724299,0.4003552593 C,0,-0.7308713487,-0.8360981977,-0.6842217275 C,0,0.2655195415,-0.0637920012,-1.458433165 C,0,0.1283527149,1.3118761086,-1.5732495418 C,0,-0.5215647825,2.0368462129,-0.5533575675 H,0,-1.3002803353,1.8548351095,1.460937214 H,0,0.8463953433,-0.6242332017,-2.1916153455 H,0,0.6215636364,1.8516417978,-2.3822105 H,0,-0.5234343408,3.1212085263,-0.5661842739 C,0,-0.9965465529,-2.119313121,-0.9706979908 H,0,-1.7215013161,-2.7145655003,-0.4362312904 H,0,-0.4980454159,-2.6667691163,-1.7569953885 C,0,-2.3645488809,-0.5988827165,1.1910830147 H,0,-2.723899849,-1.6153216428,1.1045134175 H,0,-2.8494380953,-0.0440689135,1.9815328156 S,0,1.6278472471,-0.0255988948,0.4264665486 O,0,1.9762306046,-1.3970891145,0.6053455267 O,0,0.7531767271,0.8534440149,1.2186787994 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4877 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3929 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0917 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.9179 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.487 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.34 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4794 calculate D2E/DX2 analytically ! ! R8 R(3,11) 1.3414 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3872 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.0904 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.41 calculate D2E/DX2 analytically ! ! R12 R(5,9) 1.0904 calculate D2E/DX2 analytically ! ! R13 R(6,10) 1.0844 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0796 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.08 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0816 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0806 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4263 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.4715 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.5487 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 117.2139 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 93.5233 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 120.9705 calculate D2E/DX2 analytically ! ! A5 A(6,1,19) 95.8793 calculate D2E/DX2 analytically ! ! A6 A(7,1,19) 95.5931 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 115.169 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 120.7076 calculate D2E/DX2 analytically ! ! A9 A(3,2,14) 124.1195 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 115.2463 calculate D2E/DX2 analytically ! ! A11 A(2,3,11) 123.3457 calculate D2E/DX2 analytically ! ! A12 A(4,3,11) 121.4014 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 119.63 calculate D2E/DX2 analytically ! ! A14 A(3,4,8) 116.2531 calculate D2E/DX2 analytically ! ! A15 A(5,4,8) 120.4435 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.7076 calculate D2E/DX2 analytically ! ! A17 A(4,5,9) 120.5009 calculate D2E/DX2 analytically ! ! A18 A(6,5,9) 119.3791 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 117.9559 calculate D2E/DX2 analytically ! ! A20 A(1,6,10) 120.9611 calculate D2E/DX2 analytically ! ! A21 A(5,6,10) 120.4216 calculate D2E/DX2 analytically ! ! A22 A(3,11,12) 123.6918 calculate D2E/DX2 analytically ! ! A23 A(3,11,13) 123.2968 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 113.0091 calculate D2E/DX2 analytically ! ! A25 A(2,14,15) 123.4155 calculate D2E/DX2 analytically ! ! A26 A(2,14,16) 123.5074 calculate D2E/DX2 analytically ! ! A27 A(15,14,16) 113.0771 calculate D2E/DX2 analytically ! ! A28 A(18,17,19) 130.6986 calculate D2E/DX2 analytically ! ! A29 A(1,19,17) 120.0758 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 29.3113 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,14) -150.0029 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -167.6149 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,14) 13.0709 calculate D2E/DX2 analytically ! ! D5 D(19,1,2,3) -69.4823 calculate D2E/DX2 analytically ! ! D6 D(19,1,2,14) 111.2035 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -30.4673 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) 158.8156 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) 167.1081 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,10) -3.609 calculate D2E/DX2 analytically ! ! D11 D(19,1,6,5) 66.9671 calculate D2E/DX2 analytically ! ! D12 D(19,1,6,10) -103.75 calculate D2E/DX2 analytically ! ! D13 D(2,1,19,17) 56.01 calculate D2E/DX2 analytically ! ! D14 D(6,1,19,17) -64.192 calculate D2E/DX2 analytically ! ! D15 D(7,1,19,17) 173.8109 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -0.712 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,11) -179.7916 calculate D2E/DX2 analytically ! ! D18 D(14,2,3,4) 178.5757 calculate D2E/DX2 analytically ! ! D19 D(14,2,3,11) -0.5038 calculate D2E/DX2 analytically ! ! D20 D(1,2,14,15) 178.8956 calculate D2E/DX2 analytically ! ! D21 D(1,2,14,16) -1.2247 calculate D2E/DX2 analytically ! ! D22 D(3,2,14,15) -0.3546 calculate D2E/DX2 analytically ! ! D23 D(3,2,14,16) 179.5251 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,5) -27.3096 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,8) 174.1801 calculate D2E/DX2 analytically ! ! D26 D(11,3,4,5) 151.7895 calculate D2E/DX2 analytically ! ! D27 D(11,3,4,8) -6.7207 calculate D2E/DX2 analytically ! ! D28 D(2,3,11,12) -0.4264 calculate D2E/DX2 analytically ! ! D29 D(2,3,11,13) -179.8361 calculate D2E/DX2 analytically ! ! D30 D(4,3,11,12) -179.451 calculate D2E/DX2 analytically ! ! D31 D(4,3,11,13) 1.1393 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,6) 28.1687 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,9) -159.2467 calculate D2E/DX2 analytically ! ! D34 D(8,4,5,6) -174.2324 calculate D2E/DX2 analytically ! ! D35 D(8,4,5,9) -1.6478 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,1) 1.2842 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,10) 172.0535 calculate D2E/DX2 analytically ! ! D38 D(9,5,6,1) -171.3841 calculate D2E/DX2 analytically ! ! D39 D(9,5,6,10) -0.6148 calculate D2E/DX2 analytically ! ! D40 D(18,17,19,1) -105.7146 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.981869 1.332564 0.556676 2 6 0 -1.414008 -0.082372 0.400355 3 6 0 -0.730871 -0.836098 -0.684222 4 6 0 0.265520 -0.063792 -1.458433 5 6 0 0.128353 1.311876 -1.573250 6 6 0 -0.521565 2.036846 -0.553358 7 1 0 -1.300280 1.854835 1.460937 8 1 0 0.846395 -0.624233 -2.191615 9 1 0 0.621564 1.851642 -2.382211 10 1 0 -0.523434 3.121209 -0.566184 11 6 0 -0.996547 -2.119313 -0.970698 12 1 0 -1.721501 -2.714566 -0.436231 13 1 0 -0.498045 -2.666769 -1.756995 14 6 0 -2.364549 -0.598883 1.191083 15 1 0 -2.723900 -1.615322 1.104513 16 1 0 -2.849438 -0.044069 1.981533 17 16 0 1.627847 -0.025599 0.426467 18 8 0 1.976231 -1.397089 0.605346 19 8 0 0.753177 0.853444 1.218679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487691 0.000000 3 C 2.511160 1.486972 0.000000 4 C 2.750719 2.505245 1.479410 0.000000 5 C 2.402000 2.866691 2.478393 1.387249 0.000000 6 C 1.392863 2.489400 2.883530 2.418955 1.410019 7 H 1.091715 2.211457 3.488131 3.828261 3.397365 8 H 3.837279 3.481572 2.192007 1.090444 2.155570 9 H 3.387845 3.953054 3.454880 2.156158 1.090423 10 H 2.161071 3.462694 3.964497 3.400409 2.170873 11 C 3.774724 2.490620 1.341377 2.460866 3.660810 12 H 4.232278 2.779005 2.138103 3.466951 4.574604 13 H 4.645625 3.488876 2.134574 2.729040 4.031843 14 C 2.458610 1.339986 2.498388 3.771408 4.184148 15 H 3.467683 2.135788 2.789072 4.232324 4.886128 16 H 2.722710 2.135896 3.495981 4.640767 4.831387 17 S 2.944857 3.042497 2.730218 2.325993 2.834817 18 O 4.025386 3.642007 3.050589 2.993893 3.936930 19 O 1.917860 2.498418 2.945841 2.871595 2.897487 6 7 8 9 10 6 C 0.000000 7 H 2.167235 0.000000 8 H 3.411238 4.908680 0.000000 9 H 2.164658 4.296892 2.493358 0.000000 10 H 1.084440 2.513247 4.306599 2.494147 0.000000 11 C 4.203979 4.668935 2.668771 4.514325 5.277360 12 H 4.901987 4.965491 3.747660 5.488810 5.958902 13 H 4.855234 5.607457 2.483620 4.696856 5.909261 14 C 3.658788 2.688163 4.664060 5.262164 4.507413 15 H 4.575713 3.767721 4.959206 5.947201 5.483429 16 H 4.021799 2.505343 5.604546 5.889298 4.681895 17 S 3.135874 3.630440 2.797031 3.524955 3.939006 18 O 4.401532 4.694952 3.113972 4.616803 5.294886 19 O 2.483046 2.297424 3.717839 3.739000 3.155666 11 12 13 14 15 11 C 0.000000 12 H 1.079602 0.000000 13 H 1.080035 1.800985 0.000000 14 C 2.975976 2.745501 4.056002 0.000000 15 H 2.746681 2.141736 3.774679 1.081562 0.000000 16 H 4.056539 3.774835 5.136555 1.080623 1.803818 17 S 3.636365 4.380973 4.032705 4.105182 4.682379 18 O 3.441355 4.061262 3.648943 4.452257 4.731598 19 O 4.085607 4.646875 4.776201 3.439510 4.265900 16 17 18 19 16 H 0.000000 17 S 4.739689 0.000000 18 O 5.197272 1.426308 0.000000 19 O 3.790291 1.471518 2.633807 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.903199 -1.392130 -0.535750 2 6 0 -1.419652 -0.004588 -0.390057 3 6 0 -0.776523 0.800242 0.682192 4 6 0 0.270147 0.097854 1.456652 5 6 0 0.217767 -1.282377 1.585805 6 6 0 -0.393530 -2.055830 0.577717 7 1 0 -1.195189 -1.941935 -1.432576 8 1 0 0.820654 0.699987 2.180147 9 1 0 0.748271 -1.782921 2.396387 10 1 0 -0.329280 -3.138112 0.601084 11 6 0 -1.117944 2.067757 0.958107 12 1 0 -1.881320 2.612367 0.423134 13 1 0 -0.648515 2.652458 1.735434 14 6 0 -2.405091 0.445113 -1.178880 15 1 0 -2.825090 1.438637 -1.099591 16 1 0 -2.860513 -0.146145 -1.960386 17 16 0 1.619775 0.123504 -0.437573 18 8 0 1.882806 1.511763 -0.632268 19 8 0 0.795036 -0.815093 -1.214879 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954113 1.1016511 0.9365292 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5556736963 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\alternate diels alder exo guess TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953540784747E-02 A.U. after 2 cycles NFock= 1 Conv=0.10D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.00D-01 Max=3.33D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=9.18D-02 Max=9.82D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.44D-02 Max=2.81D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.77D-03 Max=6.28D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=2.14D-03 Max=1.99D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=6.02D-04 Max=4.57D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.71D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.71D-05 Max=4.49D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.23D-05 Max=1.19D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 50 RMS=3.18D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=7.24D-07 Max=6.44D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.21D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.78D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=6.26D-09 Max=4.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16841 -1.10720 -1.07131 -1.01436 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84810 -0.77213 -0.74855 -0.71659 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58672 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52507 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45401 -0.44349 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40268 -0.36912 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02235 0.02839 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10159 0.13393 0.13873 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17305 0.18841 0.19593 0.20803 Alpha virt. eigenvalues -- 0.20986 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22700 0.22841 0.23894 0.27505 0.28504 Alpha virt. eigenvalues -- 0.29044 0.29772 0.32660 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.877255 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.021872 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.930406 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.345791 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.005672 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.339793 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.856826 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.832230 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.863391 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.833273 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.358025 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841049 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.838984 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.319849 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838875 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.843403 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.830060 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.612420 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.610824 Mulliken charges: 1 1 C 0.122745 2 C -0.021872 3 C 0.069594 4 C -0.345791 5 C -0.005672 6 C -0.339793 7 H 0.143174 8 H 0.167770 9 H 0.136609 10 H 0.166727 11 C -0.358025 12 H 0.158951 13 H 0.161016 14 C -0.319849 15 H 0.161125 16 H 0.156597 17 S 1.169940 18 O -0.612420 19 O -0.610824 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.265919 2 C -0.021872 3 C 0.069594 4 C -0.178021 5 C 0.130937 6 C -0.173066 11 C -0.038059 14 C -0.002127 17 S 1.169940 18 O -0.612420 19 O -0.610824 APT charges: 1 1 C 0.317561 2 C -0.021343 3 C 0.124551 4 C -0.604725 5 C 0.315973 6 C -0.749242 7 H 0.142616 8 H 0.180115 9 H 0.156106 10 H 0.217135 11 C -0.441907 12 H 0.158402 13 H 0.213622 14 C -0.384171 15 H 0.162698 16 H 0.211952 17 S 1.197216 18 O -0.678052 19 O -0.518502 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.460177 2 C -0.021343 3 C 0.124551 4 C -0.424611 5 C 0.472079 6 C -0.532108 11 C -0.069883 14 C -0.009520 17 S 1.197216 18 O -0.678052 19 O -0.518502 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6153 Y= -1.0779 Z= 1.4844 Tot= 1.9349 N-N= 3.495556736963D+02 E-N=-6.274450577396D+02 KE=-3.453931193456D+01 Exact polarizability: 93.829 11.183 130.089 19.071 6.234 92.227 Approx polarizability: 69.727 17.888 123.312 17.776 5.517 75.232 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -482.8474 -1.6490 -1.3626 -0.0468 0.0468 0.4060 Low frequencies --- 1.9017 53.3873 97.5768 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 31.9014851 14.0360626 46.6140039 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -482.8474 53.3873 97.5768 Red. masses -- 9.3138 4.0848 6.4757 Frc consts -- 1.2794 0.0069 0.0363 IR Inten -- 36.8284 0.2384 1.9934 Atom AN X Y Z X Y Z X Y Z 1 6 0.45 0.19 -0.25 -0.02 0.00 0.06 0.02 -0.01 -0.03 2 6 0.02 0.04 -0.02 0.07 0.04 -0.02 0.06 0.00 0.00 3 6 0.01 0.02 0.00 -0.01 -0.01 0.07 0.11 -0.02 -0.01 4 6 0.24 0.05 -0.29 0.05 0.01 0.01 -0.02 -0.11 0.07 5 6 -0.02 -0.07 -0.05 0.04 0.01 0.03 -0.07 -0.11 0.02 6 6 0.07 0.02 0.07 -0.02 0.01 0.07 -0.05 -0.06 -0.03 7 1 0.31 0.08 -0.14 -0.06 -0.03 0.08 0.03 0.03 -0.06 8 1 0.11 -0.02 -0.13 0.08 0.02 -0.03 -0.04 -0.16 0.13 9 1 -0.22 0.06 0.16 0.07 0.02 0.01 -0.13 -0.16 0.03 10 1 -0.28 0.01 0.07 -0.07 0.01 0.10 -0.07 -0.07 -0.07 11 6 -0.01 0.00 0.02 -0.15 -0.08 0.21 0.32 0.06 -0.14 12 1 -0.05 -0.01 0.06 -0.21 -0.10 0.28 0.45 0.16 -0.24 13 1 0.01 0.01 0.00 -0.21 -0.12 0.28 0.38 0.05 -0.17 14 6 -0.02 -0.02 0.01 0.25 0.14 -0.19 0.07 0.05 0.02 15 1 -0.11 -0.06 0.09 0.35 0.19 -0.28 0.10 0.06 0.04 16 1 0.03 0.00 -0.03 0.32 0.17 -0.25 0.04 0.07 0.01 17 16 -0.07 -0.02 0.13 -0.02 -0.01 -0.04 -0.03 0.06 0.05 18 8 -0.04 -0.01 -0.01 -0.13 0.00 -0.14 -0.41 0.12 -0.07 19 8 -0.36 -0.13 0.14 0.00 -0.09 0.02 0.10 -0.09 0.08 4 5 6 A A A Frequencies -- 146.6864 181.2549 222.1795 Red. masses -- 6.8154 10.3149 5.5502 Frc consts -- 0.0864 0.1997 0.1614 IR Inten -- 5.2176 0.3200 14.9076 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.09 0.12 -0.04 0.06 0.00 0.22 0.10 -0.07 2 6 0.01 -0.07 0.03 -0.01 0.07 -0.04 0.08 0.05 0.04 3 6 0.04 -0.04 -0.01 0.02 0.10 -0.08 -0.06 0.05 0.12 4 6 0.06 -0.01 0.00 0.11 0.14 -0.15 -0.22 0.03 0.28 5 6 0.12 -0.01 0.04 0.12 0.16 -0.09 -0.03 0.02 0.09 6 6 0.08 -0.05 0.10 0.03 0.12 -0.01 0.22 0.05 -0.09 7 1 -0.12 -0.16 0.19 -0.07 0.04 0.02 0.19 0.12 -0.08 8 1 0.07 0.03 -0.04 0.18 0.20 -0.24 -0.30 0.02 0.34 9 1 0.18 0.04 0.03 0.20 0.18 -0.12 -0.07 0.00 0.10 10 1 0.10 -0.04 0.13 0.04 0.12 0.03 0.38 0.06 -0.21 11 6 0.14 0.02 -0.13 -0.12 0.04 0.03 -0.03 0.10 -0.01 12 1 0.16 0.01 -0.17 -0.23 -0.02 0.13 0.11 0.12 -0.20 13 1 0.21 0.07 -0.21 -0.11 0.05 0.02 -0.15 0.11 0.04 14 6 0.20 0.00 -0.17 -0.11 0.03 0.06 0.06 0.00 0.04 15 1 0.32 0.06 -0.32 -0.13 0.02 0.09 -0.07 -0.06 0.13 16 1 0.24 -0.01 -0.18 -0.18 0.00 0.12 0.17 0.02 -0.03 17 16 -0.14 0.01 -0.08 0.14 -0.21 -0.03 -0.05 -0.10 -0.05 18 8 0.00 0.03 0.33 -0.39 -0.03 0.39 -0.05 -0.11 -0.04 19 8 -0.25 0.14 -0.13 0.14 -0.14 -0.12 -0.04 -0.03 -0.16 7 8 9 A A A Frequencies -- 252.8412 296.5417 327.8692 Red. masses -- 4.6269 11.4240 3.0713 Frc consts -- 0.1743 0.5919 0.1945 IR Inten -- 13.9157 40.5940 16.2969 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 0.03 -0.01 0.00 0.05 -0.03 0.03 0.01 2 6 -0.13 -0.01 0.05 -0.03 -0.01 0.02 -0.01 0.05 -0.02 3 6 -0.10 -0.01 0.03 0.02 -0.02 -0.01 -0.02 0.06 -0.02 4 6 -0.02 0.02 -0.03 0.03 -0.02 -0.01 -0.01 0.03 -0.04 5 6 0.24 0.00 -0.16 -0.13 -0.01 0.11 0.02 0.04 -0.03 6 6 0.18 -0.01 -0.12 -0.07 0.00 0.07 0.02 0.03 -0.03 7 1 -0.21 0.01 0.05 0.11 0.00 0.01 -0.04 0.03 0.02 8 1 -0.10 0.04 0.03 0.02 -0.02 0.00 0.00 0.03 -0.04 9 1 0.47 0.01 -0.30 -0.29 -0.01 0.22 0.05 0.05 -0.04 10 1 0.38 -0.01 -0.24 -0.13 0.00 0.10 0.06 0.03 -0.04 11 6 0.00 0.04 -0.10 0.04 -0.03 0.06 0.16 0.06 0.20 12 1 -0.01 0.02 -0.12 0.01 -0.01 0.12 0.19 0.27 0.37 13 1 0.07 0.11 -0.20 0.10 -0.06 0.04 0.32 -0.15 0.26 14 6 0.00 0.11 -0.05 0.00 -0.15 -0.10 -0.04 -0.19 -0.12 15 1 0.11 0.16 -0.08 -0.05 -0.16 -0.27 -0.21 -0.25 -0.31 16 1 0.02 0.18 -0.11 0.11 -0.27 -0.07 0.10 -0.40 -0.06 17 16 -0.01 -0.05 0.17 0.27 -0.12 0.13 -0.09 0.00 0.06 18 8 -0.02 -0.07 -0.10 -0.20 -0.04 -0.21 0.02 -0.03 -0.01 19 8 -0.04 0.03 0.08 -0.21 0.50 -0.21 0.08 -0.03 -0.07 10 11 12 A A A Frequencies -- 335.0018 401.4682 427.4416 Red. masses -- 7.2736 2.5834 3.0207 Frc consts -- 0.4809 0.2453 0.3252 IR Inten -- 72.0444 0.0321 2.6789 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.09 -0.01 0.02 -0.06 0.00 0.05 0.02 -0.01 2 6 0.15 -0.04 -0.07 -0.11 -0.08 -0.06 -0.14 -0.07 0.18 3 6 0.16 0.00 -0.11 -0.06 -0.07 -0.11 -0.17 -0.04 0.16 4 6 0.15 0.03 -0.06 -0.04 0.03 -0.05 0.05 0.01 -0.10 5 6 -0.04 0.05 0.06 -0.08 0.06 0.12 -0.06 0.00 0.01 6 6 0.01 0.02 0.03 0.16 0.02 0.00 -0.05 -0.01 0.03 7 1 0.01 -0.11 0.01 0.07 -0.12 0.03 0.16 0.08 -0.08 8 1 0.15 0.05 -0.07 -0.09 0.11 -0.07 0.17 0.00 -0.19 9 1 -0.19 0.05 0.16 -0.27 0.14 0.28 -0.11 0.02 0.05 10 1 0.00 0.02 0.12 0.40 0.03 -0.05 -0.10 -0.02 0.05 11 6 -0.08 -0.08 -0.06 0.10 -0.07 0.07 0.01 0.05 -0.04 12 1 -0.17 -0.21 -0.08 0.07 0.10 0.30 -0.17 -0.05 0.12 13 1 -0.24 -0.02 -0.02 0.32 -0.24 0.07 0.36 0.24 -0.39 14 6 0.03 0.11 0.16 -0.06 0.13 -0.02 0.06 0.02 -0.01 15 1 0.21 0.19 0.31 0.15 0.21 0.11 -0.09 -0.05 0.14 16 1 -0.26 0.23 0.25 -0.21 0.30 -0.05 0.38 0.19 -0.32 17 16 -0.21 -0.01 0.19 0.02 0.00 -0.02 0.00 0.01 0.00 18 8 0.01 -0.08 -0.07 0.00 0.01 0.01 0.02 0.01 0.00 19 8 0.16 0.08 -0.30 -0.01 -0.01 0.02 0.12 -0.02 -0.12 13 14 15 A A A Frequencies -- 455.3188 490.9896 550.0979 Red. masses -- 2.7435 3.6159 3.3723 Frc consts -- 0.3351 0.5136 0.6012 IR Inten -- 7.1863 3.2497 3.2728 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.04 -0.03 -0.07 0.17 0.01 0.08 0.10 0.17 2 6 -0.02 0.00 -0.13 -0.12 0.12 0.01 -0.07 0.10 -0.01 3 6 -0.09 -0.13 0.01 0.12 -0.11 0.04 -0.06 0.06 -0.01 4 6 -0.05 0.00 0.08 0.16 -0.06 0.09 -0.06 -0.14 -0.14 5 6 0.17 0.01 0.02 0.00 -0.05 0.15 0.04 -0.17 0.09 6 6 -0.11 0.10 0.12 0.06 0.17 -0.05 0.06 -0.12 0.10 7 1 0.16 -0.07 0.01 -0.09 0.14 0.03 0.10 0.10 0.16 8 1 -0.08 0.10 0.02 0.16 -0.03 0.05 -0.02 -0.13 -0.17 9 1 0.42 -0.03 -0.17 -0.21 -0.17 0.21 0.08 -0.03 0.13 10 1 -0.42 0.08 0.26 0.19 0.16 -0.26 0.00 -0.13 -0.07 11 6 0.07 -0.09 -0.01 -0.01 -0.14 -0.08 -0.05 0.07 -0.02 12 1 0.26 0.07 -0.12 -0.18 -0.39 -0.10 0.23 0.20 -0.30 13 1 0.04 -0.21 0.10 -0.04 0.09 -0.24 -0.34 -0.04 0.24 14 6 -0.08 0.06 -0.03 -0.10 -0.01 -0.12 -0.07 0.06 -0.04 15 1 -0.22 -0.02 0.24 -0.23 -0.06 -0.32 0.15 0.18 -0.31 16 1 0.01 0.21 -0.20 0.06 -0.19 -0.08 -0.31 -0.09 0.21 17 16 0.00 0.00 0.01 -0.02 0.00 -0.01 0.01 0.01 0.00 18 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 0.02 0.00 19 8 0.02 0.01 -0.05 0.03 -0.03 0.01 0.06 -0.02 -0.08 16 17 18 A A A Frequencies -- 596.8278 603.7249 720.9661 Red. masses -- 1.1845 1.4057 3.5495 Frc consts -- 0.2486 0.3019 1.0871 IR Inten -- 5.4571 5.3259 5.5942 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 0.00 -0.02 0.00 0.07 -0.07 -0.03 -0.02 2 6 0.00 0.01 -0.01 0.05 0.06 -0.07 0.24 0.09 -0.20 3 6 0.02 0.02 -0.04 0.04 0.05 -0.06 -0.22 -0.08 0.20 4 6 -0.06 -0.02 0.04 -0.03 -0.05 -0.03 0.02 -0.03 -0.07 5 6 0.04 -0.02 -0.01 0.01 -0.05 0.03 -0.02 -0.02 0.07 6 6 -0.02 -0.02 0.02 0.04 -0.05 0.02 0.04 0.05 -0.02 7 1 0.09 0.02 -0.01 -0.13 -0.04 0.13 -0.32 -0.15 0.14 8 1 -0.15 -0.03 0.12 -0.08 -0.05 0.02 0.27 0.03 -0.31 9 1 0.11 -0.02 -0.05 -0.01 0.00 0.07 -0.06 -0.02 0.09 10 1 -0.13 -0.02 0.04 0.03 -0.05 -0.02 0.10 0.05 -0.05 11 6 -0.01 0.00 0.00 -0.02 0.02 0.00 0.01 0.03 -0.01 12 1 -0.43 -0.19 0.42 -0.21 -0.07 0.19 -0.03 0.02 0.03 13 1 0.39 0.18 -0.36 0.12 0.09 -0.13 0.30 0.17 -0.30 14 6 -0.01 0.01 -0.01 -0.02 0.01 0.00 0.00 -0.03 0.03 15 1 0.20 0.12 -0.20 -0.48 -0.21 0.43 0.06 0.00 0.00 16 1 -0.24 -0.09 0.20 0.37 0.21 -0.38 -0.30 -0.16 0.31 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 -0.01 -0.01 0.01 0.01 -0.01 0.02 0.03 19 20 21 A A A Frequencies -- 779.3182 823.6062 840.7449 Red. masses -- 1.4030 5.1097 2.8438 Frc consts -- 0.5020 2.0421 1.1843 IR Inten -- 112.2472 0.7732 1.6245 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 -0.08 -0.03 -0.18 -0.01 0.15 0.07 2 6 0.01 0.00 -0.02 -0.02 -0.14 0.10 0.09 0.04 0.10 3 6 0.01 0.02 -0.01 0.00 0.12 -0.12 -0.04 -0.10 -0.09 4 6 0.00 -0.02 0.00 -0.09 -0.17 -0.09 -0.12 0.01 -0.11 5 6 -0.03 0.01 0.04 0.14 -0.15 0.23 -0.04 0.03 -0.01 6 6 -0.06 -0.01 0.02 0.00 0.30 -0.04 -0.06 0.05 0.02 7 1 0.49 0.13 -0.21 -0.19 -0.15 -0.06 -0.17 0.21 0.08 8 1 0.37 0.03 -0.33 0.05 -0.03 -0.30 -0.28 0.10 -0.06 9 1 0.35 -0.04 -0.23 0.13 -0.26 0.14 0.22 0.12 -0.13 10 1 0.44 0.01 -0.22 -0.25 0.26 -0.07 0.30 0.07 -0.31 11 6 0.00 0.01 0.00 -0.06 0.12 0.00 0.00 -0.15 -0.07 12 1 -0.05 -0.02 0.03 -0.07 0.26 0.17 0.05 0.04 0.09 13 1 0.00 0.02 -0.01 -0.03 -0.04 0.11 0.21 -0.39 0.01 14 6 0.00 0.00 -0.01 0.10 -0.08 0.06 0.12 -0.01 0.12 15 1 -0.03 -0.01 0.05 0.27 0.00 0.16 -0.01 -0.07 -0.04 16 1 -0.01 0.02 -0.01 0.07 0.08 -0.03 0.29 -0.25 0.18 17 16 -0.03 -0.01 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 18 8 -0.02 -0.06 0.00 0.00 0.00 0.00 0.01 0.03 0.00 19 8 0.02 0.07 0.08 0.00 0.01 0.03 -0.03 -0.04 -0.03 22 23 24 A A A Frequencies -- 856.1225 916.8220 947.1525 Red. masses -- 2.6352 1.4186 1.5576 Frc consts -- 1.1380 0.7026 0.8233 IR Inten -- 6.6271 2.7873 7.9029 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 -0.04 0.03 0.00 -0.01 -0.03 -0.12 -0.07 2 6 -0.01 -0.03 -0.05 -0.02 0.01 0.02 0.00 0.04 0.00 3 6 0.03 0.04 0.03 0.03 0.00 -0.03 0.00 0.00 0.01 4 6 0.03 0.00 0.05 -0.07 0.01 0.06 -0.03 -0.02 -0.05 5 6 -0.05 -0.02 0.04 -0.07 0.02 0.03 0.02 0.00 0.04 6 6 -0.09 0.02 0.07 0.08 -0.04 -0.05 0.02 0.01 0.02 7 1 -0.06 -0.17 0.04 -0.26 -0.04 0.10 0.29 -0.09 -0.18 8 1 0.03 -0.06 0.10 0.56 0.07 -0.48 -0.18 0.02 0.04 9 1 0.38 -0.10 -0.27 0.28 0.01 -0.21 0.06 0.08 0.06 10 1 0.68 0.04 -0.28 -0.35 -0.05 0.21 0.06 0.01 0.19 11 6 0.00 0.05 0.03 0.01 -0.02 -0.01 0.02 0.00 0.03 12 1 -0.05 -0.04 -0.01 -0.05 -0.03 0.06 -0.01 -0.14 -0.09 13 1 -0.06 0.15 -0.02 0.01 -0.07 0.02 -0.08 0.14 -0.03 14 6 -0.03 -0.01 -0.03 -0.01 0.03 0.01 -0.01 0.13 0.06 15 1 0.02 0.01 0.08 -0.09 0.00 -0.12 -0.42 -0.06 -0.45 16 1 -0.09 0.11 -0.08 0.09 -0.07 0.01 0.36 -0.39 0.17 17 16 0.05 0.01 0.05 0.01 0.00 0.02 0.00 0.00 0.00 18 8 0.04 0.14 -0.01 0.01 0.04 -0.01 0.00 0.01 0.00 19 8 -0.10 -0.15 -0.13 -0.02 -0.03 -0.02 -0.01 -0.01 0.00 25 26 27 A A A Frequencies -- 949.8977 980.5333 989.3778 Red. masses -- 1.5537 1.5751 1.5624 Frc consts -- 0.8260 0.8922 0.9011 IR Inten -- 4.4814 2.6683 47.8365 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 0.04 -0.02 -0.03 -0.12 0.01 0.06 2 6 0.01 0.01 -0.01 -0.02 0.00 0.00 0.03 0.01 -0.01 3 6 -0.03 0.02 -0.02 -0.01 0.01 0.01 -0.01 0.00 0.01 4 6 0.08 0.01 0.10 0.11 0.00 -0.03 0.03 0.00 -0.02 5 6 0.05 -0.03 -0.01 -0.12 0.00 0.07 -0.05 0.00 0.05 6 6 -0.02 -0.03 0.00 0.03 0.00 -0.01 0.10 0.01 -0.05 7 1 0.16 0.02 -0.09 -0.31 -0.15 0.18 0.62 0.27 -0.35 8 1 0.19 -0.03 0.02 -0.31 -0.12 0.39 -0.16 -0.01 0.14 9 1 -0.23 -0.15 0.10 0.52 -0.09 -0.39 0.24 -0.01 -0.14 10 1 0.06 -0.03 -0.04 -0.05 0.00 0.08 -0.39 -0.01 0.15 11 6 -0.11 0.03 -0.10 -0.04 0.01 -0.02 -0.01 -0.01 0.00 12 1 0.04 0.56 0.33 0.07 0.21 0.04 0.03 0.05 0.00 13 1 0.30 -0.45 0.08 0.11 -0.11 -0.01 0.07 -0.02 -0.03 14 6 -0.01 0.05 0.01 -0.02 0.02 0.00 0.02 -0.04 -0.02 15 1 -0.15 -0.02 -0.13 -0.03 0.02 -0.11 0.07 -0.02 0.20 16 1 0.10 -0.12 0.06 0.03 -0.03 0.00 -0.11 0.08 -0.01 17 16 0.00 0.00 0.01 -0.01 0.01 -0.02 0.00 -0.01 0.01 18 8 0.00 0.02 0.00 -0.01 -0.05 0.01 0.01 0.05 0.00 19 8 -0.01 -0.02 -0.01 0.04 0.04 0.03 -0.04 -0.04 -0.02 28 29 30 A A A Frequencies -- 1028.5602 1039.6172 1138.6190 Red. masses -- 1.3860 1.3606 1.5366 Frc consts -- 0.8639 0.8664 1.1738 IR Inten -- 34.0638 102.9109 7.8819 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 -0.06 2 6 -0.02 -0.01 0.02 0.04 0.02 -0.03 0.01 0.02 0.01 3 6 0.04 0.02 -0.04 0.01 0.00 -0.01 -0.03 0.00 -0.04 4 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.06 0.05 0.04 5 6 0.01 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 0.11 6 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.04 -0.12 -0.02 7 1 -0.04 -0.01 0.02 0.06 0.01 -0.02 -0.33 0.47 -0.25 8 1 0.06 0.01 -0.06 0.03 0.01 -0.03 -0.27 0.59 -0.16 9 1 -0.03 0.01 0.02 -0.02 0.00 0.01 0.11 0.05 0.10 10 1 0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.08 -0.12 -0.23 11 6 -0.11 -0.05 0.11 -0.04 -0.02 0.04 0.01 0.01 0.02 12 1 0.45 0.20 -0.43 0.15 0.07 -0.15 0.00 -0.02 -0.02 13 1 0.44 0.22 -0.43 0.16 0.07 -0.15 -0.06 0.09 -0.01 14 6 0.04 0.02 -0.04 -0.11 -0.06 0.11 0.00 0.00 0.00 15 1 -0.16 -0.08 0.14 0.45 0.22 -0.42 0.00 0.00 -0.01 16 1 -0.14 -0.08 0.14 0.44 0.23 -0.43 -0.02 0.03 -0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 18 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 31 32 33 A A A Frequencies -- 1146.1861 1168.0754 1182.6679 Red. masses -- 1.4809 9.6168 1.0942 Frc consts -- 1.1463 7.7308 0.9017 IR Inten -- 31.9682 180.9337 7.8247 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.08 -0.09 0.00 0.02 -0.02 0.00 -0.03 2 6 0.00 0.09 0.04 0.01 -0.04 -0.03 0.00 -0.03 -0.01 3 6 0.06 0.00 0.06 -0.01 0.00 -0.02 0.04 0.00 0.04 4 6 -0.05 -0.04 -0.03 0.01 0.05 0.04 -0.01 0.02 0.00 5 6 0.02 0.01 0.01 0.00 -0.03 0.03 0.00 0.00 0.02 6 6 0.00 -0.02 0.03 0.03 -0.02 0.00 -0.01 -0.02 0.00 7 1 -0.20 0.34 -0.24 0.24 -0.10 -0.03 0.07 -0.20 0.07 8 1 0.07 -0.23 0.05 0.02 0.24 -0.15 0.09 -0.17 0.09 9 1 0.14 0.45 0.20 0.02 -0.03 0.00 0.21 0.62 0.26 10 1 0.28 0.01 0.47 -0.31 -0.05 -0.52 -0.28 -0.05 -0.56 11 6 -0.03 -0.03 -0.04 0.00 0.01 0.03 -0.01 0.00 -0.01 12 1 0.01 0.08 0.05 0.03 0.00 -0.03 0.01 0.04 0.03 13 1 0.12 -0.18 0.02 0.00 0.10 -0.06 0.03 -0.05 0.01 14 6 -0.02 -0.04 -0.04 0.01 0.01 0.02 0.00 0.01 0.00 15 1 0.07 0.02 0.07 -0.01 -0.01 0.00 -0.03 0.00 -0.03 16 1 -0.15 0.16 -0.08 0.09 -0.07 0.02 0.00 -0.01 0.00 17 16 0.01 0.03 0.00 0.12 0.32 0.03 -0.01 -0.01 0.00 18 8 -0.01 -0.04 0.01 -0.10 -0.49 0.07 0.00 0.02 0.00 19 8 0.00 -0.01 -0.01 -0.12 -0.15 -0.13 0.01 0.01 0.01 34 35 36 A A A Frequencies -- 1243.9564 1305.8652 1328.8550 Red. masses -- 1.3948 1.3363 1.2509 Frc consts -- 1.2717 1.3426 1.3015 IR Inten -- 0.6716 15.7659 19.1435 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.04 0.02 -0.09 0.00 0.01 0.01 0.04 2 6 -0.01 0.11 0.06 0.02 0.05 0.04 0.02 -0.08 -0.02 3 6 0.08 0.00 0.08 0.03 0.02 0.04 0.06 -0.03 0.05 4 6 -0.03 -0.01 -0.02 -0.05 0.05 -0.05 -0.02 -0.03 -0.02 5 6 -0.01 -0.02 -0.01 0.02 0.04 0.02 -0.02 0.01 -0.03 6 6 0.00 -0.02 -0.01 0.02 0.01 0.05 0.01 0.04 0.01 7 1 0.25 -0.55 0.21 -0.07 0.14 -0.10 -0.06 0.16 -0.04 8 1 -0.30 0.56 -0.27 0.05 -0.17 0.06 -0.09 0.11 -0.08 9 1 -0.02 -0.04 -0.02 -0.13 -0.39 -0.15 -0.02 0.01 -0.03 10 1 0.02 -0.02 0.02 -0.19 -0.01 -0.40 -0.02 0.03 -0.02 11 6 -0.02 -0.02 -0.03 -0.01 0.00 -0.01 0.00 -0.03 -0.02 12 1 0.01 0.08 0.06 -0.06 -0.26 -0.19 0.10 0.41 0.31 13 1 0.08 -0.13 0.02 0.24 -0.31 0.09 -0.25 0.32 -0.11 14 6 -0.01 -0.03 -0.03 0.00 -0.01 0.00 0.02 0.00 0.02 15 1 0.07 0.02 0.08 -0.19 -0.07 -0.23 -0.32 -0.12 -0.40 16 1 -0.11 0.11 -0.05 -0.24 0.30 -0.09 -0.25 0.34 -0.09 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1344.5222 1371.1366 1433.9752 Red. masses -- 1.3759 2.4256 4.2646 Frc consts -- 1.4654 2.6868 5.1666 IR Inten -- 4.7606 26.3477 10.1389 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 -0.01 -0.01 -0.03 -0.06 -0.12 0.23 -0.12 2 6 -0.03 0.06 0.00 0.02 0.19 0.12 0.00 -0.12 -0.05 3 6 0.05 -0.03 0.04 -0.15 -0.03 -0.17 0.09 0.00 0.09 4 6 -0.05 0.03 -0.04 0.04 0.04 0.04 -0.11 0.25 -0.11 5 6 0.01 0.04 0.01 0.02 0.00 0.04 0.11 -0.02 0.19 6 6 0.02 0.00 0.05 -0.01 -0.05 -0.02 -0.04 -0.21 -0.04 7 1 -0.08 0.13 -0.09 0.17 -0.35 0.10 0.09 -0.31 0.10 8 1 0.05 -0.13 0.04 0.22 -0.33 0.18 0.17 -0.31 0.20 9 1 -0.09 -0.26 -0.11 0.03 0.00 0.04 -0.05 -0.47 -0.03 10 1 -0.13 -0.02 -0.27 0.00 -0.04 -0.03 0.19 -0.15 0.34 11 6 0.01 -0.05 -0.02 0.04 -0.07 0.01 0.01 -0.03 -0.01 12 1 0.10 0.34 0.27 0.07 0.15 0.14 0.04 0.07 0.08 13 1 -0.24 0.27 -0.11 -0.31 0.36 -0.13 -0.01 0.01 -0.01 14 6 -0.04 0.01 -0.04 0.05 -0.06 0.02 0.02 0.00 0.02 15 1 0.28 0.12 0.36 -0.08 -0.07 -0.12 -0.06 -0.04 -0.10 16 1 0.23 -0.33 0.07 -0.26 0.36 -0.07 0.00 0.01 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 40 41 42 A A A Frequencies -- 1491.2141 1600.3869 1761.1660 Red. masses -- 9.7058 8.6316 9.9172 Frc consts -- 12.7163 13.0255 18.1234 IR Inten -- 233.3342 50.8434 3.2505 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 -0.11 0.22 0.16 -0.22 0.26 -0.01 -0.02 -0.01 2 6 -0.03 0.01 -0.01 0.01 0.03 0.02 -0.17 0.01 -0.17 3 6 0.02 0.02 0.07 0.02 0.01 0.03 -0.15 0.63 0.15 4 6 0.00 -0.22 -0.10 -0.05 0.43 -0.05 0.04 -0.05 0.03 5 6 0.18 0.41 0.25 -0.02 -0.46 0.01 0.00 -0.02 -0.01 6 6 -0.26 -0.06 -0.51 -0.13 0.21 -0.28 0.01 0.00 0.02 7 1 0.09 -0.15 0.24 -0.01 0.16 0.07 -0.04 0.02 -0.04 8 1 -0.07 -0.28 0.12 0.13 0.02 0.12 -0.06 0.12 -0.03 9 1 -0.06 0.01 0.09 0.18 0.20 0.21 0.00 0.00 0.03 10 1 -0.07 0.00 0.07 0.13 0.15 0.28 -0.01 -0.01 0.00 11 6 -0.01 -0.01 -0.02 0.02 -0.06 -0.01 0.13 -0.49 -0.11 12 1 0.01 0.07 0.01 0.05 0.00 0.04 0.19 -0.14 0.14 13 1 0.01 -0.05 0.01 -0.03 0.00 -0.03 -0.11 -0.15 -0.19 14 6 -0.02 0.02 -0.02 -0.04 0.02 -0.03 0.12 -0.05 0.10 15 1 0.02 0.03 0.03 -0.01 0.04 0.03 0.03 -0.08 -0.01 16 1 0.00 -0.02 0.01 0.00 -0.02 -0.02 0.06 0.02 0.07 17 16 0.01 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.09 -0.07 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1767.6241 2723.0395 2728.1418 Red. masses -- 9.8018 1.0946 1.0950 Frc consts -- 18.0442 4.7818 4.8015 IR Inten -- 3.6832 37.0372 40.8666 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 2 6 0.48 -0.24 0.38 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 -0.10 0.20 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 0.00 0.01 5 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.07 -0.09 0.03 -0.04 -0.08 -0.13 0.00 0.00 0.00 8 1 -0.04 0.01 -0.03 -0.01 -0.01 -0.01 -0.06 -0.07 -0.08 9 1 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.02 0.03 10 1 0.01 0.02 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 11 6 0.05 -0.17 -0.03 -0.01 0.00 -0.01 -0.06 0.00 -0.06 12 1 0.07 -0.05 0.05 0.05 -0.04 0.04 0.50 -0.40 0.33 13 1 -0.07 -0.02 -0.08 0.03 0.04 0.05 0.26 0.40 0.47 14 6 -0.39 0.18 -0.31 0.00 -0.08 -0.04 0.00 0.01 0.00 15 1 -0.09 0.27 0.03 -0.31 0.65 0.02 0.03 -0.07 0.00 16 1 -0.11 -0.17 -0.20 0.30 0.32 0.48 -0.03 -0.04 -0.05 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2736.1255 2743.3495 2753.0307 Red. masses -- 1.0731 1.0700 1.0734 Frc consts -- 4.7335 4.7445 4.7933 IR Inten -- 96.1826 23.7546 127.2310 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 -0.01 0.02 0.03 0.02 -0.03 -0.03 -0.04 5 6 0.00 0.00 0.00 -0.03 0.03 -0.04 -0.02 0.01 -0.03 6 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 7 1 0.26 0.49 0.80 0.03 0.05 0.09 -0.01 -0.02 -0.03 8 1 0.05 0.06 0.07 -0.28 -0.30 -0.36 0.41 0.45 0.53 9 1 -0.02 0.02 -0.02 0.39 -0.37 0.61 0.25 -0.25 0.40 10 1 0.01 -0.14 0.00 -0.01 0.10 0.00 -0.01 0.23 -0.01 11 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 12 1 0.01 -0.01 0.01 -0.05 0.04 -0.03 0.07 -0.05 0.05 13 1 0.01 0.01 0.02 -0.02 -0.04 -0.04 0.00 0.00 0.00 14 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.06 0.12 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 16 1 0.04 0.04 0.06 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2771.0398 2779.5101 2788.2664 Red. masses -- 1.0745 1.0551 1.0544 Frc consts -- 4.8613 4.8026 4.8297 IR Inten -- 213.3899 220.5074 122.7686 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.07 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 7 1 0.04 0.07 0.11 -0.01 -0.02 -0.04 0.01 0.02 0.03 8 1 -0.05 -0.06 -0.07 0.00 0.00 0.00 -0.03 -0.04 -0.05 9 1 -0.10 0.10 -0.16 0.01 -0.01 0.01 -0.02 0.02 -0.04 10 1 -0.05 0.94 -0.03 0.01 -0.13 0.00 0.00 0.08 0.00 11 6 0.00 0.00 0.00 -0.01 0.03 0.01 -0.01 0.05 0.01 12 1 -0.02 0.02 -0.01 0.22 -0.16 0.15 0.43 -0.30 0.30 13 1 0.01 0.01 0.01 -0.15 -0.18 -0.24 -0.28 -0.35 -0.47 14 6 0.01 0.00 0.01 0.04 -0.02 0.04 -0.02 0.01 -0.02 15 1 -0.04 0.11 0.01 -0.23 0.54 0.04 0.12 -0.28 -0.02 16 1 -0.05 -0.07 -0.09 -0.28 -0.35 -0.47 0.14 0.18 0.24 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1393.180031638.214841927.05275 X 0.99024 -0.11599 0.07727 Y 0.11447 0.99314 0.02385 Z -0.07950 -0.01478 0.99672 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06217 0.05287 0.04495 Rotational constants (GHZ): 1.29541 1.10165 0.93653 1 imaginary frequencies ignored. Zero-point vibrational energy 344636.2 (Joules/Mol) 82.37004 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.81 140.39 211.05 260.79 319.67 (Kelvin) 363.78 426.66 471.73 481.99 577.62 614.99 655.10 706.42 791.47 858.70 868.62 1037.31 1121.26 1184.98 1209.64 1231.77 1319.10 1362.74 1366.69 1410.77 1423.49 1479.87 1495.78 1638.22 1649.10 1680.60 1701.59 1789.77 1878.85 1911.92 1934.47 1972.76 2063.17 2145.52 2302.60 2533.92 2543.21 3917.84 3925.18 3936.67 3947.06 3960.99 3986.90 3999.09 4011.69 Zero-point correction= 0.131265 (Hartree/Particle) Thermal correction to Energy= 0.141519 Thermal correction to Enthalpy= 0.142463 Thermal correction to Gibbs Free Energy= 0.095519 Sum of electronic and zero-point Energies= 0.140800 Sum of electronic and thermal Energies= 0.151054 Sum of electronic and thermal Enthalpies= 0.151999 Sum of electronic and thermal Free Energies= 0.105054 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.805 38.811 98.802 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.865 Vibrational 87.027 32.850 27.672 Vibration 1 0.596 1.976 4.688 Vibration 2 0.603 1.951 3.502 Vibration 3 0.617 1.906 2.715 Vibration 4 0.630 1.865 2.315 Vibration 5 0.648 1.807 1.941 Vibration 6 0.664 1.758 1.711 Vibration 7 0.690 1.680 1.436 Vibration 8 0.711 1.620 1.271 Vibration 9 0.716 1.606 1.236 Vibration 10 0.767 1.467 0.957 Vibration 11 0.789 1.411 0.867 Vibration 12 0.814 1.349 0.780 Vibration 13 0.847 1.270 0.681 Vibration 14 0.905 1.139 0.544 Vibration 15 0.955 1.039 0.455 Vibration 16 0.962 1.024 0.443 Q Log10(Q) Ln(Q) Total Bot 0.115976D-43 -43.935631 -101.165528 Total V=0 0.276665D+17 16.441954 37.858998 Vib (Bot) 0.180457D-57 -57.743627 -132.959615 Vib (Bot) 1 0.387083D+01 0.587804 1.353468 Vib (Bot) 2 0.210422D+01 0.323090 0.743943 Vib (Bot) 3 0.138364D+01 0.141023 0.324716 Vib (Bot) 4 0.110763D+01 0.044395 0.102223 Vib (Bot) 5 0.889471D+00 -0.050868 -0.117128 Vib (Bot) 6 0.770870D+00 -0.113019 -0.260235 Vib (Bot) 7 0.642558D+00 -0.192088 -0.442298 Vib (Bot) 8 0.570625D+00 -0.243649 -0.561022 Vib (Bot) 9 0.556023D+00 -0.254908 -0.586946 Vib (Bot) 10 0.443484D+00 -0.353122 -0.813094 Vib (Bot) 11 0.408444D+00 -0.388867 -0.895400 Vib (Bot) 12 0.375001D+00 -0.425968 -0.980827 Vib (Bot) 13 0.337406D+00 -0.471848 -1.086469 Vib (Bot) 14 0.285254D+00 -0.544768 -1.254374 Vib (Bot) 15 0.251005D+00 -0.600318 -1.382283 Vib (Bot) 16 0.246383D+00 -0.608390 -1.400869 Vib (V=0) 0.430485D+03 2.633958 6.064912 Vib (V=0) 1 0.440299D+01 0.643747 1.482283 Vib (V=0) 2 0.266281D+01 0.425339 0.979380 Vib (V=0) 3 0.197121D+01 0.294733 0.678647 Vib (V=0) 4 0.171526D+01 0.234329 0.539562 Vib (V=0) 5 0.152037D+01 0.181950 0.418955 Vib (V=0) 6 0.141883D+01 0.151929 0.349830 Vib (V=0) 7 0.131418D+01 0.118653 0.273209 Vib (V=0) 8 0.125869D+01 0.099919 0.230073 Vib (V=0) 9 0.124777D+01 0.096135 0.221359 Vib (V=0) 10 0.116834D+01 0.067569 0.155584 Vib (V=0) 11 0.114562D+01 0.059041 0.135947 Vib (V=0) 12 0.112500D+01 0.051153 0.117784 Vib (V=0) 13 0.110319D+01 0.042652 0.098209 Vib (V=0) 14 0.107565D+01 0.031670 0.072923 Vib (V=0) 15 0.105947D+01 0.025087 0.057766 Vib (V=0) 16 0.105741D+01 0.024243 0.055821 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.750727D+06 5.875482 13.528798 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006942 -0.000003150 0.000006548 2 6 0.000002217 -0.000001326 0.000005563 3 6 0.000002931 -0.000003226 0.000003090 4 6 0.000000144 0.000001130 -0.000001363 5 6 -0.000004868 0.000011081 0.000003245 6 6 0.000005210 -0.000001051 -0.000011433 7 1 -0.000000160 0.000001242 0.000000438 8 1 -0.000000924 -0.000000345 -0.000000667 9 1 -0.000000663 -0.000000006 -0.000000166 10 1 -0.000000504 -0.000000260 -0.000000593 11 6 -0.000000748 0.000001417 0.000001109 12 1 0.000000392 0.000000087 0.000000343 13 1 0.000000128 -0.000000011 -0.000000059 14 6 -0.000002762 0.000001198 -0.000004634 15 1 0.000000140 0.000000046 -0.000000251 16 1 0.000000152 0.000000026 0.000000152 17 16 0.000016479 -0.000007728 -0.000001913 18 8 -0.000001636 -0.000004385 0.000000739 19 8 -0.000008586 0.000005260 -0.000000150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016479 RMS 0.000004155 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022467 RMS 0.000004065 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 --- -0.07495 0.00215 0.01082 0.01161 0.01249 Eigenvalues --- 0.01688 0.01837 0.01926 0.01959 0.02071 Eigenvalues --- 0.02530 0.02975 0.04214 0.04429 0.04712 Eigenvalues --- 0.05446 0.07219 0.07904 0.08496 0.08532 Eigenvalues --- 0.08610 0.10138 0.10339 0.10663 0.10776 Eigenvalues --- 0.10853 0.13988 0.14736 0.15126 0.16088 Eigenvalues --- 0.18493 0.22378 0.25907 0.26451 0.26827 Eigenvalues --- 0.26896 0.27043 0.27599 0.27924 0.28068 Eigenvalues --- 0.28525 0.36633 0.37091 0.39172 0.44803 Eigenvalues --- 0.50193 0.53860 0.62496 0.75610 0.76645 Eigenvalues --- 0.81676 Eigenvectors required to have negative eigenvalues: R4 R19 D24 D32 R11 1 0.76462 -0.23250 0.18913 -0.18351 0.16937 D33 R2 R9 D7 D26 1 -0.16462 -0.16224 -0.15557 0.15017 0.14114 Angle between quadratic step and forces= 78.97 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00041316 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81133 0.00000 0.00000 0.00000 0.00000 2.81132 R2 2.63213 0.00001 0.00000 0.00001 0.00001 2.63214 R3 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R4 3.62423 0.00001 0.00000 0.00002 0.00002 3.62425 R5 2.80997 0.00000 0.00000 0.00000 0.00000 2.80997 R6 2.53221 0.00000 0.00000 0.00000 0.00000 2.53220 R7 2.79568 0.00000 0.00000 0.00000 0.00000 2.79568 R8 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R9 2.62152 0.00000 0.00000 0.00000 0.00000 2.62153 R10 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R11 2.66455 -0.00001 0.00000 -0.00001 -0.00001 2.66454 R12 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R13 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R14 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R15 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R16 2.04386 0.00000 0.00000 0.00000 0.00000 2.04385 R17 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R18 2.69533 0.00000 0.00000 0.00001 0.00001 2.69534 R19 2.78077 0.00002 0.00000 0.00002 0.00002 2.78079 A1 2.08652 0.00000 0.00000 -0.00005 -0.00005 2.08647 A2 2.04577 0.00000 0.00000 0.00003 0.00003 2.04579 A3 1.63229 -0.00001 0.00000 0.00007 0.00007 1.63235 A4 2.11133 0.00000 0.00000 0.00001 0.00001 2.11134 A5 1.67341 0.00001 0.00000 -0.00001 -0.00001 1.67340 A6 1.66841 0.00000 0.00000 -0.00001 -0.00001 1.66841 A7 2.01008 0.00000 0.00000 -0.00001 -0.00001 2.01007 A8 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A9 2.16629 0.00000 0.00000 0.00000 0.00000 2.16630 A10 2.01143 0.00000 0.00000 0.00001 0.00001 2.01144 A11 2.15279 0.00000 0.00000 -0.00002 -0.00002 2.15277 A12 2.11885 0.00000 0.00000 0.00001 0.00001 2.11887 A13 2.08794 0.00000 0.00000 0.00004 0.00004 2.08798 A14 2.02900 0.00000 0.00000 -0.00001 -0.00001 2.02899 A15 2.10214 0.00000 0.00000 -0.00001 -0.00001 2.10212 A16 2.08929 0.00000 0.00000 0.00001 0.00001 2.08930 A17 2.10314 0.00000 0.00000 -0.00001 -0.00001 2.10313 A18 2.08356 0.00000 0.00000 0.00000 0.00000 2.08356 A19 2.05872 0.00000 0.00000 0.00000 0.00000 2.05872 A20 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A21 2.10175 0.00000 0.00000 0.00000 0.00000 2.10176 A22 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A23 2.15193 0.00000 0.00000 0.00000 0.00000 2.15194 A24 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A25 2.15401 0.00000 0.00000 0.00000 0.00000 2.15400 A26 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A27 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A28 2.28112 0.00000 0.00000 -0.00004 -0.00004 2.28108 A29 2.09572 0.00002 0.00000 0.00011 0.00011 2.09583 D1 0.51158 0.00000 0.00000 0.00037 0.00037 0.51195 D2 -2.61804 0.00000 0.00000 0.00057 0.00057 -2.61748 D3 -2.92543 0.00000 0.00000 0.00033 0.00033 -2.92510 D4 0.22813 0.00000 0.00000 0.00052 0.00052 0.22865 D5 -1.21269 0.00000 0.00000 0.00036 0.00036 -1.21234 D6 1.94087 0.00000 0.00000 0.00055 0.00055 1.94142 D7 -0.53175 0.00000 0.00000 -0.00006 -0.00006 -0.53181 D8 2.77185 0.00000 0.00000 -0.00008 -0.00008 2.77177 D9 2.91659 0.00000 0.00000 -0.00002 -0.00002 2.91657 D10 -0.06299 0.00000 0.00000 -0.00004 -0.00004 -0.06303 D11 1.16880 0.00000 0.00000 0.00000 0.00000 1.16880 D12 -1.81078 0.00000 0.00000 -0.00002 -0.00002 -1.81080 D13 0.97756 0.00000 0.00000 -0.00005 -0.00005 0.97750 D14 -1.12036 0.00000 0.00000 -0.00001 -0.00001 -1.12037 D15 3.03357 0.00000 0.00000 -0.00002 -0.00002 3.03355 D16 -0.01243 0.00000 0.00000 -0.00051 -0.00051 -0.01294 D17 -3.13795 0.00000 0.00000 -0.00053 -0.00053 -3.13848 D18 3.11673 -0.00001 0.00000 -0.00072 -0.00072 3.11602 D19 -0.00879 0.00000 0.00000 -0.00073 -0.00073 -0.00952 D20 3.12232 0.00000 0.00000 -0.00014 -0.00014 3.12218 D21 -0.02138 0.00000 0.00000 -0.00015 -0.00015 -0.02153 D22 -0.00619 0.00000 0.00000 0.00007 0.00007 -0.00612 D23 3.13330 0.00000 0.00000 0.00006 0.00006 3.13336 D24 -0.47664 0.00000 0.00000 0.00039 0.00039 -0.47625 D25 3.04002 0.00000 0.00000 0.00034 0.00034 3.04035 D26 2.64923 0.00000 0.00000 0.00040 0.00040 2.64963 D27 -0.11730 0.00000 0.00000 0.00035 0.00035 -0.11695 D28 -0.00744 0.00000 0.00000 -0.00006 -0.00006 -0.00750 D29 -3.13873 0.00000 0.00000 -0.00002 -0.00002 -3.13875 D30 -3.13201 0.00000 0.00000 -0.00007 -0.00007 -3.13208 D31 0.01988 0.00000 0.00000 -0.00003 -0.00003 0.01985 D32 0.49164 0.00000 0.00000 -0.00008 -0.00008 0.49156 D33 -2.77938 0.00000 0.00000 -0.00007 -0.00007 -2.77944 D34 -3.04093 0.00000 0.00000 -0.00002 -0.00002 -3.04095 D35 -0.02876 0.00000 0.00000 -0.00001 -0.00001 -0.02877 D36 0.02241 0.00000 0.00000 -0.00008 -0.00008 0.02233 D37 3.00290 0.00000 0.00000 -0.00006 -0.00006 3.00284 D38 -2.99122 0.00000 0.00000 -0.00009 -0.00009 -2.99131 D39 -0.01073 0.00000 0.00000 -0.00007 -0.00007 -0.01080 D40 -1.84507 0.00000 0.00000 0.00012 0.00012 -1.84495 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001147 0.001800 YES RMS Displacement 0.000413 0.001200 YES Predicted change in Energy=-6.884720D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4877 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3929 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0917 -DE/DX = 0.0 ! ! R4 R(1,19) 1.9179 -DE/DX = 0.0 ! ! R5 R(2,3) 1.487 -DE/DX = 0.0 ! ! R6 R(2,14) 1.34 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4794 -DE/DX = 0.0 ! ! R8 R(3,11) 1.3414 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3872 -DE/DX = 0.0 ! ! R10 R(4,8) 1.0904 -DE/DX = 0.0 ! ! R11 R(5,6) 1.41 -DE/DX = 0.0 ! ! R12 R(5,9) 1.0904 -DE/DX = 0.0 ! ! R13 R(6,10) 1.0844 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0796 -DE/DX = 0.0 ! ! R15 R(11,13) 1.08 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0816 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0806 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4263 -DE/DX = 0.0 ! ! R19 R(17,19) 1.4715 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.5487 -DE/DX = 0.0 ! ! A2 A(2,1,7) 117.2139 -DE/DX = 0.0 ! ! A3 A(2,1,19) 93.5233 -DE/DX = 0.0 ! ! A4 A(6,1,7) 120.9705 -DE/DX = 0.0 ! ! A5 A(6,1,19) 95.8793 -DE/DX = 0.0 ! ! A6 A(7,1,19) 95.5931 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.169 -DE/DX = 0.0 ! ! A8 A(1,2,14) 120.7076 -DE/DX = 0.0 ! ! A9 A(3,2,14) 124.1195 -DE/DX = 0.0 ! ! A10 A(2,3,4) 115.2463 -DE/DX = 0.0 ! ! A11 A(2,3,11) 123.3457 -DE/DX = 0.0 ! ! A12 A(4,3,11) 121.4014 -DE/DX = 0.0 ! ! A13 A(3,4,5) 119.63 -DE/DX = 0.0 ! ! A14 A(3,4,8) 116.2531 -DE/DX = 0.0 ! ! A15 A(5,4,8) 120.4435 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.7076 -DE/DX = 0.0 ! ! A17 A(4,5,9) 120.5009 -DE/DX = 0.0 ! ! A18 A(6,5,9) 119.3791 -DE/DX = 0.0 ! ! A19 A(1,6,5) 117.9559 -DE/DX = 0.0 ! ! A20 A(1,6,10) 120.9611 -DE/DX = 0.0 ! ! A21 A(5,6,10) 120.4216 -DE/DX = 0.0 ! ! A22 A(3,11,12) 123.6918 -DE/DX = 0.0 ! ! A23 A(3,11,13) 123.2968 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.0091 -DE/DX = 0.0 ! ! A25 A(2,14,15) 123.4155 -DE/DX = 0.0 ! ! A26 A(2,14,16) 123.5074 -DE/DX = 0.0 ! ! A27 A(15,14,16) 113.0771 -DE/DX = 0.0 ! ! A28 A(18,17,19) 130.6986 -DE/DX = 0.0 ! ! A29 A(1,19,17) 120.0758 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 29.3113 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) -150.0029 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -167.6149 -DE/DX = 0.0 ! ! D4 D(7,1,2,14) 13.0709 -DE/DX = 0.0 ! ! D5 D(19,1,2,3) -69.4823 -DE/DX = 0.0 ! ! D6 D(19,1,2,14) 111.2035 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -30.4673 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 158.8156 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) 167.1081 -DE/DX = 0.0 ! ! D10 D(7,1,6,10) -3.609 -DE/DX = 0.0 ! ! D11 D(19,1,6,5) 66.9671 -DE/DX = 0.0 ! ! D12 D(19,1,6,10) -103.75 -DE/DX = 0.0 ! ! D13 D(2,1,19,17) 56.01 -DE/DX = 0.0 ! ! D14 D(6,1,19,17) -64.192 -DE/DX = 0.0 ! ! D15 D(7,1,19,17) 173.8109 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -0.712 -DE/DX = 0.0 ! ! D17 D(1,2,3,11) -179.7916 -DE/DX = 0.0 ! ! D18 D(14,2,3,4) 178.5757 -DE/DX = 0.0 ! ! D19 D(14,2,3,11) -0.5038 -DE/DX = 0.0 ! ! D20 D(1,2,14,15) 178.8956 -DE/DX = 0.0 ! ! D21 D(1,2,14,16) -1.2247 -DE/DX = 0.0 ! ! D22 D(3,2,14,15) -0.3546 -DE/DX = 0.0 ! ! D23 D(3,2,14,16) 179.5251 -DE/DX = 0.0 ! ! D24 D(2,3,4,5) -27.3096 -DE/DX = 0.0 ! ! D25 D(2,3,4,8) 174.1801 -DE/DX = 0.0 ! ! D26 D(11,3,4,5) 151.7895 -DE/DX = 0.0 ! ! D27 D(11,3,4,8) -6.7207 -DE/DX = 0.0 ! ! D28 D(2,3,11,12) -0.4264 -DE/DX = 0.0 ! ! D29 D(2,3,11,13) -179.8361 -DE/DX = 0.0 ! ! D30 D(4,3,11,12) -179.451 -DE/DX = 0.0 ! ! D31 D(4,3,11,13) 1.1393 -DE/DX = 0.0 ! ! D32 D(3,4,5,6) 28.1687 -DE/DX = 0.0 ! ! D33 D(3,4,5,9) -159.2467 -DE/DX = 0.0 ! ! D34 D(8,4,5,6) -174.2324 -DE/DX = 0.0 ! ! D35 D(8,4,5,9) -1.6478 -DE/DX = 0.0 ! ! D36 D(4,5,6,1) 1.2842 -DE/DX = 0.0 ! ! D37 D(4,5,6,10) 172.0535 -DE/DX = 0.0 ! ! D38 D(9,5,6,1) -171.3841 -DE/DX = 0.0 ! ! D39 D(9,5,6,10) -0.6148 -DE/DX = 0.0 ! ! 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This has made a lot of people very angry and been widely regarded as a bad move. -D.Adams Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 21 13:49:56 2017.