Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4788. 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 20-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exe rcise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_TS_2.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.55904 -1.10233 -0.272 C 1.50027 -1.39004 0.52215 C 0.52218 -0.36992 0.89267 C 0.72706 0.97755 0.3768 C 1.86597 1.21478 -0.4996 C 2.74901 0.23208 -0.79961 H -1.22023 -0.00027 2.12054 H 3.29286 -1.8623 -0.54029 H 1.34273 -2.39326 0.91602 C -0.6151 -0.71414 1.57957 C -0.21344 1.95973 0.58088 H 1.98557 2.22343 -0.89588 H 3.60986 0.40948 -1.43992 H -0.18878 2.89827 0.03879 S -2.0675 -0.28763 -0.30967 O -1.81354 -1.34983 -1.22159 O -1.75986 1.13235 -0.38038 H -0.9134 1.95506 1.4108 H -0.8113 -1.73476 1.87538 Add virtual bond connecting atoms O17 and C11 Dist= 3.78D+00. Add virtual bond connecting atoms O17 and H18 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3544 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4474 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.09 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.461 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0892 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4573 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3725 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4565 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3751 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3548 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0903 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0874 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0809 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0806 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0841 calculate D2E/DX2 analytically ! ! R16 R(11,17) 2.0 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0857 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4228 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4546 calculate D2E/DX2 analytically ! ! R20 R(17,18) 2.1452 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8078 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5004 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6912 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.581 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3822 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0364 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.497 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4337 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.7053 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.2633 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.7796 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.5156 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6519 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.0751 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.2688 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1617 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.9646 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8727 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 123.2794 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 121.6237 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 112.6509 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 121.91 calculate D2E/DX2 analytically ! ! A23 A(4,11,17) 99.3245 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 123.4584 calculate D2E/DX2 analytically ! ! A25 A(14,11,17) 97.7818 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 113.6163 calculate D2E/DX2 analytically ! ! A27 A(16,15,17) 131.2888 calculate D2E/DX2 analytically ! ! A28 A(11,17,15) 122.9557 calculate D2E/DX2 analytically ! ! A29 A(15,17,18) 114.6605 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.852 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.3726 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.4418 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.3336 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.1869 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.4423 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.904 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.2748 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0921 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 173.0988 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.6926 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -7.1165 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 1.6213 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 174.0354 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -171.4775 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.9366 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 161.8254 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) 0.8875 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -25.2755 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 173.7867 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -2.3389 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 178.3971 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -174.7738 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 5.9621 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -166.8422 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,17) -61.5417 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 25.4263 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 5.401 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,17) 110.7016 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -162.3304 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.4405 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -178.9452 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.3261 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.2882 calculate D2E/DX2 analytically ! ! D35 D(4,11,17,15) 40.082 calculate D2E/DX2 analytically ! ! D36 D(14,11,17,15) 164.3512 calculate D2E/DX2 analytically ! ! D37 D(16,15,17,11) -100.9651 calculate D2E/DX2 analytically ! ! D38 D(16,15,17,18) -134.1619 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.559043 -1.102328 -0.272001 2 6 0 1.500272 -1.390040 0.522145 3 6 0 0.522177 -0.369919 0.892667 4 6 0 0.727056 0.977551 0.376795 5 6 0 1.865967 1.214784 -0.499602 6 6 0 2.749014 0.232076 -0.799610 7 1 0 -1.220234 -0.000271 2.120538 8 1 0 3.292861 -1.862299 -0.540294 9 1 0 1.342731 -2.393259 0.916022 10 6 0 -0.615103 -0.714135 1.579569 11 6 0 -0.213441 1.959730 0.580875 12 1 0 1.985574 2.223433 -0.895878 13 1 0 3.609863 0.409476 -1.439922 14 1 0 -0.188782 2.898269 0.038793 15 16 0 -2.067501 -0.287633 -0.309666 16 8 0 -1.813538 -1.349830 -1.221593 17 8 0 -1.759864 1.132350 -0.380383 18 1 0 -0.913401 1.955062 1.410799 19 1 0 -0.811304 -1.734762 1.875381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354416 0.000000 3 C 2.457986 1.461028 0.000000 4 C 2.846579 2.494890 1.457318 0.000000 5 C 2.429231 2.821845 2.501093 1.456527 0.000000 6 C 1.447444 2.436730 2.860944 2.455194 1.354803 7 H 4.606702 3.447821 2.163401 2.790827 4.226834 8 H 1.089966 2.136628 3.457928 3.935626 3.392068 9 H 2.134787 1.089223 2.183520 3.468744 3.910977 10 C 3.695160 2.459635 1.372489 2.471813 3.768208 11 C 4.217851 3.763140 2.462846 1.375085 2.458925 12 H 3.432022 3.911968 3.473600 2.180776 1.090281 13 H 2.180324 3.396813 3.947434 3.454525 2.138667 14 H 4.863323 4.634234 3.451900 2.154568 2.710348 15 S 4.697878 3.825731 2.856363 3.143480 4.214914 16 O 4.481344 3.744807 3.299377 3.798179 4.542827 17 O 4.863999 4.219656 3.014163 2.604237 3.628727 18 H 4.923141 4.219624 2.781166 2.171587 3.452902 19 H 4.046043 2.700642 2.146321 3.459618 4.637688 6 7 8 9 10 6 C 0.000000 7 H 4.933171 0.000000 8 H 2.179317 5.560144 0.000000 9 H 3.437064 3.707565 2.491141 0.000000 10 C 4.227658 1.080941 4.591762 2.663244 0.000000 11 C 3.696846 2.688084 5.306513 4.634923 2.882408 12 H 2.134856 4.931615 4.304491 5.001007 4.639037 13 H 1.087443 6.014533 2.463896 4.306470 5.313207 14 H 4.054892 3.714713 5.926229 5.578112 3.950342 15 S 4.869185 2.589658 5.591623 4.191140 2.420862 16 O 4.847409 3.652829 5.177075 3.952237 3.112373 17 O 4.616950 2.797970 5.875672 4.872030 2.925986 18 H 4.611710 2.102666 6.005968 4.923701 2.691111 19 H 4.868254 1.798829 4.764024 2.448235 1.080592 11 12 13 14 15 11 C 0.000000 12 H 2.661955 0.000000 13 H 4.593970 2.494943 0.000000 14 H 1.084120 2.461064 4.776023 0.000000 15 S 3.046513 4.803802 5.830600 3.714967 0.000000 16 O 4.094190 5.225663 5.705796 4.719613 1.422804 17 O 2.000000 3.935035 5.520791 2.400516 1.454645 18 H 1.085698 3.714409 5.565552 1.815795 3.053134 19 H 3.960108 5.582984 5.927538 5.022506 2.906311 16 17 18 19 16 O 0.000000 17 O 2.621399 0.000000 18 H 4.319959 2.145154 0.000000 19 H 3.277788 3.769425 3.720358 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.559043 -1.102328 -0.272001 2 6 0 1.500272 -1.390040 0.522145 3 6 0 0.522177 -0.369919 0.892667 4 6 0 0.727056 0.977551 0.376795 5 6 0 1.865967 1.214784 -0.499602 6 6 0 2.749014 0.232076 -0.799610 7 1 0 -1.220234 -0.000271 2.120538 8 1 0 3.292861 -1.862299 -0.540294 9 1 0 1.342731 -2.393259 0.916022 10 6 0 -0.615103 -0.714135 1.579569 11 6 0 -0.213441 1.959730 0.580875 12 1 0 1.985574 2.223433 -0.895878 13 1 0 3.609863 0.409476 -1.439922 14 1 0 -0.188782 2.898269 0.038793 15 16 0 -2.067501 -0.287633 -0.309666 16 8 0 -1.813538 -1.349830 -1.221593 17 8 0 -1.759864 1.132350 -0.380383 18 1 0 -0.913401 1.955062 1.410799 19 1 0 -0.811304 -1.734762 1.875381 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6492130 0.8054289 0.6940060 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0572582648 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) = -0.481484063681E-02 A.U. after 22 cycles NFock= 21 Conv=0.84D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to 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=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=9.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.15D-04 Max=5.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.22D-05 Max=7.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.04D-05 Max=3.43D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.78D-06 Max=1.11D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.31D-06 Max=2.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.98D-07 Max=4.77D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.35D-07 Max=1.40D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=2.90D-08 Max=3.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.65D-09 Max=5.14D-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 -- -1.17012 -1.09783 -1.08514 -1.01308 -0.98652 Alpha occ. eigenvalues -- -0.90026 -0.84374 -0.77094 -0.75012 -0.71335 Alpha occ. eigenvalues -- -0.63079 -0.60863 -0.58870 -0.56834 -0.54618 Alpha occ. eigenvalues -- -0.53603 -0.52432 -0.51746 -0.50948 -0.49401 Alpha occ. eigenvalues -- -0.47809 -0.45320 -0.44454 -0.43163 -0.42760 Alpha occ. eigenvalues -- -0.39662 -0.37471 -0.34335 -0.30769 Alpha virt. eigenvalues -- -0.02966 -0.01455 0.01900 0.03368 0.04589 Alpha virt. eigenvalues -- 0.09499 0.10312 0.14452 0.14637 0.16304 Alpha virt. eigenvalues -- 0.17273 0.18491 0.18960 0.19606 0.20880 Alpha virt. eigenvalues -- 0.21042 0.21277 0.21639 0.21751 0.22594 Alpha virt. eigenvalues -- 0.22825 0.22967 0.23710 0.28006 0.28985 Alpha virt. eigenvalues -- 0.29522 0.30166 0.33150 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058813 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.245088 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.804496 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.169220 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.071537 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.216014 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 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 0.830546 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858860 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839710 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.533991 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.075333 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858858 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.847198 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.854158 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.822208 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.604126 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.627991 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853280 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.828575 Mulliken charges: 1 1 C -0.058813 2 C -0.245088 3 C 0.195504 4 C -0.169220 5 C -0.071537 6 C -0.216014 7 H 0.169454 8 H 0.141140 9 H 0.160290 10 C -0.533991 11 C -0.075333 12 H 0.141142 13 H 0.152802 14 H 0.145842 15 S 1.177792 16 O -0.604126 17 O -0.627991 18 H 0.146720 19 H 0.171425 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.082327 2 C -0.084798 3 C 0.195504 4 C -0.169220 5 C 0.069605 6 C -0.063212 10 C -0.193112 11 C 0.217229 15 S 1.177792 16 O -0.604126 17 O -0.627991 APT charges: 1 1 C -0.058813 2 C -0.245088 3 C 0.195504 4 C -0.169220 5 C -0.071537 6 C -0.216014 7 H 0.169454 8 H 0.141140 9 H 0.160290 10 C -0.533991 11 C -0.075333 12 H 0.141142 13 H 0.152802 14 H 0.145842 15 S 1.177792 16 O -0.604126 17 O -0.627991 18 H 0.146720 19 H 0.171425 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.082327 2 C -0.084798 3 C 0.195504 4 C -0.169220 5 C 0.069605 6 C -0.063212 10 C -0.193112 11 C 0.217229 15 S 1.177792 16 O -0.604126 17 O -0.627991 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0657 Y= 1.4882 Z= 2.2082 Tot= 2.6637 N-N= 3.410572582648D+02 E-N=-6.106986838830D+02 KE=-3.440049668859D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.495 -4.558 122.291 -18.652 2.267 54.314 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 -0.000001356 -0.000009663 0.000005204 2 6 0.000001258 0.000002846 -0.000001224 3 6 -0.000009485 -0.000004507 0.000009023 4 6 -0.000000279 0.000006006 0.000001511 5 6 0.000001671 -0.000003976 0.000001704 6 6 0.000001709 0.000008927 -0.000002491 7 1 0.000000324 -0.000006282 -0.000004248 8 1 -0.000000561 0.000001592 -0.000000543 9 1 -0.000003039 -0.000001647 -0.000002498 10 6 -0.003329768 0.000982003 -0.004353016 11 6 0.000557625 0.000275198 0.000343128 12 1 -0.000000630 0.000002759 -0.000001656 13 1 0.000000959 -0.000000816 0.000000793 14 1 -0.000003448 -0.000000772 -0.000001471 15 16 0.003350765 -0.000981881 0.004349182 16 8 -0.000002081 0.000005212 0.000002096 17 8 -0.000562195 -0.000291730 -0.000344138 18 1 -0.000002514 0.000005835 -0.000001738 19 1 0.000001046 0.000010896 0.000000382 ------------------------------------------------------------------- Cartesian Forces: Max 0.004353016 RMS 0.001052419 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012236169 RMS 0.002730110 Search for a saddle point. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07444 0.00672 0.00820 0.00890 0.01106 Eigenvalues --- 0.01650 0.01662 0.01975 0.02254 0.02308 Eigenvalues --- 0.02446 0.02656 0.02876 0.03037 0.03303 Eigenvalues --- 0.03677 0.06317 0.07453 0.07827 0.08537 Eigenvalues --- 0.09362 0.10298 0.10778 0.10943 0.11159 Eigenvalues --- 0.11244 0.13652 0.14826 0.14957 0.16479 Eigenvalues --- 0.18814 0.20174 0.24283 0.26263 0.26339 Eigenvalues --- 0.26805 0.27170 0.27480 0.27938 0.28064 Eigenvalues --- 0.29187 0.40402 0.41222 0.42784 0.45755 Eigenvalues --- 0.48670 0.56451 0.63937 0.66851 0.70487 Eigenvalues --- 0.79318 Eigenvectors required to have negative eigenvalues: R16 D19 D27 D30 D17 1 -0.65157 -0.29588 0.28391 0.23736 -0.22519 R19 R20 R7 A27 R9 1 0.19956 -0.16493 0.15717 -0.13954 0.13262 RFO step: Lambda0=1.334105211D-03 Lambda=-2.60514378D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04560577 RMS(Int)= 0.00093547 Iteration 2 RMS(Cart)= 0.00141186 RMS(Int)= 0.00028764 Iteration 3 RMS(Cart)= 0.00000258 RMS(Int)= 0.00028764 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028764 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55947 0.00033 0.00000 -0.00107 -0.00107 2.55840 R2 2.73527 0.00060 0.00000 0.00269 0.00269 2.73796 R3 2.05974 0.00000 0.00000 0.00028 0.00028 2.06002 R4 2.76094 -0.00024 0.00000 -0.00037 -0.00037 2.76058 R5 2.05833 0.00000 0.00000 0.00077 0.00077 2.05911 R6 2.75393 -0.00256 0.00000 0.00660 0.00661 2.76054 R7 2.59363 0.00033 0.00000 0.00291 0.00291 2.59654 R8 2.75244 -0.00032 0.00000 0.00704 0.00704 2.75947 R9 2.59853 -0.00234 0.00000 -0.01472 -0.01472 2.58382 R10 2.56021 0.00027 0.00000 -0.00280 -0.00280 2.55741 R11 2.06033 0.00000 0.00000 0.00019 0.00019 2.06053 R12 2.05497 0.00000 0.00000 0.00080 0.00080 2.05577 R13 2.04268 -0.00001 0.00000 0.00535 0.00535 2.04803 R14 2.04202 -0.00001 0.00000 0.00372 0.00372 2.04575 R15 2.04869 0.00000 0.00000 -0.00230 -0.00230 2.04639 R16 3.77945 -0.00286 0.00000 0.20067 0.20065 3.98010 R17 2.05167 -0.00020 0.00000 -0.00306 -0.00284 2.04883 R18 2.68871 -0.00001 0.00000 0.00585 0.00585 2.69456 R19 2.74888 0.00046 0.00000 -0.00723 -0.00723 2.74166 R20 4.05375 -0.00055 0.00000 0.02838 0.02829 4.08204 A1 2.10849 0.00006 0.00000 0.00005 0.00005 2.10854 A2 2.12058 -0.00003 0.00000 0.00059 0.00059 2.12117 A3 2.05410 -0.00003 0.00000 -0.00064 -0.00064 2.05346 A4 2.12199 -0.00074 0.00000 0.00062 0.00062 2.12261 A5 2.11852 0.00038 0.00000 -0.00033 -0.00033 2.11819 A6 2.04267 0.00037 0.00000 -0.00028 -0.00028 2.04239 A7 2.05071 0.00053 0.00000 0.00129 0.00129 2.05200 A8 2.10196 0.00256 0.00000 -0.00033 -0.00034 2.10163 A9 2.12416 -0.00329 0.00000 -0.00159 -0.00159 2.12256 A10 2.06408 0.00103 0.00000 -0.00384 -0.00384 2.06025 A11 2.10800 -0.00626 0.00000 0.00530 0.00530 2.11330 A12 2.10339 0.00505 0.00000 -0.00084 -0.00085 2.10254 A13 2.12323 -0.00093 0.00000 0.00082 0.00082 2.12405 A14 2.04335 0.00046 0.00000 -0.00240 -0.00240 2.04094 A15 2.11654 0.00046 0.00000 0.00159 0.00159 2.11813 A16 2.09722 0.00000 0.00000 0.00118 0.00118 2.09839 A17 2.05887 0.00000 0.00000 -0.00155 -0.00155 2.05732 A18 2.12708 0.00000 0.00000 0.00037 0.00037 2.12745 A19 2.15163 0.00000 0.00000 -0.00756 -0.00792 2.14371 A20 2.12273 0.00000 0.00000 -0.00393 -0.00428 2.11845 A21 1.96613 0.00000 0.00000 -0.00197 -0.00235 1.96377 A22 2.12773 0.00086 0.00000 0.00596 0.00534 2.13308 A23 1.73354 -0.01224 0.00000 -0.03454 -0.03437 1.69917 A24 2.15475 0.00142 0.00000 0.01285 0.01138 2.16614 A25 1.70661 0.00926 0.00000 0.03784 0.03798 1.74459 A26 1.98298 -0.00169 0.00000 -0.00400 -0.00507 1.97791 A27 2.29142 0.00000 0.00000 -0.01326 -0.01326 2.27816 A28 2.14598 -0.00911 0.00000 -0.02546 -0.02626 2.11973 A29 2.00120 -0.00657 0.00000 -0.01210 -0.01104 1.99017 D1 -0.01487 -0.00060 0.00000 0.00015 0.00015 -0.01473 D2 3.13064 -0.00117 0.00000 -0.00203 -0.00202 3.12862 D3 3.13185 0.00012 0.00000 0.00053 0.00053 3.13238 D4 -0.00582 -0.00045 0.00000 -0.00164 -0.00164 -0.00746 D5 0.00326 0.00047 0.00000 -0.00064 -0.00064 0.00262 D6 -3.13186 0.00058 0.00000 0.00019 0.00019 -3.13167 D7 3.13992 -0.00022 0.00000 -0.00100 -0.00101 3.13891 D8 0.00480 -0.00012 0.00000 -0.00018 -0.00018 0.00462 D9 -0.00161 -0.00036 0.00000 0.00233 0.00234 0.00073 D10 3.02114 -0.00243 0.00000 -0.00358 -0.00358 3.01756 D11 3.13623 0.00019 0.00000 0.00441 0.00442 3.14064 D12 -0.12421 -0.00188 0.00000 -0.00150 -0.00150 -0.12571 D13 0.02830 0.00142 0.00000 -0.00434 -0.00434 0.02396 D14 3.03749 0.00029 0.00000 0.00090 0.00090 3.03839 D15 -2.99285 0.00309 0.00000 0.00156 0.00156 -2.99129 D16 0.01635 0.00196 0.00000 0.00680 0.00680 0.02315 D17 2.82439 0.00094 0.00000 -0.02384 -0.02379 2.80060 D18 0.01549 0.00094 0.00000 0.02750 0.02745 0.04294 D19 -0.44114 -0.00093 0.00000 -0.02980 -0.02975 -0.47089 D20 3.03315 -0.00094 0.00000 0.02154 0.02149 3.05464 D21 -0.04082 -0.00158 0.00000 0.00406 0.00405 -0.03677 D22 3.11362 -0.00102 0.00000 0.00246 0.00246 3.11607 D23 -3.05038 0.00044 0.00000 -0.00166 -0.00164 -3.05202 D24 0.10406 0.00100 0.00000 -0.00325 -0.00324 0.10082 D25 -2.91195 0.00467 0.00000 0.01880 0.01885 -2.89310 D26 -1.07410 0.00786 0.00000 0.04338 0.04334 -1.03076 D27 0.44377 0.00133 0.00000 -0.06911 -0.06914 0.37463 D28 0.09427 0.00318 0.00000 0.02394 0.02401 0.11827 D29 1.93211 0.00638 0.00000 0.04853 0.04850 1.98061 D30 -2.83320 -0.00016 0.00000 -0.06396 -0.06399 -2.89719 D31 0.02514 0.00062 0.00000 -0.00147 -0.00147 0.02367 D32 -3.12318 0.00051 0.00000 -0.00234 -0.00234 -3.12552 D33 -3.12983 0.00004 0.00000 0.00016 0.00016 -3.12967 D34 0.00503 -0.00007 0.00000 -0.00071 -0.00071 0.00432 D35 0.69956 -0.00016 0.00000 -0.00397 -0.00314 0.69642 D36 2.86847 0.00006 0.00000 0.00376 0.00333 2.87180 D37 -1.76217 -0.00083 0.00000 -0.01996 -0.02040 -1.78258 D38 -2.34157 0.00083 0.00000 -0.00499 -0.00455 -2.34612 Item Value Threshold Converged? Maximum Force 0.012236 0.000450 NO RMS Force 0.002730 0.000300 NO Maximum Displacement 0.154826 0.001800 NO RMS Displacement 0.046552 0.001200 NO Predicted change in Energy=-6.826464D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.544644 -1.100971 -0.287448 2 6 0 1.476723 -1.384586 0.494866 3 6 0 0.511884 -0.356045 0.875953 4 6 0 0.737775 0.999614 0.380841 5 6 0 1.891216 1.231274 -0.484166 6 6 0 2.759258 0.239898 -0.792642 7 1 0 -1.221209 0.021417 2.113252 8 1 0 3.268449 -1.867750 -0.564044 9 1 0 1.300085 -2.392300 0.869844 10 6 0 -0.638073 -0.695462 1.547040 11 6 0 -0.180366 1.990485 0.592258 12 1 0 2.028834 2.244345 -0.863225 13 1 0 3.627670 0.412349 -1.424758 14 1 0 -0.150582 2.929591 0.053857 15 16 0 -2.052494 -0.358299 -0.249166 16 8 0 -1.782371 -1.431760 -1.148003 17 8 0 -1.804123 1.065200 -0.378956 18 1 0 -0.928417 1.968942 1.376755 19 1 0 -0.837512 -1.717686 1.842379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353849 0.000000 3 C 2.457749 1.460834 0.000000 4 C 2.850236 2.498691 1.460813 0.000000 5 C 2.430028 2.823656 2.504409 1.460250 0.000000 6 C 1.448865 2.437523 2.861826 2.457768 1.353322 7 H 4.604863 3.445990 2.162636 2.792085 4.230547 8 H 1.090115 2.136592 3.457962 3.939404 3.392213 9 H 2.134428 1.089632 2.183491 3.472809 3.913192 10 C 3.695872 2.460553 1.374031 2.475129 3.772985 11 C 4.213865 3.761187 2.462904 1.367298 2.454901 12 H 3.433471 3.913870 3.476767 2.182633 1.090383 13 H 2.180953 3.397132 3.948649 3.457826 2.137902 14 H 4.860675 4.631925 3.451103 2.149630 2.709739 15 S 4.656898 3.749962 2.800344 3.166455 4.258499 16 O 4.424142 3.650059 3.243018 3.821005 4.585594 17 O 4.859264 4.186761 2.993096 2.653835 3.700565 18 H 4.925047 4.220020 2.780437 2.169709 3.457963 19 H 4.044191 2.698598 2.146838 3.464296 4.642751 6 7 8 9 10 6 C 0.000000 7 H 4.933160 0.000000 8 H 2.180301 5.558228 0.000000 9 H 3.438242 3.705268 2.491113 0.000000 10 C 4.229760 1.083771 4.592587 2.663514 0.000000 11 C 3.691055 2.697037 5.302579 4.634392 2.887112 12 H 2.134551 4.935950 4.305286 5.003307 4.643731 13 H 1.087865 6.015145 2.463477 4.306844 5.315580 14 H 4.051935 3.720864 5.923349 5.576091 3.950729 15 S 4.879155 2.533029 5.539858 4.077883 2.310979 16 O 4.852537 3.614196 5.103124 3.807345 3.019075 17 O 4.655825 2.764123 5.862376 4.811436 2.858158 18 H 4.614631 2.102620 6.008377 4.923780 2.685581 19 H 4.869520 1.801409 4.761545 2.443409 1.082563 11 12 13 14 15 11 C 0.000000 12 H 2.657713 0.000000 13 H 4.589118 2.495557 0.000000 14 H 1.082905 2.461799 4.774725 0.000000 15 S 3.119237 4.879350 5.851510 3.810422 0.000000 16 O 4.160131 5.302842 5.722401 4.809220 1.425901 17 O 2.106180 4.039363 5.569945 2.529324 1.450821 18 H 1.084196 3.720039 5.570402 1.810507 3.053394 19 H 3.968019 5.588732 5.928666 5.026716 2.774649 16 17 18 19 16 O 0.000000 17 O 2.612799 0.000000 18 H 4.320696 2.160123 0.000000 19 H 3.149110 3.689596 3.717027 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.508763 -1.177018 -0.225088 2 6 0 1.418674 -1.402178 0.545572 3 6 0 0.483338 -0.331276 0.880762 4 6 0 0.763889 1.001447 0.352449 5 6 0 1.939054 1.169478 -0.497894 6 6 0 2.777709 0.141025 -0.763269 7 1 0 -1.256480 0.139324 2.075988 8 1 0 3.210444 -1.975318 -0.467391 9 1 0 1.201294 -2.392353 0.945069 10 6 0 -0.688758 -0.612557 1.540333 11 6 0 -0.123204 2.028344 0.519937 12 1 0 2.117695 2.166206 -0.902316 13 1 0 3.662086 0.266113 -1.384301 14 1 0 -0.052158 2.950320 -0.043621 15 16 0 -2.060216 -0.278699 -0.289493 16 8 0 -1.811873 -1.385642 -1.153320 17 8 0 -1.761056 1.131362 -0.454157 18 1 0 -0.884714 2.054258 1.291242 19 1 0 -0.928073 -1.618707 1.860229 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6584001 0.8139472 0.6902673 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2458016631 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999737 0.019060 0.004900 0.011739 Ang= 2.63 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) = -0.537898913859E-02 A.U. after 16 cycles NFock= 15 Conv=0.52D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000161109 0.000228105 -0.000178579 2 6 -0.000270535 0.000155244 0.000239742 3 6 0.001368526 0.000399053 -0.000320990 4 6 0.001054307 -0.001244516 -0.000258372 5 6 -0.000282411 0.000118198 0.000330767 6 6 0.000118004 -0.000323523 0.000008518 7 1 0.000249210 0.000114361 0.000528945 8 1 -0.000003795 -0.000004677 0.000000787 9 1 -0.000004290 -0.000008173 -0.000017112 10 6 -0.000887157 -0.000205359 0.000057868 11 6 -0.001399236 0.000257665 -0.000468124 12 1 0.000003186 -0.000004503 -0.000000424 13 1 -0.000013639 -0.000000795 -0.000003230 14 1 0.000267953 0.000407557 0.000165326 15 16 -0.000864679 -0.000742655 -0.000383201 16 8 0.000064101 -0.000210676 -0.000267380 17 8 0.000112203 0.001269115 -0.000201644 18 1 0.000052102 0.000004875 0.000291243 19 1 0.000275041 -0.000209298 0.000475860 ------------------------------------------------------------------- Cartesian Forces: Max 0.001399236 RMS 0.000474044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002853223 RMS 0.000633822 Search for a saddle point. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.08073 0.00671 0.00820 0.00889 0.01105 Eigenvalues --- 0.01654 0.01678 0.01961 0.02272 0.02308 Eigenvalues --- 0.02616 0.02657 0.02859 0.03040 0.03269 Eigenvalues --- 0.03671 0.06307 0.07519 0.07851 0.08516 Eigenvalues --- 0.09365 0.10298 0.10779 0.10943 0.11158 Eigenvalues --- 0.11244 0.13653 0.14827 0.14967 0.16480 Eigenvalues --- 0.18869 0.20611 0.24319 0.26263 0.26337 Eigenvalues --- 0.26806 0.27162 0.27482 0.27944 0.28064 Eigenvalues --- 0.29197 0.40415 0.41265 0.42830 0.45753 Eigenvalues --- 0.48801 0.56689 0.63937 0.66851 0.70503 Eigenvalues --- 0.79748 Eigenvectors required to have negative eigenvalues: R16 D27 D19 D30 D17 1 -0.67225 0.28964 -0.27309 0.23906 -0.20360 R19 R20 R7 A27 R9 1 0.19545 -0.16536 0.15373 -0.13009 0.12947 RFO step: Lambda0=1.424852177D-05 Lambda=-8.93309327D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00762411 RMS(Int)= 0.00002589 Iteration 2 RMS(Cart)= 0.00003574 RMS(Int)= 0.00000821 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000821 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55840 0.00010 0.00000 0.00049 0.00049 2.55889 R2 2.73796 -0.00033 0.00000 -0.00063 -0.00063 2.73733 R3 2.06002 0.00000 0.00000 -0.00001 -0.00001 2.06001 R4 2.76058 -0.00020 0.00000 -0.00070 -0.00070 2.75988 R5 2.05911 0.00000 0.00000 -0.00010 -0.00010 2.05901 R6 2.76054 0.00003 0.00000 -0.00148 -0.00148 2.75906 R7 2.59654 0.00090 0.00000 0.00082 0.00082 2.59736 R8 2.75947 -0.00021 0.00000 -0.00155 -0.00155 2.75793 R9 2.58382 0.00177 0.00000 0.00294 0.00294 2.58676 R10 2.55741 0.00014 0.00000 0.00069 0.00069 2.55810 R11 2.06053 0.00000 0.00000 -0.00004 -0.00004 2.06048 R12 2.05577 -0.00001 0.00000 -0.00012 -0.00012 2.05565 R13 2.04803 0.00022 0.00000 -0.00012 -0.00012 2.04791 R14 2.04575 0.00028 0.00000 0.00030 0.00030 2.04605 R15 2.04639 0.00028 0.00000 0.00073 0.00073 2.04713 R16 3.98010 0.00065 0.00000 -0.01495 -0.01496 3.96514 R17 2.04883 0.00020 0.00000 0.00093 0.00093 2.04976 R18 2.69456 0.00034 0.00000 -0.00003 -0.00003 2.69453 R19 2.74166 0.00101 0.00000 0.00277 0.00277 2.74442 R20 4.08204 0.00013 0.00000 -0.00037 -0.00035 4.08169 A1 2.10854 -0.00007 0.00000 0.00011 0.00011 2.10865 A2 2.12117 0.00003 0.00000 -0.00029 -0.00029 2.12089 A3 2.05346 0.00004 0.00000 0.00018 0.00018 2.05364 A4 2.12261 0.00011 0.00000 -0.00041 -0.00041 2.12219 A5 2.11819 -0.00006 0.00000 -0.00004 -0.00004 2.11815 A6 2.04239 -0.00005 0.00000 0.00045 0.00045 2.04284 A7 2.05200 -0.00001 0.00000 0.00007 0.00007 2.05207 A8 2.10163 -0.00039 0.00000 0.00097 0.00097 2.10260 A9 2.12256 0.00044 0.00000 -0.00091 -0.00091 2.12166 A10 2.06025 -0.00013 0.00000 0.00093 0.00093 2.06117 A11 2.11330 0.00110 0.00000 -0.00133 -0.00133 2.11197 A12 2.10254 -0.00092 0.00000 0.00086 0.00086 2.10340 A13 2.12405 0.00017 0.00000 -0.00047 -0.00047 2.12358 A14 2.04094 -0.00008 0.00000 0.00064 0.00064 2.04159 A15 2.11813 -0.00009 0.00000 -0.00017 -0.00017 2.11797 A16 2.09839 -0.00007 0.00000 -0.00017 -0.00017 2.09822 A17 2.05732 0.00004 0.00000 0.00034 0.00034 2.05766 A18 2.12745 0.00003 0.00000 -0.00017 -0.00017 2.12728 A19 2.14371 -0.00018 0.00000 -0.00084 -0.00085 2.14286 A20 2.11845 -0.00016 0.00000 -0.00098 -0.00099 2.11746 A21 1.96377 0.00006 0.00000 -0.00082 -0.00084 1.96294 A22 2.13308 -0.00014 0.00000 0.00041 0.00038 2.13345 A23 1.69917 0.00285 0.00000 0.00661 0.00662 1.70579 A24 2.16614 -0.00037 0.00000 -0.00272 -0.00276 2.16337 A25 1.74459 -0.00187 0.00000 0.00030 0.00030 1.74489 A26 1.97791 0.00039 0.00000 0.00065 0.00061 1.97852 A27 2.27816 -0.00017 0.00000 -0.00157 -0.00157 2.27658 A28 2.11973 0.00169 0.00000 -0.00186 -0.00186 2.11786 A29 1.99017 0.00112 0.00000 -0.00455 -0.00454 1.98563 D1 -0.01473 0.00015 0.00000 -0.00002 -0.00002 -0.01474 D2 3.12862 0.00026 0.00000 -0.00033 -0.00033 3.12829 D3 3.13238 -0.00002 0.00000 -0.00011 -0.00011 3.13227 D4 -0.00746 0.00010 0.00000 -0.00042 -0.00042 -0.00789 D5 0.00262 -0.00011 0.00000 -0.00085 -0.00085 0.00177 D6 -3.13167 -0.00013 0.00000 -0.00076 -0.00076 -3.13243 D7 3.13891 0.00005 0.00000 -0.00077 -0.00077 3.13815 D8 0.00462 0.00003 0.00000 -0.00067 -0.00067 0.00395 D9 0.00073 0.00009 0.00000 0.00187 0.00186 0.00259 D10 3.01756 0.00055 0.00000 0.00301 0.00301 3.02057 D11 3.14064 -0.00003 0.00000 0.00217 0.00217 -3.14038 D12 -0.12571 0.00043 0.00000 0.00331 0.00331 -0.12240 D13 0.02396 -0.00034 0.00000 -0.00279 -0.00279 0.02117 D14 3.03839 -0.00001 0.00000 0.00140 0.00139 3.03978 D15 -2.99129 -0.00074 0.00000 -0.00409 -0.00409 -2.99538 D16 0.02315 -0.00041 0.00000 0.00009 0.00009 0.02324 D17 2.80060 -0.00070 0.00000 -0.00344 -0.00343 2.79717 D18 0.04294 0.00023 0.00000 0.00528 0.00528 0.04822 D19 -0.47089 -0.00025 0.00000 -0.00216 -0.00216 -0.47305 D20 3.05464 0.00067 0.00000 0.00655 0.00655 3.06119 D21 -0.03677 0.00038 0.00000 0.00205 0.00205 -0.03472 D22 3.11607 0.00024 0.00000 0.00158 0.00158 3.11765 D23 -3.05202 -0.00010 0.00000 -0.00194 -0.00194 -3.05396 D24 0.10082 -0.00024 0.00000 -0.00241 -0.00242 0.09840 D25 -2.89310 -0.00136 0.00000 -0.01359 -0.01359 -2.90669 D26 -1.03076 -0.00170 0.00000 -0.00848 -0.00847 -1.03923 D27 0.37463 -0.00012 0.00000 0.00352 0.00351 0.37814 D28 0.11827 -0.00095 0.00000 -0.00931 -0.00931 0.10897 D29 1.98061 -0.00130 0.00000 -0.00420 -0.00419 1.97642 D30 -2.89719 0.00028 0.00000 0.00780 0.00779 -2.88940 D31 0.02367 -0.00015 0.00000 -0.00022 -0.00022 0.02345 D32 -3.12552 -0.00013 0.00000 -0.00032 -0.00032 -3.12584 D33 -3.12967 -0.00001 0.00000 0.00028 0.00028 -3.12939 D34 0.00432 0.00001 0.00000 0.00018 0.00018 0.00451 D35 0.69642 -0.00017 0.00000 0.00186 0.00187 0.69829 D36 2.87180 0.00002 0.00000 0.00438 0.00438 2.87618 D37 -1.78258 0.00011 0.00000 0.00108 0.00107 -1.78150 D38 -2.34612 -0.00016 0.00000 0.00158 0.00158 -2.34454 Item Value Threshold Converged? Maximum Force 0.002853 0.000450 NO RMS Force 0.000634 0.000300 NO Maximum Displacement 0.024597 0.001800 NO RMS Displacement 0.007607 0.001200 NO Predicted change in Energy=-3.756951D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.547757 -1.101282 -0.285190 2 6 0 1.480060 -1.385890 0.497516 3 6 0 0.513603 -0.358570 0.876371 4 6 0 0.735802 0.995372 0.377218 5 6 0 1.888849 1.228931 -0.486421 6 6 0 2.759805 0.238854 -0.792450 7 1 0 -1.216028 0.021198 2.117535 8 1 0 3.273074 -1.867206 -0.560178 9 1 0 1.305293 -2.393393 0.873786 10 6 0 -0.635004 -0.697117 1.551090 11 6 0 -0.185713 1.985148 0.589152 12 1 0 2.024413 2.241552 -0.867354 13 1 0 3.628272 0.412460 -1.424065 14 1 0 -0.153177 2.928461 0.057526 15 16 0 -2.060210 -0.349339 -0.258532 16 8 0 -1.790890 -1.419911 -1.161019 17 8 0 -1.806521 1.075084 -0.384230 18 1 0 -0.928897 1.961932 1.378890 19 1 0 -0.829096 -1.718028 1.854990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354107 0.000000 3 C 2.457362 1.460464 0.000000 4 C 2.849197 2.497759 1.460030 0.000000 5 C 2.429927 2.823566 2.503730 1.459431 0.000000 6 C 1.448530 2.437529 2.861346 2.457036 1.353687 7 H 4.604251 3.445758 2.162483 2.790585 4.228412 8 H 1.090111 2.136652 3.457504 3.938377 3.392283 9 H 2.134595 1.089580 2.183411 3.471977 3.913046 10 C 3.696653 2.461285 1.374466 2.474188 3.772393 11 C 4.214544 3.761262 2.462632 1.368855 2.456121 12 H 3.433270 3.913760 3.476170 2.182301 1.090361 13 H 2.180817 3.397256 3.948121 3.456991 2.138081 14 H 4.863263 4.634078 3.452489 2.151586 2.711854 15 S 4.668992 3.765575 2.812934 3.167035 4.258866 16 O 4.437619 3.667562 3.253934 3.818892 4.583877 17 O 4.868893 4.199462 3.004572 2.655102 3.699983 18 H 4.923370 4.217559 2.778140 2.169980 3.457799 19 H 4.045230 2.699121 2.146779 3.463417 4.642629 6 7 8 9 10 6 C 0.000000 7 H 4.931798 0.000000 8 H 2.180111 5.557720 0.000000 9 H 3.438120 3.705970 2.491042 0.000000 10 C 4.230005 1.083708 4.593434 2.664741 0.000000 11 C 3.692484 2.693438 5.303282 4.634192 2.884741 12 H 2.134763 4.933557 4.305276 5.003140 4.642967 13 H 1.087802 6.013590 2.463604 4.306874 5.315847 14 H 4.054862 3.718262 5.926144 5.578131 3.950659 15 S 4.885036 2.548653 5.553272 4.097183 2.329569 16 O 4.857588 3.627145 5.119064 3.830724 3.035464 17 O 4.660178 2.778162 5.872845 4.826626 2.873780 18 H 4.614134 2.096304 6.006567 4.920934 2.680777 19 H 4.870168 1.800987 4.762677 2.444278 1.082722 11 12 13 14 15 11 C 0.000000 12 H 2.659287 0.000000 13 H 4.590520 2.495570 0.000000 14 H 1.083293 2.463563 4.777523 0.000000 15 S 3.111613 4.875194 5.856418 3.805343 0.000000 16 O 4.151400 5.296138 5.726613 4.803675 1.425883 17 O 2.098264 4.033622 5.572908 2.522638 1.452287 18 H 1.084688 3.720999 5.570028 1.811608 3.050081 19 H 3.966082 5.588555 5.929529 5.027684 2.802843 16 17 18 19 16 O 0.000000 17 O 2.613167 0.000000 18 H 4.316368 2.159935 0.000000 19 H 3.179659 3.710922 3.711972 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.518768 -1.166210 -0.233090 2 6 0 1.432642 -1.400899 0.540769 3 6 0 0.491580 -0.337238 0.881335 4 6 0 0.760069 0.997305 0.353513 5 6 0 1.931110 1.176564 -0.498818 6 6 0 2.776816 0.154634 -0.768834 7 1 0 -1.242944 0.122157 2.088280 8 1 0 3.225047 -1.959187 -0.479466 9 1 0 1.223368 -2.393577 0.938236 10 6 0 -0.675521 -0.626086 1.547367 11 6 0 -0.134899 2.018131 0.528753 12 1 0 2.101412 2.175378 -0.901628 13 1 0 3.658512 0.287799 -1.391885 14 1 0 -0.067545 2.947039 -0.024527 15 16 0 -2.065166 -0.280897 -0.290193 16 8 0 -1.815013 -1.380224 -1.163145 17 8 0 -1.768229 1.132154 -0.445920 18 1 0 -0.889131 2.035434 1.308101 19 1 0 -0.903516 -1.633347 1.872532 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6571635 0.8105271 0.6892823 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0630327503 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.002696 -0.001080 -0.001745 Ang= -0.39 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) = -0.540620100145E-02 A.U. after 14 cycles NFock= 13 Conv=0.99D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016526 -0.000018555 0.000018291 2 6 0.000025311 -0.000023873 -0.000031617 3 6 -0.000222414 -0.000044888 -0.000010353 4 6 -0.000019636 0.000176131 0.000057075 5 6 0.000016419 -0.000022133 -0.000023773 6 6 -0.000011072 0.000028119 -0.000001549 7 1 -0.000065120 -0.000048242 -0.000111613 8 1 0.000000137 -0.000000168 0.000000212 9 1 0.000001455 0.000002135 0.000003436 10 6 0.000082583 0.000070935 -0.000092304 11 6 -0.000060641 -0.000051150 -0.000031427 12 1 0.000001211 -0.000000265 -0.000000718 13 1 0.000000865 0.000001175 0.000001060 14 1 0.000042050 -0.000033187 -0.000025190 15 16 0.000220938 0.000027067 0.000209952 16 8 -0.000002431 0.000032253 0.000058821 17 8 0.000072376 -0.000159555 0.000127278 18 1 0.000025487 0.000009577 -0.000023762 19 1 -0.000090992 0.000054625 -0.000123819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000222414 RMS 0.000074315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000960104 RMS 0.000211931 Search for a saddle point. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.09979 0.00602 0.00820 0.00866 0.01106 Eigenvalues --- 0.01549 0.01687 0.01911 0.02257 0.02282 Eigenvalues --- 0.02494 0.02683 0.02858 0.03038 0.03209 Eigenvalues --- 0.03600 0.06277 0.07714 0.07924 0.08521 Eigenvalues --- 0.09461 0.10299 0.10780 0.10943 0.11158 Eigenvalues --- 0.11244 0.13651 0.14828 0.14997 0.16484 Eigenvalues --- 0.18969 0.22290 0.24707 0.26263 0.26341 Eigenvalues --- 0.26816 0.27163 0.27493 0.27993 0.28066 Eigenvalues --- 0.29273 0.40466 0.41420 0.43038 0.45752 Eigenvalues --- 0.49258 0.57752 0.63937 0.66850 0.70564 Eigenvalues --- 0.81616 Eigenvectors required to have negative eigenvalues: R16 D27 D30 D19 R19 1 -0.67803 0.27141 0.25365 -0.25028 0.19478 D17 A29 R7 R20 A25 1 -0.18734 -0.15562 0.14847 -0.14775 0.14499 RFO step: Lambda0=4.717082123D-06 Lambda=-8.66464712D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00222066 RMS(Int)= 0.00000243 Iteration 2 RMS(Cart)= 0.00000413 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55889 0.00000 0.00000 -0.00013 -0.00013 2.55876 R2 2.73733 0.00006 0.00000 0.00016 0.00016 2.73749 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.75988 0.00001 0.00000 0.00019 0.00019 2.76006 R5 2.05901 0.00000 0.00000 0.00003 0.00003 2.05904 R6 2.75906 -0.00012 0.00000 0.00047 0.00047 2.75952 R7 2.59736 -0.00012 0.00000 -0.00024 -0.00024 2.59713 R8 2.75793 -0.00001 0.00000 0.00037 0.00037 2.75830 R9 2.58676 -0.00028 0.00000 -0.00066 -0.00066 2.58610 R10 2.55810 0.00000 0.00000 -0.00017 -0.00017 2.55792 R11 2.06048 0.00000 0.00000 0.00002 0.00002 2.06050 R12 2.05565 0.00000 0.00000 0.00003 0.00003 2.05567 R13 2.04791 -0.00006 0.00000 0.00004 0.00004 2.04796 R14 2.04605 -0.00007 0.00000 -0.00002 -0.00002 2.04603 R15 2.04713 -0.00002 0.00000 -0.00004 -0.00004 2.04709 R16 3.96514 -0.00029 0.00000 0.00716 0.00716 3.97231 R17 2.04976 -0.00003 0.00000 -0.00026 -0.00026 2.04951 R18 2.69453 -0.00006 0.00000 0.00001 0.00001 2.69454 R19 2.74442 -0.00007 0.00000 -0.00076 -0.00076 2.74367 R20 4.08169 -0.00008 0.00000 0.00007 0.00007 4.08175 A1 2.10865 0.00001 0.00000 -0.00004 -0.00004 2.10861 A2 2.12089 0.00000 0.00000 0.00007 0.00007 2.12095 A3 2.05364 0.00000 0.00000 -0.00003 -0.00003 2.05361 A4 2.12219 -0.00005 0.00000 0.00013 0.00013 2.12232 A5 2.11815 0.00003 0.00000 -0.00001 -0.00001 2.11814 A6 2.04284 0.00002 0.00000 -0.00011 -0.00011 2.04272 A7 2.05207 0.00003 0.00000 -0.00002 -0.00002 2.05205 A8 2.10260 0.00015 0.00000 -0.00034 -0.00034 2.10225 A9 2.12166 -0.00020 0.00000 0.00038 0.00038 2.12204 A10 2.06117 0.00006 0.00000 -0.00028 -0.00028 2.06089 A11 2.11197 -0.00043 0.00000 0.00044 0.00044 2.11241 A12 2.10340 0.00036 0.00000 -0.00025 -0.00025 2.10315 A13 2.12358 -0.00006 0.00000 0.00018 0.00018 2.12375 A14 2.04159 0.00003 0.00000 -0.00016 -0.00016 2.04143 A15 2.11797 0.00003 0.00000 -0.00001 -0.00001 2.11796 A16 2.09822 0.00001 0.00000 0.00004 0.00004 2.09826 A17 2.05766 0.00000 0.00000 -0.00007 -0.00007 2.05759 A18 2.12728 0.00000 0.00000 0.00004 0.00004 2.12732 A19 2.14286 0.00006 0.00000 0.00026 0.00026 2.14312 A20 2.11746 0.00005 0.00000 0.00033 0.00033 2.11779 A21 1.96294 -0.00004 0.00000 0.00006 0.00006 1.96300 A22 2.13345 0.00000 0.00000 -0.00042 -0.00042 2.13303 A23 1.70579 -0.00096 0.00000 -0.00142 -0.00142 1.70436 A24 2.16337 0.00012 0.00000 0.00075 0.00074 2.16412 A25 1.74489 0.00076 0.00000 0.00205 0.00205 1.74695 A26 1.97852 -0.00009 0.00000 0.00004 0.00004 1.97856 A27 2.27658 0.00005 0.00000 0.00046 0.00046 2.27704 A28 2.11786 -0.00058 0.00000 0.00053 0.00053 2.11839 A29 1.98563 -0.00041 0.00000 0.00152 0.00153 1.98716 D1 -0.01474 -0.00005 0.00000 0.00010 0.00010 -0.01464 D2 3.12829 -0.00010 0.00000 0.00022 0.00022 3.12851 D3 3.13227 0.00001 0.00000 0.00004 0.00004 3.13231 D4 -0.00789 -0.00004 0.00000 0.00016 0.00016 -0.00772 D5 0.00177 0.00004 0.00000 0.00000 0.00000 0.00177 D6 -3.13243 0.00005 0.00000 -0.00004 -0.00004 -3.13247 D7 3.13815 -0.00002 0.00000 0.00006 0.00006 3.13821 D8 0.00395 -0.00001 0.00000 0.00002 0.00002 0.00397 D9 0.00259 -0.00003 0.00000 -0.00007 -0.00007 0.00252 D10 3.02057 -0.00020 0.00000 0.00011 0.00011 3.02068 D11 -3.14038 0.00001 0.00000 -0.00019 -0.00019 -3.14057 D12 -0.12240 -0.00016 0.00000 -0.00001 -0.00001 -0.12241 D13 0.02117 0.00012 0.00000 -0.00006 -0.00006 0.02111 D14 3.03978 0.00000 0.00000 -0.00083 -0.00083 3.03895 D15 -2.99538 0.00027 0.00000 -0.00019 -0.00019 -2.99557 D16 0.02324 0.00015 0.00000 -0.00096 -0.00096 0.02228 D17 2.79717 0.00019 0.00000 0.00097 0.00097 2.79813 D18 0.04822 -0.00005 0.00000 -0.00111 -0.00111 0.04711 D19 -0.47305 0.00003 0.00000 0.00113 0.00113 -0.47192 D20 3.06119 -0.00021 0.00000 -0.00096 -0.00096 3.06023 D21 -0.03472 -0.00013 0.00000 0.00016 0.00016 -0.03456 D22 3.11765 -0.00009 0.00000 0.00015 0.00015 3.11780 D23 -3.05396 0.00004 0.00000 0.00088 0.00088 -3.05308 D24 0.09840 0.00009 0.00000 0.00087 0.00087 0.09928 D25 -2.90669 0.00039 0.00000 0.00171 0.00171 -2.90498 D26 -1.03923 0.00066 0.00000 0.00309 0.00309 -1.03614 D27 0.37814 0.00014 0.00000 -0.00159 -0.00159 0.37655 D28 0.10897 0.00025 0.00000 0.00091 0.00091 0.10988 D29 1.97642 0.00052 0.00000 0.00230 0.00230 1.97872 D30 -2.88940 0.00000 0.00000 -0.00238 -0.00238 -2.89178 D31 0.02345 0.00005 0.00000 -0.00013 -0.00013 0.02332 D32 -3.12584 0.00004 0.00000 -0.00009 -0.00009 -3.12593 D33 -3.12939 0.00001 0.00000 -0.00013 -0.00013 -3.12951 D34 0.00451 0.00000 0.00000 -0.00008 -0.00008 0.00442 D35 0.69829 0.00008 0.00000 -0.00110 -0.00110 0.69719 D36 2.87618 0.00000 0.00000 -0.00140 -0.00140 2.87478 D37 -1.78150 -0.00002 0.00000 0.00016 0.00016 -1.78134 D38 -2.34454 0.00006 0.00000 0.00008 0.00008 -2.34446 Item Value Threshold Converged? Maximum Force 0.000960 0.000450 NO RMS Force 0.000212 0.000300 YES Maximum Displacement 0.007690 0.001800 NO RMS Displacement 0.002223 0.001200 NO Predicted change in Energy=-1.973642D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.547036 -1.101160 -0.286000 2 6 0 1.479081 -1.385533 0.496321 3 6 0 0.513192 -0.357825 0.875950 4 6 0 0.736437 0.996620 0.377906 5 6 0 1.890074 1.229782 -0.485386 6 6 0 2.760194 0.239318 -0.792130 7 1 0 -1.216856 0.021400 2.116798 8 1 0 3.271827 -1.867385 -0.561542 9 1 0 1.303577 -2.393182 0.871907 10 6 0 -0.635404 -0.696581 1.550324 11 6 0 -0.184289 1.986749 0.589357 12 1 0 2.026575 2.242641 -0.865379 13 1 0 3.628907 0.412716 -1.423490 14 1 0 -0.151001 2.929555 0.056921 15 16 0 -2.059811 -0.352527 -0.256038 16 8 0 -1.790380 -1.423981 -1.157454 17 8 0 -1.807754 1.071658 -0.383064 18 1 0 -0.929407 1.963756 1.377091 19 1 0 -0.830608 -1.717767 1.852544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354040 0.000000 3 C 2.457478 1.460562 0.000000 4 C 2.849513 2.498038 1.460276 0.000000 5 C 2.429948 2.823569 2.503904 1.459629 0.000000 6 C 1.448616 2.437520 2.861484 2.457252 1.353595 7 H 4.604396 3.445791 2.162541 2.791084 4.229014 8 H 1.090112 2.136632 3.457632 3.938691 3.392268 9 H 2.134540 1.089598 2.183439 3.472239 3.913068 10 C 3.696444 2.461021 1.374340 2.474559 3.772669 11 C 4.214448 3.761349 2.462853 1.368504 2.455820 12 H 3.433303 3.913774 3.476345 2.182380 1.090371 13 H 2.180860 3.397224 3.948270 3.457218 2.138031 14 H 4.862475 4.633597 3.452365 2.151003 2.710961 15 S 4.667375 3.762565 2.811008 3.168766 4.261208 16 O 4.435857 3.664127 3.252363 3.821182 4.586925 17 O 4.867727 4.196951 3.002554 2.656617 3.702622 18 H 4.923946 4.218330 2.778844 2.169968 3.457891 19 H 4.045004 2.698959 2.146853 3.463825 4.642852 6 7 8 9 10 6 C 0.000000 7 H 4.932168 0.000000 8 H 2.180169 5.557813 0.000000 9 H 3.438141 3.705744 2.491033 0.000000 10 C 4.230022 1.083732 4.593170 2.664273 0.000000 11 C 3.692155 2.694786 5.303174 4.634370 2.885693 12 H 2.134681 4.934281 4.305262 5.003174 4.643359 13 H 1.087816 6.013999 2.463599 4.306864 5.315869 14 H 4.053803 3.719746 5.925275 5.577771 3.951425 15 S 4.885706 2.545730 5.551080 4.092543 2.325995 16 O 4.858781 3.624745 5.116410 3.824948 3.032349 17 O 4.661146 2.775159 5.871284 4.822910 2.870377 18 H 4.614365 2.098223 6.007188 4.921823 2.682134 19 H 4.870149 1.801033 4.762370 2.443886 1.082711 11 12 13 14 15 11 C 0.000000 12 H 2.658882 0.000000 13 H 4.590163 2.495513 0.000000 14 H 1.083272 2.462585 4.776379 0.000000 15 S 3.115203 4.879010 5.857478 3.809666 0.000000 16 O 4.154992 5.300808 5.728255 4.807862 1.425888 17 O 2.102054 4.038058 5.574404 2.527884 1.451885 18 H 1.084553 3.720790 5.570207 1.811500 3.051244 19 H 3.966965 5.588867 5.929472 5.028293 2.796594 16 17 18 19 16 O 0.000000 17 O 2.613082 0.000000 18 H 4.317633 2.159971 0.000000 19 H 3.172942 3.705894 3.713412 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.516126 -1.170061 -0.231276 2 6 0 1.428760 -1.401589 0.541675 3 6 0 0.489899 -0.335432 0.880926 4 6 0 0.762191 0.998445 0.352689 5 6 0 1.934760 1.174120 -0.498626 6 6 0 2.778020 0.149965 -0.767400 7 1 0 -1.245143 0.128061 2.085661 8 1 0 3.220655 -1.964905 -0.476648 9 1 0 1.216699 -2.393520 0.939578 10 6 0 -0.678203 -0.621568 1.546114 11 6 0 -0.130290 2.021399 0.525454 12 1 0 2.108065 2.172340 -0.901654 13 1 0 3.660653 0.280550 -1.389695 14 1 0 -0.060128 2.948916 -0.029764 15 16 0 -2.065219 -0.279964 -0.289572 16 8 0 -1.816291 -1.381720 -1.159817 17 8 0 -1.767281 1.132135 -0.448252 18 1 0 -0.886971 2.041278 1.302173 19 1 0 -0.909321 -1.628283 1.870723 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6574299 0.8108236 0.6890351 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0697121141 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000866 0.000171 0.000649 Ang= 0.13 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) = -0.540823423432E-02 A.U. after 13 cycles NFock= 12 Conv=0.95D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002985 0.000005176 -0.000000694 2 6 -0.000003516 -0.000000881 0.000001570 3 6 -0.000005313 0.000003398 -0.000006227 4 6 0.000031240 -0.000011116 0.000000732 5 6 -0.000006872 0.000002621 0.000010661 6 6 0.000002103 -0.000007177 -0.000000340 7 1 -0.000000902 -0.000007424 -0.000007993 8 1 -0.000000430 -0.000000241 -0.000000247 9 1 -0.000001680 -0.000000378 -0.000002935 10 6 -0.000014857 0.000014772 -0.000022477 11 6 -0.000093335 -0.000022408 -0.000051571 12 1 0.000000193 -0.000000507 -0.000000689 13 1 -0.000000068 0.000000410 0.000000828 14 1 0.000030777 0.000014833 0.000013596 15 16 0.000025393 -0.000037935 0.000038565 16 8 0.000001685 0.000004371 0.000007695 17 8 0.000024356 0.000036896 0.000016886 18 1 0.000011668 -0.000002398 0.000009528 19 1 -0.000003426 0.000007988 -0.000006888 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093335 RMS 0.000019648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000114660 RMS 0.000028321 Search for a saddle point. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.08140 0.00335 0.00817 0.00863 0.01101 Eigenvalues --- 0.01260 0.01713 0.01864 0.02230 0.02279 Eigenvalues --- 0.02435 0.02686 0.02769 0.03040 0.03104 Eigenvalues --- 0.03583 0.06223 0.07725 0.07884 0.08518 Eigenvalues --- 0.09461 0.10297 0.10779 0.10943 0.11158 Eigenvalues --- 0.11244 0.13654 0.14828 0.14985 0.16483 Eigenvalues --- 0.18967 0.21852 0.24553 0.26263 0.26339 Eigenvalues --- 0.26809 0.27157 0.27491 0.27982 0.28064 Eigenvalues --- 0.29201 0.40453 0.41424 0.42992 0.45743 Eigenvalues --- 0.49273 0.57753 0.63937 0.66843 0.70562 Eigenvalues --- 0.81649 Eigenvectors required to have negative eigenvalues: R16 D19 D27 D30 D17 1 -0.61070 -0.29456 0.24860 0.24772 -0.23097 R19 A25 D18 A29 R7 1 0.19645 0.18603 0.16535 -0.16419 0.15375 RFO step: Lambda0=2.424231243D-07 Lambda=-3.21152619D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00127180 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55876 0.00000 0.00000 -0.00005 -0.00005 2.55871 R2 2.73749 0.00000 0.00000 0.00007 0.00007 2.73756 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06002 R4 2.76006 0.00000 0.00000 0.00007 0.00007 2.76014 R5 2.05904 0.00000 0.00000 0.00001 0.00001 2.05905 R6 2.75952 -0.00003 0.00000 0.00019 0.00019 2.75971 R7 2.59713 -0.00001 0.00000 -0.00018 -0.00018 2.59695 R8 2.75830 -0.00001 0.00000 0.00008 0.00008 2.75838 R9 2.58610 0.00000 0.00000 -0.00023 -0.00023 2.58587 R10 2.55792 0.00001 0.00000 -0.00005 -0.00005 2.55787 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05567 0.00000 0.00000 0.00001 0.00001 2.05568 R13 2.04796 -0.00001 0.00000 -0.00001 -0.00001 2.04795 R14 2.04603 -0.00001 0.00000 -0.00001 -0.00001 2.04602 R15 2.04709 0.00001 0.00000 -0.00001 -0.00001 2.04708 R16 3.97231 -0.00006 0.00000 0.00282 0.00282 3.97513 R17 2.04951 0.00000 0.00000 -0.00003 -0.00003 2.04948 R18 2.69454 -0.00001 0.00000 -0.00003 -0.00003 2.69451 R19 2.74367 0.00003 0.00000 -0.00020 -0.00020 2.74347 R20 4.08175 -0.00001 0.00000 -0.00027 -0.00027 4.08148 A1 2.10861 0.00000 0.00000 0.00002 0.00002 2.10863 A2 2.12095 0.00000 0.00000 0.00001 0.00001 2.12096 A3 2.05361 0.00000 0.00000 -0.00003 -0.00003 2.05358 A4 2.12232 -0.00001 0.00000 0.00001 0.00001 2.12233 A5 2.11814 0.00000 0.00000 0.00000 0.00000 2.11814 A6 2.04272 0.00000 0.00000 -0.00001 -0.00001 2.04271 A7 2.05205 0.00001 0.00000 -0.00003 -0.00003 2.05203 A8 2.10225 0.00002 0.00000 -0.00001 -0.00001 2.10225 A9 2.12204 -0.00003 0.00000 0.00006 0.00006 2.12210 A10 2.06089 0.00001 0.00000 -0.00002 -0.00002 2.06088 A11 2.11241 -0.00006 0.00000 -0.00001 -0.00001 2.11240 A12 2.10315 0.00005 0.00000 0.00010 0.00010 2.10325 A13 2.12375 -0.00001 0.00000 0.00001 0.00001 2.12376 A14 2.04143 0.00000 0.00000 -0.00002 -0.00002 2.04140 A15 2.11796 0.00000 0.00000 0.00001 0.00001 2.11797 A16 2.09826 0.00000 0.00000 0.00002 0.00002 2.09828 A17 2.05759 0.00000 0.00000 -0.00003 -0.00003 2.05756 A18 2.12732 0.00000 0.00000 0.00001 0.00001 2.12732 A19 2.14312 0.00001 0.00000 0.00010 0.00010 2.14322 A20 2.11779 0.00000 0.00000 0.00011 0.00011 2.11790 A21 1.96300 0.00000 0.00000 -0.00009 -0.00009 1.96291 A22 2.13303 0.00000 0.00000 -0.00003 -0.00003 2.13300 A23 1.70436 -0.00011 0.00000 -0.00026 -0.00026 1.70410 A24 2.16412 0.00001 0.00000 0.00004 0.00004 2.16416 A25 1.74695 0.00011 0.00000 0.00211 0.00211 1.74906 A26 1.97856 -0.00001 0.00000 -0.00007 -0.00007 1.97849 A27 2.27704 0.00000 0.00000 0.00013 0.00013 2.27717 A28 2.11839 -0.00009 0.00000 -0.00045 -0.00045 2.11794 A29 1.98716 -0.00007 0.00000 -0.00057 -0.00057 1.98659 D1 -0.01464 -0.00001 0.00000 -0.00024 -0.00024 -0.01488 D2 3.12851 -0.00001 0.00000 -0.00040 -0.00040 3.12811 D3 3.13231 0.00000 0.00000 -0.00009 -0.00009 3.13222 D4 -0.00772 0.00000 0.00000 -0.00026 -0.00026 -0.00798 D5 0.00177 0.00000 0.00000 -0.00046 -0.00046 0.00131 D6 -3.13247 0.00001 0.00000 -0.00039 -0.00039 -3.13285 D7 3.13821 0.00000 0.00000 -0.00060 -0.00060 3.13761 D8 0.00397 0.00000 0.00000 -0.00053 -0.00053 0.00344 D9 0.00252 0.00000 0.00000 0.00115 0.00115 0.00367 D10 3.02068 -0.00002 0.00000 0.00142 0.00142 3.02210 D11 -3.14057 0.00000 0.00000 0.00131 0.00131 -3.13926 D12 -0.12241 -0.00002 0.00000 0.00159 0.00159 -0.12082 D13 0.02111 0.00001 0.00000 -0.00136 -0.00136 0.01974 D14 3.03895 0.00000 0.00000 -0.00075 -0.00075 3.03820 D15 -2.99557 0.00003 0.00000 -0.00164 -0.00164 -2.99721 D16 0.02228 0.00002 0.00000 -0.00103 -0.00103 0.02125 D17 2.79813 0.00001 0.00000 0.00075 0.00075 2.79889 D18 0.04711 0.00000 0.00000 0.00038 0.00038 0.04748 D19 -0.47192 0.00000 0.00000 0.00104 0.00104 -0.47089 D20 3.06023 -0.00001 0.00000 0.00066 0.00066 3.06089 D21 -0.03456 -0.00001 0.00000 0.00074 0.00074 -0.03382 D22 3.11780 -0.00001 0.00000 0.00066 0.00066 3.11847 D23 -3.05308 0.00000 0.00000 0.00014 0.00014 -3.05294 D24 0.09928 0.00001 0.00000 0.00006 0.00006 0.09934 D25 -2.90498 0.00002 0.00000 -0.00182 -0.00182 -2.90680 D26 -1.03614 0.00008 0.00000 0.00058 0.00058 -1.03556 D27 0.37655 0.00003 0.00000 -0.00127 -0.00127 0.37527 D28 0.10988 0.00001 0.00000 -0.00120 -0.00120 0.10868 D29 1.97872 0.00007 0.00000 0.00120 0.00120 1.97991 D30 -2.89178 0.00002 0.00000 -0.00065 -0.00065 -2.89244 D31 0.02332 0.00001 0.00000 0.00019 0.00019 0.02350 D32 -3.12593 0.00000 0.00000 0.00011 0.00011 -3.12582 D33 -3.12951 0.00000 0.00000 0.00027 0.00027 -3.12925 D34 0.00442 0.00000 0.00000 0.00020 0.00020 0.00462 D35 0.69719 0.00001 0.00000 0.00056 0.00056 0.69775 D36 2.87478 0.00000 0.00000 0.00105 0.00105 2.87583 D37 -1.78134 0.00000 0.00000 -0.00050 -0.00050 -1.78184 D38 -2.34446 0.00001 0.00000 -0.00015 -0.00015 -2.34461 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.004120 0.001800 NO RMS Displacement 0.001272 0.001200 NO Predicted change in Energy=-3.936206D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.546791 -1.101116 -0.286456 2 6 0 1.478434 -1.385569 0.495243 3 6 0 0.512991 -0.357625 0.875512 4 6 0 0.736423 0.996919 0.377523 5 6 0 1.890745 1.230195 -0.484896 6 6 0 2.760772 0.239662 -0.791560 7 1 0 -1.216498 0.022056 2.116944 8 1 0 3.271270 -1.867493 -0.562398 9 1 0 1.302130 -2.393494 0.869727 10 6 0 -0.635136 -0.696112 1.550626 11 6 0 -0.184229 1.986988 0.588791 12 1 0 2.027734 2.243197 -0.864330 13 1 0 3.630020 0.413156 -1.422161 14 1 0 -0.149795 2.930438 0.057582 15 16 0 -2.060193 -0.353645 -0.255206 16 8 0 -1.790852 -1.426045 -1.155498 17 8 0 -1.808682 1.070391 -0.383791 18 1 0 -0.930254 1.963504 1.375632 19 1 0 -0.830282 -1.717153 1.853349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354014 0.000000 3 C 2.457496 1.460601 0.000000 4 C 2.849570 2.498137 1.460377 0.000000 5 C 2.429976 2.823631 2.504013 1.459672 0.000000 6 C 1.448655 2.437545 2.861537 2.457271 1.353567 7 H 4.604367 3.445865 2.162509 2.791030 4.228964 8 H 1.090114 2.136613 3.457656 3.938751 3.392274 9 H 2.134522 1.089603 2.183469 3.472346 3.913130 10 C 3.696425 2.460968 1.374245 2.474611 3.772808 11 C 4.214369 3.761295 2.462830 1.368382 2.455820 12 H 3.433334 3.913836 3.476459 2.182405 1.090371 13 H 2.180878 3.397230 3.948325 3.457245 2.138012 14 H 4.862445 4.633638 3.452485 2.150870 2.710888 15 S 4.667332 3.761638 2.810661 3.169453 4.262771 16 O 4.435759 3.662624 3.251802 3.822045 4.589060 17 O 4.867757 4.196376 3.002539 2.657547 3.704257 18 H 4.923848 4.218194 2.778618 2.169867 3.457939 19 H 4.045107 2.698995 2.146828 3.463931 4.643085 6 7 8 9 10 6 C 0.000000 7 H 4.932081 0.000000 8 H 2.180189 5.557817 0.000000 9 H 3.438171 3.705930 2.491019 0.000000 10 C 4.230094 1.083726 4.593148 2.664156 0.000000 11 C 3.692092 2.694771 5.303086 4.634307 2.885735 12 H 2.134664 4.934218 4.305266 5.003234 4.643536 13 H 1.087819 6.013897 2.463586 4.306867 5.315965 14 H 4.053729 3.719882 5.925218 5.577806 3.951784 15 S 4.886858 2.545598 5.550729 4.090436 2.325747 16 O 4.860484 3.624328 5.115831 3.821522 3.031764 17 O 4.662219 2.775494 5.871028 4.821509 2.870490 18 H 4.614328 2.097785 6.007105 4.921677 2.681655 19 H 4.870353 1.800970 4.762475 2.443794 1.082705 11 12 13 14 15 11 C 0.000000 12 H 2.658944 0.000000 13 H 4.590137 2.495504 0.000000 14 H 1.083267 2.462490 4.776332 0.000000 15 S 3.116108 4.881164 5.859034 3.812172 0.000000 16 O 4.156028 5.303745 5.730586 4.810777 1.425872 17 O 2.103548 4.040356 5.575809 2.531105 1.451781 18 H 1.084539 3.720934 5.570218 1.811445 3.050504 19 H 3.967008 5.589133 5.929711 5.028712 2.796040 16 17 18 19 16 O 0.000000 17 O 2.613051 0.000000 18 H 4.316977 2.159828 0.000000 19 H 3.171845 3.705734 3.712876 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.515265 -1.171533 -0.231094 2 6 0 1.427176 -1.402193 0.541053 3 6 0 0.489447 -0.335050 0.880503 4 6 0 0.762993 0.998606 0.352076 5 6 0 1.936542 1.173364 -0.498151 6 6 0 2.779031 0.148483 -0.766432 7 1 0 -1.244954 0.130408 2.085346 8 1 0 3.218969 -1.967088 -0.476535 9 1 0 1.213530 -2.394159 0.938031 10 6 0 -0.678532 -0.619928 1.546249 11 6 0 -0.128721 2.022167 0.524237 12 1 0 2.111129 2.171511 -0.900807 13 1 0 3.662415 0.278395 -1.387806 14 1 0 -0.056632 2.950148 -0.029949 15 16 0 -2.065623 -0.279306 -0.289250 16 8 0 -1.817434 -1.382352 -1.158044 17 8 0 -1.767172 1.132372 -0.449752 18 1 0 -0.886462 2.042280 1.299898 19 1 0 -0.910383 -1.626248 1.871539 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6576203 0.8107530 0.6887919 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0606071187 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000260 0.000027 0.000265 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540821461624E-02 A.U. after 13 cycles NFock= 12 Conv=0.65D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001163 -0.000000240 -0.000004865 2 6 -0.000002620 0.000000331 -0.000000887 3 6 0.000010572 -0.000001881 -0.000020922 4 6 0.000010842 -0.000009126 0.000019343 5 6 -0.000002997 -0.000001540 -0.000004878 6 6 0.000001050 -0.000000536 0.000001326 7 1 0.000000918 0.000005487 0.000002293 8 1 0.000000858 0.000000665 0.000000862 9 1 0.000003746 0.000001512 0.000007211 10 6 0.000007391 -0.000003063 0.000032639 11 6 0.000030773 0.000032218 0.000040174 12 1 -0.000000266 0.000000397 0.000001093 13 1 -0.000000746 -0.000000871 -0.000001442 14 1 -0.000014055 -0.000009491 -0.000022711 15 16 -0.000019660 0.000000343 -0.000027946 16 8 -0.000004014 -0.000003442 -0.000006735 17 8 -0.000012741 -0.000004051 -0.000002910 18 1 -0.000006988 -0.000000136 -0.000005729 19 1 -0.000000899 -0.000006577 -0.000005914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040174 RMS 0.000012162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000081835 RMS 0.000019109 Search for a saddle point. Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.09753 0.00623 0.00813 0.00857 0.01096 Eigenvalues --- 0.01487 0.01721 0.01870 0.02251 0.02281 Eigenvalues --- 0.02472 0.02700 0.02895 0.03042 0.03148 Eigenvalues --- 0.03557 0.06225 0.07721 0.07917 0.08519 Eigenvalues --- 0.09464 0.10298 0.10780 0.10943 0.11158 Eigenvalues --- 0.11244 0.13656 0.14828 0.14992 0.16484 Eigenvalues --- 0.18969 0.22250 0.24681 0.26263 0.26340 Eigenvalues --- 0.26813 0.27157 0.27493 0.27995 0.28065 Eigenvalues --- 0.29233 0.40462 0.41443 0.43040 0.45743 Eigenvalues --- 0.49299 0.57884 0.63937 0.66835 0.70570 Eigenvalues --- 0.81870 Eigenvectors required to have negative eigenvalues: R16 D19 D27 D30 D17 1 -0.64438 -0.28073 0.26179 0.25209 -0.21672 R19 A29 A25 R7 D18 1 0.19553 -0.16136 0.15666 0.15066 0.14749 RFO step: Lambda0=7.738096192D-08 Lambda=-1.53851569D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00059043 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55871 0.00000 0.00000 0.00002 0.00002 2.55874 R2 2.73756 0.00000 0.00000 -0.00004 -0.00004 2.73752 R3 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76014 0.00000 0.00000 -0.00003 -0.00003 2.76010 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75971 0.00001 0.00000 -0.00010 -0.00010 2.75962 R7 2.59695 0.00001 0.00000 0.00008 0.00008 2.59703 R8 2.75838 0.00000 0.00000 -0.00004 -0.00004 2.75834 R9 2.58587 0.00003 0.00000 0.00013 0.00013 2.58600 R10 2.55787 0.00000 0.00000 0.00003 0.00003 2.55790 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04795 0.00000 0.00000 0.00000 0.00000 2.04794 R14 2.04602 0.00000 0.00000 0.00000 0.00000 2.04602 R15 2.04708 0.00000 0.00000 0.00002 0.00002 2.04710 R16 3.97513 0.00004 0.00000 -0.00118 -0.00118 3.97394 R17 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R18 2.69451 0.00001 0.00000 0.00001 0.00001 2.69451 R19 2.74347 0.00000 0.00000 0.00010 0.00010 2.74357 R20 4.08148 0.00001 0.00000 0.00002 0.00002 4.08151 A1 2.10863 0.00000 0.00000 -0.00001 -0.00001 2.10862 A2 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05358 0.00000 0.00000 0.00001 0.00001 2.05359 A4 2.12233 0.00000 0.00000 -0.00001 -0.00001 2.12233 A5 2.11814 0.00000 0.00000 0.00000 0.00000 2.11815 A6 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A7 2.05203 0.00000 0.00000 0.00003 0.00003 2.05205 A8 2.10225 -0.00001 0.00000 -0.00001 -0.00001 2.10224 A9 2.12210 0.00001 0.00000 -0.00003 -0.00003 2.12208 A10 2.06088 -0.00001 0.00000 -0.00001 -0.00001 2.06087 A11 2.11240 0.00004 0.00000 0.00004 0.00004 2.11244 A12 2.10325 -0.00003 0.00000 -0.00008 -0.00008 2.10317 A13 2.12376 0.00001 0.00000 0.00001 0.00001 2.12377 A14 2.04140 0.00000 0.00000 0.00001 0.00001 2.04141 A15 2.11797 0.00000 0.00000 -0.00001 -0.00001 2.11795 A16 2.09828 0.00000 0.00000 -0.00001 -0.00001 2.09827 A17 2.05756 0.00000 0.00000 0.00001 0.00001 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.14322 0.00000 0.00000 -0.00005 -0.00005 2.14318 A20 2.11790 0.00000 0.00000 -0.00005 -0.00005 2.11785 A21 1.96291 0.00001 0.00000 0.00010 0.00010 1.96301 A22 2.13300 -0.00001 0.00000 -0.00008 -0.00008 2.13292 A23 1.70410 0.00008 0.00000 0.00018 0.00018 1.70429 A24 2.16416 -0.00001 0.00000 0.00000 0.00000 2.16416 A25 1.74906 -0.00008 0.00000 -0.00097 -0.00097 1.74809 A26 1.97849 0.00001 0.00000 0.00011 0.00011 1.97860 A27 2.27717 0.00000 0.00000 -0.00004 -0.00004 2.27713 A28 2.11794 0.00007 0.00000 0.00027 0.00027 2.11821 A29 1.98659 0.00005 0.00000 0.00042 0.00042 1.98701 D1 -0.01488 0.00000 0.00000 0.00017 0.00017 -0.01471 D2 3.12811 0.00001 0.00000 0.00031 0.00031 3.12841 D3 3.13222 0.00000 0.00000 0.00005 0.00005 3.13227 D4 -0.00798 0.00000 0.00000 0.00019 0.00019 -0.00779 D5 0.00131 0.00000 0.00000 0.00024 0.00024 0.00155 D6 -3.13285 0.00000 0.00000 0.00019 0.00019 -3.13266 D7 3.13761 0.00000 0.00000 0.00035 0.00035 3.13795 D8 0.00344 0.00000 0.00000 0.00030 0.00030 0.00374 D9 0.00367 0.00000 0.00000 -0.00063 -0.00063 0.00304 D10 3.02210 0.00001 0.00000 -0.00069 -0.00069 3.02141 D11 -3.13926 -0.00001 0.00000 -0.00077 -0.00077 -3.14003 D12 -0.12082 0.00001 0.00000 -0.00083 -0.00083 -0.12165 D13 0.01974 0.00000 0.00000 0.00070 0.00070 0.02044 D14 3.03820 0.00000 0.00000 0.00023 0.00023 3.03843 D15 -2.99721 -0.00002 0.00000 0.00076 0.00076 -2.99645 D16 0.02125 -0.00001 0.00000 0.00029 0.00029 0.02154 D17 2.79889 -0.00001 0.00000 -0.00031 -0.00031 2.79858 D18 0.04748 -0.00001 0.00000 -0.00034 -0.00034 0.04714 D19 -0.47089 0.00000 0.00000 -0.00037 -0.00037 -0.47126 D20 3.06089 0.00000 0.00000 -0.00040 -0.00040 3.06050 D21 -0.03382 0.00001 0.00000 -0.00033 -0.00033 -0.03414 D22 3.11847 0.00000 0.00000 -0.00029 -0.00029 3.11817 D23 -3.05294 0.00000 0.00000 0.00012 0.00012 -3.05282 D24 0.09934 0.00000 0.00000 0.00016 0.00016 0.09949 D25 -2.90680 -0.00001 0.00000 0.00104 0.00104 -2.90576 D26 -1.03556 -0.00005 0.00000 -0.00005 -0.00005 -1.03561 D27 0.37527 -0.00001 0.00000 0.00072 0.00072 0.37600 D28 0.10868 -0.00001 0.00000 0.00057 0.00057 0.10925 D29 1.97991 -0.00004 0.00000 -0.00052 -0.00052 1.97940 D30 -2.89244 -0.00001 0.00000 0.00025 0.00025 -2.89218 D31 0.02350 0.00000 0.00000 -0.00015 -0.00015 0.02335 D32 -3.12582 0.00000 0.00000 -0.00010 -0.00010 -3.12592 D33 -3.12925 0.00000 0.00000 -0.00018 -0.00018 -3.12943 D34 0.00462 0.00000 0.00000 -0.00013 -0.00013 0.00449 D35 0.69775 -0.00001 0.00000 -0.00047 -0.00047 0.69728 D36 2.87583 -0.00001 0.00000 -0.00078 -0.00078 2.87505 D37 -1.78184 0.00000 0.00000 0.00028 0.00028 -1.78156 D38 -2.34461 -0.00001 0.00000 0.00006 0.00006 -2.34455 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.002056 0.001800 NO RMS Displacement 0.000590 0.001200 YES Predicted change in Energy=-3.823531D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.546886 -1.101141 -0.286283 2 6 0 1.478742 -1.385546 0.495745 3 6 0 0.513102 -0.357707 0.875729 4 6 0 0.736480 0.996811 0.377798 5 6 0 1.890479 1.230025 -0.485037 6 6 0 2.760494 0.239505 -0.791833 7 1 0 -1.216651 0.021753 2.116882 8 1 0 3.271498 -1.867450 -0.562061 9 1 0 1.302851 -2.393323 0.870815 10 6 0 -0.635234 -0.696327 1.550512 11 6 0 -0.184247 1.986914 0.589039 12 1 0 2.027285 2.242980 -0.864666 13 1 0 3.629464 0.412950 -1.422829 14 1 0 -0.150284 2.929987 0.057103 15 16 0 -2.060053 -0.353220 -0.255576 16 8 0 -1.790714 -1.425117 -1.156473 17 8 0 -1.808345 1.070911 -0.383339 18 1 0 -0.929896 1.963714 1.376245 19 1 0 -0.830467 -1.717462 1.852866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354026 0.000000 3 C 2.457487 1.460583 0.000000 4 C 2.849557 2.498097 1.460325 0.000000 5 C 2.429961 2.823593 2.503945 1.459652 0.000000 6 C 1.448634 2.437527 2.861503 2.457272 1.353581 7 H 4.604379 3.445826 2.162520 2.791034 4.228966 8 H 1.090113 2.136624 3.457646 3.938736 3.392271 9 H 2.134534 1.089600 2.183452 3.472297 3.913093 10 C 3.696428 2.460985 1.374289 2.474585 3.772733 11 C 4.214423 3.761346 2.462871 1.368454 2.455810 12 H 3.433316 3.913799 3.476391 2.182391 1.090372 13 H 2.180868 3.397223 3.948290 3.457240 2.138022 14 H 4.862369 4.633569 3.452414 2.150899 2.710811 15 S 4.667357 3.762081 2.810872 3.169282 4.262162 16 O 4.435873 3.663432 3.252196 3.821836 4.588223 17 O 4.867779 4.196655 3.002552 2.657246 3.703641 18 H 4.923956 4.218336 2.778804 2.169932 3.457915 19 H 4.045037 2.698961 2.146837 3.463874 4.642953 6 7 8 9 10 6 C 0.000000 7 H 4.932111 0.000000 8 H 2.180179 5.557815 0.000000 9 H 3.438155 3.705829 2.491033 0.000000 10 C 4.230051 1.083725 4.593152 2.664199 0.000000 11 C 3.692119 2.694813 5.303143 4.634365 2.885758 12 H 2.134669 4.934227 4.305261 5.003199 4.643449 13 H 1.087818 6.013935 2.463592 4.306866 5.315910 14 H 4.053642 3.719899 5.925146 5.577756 3.951658 15 S 4.886366 2.545681 5.550880 4.091443 2.325895 16 O 4.859776 3.624615 5.116149 3.823279 3.032167 17 O 4.661802 2.775236 5.871177 4.822174 2.870383 18 H 4.614373 2.098090 6.007209 4.921828 2.681979 19 H 4.870232 1.801030 4.762404 2.443821 1.082705 11 12 13 14 15 11 C 0.000000 12 H 2.658891 0.000000 13 H 4.590138 2.495502 0.000000 14 H 1.083280 2.462406 4.776209 0.000000 15 S 3.115807 4.880326 5.858336 3.811094 0.000000 16 O 4.155659 5.302566 5.729552 4.809439 1.425876 17 O 2.102921 4.039490 5.575233 2.529688 1.451836 18 H 1.084539 3.720832 5.570229 1.811523 3.050948 19 H 3.967022 5.588992 5.929572 5.028538 2.796170 16 17 18 19 16 O 0.000000 17 O 2.613083 0.000000 18 H 4.317389 2.159840 0.000000 19 H 3.172327 3.705655 3.713234 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.515615 -1.170947 -0.231177 2 6 0 1.427883 -1.401911 0.541404 3 6 0 0.489681 -0.335165 0.880715 4 6 0 0.762724 0.998573 0.352377 5 6 0 1.935814 1.173652 -0.498384 6 6 0 2.778568 0.149040 -0.766932 7 1 0 -1.244998 0.129511 2.085481 8 1 0 3.219659 -1.966215 -0.476563 9 1 0 1.214980 -2.393808 0.938948 10 6 0 -0.678353 -0.620550 1.546239 11 6 0 -0.129345 2.021901 0.524648 12 1 0 2.109885 2.171821 -0.901211 13 1 0 3.661575 0.279189 -1.388789 14 1 0 -0.058059 2.949546 -0.030229 15 16 0 -2.065475 -0.279627 -0.289369 16 8 0 -1.817029 -1.382074 -1.158856 17 8 0 -1.767267 1.132255 -0.449016 18 1 0 -0.886631 2.042037 1.300752 19 1 0 -0.909959 -1.627053 1.871139 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575055 0.8107624 0.6888848 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0629363812 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000094 -0.000019 -0.000109 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540825166058E-02 A.U. after 12 cycles NFock= 11 Conv=0.65D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000103 0.000000025 0.000000101 2 6 0.000000239 -0.000000117 0.000000195 3 6 -0.000000618 0.000000051 0.000002392 4 6 0.000000010 0.000000152 -0.000000371 5 6 -0.000000064 0.000000768 0.000000768 6 6 0.000000073 -0.000000117 0.000000103 7 1 0.000000245 -0.000001055 -0.000000180 8 1 -0.000000017 -0.000000038 0.000000068 9 1 -0.000000041 -0.000000038 -0.000000341 10 6 -0.000002014 0.000001211 -0.000006068 11 6 -0.000007293 -0.000005606 -0.000007047 12 1 -0.000000045 -0.000000116 -0.000000278 13 1 -0.000000079 0.000000062 -0.000000032 14 1 0.000002146 0.000001221 0.000002434 15 16 0.000002470 -0.000000499 0.000003536 16 8 0.000000668 0.000000817 0.000001362 17 8 0.000002606 0.000002297 0.000001634 18 1 0.000001612 0.000000018 0.000001058 19 1 0.000000206 0.000000963 0.000000668 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007293 RMS 0.000002049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000009682 RMS 0.000002563 Search for a saddle point. Step number 6 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.09758 0.00618 0.00799 0.00864 0.01092 Eigenvalues --- 0.01524 0.01723 0.01839 0.02256 0.02281 Eigenvalues --- 0.02470 0.02709 0.02894 0.03046 0.03115 Eigenvalues --- 0.03553 0.06220 0.07720 0.07916 0.08519 Eigenvalues --- 0.09465 0.10297 0.10779 0.10943 0.11158 Eigenvalues --- 0.11244 0.13657 0.14828 0.14991 0.16484 Eigenvalues --- 0.18965 0.22254 0.24678 0.26263 0.26340 Eigenvalues --- 0.26812 0.27156 0.27492 0.27998 0.28065 Eigenvalues --- 0.29227 0.40463 0.41456 0.43045 0.45744 Eigenvalues --- 0.49314 0.57937 0.63937 0.66833 0.70572 Eigenvalues --- 0.81970 Eigenvectors required to have negative eigenvalues: R16 D19 D27 D30 D17 1 -0.62218 -0.30333 0.26142 0.24830 -0.23769 R19 A29 D18 R7 A25 1 0.19589 -0.15589 0.15442 0.15238 0.15134 RFO step: Lambda0=1.906491409D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003675 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55874 0.00000 0.00000 0.00000 0.00000 2.55873 R2 2.73752 0.00000 0.00000 0.00001 0.00001 2.73753 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76010 0.00000 0.00000 0.00001 0.00001 2.76011 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75962 0.00000 0.00000 0.00001 0.00001 2.75963 R7 2.59703 0.00000 0.00000 -0.00002 -0.00002 2.59701 R8 2.75834 0.00000 0.00000 0.00001 0.00001 2.75835 R9 2.58600 0.00000 0.00000 -0.00002 -0.00002 2.58598 R10 2.55790 0.00000 0.00000 0.00000 0.00000 2.55789 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R14 2.04602 0.00000 0.00000 0.00000 0.00000 2.04602 R15 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R16 3.97394 -0.00001 0.00000 0.00014 0.00014 3.97408 R17 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R18 2.69451 0.00000 0.00000 -0.00001 -0.00001 2.69451 R19 2.74357 0.00000 0.00000 -0.00002 -0.00002 2.74355 R20 4.08151 0.00000 0.00000 0.00001 0.00001 4.08151 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A4 2.12233 0.00000 0.00000 0.00000 0.00000 2.12233 A5 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A6 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A7 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A8 2.10224 0.00000 0.00000 0.00000 0.00000 2.10224 A9 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A10 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 A11 2.11244 0.00000 0.00000 0.00000 0.00000 2.11244 A12 2.10317 0.00000 0.00000 0.00000 0.00000 2.10317 A13 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A14 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 A15 2.11795 0.00000 0.00000 0.00000 0.00000 2.11796 A16 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A17 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.14318 0.00000 0.00000 0.00001 0.00001 2.14319 A20 2.11785 0.00000 0.00000 0.00001 0.00001 2.11786 A21 1.96301 0.00000 0.00000 -0.00001 -0.00001 1.96300 A22 2.13292 0.00000 0.00000 0.00001 0.00001 2.13292 A23 1.70429 -0.00001 0.00000 0.00000 0.00000 1.70428 A24 2.16416 0.00000 0.00000 0.00000 0.00000 2.16416 A25 1.74809 0.00001 0.00000 0.00008 0.00008 1.74817 A26 1.97860 0.00000 0.00000 -0.00001 -0.00001 1.97860 A27 2.27713 0.00000 0.00000 0.00002 0.00002 2.27715 A28 2.11821 -0.00001 0.00000 -0.00003 -0.00003 2.11818 A29 1.98701 -0.00001 0.00000 -0.00003 -0.00003 1.98698 D1 -0.01471 0.00000 0.00000 -0.00001 -0.00001 -0.01472 D2 3.12841 0.00000 0.00000 -0.00001 -0.00001 3.12840 D3 3.13227 0.00000 0.00000 0.00000 0.00000 3.13227 D4 -0.00779 0.00000 0.00000 -0.00001 -0.00001 -0.00780 D5 0.00155 0.00000 0.00000 -0.00001 -0.00001 0.00155 D6 -3.13266 0.00000 0.00000 0.00000 0.00000 -3.13267 D7 3.13795 0.00000 0.00000 -0.00001 -0.00001 3.13794 D8 0.00374 0.00000 0.00000 -0.00001 -0.00001 0.00373 D9 0.00304 0.00000 0.00000 0.00003 0.00003 0.00306 D10 3.02141 0.00000 0.00000 0.00004 0.00004 3.02145 D11 -3.14003 0.00000 0.00000 0.00003 0.00003 -3.14000 D12 -0.12165 0.00000 0.00000 0.00004 0.00004 -0.12161 D13 0.02044 0.00000 0.00000 -0.00003 -0.00003 0.02041 D14 3.03843 0.00000 0.00000 0.00000 0.00000 3.03844 D15 -2.99645 0.00000 0.00000 -0.00004 -0.00004 -2.99649 D16 0.02154 0.00000 0.00000 -0.00001 -0.00001 0.02153 D17 2.79858 0.00000 0.00000 0.00004 0.00004 2.79862 D18 0.04714 0.00000 0.00000 0.00001 0.00001 0.04716 D19 -0.47126 0.00000 0.00000 0.00006 0.00006 -0.47120 D20 3.06050 0.00000 0.00000 0.00002 0.00002 3.06052 D21 -0.03414 0.00000 0.00000 0.00001 0.00001 -0.03413 D22 3.11817 0.00000 0.00000 0.00001 0.00001 3.11818 D23 -3.05282 0.00000 0.00000 -0.00002 -0.00002 -3.05284 D24 0.09949 0.00000 0.00000 -0.00002 -0.00002 0.09947 D25 -2.90576 0.00000 0.00000 -0.00010 -0.00010 -2.90586 D26 -1.03561 0.00001 0.00000 0.00000 0.00000 -1.03561 D27 0.37600 0.00000 0.00000 -0.00007 -0.00007 0.37592 D28 0.10925 0.00000 0.00000 -0.00007 -0.00007 0.10918 D29 1.97940 0.00001 0.00000 0.00003 0.00003 1.97943 D30 -2.89218 0.00000 0.00000 -0.00004 -0.00004 -2.89223 D31 0.02335 0.00000 0.00000 0.00000 0.00000 0.02336 D32 -3.12592 0.00000 0.00000 0.00000 0.00000 -3.12592 D33 -3.12943 0.00000 0.00000 0.00001 0.00001 -3.12942 D34 0.00449 0.00000 0.00000 0.00001 0.00001 0.00449 D35 0.69728 0.00000 0.00000 0.00001 0.00001 0.69729 D36 2.87505 0.00000 0.00000 0.00004 0.00004 2.87510 D37 -1.78156 0.00000 0.00000 0.00000 0.00000 -1.78156 D38 -2.34455 0.00000 0.00000 0.00002 0.00002 -2.34453 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000113 0.001800 YES RMS Displacement 0.000037 0.001200 YES Predicted change in Energy= 1.218045D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4597 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3685 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0878 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0837 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0827 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0833 -DE/DX = 0.0 ! ! R16 R(11,17) 2.1029 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0845 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4259 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4518 -DE/DX = 0.0 ! ! R20 R(17,18) 2.1598 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8149 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5221 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6623 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6003 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3608 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0389 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.574 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4495 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.586 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.079 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.0339 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.5028 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6831 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9642 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3499 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.222 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.8901 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8865 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.7949 -DE/DX = 0.0 ! ! A20 A(3,10,19) 121.344 -DE/DX = 0.0 ! ! A21 A(7,10,19) 112.4723 -DE/DX = 0.0 ! ! A22 A(4,11,14) 122.2072 -DE/DX = 0.0 ! ! A23 A(4,11,17) 97.6483 -DE/DX = 0.0 ! ! A24 A(4,11,18) 123.9971 -DE/DX = 0.0 ! ! A25 A(14,11,17) 100.1582 -DE/DX = 0.0 ! ! A26 A(14,11,18) 113.3657 -DE/DX = 0.0 ! ! A27 A(16,15,17) 130.4701 -DE/DX = 0.0 ! ! A28 A(11,17,15) 121.3644 -DE/DX = 0.0 ! ! A29 A(15,17,18) 113.8472 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.843 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.2449 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.4661 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.4461 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.089 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.4885 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7916 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.2141 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.1739 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.1142 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.9103 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -6.97 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 1.1711 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 174.0894 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -171.684 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 1.2343 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 160.3468 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) 2.7012 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -27.001 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 175.3535 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.9563 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 178.658 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -174.9137 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 5.7006 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -166.4877 -DE/DX = 0.0 ! ! D26 D(3,4,11,17) -59.3361 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 21.5429 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 6.2595 -DE/DX = 0.0 ! ! D29 D(5,4,11,17) 113.4111 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -165.7098 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.3381 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -179.1018 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.3031 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.2571 -DE/DX = 0.0 ! ! D35 D(4,11,17,15) 39.951 -DE/DX = 0.0 ! ! D36 D(14,11,17,15) 164.7285 -DE/DX = 0.0 ! ! D37 D(16,15,17,11) -102.076 -DE/DX = 0.0 ! ! D38 D(16,15,17,18) -134.3329 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.546886 -1.101141 -0.286283 2 6 0 1.478742 -1.385546 0.495745 3 6 0 0.513102 -0.357707 0.875729 4 6 0 0.736480 0.996811 0.377798 5 6 0 1.890479 1.230025 -0.485037 6 6 0 2.760494 0.239505 -0.791833 7 1 0 -1.216651 0.021753 2.116882 8 1 0 3.271498 -1.867450 -0.562061 9 1 0 1.302851 -2.393323 0.870815 10 6 0 -0.635234 -0.696327 1.550512 11 6 0 -0.184247 1.986914 0.589039 12 1 0 2.027285 2.242980 -0.864666 13 1 0 3.629464 0.412950 -1.422829 14 1 0 -0.150284 2.929987 0.057103 15 16 0 -2.060053 -0.353220 -0.255576 16 8 0 -1.790714 -1.425117 -1.156473 17 8 0 -1.808345 1.070911 -0.383339 18 1 0 -0.929896 1.963714 1.376245 19 1 0 -0.830467 -1.717462 1.852866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354026 0.000000 3 C 2.457487 1.460583 0.000000 4 C 2.849557 2.498097 1.460325 0.000000 5 C 2.429961 2.823593 2.503945 1.459652 0.000000 6 C 1.448634 2.437527 2.861503 2.457272 1.353581 7 H 4.604379 3.445826 2.162520 2.791034 4.228966 8 H 1.090113 2.136624 3.457646 3.938736 3.392271 9 H 2.134534 1.089600 2.183452 3.472297 3.913093 10 C 3.696428 2.460985 1.374289 2.474585 3.772733 11 C 4.214423 3.761346 2.462871 1.368454 2.455810 12 H 3.433316 3.913799 3.476391 2.182391 1.090372 13 H 2.180868 3.397223 3.948290 3.457240 2.138022 14 H 4.862369 4.633569 3.452414 2.150899 2.710811 15 S 4.667357 3.762081 2.810872 3.169282 4.262162 16 O 4.435873 3.663432 3.252196 3.821836 4.588223 17 O 4.867779 4.196655 3.002552 2.657246 3.703641 18 H 4.923956 4.218336 2.778804 2.169932 3.457915 19 H 4.045037 2.698961 2.146837 3.463874 4.642953 6 7 8 9 10 6 C 0.000000 7 H 4.932111 0.000000 8 H 2.180179 5.557815 0.000000 9 H 3.438155 3.705829 2.491033 0.000000 10 C 4.230051 1.083725 4.593152 2.664199 0.000000 11 C 3.692119 2.694813 5.303143 4.634365 2.885758 12 H 2.134669 4.934227 4.305261 5.003199 4.643449 13 H 1.087818 6.013935 2.463592 4.306866 5.315910 14 H 4.053642 3.719899 5.925146 5.577756 3.951658 15 S 4.886366 2.545681 5.550880 4.091443 2.325895 16 O 4.859776 3.624615 5.116149 3.823279 3.032167 17 O 4.661802 2.775236 5.871177 4.822174 2.870383 18 H 4.614373 2.098090 6.007209 4.921828 2.681979 19 H 4.870232 1.801030 4.762404 2.443821 1.082705 11 12 13 14 15 11 C 0.000000 12 H 2.658891 0.000000 13 H 4.590138 2.495502 0.000000 14 H 1.083280 2.462406 4.776209 0.000000 15 S 3.115807 4.880326 5.858336 3.811094 0.000000 16 O 4.155659 5.302566 5.729552 4.809439 1.425876 17 O 2.102921 4.039490 5.575233 2.529688 1.451836 18 H 1.084539 3.720832 5.570229 1.811523 3.050948 19 H 3.967022 5.588992 5.929572 5.028538 2.796170 16 17 18 19 16 O 0.000000 17 O 2.613083 0.000000 18 H 4.317389 2.159840 0.000000 19 H 3.172327 3.705655 3.713234 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.515615 -1.170947 -0.231177 2 6 0 1.427883 -1.401911 0.541404 3 6 0 0.489681 -0.335165 0.880715 4 6 0 0.762724 0.998573 0.352377 5 6 0 1.935814 1.173652 -0.498384 6 6 0 2.778568 0.149040 -0.766932 7 1 0 -1.244998 0.129511 2.085481 8 1 0 3.219659 -1.966215 -0.476563 9 1 0 1.214980 -2.393808 0.938948 10 6 0 -0.678353 -0.620550 1.546239 11 6 0 -0.129345 2.021901 0.524648 12 1 0 2.109885 2.171821 -0.901211 13 1 0 3.661575 0.279189 -1.388789 14 1 0 -0.058059 2.949546 -0.030229 15 16 0 -2.065475 -0.279627 -0.289369 16 8 0 -1.817029 -1.382074 -1.158856 17 8 0 -1.767267 1.132255 -0.449016 18 1 0 -0.886631 2.042037 1.300752 19 1 0 -0.909959 -1.627053 1.871139 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575055 0.8107624 0.6888848 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74640 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56409 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37827 -0.34187 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00814 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14093 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28457 0.29400 Alpha virt. eigenvalues -- 0.30004 0.30519 0.33597 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058293 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243022 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808437 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.141921 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079276 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209058 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 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 0.826673 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857453 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838216 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.529629 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.101476 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856483 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846397 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852580 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.808464 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.621897 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.645452 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848864 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.826409 Mulliken charges: 1 1 C -0.058293 2 C -0.243022 3 C 0.191563 4 C -0.141921 5 C -0.079276 6 C -0.209058 7 H 0.173327 8 H 0.142547 9 H 0.161784 10 C -0.529629 11 C -0.101476 12 H 0.143517 13 H 0.153603 14 H 0.147420 15 S 1.191536 16 O -0.621897 17 O -0.645452 18 H 0.151136 19 H 0.173591 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084254 2 C -0.081238 3 C 0.191563 4 C -0.141921 5 C 0.064241 6 C -0.055455 10 C -0.182711 11 C 0.197081 15 S 1.191536 16 O -0.621897 17 O -0.645452 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4335 Y= 1.3979 Z= 2.4957 Tot= 2.8932 N-N= 3.410629363812D+02 E-N=-6.107060833053D+02 KE=-3.438851501150D+01 1|1| IMPERIAL COLLEGE-CHWS-274|FTS|RPM6|ZDO|C8H8O2S1|KK3015|20-Feb-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,2.546885959,-1.1011412657,-0.2 862832509|C,1.4787417706,-1.3855464373,0.4957451136|C,0.5131019521,-0. 3577066795,0.8757289285|C,0.7364800958,0.9968106564,0.3777979588|C,1.8 904785821,1.2300253441,-0.4850366297|C,2.7604942909,0.2395047093,-0.79 18333964|H,-1.216650898,0.0217531263,2.1168815193|H,3.2714980796,-1.86 74503088,-0.5620611918|H,1.3028510059,-2.3933232266,0.8708149485|C,-0. 6352337422,-0.6963266547,1.5505120228|C,-0.1842466593,1.9869139966,0.5 890386111|H,2.0272851255,2.242979554,-0.8646663721|H,3.629464141,0.412 9498186,-1.4228288326|H,-0.1502839778,2.9299868889,0.0571025192|S,-2.0 600533785,-0.3532200476,-0.2555764624|O,-1.7907141745,-1.4251171581,-1 .1564728032|O,-1.8083452259,1.0709105654,-0.3833391548|H,-0.9298955482 ,1.9637137696,1.3762453546|H,-0.8304673983,-1.7174616511,1.8528661174| |Version=EM64W-G09RevD.01|State=1-A|HF=-0.0054083|RMSD=6.544e-009|RMSF =2.049e-006|Dipole=0.1683058,0.5302309,0.9930528|PG=C01 [X(C8H8O2S1)]| |@ THE REAL VOYAGE OF DISCOVERY CONSISTS NOT IN SEEKING NEW LANDSCAPES BUT IN HAVING NEW EYES. -- MARCEL PROUST Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 12:22:21 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_TS_2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.546885959,-1.1011412657,-0.2862832509 C,0,1.4787417706,-1.3855464373,0.4957451136 C,0,0.5131019521,-0.3577066795,0.8757289285 C,0,0.7364800958,0.9968106564,0.3777979588 C,0,1.8904785821,1.2300253441,-0.4850366297 C,0,2.7604942909,0.2395047093,-0.7918333964 H,0,-1.216650898,0.0217531263,2.1168815193 H,0,3.2714980796,-1.8674503088,-0.5620611918 H,0,1.3028510059,-2.3933232266,0.8708149485 C,0,-0.6352337422,-0.6963266547,1.5505120228 C,0,-0.1842466593,1.9869139966,0.5890386111 H,0,2.0272851255,2.242979554,-0.8646663721 H,0,3.629464141,0.4129498186,-1.4228288326 H,0,-0.1502839778,2.9299868889,0.0571025192 S,0,-2.0600533785,-0.3532200476,-0.2555764624 O,0,-1.7907141745,-1.4251171581,-1.1564728032 O,0,-1.8083452259,1.0709105654,-0.3833391548 H,0,-0.9298955482,1.9637137696,1.3762453546 H,0,-0.8304673983,-1.7174616511,1.8528661174 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4486 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4606 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0896 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4603 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4597 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3685 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3536 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0904 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0878 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0837 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0827 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0833 calculate D2E/DX2 analytically ! ! R16 R(11,17) 2.1029 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0845 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4259 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4518 calculate D2E/DX2 analytically ! ! R20 R(17,18) 2.1598 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8149 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5221 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6623 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6003 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3608 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0389 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.574 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4495 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.586 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.079 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.0339 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.5028 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6831 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9642 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3499 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.222 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.8901 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8865 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 122.7949 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 121.344 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 112.4723 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 122.2072 calculate D2E/DX2 analytically ! ! A23 A(4,11,17) 97.6483 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 123.9971 calculate D2E/DX2 analytically ! ! A25 A(14,11,17) 100.1582 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 113.3657 calculate D2E/DX2 analytically ! ! A27 A(16,15,17) 130.4701 calculate D2E/DX2 analytically ! ! A28 A(11,17,15) 121.3644 calculate D2E/DX2 analytically ! ! A29 A(15,17,18) 113.8472 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.843 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.2449 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.4661 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.4461 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.089 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.4885 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.7916 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.2141 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.1739 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 173.1142 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.9103 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -6.97 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 1.1711 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 174.0894 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -171.684 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 1.2343 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 160.3468 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) 2.7012 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -27.001 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 175.3535 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -1.9563 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 178.658 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -174.9137 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 5.7006 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -166.4877 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,17) -59.3361 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 21.5429 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 6.2595 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,17) 113.4111 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -165.7098 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.3381 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -179.1018 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.3031 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.2571 calculate D2E/DX2 analytically ! ! D35 D(4,11,17,15) 39.951 calculate D2E/DX2 analytically ! ! D36 D(14,11,17,15) 164.7285 calculate D2E/DX2 analytically ! ! D37 D(16,15,17,11) -102.076 calculate D2E/DX2 analytically ! ! D38 D(16,15,17,18) -134.3329 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.546886 -1.101141 -0.286283 2 6 0 1.478742 -1.385546 0.495745 3 6 0 0.513102 -0.357707 0.875729 4 6 0 0.736480 0.996811 0.377798 5 6 0 1.890479 1.230025 -0.485037 6 6 0 2.760494 0.239505 -0.791833 7 1 0 -1.216651 0.021753 2.116882 8 1 0 3.271498 -1.867450 -0.562061 9 1 0 1.302851 -2.393323 0.870815 10 6 0 -0.635234 -0.696327 1.550512 11 6 0 -0.184247 1.986914 0.589039 12 1 0 2.027285 2.242980 -0.864666 13 1 0 3.629464 0.412950 -1.422829 14 1 0 -0.150284 2.929987 0.057103 15 16 0 -2.060053 -0.353220 -0.255576 16 8 0 -1.790714 -1.425117 -1.156473 17 8 0 -1.808345 1.070911 -0.383339 18 1 0 -0.929896 1.963714 1.376245 19 1 0 -0.830467 -1.717462 1.852866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354026 0.000000 3 C 2.457487 1.460583 0.000000 4 C 2.849557 2.498097 1.460325 0.000000 5 C 2.429961 2.823593 2.503945 1.459652 0.000000 6 C 1.448634 2.437527 2.861503 2.457272 1.353581 7 H 4.604379 3.445826 2.162520 2.791034 4.228966 8 H 1.090113 2.136624 3.457646 3.938736 3.392271 9 H 2.134534 1.089600 2.183452 3.472297 3.913093 10 C 3.696428 2.460985 1.374289 2.474585 3.772733 11 C 4.214423 3.761346 2.462871 1.368454 2.455810 12 H 3.433316 3.913799 3.476391 2.182391 1.090372 13 H 2.180868 3.397223 3.948290 3.457240 2.138022 14 H 4.862369 4.633569 3.452414 2.150899 2.710811 15 S 4.667357 3.762081 2.810872 3.169282 4.262162 16 O 4.435873 3.663432 3.252196 3.821836 4.588223 17 O 4.867779 4.196655 3.002552 2.657246 3.703641 18 H 4.923956 4.218336 2.778804 2.169932 3.457915 19 H 4.045037 2.698961 2.146837 3.463874 4.642953 6 7 8 9 10 6 C 0.000000 7 H 4.932111 0.000000 8 H 2.180179 5.557815 0.000000 9 H 3.438155 3.705829 2.491033 0.000000 10 C 4.230051 1.083725 4.593152 2.664199 0.000000 11 C 3.692119 2.694813 5.303143 4.634365 2.885758 12 H 2.134669 4.934227 4.305261 5.003199 4.643449 13 H 1.087818 6.013935 2.463592 4.306866 5.315910 14 H 4.053642 3.719899 5.925146 5.577756 3.951658 15 S 4.886366 2.545681 5.550880 4.091443 2.325895 16 O 4.859776 3.624615 5.116149 3.823279 3.032167 17 O 4.661802 2.775236 5.871177 4.822174 2.870383 18 H 4.614373 2.098090 6.007209 4.921828 2.681979 19 H 4.870232 1.801030 4.762404 2.443821 1.082705 11 12 13 14 15 11 C 0.000000 12 H 2.658891 0.000000 13 H 4.590138 2.495502 0.000000 14 H 1.083280 2.462406 4.776209 0.000000 15 S 3.115807 4.880326 5.858336 3.811094 0.000000 16 O 4.155659 5.302566 5.729552 4.809439 1.425876 17 O 2.102921 4.039490 5.575233 2.529688 1.451836 18 H 1.084539 3.720832 5.570229 1.811523 3.050948 19 H 3.967022 5.588992 5.929572 5.028538 2.796170 16 17 18 19 16 O 0.000000 17 O 2.613083 0.000000 18 H 4.317389 2.159840 0.000000 19 H 3.172327 3.705655 3.713234 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.515615 -1.170947 -0.231177 2 6 0 1.427883 -1.401911 0.541404 3 6 0 0.489681 -0.335165 0.880715 4 6 0 0.762724 0.998573 0.352377 5 6 0 1.935814 1.173652 -0.498384 6 6 0 2.778568 0.149040 -0.766932 7 1 0 -1.244998 0.129511 2.085481 8 1 0 3.219659 -1.966215 -0.476563 9 1 0 1.214980 -2.393808 0.938948 10 6 0 -0.678353 -0.620550 1.546239 11 6 0 -0.129345 2.021901 0.524648 12 1 0 2.109885 2.171821 -0.901211 13 1 0 3.661575 0.279189 -1.388789 14 1 0 -0.058059 2.949546 -0.030229 15 16 0 -2.065475 -0.279627 -0.289369 16 8 0 -1.817029 -1.382074 -1.158856 17 8 0 -1.767267 1.132255 -0.449016 18 1 0 -0.886631 2.042037 1.300752 19 1 0 -0.909959 -1.627053 1.871139 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575055 0.8107624 0.6888848 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0629363812 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_TS_2.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) = -0.540825166286E-02 A.U. after 2 cycles NFock= 1 Conv=0.95D-09 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.02D-01 Max=4.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.74D-02 Max=8.74D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.71D-02 Max=2.46D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.80D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.34D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.81D-04 Max=3.15D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.91D-05 Max=9.23D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.75D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.29D-06 Max=1.00D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.41D-06 Max=2.62D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=6.32D-07 Max=5.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.27D-07 Max=9.94D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.43D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.31D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74640 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56409 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37827 -0.34187 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00814 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14093 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28457 0.29400 Alpha virt. eigenvalues -- 0.30004 0.30519 0.33597 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058293 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243022 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808437 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.141921 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079276 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209058 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 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 0.826673 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857453 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838216 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.529629 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.101476 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856483 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846397 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852580 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.808464 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.621897 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.645452 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848864 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.826409 Mulliken charges: 1 1 C -0.058293 2 C -0.243022 3 C 0.191563 4 C -0.141921 5 C -0.079276 6 C -0.209058 7 H 0.173327 8 H 0.142547 9 H 0.161784 10 C -0.529629 11 C -0.101476 12 H 0.143517 13 H 0.153603 14 H 0.147420 15 S 1.191536 16 O -0.621897 17 O -0.645452 18 H 0.151136 19 H 0.173591 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084254 2 C -0.081238 3 C 0.191563 4 C -0.141921 5 C 0.064241 6 C -0.055455 10 C -0.182711 11 C 0.197081 15 S 1.191536 16 O -0.621897 17 O -0.645452 APT charges: 1 1 C 0.092210 2 C -0.377299 3 C 0.421804 4 C -0.389330 5 C 0.002292 6 C -0.388858 7 H 0.186401 8 H 0.172865 9 H 0.181020 10 C -0.820297 11 C 0.035438 12 H 0.161264 13 H 0.194630 14 H 0.187665 15 S 1.084110 16 O -0.584855 17 O -0.518880 18 H 0.133646 19 H 0.226165 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.265074 2 C -0.196279 3 C 0.421804 4 C -0.389330 5 C 0.163556 6 C -0.194228 10 C -0.407731 11 C 0.356749 15 S 1.084110 16 O -0.584855 17 O -0.518880 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4335 Y= 1.3979 Z= 2.4957 Tot= 2.8932 N-N= 3.410629363812D+02 E-N=-6.107060832951D+02 KE=-3.438851501080D+01 Exact polarizability: 132.267 -0.513 127.162 -18.901 -2.748 59.998 Approx polarizability: 99.478 -5.274 124.269 -19.025 1.582 50.913 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -333.6741 -1.1795 -0.4250 -0.0148 0.7992 1.0270 Low frequencies --- 2.0430 63.4826 84.1339 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2406330 16.0780929 44.7114519 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -333.6741 63.4826 84.1339 Red. masses -- 7.0660 7.4401 5.2913 Frc consts -- 0.4635 0.0177 0.0221 IR Inten -- 32.7225 1.6159 0.0351 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.12 0.06 0.00 0.22 0.04 0.20 2 6 0.01 -0.02 -0.02 0.03 -0.01 -0.15 0.20 0.02 0.17 3 6 0.00 0.00 0.06 0.03 -0.02 -0.10 0.06 -0.05 -0.01 4 6 0.03 0.07 0.04 0.06 0.01 -0.02 -0.01 -0.06 -0.08 5 6 0.05 0.01 -0.01 0.16 0.09 0.15 -0.06 -0.07 -0.16 6 6 0.00 0.00 -0.02 0.21 0.11 0.18 0.06 -0.01 -0.01 7 1 -0.03 0.04 -0.06 0.07 -0.06 -0.03 -0.01 -0.10 -0.09 8 1 0.00 -0.01 -0.02 0.13 0.07 -0.01 0.34 0.10 0.38 9 1 0.00 -0.02 -0.02 -0.04 -0.05 -0.29 0.30 0.05 0.31 10 6 0.22 0.01 0.26 0.03 -0.04 -0.10 0.05 -0.08 -0.05 11 6 0.32 0.17 0.22 0.01 -0.02 -0.07 0.01 -0.06 -0.03 12 1 0.05 0.00 -0.02 0.21 0.12 0.26 -0.18 -0.11 -0.32 13 1 0.00 -0.04 -0.04 0.30 0.18 0.32 0.03 -0.01 -0.04 14 1 0.44 0.26 0.40 0.04 0.00 -0.04 -0.04 -0.06 -0.05 15 16 -0.09 -0.01 -0.13 -0.10 0.02 0.04 -0.08 0.02 0.00 16 8 -0.03 -0.05 -0.02 -0.42 -0.14 0.16 -0.17 0.14 -0.16 17 8 -0.30 -0.10 -0.15 0.08 -0.04 -0.14 -0.11 0.04 0.13 18 1 -0.05 0.00 -0.14 -0.04 -0.05 -0.12 0.09 -0.04 0.05 19 1 0.15 0.02 0.25 0.03 -0.06 -0.15 0.08 -0.09 -0.04 4 5 6 A A A Frequencies -- 115.1561 176.7886 224.0309 Red. masses -- 6.5568 8.9259 4.8687 Frc consts -- 0.0512 0.1644 0.1440 IR Inten -- 2.6431 1.3589 19.2470 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 -0.02 -0.14 -0.03 -0.08 -0.02 -0.03 -0.09 2 6 0.10 0.03 0.15 -0.06 0.08 0.07 0.04 -0.06 -0.03 3 6 0.03 -0.02 0.13 0.03 0.15 0.10 0.07 -0.05 0.12 4 6 -0.03 -0.01 0.13 0.08 0.11 0.06 -0.07 -0.07 -0.01 5 6 -0.16 0.01 -0.05 0.11 0.05 0.09 -0.02 -0.01 0.08 6 6 -0.19 0.02 -0.17 -0.03 -0.04 -0.02 0.02 0.03 0.06 7 1 -0.08 -0.12 0.01 -0.01 0.20 0.00 0.14 -0.01 0.19 8 1 0.01 0.08 -0.03 -0.27 -0.11 -0.19 -0.08 -0.03 -0.24 9 1 0.25 0.06 0.29 -0.09 0.10 0.12 0.03 -0.08 -0.09 10 6 0.02 -0.08 0.06 0.01 0.16 0.08 0.20 -0.03 0.31 11 6 -0.04 -0.03 0.19 0.03 0.11 -0.09 -0.20 -0.15 -0.20 12 1 -0.25 0.00 -0.11 0.24 0.07 0.18 0.00 0.03 0.16 13 1 -0.32 0.01 -0.36 -0.04 -0.10 -0.05 0.08 0.10 0.16 14 1 -0.06 0.00 0.23 0.01 0.03 -0.22 -0.27 -0.22 -0.34 15 16 0.08 0.07 -0.10 0.10 -0.18 0.03 0.02 0.06 -0.01 16 8 -0.21 -0.10 0.04 -0.31 0.05 -0.38 -0.01 0.11 -0.06 17 8 0.28 0.01 -0.18 0.10 -0.16 0.18 -0.05 0.06 -0.11 18 1 -0.02 -0.08 0.20 0.03 0.19 -0.09 -0.15 -0.06 -0.15 19 1 0.02 -0.10 0.00 0.04 0.19 0.19 0.21 -0.01 0.37 7 8 9 A A A Frequencies -- 242.7065 295.2002 304.7425 Red. masses -- 3.9086 14.1853 9.0943 Frc consts -- 0.1357 0.7283 0.4976 IR Inten -- 0.1963 60.1678 71.0991 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.12 0.04 0.06 0.06 -0.01 -0.03 0.02 2 6 0.15 0.05 0.16 -0.02 0.00 -0.04 0.01 -0.01 0.05 3 6 0.09 0.02 0.09 -0.04 -0.04 -0.02 -0.04 -0.02 -0.04 4 6 0.10 0.02 0.11 0.01 -0.01 0.04 -0.06 0.02 0.03 5 6 0.14 0.04 0.16 -0.05 0.01 -0.05 -0.01 -0.01 0.07 6 6 -0.04 -0.04 -0.13 -0.02 0.04 -0.03 -0.07 -0.04 -0.02 7 1 -0.07 -0.08 -0.11 0.10 0.00 0.15 -0.05 -0.33 0.09 8 1 -0.12 -0.07 -0.25 0.12 0.09 0.15 0.03 -0.01 0.07 9 1 0.28 0.10 0.37 -0.02 -0.03 -0.10 0.06 0.02 0.14 10 6 -0.04 -0.04 -0.13 -0.03 -0.01 0.03 -0.08 -0.18 -0.16 11 6 -0.02 -0.04 -0.09 0.09 0.02 0.09 0.04 0.09 -0.04 12 1 0.27 0.09 0.36 -0.15 -0.01 -0.15 0.04 0.00 0.11 13 1 -0.14 -0.07 -0.27 -0.07 0.02 -0.11 -0.12 -0.04 -0.09 14 1 -0.04 -0.09 -0.18 0.20 0.09 0.21 0.22 0.11 0.02 15 16 -0.12 0.01 -0.01 -0.21 -0.09 0.32 0.31 0.01 0.18 16 8 0.06 0.01 0.03 0.15 0.34 -0.22 -0.12 0.06 -0.02 17 8 -0.08 0.01 -0.03 0.27 -0.22 -0.48 -0.34 0.09 -0.25 18 1 -0.07 -0.01 -0.14 -0.09 -0.07 -0.09 -0.18 0.11 -0.26 19 1 -0.05 -0.07 -0.24 -0.01 0.00 0.07 -0.02 -0.27 -0.36 10 11 12 A A A Frequencies -- 348.7941 420.3206 434.7419 Red. masses -- 2.7519 2.6373 2.5784 Frc consts -- 0.1973 0.2745 0.2871 IR Inten -- 15.2838 2.7072 9.3384 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.01 -0.07 -0.10 -0.03 0.09 -0.01 0.15 2 6 0.03 -0.03 0.01 -0.03 0.06 0.06 -0.10 -0.02 -0.13 3 6 0.06 -0.01 -0.04 0.06 0.15 -0.01 0.03 0.07 -0.03 4 6 0.05 -0.01 -0.03 -0.01 0.13 -0.09 0.09 0.11 0.12 5 6 0.05 0.01 -0.01 0.03 -0.02 -0.09 0.06 0.01 0.05 6 6 0.02 -0.02 -0.01 0.04 -0.07 0.10 -0.08 -0.08 -0.10 7 1 0.12 0.43 -0.14 -0.06 -0.33 0.07 0.09 -0.11 0.14 8 1 0.02 -0.02 -0.02 -0.22 -0.19 -0.15 0.26 0.05 0.46 9 1 0.03 -0.01 0.04 -0.12 0.10 0.12 -0.26 -0.04 -0.27 10 6 -0.02 0.24 -0.05 0.11 -0.11 -0.05 0.08 -0.02 0.02 11 6 -0.10 -0.17 0.16 -0.11 0.02 0.09 -0.10 -0.02 -0.02 12 1 0.06 0.01 0.01 0.10 -0.07 -0.17 0.07 -0.03 -0.02 13 1 0.02 -0.04 -0.02 0.16 -0.09 0.26 -0.29 -0.19 -0.41 14 1 -0.29 -0.05 0.34 -0.32 0.10 0.21 -0.21 -0.04 -0.08 15 16 0.03 -0.01 0.02 -0.02 0.00 0.01 -0.01 0.00 -0.01 16 8 -0.03 0.00 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 17 8 -0.09 0.02 -0.07 0.02 -0.01 -0.03 -0.01 0.01 0.01 18 1 -0.04 -0.44 0.24 -0.01 -0.21 0.20 -0.11 -0.07 -0.03 19 1 -0.17 0.34 0.15 0.32 -0.22 -0.22 0.11 -0.07 -0.12 13 14 15 A A A Frequencies -- 448.0607 490.1046 558.0294 Red. masses -- 2.8208 4.8933 6.7869 Frc consts -- 0.3337 0.6925 1.2452 IR Inten -- 6.1156 0.6702 1.6888 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.11 -0.18 -0.05 0.24 -0.08 -0.14 2 6 -0.02 -0.01 -0.06 0.13 -0.16 -0.02 0.11 0.30 -0.15 3 6 0.12 0.03 0.21 0.16 -0.04 -0.11 -0.14 0.07 0.05 4 6 0.11 0.01 0.19 -0.15 0.10 0.08 -0.15 0.04 0.07 5 6 -0.09 -0.05 -0.12 -0.17 -0.04 0.10 -0.02 -0.34 0.11 6 6 0.07 0.04 0.07 -0.16 -0.05 0.14 0.22 -0.12 -0.12 7 1 -0.04 0.01 -0.02 0.27 0.30 -0.23 -0.14 0.03 0.10 8 1 -0.13 -0.04 -0.23 0.16 -0.07 -0.18 0.10 -0.23 0.00 9 1 -0.19 -0.09 -0.37 0.05 -0.11 0.03 0.13 0.30 -0.09 10 6 -0.06 0.03 -0.07 0.13 0.12 -0.13 -0.14 0.03 0.10 11 6 0.03 -0.02 -0.02 -0.07 0.21 0.00 -0.12 0.10 0.07 12 1 -0.36 -0.14 -0.46 -0.10 -0.08 0.02 -0.01 -0.31 0.13 13 1 0.09 0.07 0.10 -0.16 0.12 0.15 0.17 0.14 -0.13 14 1 -0.07 -0.16 -0.26 0.12 0.15 -0.09 -0.07 0.11 0.10 15 16 -0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 16 8 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 17 8 -0.06 0.01 -0.03 0.03 -0.01 0.01 0.00 0.00 -0.01 18 1 0.08 0.11 0.02 -0.14 0.40 -0.09 -0.13 0.12 0.07 19 1 -0.17 0.00 -0.23 -0.02 0.21 0.01 -0.11 0.03 0.13 16 17 18 A A A Frequencies -- 702.9051 711.0993 747.8251 Red. masses -- 1.1928 2.2604 1.1284 Frc consts -- 0.3472 0.6734 0.3718 IR Inten -- 23.6162 0.2206 5.8780 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.04 0.01 0.05 0.00 0.00 -0.01 2 6 0.01 0.01 0.02 0.00 -0.01 -0.01 -0.01 0.00 -0.01 3 6 -0.02 -0.01 -0.04 0.12 0.04 0.20 0.03 0.01 0.05 4 6 0.03 0.02 0.05 -0.12 -0.05 -0.17 -0.03 -0.02 -0.04 5 6 0.01 0.00 -0.01 0.02 0.01 0.03 -0.01 -0.01 -0.01 6 6 0.03 0.01 0.02 -0.02 -0.01 -0.04 -0.01 0.00 -0.01 7 1 -0.03 0.01 -0.06 -0.28 -0.02 -0.30 0.35 -0.04 0.49 8 1 -0.10 -0.04 -0.13 -0.04 -0.02 -0.08 0.06 0.03 0.09 9 1 -0.01 0.00 0.00 -0.32 -0.15 -0.53 0.05 0.02 0.07 10 6 0.00 -0.01 0.00 -0.02 -0.01 -0.06 0.01 0.05 0.03 11 6 -0.04 -0.04 -0.05 0.00 0.02 0.00 0.00 0.00 -0.01 12 1 -0.17 -0.08 -0.27 0.13 0.06 0.21 0.06 0.03 0.11 13 1 -0.05 -0.04 -0.10 -0.12 -0.04 -0.18 0.06 0.03 0.10 14 1 0.36 0.21 0.41 0.17 0.17 0.29 0.15 0.09 0.18 15 16 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 16 8 0.00 0.01 0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 17 8 0.02 0.00 0.03 0.01 -0.01 0.01 0.01 -0.01 0.01 18 1 -0.46 -0.23 -0.45 -0.09 -0.10 -0.08 -0.12 -0.07 -0.12 19 1 0.06 0.02 0.11 0.10 0.02 0.10 -0.35 -0.08 -0.59 19 20 21 A A A Frequencies -- 812.5986 821.9264 853.9956 Red. masses -- 1.2638 5.8126 2.9231 Frc consts -- 0.4917 2.3136 1.2560 IR Inten -- 41.4965 3.1836 32.6959 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.04 -0.22 0.26 0.08 -0.03 0.03 0.01 2 6 0.03 0.01 0.05 -0.10 -0.17 0.12 -0.05 0.16 0.00 3 6 -0.03 -0.01 -0.05 0.10 -0.05 -0.06 0.06 0.10 -0.07 4 6 -0.02 -0.01 -0.05 -0.10 0.03 0.05 0.01 -0.14 0.01 5 6 0.04 0.02 0.05 0.02 -0.23 0.06 -0.10 -0.08 0.08 6 6 0.03 0.01 0.05 0.28 0.04 -0.20 -0.06 -0.01 0.03 7 1 0.20 0.00 0.24 0.30 0.15 -0.12 0.11 -0.12 0.17 8 1 -0.27 -0.12 -0.43 -0.28 0.16 0.11 -0.10 -0.05 0.08 9 1 -0.13 -0.05 -0.20 0.01 -0.23 -0.01 -0.17 0.18 0.00 10 6 0.00 0.00 0.03 0.14 0.00 -0.09 0.10 0.07 -0.07 11 6 0.01 0.02 0.01 -0.11 0.11 0.05 0.07 -0.13 0.01 12 1 -0.17 -0.07 -0.26 -0.10 -0.16 0.13 -0.15 -0.03 0.18 13 1 -0.33 -0.13 -0.48 0.26 -0.07 -0.19 -0.06 0.13 0.06 14 1 -0.09 -0.02 -0.06 -0.02 0.05 -0.05 0.52 -0.14 0.02 15 16 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.03 0.01 16 8 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.01 -0.08 -0.05 17 8 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 0.13 -0.02 18 1 0.16 0.05 0.15 -0.13 0.29 0.03 0.12 0.15 0.03 19 1 -0.11 -0.02 -0.13 0.04 0.05 -0.02 0.55 -0.02 0.03 22 23 24 A A A Frequencies -- 894.0682 898.2543 948.7426 Red. masses -- 2.8797 1.9735 1.5130 Frc consts -- 1.3562 0.9382 0.8024 IR Inten -- 59.5539 43.8244 4.0250 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.02 0.03 0.02 0.07 0.04 -0.02 0.02 2 6 -0.07 0.05 -0.08 0.04 0.08 0.08 0.01 -0.08 -0.02 3 6 0.03 0.04 0.01 -0.04 -0.01 -0.09 -0.02 0.02 0.00 4 6 -0.04 -0.06 -0.05 0.03 0.00 0.05 -0.02 -0.01 0.00 5 6 -0.02 -0.05 0.11 -0.06 -0.03 -0.05 0.03 0.04 -0.08 6 6 0.02 0.02 0.07 -0.05 -0.02 -0.05 0.05 0.02 0.00 7 1 -0.20 -0.02 -0.25 0.10 0.07 -0.04 -0.34 -0.27 0.13 8 1 0.03 0.02 0.17 -0.26 -0.12 -0.30 -0.03 -0.02 -0.17 9 1 0.19 0.19 0.42 -0.35 -0.06 -0.46 0.10 -0.04 0.11 10 6 0.07 0.05 -0.05 0.04 0.00 -0.01 -0.04 0.09 0.02 11 6 0.05 -0.06 0.00 0.01 -0.05 0.01 -0.07 -0.04 0.09 12 1 -0.31 -0.12 -0.20 0.23 0.10 0.41 0.16 0.09 0.12 13 1 -0.26 -0.01 -0.33 0.15 0.08 0.25 -0.04 -0.12 -0.15 14 1 -0.08 -0.15 -0.16 -0.01 -0.14 -0.15 0.32 -0.21 -0.22 15 16 0.04 0.04 -0.03 0.02 0.03 -0.02 0.00 0.00 0.00 16 8 -0.02 0.13 0.09 -0.01 0.07 0.05 0.00 0.00 0.00 17 8 -0.01 -0.21 0.02 -0.01 -0.12 0.02 0.00 -0.01 0.00 18 1 0.01 -0.10 -0.04 -0.10 0.00 -0.11 -0.22 0.48 -0.12 19 1 0.03 -0.02 -0.30 -0.09 0.01 -0.10 0.28 -0.07 -0.16 25 26 27 A A A Frequencies -- 958.9972 962.0451 985.2739 Red. masses -- 1.5530 1.5214 1.6856 Frc consts -- 0.8415 0.8296 0.9641 IR Inten -- 3.9142 2.9366 2.9920 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.04 0.04 0.05 -0.08 -0.03 -0.13 2 6 -0.05 0.09 -0.06 -0.03 -0.05 -0.06 0.06 0.01 0.09 3 6 0.03 -0.01 0.04 0.00 0.00 0.00 -0.01 0.00 -0.02 4 6 -0.02 0.00 0.00 0.04 0.02 0.03 0.01 0.01 0.02 5 6 0.00 0.03 -0.08 -0.10 -0.07 -0.06 -0.05 -0.02 -0.06 6 6 0.02 -0.01 0.06 0.03 0.02 0.05 0.07 0.03 0.11 7 1 0.37 0.34 -0.22 -0.13 -0.08 0.00 0.01 -0.04 0.08 8 1 -0.13 -0.11 0.03 -0.17 -0.03 -0.33 0.36 0.16 0.51 9 1 0.06 0.16 0.22 0.22 0.03 0.27 -0.21 -0.10 -0.34 10 6 0.03 -0.12 -0.02 0.00 0.02 0.01 -0.01 0.01 0.00 11 6 -0.03 -0.03 0.05 0.04 0.03 -0.07 0.01 0.00 -0.01 12 1 0.23 0.09 0.17 0.25 0.10 0.49 0.16 0.07 0.25 13 1 -0.14 -0.19 -0.22 -0.19 0.03 -0.25 -0.27 -0.09 -0.41 14 1 0.19 -0.11 -0.11 -0.22 0.16 0.17 -0.03 0.01 0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 16 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 17 8 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 18 1 -0.14 0.24 -0.09 0.10 -0.36 0.03 0.00 -0.05 -0.01 19 1 -0.39 0.10 0.21 0.10 -0.02 -0.04 0.07 -0.01 0.02 28 29 30 A A A Frequencies -- 1037.4648 1054.7870 1106.2018 Red. masses -- 1.3557 1.2913 1.7957 Frc consts -- 0.8597 0.8465 1.2946 IR Inten -- 112.2592 6.1906 5.2006 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.04 0.16 -0.02 2 6 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.03 0.05 -0.03 3 6 0.03 0.01 0.04 0.00 0.00 0.01 0.01 -0.04 0.00 4 6 0.00 0.00 0.00 -0.02 -0.01 -0.04 0.02 0.02 -0.02 5 6 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.01 -0.06 0.01 6 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.10 -0.11 0.09 7 1 0.46 -0.05 0.56 0.05 -0.01 0.08 -0.05 -0.03 0.00 8 1 0.00 0.01 -0.04 0.00 0.00 0.00 0.07 0.27 -0.12 9 1 0.07 0.00 0.07 0.00 0.00 -0.01 0.50 -0.15 -0.30 10 6 -0.09 -0.01 -0.08 -0.01 0.01 -0.02 0.00 0.02 0.00 11 6 0.00 0.02 0.00 0.09 0.03 0.08 -0.01 -0.01 0.01 12 1 0.02 0.01 0.00 -0.04 -0.02 -0.02 0.46 -0.25 -0.25 13 1 0.01 -0.01 0.01 -0.01 0.04 0.01 -0.03 -0.32 0.11 14 1 0.01 0.03 0.03 -0.43 -0.23 -0.41 0.05 -0.02 -0.02 15 16 0.00 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 16 8 -0.01 0.04 0.03 0.01 -0.04 -0.03 0.00 0.00 0.00 17 8 -0.02 -0.07 0.00 0.02 0.04 0.01 0.00 0.00 0.00 18 1 0.02 0.01 0.03 -0.50 -0.29 -0.47 -0.02 0.05 0.00 19 1 0.39 0.06 0.52 0.08 0.00 0.05 0.05 -0.02 -0.04 31 32 33 A A A Frequencies -- 1167.2174 1185.7396 1194.5105 Red. masses -- 1.3588 13.4969 1.0618 Frc consts -- 1.0907 11.1805 0.8926 IR Inten -- 6.2863 185.3806 2.8604 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 2 6 -0.01 -0.06 0.02 -0.01 -0.01 0.00 -0.02 0.00 0.01 3 6 -0.02 0.08 0.00 -0.01 0.01 0.01 0.01 -0.04 0.00 4 6 0.05 0.05 -0.06 0.00 0.05 0.00 0.02 0.03 -0.02 5 6 -0.01 -0.07 0.03 0.00 -0.03 0.01 -0.01 0.01 0.00 6 6 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 7 1 0.05 0.04 -0.02 -0.01 0.01 -0.04 -0.03 -0.03 0.02 8 1 0.31 0.38 -0.31 0.06 0.08 -0.05 -0.34 -0.41 0.34 9 1 -0.28 0.06 0.16 -0.05 0.03 0.07 0.24 -0.12 -0.12 10 6 -0.01 -0.05 0.01 0.00 -0.01 -0.03 0.00 0.01 0.00 11 6 0.00 -0.04 0.02 -0.04 -0.07 -0.04 -0.01 0.00 0.01 12 1 0.27 -0.17 -0.14 0.22 -0.11 -0.12 0.25 -0.09 -0.15 13 1 -0.13 0.54 -0.07 -0.07 0.31 -0.04 -0.14 0.62 -0.08 14 1 0.16 -0.09 -0.07 0.16 0.01 0.11 0.03 -0.01 -0.01 15 16 0.00 -0.01 -0.01 -0.01 0.40 0.16 0.00 -0.01 0.00 16 8 0.00 0.02 0.01 0.10 -0.45 -0.35 0.00 0.01 0.01 17 8 0.00 0.01 0.00 -0.06 -0.34 0.05 0.00 0.00 0.00 18 1 -0.02 0.05 -0.02 0.21 0.15 0.18 -0.01 0.04 0.00 19 1 -0.18 0.03 0.09 0.01 0.03 0.13 0.02 -0.01 -0.01 34 35 36 A A A Frequencies -- 1272.7814 1307.3469 1322.7582 Red. masses -- 1.3230 1.1621 1.1883 Frc consts -- 1.2628 1.1702 1.2250 IR Inten -- 1.4719 20.4056 25.6533 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.01 -0.01 -0.04 0.01 0.01 -0.02 0.00 2 6 -0.01 -0.03 0.01 -0.03 0.03 0.01 0.01 -0.04 0.00 3 6 -0.04 0.10 0.00 -0.04 -0.02 0.03 -0.03 0.06 0.01 4 6 0.06 0.05 -0.06 -0.03 -0.04 0.03 -0.04 0.03 0.02 5 6 0.00 -0.03 0.01 0.04 0.02 -0.03 -0.03 0.01 0.02 6 6 -0.01 -0.02 0.01 0.01 -0.01 -0.01 0.01 0.05 -0.02 7 1 0.09 0.11 -0.05 0.30 0.44 -0.26 0.13 0.20 -0.10 8 1 0.05 0.04 -0.04 0.14 0.15 -0.13 -0.05 -0.10 0.06 9 1 0.57 -0.27 -0.30 0.07 -0.03 -0.04 0.08 -0.06 -0.04 10 6 -0.01 -0.03 0.01 -0.02 0.00 0.01 -0.02 -0.01 0.01 11 6 -0.01 -0.03 0.02 0.00 0.00 -0.01 -0.02 0.02 0.00 12 1 -0.54 0.19 0.31 0.08 0.00 -0.05 0.20 -0.07 -0.11 13 1 -0.03 0.08 0.00 -0.03 0.19 -0.03 0.07 -0.20 0.01 14 1 0.10 -0.05 -0.03 -0.18 0.08 0.12 0.47 -0.22 -0.32 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.08 -0.01 -0.03 0.14 -0.03 0.12 -0.58 0.16 19 1 -0.07 0.00 0.02 0.52 -0.24 -0.34 0.14 -0.08 -0.10 37 38 39 A A A Frequencies -- 1359.2644 1382.5838 1446.7363 Red. masses -- 1.8926 1.9372 6.5338 Frc consts -- 2.0603 2.1818 8.0574 IR Inten -- 5.7083 10.9869 22.7748 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.06 -0.04 0.01 0.13 -0.04 0.00 0.18 -0.05 2 6 0.08 -0.10 -0.02 0.05 -0.02 -0.03 0.17 -0.18 -0.06 3 6 -0.04 0.09 0.01 0.04 -0.09 0.01 -0.11 0.36 -0.02 4 6 0.08 0.04 -0.07 0.06 0.06 -0.05 -0.23 -0.24 0.22 5 6 -0.09 -0.04 0.07 0.05 -0.03 -0.03 0.20 0.03 -0.15 6 6 -0.03 0.07 0.00 -0.04 -0.13 0.06 -0.06 -0.16 0.08 7 1 0.15 0.24 -0.11 0.04 0.16 -0.09 0.06 0.04 -0.02 8 1 -0.25 -0.31 0.25 -0.13 -0.06 0.10 -0.26 -0.20 0.23 9 1 -0.20 0.04 0.12 -0.42 0.20 0.22 -0.05 -0.02 0.04 10 6 -0.06 -0.03 0.04 -0.07 0.00 0.05 0.05 -0.03 -0.03 11 6 0.04 -0.07 0.00 -0.06 0.06 0.02 0.05 0.00 -0.03 12 1 0.13 -0.11 -0.05 -0.46 0.17 0.25 -0.01 0.05 0.00 13 1 0.08 -0.42 0.06 -0.09 0.17 0.01 -0.15 0.39 -0.01 14 1 -0.24 0.08 0.20 0.26 -0.08 -0.18 -0.22 0.05 0.11 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 -0.06 0.42 -0.13 0.00 -0.18 0.07 0.02 -0.11 0.01 19 1 0.14 -0.11 -0.10 0.23 -0.15 -0.15 -0.23 0.12 0.10 40 41 42 A A A Frequencies -- 1575.1945 1650.0848 1661.8247 Red. masses -- 8.4133 9.6650 9.8386 Frc consts -- 12.2994 15.5047 16.0086 IR Inten -- 116.1919 76.1832 9.7669 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.02 0.06 -0.13 -0.04 0.10 0.31 0.18 -0.25 2 6 0.16 0.00 -0.10 0.06 0.05 -0.06 -0.31 -0.07 0.22 3 6 -0.34 -0.20 0.24 0.43 0.04 -0.24 -0.08 -0.02 0.04 4 6 -0.21 0.38 0.00 -0.35 0.30 0.11 -0.15 0.17 0.03 5 6 0.14 -0.11 -0.05 0.04 0.00 -0.02 -0.24 0.29 0.08 6 6 -0.07 0.08 0.02 0.04 -0.02 -0.02 0.21 -0.40 -0.03 7 1 0.16 -0.15 0.15 -0.15 0.15 0.03 0.05 -0.04 -0.02 8 1 -0.08 -0.02 0.05 -0.01 0.10 -0.02 0.18 -0.03 -0.11 9 1 -0.21 0.13 0.09 0.11 0.01 -0.06 -0.05 -0.15 0.07 10 6 0.21 0.10 -0.21 -0.32 -0.07 0.20 0.08 0.01 -0.05 11 6 0.13 -0.25 -0.05 0.23 -0.27 -0.06 0.14 -0.16 -0.04 12 1 -0.19 0.03 0.11 -0.07 0.03 0.03 -0.03 0.19 -0.05 13 1 -0.07 0.08 0.01 0.00 0.11 -0.04 0.17 -0.10 -0.09 14 1 0.08 -0.16 0.05 -0.07 -0.14 0.12 -0.01 -0.08 0.06 15 16 0.00 -0.02 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 8 0.04 0.06 0.01 0.01 0.01 0.00 0.00 0.00 0.00 18 1 0.21 0.06 0.01 0.18 0.04 -0.10 0.11 0.02 -0.07 19 1 0.13 0.13 0.02 0.01 -0.19 0.00 0.00 0.04 0.00 43 44 45 A A A Frequencies -- 1735.5397 2708.0618 2717.0937 Red. masses -- 9.6086 1.0961 1.0949 Frc consts -- 17.0521 4.7360 4.7625 IR Inten -- 37.1736 39.7846 50.7811 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 0.07 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.37 -0.01 0.24 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.09 -0.03 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.09 0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.32 -0.29 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.27 0.32 0.09 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.01 -0.01 0.00 0.01 0.00 -0.44 0.52 0.42 8 1 -0.02 -0.26 0.08 0.00 0.00 0.00 -0.01 0.02 0.00 9 1 0.04 -0.18 0.03 0.00 -0.01 0.00 -0.01 -0.06 0.02 10 6 -0.02 -0.01 0.02 0.00 0.00 0.00 0.02 -0.08 -0.02 11 6 0.01 -0.02 0.00 -0.05 -0.04 0.07 0.00 0.00 0.00 12 1 -0.10 -0.13 0.10 -0.01 -0.05 0.02 0.00 -0.01 0.00 13 1 -0.08 -0.22 0.12 0.01 0.00 -0.01 0.00 0.00 0.00 14 1 -0.01 -0.02 0.01 0.01 0.53 -0.29 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.01 0.02 0.56 -0.06 -0.56 -0.01 0.00 0.01 19 1 0.00 -0.02 0.00 0.00 0.01 0.00 0.16 0.53 -0.20 46 47 48 A A A Frequencies -- 2744.2747 2747.3623 2756.1456 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7484 4.7575 4.7992 IR Inten -- 59.8531 53.2044 80.5773 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.01 0.03 -0.03 -0.01 0.02 -0.03 0.00 2 6 -0.01 -0.03 0.01 0.01 0.02 -0.01 -0.01 -0.05 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.04 0.01 -0.01 -0.05 0.02 0.00 -0.01 0.00 6 6 0.02 0.00 -0.02 0.01 -0.01 0.00 -0.03 0.00 0.02 7 1 -0.02 0.02 0.02 0.02 -0.02 -0.02 -0.06 0.08 0.06 8 1 0.37 -0.41 -0.13 -0.38 0.43 0.13 -0.25 0.28 0.09 9 1 0.08 0.37 -0.15 -0.07 -0.32 0.13 0.15 0.69 -0.28 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 0.09 0.55 -0.22 0.11 0.65 -0.26 0.02 0.13 -0.05 13 1 -0.30 -0.04 0.21 -0.12 -0.02 0.08 0.38 0.05 -0.27 14 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.03 0.00 -0.03 0.04 0.00 -0.04 0.04 0.00 -0.04 19 1 0.01 0.03 -0.01 0.00 0.00 0.00 -0.02 -0.08 0.02 49 50 51 A A A Frequencies -- 2761.7742 2765.5185 2775.8971 Red. masses -- 1.0581 1.0733 1.0533 Frc consts -- 4.7549 4.8366 4.7822 IR Inten -- 212.2833 203.2064 125.3785 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.02 0.02 0.01 -0.01 0.01 0.00 2 6 0.00 -0.01 0.01 0.01 0.02 -0.01 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 -0.01 -0.02 0.01 0.00 -0.01 0.00 6 6 0.02 0.00 -0.01 -0.05 0.00 0.03 -0.01 0.00 0.01 7 1 0.03 -0.04 -0.03 0.10 -0.13 -0.09 -0.29 0.39 0.27 8 1 -0.14 0.16 0.05 0.21 -0.23 -0.07 0.08 -0.09 -0.03 9 1 0.04 0.17 -0.07 -0.05 -0.22 0.09 -0.03 -0.15 0.06 10 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.04 0.02 -0.04 11 6 0.03 -0.05 0.00 0.01 -0.02 0.00 0.01 -0.01 0.00 12 1 -0.01 -0.07 0.03 0.05 0.29 -0.12 0.01 0.08 -0.03 13 1 -0.22 -0.03 0.16 0.59 0.08 -0.41 0.10 0.01 -0.07 14 1 0.04 0.61 -0.36 0.02 0.24 -0.14 0.01 0.15 -0.09 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.38 0.01 0.40 -0.15 0.00 0.15 -0.09 0.00 0.10 19 1 0.02 0.08 -0.03 0.05 0.21 -0.07 -0.17 -0.70 0.23 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1088.829692225.980402619.80121 X 0.99948 -0.01443 -0.02897 Y 0.01347 0.99936 -0.03329 Z 0.02943 0.03288 0.99903 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07955 0.03891 0.03306 Rotational constants (GHZ): 1.65751 0.81076 0.68888 1 imaginary frequencies ignored. Zero-point vibrational energy 346559.3 (Joules/Mol) 82.82966 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.34 121.05 165.68 254.36 322.33 (Kelvin) 349.20 424.73 438.46 501.84 604.75 625.50 644.66 705.15 802.88 1011.32 1023.11 1075.95 1169.15 1182.57 1228.71 1286.36 1292.39 1365.03 1379.78 1384.17 1417.59 1492.68 1517.60 1591.58 1679.36 1706.01 1718.63 1831.25 1880.98 1903.15 1955.68 1989.23 2081.53 2266.35 2374.10 2390.99 2497.05 3896.29 3909.29 3948.39 3952.84 3965.47 3973.57 3978.96 3993.89 Zero-point correction= 0.131997 (Hartree/Particle) Thermal correction to Energy= 0.142191 Thermal correction to Enthalpy= 0.143136 Thermal correction to Gibbs Free Energy= 0.095968 Sum of electronic and zero-point Energies= 0.126589 Sum of electronic and thermal Energies= 0.136783 Sum of electronic and thermal Enthalpies= 0.137727 Sum of electronic and thermal Free Energies= 0.090560 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.226 38.187 99.272 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.449 32.225 27.777 Vibration 1 0.597 1.972 4.346 Vibration 2 0.601 1.960 3.792 Vibration 3 0.608 1.937 3.180 Vibration 4 0.628 1.871 2.362 Vibration 5 0.649 1.804 1.926 Vibration 6 0.659 1.775 1.783 Vibration 7 0.689 1.683 1.444 Vibration 8 0.696 1.665 1.391 Vibration 9 0.726 1.578 1.172 Vibration 10 0.783 1.426 0.891 Vibration 11 0.795 1.395 0.843 Vibration 12 0.807 1.365 0.802 Vibration 13 0.846 1.272 0.683 Vibration 14 0.914 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.720814D-44 -44.142177 -101.641119 Total V=0 0.373517D+17 16.572310 38.159154 Vib (Bot) 0.933443D-58 -58.029912 -133.618811 Vib (Bot) 1 0.325155D+01 0.512090 1.179131 Vib (Bot) 2 0.244620D+01 0.388492 0.894536 Vib (Bot) 3 0.177657D+01 0.249581 0.574682 Vib (Bot) 4 0.113736D+01 0.055896 0.128706 Vib (Bot) 5 0.881427D+00 -0.054813 -0.126213 Vib (Bot) 6 0.806892D+00 -0.093185 -0.214565 Vib (Bot) 7 0.645960D+00 -0.189795 -0.437018 Vib (Bot) 8 0.622382D+00 -0.205943 -0.474202 Vib (Bot) 9 0.529378D+00 -0.276234 -0.636053 Vib (Bot) 10 0.417649D+00 -0.379189 -0.873114 Vib (Bot) 11 0.399300D+00 -0.398701 -0.918043 Vib (Bot) 12 0.383334D+00 -0.416423 -0.958849 Vib (Bot) 13 0.338276D+00 -0.470728 -1.083892 Vib (Bot) 14 0.279054D+00 -0.554311 -1.276348 Vib (V=0) 0.483698D+03 2.684574 6.181461 Vib (V=0) 1 0.378977D+01 0.578612 1.332304 Vib (V=0) 2 0.299678D+01 0.476655 1.097538 Vib (V=0) 3 0.234559D+01 0.370251 0.852535 Vib (V=0) 4 0.174241D+01 0.241150 0.555268 Vib (V=0) 5 0.151337D+01 0.179944 0.414337 Vib (V=0) 6 0.144925D+01 0.161143 0.371046 Vib (V=0) 7 0.131686D+01 0.119540 0.275252 Vib (V=0) 8 0.129835D+01 0.113391 0.261092 Vib (V=0) 9 0.122818D+01 0.089261 0.205530 Vib (V=0) 10 0.115148D+01 0.061258 0.141051 Vib (V=0) 11 0.113988D+01 0.056857 0.130919 Vib (V=0) 12 0.113004D+01 0.053092 0.122249 Vib (V=0) 13 0.110368D+01 0.042844 0.098651 Vib (V=0) 14 0.107260D+01 0.030438 0.070086 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.902031D+06 5.955221 13.712404 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000105 0.000000022 0.000000102 2 6 0.000000241 -0.000000118 0.000000192 3 6 -0.000000622 0.000000050 0.000002394 4 6 0.000000007 0.000000155 -0.000000371 5 6 -0.000000062 0.000000767 0.000000767 6 6 0.000000073 -0.000000114 0.000000103 7 1 0.000000245 -0.000001055 -0.000000180 8 1 -0.000000016 -0.000000038 0.000000068 9 1 -0.000000042 -0.000000038 -0.000000341 10 6 -0.000002011 0.000001211 -0.000006067 11 6 -0.000007290 -0.000005607 -0.000007046 12 1 -0.000000045 -0.000000116 -0.000000278 13 1 -0.000000079 0.000000062 -0.000000032 14 1 0.000002145 0.000001221 0.000002434 15 16 0.000002469 -0.000000495 0.000003534 16 8 0.000000668 0.000000818 0.000001360 17 8 0.000002604 0.000002292 0.000001636 18 1 0.000001612 0.000000018 0.000001058 19 1 0.000000206 0.000000962 0.000000667 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007290 RMS 0.000002049 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009677 RMS 0.000002561 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 --- -0.03914 0.00558 0.00703 0.00854 0.01075 Eigenvalues --- 0.01451 0.01751 0.01964 0.02274 0.02311 Eigenvalues --- 0.02665 0.02763 0.02888 0.03060 0.03299 Eigenvalues --- 0.03446 0.06440 0.07427 0.08136 0.08681 Eigenvalues --- 0.09753 0.10323 0.10870 0.10939 0.11148 Eigenvalues --- 0.11329 0.13955 0.14789 0.14970 0.16478 Eigenvalues --- 0.19685 0.24027 0.26150 0.26251 0.26429 Eigenvalues --- 0.26929 0.27280 0.27437 0.28033 0.28419 Eigenvalues --- 0.31185 0.40347 0.41842 0.44152 0.46897 Eigenvalues --- 0.49350 0.60786 0.64172 0.67698 0.70872 Eigenvalues --- 0.89981 Eigenvectors required to have negative eigenvalues: R16 D19 D27 D30 D17 1 -0.70897 -0.30529 0.29618 0.25694 -0.23903 R20 R19 A27 R7 D18 1 -0.17501 0.14842 -0.13240 0.12589 0.11691 Angle between quadratic step and forces= 92.61 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004030 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55874 0.00000 0.00000 0.00000 0.00000 2.55873 R2 2.73752 0.00000 0.00000 0.00001 0.00001 2.73753 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76010 0.00000 0.00000 0.00001 0.00001 2.76011 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75962 0.00000 0.00000 0.00002 0.00002 2.75963 R7 2.59703 0.00000 0.00000 -0.00002 -0.00002 2.59701 R8 2.75834 0.00000 0.00000 0.00001 0.00001 2.75835 R9 2.58600 0.00000 0.00000 -0.00002 -0.00002 2.58598 R10 2.55790 0.00000 0.00000 0.00000 0.00000 2.55789 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R14 2.04602 0.00000 0.00000 0.00000 0.00000 2.04601 R15 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R16 3.97394 -0.00001 0.00000 0.00018 0.00018 3.97413 R17 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R18 2.69451 0.00000 0.00000 -0.00001 -0.00001 2.69451 R19 2.74357 0.00000 0.00000 -0.00002 -0.00002 2.74355 R20 4.08151 0.00000 0.00000 0.00002 0.00002 4.08153 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A4 2.12233 0.00000 0.00000 0.00000 0.00000 2.12233 A5 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A6 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A7 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A8 2.10224 0.00000 0.00000 0.00000 0.00000 2.10224 A9 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A10 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 A11 2.11244 0.00000 0.00000 0.00000 0.00000 2.11244 A12 2.10317 0.00000 0.00000 0.00000 0.00000 2.10318 A13 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A14 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 A15 2.11795 0.00000 0.00000 0.00000 0.00000 2.11796 A16 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A17 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.14318 0.00000 0.00000 0.00001 0.00001 2.14319 A20 2.11785 0.00000 0.00000 0.00001 0.00001 2.11786 A21 1.96301 0.00000 0.00000 -0.00001 -0.00001 1.96300 A22 2.13292 0.00000 0.00000 0.00001 0.00001 2.13293 A23 1.70429 -0.00001 0.00000 -0.00001 -0.00001 1.70428 A24 2.16416 0.00000 0.00000 0.00000 0.00000 2.16416 A25 1.74809 0.00001 0.00000 0.00010 0.00010 1.74819 A26 1.97860 0.00000 0.00000 -0.00001 -0.00001 1.97860 A27 2.27713 0.00000 0.00000 0.00002 0.00002 2.27715 A28 2.11821 -0.00001 0.00000 -0.00004 -0.00004 2.11817 A29 1.98701 -0.00001 0.00000 -0.00003 -0.00003 1.98698 D1 -0.01471 0.00000 0.00000 -0.00001 -0.00001 -0.01472 D2 3.12841 0.00000 0.00000 -0.00001 -0.00001 3.12840 D3 3.13227 0.00000 0.00000 0.00000 0.00000 3.13227 D4 -0.00779 0.00000 0.00000 -0.00001 -0.00001 -0.00780 D5 0.00155 0.00000 0.00000 -0.00001 -0.00001 0.00155 D6 -3.13266 0.00000 0.00000 0.00000 0.00000 -3.13267 D7 3.13795 0.00000 0.00000 -0.00001 -0.00001 3.13795 D8 0.00374 0.00000 0.00000 0.00000 0.00000 0.00373 D9 0.00304 0.00000 0.00000 0.00002 0.00002 0.00306 D10 3.02141 0.00000 0.00000 0.00004 0.00004 3.02145 D11 -3.14003 0.00000 0.00000 0.00003 0.00003 -3.14000 D12 -0.12165 0.00000 0.00000 0.00004 0.00004 -0.12161 D13 0.02044 0.00000 0.00000 -0.00003 -0.00003 0.02041 D14 3.03843 0.00000 0.00000 0.00001 0.00001 3.03844 D15 -2.99645 0.00000 0.00000 -0.00004 -0.00004 -2.99649 D16 0.02154 0.00000 0.00000 0.00000 0.00000 0.02154 D17 2.79858 0.00000 0.00000 0.00004 0.00004 2.79862 D18 0.04714 0.00000 0.00000 0.00001 0.00001 0.04716 D19 -0.47126 0.00000 0.00000 0.00006 0.00006 -0.47120 D20 3.06050 0.00000 0.00000 0.00003 0.00003 3.06052 D21 -0.03414 0.00000 0.00000 0.00001 0.00001 -0.03413 D22 3.11817 0.00000 0.00000 0.00001 0.00001 3.11818 D23 -3.05282 0.00000 0.00000 -0.00002 -0.00002 -3.05284 D24 0.09949 0.00000 0.00000 -0.00003 -0.00003 0.09946 D25 -2.90576 0.00000 0.00000 -0.00012 -0.00012 -2.90588 D26 -1.03561 0.00001 0.00000 0.00000 0.00000 -1.03562 D27 0.37600 0.00000 0.00000 -0.00009 -0.00009 0.37590 D28 0.10925 0.00000 0.00000 -0.00008 -0.00008 0.10917 D29 1.97940 0.00001 0.00000 0.00003 0.00003 1.97943 D30 -2.89218 0.00000 0.00000 -0.00006 -0.00006 -2.89224 D31 0.02335 0.00000 0.00000 0.00000 0.00000 0.02336 D32 -3.12592 0.00000 0.00000 0.00000 0.00000 -3.12592 D33 -3.12943 0.00000 0.00000 0.00001 0.00001 -3.12942 D34 0.00449 0.00000 0.00000 0.00001 0.00001 0.00449 D35 0.69728 0.00000 0.00000 0.00000 0.00000 0.69728 D36 2.87505 0.00000 0.00000 0.00004 0.00004 2.87509 D37 -1.78156 0.00000 0.00000 0.00001 0.00001 -1.78155 D38 -2.34455 0.00000 0.00000 0.00004 0.00004 -2.34451 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000149 0.001800 YES RMS Displacement 0.000040 0.001200 YES Predicted change in Energy= 1.741151D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4597 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3685 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0878 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0837 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0827 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0833 -DE/DX = 0.0 ! ! R16 R(11,17) 2.1029 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0845 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4259 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4518 -DE/DX = 0.0 ! ! R20 R(17,18) 2.1598 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8149 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5221 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6623 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6003 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3608 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0389 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.574 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4495 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.586 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.079 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.0339 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.5028 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6831 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9642 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3499 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.222 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.8901 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8865 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.7949 -DE/DX = 0.0 ! ! A20 A(3,10,19) 121.344 -DE/DX = 0.0 ! ! A21 A(7,10,19) 112.4723 -DE/DX = 0.0 ! ! A22 A(4,11,14) 122.2072 -DE/DX = 0.0 ! ! A23 A(4,11,17) 97.6483 -DE/DX = 0.0 ! ! A24 A(4,11,18) 123.9971 -DE/DX = 0.0 ! ! A25 A(14,11,17) 100.1582 -DE/DX = 0.0 ! ! A26 A(14,11,18) 113.3657 -DE/DX = 0.0 ! ! A27 A(16,15,17) 130.4701 -DE/DX = 0.0 ! ! A28 A(11,17,15) 121.3644 -DE/DX = 0.0 ! ! A29 A(15,17,18) 113.8472 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.843 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.2449 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.4661 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.4461 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.089 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.4885 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7916 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.2141 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.1739 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.1142 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.9103 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -6.97 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 1.1711 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 174.0894 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -171.684 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 1.2343 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 160.3468 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) 2.7012 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -27.001 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 175.3535 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.9563 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 178.658 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -174.9137 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 5.7006 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -166.4877 -DE/DX = 0.0 ! ! D26 D(3,4,11,17) -59.3361 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 21.5429 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 6.2595 -DE/DX = 0.0 ! ! D29 D(5,4,11,17) 113.4111 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -165.7098 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.3381 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -179.1018 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.3031 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.2571 -DE/DX = 0.0 ! ! D35 D(4,11,17,15) 39.951 -DE/DX = 0.0 ! ! D36 D(14,11,17,15) 164.7285 -DE/DX = 0.0 ! ! D37 D(16,15,17,11) -102.076 -DE/DX = 0.0 ! ! D38 D(16,15,17,18) -134.3329 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-274|Freq|RPM6|ZDO|C8H8O2S1|KK3015|20-Feb-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,2.546885959,-1.1011412657,-0.2862832509|C,1. 4787417706,-1.3855464373,0.4957451136|C,0.5131019521,-0.3577066795,0.8 757289285|C,0.7364800958,0.9968106564,0.3777979588|C,1.8904785821,1.23 00253441,-0.4850366297|C,2.7604942909,0.2395047093,-0.7918333964|H,-1. 216650898,0.0217531263,2.1168815193|H,3.2714980796,-1.8674503088,-0.56 20611918|H,1.3028510059,-2.3933232266,0.8708149485|C,-0.6352337422,-0. 6963266547,1.5505120228|C,-0.1842466593,1.9869139966,0.5890386111|H,2. 0272851255,2.242979554,-0.8646663721|H,3.629464141,0.4129498186,-1.422 8288326|H,-0.1502839778,2.9299868889,0.0571025192|S,-2.0600533785,-0.3 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 12:22:25 2018.