Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11764. 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 15-Dec-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\xyl ylene diels Alder endo TS PM6 1.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 -3.01055 0.27166 -0.5929 C -2.13037 1.19741 -0.14337 C -0.88536 0.81545 0.5138 C -0.58463 -0.60644 0.64633 C -1.56563 -1.55528 0.12463 C -2.71875 -1.13953 -0.45112 H -0.06649 2.80515 0.56459 H -3.94752 0.55307 -1.0682 H -2.32776 2.26492 -0.24799 C 0.04294 1.76566 0.85108 C 0.63161 -1.04443 1.10559 H -1.33706 -2.61444 0.23609 H -3.45786 -1.84886 -0.82397 H 0.88962 -2.09564 1.1254 S 1.98394 -0.16858 -0.60379 O 1.45927 1.18649 -0.55398 O 1.67589 -1.21261 -1.52786 H 0.86729 1.59265 1.53326 H 1.2472 -0.46891 1.78913 Add virtual bond connecting atoms O16 and C10 Dist= 3.93D+00. Add virtual bond connecting atoms O16 and H18 Dist= 4.17D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3542 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0877 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4587 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0906 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4594 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3705 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4611 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3719 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3543 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0893 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0902 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0838 calculate D2E/DX2 analytically ! ! R14 R(10,16) 2.0774 calculate D2E/DX2 analytically ! ! R15 R(10,18) 1.0839 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0826 calculate D2E/DX2 analytically ! ! R17 R(11,19) 1.0851 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4539 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4279 calculate D2E/DX2 analytically ! ! R20 R(16,18) 2.2072 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1829 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.8776 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.9394 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6885 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3092 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.9992 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.1584 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4922 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.9028 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.5123 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.6114 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4943 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6094 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.0024 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3785 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.8243 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.6461 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.5296 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 122.1093 calculate D2E/DX2 analytically ! ! A20 A(3,10,16) 95.8571 calculate D2E/DX2 analytically ! ! A21 A(3,10,18) 124.0099 calculate D2E/DX2 analytically ! ! A22 A(7,10,16) 99.0593 calculate D2E/DX2 analytically ! ! A23 A(7,10,18) 113.3445 calculate D2E/DX2 analytically ! ! A24 A(4,11,14) 121.8315 calculate D2E/DX2 analytically ! ! A25 A(4,11,19) 122.992 calculate D2E/DX2 analytically ! ! A26 A(14,11,19) 111.61 calculate D2E/DX2 analytically ! ! A27 A(16,15,17) 128.7391 calculate D2E/DX2 analytically ! ! A28 A(10,16,15) 121.9403 calculate D2E/DX2 analytically ! ! A29 A(15,16,18) 107.4981 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.1711 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.496 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 178.9448 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.3881 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.2783 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.77 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.6103 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.3414 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.6946 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 174.0953 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -178.9451 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -6.5443 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.809 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 172.1267 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -173.1771 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.2414 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -5.8219 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,16) -110.3728 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,18) 165.2133 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) 166.3685 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,16) 61.8176 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,18) -22.5964 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.5741 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.4549 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -173.5927 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 7.5265 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -174.6537 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,19) 28.4433 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,14) -1.9259 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,19) -158.8289 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.1536 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -178.8966 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.9856 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.0646 calculate D2E/DX2 analytically ! ! D35 D(3,10,16,15) -56.6439 calculate D2E/DX2 analytically ! ! D36 D(7,10,16,15) 179.4777 calculate D2E/DX2 analytically ! ! D37 D(17,15,16,10) 104.2936 calculate D2E/DX2 analytically ! ! D38 D(17,15,16,18) 132.2843 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 -3.010545 0.271658 -0.592902 2 6 0 -2.130375 1.197407 -0.143370 3 6 0 -0.885360 0.815451 0.513804 4 6 0 -0.584630 -0.606443 0.646331 5 6 0 -1.565625 -1.555281 0.124625 6 6 0 -2.718748 -1.139530 -0.451115 7 1 0 -0.066493 2.805149 0.564589 8 1 0 -3.947522 0.553068 -1.068200 9 1 0 -2.327759 2.264922 -0.247992 10 6 0 0.042936 1.765664 0.851075 11 6 0 0.631611 -1.044426 1.105593 12 1 0 -1.337057 -2.614436 0.236088 13 1 0 -3.457857 -1.848860 -0.823970 14 1 0 0.889620 -2.095640 1.125399 15 16 0 1.983937 -0.168575 -0.603789 16 8 0 1.459267 1.186486 -0.553979 17 8 0 1.675885 -1.212614 -1.527864 18 1 0 0.867293 1.592645 1.533256 19 1 0 1.247199 -0.468909 1.789130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354175 0.000000 3 C 2.457015 1.458708 0.000000 4 C 2.862136 2.503364 1.459378 0.000000 5 C 2.437282 2.822774 2.496916 1.461103 0.000000 6 C 1.447999 2.429437 2.848566 2.458257 1.354259 7 H 4.052876 2.710286 2.152213 3.451682 4.631880 8 H 1.087670 2.138342 3.456648 3.948813 3.397264 9 H 2.135008 1.090639 2.182158 3.476068 3.913265 10 C 3.693355 2.456648 1.370544 2.462245 3.760834 11 C 4.228742 3.770184 2.471954 1.371857 2.459902 12 H 3.437634 3.911967 3.470631 2.183227 1.089255 13 H 2.179467 3.391927 3.937757 3.458442 2.136952 14 H 4.875238 4.644815 3.463965 2.149564 2.705876 15 S 5.013858 4.359525 3.232675 2.889994 3.879811 16 O 4.562636 3.613066 2.602903 2.972012 4.138570 17 O 5.003983 4.713029 3.852458 3.194448 3.654522 18 H 4.615537 3.457355 2.171429 2.780414 4.220518 19 H 4.934663 4.233104 2.797114 2.163447 3.444236 6 7 8 9 10 6 C 0.000000 7 H 4.860720 0.000000 8 H 2.180726 4.774961 0.000000 9 H 3.432845 2.462815 2.495359 0.000000 10 C 4.214588 1.083779 4.591052 2.660339 0.000000 11 C 3.695577 3.949590 5.314680 4.641320 2.882347 12 H 2.134635 5.576213 4.306829 5.002395 4.633343 13 H 1.090161 5.923618 2.463469 4.304890 5.303406 14 H 4.052143 5.024579 5.935105 5.590370 3.962549 15 S 4.804301 3.796367 5.993217 4.963791 3.102482 16 O 4.782964 2.489821 5.467999 3.949458 2.077406 17 O 4.525211 4.853521 5.911991 5.455318 4.146808 18 H 4.925667 1.811198 5.570524 3.719295 1.083915 19 H 4.604038 3.734266 6.016136 4.940043 2.706199 11 12 13 14 15 11 C 0.000000 12 H 2.663949 0.000000 13 H 4.592829 2.491510 0.000000 14 H 1.082595 2.453184 4.770901 0.000000 15 S 2.349018 4.209113 5.699558 2.810907 0.000000 16 O 2.901062 4.784417 5.784836 3.730571 1.453943 17 O 2.837938 3.762240 5.220688 2.904781 1.427876 18 H 2.681900 4.923549 6.008943 3.710834 2.985925 19 H 1.085077 3.700487 5.556088 1.792946 2.521715 16 17 18 19 16 O 0.000000 17 O 2.598280 0.000000 18 H 2.207249 4.230101 0.000000 19 H 2.876711 3.426269 2.111825 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 -2.825360 0.167049 -0.730331 2 6 0 -1.986564 1.180298 -0.408556 3 6 0 -0.792366 0.959200 0.399426 4 6 0 -0.494623 -0.403075 0.829941 5 6 0 -1.428407 -1.455089 0.434802 6 6 0 -2.537280 -1.183099 -0.293512 7 1 0 0.009408 2.936567 0.118002 8 1 0 -3.725509 0.331284 -1.318366 9 1 0 -2.181401 2.202623 -0.734723 10 6 0 0.102720 1.975478 0.610118 11 6 0 0.686063 -0.718344 1.453302 12 1 0 -1.203035 -2.467253 0.768281 13 1 0 -3.242368 -1.966325 -0.572545 14 1 0 0.947635 -1.740032 1.697732 15 16 0 2.158168 -0.166201 -0.291958 16 8 0 1.623789 1.161648 -0.547314 17 8 0 1.926172 -1.376609 -1.013013 18 1 0 0.874427 1.955666 1.371003 19 1 0 1.245373 -0.008130 2.053434 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7065772 0.7981851 0.6699044 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 341.1128658319 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) = -0.247262609963E-02 A.U. after 22 cycles NFock= 21 Conv=0.90D-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=1.41D-02 Max=1.39D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=9.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=1.29D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.10D-04 Max=5.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.10D-05 Max=6.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.50D-05 Max=2.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.34D-06 Max=8.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.93D-06 Max=1.85D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.42D-07 Max=6.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.53D-07 Max=1.63D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=2.79D-08 Max=2.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=4.37D-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 -- -1.16796 -1.09498 -1.07864 -1.01454 -0.98728 Alpha occ. eigenvalues -- -0.90093 -0.84518 -0.77129 -0.74520 -0.71317 Alpha occ. eigenvalues -- -0.63209 -0.60856 -0.58951 -0.56340 -0.54077 Alpha occ. eigenvalues -- -0.53487 -0.52573 -0.51393 -0.50899 -0.49325 Alpha occ. eigenvalues -- -0.47682 -0.45341 -0.43963 -0.43108 -0.42419 Alpha occ. eigenvalues -- -0.39501 -0.37605 -0.34213 -0.31045 Alpha virt. eigenvalues -- -0.03462 -0.00886 0.02685 0.03507 0.04502 Alpha virt. eigenvalues -- 0.09393 0.10191 0.14295 0.14497 0.16064 Alpha virt. eigenvalues -- 0.17108 0.18387 0.18902 0.19496 0.20727 Alpha virt. eigenvalues -- 0.20886 0.21207 0.21562 0.21565 0.22453 Alpha virt. eigenvalues -- 0.22726 0.22914 0.23699 0.28047 0.29141 Alpha virt. eigenvalues -- 0.29779 0.30168 0.33413 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.209898 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.078017 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.141926 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.784013 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.241503 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.060022 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 0.852911 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846874 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.857212 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.088601 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.552800 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.836939 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 0.857778 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.822029 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.810118 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.646910 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.626699 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.855475 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 0.830276 Mulliken charges: 1 1 C -0.209898 2 C -0.078017 3 C -0.141926 4 C 0.215987 5 C -0.241503 6 C -0.060022 7 H 0.147089 8 H 0.153126 9 H 0.142788 10 C -0.088601 11 C -0.552800 12 H 0.163061 13 H 0.142222 14 H 0.177971 15 S 1.189882 16 O -0.646910 17 O -0.626699 18 H 0.144525 19 H 0.169724 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.056773 2 C 0.064771 3 C -0.141926 4 C 0.215987 5 C -0.078442 6 C 0.082201 10 C 0.203013 11 C -0.205106 15 S 1.189882 16 O -0.646910 17 O -0.626699 APT charges: 1 1 C -0.209898 2 C -0.078017 3 C -0.141926 4 C 0.215987 5 C -0.241503 6 C -0.060022 7 H 0.147089 8 H 0.153126 9 H 0.142788 10 C -0.088601 11 C -0.552800 12 H 0.163061 13 H 0.142222 14 H 0.177971 15 S 1.189882 16 O -0.646910 17 O -0.626699 18 H 0.144525 19 H 0.169724 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.056773 2 C 0.064771 3 C -0.141926 4 C 0.215987 5 C -0.078442 6 C 0.082201 10 C 0.203013 11 C -0.205106 15 S 1.189882 16 O -0.646910 17 O -0.626699 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1960 Y= 1.5462 Z= 2.5055 Tot= 2.9507 N-N= 3.411128658319D+02 E-N=-6.108897948652D+02 KE=-3.438282735321D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 101.716 1.079 125.322 19.154 0.624 46.079 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 0.000198446 0.000698613 0.000377232 2 6 -0.000675879 0.000111107 -0.000223934 3 6 0.000272866 0.001333796 0.000770416 4 6 0.000532373 -0.000797412 -0.001500858 5 6 -0.000886726 0.000242833 0.000879380 6 6 0.000304576 -0.000447480 0.000074747 7 1 -0.000103486 -0.000085901 -0.000136851 8 1 0.000074608 -0.000000858 -0.000144308 9 1 0.000077115 -0.000168592 -0.000062126 10 6 -0.002310275 -0.001029711 -0.000951670 11 6 0.004250702 0.002161235 0.007092505 12 1 0.000487351 -0.000208554 -0.000597219 13 1 0.000152149 -0.000024591 -0.000141414 14 1 -0.000708510 -0.000200034 -0.001177550 15 16 -0.011441943 -0.003662011 -0.001171852 16 8 0.006106812 0.002736861 0.002261001 17 8 0.004850491 -0.000324016 -0.004588392 18 1 0.000089210 -0.000224369 -0.000701210 19 1 -0.001269880 -0.000110914 -0.000057898 ------------------------------------------------------------------- Cartesian Forces: Max 0.011441943 RMS 0.002421556 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012550473 RMS 0.003005069 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 --- -0.05644 0.00570 0.00715 0.00864 0.01083 Eigenvalues --- 0.01448 0.01662 0.02005 0.02221 0.02305 Eigenvalues --- 0.02363 0.02757 0.02971 0.03070 0.03222 Eigenvalues --- 0.04171 0.05860 0.07416 0.07998 0.09157 Eigenvalues --- 0.09943 0.10372 0.10864 0.10939 0.11153 Eigenvalues --- 0.11304 0.13119 0.14830 0.14989 0.16377 Eigenvalues --- 0.17688 0.24190 0.25573 0.26249 0.26458 Eigenvalues --- 0.26808 0.27206 0.27433 0.27748 0.28045 Eigenvalues --- 0.31385 0.40347 0.42057 0.42759 0.45922 Eigenvalues --- 0.49486 0.63977 0.64572 0.68029 0.70966 Eigenvalues --- 0.86889 Eigenvectors required to have negative eigenvalues: R14 D28 D22 D30 D19 1 0.65212 -0.28917 0.24138 -0.24017 0.20858 D35 R18 A27 D36 R9 1 -0.18605 -0.18295 0.18071 -0.17736 -0.15378 RFO step: Lambda0=4.082473478D-04 Lambda=-5.65336179D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06686950 RMS(Int)= 0.00763701 Iteration 2 RMS(Cart)= 0.01551840 RMS(Int)= 0.00113776 Iteration 3 RMS(Cart)= 0.00040292 RMS(Int)= 0.00112010 Iteration 4 RMS(Cart)= 0.00000097 RMS(Int)= 0.00112010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55902 -0.00017 0.00000 -0.00345 -0.00346 2.55556 R2 2.73632 0.00170 0.00000 0.00417 0.00416 2.74048 R3 2.05540 0.00000 0.00000 0.00063 0.00063 2.05603 R4 2.75656 -0.00061 0.00000 0.00586 0.00586 2.76242 R5 2.06101 -0.00017 0.00000 -0.00038 -0.00038 2.06063 R6 2.75782 -0.00130 0.00000 0.01020 0.01021 2.76804 R7 2.58995 -0.00500 0.00000 -0.01492 -0.01492 2.57503 R8 2.76108 -0.00033 0.00000 0.00124 0.00125 2.76233 R9 2.59243 0.00338 0.00000 -0.00010 -0.00010 2.59233 R10 2.55918 0.00066 0.00000 -0.00220 -0.00220 2.55697 R11 2.05839 0.00024 0.00000 0.00113 0.00113 2.05952 R12 2.06011 -0.00004 0.00000 0.00009 0.00009 2.06020 R13 2.04805 -0.00004 0.00000 -0.00205 -0.00205 2.04600 R14 3.92573 0.00011 0.00000 0.17008 0.16989 4.09562 R15 2.04830 -0.00215 0.00000 -0.00048 0.00158 2.04988 R16 2.04581 0.00000 0.00000 0.00077 0.00077 2.04658 R17 2.05050 -0.00082 0.00000 -0.00256 -0.00256 2.04794 R18 2.74755 0.00153 0.00000 -0.01033 -0.01033 2.73723 R19 2.69829 0.00216 0.00000 -0.00093 -0.00093 2.69737 R20 4.17110 0.00303 0.00000 -0.01458 -0.01542 4.15568 A1 2.09759 0.00007 0.00000 0.00159 0.00159 2.09917 A2 2.12717 -0.00003 0.00000 0.00066 0.00065 2.12782 A3 2.05843 -0.00003 0.00000 -0.00225 -0.00225 2.05618 A4 2.12386 -0.00221 0.00000 0.00035 0.00036 2.12422 A5 2.11724 0.00112 0.00000 0.00220 0.00219 2.11944 A6 2.04202 0.00110 0.00000 -0.00252 -0.00252 2.03950 A7 2.06225 0.00316 0.00000 -0.00273 -0.00276 2.05949 A8 2.10299 0.00744 0.00000 0.00315 0.00310 2.10608 A9 2.11015 -0.01058 0.00000 0.00170 0.00164 2.11179 A10 2.05098 -0.00091 0.00000 -0.00033 -0.00031 2.05067 A11 2.12252 -0.00321 0.00000 0.00240 0.00238 2.12490 A12 2.10302 0.00428 0.00000 -0.00139 -0.00141 2.10161 A13 2.12248 -0.00082 0.00000 0.00077 0.00074 2.12323 A14 2.04208 0.00031 0.00000 -0.00066 -0.00071 2.04137 A15 2.11845 0.00050 0.00000 0.00018 0.00013 2.11859 A16 2.10878 0.00073 0.00000 0.00056 0.00056 2.10934 A17 2.05331 -0.00030 0.00000 -0.00089 -0.00089 2.05242 A18 2.12109 -0.00043 0.00000 0.00033 0.00032 2.12142 A19 2.13121 0.00583 0.00000 0.01224 0.01176 2.14297 A20 1.67302 -0.00127 0.00000 0.00919 0.00877 1.68179 A21 2.16438 -0.00510 0.00000 0.00076 0.00010 2.16448 A22 1.72891 -0.00259 0.00000 0.02764 0.02736 1.75627 A23 1.97823 -0.00059 0.00000 -0.00645 -0.00651 1.97173 A24 2.12636 -0.00108 0.00000 -0.00660 -0.00666 2.11970 A25 2.14662 -0.00040 0.00000 -0.00073 -0.00079 2.14583 A26 1.94796 0.00132 0.00000 0.01477 0.01471 1.96267 A27 2.24692 0.00297 0.00000 0.01324 0.01324 2.26016 A28 2.12826 0.00241 0.00000 -0.02696 -0.02933 2.09893 A29 1.87620 0.00563 0.00000 0.07286 0.07712 1.95332 D1 -0.02044 0.00007 0.00000 0.00221 0.00221 -0.01823 D2 3.13280 -0.00078 0.00000 -0.00134 -0.00134 3.13145 D3 3.12318 0.00057 0.00000 0.00666 0.00667 3.12985 D4 -0.00677 -0.00028 0.00000 0.00312 0.00312 -0.00366 D5 -0.00486 0.00063 0.00000 0.00460 0.00460 -0.00026 D6 3.13758 0.00032 0.00000 0.00740 0.00740 -3.13820 D7 3.13479 0.00015 0.00000 0.00032 0.00032 3.13511 D8 -0.00596 -0.00016 0.00000 0.00312 0.00313 -0.00283 D9 0.02958 -0.00096 0.00000 -0.00630 -0.00629 0.02329 D10 3.03854 -0.00162 0.00000 0.01174 0.01174 3.05027 D11 -3.12318 -0.00014 0.00000 -0.00287 -0.00286 -3.12604 D12 -0.11422 -0.00081 0.00000 0.01517 0.01516 -0.09906 D13 -0.01412 0.00120 0.00000 0.00377 0.00375 -0.01037 D14 3.00418 0.00301 0.00000 0.00996 0.00996 3.01414 D15 -3.02251 0.00043 0.00000 -0.01446 -0.01444 -3.03696 D16 -0.00421 0.00224 0.00000 -0.00826 -0.00824 -0.01246 D17 -0.10161 0.00146 0.00000 0.00442 0.00447 -0.09714 D18 -1.92637 0.00390 0.00000 -0.03854 -0.03839 -1.96476 D19 2.88352 0.00260 0.00000 0.05832 0.05806 2.94158 D20 2.90368 0.00188 0.00000 0.02262 0.02271 2.92639 D21 1.07892 0.00432 0.00000 -0.02034 -0.02016 1.05876 D22 -0.39438 0.00302 0.00000 0.07652 0.07630 -0.31808 D23 -0.01002 -0.00062 0.00000 0.00282 0.00282 -0.00720 D24 -3.13208 -0.00043 0.00000 -0.01401 -0.01401 3.13710 D25 -3.02976 -0.00185 0.00000 -0.00359 -0.00358 -3.03334 D26 0.13136 -0.00167 0.00000 -0.02042 -0.02041 0.11096 D27 -3.04828 -0.00024 0.00000 -0.02467 -0.02466 -3.07294 D28 0.49643 -0.00005 0.00000 -0.05098 -0.05100 0.44543 D29 -0.03361 0.00124 0.00000 -0.01820 -0.01819 -0.05180 D30 -2.77209 0.00143 0.00000 -0.04452 -0.04453 -2.81661 D31 0.02013 -0.00031 0.00000 -0.00708 -0.00708 0.01306 D32 -3.12233 0.00001 0.00000 -0.01000 -0.01000 -3.13233 D33 3.14134 -0.00051 0.00000 0.01047 0.01048 -3.13136 D34 -0.00113 -0.00019 0.00000 0.00756 0.00756 0.00643 D35 -0.98862 0.01255 0.00000 0.23860 0.23836 -0.75026 D36 3.13248 0.00743 0.00000 0.21712 0.21676 -2.93395 D37 1.82027 0.00563 0.00000 -0.02851 -0.02223 1.79804 D38 2.30880 0.00749 0.00000 0.03245 0.02616 2.33496 Item Value Threshold Converged? Maximum Force 0.012550 0.000450 NO RMS Force 0.003005 0.000300 NO Maximum Displacement 0.400120 0.001800 NO RMS Displacement 0.077912 0.001200 NO Predicted change in Energy=-3.058140D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.986381 0.261011 -0.614226 2 6 0 -2.120928 1.194223 -0.157120 3 6 0 -0.881286 0.824532 0.523695 4 6 0 -0.578933 -0.600607 0.675848 5 6 0 -1.549129 -1.556690 0.145401 6 6 0 -2.690218 -1.149932 -0.457363 7 1 0 -0.079393 2.818673 0.607781 8 1 0 -3.915063 0.532480 -1.111823 9 1 0 -2.320132 2.259993 -0.273328 10 6 0 0.025752 1.776425 0.881447 11 6 0 0.626060 -1.034373 1.167458 12 1 0 -1.313440 -2.614622 0.259451 13 1 0 -3.416698 -1.864556 -0.844789 14 1 0 0.868696 -2.088570 1.219326 15 16 0 1.880448 -0.249483 -0.672599 16 8 0 1.580209 1.156451 -0.495699 17 8 0 1.521822 -1.127166 -1.739598 18 1 0 0.869271 1.594322 1.538714 19 1 0 1.245121 -0.434374 1.824132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352346 0.000000 3 C 2.458423 1.461812 0.000000 4 C 2.863998 2.508585 1.464782 0.000000 5 C 2.438599 2.825950 2.501867 1.461763 0.000000 6 C 1.450199 2.430905 2.851879 2.458342 1.353092 7 H 4.060236 2.718782 2.150977 3.456248 4.638720 8 H 1.088002 2.137354 3.458904 3.950876 3.397483 9 H 2.134485 1.090436 2.183133 3.480767 3.916229 10 C 3.688694 2.454754 1.362647 2.461340 3.759212 11 C 4.231093 3.777181 2.478316 1.371803 2.459444 12 H 3.439667 3.915721 3.476257 2.183837 1.089852 13 H 2.180910 3.392350 3.941098 3.458730 2.136134 14 H 4.872788 4.648568 3.468789 2.145934 2.698535 15 S 4.893878 4.284976 3.195591 2.826686 3.760308 16 O 4.655063 3.716784 2.684827 3.020210 4.191050 17 O 4.849473 4.600295 3.834912 3.244198 3.628837 18 H 4.612909 3.460813 2.165016 2.767589 4.209378 19 H 4.933027 4.231781 2.792416 2.161796 3.447545 6 7 8 9 10 6 C 0.000000 7 H 4.868343 0.000000 8 H 2.181530 4.784985 0.000000 9 H 3.434882 2.471717 2.496234 0.000000 10 C 4.210994 1.082696 4.588088 2.659044 0.000000 11 C 3.694739 3.956876 5.317138 4.648522 2.888384 12 H 2.134164 5.582554 4.307330 5.005912 4.632668 13 H 1.090211 5.931290 2.462815 4.305918 5.299726 14 H 4.044527 5.035265 5.931991 5.595233 3.970252 15 S 4.663488 3.859266 5.864498 4.909354 3.155829 16 O 4.853598 2.595175 5.564797 4.059546 2.167311 17 O 4.402945 4.862481 5.719112 5.327607 4.187952 18 H 4.917846 1.807107 5.571599 3.728124 1.084752 19 H 4.604794 3.717009 6.015159 4.936595 2.695022 11 12 13 14 15 11 C 0.000000 12 H 2.661452 0.000000 13 H 4.591540 2.491112 0.000000 14 H 1.083002 2.441272 4.761865 0.000000 15 S 2.361218 4.082098 5.540566 2.825820 0.000000 16 O 2.911392 4.812946 5.849567 3.738679 1.448478 17 O 3.043350 3.774578 5.072810 3.179010 1.427385 18 H 2.665900 4.910800 6.001205 3.696715 3.051557 19 H 1.083723 3.707822 5.558877 1.801069 2.582922 16 17 18 19 16 O 0.000000 17 O 2.601077 0.000000 18 H 2.199091 4.310412 0.000000 19 H 2.832776 3.640975 2.082866 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 -2.774357 0.121262 -0.776360 2 6 0 -1.953922 1.160830 -0.502454 3 6 0 -0.778250 1.007203 0.352582 4 6 0 -0.488087 -0.324140 0.890093 5 6 0 -1.406381 -1.407064 0.542588 6 6 0 -2.490796 -1.195307 -0.238477 7 1 0 0.009884 2.975450 -0.010118 8 1 0 -3.656199 0.234224 -1.403531 9 1 0 -2.143902 2.156486 -0.904483 10 6 0 0.092303 2.040464 0.529546 11 6 0 0.669792 -0.588841 1.576457 12 1 0 -1.179880 -2.394817 0.943612 13 1 0 -3.179272 -2.002458 -0.489610 14 1 0 0.908667 -1.588691 1.917237 15 16 0 2.079628 -0.269765 -0.290600 16 8 0 1.762706 1.127079 -0.506175 17 8 0 1.817529 -1.399162 -1.123183 18 1 0 0.875143 2.052592 1.280346 19 1 0 1.227808 0.173673 2.107160 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6409897 0.8091064 0.6877287 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 340.6100422995 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: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\xylylene diels Alder endo TS PM6 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999685 0.024309 -0.000054 0.006186 Ang= 2.87 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) = -0.552998237174E-02 A.U. after 17 cycles NFock= 16 Conv=0.29D-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 0.000027583 0.000469002 0.000062542 2 6 -0.000336821 -0.000008419 -0.000172123 3 6 0.000457817 0.000807629 0.000395321 4 6 0.002971320 -0.001308416 0.000807109 5 6 -0.000676253 -0.000266165 -0.000337048 6 6 0.000308726 -0.000512821 0.000191920 7 1 -0.000489459 -0.000088139 -0.000128869 8 1 0.000022259 -0.000014381 -0.000003623 9 1 0.000021736 -0.000029599 -0.000013553 10 6 -0.001394063 0.000890336 0.001490147 11 6 -0.003825883 0.000041226 0.001796175 12 1 0.000006948 0.000042588 -0.000095860 13 1 0.000037632 0.000036779 -0.000012638 14 1 0.000255281 0.000363360 -0.000483886 15 16 -0.001745204 0.001558099 -0.002741411 16 8 0.002660184 -0.002536337 0.000150719 17 8 0.001223018 0.000357059 0.001136030 18 1 0.000053667 0.000025986 -0.000730519 19 1 0.000421510 0.000172214 -0.001310432 ------------------------------------------------------------------- Cartesian Forces: Max 0.003825883 RMS 0.001100598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003106659 RMS 0.000817148 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 --- -0.06317 0.00640 0.00798 0.00867 0.01082 Eigenvalues --- 0.01447 0.01668 0.02064 0.02270 0.02318 Eigenvalues --- 0.02524 0.02761 0.03004 0.03077 0.03227 Eigenvalues --- 0.03954 0.05983 0.07465 0.07998 0.09098 Eigenvalues --- 0.09916 0.10358 0.10853 0.10939 0.11152 Eigenvalues --- 0.11303 0.13184 0.14830 0.14988 0.16385 Eigenvalues --- 0.17766 0.24195 0.25573 0.26248 0.26455 Eigenvalues --- 0.26817 0.27202 0.27428 0.27743 0.28045 Eigenvalues --- 0.31313 0.40351 0.42059 0.42764 0.45924 Eigenvalues --- 0.49474 0.63975 0.64544 0.68018 0.70960 Eigenvalues --- 0.86855 Eigenvectors required to have negative eigenvalues: R14 D28 D30 D22 D19 1 0.67969 -0.29514 -0.24828 0.24795 0.20983 R18 A27 R9 D38 R20 1 -0.18589 0.18546 -0.15659 -0.13215 0.12123 RFO step: Lambda0=3.947444751D-04 Lambda=-4.42447342D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02310299 RMS(Int)= 0.00071154 Iteration 2 RMS(Cart)= 0.00142653 RMS(Int)= 0.00006960 Iteration 3 RMS(Cart)= 0.00000332 RMS(Int)= 0.00006959 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006959 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55556 -0.00015 0.00000 0.00147 0.00147 2.55704 R2 2.74048 0.00033 0.00000 -0.00175 -0.00174 2.73873 R3 2.05603 -0.00002 0.00000 -0.00028 -0.00028 2.05574 R4 2.76242 0.00029 0.00000 -0.00260 -0.00261 2.75982 R5 2.06063 -0.00003 0.00000 -0.00007 -0.00007 2.06055 R6 2.76804 0.00102 0.00000 -0.00516 -0.00516 2.76288 R7 2.57503 0.00013 0.00000 0.00771 0.00771 2.58274 R8 2.76233 0.00056 0.00000 -0.00076 -0.00076 2.76158 R9 2.59233 -0.00295 0.00000 0.00108 0.00108 2.59341 R10 2.55697 -0.00040 0.00000 0.00090 0.00090 2.55788 R11 2.05952 -0.00005 0.00000 -0.00047 -0.00047 2.05905 R12 2.06020 -0.00004 0.00000 -0.00019 -0.00019 2.06001 R13 2.04600 0.00000 0.00000 0.00113 0.00113 2.04713 R14 4.09562 0.00294 0.00000 -0.06995 -0.07000 4.02563 R15 2.04988 -0.00031 0.00000 -0.00079 -0.00072 2.04916 R16 2.04658 -0.00032 0.00000 -0.00107 -0.00107 2.04550 R17 2.04794 -0.00046 0.00000 -0.00037 -0.00037 2.04757 R18 2.73723 -0.00177 0.00000 0.00265 0.00265 2.73987 R19 2.69737 -0.00138 0.00000 -0.00390 -0.00390 2.69347 R20 4.15568 -0.00035 0.00000 -0.06403 -0.06401 4.09167 A1 2.09917 0.00014 0.00000 -0.00062 -0.00062 2.09855 A2 2.12782 -0.00006 0.00000 -0.00025 -0.00025 2.12757 A3 2.05618 -0.00008 0.00000 0.00087 0.00087 2.05704 A4 2.12422 0.00018 0.00000 0.00001 0.00001 2.12423 A5 2.11944 -0.00009 0.00000 -0.00120 -0.00120 2.11824 A6 2.03950 -0.00010 0.00000 0.00117 0.00118 2.04067 A7 2.05949 -0.00037 0.00000 0.00072 0.00071 2.06020 A8 2.10608 -0.00079 0.00000 -0.00287 -0.00287 2.10322 A9 2.11179 0.00120 0.00000 0.00186 0.00186 2.11364 A10 2.05067 -0.00004 0.00000 0.00075 0.00074 2.05141 A11 2.12490 0.00018 0.00000 -0.00148 -0.00148 2.12343 A12 2.10161 -0.00013 0.00000 0.00054 0.00054 2.10216 A13 2.12323 0.00005 0.00000 -0.00044 -0.00044 2.12279 A14 2.04137 0.00000 0.00000 0.00083 0.00083 2.04220 A15 2.11859 -0.00006 0.00000 -0.00039 -0.00039 2.11819 A16 2.10934 0.00003 0.00000 -0.00052 -0.00052 2.10882 A17 2.05242 -0.00003 0.00000 0.00069 0.00069 2.05312 A18 2.12142 -0.00001 0.00000 -0.00017 -0.00017 2.12124 A19 2.14297 -0.00042 0.00000 -0.00847 -0.00859 2.13438 A20 1.68179 0.00311 0.00000 0.02326 0.02335 1.70514 A21 2.16448 -0.00016 0.00000 0.00127 0.00109 2.16557 A22 1.75627 -0.00148 0.00000 0.00033 0.00039 1.75666 A23 1.97173 0.00053 0.00000 0.00498 0.00497 1.97670 A24 2.11970 0.00025 0.00000 0.00092 0.00092 2.12062 A25 2.14583 0.00024 0.00000 -0.00086 -0.00086 2.14496 A26 1.96267 0.00000 0.00000 0.00141 0.00141 1.96408 A27 2.26016 0.00225 0.00000 0.01777 0.01777 2.27792 A28 2.09893 0.00198 0.00000 0.01150 0.01119 2.11012 A29 1.95332 0.00171 0.00000 0.04189 0.04231 1.99562 D1 -0.01823 0.00009 0.00000 -0.00293 -0.00292 -0.02115 D2 3.13145 0.00006 0.00000 -0.00090 -0.00089 3.13056 D3 3.12985 0.00007 0.00000 -0.00232 -0.00231 3.12753 D4 -0.00366 0.00003 0.00000 -0.00029 -0.00029 -0.00394 D5 -0.00026 0.00004 0.00000 -0.00098 -0.00098 -0.00124 D6 -3.13820 -0.00001 0.00000 0.00008 0.00008 -3.13813 D7 3.13511 0.00007 0.00000 -0.00157 -0.00157 3.13354 D8 -0.00283 0.00001 0.00000 -0.00051 -0.00051 -0.00334 D9 0.02329 -0.00019 0.00000 0.00697 0.00697 0.03026 D10 3.05027 0.00025 0.00000 0.00421 0.00421 3.05448 D11 -3.12604 -0.00015 0.00000 0.00502 0.00502 -3.12102 D12 -0.09906 0.00029 0.00000 0.00226 0.00226 -0.09680 D13 -0.01037 0.00014 0.00000 -0.00703 -0.00703 -0.01740 D14 3.01414 0.00031 0.00000 -0.00881 -0.00881 3.00532 D15 -3.03696 -0.00017 0.00000 -0.00393 -0.00393 -3.04089 D16 -0.01246 0.00000 0.00000 -0.00572 -0.00571 -0.01817 D17 -0.09714 0.00061 0.00000 -0.00300 -0.00304 -0.10018 D18 -1.96476 0.00036 0.00000 -0.01721 -0.01720 -1.98197 D19 2.94158 0.00003 0.00000 -0.03116 -0.03113 2.91045 D20 2.92639 0.00095 0.00000 -0.00593 -0.00597 2.92042 D21 1.05876 0.00071 0.00000 -0.02015 -0.02014 1.03863 D22 -0.31808 0.00037 0.00000 -0.03409 -0.03406 -0.35214 D23 -0.00720 -0.00001 0.00000 0.00348 0.00348 -0.00372 D24 3.13710 -0.00003 0.00000 0.00276 0.00276 3.13985 D25 -3.03334 -0.00020 0.00000 0.00538 0.00539 -3.02796 D26 0.11096 -0.00022 0.00000 0.00466 0.00466 0.11562 D27 -3.07294 0.00040 0.00000 0.00818 0.00818 -3.06477 D28 0.44543 -0.00121 0.00000 0.00301 0.00301 0.44844 D29 -0.05180 0.00058 0.00000 0.00635 0.00635 -0.04546 D30 -2.81661 -0.00103 0.00000 0.00118 0.00118 -2.81544 D31 0.01306 -0.00009 0.00000 0.00060 0.00060 0.01366 D32 -3.13233 -0.00003 0.00000 -0.00049 -0.00049 -3.13282 D33 -3.13136 -0.00007 0.00000 0.00136 0.00136 -3.13000 D34 0.00643 -0.00001 0.00000 0.00027 0.00027 0.00670 D35 -0.75026 0.00057 0.00000 0.08297 0.08293 -0.66733 D36 -2.93395 0.00045 0.00000 0.08463 0.08451 -2.84943 D37 1.79804 0.00051 0.00000 -0.02871 -0.02854 1.76950 D38 2.33496 0.00067 0.00000 -0.00198 -0.00216 2.33280 Item Value Threshold Converged? Maximum Force 0.003107 0.000450 NO RMS Force 0.000817 0.000300 NO Maximum Displacement 0.118948 0.001800 NO RMS Displacement 0.023448 0.001200 NO Predicted change in Energy=-2.785943D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.985514 0.257106 -0.616127 2 6 0 -2.112927 1.188881 -0.167425 3 6 0 -0.877991 0.817135 0.517851 4 6 0 -0.581958 -0.605732 0.677273 5 6 0 -1.557660 -1.561244 0.157096 6 6 0 -2.697975 -1.153303 -0.447401 7 1 0 -0.073881 2.810302 0.581574 8 1 0 -3.912414 0.530774 -1.115513 9 1 0 -2.305892 2.254612 -0.293718 10 6 0 0.034092 1.771894 0.870674 11 6 0 0.624940 -1.040204 1.165168 12 1 0 -1.327641 -2.619291 0.279010 13 1 0 -3.428643 -1.867327 -0.827714 14 1 0 0.868094 -2.093724 1.216486 15 16 0 1.867578 -0.243479 -0.675021 16 8 0 1.604666 1.161630 -0.432755 17 8 0 1.521241 -1.073042 -1.781104 18 1 0 0.859900 1.600871 1.552328 19 1 0 1.247761 -0.438122 1.816027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353125 0.000000 3 C 2.457883 1.460433 0.000000 4 C 2.862596 2.505597 1.462053 0.000000 5 C 2.437834 2.824327 2.499755 1.461363 0.000000 6 C 1.449276 2.430328 2.850732 2.458099 1.353569 7 H 4.053506 2.710667 2.150203 3.454937 4.635968 8 H 1.087853 2.137786 3.457976 3.949388 3.397196 9 H 2.134447 1.090398 2.182633 3.477980 3.914568 10 C 3.690959 2.455045 1.366728 2.463742 3.762004 11 C 4.229822 3.773663 2.475384 1.372373 2.459966 12 H 3.438528 3.913841 3.473939 2.183822 1.089603 13 H 2.180447 3.392271 3.939887 3.458356 2.136380 14 H 4.871874 4.645125 3.465545 2.146514 2.700022 15 S 4.879196 4.260719 3.175846 2.821374 3.763134 16 O 4.682045 3.727149 2.680656 3.022756 4.214531 17 O 4.841209 4.574651 3.822862 3.268859 3.670775 18 H 4.614662 3.459044 2.169021 2.777368 4.217847 19 H 4.931463 4.227936 2.789221 2.161649 3.447295 6 7 8 9 10 6 C 0.000000 7 H 4.863623 0.000000 8 H 2.181136 4.776054 0.000000 9 H 3.433837 2.461058 2.495571 0.000000 10 C 4.214058 1.083295 4.589142 2.657885 0.000000 11 C 3.695257 3.956681 5.315736 4.644775 2.888550 12 H 2.134153 5.580676 4.306815 5.003991 4.635395 13 H 1.090112 5.926276 2.463280 4.305358 5.302734 14 H 4.045955 5.033875 5.931227 5.591326 3.969653 15 S 4.660886 3.830649 5.848231 4.878904 3.132503 16 O 4.885882 2.562128 5.594846 4.062808 2.130270 17 O 4.425719 4.817367 5.704370 5.285125 4.163796 18 H 4.923704 1.810257 5.571128 3.722567 1.084370 19 H 4.604717 3.717912 6.013326 4.932575 2.692741 11 12 13 14 15 11 C 0.000000 12 H 2.662961 0.000000 13 H 4.592085 2.490883 0.000000 14 H 1.082434 2.444654 4.763608 0.000000 15 S 2.359071 4.094396 5.541675 2.828458 0.000000 16 O 2.891590 4.837395 5.887680 3.722884 1.449878 17 O 3.079764 3.840714 5.103058 3.233255 1.425322 18 H 2.679622 4.921020 6.007046 3.709837 3.062373 19 H 1.083525 3.708452 5.558845 1.801281 2.574370 16 17 18 19 16 O 0.000000 17 O 2.611276 0.000000 18 H 2.165216 4.324228 0.000000 19 H 2.782734 3.662958 2.092240 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 -2.770102 0.145988 -0.781727 2 6 0 -1.929701 1.172454 -0.515193 3 6 0 -0.762468 1.004980 0.346425 4 6 0 -0.496303 -0.324957 0.892340 5 6 0 -1.433513 -1.394035 0.554273 6 6 0 -2.513070 -1.169618 -0.230803 7 1 0 0.054110 2.956752 -0.037188 8 1 0 -3.647533 0.270374 -1.412653 9 1 0 -2.099810 2.167153 -0.928235 10 6 0 0.125792 2.029404 0.518165 11 6 0 0.659363 -0.604269 1.577781 12 1 0 -1.226032 -2.381992 0.964308 13 1 0 -3.215693 -1.966360 -0.475482 14 1 0 0.886067 -1.605898 1.919844 15 16 0 2.064435 -0.294052 -0.291645 16 8 0 1.796428 1.122718 -0.443577 17 8 0 1.806077 -1.384922 -1.171869 18 1 0 0.887873 2.049963 1.289313 19 1 0 1.230030 0.152787 2.102407 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6434523 0.8076589 0.6893909 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 340.6668443551 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: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\xylylene diels Alder endo TS PM6 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.002736 0.000627 0.005251 Ang= -0.68 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) = -0.544625125912E-02 A.U. after 16 cycles NFock= 15 Conv=0.25D-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 0.000143357 0.000583957 0.000076290 2 6 -0.000534889 -0.000093608 -0.000382234 3 6 0.001474906 0.001915449 0.000428164 4 6 0.002096258 -0.001098532 0.000750469 5 6 -0.000549828 -0.000205268 -0.000390435 6 6 0.000342543 -0.000505374 0.000183915 7 1 0.000095203 -0.000188761 -0.000098790 8 1 -0.000004467 -0.000003748 0.000005645 9 1 0.000004451 -0.000004186 -0.000000329 10 6 -0.002546811 -0.000103430 0.001258946 11 6 -0.002490036 -0.000061865 0.000236107 12 1 0.000003396 0.000009130 0.000001069 13 1 0.000002558 0.000014289 0.000008477 14 1 0.000146343 0.000198577 -0.000241033 15 16 0.000279662 0.001785174 -0.000304941 16 8 0.001003867 -0.002443746 -0.001231356 17 8 0.000024813 0.000212820 0.000925361 18 1 0.000138242 -0.000096742 -0.000342722 19 1 0.000370430 0.000085865 -0.000882604 ------------------------------------------------------------------- Cartesian Forces: Max 0.002546811 RMS 0.000860895 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 0.002121325 RMS 0.000556687 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 --- -0.05419 0.00587 0.00703 0.00861 0.01079 Eigenvalues --- 0.01446 0.01668 0.02050 0.02271 0.02309 Eigenvalues --- 0.02539 0.02762 0.03023 0.03090 0.03226 Eigenvalues --- 0.03864 0.06051 0.07487 0.07973 0.09068 Eigenvalues --- 0.09876 0.10356 0.10853 0.10939 0.11153 Eigenvalues --- 0.11304 0.13259 0.14830 0.14988 0.16391 Eigenvalues --- 0.17878 0.24216 0.25631 0.26248 0.26454 Eigenvalues --- 0.26841 0.27203 0.27428 0.27764 0.28045 Eigenvalues --- 0.31286 0.40351 0.42080 0.42771 0.45940 Eigenvalues --- 0.49484 0.63975 0.64544 0.68027 0.70958 Eigenvalues --- 0.86887 Eigenvectors required to have negative eigenvalues: R14 D28 D30 D22 A27 1 -0.65155 0.31541 0.26425 -0.23463 -0.20196 D19 R18 D38 D37 R9 1 -0.19428 0.18227 0.16506 0.15502 0.15260 RFO step: Lambda0=2.017454072D-04 Lambda=-1.58513668D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01672521 RMS(Int)= 0.00031243 Iteration 2 RMS(Cart)= 0.00069432 RMS(Int)= 0.00005298 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00005298 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55704 -0.00030 0.00000 0.00069 0.00069 2.55773 R2 2.73873 0.00032 0.00000 -0.00088 -0.00088 2.73786 R3 2.05574 0.00000 0.00000 0.00001 0.00001 2.05576 R4 2.75982 0.00050 0.00000 -0.00148 -0.00148 2.75834 R5 2.06055 0.00000 0.00000 -0.00006 -0.00006 2.06049 R6 2.76288 0.00115 0.00000 -0.00176 -0.00176 2.76113 R7 2.58274 -0.00120 0.00000 0.00187 0.00187 2.58461 R8 2.76158 0.00045 0.00000 -0.00160 -0.00160 2.75997 R9 2.59341 -0.00212 0.00000 0.00342 0.00342 2.59683 R10 2.55788 -0.00041 0.00000 0.00082 0.00082 2.55870 R11 2.05905 -0.00001 0.00000 0.00008 0.00008 2.05913 R12 2.06001 -0.00001 0.00000 0.00010 0.00010 2.06012 R13 2.04713 -0.00016 0.00000 -0.00028 -0.00028 2.04685 R14 4.02563 0.00173 0.00000 -0.02448 -0.02449 4.00113 R15 2.04916 0.00010 0.00000 0.00020 0.00030 2.04946 R16 2.04550 -0.00017 0.00000 0.00070 0.00070 2.04620 R17 2.04757 -0.00027 0.00000 0.00038 0.00038 2.04795 R18 2.73987 -0.00198 0.00000 0.00381 0.00381 2.74368 R19 2.69347 -0.00085 0.00000 0.00222 0.00222 2.69569 R20 4.09167 -0.00035 0.00000 0.01829 0.01825 4.10992 A1 2.09855 0.00015 0.00000 -0.00009 -0.00009 2.09846 A2 2.12757 -0.00007 0.00000 -0.00024 -0.00024 2.12733 A3 2.05704 -0.00008 0.00000 0.00034 0.00034 2.05738 A4 2.12423 0.00024 0.00000 -0.00095 -0.00095 2.12328 A5 2.11824 -0.00012 0.00000 0.00028 0.00028 2.11852 A6 2.04067 -0.00012 0.00000 0.00067 0.00067 2.04134 A7 2.06020 -0.00051 0.00000 0.00126 0.00126 2.06146 A8 2.10322 -0.00084 0.00000 0.00231 0.00230 2.10552 A9 2.11364 0.00135 0.00000 -0.00413 -0.00414 2.10951 A10 2.05141 0.00000 0.00000 0.00014 0.00014 2.05155 A11 2.12343 0.00048 0.00000 -0.00162 -0.00162 2.12180 A12 2.10216 -0.00051 0.00000 0.00101 0.00101 2.10317 A13 2.12279 0.00009 0.00000 -0.00055 -0.00055 2.12224 A14 2.04220 -0.00005 0.00000 0.00056 0.00056 2.04276 A15 2.11819 -0.00004 0.00000 -0.00002 -0.00002 2.11818 A16 2.10882 0.00003 0.00000 0.00022 0.00022 2.10903 A17 2.05312 -0.00002 0.00000 0.00022 0.00022 2.05334 A18 2.12124 -0.00001 0.00000 -0.00044 -0.00044 2.12080 A19 2.13438 -0.00063 0.00000 0.00307 0.00304 2.13742 A20 1.70514 0.00084 0.00000 -0.01041 -0.01042 1.69472 A21 2.16557 0.00038 0.00000 -0.00271 -0.00270 2.16288 A22 1.75666 -0.00003 0.00000 -0.00609 -0.00609 1.75058 A23 1.97670 0.00028 0.00000 -0.00072 -0.00070 1.97600 A24 2.12062 0.00011 0.00000 -0.00246 -0.00251 2.11810 A25 2.14496 0.00026 0.00000 -0.00189 -0.00194 2.14302 A26 1.96408 -0.00006 0.00000 -0.00119 -0.00124 1.96284 A27 2.27792 0.00069 0.00000 -0.00709 -0.00709 2.27083 A28 2.11012 0.00042 0.00000 -0.00206 -0.00213 2.10799 A29 1.99562 -0.00013 0.00000 -0.02731 -0.02715 1.96847 D1 -0.02115 0.00000 0.00000 -0.00023 -0.00023 -0.02139 D2 3.13056 0.00010 0.00000 -0.00017 -0.00017 3.13038 D3 3.12753 -0.00005 0.00000 -0.00002 -0.00002 3.12751 D4 -0.00394 0.00005 0.00000 0.00004 0.00004 -0.00390 D5 -0.00124 -0.00007 0.00000 0.00052 0.00052 -0.00071 D6 -3.13813 -0.00002 0.00000 0.00068 0.00068 -3.13744 D7 3.13354 -0.00002 0.00000 0.00032 0.00032 3.13386 D8 -0.00334 0.00003 0.00000 0.00048 0.00048 -0.00286 D9 0.03026 0.00011 0.00000 -0.00122 -0.00122 0.02904 D10 3.05448 0.00025 0.00000 -0.00691 -0.00692 3.04756 D11 -3.12102 0.00001 0.00000 -0.00128 -0.00128 -3.12230 D12 -0.09680 0.00015 0.00000 -0.00697 -0.00698 -0.10378 D13 -0.01740 -0.00015 0.00000 0.00234 0.00234 -0.01506 D14 3.00532 -0.00037 0.00000 -0.00209 -0.00209 3.00323 D15 -3.04089 -0.00014 0.00000 0.00761 0.00760 -3.03329 D16 -0.01817 -0.00036 0.00000 0.00317 0.00317 -0.01500 D17 -0.10018 -0.00023 0.00000 -0.00266 -0.00266 -0.10284 D18 -1.98197 -0.00057 0.00000 0.01115 0.01116 -1.97081 D19 2.91045 0.00003 0.00000 -0.00623 -0.00624 2.90422 D20 2.92042 -0.00022 0.00000 -0.00814 -0.00814 2.91228 D21 1.03863 -0.00055 0.00000 0.00567 0.00569 1.04431 D22 -0.35214 0.00004 0.00000 -0.01171 -0.01171 -0.36385 D23 -0.00372 0.00009 0.00000 -0.00217 -0.00217 -0.00589 D24 3.13985 0.00001 0.00000 -0.00219 -0.00219 3.13766 D25 -3.02796 0.00024 0.00000 0.00239 0.00239 -3.02557 D26 0.11562 0.00016 0.00000 0.00237 0.00237 0.11799 D27 -3.06477 0.00035 0.00000 0.00069 0.00069 -3.06407 D28 0.44844 -0.00069 0.00000 0.01951 0.01950 0.46794 D29 -0.04546 0.00016 0.00000 -0.00394 -0.00393 -0.04938 D30 -2.81544 -0.00089 0.00000 0.01489 0.01488 -2.80055 D31 0.01366 0.00002 0.00000 0.00073 0.00073 0.01439 D32 -3.13282 -0.00003 0.00000 0.00057 0.00057 -3.13225 D33 -3.13000 0.00011 0.00000 0.00075 0.00075 -3.12925 D34 0.00670 0.00005 0.00000 0.00059 0.00059 0.00729 D35 -0.66733 -0.00131 0.00000 -0.05510 -0.05505 -0.72238 D36 -2.84943 -0.00090 0.00000 -0.05316 -0.05321 -2.90265 D37 1.76950 -0.00028 0.00000 0.04629 0.04660 1.81610 D38 2.33280 -0.00043 0.00000 0.03559 0.03529 2.36808 Item Value Threshold Converged? Maximum Force 0.002121 0.000450 NO RMS Force 0.000557 0.000300 NO Maximum Displacement 0.067781 0.001800 NO RMS Displacement 0.016471 0.001200 NO Predicted change in Energy= 2.133808D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.987999 0.259668 -0.612517 2 6 0 -2.117050 1.192181 -0.161067 3 6 0 -0.880538 0.819764 0.519314 4 6 0 -0.580450 -0.601952 0.672800 5 6 0 -1.552693 -1.557824 0.149198 6 6 0 -2.695680 -1.150171 -0.451406 7 1 0 -0.065337 2.811231 0.580802 8 1 0 -3.916732 0.533168 -1.108594 9 1 0 -2.313257 2.257947 -0.281651 10 6 0 0.036406 1.772242 0.869520 11 6 0 0.631940 -1.033399 1.154814 12 1 0 -1.318908 -2.615809 0.264684 13 1 0 -3.424522 -1.864880 -0.834089 14 1 0 0.877433 -2.087008 1.200693 15 16 0 1.860476 -0.249071 -0.655033 16 8 0 1.569594 1.159377 -0.455895 17 8 0 1.537145 -1.108910 -1.746377 18 1 0 0.860149 1.597105 1.552878 19 1 0 1.245802 -0.435922 1.818634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353492 0.000000 3 C 2.456855 1.459649 0.000000 4 C 2.861943 2.505072 1.461125 0.000000 5 C 2.437949 2.824410 2.498339 1.460516 0.000000 6 C 1.448811 2.430170 2.849154 2.457353 1.354004 7 H 4.059117 2.716839 2.152736 3.453059 4.635423 8 H 1.087860 2.137980 3.456977 3.948751 3.397495 9 H 2.134916 1.090364 2.182337 3.477443 3.914613 10 C 3.692064 2.456817 1.367716 2.460895 3.759446 11 C 4.230773 3.773818 2.475008 1.374182 2.461484 12 H 3.438564 3.913961 3.472775 2.183461 1.089645 13 H 2.180219 3.392354 3.938383 3.457520 2.136558 14 H 4.871980 4.644825 3.464688 2.146972 2.700220 15 S 4.875278 4.259334 3.167753 2.801033 3.742905 16 O 4.648188 3.698559 2.658856 2.999820 4.183060 17 O 4.861643 4.600149 3.833840 3.254787 3.652646 18 H 4.613666 3.459087 2.168526 2.772312 4.212564 19 H 4.931472 4.228322 2.790395 2.162337 3.446339 6 7 8 9 10 6 C 0.000000 7 H 4.865888 0.000000 8 H 2.180939 4.782977 0.000000 9 H 3.433705 2.470443 2.495962 0.000000 10 C 4.213032 1.083147 4.590810 2.661206 0.000000 11 C 3.696842 3.949287 5.316725 4.644413 2.882304 12 H 2.134569 5.578900 4.307046 5.004069 4.632245 13 H 1.090167 5.928916 2.463384 4.305555 5.301789 14 H 4.046509 5.026512 5.931454 5.590749 3.963687 15 S 4.648871 3.821190 5.847542 4.883093 3.120449 16 O 4.850422 2.544870 5.560388 4.039028 2.117308 17 O 4.426676 4.832310 5.731314 5.320408 4.170872 18 H 4.920224 1.809851 5.570815 3.724609 1.084530 19 H 4.604185 3.714204 6.013282 4.933054 2.690622 11 12 13 14 15 11 C 0.000000 12 H 2.664988 0.000000 13 H 4.593689 2.490945 0.000000 14 H 1.082803 2.445333 4.764084 0.000000 15 S 2.323794 4.068883 5.529385 2.790717 0.000000 16 O 2.877819 4.807775 5.850671 3.709768 1.451893 17 O 3.040067 3.804228 5.101166 3.174447 1.426499 18 H 2.670222 4.914913 6.003445 3.700948 3.046948 19 H 1.083727 3.707345 5.557948 1.801009 2.555732 16 17 18 19 16 O 0.000000 17 O 2.609890 0.000000 18 H 2.174876 4.320408 0.000000 19 H 2.797016 3.639657 2.086277 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 -2.775445 0.132067 -0.767978 2 6 0 -1.943607 1.165488 -0.499602 3 6 0 -0.768665 1.002137 0.350929 4 6 0 -0.484716 -0.327997 0.884784 5 6 0 -1.411524 -1.404296 0.544617 6 6 0 -2.499853 -1.184801 -0.230424 7 1 0 0.041819 2.959683 -0.030388 8 1 0 -3.659188 0.252535 -1.390813 9 1 0 -2.127356 2.161764 -0.902795 10 6 0 0.117472 2.030092 0.520379 11 6 0 0.682614 -0.599219 1.557210 12 1 0 -1.189890 -2.393603 0.943960 13 1 0 -3.195451 -1.987355 -0.476425 14 1 0 0.921719 -1.601717 1.889306 15 16 0 2.058892 -0.275600 -0.287010 16 8 0 1.754725 1.131316 -0.476917 17 8 0 1.826181 -1.390284 -1.146210 18 1 0 0.881153 2.050189 1.290180 19 1 0 1.240026 0.159006 2.094658 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6515588 0.8133173 0.6906417 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 341.0664098336 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: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\xylylene diels Alder endo TS PM6 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000475 -0.001501 -0.003761 Ang= 0.47 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) = -0.537957409477E-02 A.U. after 16 cycles NFock= 15 Conv=0.28D-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 0.000033110 0.000165276 0.000051992 2 6 -0.000181237 -0.000040110 -0.000072275 3 6 0.000579001 0.000392232 0.000314170 4 6 0.000101517 -0.000171234 0.000243046 5 6 -0.000172894 -0.000060383 -0.000038196 6 6 0.000093833 -0.000149773 0.000032283 7 1 -0.000220111 -0.000151864 -0.000185352 8 1 -0.000000342 -0.000001774 0.000001014 9 1 0.000013754 -0.000002952 -0.000018241 10 6 -0.000529937 0.000148907 0.000102390 11 6 -0.000903753 -0.000317524 0.000036741 12 1 -0.000003043 0.000002553 -0.000018578 13 1 0.000008855 0.000006647 0.000000369 14 1 0.000007673 -0.000026243 0.000019888 15 16 0.000623820 0.000952159 -0.001121403 16 8 0.000309965 -0.000798396 0.000620499 17 8 -0.000094228 -0.000060563 0.000581548 18 1 0.000131657 0.000019795 -0.000247391 19 1 0.000202357 0.000093247 -0.000302503 ------------------------------------------------------------------- Cartesian Forces: Max 0.001121403 RMS 0.000335284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002253434 RMS 0.000485497 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 --- -0.02692 0.00626 0.00849 0.00930 0.01075 Eigenvalues --- 0.01437 0.01654 0.01746 0.02236 0.02287 Eigenvalues --- 0.02565 0.02746 0.02814 0.03048 0.03232 Eigenvalues --- 0.03802 0.05674 0.07433 0.07904 0.09047 Eigenvalues --- 0.09793 0.10350 0.10852 0.10939 0.11153 Eigenvalues --- 0.11304 0.13147 0.14830 0.14989 0.16386 Eigenvalues --- 0.17800 0.24246 0.25645 0.26249 0.26452 Eigenvalues --- 0.26843 0.27207 0.27427 0.27782 0.28045 Eigenvalues --- 0.31306 0.40352 0.42106 0.42785 0.45948 Eigenvalues --- 0.49488 0.63977 0.64558 0.68022 0.70966 Eigenvalues --- 0.87245 Eigenvectors required to have negative eigenvalues: R14 D28 D22 D30 D19 1 0.71133 -0.31512 0.28333 -0.24827 0.24617 R18 R20 A27 D29 D38 1 -0.14049 0.13123 0.12598 0.12092 -0.11957 RFO step: Lambda0=7.499859238D-05 Lambda=-1.98771015D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02806471 RMS(Int)= 0.00030952 Iteration 2 RMS(Cart)= 0.00041756 RMS(Int)= 0.00002431 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00002431 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55773 -0.00012 0.00000 -0.00040 -0.00040 2.55733 R2 2.73786 -0.00006 0.00000 0.00045 0.00045 2.73831 R3 2.05576 0.00000 0.00000 -0.00021 -0.00021 2.05555 R4 2.75834 0.00025 0.00000 0.00109 0.00109 2.75943 R5 2.06049 0.00000 0.00000 0.00002 0.00002 2.06051 R6 2.76113 0.00052 0.00000 -0.00019 -0.00019 2.76094 R7 2.58461 0.00016 0.00000 0.00098 0.00098 2.58559 R8 2.75997 0.00016 0.00000 0.00228 0.00228 2.76226 R9 2.59683 -0.00062 0.00000 -0.00431 -0.00431 2.59251 R10 2.55870 -0.00023 0.00000 -0.00093 -0.00094 2.55776 R11 2.05913 -0.00001 0.00000 -0.00018 -0.00018 2.05895 R12 2.06012 -0.00001 0.00000 -0.00029 -0.00029 2.05983 R13 2.04685 -0.00008 0.00000 0.00066 0.00066 2.04751 R14 4.00113 0.00103 0.00000 -0.05870 -0.05868 3.94245 R15 2.04946 0.00026 0.00000 -0.00113 -0.00116 2.04831 R16 2.04620 0.00003 0.00000 -0.00074 -0.00074 2.04546 R17 2.04795 -0.00002 0.00000 -0.00129 -0.00129 2.04666 R18 2.74368 -0.00068 0.00000 -0.00600 -0.00600 2.73768 R19 2.69569 -0.00039 0.00000 -0.00579 -0.00579 2.68990 R20 4.10992 -0.00065 0.00000 -0.04544 -0.04544 4.06448 A1 2.09846 0.00005 0.00000 -0.00022 -0.00022 2.09824 A2 2.12733 -0.00002 0.00000 0.00022 0.00022 2.12755 A3 2.05738 -0.00002 0.00000 0.00000 0.00000 2.05738 A4 2.12328 0.00032 0.00000 0.00154 0.00154 2.12482 A5 2.11852 -0.00016 0.00000 -0.00116 -0.00117 2.11735 A6 2.04134 -0.00016 0.00000 -0.00040 -0.00040 2.04094 A7 2.06146 -0.00052 0.00000 -0.00149 -0.00150 2.05996 A8 2.10552 -0.00125 0.00000 -0.00547 -0.00547 2.10005 A9 2.10951 0.00180 0.00000 0.00620 0.00619 2.11570 A10 2.05155 0.00010 0.00000 -0.00003 -0.00003 2.05152 A11 2.12180 0.00053 0.00000 0.00228 0.00228 2.12408 A12 2.10317 -0.00063 0.00000 -0.00232 -0.00232 2.10084 A13 2.12224 0.00013 0.00000 0.00085 0.00085 2.12309 A14 2.04276 -0.00005 0.00000 -0.00090 -0.00090 2.04187 A15 2.11818 -0.00007 0.00000 0.00005 0.00005 2.11822 A16 2.10903 -0.00007 0.00000 -0.00072 -0.00072 2.10831 A17 2.05334 0.00004 0.00000 0.00009 0.00009 2.05343 A18 2.12080 0.00004 0.00000 0.00063 0.00063 2.12144 A19 2.13742 -0.00079 0.00000 -0.00851 -0.00849 2.12893 A20 1.69472 0.00225 0.00000 0.02021 0.02024 1.71495 A21 2.16288 0.00031 0.00000 0.00307 0.00303 2.16591 A22 1.75058 -0.00098 0.00000 -0.01327 -0.01322 1.73735 A23 1.97600 0.00042 0.00000 0.00414 0.00410 1.98009 A24 2.11810 0.00000 0.00000 0.00189 0.00185 2.11995 A25 2.14302 0.00011 0.00000 0.00279 0.00274 2.14577 A26 1.96284 -0.00002 0.00000 0.00108 0.00103 1.96387 A27 2.27083 0.00074 0.00000 0.02305 0.02305 2.29388 A28 2.10799 0.00128 0.00000 0.02198 0.02201 2.13000 A29 1.96847 0.00070 0.00000 0.01467 0.01461 1.98309 D1 -0.02139 0.00006 0.00000 -0.00258 -0.00257 -0.02396 D2 3.13038 0.00009 0.00000 -0.00015 -0.00014 3.13024 D3 3.12751 0.00001 0.00000 -0.00301 -0.00301 3.12450 D4 -0.00390 0.00004 0.00000 -0.00058 -0.00058 -0.00448 D5 -0.00071 -0.00001 0.00000 0.00079 0.00079 0.00007 D6 -3.13744 -0.00003 0.00000 0.00029 0.00028 -3.13716 D7 3.13386 0.00003 0.00000 0.00121 0.00121 3.13507 D8 -0.00286 0.00002 0.00000 0.00070 0.00071 -0.00216 D9 0.02904 -0.00005 0.00000 0.00324 0.00323 0.03227 D10 3.04756 0.00030 0.00000 -0.00323 -0.00320 3.04436 D11 -3.12230 -0.00008 0.00000 0.00090 0.00090 -3.12141 D12 -0.10378 0.00027 0.00000 -0.00556 -0.00554 -0.10932 D13 -0.01506 -0.00001 0.00000 -0.00211 -0.00211 -0.01716 D14 3.00323 -0.00006 0.00000 -0.00294 -0.00294 3.00029 D15 -3.03329 -0.00013 0.00000 0.00523 0.00525 -3.02803 D16 -0.01500 -0.00019 0.00000 0.00440 0.00442 -0.01058 D17 -0.10284 0.00023 0.00000 -0.01028 -0.01030 -0.11314 D18 -1.97081 0.00011 0.00000 -0.00542 -0.00540 -1.97620 D19 2.90422 -0.00038 0.00000 -0.02261 -0.02262 2.88160 D20 2.91228 0.00042 0.00000 -0.01750 -0.01752 2.89476 D21 1.04431 0.00030 0.00000 -0.01264 -0.01262 1.03169 D22 -0.36385 -0.00019 0.00000 -0.02983 -0.02984 -0.39370 D23 -0.00589 0.00006 0.00000 0.00049 0.00050 -0.00540 D24 3.13766 0.00001 0.00000 0.00179 0.00179 3.13945 D25 -3.02557 0.00002 0.00000 0.00098 0.00098 -3.02458 D26 0.11799 -0.00002 0.00000 0.00227 0.00227 0.12026 D27 -3.06407 -0.00001 0.00000 0.01667 0.01667 -3.04740 D28 0.46794 -0.00032 0.00000 -0.00183 -0.00184 0.46611 D29 -0.04938 -0.00001 0.00000 0.01598 0.01599 -0.03340 D30 -2.80055 -0.00032 0.00000 -0.00252 -0.00252 -2.80308 D31 0.01439 -0.00005 0.00000 0.00024 0.00024 0.01463 D32 -3.13225 -0.00003 0.00000 0.00076 0.00076 -3.13150 D33 -3.12925 0.00000 0.00000 -0.00111 -0.00111 -3.13036 D34 0.00729 0.00002 0.00000 -0.00059 -0.00059 0.00670 D35 -0.72238 -0.00074 0.00000 -0.00346 -0.00350 -0.72589 D36 -2.90265 -0.00032 0.00000 0.00297 0.00303 -2.89962 D37 1.81610 -0.00046 0.00000 -0.00426 -0.00437 1.81173 D38 2.36808 -0.00027 0.00000 0.00608 0.00619 2.37427 Item Value Threshold Converged? Maximum Force 0.002253 0.000450 NO RMS Force 0.000485 0.000300 NO Maximum Displacement 0.168164 0.001800 NO RMS Displacement 0.028109 0.001200 NO Predicted change in Energy=-6.256177D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.999544 0.261993 -0.602217 2 6 0 -2.120803 1.190493 -0.158292 3 6 0 -0.881920 0.814770 0.517176 4 6 0 -0.587461 -0.608117 0.669751 5 6 0 -1.568381 -1.560594 0.152815 6 6 0 -2.712992 -1.149270 -0.441041 7 1 0 -0.066636 2.802459 0.543131 8 1 0 -3.930492 0.539320 -1.091727 9 1 0 -2.313443 2.256830 -0.279663 10 6 0 0.038898 1.769523 0.852751 11 6 0 0.623420 -1.047112 1.142148 12 1 0 -1.338766 -2.619262 0.269518 13 1 0 -3.447742 -1.860908 -0.817664 14 1 0 0.869566 -2.100714 1.172877 15 16 0 1.902950 -0.217814 -0.641867 16 8 0 1.568593 1.176689 -0.436067 17 8 0 1.626133 -1.103382 -1.721360 18 1 0 0.855805 1.608531 1.546740 19 1 0 1.248592 -0.455699 1.799700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353280 0.000000 3 C 2.458238 1.460225 0.000000 4 C 2.862365 2.504354 1.461024 0.000000 5 C 2.437236 2.823196 2.499268 1.461724 0.000000 6 C 1.449052 2.430046 2.851045 2.458575 1.353509 7 H 4.045706 2.703707 2.148550 3.452437 4.630746 8 H 1.087748 2.137826 3.458068 3.949085 3.396776 9 H 2.134046 1.090375 2.182602 3.476827 3.913423 10 C 3.690759 2.453934 1.368235 2.465559 3.763366 11 C 4.228762 3.772105 2.474518 1.371899 2.458949 12 H 3.437984 3.912650 3.473128 2.183884 1.089551 13 H 2.180368 3.392135 3.940113 3.458771 2.136356 14 H 4.868609 4.641806 3.463769 2.145673 2.697377 15 S 4.926077 4.290427 3.188277 2.841623 3.805879 16 O 4.661775 3.699864 2.654180 3.009474 4.204771 17 O 4.951122 4.663108 3.870489 3.295861 3.731822 18 H 4.614639 3.455733 2.170195 2.786693 4.226471 19 H 4.932641 4.230426 2.792497 2.161274 3.445048 6 7 8 9 10 6 C 0.000000 7 H 4.856743 0.000000 8 H 2.181062 4.766963 0.000000 9 H 3.433249 2.454148 2.494822 0.000000 10 C 4.214990 1.083494 4.588076 2.655812 0.000000 11 C 3.694397 3.956539 5.314609 4.643570 2.891167 12 H 2.134073 5.575683 4.306584 5.002786 4.636761 13 H 1.090014 5.918668 2.463585 4.304863 5.303486 14 H 4.042858 5.031319 5.927796 5.588346 3.971300 15 S 4.713264 3.795464 5.899548 4.902349 3.107745 16 O 4.872584 2.505181 5.574591 4.032539 2.086257 17 O 4.524304 4.821720 5.828464 5.374921 4.171204 18 H 4.928798 1.812069 5.568964 3.714859 1.083918 19 H 4.603924 3.731540 6.014426 4.936564 2.704013 11 12 13 14 15 11 C 0.000000 12 H 2.661449 0.000000 13 H 4.591022 2.490952 0.000000 14 H 1.082409 2.441655 4.760137 0.000000 15 S 2.346836 4.135976 5.600050 2.811848 0.000000 16 O 2.886071 4.833201 5.876753 3.717353 1.448720 17 O 3.034515 3.879706 5.209100 3.153359 1.423434 18 H 2.696320 4.931701 6.012315 3.728065 3.036783 19 H 1.083044 3.703631 5.557046 1.800734 2.538902 16 17 18 19 16 O 0.000000 17 O 2.618018 0.000000 18 H 2.150831 4.316058 0.000000 19 H 2.786709 3.599986 2.116440 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 -2.795433 0.156346 -0.768647 2 6 0 -1.951712 1.175291 -0.483600 3 6 0 -0.776925 0.986086 0.362766 4 6 0 -0.505352 -0.356865 0.870036 5 6 0 -1.444843 -1.417691 0.511366 6 6 0 -2.532396 -1.173395 -0.256447 7 1 0 0.045618 2.935350 -0.011479 8 1 0 -3.679780 0.297903 -1.385970 9 1 0 -2.126707 2.180461 -0.868213 10 6 0 0.118070 2.005669 0.540248 11 6 0 0.658354 -0.655676 1.532310 12 1 0 -1.232565 -2.415991 0.892755 13 1 0 -3.236999 -1.963755 -0.515281 14 1 0 0.894425 -1.669025 1.830645 15 16 0 2.089679 -0.251127 -0.282983 16 8 0 1.747793 1.147900 -0.439909 17 8 0 1.899854 -1.369333 -1.143068 18 1 0 0.872179 2.023645 1.318627 19 1 0 1.229209 0.082331 2.082269 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6679491 0.7992333 0.6788863 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 340.5865415736 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: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\xylylene diels Alder endo TS PM6 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999941 -0.010247 0.003436 -0.000649 Ang= -1.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.530401357497E-02 A.U. after 16 cycles NFock= 15 Conv=0.39D-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 -0.000060841 -0.000284649 -0.000041794 2 6 0.000220976 0.000016267 0.000165831 3 6 -0.000514137 -0.000824147 -0.000841258 4 6 -0.000647437 0.000567187 -0.000638618 5 6 0.000312656 0.000147173 0.000107521 6 6 -0.000195755 0.000257755 -0.000055727 7 1 0.000072726 0.000188372 0.000299133 8 1 -0.000000636 -0.000005928 -0.000014623 9 1 0.000018353 0.000009084 -0.000017851 10 6 -0.000387771 0.000364812 0.000493476 11 6 0.001648753 0.000263604 0.000410602 12 1 0.000042421 -0.000016978 -0.000001457 13 1 -0.000014640 -0.000003591 -0.000007405 14 1 -0.000098911 -0.000057711 0.000118535 15 16 -0.000661810 -0.001379292 0.000666926 16 8 0.000496714 0.001115907 -0.000372083 17 8 -0.000159100 -0.000281425 -0.000906750 18 1 0.000092476 -0.000087180 0.000258014 19 1 -0.000164036 0.000010742 0.000377527 ------------------------------------------------------------------- Cartesian Forces: Max 0.001648753 RMS 0.000467181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003221974 RMS 0.000746403 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 --- -0.06081 0.00643 0.00855 0.00925 0.01080 Eigenvalues --- 0.01449 0.01673 0.02053 0.02276 0.02328 Eigenvalues --- 0.02690 0.02765 0.03037 0.03206 0.03272 Eigenvalues --- 0.03945 0.06335 0.07602 0.08153 0.09121 Eigenvalues --- 0.10081 0.10358 0.10848 0.10939 0.11153 Eigenvalues --- 0.11305 0.13634 0.14830 0.14989 0.16410 Eigenvalues --- 0.18582 0.24426 0.26045 0.26254 0.26467 Eigenvalues --- 0.27052 0.27259 0.27445 0.27973 0.28049 Eigenvalues --- 0.31345 0.40360 0.42200 0.42960 0.46024 Eigenvalues --- 0.49489 0.63981 0.64576 0.68033 0.70965 Eigenvalues --- 0.87511 Eigenvectors required to have negative eigenvalues: R14 D22 D28 D19 D30 1 0.73483 0.27142 -0.25515 0.22063 -0.21859 R20 R18 D38 R9 A27 1 0.18701 -0.16047 -0.14545 -0.13969 0.11522 RFO step: Lambda0=4.980224302D-05 Lambda=-2.46824849D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02098528 RMS(Int)= 0.00023516 Iteration 2 RMS(Cart)= 0.00035383 RMS(Int)= 0.00001267 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00001267 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55733 0.00020 0.00000 0.00049 0.00049 2.55782 R2 2.73831 0.00005 0.00000 -0.00060 -0.00060 2.73771 R3 2.05555 0.00001 0.00000 0.00012 0.00012 2.05567 R4 2.75943 -0.00037 0.00000 -0.00111 -0.00111 2.75831 R5 2.06051 0.00001 0.00000 -0.00002 -0.00002 2.06049 R6 2.76094 -0.00098 0.00000 -0.00085 -0.00085 2.76009 R7 2.58559 -0.00032 0.00000 0.00013 0.00013 2.58572 R8 2.76226 -0.00030 0.00000 -0.00188 -0.00188 2.76038 R9 2.59251 0.00147 0.00000 0.00385 0.00385 2.59636 R10 2.55776 0.00040 0.00000 0.00084 0.00084 2.55861 R11 2.05895 0.00003 0.00000 0.00010 0.00010 2.05905 R12 2.05983 0.00001 0.00000 0.00017 0.00017 2.06000 R13 2.04751 0.00009 0.00000 -0.00045 -0.00045 2.04706 R14 3.94245 -0.00072 0.00000 0.02931 0.02931 3.97177 R15 2.04831 -0.00021 0.00000 0.00118 0.00120 2.04951 R16 2.04546 0.00004 0.00000 0.00046 0.00046 2.04592 R17 2.04666 0.00014 0.00000 0.00106 0.00106 2.04772 R18 2.73768 0.00144 0.00000 0.00494 0.00494 2.74263 R19 2.68990 0.00089 0.00000 0.00395 0.00395 2.69385 R20 4.06448 0.00122 0.00000 0.01752 0.01750 4.08198 A1 2.09824 -0.00009 0.00000 0.00008 0.00008 2.09831 A2 2.12755 0.00005 0.00000 -0.00018 -0.00018 2.12737 A3 2.05738 0.00004 0.00000 0.00011 0.00011 2.05748 A4 2.12482 -0.00051 0.00000 -0.00111 -0.00111 2.12372 A5 2.11735 0.00027 0.00000 0.00070 0.00070 2.11806 A6 2.04094 0.00024 0.00000 0.00042 0.00042 2.04136 A7 2.05996 0.00083 0.00000 0.00109 0.00109 2.06105 A8 2.10005 0.00202 0.00000 0.00381 0.00380 2.10385 A9 2.11570 -0.00286 0.00000 -0.00420 -0.00421 2.11149 A10 2.05152 -0.00014 0.00000 0.00027 0.00027 2.05179 A11 2.12408 -0.00084 0.00000 -0.00173 -0.00173 2.12236 A12 2.10084 0.00100 0.00000 0.00155 0.00155 2.10239 A13 2.12309 -0.00019 0.00000 -0.00071 -0.00071 2.12238 A14 2.04187 0.00006 0.00000 0.00072 0.00072 2.04258 A15 2.11822 0.00013 0.00000 -0.00001 -0.00001 2.11822 A16 2.10831 0.00009 0.00000 0.00038 0.00038 2.10869 A17 2.05343 -0.00006 0.00000 0.00005 0.00005 2.05348 A18 2.12144 -0.00004 0.00000 -0.00044 -0.00044 2.12100 A19 2.12893 0.00127 0.00000 0.00491 0.00492 2.13384 A20 1.71495 -0.00322 0.00000 -0.01075 -0.01075 1.70420 A21 2.16591 -0.00052 0.00000 -0.00212 -0.00214 2.16377 A22 1.73735 0.00134 0.00000 0.00913 0.00914 1.74649 A23 1.98009 -0.00061 0.00000 -0.00198 -0.00199 1.97810 A24 2.11995 -0.00005 0.00000 -0.00155 -0.00157 2.11838 A25 2.14577 -0.00017 0.00000 -0.00207 -0.00209 2.14367 A26 1.96387 0.00007 0.00000 -0.00033 -0.00036 1.96351 A27 2.29388 -0.00082 0.00000 -0.01336 -0.01336 2.28053 A28 2.13000 -0.00154 0.00000 -0.01099 -0.01099 2.11900 A29 1.98309 -0.00046 0.00000 0.00141 0.00143 1.98452 D1 -0.02396 -0.00004 0.00000 0.00087 0.00087 -0.02309 D2 3.13024 -0.00015 0.00000 -0.00045 -0.00044 3.12980 D3 3.12450 0.00004 0.00000 0.00122 0.00122 3.12572 D4 -0.00448 -0.00007 0.00000 -0.00009 -0.00009 -0.00457 D5 0.00007 0.00005 0.00000 -0.00076 -0.00076 -0.00068 D6 -3.13716 0.00004 0.00000 -0.00026 -0.00026 -3.13742 D7 3.13507 -0.00002 0.00000 -0.00110 -0.00109 3.13398 D8 -0.00216 -0.00004 0.00000 -0.00060 -0.00060 -0.00276 D9 0.03227 -0.00002 0.00000 -0.00023 -0.00023 0.03204 D10 3.04436 -0.00039 0.00000 0.00547 0.00549 3.04985 D11 -3.12141 0.00009 0.00000 0.00103 0.00103 -3.12038 D12 -0.10932 -0.00029 0.00000 0.00673 0.00675 -0.10257 D13 -0.01716 0.00009 0.00000 -0.00050 -0.00050 -0.01766 D14 3.00029 0.00035 0.00000 0.00045 0.00044 3.00073 D15 -3.02803 0.00008 0.00000 -0.00688 -0.00687 -3.03490 D16 -0.01058 0.00034 0.00000 -0.00594 -0.00593 -0.01651 D17 -0.11314 -0.00019 0.00000 0.00377 0.00377 -0.10937 D18 -1.97620 -0.00003 0.00000 -0.00161 -0.00160 -1.97780 D19 2.88160 0.00094 0.00000 0.01079 0.01079 2.89238 D20 2.89476 -0.00029 0.00000 0.01008 0.01008 2.90483 D21 1.03169 -0.00013 0.00000 0.00470 0.00471 1.03640 D22 -0.39370 0.00085 0.00000 0.01710 0.01709 -0.37660 D23 -0.00540 -0.00010 0.00000 0.00058 0.00058 -0.00481 D24 3.13945 -0.00002 0.00000 -0.00035 -0.00035 3.13910 D25 -3.02458 -0.00022 0.00000 -0.00011 -0.00010 -3.02468 D26 0.12026 -0.00014 0.00000 -0.00104 -0.00104 0.11923 D27 -3.04740 -0.00023 0.00000 -0.01212 -0.01211 -3.05951 D28 0.46611 0.00024 0.00000 0.00117 0.00117 0.46727 D29 -0.03340 -0.00005 0.00000 -0.01125 -0.01124 -0.04464 D30 -2.80308 0.00042 0.00000 0.00204 0.00204 -2.80104 D31 0.01463 0.00003 0.00000 0.00002 0.00002 0.01465 D32 -3.13150 0.00004 0.00000 -0.00049 -0.00049 -3.13199 D33 -3.13036 -0.00006 0.00000 0.00099 0.00099 -3.12937 D34 0.00670 -0.00005 0.00000 0.00048 0.00048 0.00718 D35 -0.72589 0.00179 0.00000 0.02212 0.02210 -0.70379 D36 -2.89962 0.00103 0.00000 0.01754 0.01756 -2.88206 D37 1.81173 0.00023 0.00000 -0.01426 -0.01420 1.79753 D38 2.37427 0.00014 0.00000 -0.01480 -0.01487 2.35940 Item Value Threshold Converged? Maximum Force 0.003222 0.000450 NO RMS Force 0.000746 0.000300 NO Maximum Displacement 0.135188 0.001800 NO RMS Displacement 0.021080 0.001200 NO Predicted change in Energy=-9.888871D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.990783 0.259307 -0.610548 2 6 0 -2.116257 1.190644 -0.163461 3 6 0 -0.879952 0.817286 0.516755 4 6 0 -0.582428 -0.604273 0.671457 5 6 0 -1.558148 -1.559356 0.152299 6 6 0 -2.701628 -1.150779 -0.446627 7 1 0 -0.064006 2.807225 0.565725 8 1 0 -3.919997 0.534000 -1.104955 9 1 0 -2.310131 2.256512 -0.286876 10 6 0 0.037952 1.770812 0.863881 11 6 0 0.630036 -1.038113 1.150422 12 1 0 -1.326444 -2.617497 0.270143 13 1 0 -3.433046 -1.864681 -0.825706 14 1 0 0.874810 -2.091866 1.193187 15 16 0 1.871315 -0.239408 -0.653038 16 8 0 1.575483 1.164556 -0.434535 17 8 0 1.554594 -1.096057 -1.747552 18 1 0 0.856362 1.601098 1.555013 19 1 0 1.248045 -0.441676 1.811123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353540 0.000000 3 C 2.457185 1.459637 0.000000 4 C 2.861726 2.504285 1.460577 0.000000 5 C 2.437604 2.823772 2.498241 1.460731 0.000000 6 C 1.448732 2.430042 2.849543 2.457598 1.353956 7 H 4.054815 2.712338 2.151284 3.452284 4.633617 8 H 1.087812 2.138006 3.457177 3.948503 3.397229 9 H 2.134684 1.090364 2.182340 3.476701 3.913975 10 C 3.692130 2.456144 1.368304 2.462302 3.760838 11 C 4.230206 3.773032 2.474693 1.373934 2.460913 12 H 3.438262 3.913279 3.472450 2.183502 1.089604 13 H 2.180187 3.392272 3.938711 3.457766 2.136577 14 H 4.870758 4.643474 3.464090 2.146783 2.699314 15 S 4.887792 4.264442 3.170881 2.812165 3.761920 16 O 4.658458 3.701770 2.656069 3.001425 4.193293 17 O 4.877524 4.605811 3.836011 3.265015 3.676036 18 H 4.614171 3.458047 2.169591 2.777490 4.217337 19 H 4.931889 4.228708 2.790832 2.162385 3.446102 6 7 8 9 10 6 C 0.000000 7 H 4.862891 0.000000 8 H 2.180895 4.777802 0.000000 9 H 3.433427 2.464810 2.495590 0.000000 10 C 4.214075 1.083257 4.590358 2.659632 0.000000 11 C 3.696383 3.950974 5.316114 4.643809 2.884914 12 H 2.134515 5.577520 4.306896 5.003386 4.633720 13 H 1.090105 5.925641 2.463488 4.305288 5.302768 14 H 4.045435 5.027543 5.930161 5.589529 3.965987 15 S 4.667442 3.809571 5.860178 4.883460 3.115004 16 O 4.863600 2.527213 5.572016 4.038833 2.101768 17 O 4.450936 4.817337 5.748145 5.320658 4.163980 18 H 4.923280 1.811218 5.570254 3.721398 1.084555 19 H 4.604366 3.718582 6.013661 4.933805 2.693825 11 12 13 14 15 11 C 0.000000 12 H 2.664050 0.000000 13 H 4.593140 2.491062 0.000000 14 H 1.082654 2.444139 4.762895 0.000000 15 S 2.330487 4.090628 5.550457 2.798780 0.000000 16 O 2.873622 4.818887 5.866400 3.707385 1.451335 17 O 3.042436 3.832265 5.130024 3.178316 1.425524 18 H 2.679618 4.920577 6.006536 3.710693 3.048456 19 H 1.083604 3.706321 5.557916 1.801188 2.549798 16 17 18 19 16 O 0.000000 17 O 2.614349 0.000000 18 H 2.160093 4.320776 0.000000 19 H 2.780318 3.631302 2.095694 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 -2.780042 0.144076 -0.768602 2 6 0 -1.940343 1.170787 -0.498710 3 6 0 -0.766824 0.998001 0.351900 4 6 0 -0.491195 -0.335207 0.880928 5 6 0 -1.425896 -1.404447 0.539174 6 6 0 -2.513453 -1.175850 -0.234233 7 1 0 0.053492 2.949380 -0.031799 8 1 0 -3.663497 0.272413 -1.390190 9 1 0 -2.117287 2.169003 -0.900142 10 6 0 0.124516 2.021903 0.523347 11 6 0 0.674910 -0.617159 1.550551 12 1 0 -1.210749 -2.395995 0.936390 13 1 0 -3.214948 -1.972871 -0.481193 14 1 0 0.909332 -1.623003 1.875303 15 16 0 2.065940 -0.275118 -0.287713 16 8 0 1.760954 1.134251 -0.452141 17 8 0 1.836218 -1.382626 -1.155339 18 1 0 0.881833 2.042629 1.299429 19 1 0 1.239374 0.134708 2.089323 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6565789 0.8094344 0.6879229 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 340.9719611713 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: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\xylylene diels Alder endo TS PM6 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.007082 -0.002617 0.001782 Ang= 0.89 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) = -0.540377814428E-02 A.U. after 15 cycles NFock= 14 Conv=0.61D-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 -0.000000456 0.000003319 0.000010322 2 6 -0.000000847 -0.000001292 -0.000012036 3 6 0.000102021 -0.000045090 -0.000032571 4 6 -0.000045069 -0.000023605 0.000113184 5 6 -0.000007380 -0.000005462 0.000002677 6 6 0.000003990 -0.000004899 0.000005902 7 1 -0.000087415 -0.000015263 0.000013450 8 1 0.000004346 0.000000243 -0.000008493 9 1 0.000006268 -0.000000203 -0.000008664 10 6 -0.000138388 0.000151785 0.000117216 11 6 -0.000081443 -0.000086437 -0.000226260 12 1 0.000000260 0.000002183 -0.000013526 13 1 0.000000949 -0.000000670 -0.000000194 14 1 -0.000017115 0.000003538 0.000051764 15 16 0.000260913 0.000080543 -0.000023179 16 8 0.000139662 -0.000114673 -0.000100538 17 8 -0.000187710 0.000029094 0.000185843 18 1 0.000010074 0.000013373 -0.000001746 19 1 0.000037338 0.000013516 -0.000073151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260913 RMS 0.000079216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000410926 RMS 0.000107743 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 --- -0.04527 0.00546 0.00780 0.00861 0.01073 Eigenvalues --- 0.01445 0.01669 0.01962 0.02269 0.02311 Eigenvalues --- 0.02618 0.02763 0.03017 0.03139 0.03245 Eigenvalues --- 0.03862 0.06359 0.07640 0.08173 0.09101 Eigenvalues --- 0.10086 0.10355 0.10850 0.10939 0.11153 Eigenvalues --- 0.11309 0.13801 0.14830 0.14989 0.16428 Eigenvalues --- 0.19091 0.24546 0.26213 0.26287 0.26472 Eigenvalues --- 0.27135 0.27362 0.27463 0.28044 0.28671 Eigenvalues --- 0.31400 0.40375 0.42331 0.43194 0.46212 Eigenvalues --- 0.49495 0.63983 0.64598 0.68237 0.70974 Eigenvalues --- 0.87720 Eigenvectors required to have negative eigenvalues: R14 D22 D28 D19 R20 1 0.75383 0.28508 -0.24359 0.23180 0.21342 D30 R18 R9 D38 D20 1 -0.20734 -0.14422 -0.12475 -0.11647 0.10996 RFO step: Lambda0=1.236607585D-06 Lambda=-5.24572996D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00327675 RMS(Int)= 0.00000591 Iteration 2 RMS(Cart)= 0.00000691 RMS(Int)= 0.00000086 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55782 -0.00001 0.00000 0.00017 0.00017 2.55799 R2 2.73771 -0.00004 0.00000 -0.00028 -0.00028 2.73743 R3 2.05567 0.00000 0.00000 -0.00001 -0.00001 2.05566 R4 2.75831 0.00003 0.00000 -0.00019 -0.00019 2.75813 R5 2.06049 0.00000 0.00000 0.00001 0.00001 2.06050 R6 2.76009 0.00010 0.00000 -0.00071 -0.00071 2.75938 R7 2.58572 0.00015 0.00000 0.00066 0.00066 2.58638 R8 2.76038 0.00001 0.00000 -0.00033 -0.00033 2.76005 R9 2.59636 -0.00012 0.00000 0.00072 0.00072 2.59707 R10 2.55861 -0.00004 0.00000 0.00018 0.00018 2.55879 R11 2.05905 0.00000 0.00000 -0.00003 -0.00003 2.05903 R12 2.06000 0.00000 0.00000 0.00001 0.00001 2.06001 R13 2.04706 -0.00001 0.00000 0.00003 0.00003 2.04709 R14 3.97177 0.00017 0.00000 -0.00382 -0.00382 3.96795 R15 2.04951 0.00007 0.00000 0.00009 0.00009 2.04960 R16 2.04592 -0.00001 0.00000 0.00007 0.00007 2.04599 R17 2.04772 -0.00002 0.00000 0.00020 0.00020 2.04791 R18 2.74263 -0.00012 0.00000 0.00100 0.00100 2.74363 R19 2.69385 -0.00012 0.00000 0.00043 0.00043 2.69428 R20 4.08198 -0.00009 0.00000 -0.00044 -0.00044 4.08154 A1 2.09831 0.00001 0.00000 -0.00007 -0.00007 2.09824 A2 2.12737 0.00000 0.00000 -0.00007 -0.00007 2.12730 A3 2.05748 0.00000 0.00000 0.00014 0.00014 2.05762 A4 2.12372 0.00008 0.00000 -0.00001 -0.00001 2.12370 A5 2.11806 -0.00004 0.00000 -0.00012 -0.00012 2.11793 A6 2.04136 -0.00004 0.00000 0.00014 0.00014 2.04150 A7 2.06105 -0.00013 0.00000 -0.00004 -0.00004 2.06101 A8 2.10385 -0.00028 0.00000 -0.00052 -0.00052 2.10333 A9 2.11149 0.00041 0.00000 0.00059 0.00059 2.11208 A10 2.05179 0.00003 0.00000 0.00023 0.00023 2.05202 A11 2.12236 0.00013 0.00000 -0.00039 -0.00039 2.12196 A12 2.10239 -0.00017 0.00000 0.00000 0.00000 2.10238 A13 2.12238 0.00003 0.00000 -0.00009 -0.00009 2.12229 A14 2.04258 -0.00001 0.00000 0.00017 0.00017 2.04275 A15 2.11822 -0.00002 0.00000 -0.00008 -0.00008 2.11814 A16 2.10869 -0.00002 0.00000 -0.00007 -0.00007 2.10862 A17 2.05348 0.00001 0.00000 0.00014 0.00014 2.05362 A18 2.12100 0.00001 0.00000 -0.00007 -0.00007 2.12093 A19 2.13384 -0.00020 0.00000 -0.00088 -0.00089 2.13296 A20 1.70420 0.00003 0.00000 0.00005 0.00005 1.70425 A21 2.16377 0.00019 0.00000 0.00005 0.00005 2.16382 A22 1.74649 0.00017 0.00000 0.00051 0.00051 1.74700 A23 1.97810 0.00001 0.00000 0.00060 0.00060 1.97870 A24 2.11838 0.00000 0.00000 -0.00055 -0.00055 2.11783 A25 2.14367 0.00002 0.00000 -0.00058 -0.00059 2.14309 A26 1.96351 -0.00001 0.00000 -0.00054 -0.00055 1.96296 A27 2.28053 -0.00006 0.00000 -0.00211 -0.00211 2.27842 A28 2.11900 -0.00021 0.00000 0.00036 0.00036 2.11937 A29 1.98452 -0.00022 0.00000 0.00200 0.00200 1.98652 D1 -0.02309 0.00000 0.00000 -0.00045 -0.00045 -0.02354 D2 3.12980 0.00003 0.00000 -0.00063 -0.00063 3.12917 D3 3.12572 -0.00001 0.00000 0.00005 0.00005 3.12577 D4 -0.00457 0.00002 0.00000 -0.00013 -0.00013 -0.00471 D5 -0.00068 -0.00003 0.00000 -0.00107 -0.00107 -0.00175 D6 -3.13742 0.00000 0.00000 -0.00071 -0.00071 -3.13813 D7 3.13398 -0.00002 0.00000 -0.00155 -0.00155 3.13243 D8 -0.00276 0.00001 0.00000 -0.00120 -0.00120 -0.00395 D9 0.03204 0.00004 0.00000 0.00255 0.00255 0.03459 D10 3.04985 0.00008 0.00000 0.00288 0.00288 3.05273 D11 -3.12038 0.00001 0.00000 0.00273 0.00273 -3.11765 D12 -0.10257 0.00005 0.00000 0.00305 0.00305 -0.09952 D13 -0.01766 -0.00005 0.00000 -0.00312 -0.00312 -0.02078 D14 3.00073 -0.00014 0.00000 -0.00466 -0.00466 2.99608 D15 -3.03490 -0.00004 0.00000 -0.00336 -0.00336 -3.03826 D16 -0.01651 -0.00012 0.00000 -0.00490 -0.00490 -0.02141 D17 -0.10937 -0.00003 0.00000 0.00019 0.00019 -0.10918 D18 -1.97780 -0.00019 0.00000 -0.00017 -0.00017 -1.97798 D19 2.89238 -0.00006 0.00000 -0.00197 -0.00197 2.89041 D20 2.90483 -0.00003 0.00000 0.00048 0.00048 2.90531 D21 1.03640 -0.00019 0.00000 0.00012 0.00012 1.03651 D22 -0.37660 -0.00006 0.00000 -0.00168 -0.00168 -0.37829 D23 -0.00481 0.00003 0.00000 0.00175 0.00175 -0.00306 D24 3.13910 -0.00001 0.00000 0.00118 0.00118 3.14028 D25 -3.02468 0.00009 0.00000 0.00330 0.00330 -3.02138 D26 0.11923 0.00006 0.00000 0.00273 0.00273 0.12196 D27 -3.05951 -0.00001 0.00000 -0.00047 -0.00047 -3.05998 D28 0.46727 -0.00003 0.00000 0.00503 0.00503 0.47230 D29 -0.04464 -0.00008 0.00000 -0.00204 -0.00204 -0.04668 D30 -2.80104 -0.00011 0.00000 0.00346 0.00346 -2.79759 D31 0.01465 0.00001 0.00000 0.00036 0.00036 0.01501 D32 -3.13199 -0.00002 0.00000 0.00000 0.00000 -3.13199 D33 -3.12937 0.00005 0.00000 0.00096 0.00096 -3.12841 D34 0.00718 0.00002 0.00000 0.00060 0.00060 0.00778 D35 -0.70379 -0.00027 0.00000 0.00386 0.00386 -0.69993 D36 -2.88206 -0.00011 0.00000 0.00463 0.00463 -2.87743 D37 1.79753 -0.00022 0.00000 -0.00821 -0.00821 1.78932 D38 2.35940 -0.00027 0.00000 -0.00706 -0.00707 2.35234 Item Value Threshold Converged? Maximum Force 0.000411 0.000450 YES RMS Force 0.000108 0.000300 YES Maximum Displacement 0.014990 0.001800 NO RMS Displacement 0.003277 0.001200 NO Predicted change in Energy=-2.004570D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.989708 0.258802 -0.611757 2 6 0 -2.114294 1.190018 -0.165893 3 6 0 -0.879133 0.816520 0.516111 4 6 0 -0.582130 -0.604725 0.671144 5 6 0 -1.558796 -1.559780 0.154209 6 6 0 -2.702197 -1.151143 -0.445050 7 1 0 -0.064922 2.806942 0.566241 8 1 0 -3.918108 0.533713 -1.107564 9 1 0 -2.306717 2.255843 -0.291958 10 6 0 0.038005 1.770720 0.864790 11 6 0 0.632007 -1.038522 1.146989 12 1 0 -1.327902 -2.617939 0.273351 13 1 0 -3.434422 -1.865077 -0.822520 14 1 0 0.875932 -2.092489 1.190277 15 16 0 1.870794 -0.238517 -0.651832 16 8 0 1.576514 1.165767 -0.429799 17 8 0 1.546662 -1.091399 -1.747415 18 1 0 0.854461 1.601906 1.558520 19 1 0 1.249731 -0.442902 1.808863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353628 0.000000 3 C 2.457165 1.459538 0.000000 4 C 2.861459 2.503850 1.460200 0.000000 5 C 2.437510 2.823550 2.497943 1.460558 0.000000 6 C 1.448585 2.429937 2.849402 2.457467 1.354053 7 H 4.054020 2.711161 2.151100 3.452243 4.633541 8 H 1.087809 2.138043 3.457119 3.948240 3.397225 9 H 2.134695 1.090368 2.182343 3.476294 3.913749 10 C 3.692308 2.455996 1.368655 2.462682 3.761241 11 C 4.230019 3.772561 2.474416 1.374313 2.461085 12 H 3.438118 3.913041 3.472152 2.183448 1.089590 13 H 2.180150 3.392271 3.938578 3.457613 2.136627 14 H 4.870223 4.642791 3.463682 2.146831 2.699095 15 S 4.886043 4.261195 3.168485 2.810909 3.762649 16 O 4.658979 3.700311 2.654604 3.001076 4.195217 17 O 4.867383 4.594418 3.827295 3.258533 3.671434 18 H 4.614290 3.457855 2.169976 2.778570 4.218076 19 H 4.932002 4.228801 2.790953 2.162477 3.445740 6 7 8 9 10 6 C 0.000000 7 H 4.862548 0.000000 8 H 2.180850 4.776635 0.000000 9 H 3.433278 2.462897 2.495502 0.000000 10 C 4.214460 1.083274 4.590338 2.659161 0.000000 11 C 3.696510 3.951022 5.315871 4.643222 2.885188 12 H 2.134544 5.577656 4.306856 5.003140 4.634202 13 H 1.090109 5.925365 2.463615 4.305252 5.303186 14 H 4.045173 5.027828 5.929573 5.588763 3.966414 15 S 4.667750 3.808612 5.857937 4.878826 3.113887 16 O 4.865765 2.525840 5.572229 4.035685 2.099747 17 O 4.444381 4.811162 5.737082 5.307629 4.158291 18 H 4.923757 1.811627 5.570140 3.720880 1.084600 19 H 4.604288 3.719397 6.013809 4.934066 2.694378 11 12 13 14 15 11 C 0.000000 12 H 2.664403 0.000000 13 H 4.593256 2.491016 0.000000 14 H 1.082691 2.444122 4.762585 0.000000 15 S 2.326018 4.092587 5.551590 2.796485 0.000000 16 O 2.870060 4.821461 5.869389 3.705630 1.451865 17 O 3.035946 3.831049 5.124959 3.175232 1.425753 18 H 2.681549 4.921530 6.006982 3.712765 3.050533 19 H 1.083708 3.705776 5.557702 1.800975 2.546078 16 17 18 19 16 O 0.000000 17 O 2.613772 0.000000 18 H 2.159859 4.319982 0.000000 19 H 2.776006 3.627097 2.097654 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 -2.778704 0.148405 -0.767960 2 6 0 -1.935985 1.172988 -0.498957 3 6 0 -0.763540 0.997769 0.352466 4 6 0 -0.490552 -0.335927 0.880595 5 6 0 -1.428537 -1.402658 0.540744 6 6 0 -2.516050 -1.171566 -0.232154 7 1 0 0.058269 2.948651 -0.029530 8 1 0 -3.661383 0.278655 -1.390246 9 1 0 -2.109698 2.171122 -0.902014 10 6 0 0.128886 2.020955 0.525337 11 6 0 0.677377 -0.621181 1.546408 12 1 0 -1.215861 -2.394577 0.938328 13 1 0 -3.220086 -1.966779 -0.477734 14 1 0 0.909280 -1.627764 1.870803 15 16 0 2.065028 -0.278013 -0.288537 16 8 0 1.763766 1.133233 -0.448343 17 8 0 1.825477 -1.381214 -1.159361 18 1 0 0.884568 2.041256 1.303083 19 1 0 1.243160 0.128778 2.086661 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6576055 0.8103113 0.6886608 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 341.0463872057 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: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\xylylene diels Alder endo TS PM6 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000589 -0.000345 0.000860 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) = -0.540747706282E-02 A.U. after 14 cycles NFock= 13 Conv=0.60D-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 -0.000003389 -0.000024073 -0.000004084 2 6 0.000022437 0.000003377 0.000008776 3 6 -0.000036806 -0.000078866 -0.000009429 4 6 -0.000129819 0.000058137 -0.000049332 5 6 0.000030585 0.000006429 0.000016926 6 6 -0.000016529 0.000020598 -0.000008411 7 1 -0.000012826 0.000003115 -0.000004302 8 1 -0.000000851 -0.000000521 0.000000104 9 1 -0.000003510 0.000001041 0.000007265 10 6 0.000098464 0.000008296 -0.000049881 11 6 0.000115071 -0.000039510 -0.000095693 12 1 0.000000451 -0.000000069 0.000000197 13 1 -0.000000124 -0.000000124 -0.000001881 14 1 0.000000592 -0.000004505 0.000005205 15 16 0.000122020 -0.000061337 0.000078852 16 8 -0.000063879 0.000105428 0.000056179 17 8 -0.000121287 -0.000008598 0.000069575 18 1 -0.000013809 0.000008632 -0.000005532 19 1 0.000013209 0.000002549 -0.000014531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129819 RMS 0.000048417 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 0.000286527 RMS 0.000075690 Search for a saddle point. Step number 7 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 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04388 0.00651 0.00715 0.00877 0.01076 Eigenvalues --- 0.01445 0.01664 0.01896 0.02266 0.02305 Eigenvalues --- 0.02603 0.02764 0.02996 0.03102 0.03238 Eigenvalues --- 0.03693 0.06357 0.07619 0.08166 0.09059 Eigenvalues --- 0.10063 0.10347 0.10846 0.10939 0.11153 Eigenvalues --- 0.11308 0.13835 0.14830 0.14989 0.16425 Eigenvalues --- 0.19202 0.24557 0.26225 0.26305 0.26473 Eigenvalues --- 0.27145 0.27378 0.27473 0.28044 0.28921 Eigenvalues --- 0.31242 0.40371 0.42308 0.43298 0.46230 Eigenvalues --- 0.49473 0.63982 0.64532 0.68088 0.70951 Eigenvalues --- 0.87752 Eigenvectors required to have negative eigenvalues: R14 D28 D22 D19 D30 1 -0.73035 0.28402 -0.28124 -0.23726 0.23075 R20 R18 R9 A27 R6 1 -0.20514 0.15095 0.13012 -0.12286 -0.10164 RFO step: Lambda0=1.138899285D-06 Lambda=-2.62014441D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00182688 RMS(Int)= 0.00000469 Iteration 2 RMS(Cart)= 0.00000448 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55799 0.00001 0.00000 -0.00007 -0.00007 2.55792 R2 2.73743 -0.00003 0.00000 0.00008 0.00008 2.73751 R3 2.05566 0.00000 0.00000 0.00001 0.00001 2.05567 R4 2.75813 -0.00001 0.00000 0.00016 0.00016 2.75829 R5 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R6 2.75938 -0.00003 0.00000 0.00023 0.00023 2.75961 R7 2.58638 0.00008 0.00000 -0.00031 -0.00031 2.58607 R8 2.76005 -0.00002 0.00000 0.00005 0.00005 2.76010 R9 2.59707 0.00009 0.00000 -0.00012 -0.00012 2.59696 R10 2.55879 0.00001 0.00000 -0.00005 -0.00005 2.55874 R11 2.05903 0.00000 0.00000 0.00000 0.00000 2.05903 R12 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R13 2.04709 0.00001 0.00000 0.00001 0.00001 2.04710 R14 3.96795 -0.00013 0.00000 0.00520 0.00520 3.97315 R15 2.04960 0.00002 0.00000 -0.00011 -0.00011 2.04948 R16 2.04599 0.00000 0.00000 0.00000 0.00000 2.04599 R17 2.04791 0.00000 0.00000 0.00001 0.00001 2.04792 R18 2.74363 0.00005 0.00000 -0.00011 -0.00011 2.74352 R19 2.69428 -0.00002 0.00000 0.00015 0.00015 2.69444 R20 4.08154 -0.00007 0.00000 0.00128 0.00128 4.08282 A1 2.09824 0.00000 0.00000 0.00004 0.00004 2.09828 A2 2.12730 0.00000 0.00000 0.00001 0.00001 2.12730 A3 2.05762 0.00000 0.00000 -0.00005 -0.00005 2.05758 A4 2.12370 0.00001 0.00000 0.00003 0.00003 2.12373 A5 2.11793 -0.00001 0.00000 0.00002 0.00002 2.11795 A6 2.04150 -0.00001 0.00000 -0.00004 -0.00004 2.04145 A7 2.06101 -0.00003 0.00000 -0.00011 -0.00012 2.06090 A8 2.10333 -0.00003 0.00000 -0.00012 -0.00012 2.10321 A9 2.11208 0.00005 0.00000 0.00031 0.00031 2.11239 A10 2.05202 0.00002 0.00000 0.00002 0.00002 2.05204 A11 2.12196 0.00001 0.00000 0.00002 0.00002 2.12199 A12 2.10238 -0.00004 0.00000 -0.00005 -0.00005 2.10234 A13 2.12229 0.00000 0.00000 0.00001 0.00001 2.12230 A14 2.04275 0.00000 0.00000 -0.00002 -0.00002 2.04273 A15 2.11814 0.00000 0.00000 0.00002 0.00002 2.11815 A16 2.10862 -0.00001 0.00000 0.00001 0.00001 2.10863 A17 2.05362 0.00001 0.00000 -0.00003 -0.00003 2.05359 A18 2.12093 0.00001 0.00000 0.00002 0.00002 2.12095 A19 2.13296 -0.00006 0.00000 -0.00010 -0.00010 2.13286 A20 1.70425 -0.00023 0.00000 -0.00033 -0.00033 1.70392 A21 2.16382 0.00011 0.00000 0.00020 0.00020 2.16402 A22 1.74700 0.00022 0.00000 0.00110 0.00110 1.74810 A23 1.97870 -0.00004 0.00000 0.00002 0.00002 1.97872 A24 2.11783 0.00000 0.00000 0.00002 0.00002 2.11785 A25 2.14309 0.00001 0.00000 0.00013 0.00013 2.14322 A26 1.96296 0.00000 0.00000 -0.00003 -0.00003 1.96294 A27 2.27842 -0.00005 0.00000 -0.00100 -0.00100 2.27742 A28 2.11937 -0.00029 0.00000 -0.00073 -0.00073 2.11863 A29 1.98652 -0.00024 0.00000 0.00070 0.00070 1.98722 D1 -0.02354 -0.00001 0.00000 0.00014 0.00014 -0.02340 D2 3.12917 0.00001 0.00000 0.00006 0.00006 3.12923 D3 3.12577 -0.00001 0.00000 0.00020 0.00020 3.12597 D4 -0.00471 0.00001 0.00000 0.00013 0.00013 -0.00458 D5 -0.00175 -0.00001 0.00000 -0.00036 -0.00036 -0.00211 D6 -3.13813 0.00000 0.00000 -0.00036 -0.00036 -3.13849 D7 3.13243 -0.00001 0.00000 -0.00042 -0.00042 3.13201 D8 -0.00395 0.00001 0.00000 -0.00042 -0.00042 -0.00438 D9 0.03459 0.00004 0.00000 0.00050 0.00050 0.03509 D10 3.05273 0.00001 0.00000 0.00121 0.00121 3.05393 D11 -3.11765 0.00002 0.00000 0.00057 0.00057 -3.11708 D12 -0.09952 -0.00001 0.00000 0.00128 0.00128 -0.09824 D13 -0.02078 -0.00004 0.00000 -0.00091 -0.00091 -0.02168 D14 2.99608 -0.00010 0.00000 -0.00089 -0.00089 2.99519 D15 -3.03826 -0.00001 0.00000 -0.00158 -0.00158 -3.03985 D16 -0.02141 -0.00006 0.00000 -0.00156 -0.00156 -0.02297 D17 -0.10918 -0.00008 0.00000 0.00049 0.00049 -0.10868 D18 -1.97798 -0.00017 0.00000 -0.00059 -0.00059 -1.97856 D19 2.89041 -0.00004 0.00000 0.00162 0.00162 2.89203 D20 2.90531 -0.00011 0.00000 0.00119 0.00119 2.90650 D21 1.03651 -0.00021 0.00000 0.00011 0.00011 1.03662 D22 -0.37829 -0.00008 0.00000 0.00231 0.00231 -0.37598 D23 -0.00306 0.00002 0.00000 0.00072 0.00072 -0.00234 D24 3.14028 0.00000 0.00000 0.00060 0.00060 3.14088 D25 -3.02138 0.00007 0.00000 0.00070 0.00070 -3.02068 D26 0.12196 0.00005 0.00000 0.00057 0.00057 0.12253 D27 -3.05998 0.00002 0.00000 -0.00015 -0.00015 -3.06013 D28 0.47230 0.00001 0.00000 -0.00053 -0.00053 0.47177 D29 -0.04668 -0.00003 0.00000 -0.00013 -0.00013 -0.04681 D30 -2.79759 -0.00004 0.00000 -0.00051 -0.00051 -2.79809 D31 0.01501 0.00001 0.00000 -0.00009 -0.00009 0.01492 D32 -3.13199 -0.00001 0.00000 -0.00009 -0.00009 -3.13208 D33 -3.12841 0.00003 0.00000 0.00004 0.00004 -3.12837 D34 0.00778 0.00001 0.00000 0.00004 0.00004 0.00782 D35 -0.69993 -0.00013 0.00000 0.00234 0.00234 -0.69759 D36 -2.87743 -0.00006 0.00000 0.00224 0.00224 -2.87519 D37 1.78932 -0.00012 0.00000 -0.00790 -0.00789 1.78143 D38 2.35234 -0.00016 0.00000 -0.00795 -0.00795 2.34438 Item Value Threshold Converged? Maximum Force 0.000287 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.013570 0.001800 NO RMS Displacement 0.001826 0.001200 NO Predicted change in Energy=-7.406357D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.989037 0.258589 -0.612547 2 6 0 -2.113768 1.189888 -0.166679 3 6 0 -0.878839 0.816579 0.516031 4 6 0 -0.581772 -0.604772 0.671115 5 6 0 -1.558614 -1.559912 0.154599 6 6 0 -2.701813 -1.151367 -0.445052 7 1 0 -0.066348 2.807431 0.568165 8 1 0 -3.917128 0.533368 -1.109020 9 1 0 -2.306013 2.255684 -0.293283 10 6 0 0.037343 1.771037 0.865871 11 6 0 0.632445 -1.038545 1.146595 12 1 0 -1.327914 -2.618052 0.274304 13 1 0 -3.434130 -1.865336 -0.822283 14 1 0 0.876319 -2.092520 1.190033 15 16 0 1.871361 -0.238721 -0.652406 16 8 0 1.579210 1.165736 -0.429027 17 8 0 1.539481 -1.090706 -1.746472 18 1 0 0.854281 1.602143 1.558920 19 1 0 1.250713 -0.442789 1.807846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353593 0.000000 3 C 2.457230 1.459625 0.000000 4 C 2.861487 2.503941 1.460321 0.000000 5 C 2.437533 2.823618 2.498086 1.460583 0.000000 6 C 1.448629 2.429972 2.849513 2.457473 1.354029 7 H 4.053738 2.710788 2.150896 3.452447 4.633744 8 H 1.087815 2.138020 3.457195 3.948272 3.397226 9 H 2.134675 1.090370 2.182393 3.476389 3.913818 10 C 3.692181 2.455845 1.368491 2.462864 3.761411 11 C 4.229925 3.772571 2.474484 1.374249 2.461020 12 H 3.438153 3.913112 3.472289 2.183457 1.089593 13 H 2.180173 3.392281 3.938688 3.457630 2.136619 14 H 4.870112 4.642790 3.463772 2.146788 2.699017 15 S 4.885937 4.261234 3.168991 2.811327 3.763181 16 O 4.661060 3.702364 2.656511 3.002474 4.197108 17 O 4.859409 4.587274 3.821639 3.252779 3.665026 18 H 4.614271 3.457884 2.169892 2.778654 4.218148 19 H 4.932111 4.228962 2.791019 2.162498 3.445796 6 7 8 9 10 6 C 0.000000 7 H 4.862547 0.000000 8 H 2.180866 4.776277 0.000000 9 H 3.433320 2.462238 2.495494 0.000000 10 C 4.214492 1.083279 4.590192 2.658917 0.000000 11 C 3.696396 3.951509 5.315762 4.643245 2.885602 12 H 2.134535 5.577972 4.306863 5.003212 4.634435 13 H 1.090111 5.925374 2.463593 4.305264 5.303225 14 H 4.045034 5.028405 5.929424 5.588769 3.966867 15 S 4.667959 3.810978 5.857579 4.878676 3.115752 16 O 4.867893 2.529311 5.574228 4.037496 2.102499 17 O 4.436885 4.809543 5.728747 5.300746 4.155758 18 H 4.923772 1.811593 5.570146 3.720917 1.084541 19 H 4.604357 3.719595 6.013948 4.934248 2.694552 11 12 13 14 15 11 C 0.000000 12 H 2.664347 0.000000 13 H 4.593157 2.491029 0.000000 14 H 1.082694 2.444052 4.762457 0.000000 15 S 2.326163 4.093333 5.551844 2.796652 0.000000 16 O 2.870157 4.823184 5.871595 3.705623 1.451809 17 O 3.032370 3.826000 5.117712 3.172771 1.425834 18 H 2.681876 4.921612 6.006996 3.713099 3.051753 19 H 1.083713 3.705785 5.557785 1.800965 2.545523 16 17 18 19 16 O 0.000000 17 O 2.613191 0.000000 18 H 2.160534 4.318165 0.000000 19 H 2.774682 3.624411 2.097825 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 -2.777986 0.149792 -0.767727 2 6 0 -1.934625 1.173921 -0.499184 3 6 0 -0.762309 0.998387 0.352501 4 6 0 -0.490000 -0.335502 0.880824 5 6 0 -1.429032 -1.401625 0.541852 6 6 0 -2.516407 -1.170095 -0.231067 7 1 0 0.058830 2.949546 -0.028372 8 1 0 -3.660417 0.280259 -1.390331 9 1 0 -2.107568 2.171950 -0.902835 10 6 0 0.129823 2.021520 0.525903 11 6 0 0.678061 -0.621517 1.545948 12 1 0 -1.217142 -2.393473 0.940041 13 1 0 -3.221175 -1.964841 -0.476064 14 1 0 0.909320 -1.628179 1.870564 15 16 0 2.065489 -0.279792 -0.289617 16 8 0 1.767151 1.132166 -0.448113 17 8 0 1.817066 -1.381814 -1.159580 18 1 0 0.886307 2.041183 1.302803 19 1 0 1.245124 0.128122 2.085313 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6573946 0.8107024 0.6889481 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 341.0633029444 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: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\xylylene diels Alder endo TS PM6 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000039 -0.000217 0.000425 Ang= 0.05 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) = -0.540815235235E-02 A.U. after 12 cycles NFock= 11 Conv=0.79D-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 0.000003293 0.000001257 -0.000004257 2 6 -0.000003452 -0.000006053 -0.000004568 3 6 0.000000444 0.000001506 0.000028558 4 6 -0.000029448 0.000021562 -0.000039280 5 6 0.000002995 0.000003656 0.000003930 6 6 -0.000002208 0.000001562 -0.000000765 7 1 0.000015020 -0.000001788 -0.000011112 8 1 -0.000002277 -0.000000632 0.000002951 9 1 -0.000003762 0.000000889 0.000008543 10 6 -0.000017358 -0.000015040 -0.000014954 11 6 0.000038812 -0.000021984 0.000020729 12 1 0.000003658 -0.000000517 -0.000003754 13 1 0.000000782 -0.000000007 -0.000003432 14 1 0.000000946 -0.000004638 -0.000001973 15 16 -0.000022541 -0.000024314 0.000046495 16 8 0.000004728 0.000042396 0.000006834 17 8 -0.000005115 -0.000003483 -0.000015335 18 1 0.000009813 0.000000642 -0.000016842 19 1 0.000005672 0.000004987 -0.000001768 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046495 RMS 0.000015316 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 0.000078930 RMS 0.000016610 Search for a saddle point. Step number 8 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 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04054 0.00537 0.00808 0.00986 0.01127 Eigenvalues --- 0.01465 0.01653 0.01847 0.02254 0.02305 Eigenvalues --- 0.02560 0.02759 0.02986 0.03108 0.03170 Eigenvalues --- 0.03438 0.06379 0.07612 0.08169 0.09001 Eigenvalues --- 0.10037 0.10341 0.10842 0.10939 0.11153 Eigenvalues --- 0.11307 0.13882 0.14830 0.14988 0.16424 Eigenvalues --- 0.19310 0.24552 0.26232 0.26319 0.26474 Eigenvalues --- 0.27154 0.27386 0.27485 0.28044 0.29225 Eigenvalues --- 0.30971 0.40369 0.42266 0.43445 0.46260 Eigenvalues --- 0.49434 0.63976 0.64381 0.67914 0.70923 Eigenvalues --- 0.87741 Eigenvectors required to have negative eigenvalues: R14 D28 D22 D30 D19 1 -0.71583 0.30562 -0.28088 0.24325 -0.24035 R20 R18 A27 R9 D29 1 -0.18230 0.14942 -0.13255 0.12781 -0.10363 RFO step: Lambda0=4.148738907D-08 Lambda=-1.54251029D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00053420 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55792 0.00000 0.00000 -0.00003 -0.00003 2.55789 R2 2.73751 0.00000 0.00000 0.00003 0.00003 2.73754 R3 2.05567 0.00000 0.00000 0.00000 0.00000 2.05568 R4 2.75829 0.00000 0.00000 0.00005 0.00005 2.75834 R5 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R6 2.75961 0.00000 0.00000 0.00005 0.00005 2.75966 R7 2.58607 -0.00001 0.00000 -0.00011 -0.00011 2.58596 R8 2.76010 0.00000 0.00000 0.00002 0.00002 2.76012 R9 2.59696 0.00005 0.00000 0.00001 0.00001 2.59697 R10 2.55874 0.00000 0.00000 -0.00002 -0.00002 2.55873 R11 2.05903 0.00000 0.00000 0.00001 0.00001 2.05904 R12 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R13 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R14 3.97315 -0.00003 0.00000 0.00084 0.00084 3.97399 R15 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R16 2.04599 0.00000 0.00000 0.00001 0.00001 2.04600 R17 2.04792 0.00000 0.00000 0.00001 0.00001 2.04793 R18 2.74352 0.00002 0.00000 0.00000 0.00000 2.74352 R19 2.69444 0.00002 0.00000 0.00006 0.00006 2.69449 R20 4.08282 -0.00002 0.00000 -0.00087 -0.00087 4.08195 A1 2.09828 0.00000 0.00000 0.00000 0.00000 2.09828 A2 2.12730 0.00000 0.00000 0.00002 0.00002 2.12732 A3 2.05758 0.00000 0.00000 -0.00002 -0.00002 2.05756 A4 2.12373 0.00000 0.00000 0.00002 0.00002 2.12375 A5 2.11795 0.00000 0.00000 0.00002 0.00002 2.11797 A6 2.04145 0.00000 0.00000 -0.00004 -0.00004 2.04142 A7 2.06090 0.00000 0.00000 -0.00002 -0.00002 2.06088 A8 2.10321 0.00001 0.00000 0.00001 0.00001 2.10322 A9 2.11239 -0.00002 0.00000 0.00000 0.00000 2.11239 A10 2.05204 0.00000 0.00000 -0.00001 -0.00001 2.05204 A11 2.12199 0.00001 0.00000 0.00007 0.00007 2.12205 A12 2.10234 -0.00001 0.00000 -0.00005 -0.00005 2.10229 A13 2.12230 0.00000 0.00000 0.00002 0.00002 2.12232 A14 2.04273 0.00000 0.00000 -0.00003 -0.00003 2.04271 A15 2.11815 0.00000 0.00000 0.00001 0.00001 2.11816 A16 2.10863 0.00000 0.00000 0.00000 0.00000 2.10863 A17 2.05359 0.00000 0.00000 -0.00001 -0.00001 2.05358 A18 2.12095 0.00000 0.00000 0.00001 0.00001 2.12096 A19 2.13286 0.00001 0.00000 0.00013 0.00013 2.13298 A20 1.70392 -0.00006 0.00000 0.00027 0.00027 1.70419 A21 2.16402 0.00001 0.00000 0.00006 0.00006 2.16408 A22 1.74810 0.00003 0.00000 -0.00010 -0.00010 1.74799 A23 1.97872 -0.00002 0.00000 -0.00011 -0.00011 1.97861 A24 2.11785 0.00000 0.00000 0.00003 0.00003 2.11787 A25 2.14322 0.00000 0.00000 0.00002 0.00002 2.14324 A26 1.96294 0.00000 0.00000 0.00007 0.00007 1.96300 A27 2.27742 -0.00002 0.00000 -0.00019 -0.00019 2.27723 A28 2.11863 -0.00008 0.00000 -0.00035 -0.00035 2.11829 A29 1.98722 -0.00005 0.00000 0.00008 0.00008 1.98730 D1 -0.02340 0.00000 0.00000 0.00003 0.00003 -0.02338 D2 3.12923 0.00000 0.00000 0.00012 0.00012 3.12935 D3 3.12597 0.00000 0.00000 -0.00004 -0.00004 3.12593 D4 -0.00458 0.00000 0.00000 0.00005 0.00005 -0.00453 D5 -0.00211 0.00000 0.00000 0.00028 0.00028 -0.00182 D6 -3.13849 0.00000 0.00000 0.00024 0.00024 -3.13825 D7 3.13201 0.00000 0.00000 0.00035 0.00035 3.13236 D8 -0.00438 0.00000 0.00000 0.00031 0.00031 -0.00407 D9 0.03509 0.00000 0.00000 -0.00044 -0.00044 0.03465 D10 3.05393 -0.00001 0.00000 -0.00053 -0.00053 3.05340 D11 -3.11708 0.00000 0.00000 -0.00053 -0.00053 -3.11761 D12 -0.09824 -0.00001 0.00000 -0.00062 -0.00062 -0.09886 D13 -0.02168 0.00000 0.00000 0.00055 0.00055 -0.02113 D14 2.99519 -0.00001 0.00000 0.00064 0.00064 2.99583 D15 -3.03985 0.00001 0.00000 0.00064 0.00064 -3.03920 D16 -0.02297 0.00001 0.00000 0.00073 0.00073 -0.02224 D17 -0.10868 -0.00002 0.00000 -0.00035 -0.00035 -0.10903 D18 -1.97856 -0.00003 0.00000 -0.00045 -0.00045 -1.97901 D19 2.89203 0.00001 0.00000 0.00036 0.00036 2.89238 D20 2.90650 -0.00003 0.00000 -0.00044 -0.00044 2.90605 D21 1.03662 -0.00004 0.00000 -0.00055 -0.00055 1.03607 D22 -0.37598 -0.00001 0.00000 0.00026 0.00026 -0.37571 D23 -0.00234 0.00000 0.00000 -0.00027 -0.00027 -0.00261 D24 3.14088 0.00000 0.00000 -0.00034 -0.00034 3.14054 D25 -3.02068 0.00000 0.00000 -0.00036 -0.00036 -3.02105 D26 0.12253 0.00000 0.00000 -0.00044 -0.00044 0.12210 D27 -3.06013 0.00000 0.00000 -0.00012 -0.00012 -3.06025 D28 0.47177 0.00000 0.00000 -0.00050 -0.00050 0.47127 D29 -0.04681 0.00000 0.00000 -0.00003 -0.00003 -0.04683 D30 -2.79809 -0.00001 0.00000 -0.00040 -0.00040 -2.79850 D31 0.01492 0.00000 0.00000 -0.00015 -0.00015 0.01477 D32 -3.13208 0.00000 0.00000 -0.00011 -0.00011 -3.13219 D33 -3.12837 0.00000 0.00000 -0.00008 -0.00008 -3.12844 D34 0.00782 0.00000 0.00000 -0.00003 -0.00003 0.00778 D35 -0.69759 0.00002 0.00000 0.00083 0.00083 -0.69676 D36 -2.87519 0.00001 0.00000 0.00064 0.00064 -2.87455 D37 1.78143 0.00001 0.00000 -0.00057 -0.00057 1.78086 D38 2.34438 0.00000 0.00000 -0.00046 -0.00046 2.34393 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001776 0.001800 YES RMS Displacement 0.000534 0.001200 YES Predicted change in Energy=-5.638364D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3536 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4596 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0904 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3685 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4606 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3742 -DE/DX = 0.0001 ! ! R10 R(5,6) 1.354 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0896 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0901 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0833 -DE/DX = 0.0 ! ! R14 R(10,16) 2.1025 -DE/DX = 0.0 ! ! R15 R(10,18) 1.0845 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0827 -DE/DX = 0.0 ! ! R17 R(11,19) 1.0837 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4518 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4258 -DE/DX = 0.0 ! ! R20 R(16,18) 2.1605 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2224 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.8855 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.8906 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6808 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3497 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.9666 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.0807 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.505 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.031 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.5734 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.5808 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4551 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.5988 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.0398 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3613 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8156 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.6623 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.5215 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.2036 -DE/DX = 0.0 ! ! A20 A(3,10,16) 97.6272 -DE/DX = -0.0001 ! ! A21 A(3,10,18) 123.9894 -DE/DX = 0.0 ! ! A22 A(7,10,16) 100.1587 -DE/DX = 0.0 ! ! A23 A(7,10,18) 113.3724 -DE/DX = 0.0 ! ! A24 A(4,11,14) 121.3436 -DE/DX = 0.0 ! ! A25 A(4,11,19) 122.7972 -DE/DX = 0.0 ! ! A26 A(14,11,19) 112.468 -DE/DX = 0.0 ! ! A27 A(16,15,17) 130.4864 -DE/DX = 0.0 ! ! A28 A(10,16,15) 121.3887 -DE/DX = -0.0001 ! ! A29 A(15,16,18) 113.8594 -DE/DX = -0.0001 ! ! D1 D(6,1,2,3) -1.3409 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.2917 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.1052 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.2623 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.1207 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.8223 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.4508 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.2508 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 2.0107 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 174.9775 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -178.5954 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -5.6286 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.2423 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 171.6118 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -174.1703 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -1.3163 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -6.2272 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) -113.3633 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) 165.7009 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) 166.5301 -DE/DX = 0.0 ! ! D21 D(4,3,10,16) 59.3939 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) -21.5419 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.1341 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.959 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -173.0725 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 7.0206 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -175.3326 -DE/DX = 0.0 ! ! D28 D(3,4,11,19) 27.0302 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) -2.6819 -DE/DX = 0.0 ! ! D30 D(5,4,11,19) -160.319 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 0.8549 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -179.4552 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.2422 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.4478 -DE/DX = 0.0 ! ! D35 D(3,10,16,15) -39.9689 -DE/DX = 0.0 ! ! D36 D(7,10,16,15) -164.7362 -DE/DX = 0.0 ! ! D37 D(17,15,16,10) 102.0683 -DE/DX = 0.0 ! ! D38 D(17,15,16,18) 134.3232 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.989037 0.258589 -0.612547 2 6 0 -2.113768 1.189888 -0.166679 3 6 0 -0.878839 0.816579 0.516031 4 6 0 -0.581772 -0.604772 0.671115 5 6 0 -1.558614 -1.559912 0.154599 6 6 0 -2.701813 -1.151367 -0.445052 7 1 0 -0.066348 2.807431 0.568165 8 1 0 -3.917128 0.533368 -1.109020 9 1 0 -2.306013 2.255684 -0.293283 10 6 0 0.037343 1.771037 0.865871 11 6 0 0.632445 -1.038545 1.146595 12 1 0 -1.327914 -2.618052 0.274304 13 1 0 -3.434130 -1.865336 -0.822283 14 1 0 0.876319 -2.092520 1.190033 15 16 0 1.871361 -0.238721 -0.652406 16 8 0 1.579210 1.165736 -0.429027 17 8 0 1.539481 -1.090706 -1.746472 18 1 0 0.854281 1.602143 1.558920 19 1 0 1.250713 -0.442789 1.807846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353593 0.000000 3 C 2.457230 1.459625 0.000000 4 C 2.861487 2.503941 1.460321 0.000000 5 C 2.437533 2.823618 2.498086 1.460583 0.000000 6 C 1.448629 2.429972 2.849513 2.457473 1.354029 7 H 4.053738 2.710788 2.150896 3.452447 4.633744 8 H 1.087815 2.138020 3.457195 3.948272 3.397226 9 H 2.134675 1.090370 2.182393 3.476389 3.913818 10 C 3.692181 2.455845 1.368491 2.462864 3.761411 11 C 4.229925 3.772571 2.474484 1.374249 2.461020 12 H 3.438153 3.913112 3.472289 2.183457 1.089593 13 H 2.180173 3.392281 3.938688 3.457630 2.136619 14 H 4.870112 4.642790 3.463772 2.146788 2.699017 15 S 4.885937 4.261234 3.168991 2.811327 3.763181 16 O 4.661060 3.702364 2.656511 3.002474 4.197108 17 O 4.859409 4.587274 3.821639 3.252779 3.665026 18 H 4.614271 3.457884 2.169892 2.778654 4.218148 19 H 4.932111 4.228962 2.791019 2.162498 3.445796 6 7 8 9 10 6 C 0.000000 7 H 4.862547 0.000000 8 H 2.180866 4.776277 0.000000 9 H 3.433320 2.462238 2.495494 0.000000 10 C 4.214492 1.083279 4.590192 2.658917 0.000000 11 C 3.696396 3.951509 5.315762 4.643245 2.885602 12 H 2.134535 5.577972 4.306863 5.003212 4.634435 13 H 1.090111 5.925374 2.463593 4.305264 5.303225 14 H 4.045034 5.028405 5.929424 5.588769 3.966867 15 S 4.667959 3.810978 5.857579 4.878676 3.115752 16 O 4.867893 2.529311 5.574228 4.037496 2.102499 17 O 4.436885 4.809543 5.728747 5.300746 4.155758 18 H 4.923772 1.811593 5.570146 3.720917 1.084541 19 H 4.604357 3.719595 6.013948 4.934248 2.694552 11 12 13 14 15 11 C 0.000000 12 H 2.664347 0.000000 13 H 4.593157 2.491029 0.000000 14 H 1.082694 2.444052 4.762457 0.000000 15 S 2.326163 4.093333 5.551844 2.796652 0.000000 16 O 2.870157 4.823184 5.871595 3.705623 1.451809 17 O 3.032370 3.826000 5.117712 3.172771 1.425834 18 H 2.681876 4.921612 6.006996 3.713099 3.051753 19 H 1.083713 3.705785 5.557785 1.800965 2.545523 16 17 18 19 16 O 0.000000 17 O 2.613191 0.000000 18 H 2.160534 4.318165 0.000000 19 H 2.774682 3.624411 2.097825 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 -2.777986 0.149792 -0.767727 2 6 0 -1.934625 1.173921 -0.499184 3 6 0 -0.762309 0.998387 0.352501 4 6 0 -0.490000 -0.335502 0.880824 5 6 0 -1.429032 -1.401625 0.541852 6 6 0 -2.516407 -1.170095 -0.231067 7 1 0 0.058830 2.949546 -0.028372 8 1 0 -3.660417 0.280259 -1.390331 9 1 0 -2.107568 2.171950 -0.902835 10 6 0 0.129823 2.021520 0.525903 11 6 0 0.678061 -0.621517 1.545948 12 1 0 -1.217142 -2.393473 0.940041 13 1 0 -3.221175 -1.964841 -0.476064 14 1 0 0.909320 -1.628179 1.870564 15 16 0 2.065489 -0.279792 -0.289617 16 8 0 1.767151 1.132166 -0.448113 17 8 0 1.817066 -1.381814 -1.159580 18 1 0 0.886307 2.041183 1.302803 19 1 0 1.245124 0.128122 2.085313 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6573946 0.8107024 0.6889481 ********************************************************************** 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 -1.08157 -1.01589 -0.98974 Alpha occ. eigenvalues -- -0.90292 -0.84631 -0.77302 -0.74639 -0.71334 Alpha occ. eigenvalues -- -0.63299 -0.61060 -0.59126 -0.56411 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52713 -0.51715 -0.51029 -0.49620 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43961 -0.43347 -0.42445 Alpha occ. eigenvalues -- -0.39983 -0.37826 -0.34185 -0.31061 Alpha virt. eigenvalues -- -0.03544 -0.00814 0.02267 0.03185 0.04513 Alpha virt. eigenvalues -- 0.09323 0.10423 0.14094 0.14313 0.15868 Alpha virt. eigenvalues -- 0.16930 0.18171 0.18733 0.19371 0.20683 Alpha virt. eigenvalues -- 0.20818 0.21283 0.21436 0.21472 0.22321 Alpha virt. eigenvalues -- 0.22500 0.22677 0.23316 0.28460 0.29404 Alpha virt. eigenvalues -- 0.30008 0.30524 0.33600 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.209103 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.079228 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.142046 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.808375 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.243053 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.058286 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 0.852606 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846400 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856487 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.101280 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.529718 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838230 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 0.857464 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.826422 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.808516 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.645376 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.621818 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848916 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 0.826678 Mulliken charges: 1 1 C -0.209103 2 C -0.079228 3 C -0.142046 4 C 0.191625 5 C -0.243053 6 C -0.058286 7 H 0.147394 8 H 0.153600 9 H 0.143513 10 C -0.101280 11 C -0.529718 12 H 0.161770 13 H 0.142536 14 H 0.173578 15 S 1.191484 16 O -0.645376 17 O -0.621818 18 H 0.151084 19 H 0.173322 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.055503 2 C 0.064285 3 C -0.142046 4 C 0.191625 5 C -0.081282 6 C 0.084250 10 C 0.197198 11 C -0.182818 15 S 1.191484 16 O -0.645376 17 O -0.621818 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4317 Y= 1.3990 Z= 2.4948 Tot= 2.8927 N-N= 3.410633029444D+02 E-N=-6.107069879839D+02 KE=-3.438868576593D+01 1|1| IMPERIAL COLLEGE-CHWS-273|FTS|RPM6|ZDO|C8H8O2S1|LY2112|15-Dec-201 6|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,-2.9890373837,0.2585887982,-0. 612546765|C,-2.1137684417,1.1898884291,-0.166679093|C,-0.8788388256,0. 8165786965,0.5160305711|C,-0.581771522,-0.6047718074,0.6711151729|C,-1 .5586142232,-1.5599120265,0.1545988302|C,-2.7018132546,-1.1513668826,- 0.4450522291|H,-0.0663479472,2.8074308781,0.5681650378|H,-3.9171281794 ,0.5333684383,-1.1090198284|H,-2.306013131,2.2556836662,-0.2932829485| C,0.0373433994,1.7710370835,0.8658705149|C,0.6324450092,-1.0385446572, 1.14659473|H,-1.3279143432,-2.6180523492,0.2743042422|H,-3.4341295197, -1.865336387,-0.8222829324|H,0.8763191362,-2.0925200498,1.1900328307|S ,1.8713613442,-0.2387210629,-0.6524058858|O,1.5792101959,1.1657360899, -0.4290268321|O,1.5394808872,-1.0907057038,-1.7464718742|H,0.854280598 8,1.6021434688,1.5589196505|H,1.2507134105,-0.4427889324,1.8078457181| |Version=EM64W-G09RevD.01|State=1-A|HF=-0.0054082|RMSD=7.915e-009|RMSF =1.532e-005|Dipole=-0.0830225,0.2867387,1.0982173|PG=C01 [X(C8H8O2S1)] ||@ THE MOST SERIOUS THREAT TO THE SURVIVAL OF MANKIND IS NOT NOW IGNORANCE IN THE TRADITIONAL SENSE, BUT A MORALLY NEUTRAL, AN INSENSITIVE OR INHIBITED HUMAN INTELLIGENCE. -- MARGO JEFFERSON IN NEWSWEEK, SEPTEMBER 2, 1974 Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 15 14:35:44 2016. 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: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\xylylene diels Alder endo TS PM6 1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.9890373837,0.2585887982,-0.612546765 C,0,-2.1137684417,1.1898884291,-0.166679093 C,0,-0.8788388256,0.8165786965,0.5160305711 C,0,-0.581771522,-0.6047718074,0.6711151729 C,0,-1.5586142232,-1.5599120265,0.1545988302 C,0,-2.7018132546,-1.1513668826,-0.4450522291 H,0,-0.0663479472,2.8074308781,0.5681650378 H,0,-3.9171281794,0.5333684383,-1.1090198284 H,0,-2.306013131,2.2556836662,-0.2932829485 C,0,0.0373433994,1.7710370835,0.8658705149 C,0,0.6324450092,-1.0385446572,1.14659473 H,0,-1.3279143432,-2.6180523492,0.2743042422 H,0,-3.4341295197,-1.865336387,-0.8222829324 H,0,0.8763191362,-2.0925200498,1.1900328307 S,0,1.8713613442,-0.2387210629,-0.6524058858 O,0,1.5792101959,1.1657360899,-0.4290268321 O,0,1.5394808872,-1.0907057038,-1.7464718742 H,0,0.8542805988,1.6021434688,1.5589196505 H,0,1.2507134105,-0.4427889324,1.8078457181 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3536 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4486 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0878 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4596 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0904 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4603 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3685 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4606 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3742 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.354 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0896 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0901 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0833 calculate D2E/DX2 analytically ! ! R14 R(10,16) 2.1025 calculate D2E/DX2 analytically ! ! R15 R(10,18) 1.0845 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0827 calculate D2E/DX2 analytically ! ! R17 R(11,19) 1.0837 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4518 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4258 calculate D2E/DX2 analytically ! ! R20 R(16,18) 2.1605 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2224 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.8855 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.8906 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6808 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3497 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.9666 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.0807 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.505 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.031 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.5734 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.5808 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4551 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.5988 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.0398 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3613 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.8156 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.6623 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.5215 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 122.2036 calculate D2E/DX2 analytically ! ! A20 A(3,10,16) 97.6272 calculate D2E/DX2 analytically ! ! A21 A(3,10,18) 123.9894 calculate D2E/DX2 analytically ! ! A22 A(7,10,16) 100.1587 calculate D2E/DX2 analytically ! ! A23 A(7,10,18) 113.3724 calculate D2E/DX2 analytically ! ! A24 A(4,11,14) 121.3436 calculate D2E/DX2 analytically ! ! A25 A(4,11,19) 122.7972 calculate D2E/DX2 analytically ! ! A26 A(14,11,19) 112.468 calculate D2E/DX2 analytically ! ! A27 A(16,15,17) 130.4864 calculate D2E/DX2 analytically ! ! A28 A(10,16,15) 121.3887 calculate D2E/DX2 analytically ! ! A29 A(15,16,18) 113.8594 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.3409 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.2917 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.1052 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.2623 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.1207 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.8223 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.4508 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.2508 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 2.0107 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 174.9775 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -178.5954 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -5.6286 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.2423 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 171.6118 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -174.1703 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -1.3163 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -6.2272 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,16) -113.3633 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,18) 165.7009 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) 166.5301 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,16) 59.3939 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,18) -21.5419 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.1341 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 179.959 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -173.0725 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 7.0206 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -175.3326 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,19) 27.0302 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,14) -2.6819 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,19) -160.319 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 0.8549 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -179.4552 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.2422 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.4478 calculate D2E/DX2 analytically ! ! D35 D(3,10,16,15) -39.9689 calculate D2E/DX2 analytically ! ! D36 D(7,10,16,15) -164.7362 calculate D2E/DX2 analytically ! ! D37 D(17,15,16,10) 102.0683 calculate D2E/DX2 analytically ! ! D38 D(17,15,16,18) 134.3232 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 -2.989037 0.258589 -0.612547 2 6 0 -2.113768 1.189888 -0.166679 3 6 0 -0.878839 0.816579 0.516031 4 6 0 -0.581772 -0.604772 0.671115 5 6 0 -1.558614 -1.559912 0.154599 6 6 0 -2.701813 -1.151367 -0.445052 7 1 0 -0.066348 2.807431 0.568165 8 1 0 -3.917128 0.533368 -1.109020 9 1 0 -2.306013 2.255684 -0.293283 10 6 0 0.037343 1.771037 0.865871 11 6 0 0.632445 -1.038545 1.146595 12 1 0 -1.327914 -2.618052 0.274304 13 1 0 -3.434130 -1.865336 -0.822283 14 1 0 0.876319 -2.092520 1.190033 15 16 0 1.871361 -0.238721 -0.652406 16 8 0 1.579210 1.165736 -0.429027 17 8 0 1.539481 -1.090706 -1.746472 18 1 0 0.854281 1.602143 1.558920 19 1 0 1.250713 -0.442789 1.807846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353593 0.000000 3 C 2.457230 1.459625 0.000000 4 C 2.861487 2.503941 1.460321 0.000000 5 C 2.437533 2.823618 2.498086 1.460583 0.000000 6 C 1.448629 2.429972 2.849513 2.457473 1.354029 7 H 4.053738 2.710788 2.150896 3.452447 4.633744 8 H 1.087815 2.138020 3.457195 3.948272 3.397226 9 H 2.134675 1.090370 2.182393 3.476389 3.913818 10 C 3.692181 2.455845 1.368491 2.462864 3.761411 11 C 4.229925 3.772571 2.474484 1.374249 2.461020 12 H 3.438153 3.913112 3.472289 2.183457 1.089593 13 H 2.180173 3.392281 3.938688 3.457630 2.136619 14 H 4.870112 4.642790 3.463772 2.146788 2.699017 15 S 4.885937 4.261234 3.168991 2.811327 3.763181 16 O 4.661060 3.702364 2.656511 3.002474 4.197108 17 O 4.859409 4.587274 3.821639 3.252779 3.665026 18 H 4.614271 3.457884 2.169892 2.778654 4.218148 19 H 4.932111 4.228962 2.791019 2.162498 3.445796 6 7 8 9 10 6 C 0.000000 7 H 4.862547 0.000000 8 H 2.180866 4.776277 0.000000 9 H 3.433320 2.462238 2.495494 0.000000 10 C 4.214492 1.083279 4.590192 2.658917 0.000000 11 C 3.696396 3.951509 5.315762 4.643245 2.885602 12 H 2.134535 5.577972 4.306863 5.003212 4.634435 13 H 1.090111 5.925374 2.463593 4.305264 5.303225 14 H 4.045034 5.028405 5.929424 5.588769 3.966867 15 S 4.667959 3.810978 5.857579 4.878676 3.115752 16 O 4.867893 2.529311 5.574228 4.037496 2.102499 17 O 4.436885 4.809543 5.728747 5.300746 4.155758 18 H 4.923772 1.811593 5.570146 3.720917 1.084541 19 H 4.604357 3.719595 6.013948 4.934248 2.694552 11 12 13 14 15 11 C 0.000000 12 H 2.664347 0.000000 13 H 4.593157 2.491029 0.000000 14 H 1.082694 2.444052 4.762457 0.000000 15 S 2.326163 4.093333 5.551844 2.796652 0.000000 16 O 2.870157 4.823184 5.871595 3.705623 1.451809 17 O 3.032370 3.826000 5.117712 3.172771 1.425834 18 H 2.681876 4.921612 6.006996 3.713099 3.051753 19 H 1.083713 3.705785 5.557785 1.800965 2.545523 16 17 18 19 16 O 0.000000 17 O 2.613191 0.000000 18 H 2.160534 4.318165 0.000000 19 H 2.774682 3.624411 2.097825 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 -2.777986 0.149792 -0.767727 2 6 0 -1.934625 1.173921 -0.499184 3 6 0 -0.762309 0.998387 0.352501 4 6 0 -0.490000 -0.335502 0.880824 5 6 0 -1.429032 -1.401625 0.541852 6 6 0 -2.516407 -1.170095 -0.231067 7 1 0 0.058830 2.949546 -0.028372 8 1 0 -3.660417 0.280259 -1.390331 9 1 0 -2.107568 2.171950 -0.902835 10 6 0 0.129823 2.021520 0.525903 11 6 0 0.678061 -0.621517 1.545948 12 1 0 -1.217142 -2.393473 0.940041 13 1 0 -3.221175 -1.964841 -0.476064 14 1 0 0.909320 -1.628179 1.870564 15 16 0 2.065489 -0.279792 -0.289617 16 8 0 1.767151 1.132166 -0.448113 17 8 0 1.817066 -1.381814 -1.159580 18 1 0 0.886307 2.041183 1.302803 19 1 0 1.245124 0.128122 2.085313 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6573946 0.8107024 0.6889481 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 341.0633029444 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: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\xylylene diels Alder endo TS PM6 1.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) = -0.540815235235E-02 A.U. after 2 cycles NFock= 1 Conv=0.12D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.02D-01 Max=4.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.74D-02 Max=8.74D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.71D-02 Max=2.46D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.80D-03 Max=6.78D-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=3.16D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.94D-05 Max=9.28D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.76D-05 Max=3.28D-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=5.56D-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=4.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.47 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 -1.08157 -1.01589 -0.98974 Alpha occ. eigenvalues -- -0.90292 -0.84631 -0.77302 -0.74639 -0.71334 Alpha occ. eigenvalues -- -0.63299 -0.61060 -0.59126 -0.56411 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52713 -0.51715 -0.51029 -0.49620 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43961 -0.43347 -0.42445 Alpha occ. eigenvalues -- -0.39983 -0.37826 -0.34185 -0.31061 Alpha virt. eigenvalues -- -0.03544 -0.00814 0.02267 0.03185 0.04513 Alpha virt. eigenvalues -- 0.09323 0.10423 0.14094 0.14313 0.15868 Alpha virt. eigenvalues -- 0.16930 0.18171 0.18733 0.19371 0.20683 Alpha virt. eigenvalues -- 0.20818 0.21283 0.21436 0.21472 0.22321 Alpha virt. eigenvalues -- 0.22500 0.22677 0.23316 0.28460 0.29404 Alpha virt. eigenvalues -- 0.30008 0.30524 0.33600 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.209103 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.079228 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.142046 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.808375 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.243052 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.058286 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 0.852606 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846400 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856487 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.101280 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.529718 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838230 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 0.857464 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.826422 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.808516 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.645376 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.621818 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848916 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 0.826678 Mulliken charges: 1 1 C -0.209103 2 C -0.079228 3 C -0.142046 4 C 0.191625 5 C -0.243052 6 C -0.058286 7 H 0.147394 8 H 0.153600 9 H 0.143513 10 C -0.101280 11 C -0.529718 12 H 0.161770 13 H 0.142536 14 H 0.173578 15 S 1.191484 16 O -0.645376 17 O -0.621818 18 H 0.151084 19 H 0.173322 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.055503 2 C 0.064285 3 C -0.142046 4 C 0.191625 5 C -0.081282 6 C 0.084250 10 C 0.197198 11 C -0.182818 15 S 1.191484 16 O -0.645376 17 O -0.621818 APT charges: 1 1 C -0.388996 2 C 0.002470 3 C -0.389697 4 C 0.421904 5 C -0.377290 6 C 0.092231 7 H 0.187606 8 H 0.194623 9 H 0.161245 10 C 0.035889 11 C -0.820335 12 H 0.181026 13 H 0.172848 14 H 0.226133 15 S 1.084296 16 O -0.519035 17 O -0.584911 18 H 0.133594 19 H 0.186389 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.194372 2 C 0.163715 3 C -0.389697 4 C 0.421904 5 C -0.196263 6 C 0.265079 10 C 0.357088 11 C -0.407812 15 S 1.084296 16 O -0.519035 17 O -0.584911 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4317 Y= 1.3990 Z= 2.4948 Tot= 2.8927 N-N= 3.410633029444D+02 E-N=-6.107069879489D+02 KE=-3.438868576845D+01 Exact polarizability: 132.250 0.523 127.139 18.892 -2.741 60.023 Approx polarizability: 99.476 5.274 124.248 19.021 1.597 50.938 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 --- -334.0224 -1.1323 -0.7861 -0.0361 0.1983 1.1512 Low frequencies --- 1.5413 63.4476 84.1183 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2711081 16.0783144 44.7130970 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 -- -334.0224 63.4476 84.1183 Red. masses -- 7.0701 7.4454 5.2901 Frc consts -- 0.4648 0.0177 0.0221 IR Inten -- 32.7136 1.6130 0.0349 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.21 0.11 0.18 -0.06 -0.01 -0.01 2 6 0.05 -0.01 0.01 -0.16 0.09 0.15 0.06 -0.07 -0.16 3 6 0.03 -0.07 -0.04 -0.06 0.01 -0.02 0.01 -0.06 -0.08 4 6 0.00 0.00 -0.06 -0.03 -0.02 -0.10 -0.06 -0.05 -0.01 5 6 0.01 0.02 0.02 -0.03 -0.01 -0.15 -0.20 0.02 0.17 6 6 -0.01 0.02 0.01 -0.12 0.06 0.00 -0.22 0.04 0.20 7 1 0.44 -0.26 -0.40 -0.04 0.00 -0.04 0.04 -0.06 -0.05 8 1 0.00 0.04 0.04 -0.30 0.18 0.32 -0.03 -0.01 -0.04 9 1 0.05 0.00 0.02 -0.21 0.12 0.26 0.18 -0.11 -0.32 10 6 0.32 -0.17 -0.22 -0.01 -0.02 -0.07 -0.01 -0.06 -0.03 11 6 0.22 -0.01 -0.26 -0.03 -0.04 -0.10 -0.05 -0.08 -0.05 12 1 0.00 0.02 0.02 0.04 -0.05 -0.29 -0.30 0.05 0.31 13 1 0.00 0.01 0.02 -0.13 0.07 -0.01 -0.34 0.10 0.38 14 1 0.15 -0.02 -0.25 -0.03 -0.06 -0.15 -0.08 -0.09 -0.04 15 16 -0.09 0.01 0.13 0.10 0.02 0.04 0.08 0.02 0.00 16 8 -0.30 0.10 0.15 -0.08 -0.04 -0.14 0.11 0.04 0.13 17 8 -0.03 0.05 0.02 0.42 -0.14 0.16 0.17 0.14 -0.16 18 1 -0.05 0.00 0.14 0.04 -0.05 -0.12 -0.09 -0.04 0.05 19 1 -0.03 -0.04 0.06 -0.07 -0.06 -0.03 0.01 -0.10 -0.09 4 5 6 A A A Frequencies -- 115.1944 176.7441 223.9946 Red. masses -- 6.5561 8.9227 4.8680 Frc consts -- 0.0513 0.1642 0.1439 IR Inten -- 2.6386 1.3592 19.3513 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.02 -0.17 0.03 -0.04 -0.02 -0.02 0.03 0.06 2 6 0.16 0.01 -0.05 -0.11 0.05 0.09 0.02 -0.01 0.08 3 6 0.03 -0.01 0.13 -0.08 0.11 0.06 0.07 -0.07 -0.01 4 6 -0.03 -0.02 0.13 -0.03 0.15 0.10 -0.07 -0.05 0.12 5 6 -0.10 0.03 0.15 0.06 0.08 0.07 -0.04 -0.06 -0.03 6 6 0.02 0.04 -0.02 0.14 -0.03 -0.08 0.02 -0.03 -0.09 7 1 0.06 0.00 0.23 -0.01 0.03 -0.22 0.27 -0.22 -0.34 8 1 0.32 0.01 -0.36 0.04 -0.10 -0.05 -0.08 0.10 0.16 9 1 0.25 0.00 -0.11 -0.24 0.07 0.18 0.00 0.03 0.17 10 6 0.04 -0.03 0.19 -0.03 0.11 -0.09 0.20 -0.15 -0.20 11 6 -0.02 -0.08 0.06 -0.01 0.16 0.08 -0.20 -0.03 0.31 12 1 -0.25 0.06 0.29 0.09 0.10 0.12 -0.03 -0.08 -0.09 13 1 -0.01 0.08 -0.03 0.27 -0.11 -0.19 0.08 -0.03 -0.24 14 1 -0.02 -0.10 0.00 -0.04 0.19 0.19 -0.21 -0.01 0.37 15 16 -0.08 0.07 -0.10 -0.10 -0.18 0.03 -0.02 0.06 -0.01 16 8 -0.28 0.01 -0.18 -0.10 -0.16 0.18 0.05 0.06 -0.11 17 8 0.21 -0.10 0.04 0.31 0.05 -0.38 0.01 0.11 -0.06 18 1 0.02 -0.08 0.20 -0.03 0.19 -0.09 0.15 -0.06 -0.15 19 1 0.08 -0.12 0.01 0.01 0.20 0.01 -0.14 -0.01 0.19 7 8 9 A A A Frequencies -- 242.7102 295.0772 304.6997 Red. masses -- 3.9096 14.1953 9.0995 Frc consts -- 0.1357 0.7282 0.4978 IR Inten -- 0.1999 60.3686 70.8381 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 -0.13 0.02 0.04 -0.03 -0.07 0.04 0.02 2 6 -0.14 0.04 0.16 0.05 0.01 -0.05 -0.01 0.01 -0.07 3 6 -0.10 0.02 0.11 -0.01 -0.01 0.04 -0.06 -0.02 -0.03 4 6 -0.09 0.02 0.09 0.04 -0.04 -0.02 -0.04 0.02 0.04 5 6 -0.15 0.05 0.16 0.02 0.00 -0.04 0.01 0.01 -0.05 6 6 0.03 -0.03 -0.12 -0.04 0.06 0.06 -0.01 0.03 -0.02 7 1 0.04 -0.09 -0.18 -0.20 0.09 0.21 0.22 -0.11 -0.02 8 1 0.14 -0.07 -0.27 0.07 0.02 -0.11 -0.12 0.04 0.09 9 1 -0.27 0.09 0.36 0.15 -0.01 -0.14 0.04 0.00 -0.11 10 6 0.02 -0.04 -0.09 -0.09 0.02 0.09 0.04 -0.09 0.04 11 6 0.04 -0.04 -0.13 0.03 -0.01 0.03 -0.08 0.18 0.16 12 1 -0.28 0.10 0.37 0.02 -0.03 -0.10 0.06 -0.02 -0.14 13 1 0.12 -0.07 -0.25 -0.12 0.09 0.15 0.03 0.01 -0.07 14 1 0.05 -0.07 -0.24 0.01 0.00 0.07 -0.02 0.27 0.36 15 16 0.12 0.01 -0.01 0.21 -0.09 0.32 0.31 -0.01 -0.18 16 8 0.08 0.01 -0.03 -0.27 -0.22 -0.48 -0.34 -0.09 0.25 17 8 -0.06 0.01 0.03 -0.15 0.34 -0.22 -0.12 -0.06 0.02 18 1 0.07 -0.01 -0.14 0.09 -0.07 -0.09 -0.18 -0.11 0.26 19 1 0.07 -0.08 -0.11 -0.10 0.00 0.15 -0.05 0.33 -0.09 10 11 12 A A A Frequencies -- 348.8223 420.3280 434.7383 Red. masses -- 2.7514 2.6376 2.5787 Frc consts -- 0.1972 0.2746 0.2872 IR Inten -- 15.2934 2.7153 9.3418 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.01 -0.04 -0.07 0.10 -0.08 0.08 0.10 2 6 0.05 -0.01 0.01 -0.03 -0.01 -0.09 0.06 -0.01 -0.05 3 6 0.05 0.01 0.03 0.01 0.13 -0.09 0.09 -0.11 -0.12 4 6 0.06 0.01 0.04 -0.06 0.15 -0.01 0.03 -0.07 0.03 5 6 0.03 0.03 -0.01 0.03 0.06 0.06 -0.10 0.02 0.13 6 6 0.02 0.02 0.01 0.07 -0.10 -0.03 0.09 0.01 -0.15 7 1 -0.29 0.05 -0.34 0.32 0.10 0.21 -0.21 0.04 0.07 8 1 0.02 0.04 0.02 -0.16 -0.09 0.26 -0.29 0.19 0.41 9 1 0.06 -0.01 -0.01 -0.10 -0.07 -0.17 0.07 0.03 0.02 10 6 -0.10 0.17 -0.16 0.11 0.02 0.09 -0.10 0.02 0.02 11 6 -0.02 -0.24 0.05 -0.11 -0.11 -0.05 0.08 0.02 -0.02 12 1 0.03 0.01 -0.04 0.12 0.10 0.12 -0.26 0.04 0.27 13 1 0.02 0.02 0.02 0.22 -0.19 -0.15 0.26 -0.05 -0.46 14 1 -0.17 -0.34 -0.15 -0.32 -0.22 -0.22 0.11 0.07 0.12 15 16 0.03 0.01 -0.02 0.02 0.00 0.01 -0.01 0.00 0.01 16 8 -0.09 -0.02 0.07 -0.02 -0.01 -0.03 -0.01 -0.01 -0.01 17 8 -0.03 0.00 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 18 1 -0.04 0.44 -0.24 0.01 -0.21 0.20 -0.11 0.07 0.03 19 1 0.12 -0.43 0.14 0.06 -0.33 0.07 0.09 0.11 -0.14 13 14 15 A A A Frequencies -- 448.0444 490.1277 558.0302 Red. masses -- 2.8200 4.8941 6.7864 Frc consts -- 0.3335 0.6927 1.2451 IR Inten -- 6.1152 0.6746 1.6898 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.04 0.07 -0.16 0.05 -0.14 0.22 0.12 0.12 2 6 0.09 -0.05 -0.11 -0.17 0.04 -0.10 -0.02 0.34 -0.11 3 6 -0.11 0.01 0.19 -0.15 -0.10 -0.08 -0.15 -0.04 -0.07 4 6 -0.12 0.03 0.21 0.16 0.04 0.11 -0.14 -0.07 -0.05 5 6 0.02 -0.01 -0.06 0.13 0.16 0.02 0.11 -0.30 0.15 6 6 0.00 0.01 -0.03 0.11 0.18 0.05 0.24 0.08 0.14 7 1 0.07 -0.16 -0.26 0.12 -0.15 0.09 -0.07 -0.11 -0.10 8 1 -0.09 0.07 0.10 -0.16 -0.12 -0.15 0.17 -0.14 0.13 9 1 0.36 -0.14 -0.46 -0.09 0.08 -0.03 -0.01 0.31 -0.13 10 6 -0.03 -0.02 -0.02 -0.07 -0.21 0.00 -0.12 -0.10 -0.07 11 6 0.06 0.03 -0.07 0.13 -0.12 0.13 -0.14 -0.03 -0.10 12 1 0.19 -0.10 -0.37 0.05 0.11 -0.04 0.13 -0.30 0.09 13 1 0.13 -0.04 -0.23 0.16 0.07 0.18 0.10 0.23 0.00 14 1 0.17 0.00 -0.23 -0.02 -0.21 -0.01 -0.11 -0.03 -0.13 15 16 0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 16 8 0.06 0.01 -0.03 0.03 0.01 -0.01 0.00 0.00 0.01 17 8 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 0.01 0.01 18 1 -0.08 0.11 0.02 -0.14 -0.40 0.09 -0.13 -0.12 -0.07 19 1 0.04 0.01 -0.02 0.27 -0.30 0.23 -0.14 -0.03 -0.10 16 17 18 A A A Frequencies -- 702.8396 711.1163 747.7387 Red. masses -- 1.1931 2.2578 1.1285 Frc consts -- 0.3473 0.6727 0.3718 IR Inten -- 23.6225 0.2176 5.8863 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.02 0.02 -0.01 -0.04 -0.01 0.00 0.01 2 6 0.01 0.00 0.01 -0.02 0.01 0.03 -0.01 0.01 0.01 3 6 0.03 -0.02 -0.05 0.12 -0.05 -0.17 -0.03 0.02 0.04 4 6 -0.02 0.01 0.04 -0.12 0.04 0.20 0.03 -0.01 -0.05 5 6 0.01 -0.01 -0.02 0.00 -0.01 -0.01 -0.01 0.00 0.01 6 6 -0.01 0.00 0.01 -0.04 0.01 0.05 0.00 0.00 0.01 7 1 0.36 -0.21 -0.41 -0.17 0.17 0.29 0.15 -0.09 -0.18 8 1 -0.05 0.04 0.10 0.12 -0.04 -0.18 0.06 -0.03 -0.10 9 1 -0.17 0.08 0.27 -0.13 0.06 0.21 0.06 -0.03 -0.11 10 6 -0.04 0.04 0.05 0.00 0.02 0.00 0.00 0.00 0.01 11 6 0.00 0.01 0.00 0.02 -0.01 -0.06 0.01 -0.05 -0.03 12 1 -0.01 0.00 0.00 0.32 -0.15 -0.53 0.05 -0.02 -0.07 13 1 -0.10 0.04 0.13 0.04 -0.02 -0.08 0.06 -0.03 -0.09 14 1 0.06 -0.02 -0.11 -0.10 0.02 0.10 -0.35 0.08 0.59 15 16 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 16 8 0.02 0.00 -0.03 -0.01 -0.01 0.01 0.01 0.01 -0.01 17 8 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.01 0.01 18 1 -0.46 0.23 0.45 0.09 -0.11 -0.08 -0.12 0.07 0.12 19 1 -0.03 -0.01 0.06 0.28 -0.02 -0.30 0.35 0.04 -0.49 19 20 21 A A A Frequencies -- 812.5773 821.9374 853.9708 Red. masses -- 1.2642 5.8050 2.9221 Frc consts -- 0.4918 2.3106 1.2555 IR Inten -- 41.4566 3.1951 32.8127 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.05 0.28 -0.04 0.19 0.06 -0.01 0.03 2 6 -0.04 0.02 0.05 0.02 0.23 -0.06 0.10 -0.08 0.08 3 6 0.02 -0.01 -0.05 -0.11 -0.03 -0.05 -0.01 -0.14 0.01 4 6 0.03 -0.01 -0.05 0.10 0.05 0.06 -0.06 0.10 -0.07 5 6 -0.03 0.01 0.05 -0.10 0.17 -0.12 0.05 0.16 0.00 6 6 -0.03 0.01 0.04 -0.22 -0.26 -0.08 0.03 0.03 0.01 7 1 0.09 -0.02 -0.06 -0.02 -0.05 0.05 -0.52 -0.14 0.02 8 1 0.33 -0.13 -0.48 0.26 0.07 0.19 0.06 0.13 0.06 9 1 0.17 -0.07 -0.26 -0.11 0.16 -0.13 0.15 -0.03 0.18 10 6 -0.01 0.02 0.01 -0.11 -0.11 -0.05 -0.07 -0.13 0.01 11 6 0.00 0.00 0.03 0.14 0.00 0.09 -0.10 0.07 -0.07 12 1 0.13 -0.05 -0.20 0.01 0.23 0.01 0.17 0.18 0.00 13 1 0.27 -0.12 -0.43 -0.28 -0.15 -0.11 0.10 -0.05 0.08 14 1 0.11 -0.02 -0.13 0.04 -0.05 0.02 -0.55 -0.02 0.03 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 0.01 0.00 0.13 -0.02 17 8 0.00 -0.02 -0.01 0.00 0.01 0.00 -0.01 -0.08 -0.05 18 1 -0.16 0.05 0.15 -0.12 -0.29 -0.03 -0.12 0.15 0.03 19 1 -0.20 0.00 0.24 0.30 -0.15 0.12 -0.11 -0.12 0.17 22 23 24 A A A Frequencies -- 894.0328 898.2263 948.7516 Red. masses -- 2.8996 1.9639 1.5132 Frc consts -- 1.3655 0.9335 0.8025 IR Inten -- 59.9345 43.1829 4.0367 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.07 -0.05 0.02 0.05 0.05 -0.02 0.00 2 6 -0.02 0.05 -0.11 -0.06 0.03 0.05 0.03 -0.04 0.08 3 6 -0.04 0.06 0.05 0.03 0.00 -0.05 -0.02 0.01 0.00 4 6 0.03 -0.04 -0.01 -0.04 0.01 0.09 -0.02 -0.02 0.00 5 6 -0.07 -0.05 0.08 0.04 -0.08 -0.08 0.01 0.08 0.02 6 6 -0.04 -0.01 0.02 0.03 -0.02 -0.07 0.04 0.02 -0.02 7 1 -0.08 0.16 0.16 -0.01 0.13 0.15 0.32 0.21 0.22 8 1 -0.26 0.00 0.33 0.15 -0.08 -0.25 -0.04 0.12 0.15 9 1 -0.31 0.12 0.19 0.23 -0.10 -0.41 0.16 -0.09 -0.12 10 6 0.05 0.06 0.00 0.01 0.05 -0.01 -0.07 0.04 -0.09 11 6 0.07 -0.05 0.05 0.04 0.00 0.01 -0.04 -0.09 -0.02 12 1 0.19 -0.19 -0.42 -0.35 0.06 0.46 0.10 0.04 -0.11 13 1 0.02 -0.02 -0.17 -0.26 0.12 0.30 -0.03 0.02 0.17 14 1 0.03 0.02 0.30 -0.09 -0.01 0.10 0.28 0.08 0.16 15 16 0.04 -0.04 0.03 0.02 -0.03 0.02 0.00 0.00 0.00 16 8 -0.01 0.21 -0.02 -0.01 0.12 -0.02 0.00 0.01 0.00 17 8 -0.02 -0.13 -0.09 -0.01 -0.07 -0.05 0.00 0.00 0.00 18 1 0.01 0.10 0.04 -0.10 0.00 0.10 -0.22 -0.48 0.12 19 1 -0.20 0.02 0.25 0.10 -0.07 0.03 -0.35 0.27 -0.13 25 26 27 A A A Frequencies -- 959.0043 962.0439 985.2683 Red. masses -- 1.5529 1.5215 1.6856 Frc consts -- 0.8414 0.8297 0.9641 IR Inten -- 3.9036 2.9314 2.9907 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.06 -0.03 0.02 0.05 0.07 -0.03 -0.11 2 6 0.00 -0.03 0.08 0.10 -0.07 -0.06 -0.05 0.02 0.06 3 6 -0.02 0.00 0.00 -0.04 0.02 0.03 0.01 -0.01 -0.02 4 6 0.03 0.01 -0.04 0.00 0.00 0.00 -0.01 0.00 0.02 5 6 -0.05 -0.09 0.06 0.03 -0.05 -0.06 0.06 -0.01 -0.09 6 6 0.00 0.01 -0.02 -0.04 0.04 0.05 -0.08 0.03 0.13 7 1 0.19 0.11 0.11 0.22 0.16 0.17 -0.03 -0.01 -0.01 8 1 -0.14 0.19 0.22 0.19 0.03 -0.25 -0.27 0.09 0.41 9 1 0.23 -0.09 -0.17 -0.25 0.10 0.49 0.16 -0.07 -0.25 10 6 -0.03 0.03 -0.05 -0.04 0.03 -0.07 0.01 0.00 0.01 11 6 0.03 0.12 0.02 0.00 0.03 0.01 -0.01 -0.01 0.00 12 1 0.06 -0.16 -0.22 -0.22 0.03 0.27 -0.21 0.10 0.34 13 1 -0.13 0.11 -0.03 0.16 -0.03 -0.33 0.36 -0.16 -0.51 14 1 -0.39 -0.10 -0.21 -0.10 -0.02 -0.04 0.07 0.01 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 16 8 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.01 0.00 17 8 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 18 1 -0.14 -0.24 0.09 -0.10 -0.36 0.03 0.00 0.05 0.01 19 1 0.37 -0.34 0.22 0.13 -0.08 0.00 0.01 0.04 -0.08 28 29 30 A A A Frequencies -- 1037.4244 1054.7531 1106.1926 Red. masses -- 1.3558 1.2915 1.7956 Frc consts -- 0.8597 0.8465 1.2946 IR Inten -- 112.3118 6.1756 5.2022 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.10 0.11 -0.09 2 6 0.00 0.01 -0.01 0.01 -0.01 0.01 0.01 0.06 -0.01 3 6 0.00 0.00 0.00 0.02 -0.01 -0.04 0.02 -0.02 0.02 4 6 -0.03 0.01 0.04 0.00 0.00 0.01 0.01 0.04 0.00 5 6 0.01 -0.02 -0.01 0.00 0.00 0.00 0.03 -0.05 0.03 6 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.04 -0.16 0.02 7 1 -0.01 0.03 0.03 0.43 -0.23 -0.41 0.05 0.02 0.02 8 1 -0.01 -0.01 0.01 0.01 0.04 0.01 -0.03 0.32 -0.11 9 1 -0.02 0.01 0.00 0.04 -0.02 -0.02 0.46 0.25 0.25 10 6 0.00 0.02 0.00 -0.09 0.03 0.08 -0.01 0.01 -0.01 11 6 0.09 -0.01 -0.08 0.01 0.01 -0.02 0.00 -0.02 0.00 12 1 -0.07 0.00 0.07 0.00 0.00 -0.01 0.50 0.15 0.30 13 1 0.00 0.01 -0.04 0.00 0.00 0.00 0.07 -0.27 0.12 14 1 -0.39 0.06 0.52 -0.08 0.00 0.05 0.05 0.02 0.04 15 16 0.00 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 16 8 0.02 -0.07 0.00 -0.02 0.04 0.01 0.00 0.00 0.00 17 8 0.01 0.04 0.03 -0.01 -0.04 -0.03 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 -0.46 -0.05 0.56 -0.05 -0.01 0.08 -0.05 0.03 0.00 31 32 33 A A A Frequencies -- 1167.2240 1185.8272 1194.5085 Red. masses -- 1.3585 13.5040 1.0618 Frc consts -- 1.0905 11.1881 0.8927 IR Inten -- 6.3052 185.4490 2.8618 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.01 -0.07 0.03 0.00 -0.03 0.01 0.01 0.01 0.00 3 6 -0.05 0.05 -0.06 0.00 0.05 0.00 -0.02 0.03 -0.02 4 6 0.02 0.08 0.00 0.01 0.01 0.01 -0.01 -0.04 0.00 5 6 0.01 -0.06 0.02 0.01 -0.01 0.00 0.02 0.00 0.01 6 6 -0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 7 1 -0.16 -0.09 -0.07 -0.16 0.01 0.11 -0.03 -0.01 -0.01 8 1 0.13 0.54 -0.07 0.07 0.31 -0.04 0.14 0.62 -0.08 9 1 -0.27 -0.17 -0.14 -0.22 -0.11 -0.12 -0.25 -0.09 -0.15 10 6 0.00 -0.04 0.02 0.04 -0.07 -0.04 0.01 0.00 0.01 11 6 0.01 -0.05 0.01 0.00 -0.01 -0.03 0.00 0.01 0.00 12 1 0.28 0.06 0.16 0.05 0.02 0.07 -0.24 -0.12 -0.12 13 1 -0.31 0.38 -0.31 -0.05 0.08 -0.05 0.34 -0.41 0.34 14 1 0.18 0.03 0.09 -0.01 0.03 0.13 -0.02 -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 0.01 0.00 0.06 -0.34 0.05 0.00 0.00 0.00 17 8 0.00 0.02 0.01 -0.10 -0.45 -0.35 0.00 0.01 0.01 18 1 0.02 0.05 -0.02 -0.21 0.15 0.18 0.01 0.04 0.00 19 1 -0.05 0.04 -0.02 0.01 0.01 -0.04 0.03 -0.03 0.02 34 35 36 A A A Frequencies -- 1272.7693 1307.3506 1322.7684 Red. masses -- 1.3230 1.1620 1.1885 Frc consts -- 1.2628 1.1702 1.2253 IR Inten -- 1.4691 20.4498 25.6218 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 -0.01 -0.01 -0.01 -0.01 0.05 -0.02 2 6 0.00 0.03 -0.01 -0.04 0.02 -0.03 0.03 0.01 0.02 3 6 0.06 -0.05 0.06 0.03 -0.04 0.03 0.04 0.03 0.02 4 6 -0.04 -0.10 0.00 0.04 -0.02 0.03 0.03 0.06 0.01 5 6 -0.01 0.03 -0.01 0.03 0.03 0.01 -0.01 -0.04 0.00 6 6 -0.01 0.03 -0.01 0.01 -0.04 0.01 -0.01 -0.02 0.00 7 1 0.10 0.05 0.03 0.18 0.08 0.12 -0.47 -0.22 -0.32 8 1 -0.03 -0.08 0.00 0.03 0.19 -0.03 -0.07 -0.20 0.01 9 1 -0.54 -0.19 -0.31 -0.08 0.00 -0.05 -0.20 -0.07 -0.11 10 6 -0.01 0.03 -0.02 0.00 0.00 -0.01 0.02 0.02 0.00 11 6 -0.01 0.03 -0.01 0.02 0.00 0.01 0.02 -0.01 0.01 12 1 0.57 0.27 0.30 -0.07 -0.03 -0.04 -0.08 -0.06 -0.04 13 1 0.05 -0.04 0.04 -0.14 0.15 -0.13 0.05 -0.10 0.06 14 1 -0.07 0.00 -0.02 -0.52 -0.24 -0.34 -0.14 -0.08 -0.10 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 0.09 -0.11 0.05 -0.30 0.44 -0.26 -0.13 0.20 -0.10 37 38 39 A A A Frequencies -- 1359.2885 1382.5850 1446.7597 Red. masses -- 1.8926 1.9372 6.5341 Frc consts -- 2.0603 2.1818 8.0580 IR Inten -- 5.7220 10.9840 22.7269 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 0.00 -0.04 0.13 -0.06 0.06 -0.16 0.08 2 6 0.09 -0.04 0.07 0.05 0.03 0.03 -0.20 0.03 -0.15 3 6 -0.08 0.04 -0.07 0.06 -0.06 0.05 0.23 -0.24 0.22 4 6 0.04 0.09 0.01 0.04 0.09 -0.01 0.11 0.36 -0.02 5 6 -0.08 -0.10 -0.02 0.05 0.02 0.03 -0.17 -0.18 -0.06 6 6 -0.04 0.06 -0.04 0.01 -0.13 0.04 0.00 0.18 -0.05 7 1 0.24 0.08 0.20 0.26 0.08 0.18 0.22 0.05 0.11 8 1 -0.08 -0.42 0.06 -0.09 -0.17 -0.01 0.15 0.39 -0.01 9 1 -0.13 -0.11 -0.05 -0.46 -0.17 -0.25 0.01 0.05 0.00 10 6 -0.04 -0.07 0.00 -0.06 -0.06 -0.02 -0.05 0.00 -0.03 11 6 0.06 -0.03 0.04 -0.07 0.00 -0.05 -0.05 -0.03 -0.03 12 1 0.20 0.04 0.12 -0.43 -0.20 -0.22 0.05 -0.02 0.04 13 1 0.25 -0.31 0.25 -0.13 0.06 -0.11 0.26 -0.20 0.23 14 1 -0.14 -0.11 -0.10 0.23 0.15 0.15 0.23 0.12 0.10 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 0.01 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 0.06 0.42 -0.13 0.00 0.18 -0.07 -0.02 -0.11 0.01 19 1 -0.15 0.24 -0.11 0.04 -0.16 0.09 -0.06 0.04 -0.02 40 41 42 A A A Frequencies -- 1575.1780 1650.1181 1661.7719 Red. masses -- 8.4132 9.6647 9.8391 Frc consts -- 12.2991 15.5050 16.0085 IR Inten -- 116.2277 76.3103 9.7299 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.08 0.02 0.04 0.02 0.02 0.21 0.40 0.03 2 6 -0.14 -0.11 -0.05 0.04 0.00 0.02 -0.24 -0.29 -0.08 3 6 0.21 0.38 0.01 -0.35 -0.30 -0.11 -0.15 -0.17 -0.03 4 6 0.34 -0.20 0.24 0.43 -0.04 0.24 -0.08 0.02 -0.05 5 6 -0.16 0.00 -0.10 0.06 -0.05 0.06 -0.31 0.07 -0.22 6 6 0.09 -0.02 0.06 -0.13 0.04 -0.10 0.31 -0.18 0.25 7 1 -0.08 -0.16 0.05 -0.07 0.14 -0.12 -0.01 0.08 -0.06 8 1 0.07 0.08 0.01 0.00 -0.11 0.04 0.17 0.10 0.09 9 1 0.19 0.03 0.11 -0.07 -0.03 -0.03 -0.03 -0.19 0.05 10 6 -0.13 -0.25 -0.06 0.23 0.27 0.06 0.14 0.16 0.04 11 6 -0.21 0.10 -0.20 -0.32 0.07 -0.20 0.08 -0.01 0.05 12 1 0.21 0.13 0.09 0.11 -0.01 0.06 -0.05 0.15 -0.07 13 1 0.08 -0.02 0.05 -0.01 -0.10 0.02 0.18 0.03 0.11 14 1 -0.13 0.13 0.02 0.01 0.19 0.00 0.00 -0.04 0.00 15 16 0.00 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 0.00 16 8 -0.04 0.06 0.01 0.01 -0.01 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 -0.21 0.06 0.01 0.18 -0.04 0.10 0.11 -0.02 0.07 19 1 -0.16 -0.15 0.15 -0.15 -0.15 -0.03 0.05 0.04 0.02 43 44 45 A A A Frequencies -- 1735.5181 2708.0897 2717.1085 Red. masses -- 9.6088 1.0961 1.0949 Frc consts -- 17.0520 4.7362 4.7625 IR Inten -- 37.2274 39.7808 50.7655 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.32 0.09 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.32 -0.29 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.09 0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.09 -0.03 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 5 6 0.37 -0.01 0.24 0.00 0.00 0.00 0.00 0.01 0.00 6 6 -0.34 0.08 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 -0.02 0.01 -0.01 0.53 -0.29 0.00 0.00 0.00 8 1 0.08 -0.22 0.12 -0.01 0.00 -0.01 0.00 0.00 0.00 9 1 0.10 -0.13 0.10 0.01 -0.05 0.02 0.00 -0.01 0.00 10 6 -0.01 -0.02 0.00 0.05 -0.04 0.07 0.00 0.00 0.00 11 6 0.02 -0.01 0.02 0.00 0.00 0.00 -0.02 -0.08 -0.02 12 1 -0.04 -0.18 0.03 0.00 -0.01 0.00 0.01 -0.06 0.02 13 1 0.02 -0.26 0.08 0.00 0.00 0.00 0.01 0.02 0.00 14 1 0.00 -0.02 0.00 0.00 0.01 0.00 -0.16 0.53 -0.20 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 -0.55 -0.06 -0.56 0.01 0.00 0.00 19 1 0.01 -0.01 -0.01 0.00 0.01 0.00 0.44 0.52 0.42 46 47 48 A A A Frequencies -- 2744.2836 2747.3702 2756.1623 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7485 4.7576 4.7992 IR Inten -- 59.8091 53.2110 80.6224 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 -0.01 -0.01 0.00 0.03 0.00 0.02 2 6 0.00 -0.04 0.01 0.01 -0.05 0.02 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.03 0.01 -0.01 0.02 -0.01 0.01 -0.05 0.02 6 6 0.03 0.03 0.01 -0.03 -0.03 -0.01 -0.02 -0.03 0.00 7 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.04 8 1 0.30 -0.04 0.21 0.11 -0.02 0.08 -0.38 0.05 -0.27 9 1 -0.09 0.55 -0.22 -0.11 0.65 -0.26 -0.02 0.13 -0.05 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 12 1 -0.08 0.37 -0.15 0.07 -0.32 0.13 -0.15 0.69 -0.28 13 1 -0.37 -0.41 -0.13 0.38 0.43 0.13 0.25 0.28 0.09 14 1 -0.01 0.03 -0.01 0.00 0.00 0.00 0.02 -0.08 0.02 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 0.02 0.02 0.02 -0.02 -0.02 -0.02 0.06 0.08 0.06 49 50 51 A A A Frequencies -- 2761.7638 2765.5279 2775.9384 Red. masses -- 1.0580 1.0734 1.0533 Frc consts -- 4.7547 4.8368 4.7823 IR Inten -- 212.2087 202.7482 125.7491 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.01 -0.05 0.00 -0.03 -0.01 0.00 -0.01 2 6 0.00 0.01 0.00 -0.01 0.02 -0.01 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.01 0.01 -0.02 0.01 0.00 -0.01 0.00 6 6 -0.01 -0.01 0.00 -0.02 -0.02 -0.01 -0.01 -0.01 0.00 7 1 -0.04 0.61 -0.36 0.02 -0.24 0.14 0.01 -0.15 0.09 8 1 0.22 -0.03 0.16 0.59 -0.08 0.41 0.10 -0.01 0.07 9 1 0.01 -0.07 0.03 0.05 -0.29 0.12 0.01 -0.07 0.03 10 6 -0.03 -0.05 0.00 0.01 0.02 0.00 0.01 0.01 0.00 11 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.04 -0.02 0.04 12 1 -0.04 0.17 -0.07 -0.05 0.22 -0.09 -0.03 0.15 -0.06 13 1 0.14 0.16 0.05 0.21 0.23 0.07 0.08 0.09 0.03 14 1 -0.02 0.08 -0.03 0.05 -0.21 0.07 -0.17 0.70 -0.23 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 -0.14 0.00 -0.15 -0.09 0.00 -0.09 19 1 -0.03 -0.04 -0.03 0.10 0.13 0.09 -0.29 -0.39 -0.27 ------------------- - 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 -- 1088.902562226.145252619.56056 X 0.99948 0.01445 0.02898 Y -0.01348 0.99935 -0.03337 Z -0.02944 0.03296 0.99902 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07954 0.03891 0.03306 Rotational constants (GHZ): 1.65739 0.81070 0.68895 1 imaginary frequencies ignored. Zero-point vibrational energy 346557.4 (Joules/Mol) 82.82920 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.29 121.03 165.74 254.29 322.28 (Kelvin) 349.21 424.55 438.39 501.88 604.76 625.49 644.64 705.18 802.88 1011.23 1023.14 1075.83 1169.12 1182.58 1228.67 1286.31 1292.35 1365.04 1379.79 1384.16 1417.58 1492.62 1517.55 1591.56 1679.37 1706.14 1718.63 1831.23 1880.98 1903.17 1955.71 1989.23 2081.56 2266.33 2374.15 2390.92 2497.02 3896.33 3909.31 3948.41 3952.85 3965.50 3973.56 3978.97 3993.95 Zero-point correction= 0.131997 (Hartree/Particle) Thermal correction to Energy= 0.142191 Thermal correction to Enthalpy= 0.143135 Thermal correction to Gibbs Free Energy= 0.095967 Sum of electronic and zero-point Energies= 0.126589 Sum of electronic and thermal Energies= 0.136783 Sum of electronic and thermal Enthalpies= 0.137727 Sum of electronic and thermal Free Energies= 0.090558 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.226 38.188 99.275 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.449 32.226 27.780 Vibration 1 0.597 1.972 4.347 Vibration 2 0.601 1.960 3.792 Vibration 3 0.608 1.937 3.179 Vibration 4 0.628 1.871 2.363 Vibration 5 0.649 1.805 1.927 Vibration 6 0.659 1.775 1.783 Vibration 7 0.689 1.683 1.445 Vibration 8 0.696 1.665 1.391 Vibration 9 0.726 1.578 1.172 Vibration 10 0.783 1.426 0.891 Vibration 11 0.795 1.395 0.843 Vibration 12 0.807 1.365 0.802 Vibration 13 0.846 1.272 0.683 Vibration 14 0.914 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.722009D-44 -44.141457 -101.639462 Total V=0 0.373846D+17 16.572692 38.160035 Vib (Bot) 0.934967D-58 -58.029203 -133.617179 Vib (Bot) 1 0.325336D+01 0.512332 1.179688 Vib (Bot) 2 0.244666D+01 0.388574 0.894724 Vib (Bot) 3 0.177596D+01 0.249433 0.574341 Vib (Bot) 4 0.113766D+01 0.056012 0.128973 Vib (Bot) 5 0.881584D+00 -0.054736 -0.126035 Vib (Bot) 6 0.806878D+00 -0.093192 -0.214583 Vib (Bot) 7 0.646273D+00 -0.189584 -0.436533 Vib (Bot) 8 0.622484D+00 -0.205872 -0.474037 Vib (Bot) 9 0.529325D+00 -0.276277 -0.636152 Vib (Bot) 10 0.417639D+00 -0.379199 -0.873138 Vib (Bot) 11 0.399304D+00 -0.398696 -0.918032 Vib (Bot) 12 0.383353D+00 -0.416401 -0.958799 Vib (Bot) 13 0.338254D+00 -0.470757 -1.083959 Vib (Bot) 14 0.279054D+00 -0.554312 -1.276351 Vib (V=0) 0.484113D+03 2.684946 6.182318 Vib (V=0) 1 0.379156D+01 0.578817 1.332776 Vib (V=0) 2 0.299723D+01 0.476720 1.097688 Vib (V=0) 3 0.234500D+01 0.370143 0.852286 Vib (V=0) 4 0.174269D+01 0.241219 0.555428 Vib (V=0) 5 0.151350D+01 0.179983 0.414427 Vib (V=0) 6 0.144924D+01 0.161140 0.371038 Vib (V=0) 7 0.131711D+01 0.119622 0.275440 Vib (V=0) 8 0.129843D+01 0.113418 0.261154 Vib (V=0) 9 0.122814D+01 0.089247 0.205499 Vib (V=0) 10 0.115148D+01 0.061255 0.141046 Vib (V=0) 11 0.113988D+01 0.056858 0.130921 Vib (V=0) 12 0.113005D+01 0.053097 0.122259 Vib (V=0) 13 0.110367D+01 0.042839 0.098640 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 0.902053D+06 5.955232 13.712428 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003294 0.000001259 -0.000004258 2 6 -0.000003455 -0.000006054 -0.000004570 3 6 0.000000448 0.000001507 0.000028559 4 6 -0.000029446 0.000021562 -0.000039280 5 6 0.000002993 0.000003656 0.000003930 6 6 -0.000002206 0.000001560 -0.000000765 7 1 0.000015020 -0.000001789 -0.000011111 8 1 -0.000002277 -0.000000632 0.000002951 9 1 -0.000003762 0.000000889 0.000008543 10 6 -0.000017362 -0.000015041 -0.000014952 11 6 0.000038810 -0.000021984 0.000020729 12 1 0.000003658 -0.000000517 -0.000003753 13 1 0.000000782 -0.000000007 -0.000003432 14 1 0.000000946 -0.000004638 -0.000001973 15 16 -0.000022537 -0.000024311 0.000046497 16 8 0.000004725 0.000042394 0.000006831 17 8 -0.000005115 -0.000003485 -0.000015336 18 1 0.000009812 0.000000642 -0.000016842 19 1 0.000005673 0.000004987 -0.000001769 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046497 RMS 0.000015316 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 0.000078924 RMS 0.000016609 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 --- -0.03926 0.00559 0.00704 0.00854 0.01075 Eigenvalues --- 0.01450 0.01750 0.01965 0.02274 0.02312 Eigenvalues --- 0.02665 0.02763 0.02888 0.03060 0.03299 Eigenvalues --- 0.03446 0.06439 0.07430 0.08133 0.08680 Eigenvalues --- 0.09750 0.10322 0.10870 0.10939 0.11147 Eigenvalues --- 0.11328 0.13953 0.14789 0.14970 0.16477 Eigenvalues --- 0.19689 0.24024 0.26150 0.26252 0.26428 Eigenvalues --- 0.26930 0.27280 0.27437 0.28033 0.28418 Eigenvalues --- 0.31168 0.40350 0.41839 0.44146 0.46893 Eigenvalues --- 0.49349 0.60767 0.64170 0.67696 0.70869 Eigenvalues --- 0.89899 Eigenvectors required to have negative eigenvalues: R14 D28 D22 D19 D30 1 -0.70873 0.30547 -0.29614 -0.25682 0.23924 R20 R18 A27 R9 D29 1 -0.17543 0.14862 -0.13253 0.12605 -0.11679 Angle between quadratic step and forces= 74.56 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00106205 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55792 0.00000 0.00000 -0.00003 -0.00003 2.55789 R2 2.73751 0.00000 0.00000 0.00002 0.00002 2.73753 R3 2.05567 0.00000 0.00000 0.00000 0.00000 2.05568 R4 2.75829 0.00000 0.00000 0.00006 0.00006 2.75835 R5 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R6 2.75961 0.00000 0.00000 0.00003 0.00003 2.75963 R7 2.58607 -0.00001 0.00000 -0.00009 -0.00009 2.58598 R8 2.76010 0.00000 0.00000 0.00001 0.00001 2.76011 R9 2.59696 0.00005 0.00000 0.00006 0.00006 2.59701 R10 2.55874 0.00000 0.00000 -0.00001 -0.00001 2.55873 R11 2.05903 0.00000 0.00000 0.00001 0.00001 2.05905 R12 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R13 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R14 3.97315 -0.00003 0.00000 0.00098 0.00098 3.97413 R15 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R16 2.04599 0.00000 0.00000 0.00002 0.00002 2.04601 R17 2.04792 0.00000 0.00000 0.00002 0.00002 2.04794 R18 2.74352 0.00002 0.00000 0.00003 0.00003 2.74355 R19 2.69444 0.00002 0.00000 0.00007 0.00007 2.69451 R20 4.08282 -0.00002 0.00000 -0.00129 -0.00129 4.08153 A1 2.09828 0.00000 0.00000 -0.00001 -0.00001 2.09827 A2 2.12730 0.00000 0.00000 0.00002 0.00002 2.12732 A3 2.05758 0.00000 0.00000 -0.00001 -0.00001 2.05757 A4 2.12373 0.00000 0.00000 0.00004 0.00004 2.12377 A5 2.11795 0.00000 0.00000 0.00000 0.00000 2.11796 A6 2.04145 0.00000 0.00000 -0.00004 -0.00004 2.04141 A7 2.06090 0.00000 0.00000 -0.00003 -0.00003 2.06087 A8 2.10321 0.00001 0.00000 -0.00003 -0.00003 2.10318 A9 2.11239 -0.00002 0.00000 0.00005 0.00005 2.11244 A10 2.05204 0.00000 0.00000 0.00001 0.00001 2.05205 A11 2.12199 0.00001 0.00000 0.00009 0.00009 2.12208 A12 2.10234 -0.00001 0.00000 -0.00009 -0.00009 2.10224 A13 2.12230 0.00000 0.00000 0.00003 0.00003 2.12233 A14 2.04273 0.00000 0.00000 -0.00002 -0.00002 2.04271 A15 2.11815 0.00000 0.00000 -0.00001 -0.00001 2.11815 A16 2.10863 0.00000 0.00000 -0.00001 -0.00001 2.10862 A17 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A18 2.12095 0.00000 0.00000 0.00001 0.00001 2.12096 A19 2.13286 0.00001 0.00000 0.00007 0.00007 2.13293 A20 1.70392 -0.00006 0.00000 0.00036 0.00036 1.70428 A21 2.16402 0.00001 0.00000 0.00013 0.00013 2.16416 A22 1.74810 0.00003 0.00000 0.00009 0.00009 1.74819 A23 1.97872 -0.00002 0.00000 -0.00013 -0.00013 1.97860 A24 2.11785 0.00000 0.00000 0.00001 0.00001 2.11786 A25 2.14322 0.00000 0.00000 -0.00003 -0.00003 2.14319 A26 1.96294 0.00000 0.00000 0.00007 0.00007 1.96300 A27 2.27742 -0.00002 0.00000 -0.00027 -0.00027 2.27715 A28 2.11863 -0.00008 0.00000 -0.00046 -0.00046 2.11817 A29 1.98722 -0.00005 0.00000 -0.00024 -0.00024 1.98698 D1 -0.02340 0.00000 0.00000 0.00005 0.00005 -0.02336 D2 3.12923 0.00000 0.00000 0.00019 0.00019 3.12942 D3 3.12597 0.00000 0.00000 -0.00006 -0.00006 3.12592 D4 -0.00458 0.00000 0.00000 0.00008 0.00008 -0.00449 D5 -0.00211 0.00000 0.00000 0.00056 0.00056 -0.00155 D6 -3.13849 0.00000 0.00000 0.00054 0.00054 -3.13795 D7 3.13201 0.00000 0.00000 0.00066 0.00066 3.13267 D8 -0.00438 0.00000 0.00000 0.00064 0.00064 -0.00373 D9 0.03509 0.00000 0.00000 -0.00096 -0.00096 0.03413 D10 3.05393 -0.00001 0.00000 -0.00109 -0.00109 3.05284 D11 -3.11708 0.00000 0.00000 -0.00110 -0.00110 -3.11818 D12 -0.09824 -0.00001 0.00000 -0.00122 -0.00122 -0.09946 D13 -0.02168 0.00000 0.00000 0.00127 0.00127 -0.02041 D14 2.99519 -0.00001 0.00000 0.00130 0.00130 2.99649 D15 -3.03985 0.00001 0.00000 0.00140 0.00140 -3.03844 D16 -0.02297 0.00001 0.00000 0.00143 0.00143 -0.02154 D17 -0.10868 -0.00002 0.00000 -0.00048 -0.00048 -0.10916 D18 -1.97856 -0.00003 0.00000 -0.00087 -0.00087 -1.97943 D19 2.89203 0.00001 0.00000 0.00021 0.00021 2.89224 D20 2.90650 -0.00003 0.00000 -0.00062 -0.00062 2.90588 D21 1.03662 -0.00004 0.00000 -0.00100 -0.00100 1.03562 D22 -0.37598 -0.00001 0.00000 0.00008 0.00008 -0.37590 D23 -0.00234 0.00000 0.00000 -0.00072 -0.00072 -0.00306 D24 3.14088 0.00000 0.00000 -0.00088 -0.00088 3.14000 D25 -3.02068 0.00000 0.00000 -0.00077 -0.00077 -3.02145 D26 0.12253 0.00000 0.00000 -0.00093 -0.00093 0.12161 D27 -3.06013 0.00000 0.00000 -0.00039 -0.00039 -3.06052 D28 0.47177 0.00000 0.00000 -0.00057 -0.00057 0.47120 D29 -0.04681 0.00000 0.00000 -0.00035 -0.00035 -0.04716 D30 -2.79809 -0.00001 0.00000 -0.00053 -0.00053 -2.79862 D31 0.01492 0.00000 0.00000 -0.00020 -0.00020 0.01472 D32 -3.13208 0.00000 0.00000 -0.00019 -0.00019 -3.13227 D33 -3.12837 0.00000 0.00000 -0.00003 -0.00003 -3.12840 D34 0.00782 0.00000 0.00000 -0.00002 -0.00002 0.00780 D35 -0.69759 0.00002 0.00000 0.00031 0.00031 -0.69728 D36 -2.87519 0.00001 0.00000 0.00010 0.00010 -2.87509 D37 1.78143 0.00001 0.00000 0.00012 0.00012 1.78155 D38 2.34438 0.00000 0.00000 0.00013 0.00013 2.34451 Item Value Threshold Converged? 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57,-0.00000045,-0.00000151,-0.00002856,0.00002945,-0.00002156,0.000039 28,-0.00000299,-0.00000366,-0.00000393,0.00000221,-0.00000156,0.000000 76,-0.00001502,0.00000179,0.00001111,0.00000228,0.00000063,-0.00000295 ,0.00000376,-0.00000089,-0.00000854,0.00001736,0.00001504,0.00001495,- 0.00003881,0.00002198,-0.00002073,-0.00000366,0.00000052,0.00000375,-0 .00000078,0.,0.00000343,-0.00000095,0.00000464,0.00000197,0.00002254,0 .00002431,-0.00004650,-0.00000473,-0.00004239,-0.00000683,0.00000511,0 .00000348,0.00001534,-0.00000981,-0.00000064,0.00001684,-0.00000567,-0 .00000499,0.00000177|||@ THE MOST SERIOUS THREAT TO THE SURVIVAL OF MANKIND IS NOT NOW IGNORANCE IN THE TRADITIONAL SENSE, BUT A MORALLY NEUTRAL, AN INSENSITIVE OR INHIBITED HUMAN INTELLIGENCE. -- MARGO JEFFERSON IN NEWSWEEK, SEPTEMBER 2, 1974 Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 15 14:35:51 2016.