Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4316. 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-2017 ****************************************** %chk=H:\Labs\Year 3\Computational\Exercises\3\Extension\TS_endo_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.43807 0.04532 0. C -0.80568 1.2639 -0.51092 C -1.76667 -1.06707 -1.67586 C -0.92986 -1.15989 -0.59589 H 0.3195 -0.03195 0.78224 H -0.52238 -2.11321 -0.27104 H -2.00317 -1.93826 -2.2888 H -0.36666 2.18439 -0.11932 C -2.56229 0.1603 -1.92451 C -2.03049 1.41351 -1.32418 C -2.61433 2.61148 -1.481 C -3.69902 0.10172 -2.63368 H -3.51655 2.76665 -2.05339 H -2.23663 3.52026 -1.0376 H -4.33062 0.95777 -2.82376 H -4.07824 -0.80941 -3.07417 O -0.3111 -0.29388 -2.94468 S 0.41514 0.87937 -2.50557 O 1.77126 1.03036 -2.09509 Add virtual bond connecting atoms O17 and C3 Dist= 3.93D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3715 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4316 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0917 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.0924 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.4778 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3694 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0911 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.4837 calculate D2E/DX2 analytically ! ! R9 R(3,17) 2.08 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.0865 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.4879 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.3411 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.3419 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0797 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0794 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0807 calculate D2E/DX2 analytically ! ! R17 R(12,16) 1.0807 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.448 calculate D2E/DX2 analytically ! ! R19 R(18,19) 1.4249 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 120.0556 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.0514 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 118.4936 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 120.4901 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 121.1374 calculate D2E/DX2 analytically ! ! A6 A(8,2,10) 116.426 calculate D2E/DX2 analytically ! ! A7 A(4,3,7) 121.423 calculate D2E/DX2 analytically ! ! A8 A(4,3,9) 121.0604 calculate D2E/DX2 analytically ! ! A9 A(4,3,17) 94.5113 calculate D2E/DX2 analytically ! ! A10 A(7,3,9) 116.7512 calculate D2E/DX2 analytically ! ! A11 A(7,3,17) 96.0735 calculate D2E/DX2 analytically ! ! A12 A(9,3,17) 88.0244 calculate D2E/DX2 analytically ! ! A13 A(1,4,3) 118.7596 calculate D2E/DX2 analytically ! ! A14 A(1,4,6) 119.0386 calculate D2E/DX2 analytically ! ! A15 A(3,4,6) 121.6329 calculate D2E/DX2 analytically ! ! A16 A(3,9,10) 115.9441 calculate D2E/DX2 analytically ! ! A17 A(3,9,12) 120.466 calculate D2E/DX2 analytically ! ! A18 A(10,9,12) 123.581 calculate D2E/DX2 analytically ! ! A19 A(2,10,9) 115.6582 calculate D2E/DX2 analytically ! ! A20 A(2,10,11) 121.0177 calculate D2E/DX2 analytically ! ! A21 A(9,10,11) 123.319 calculate D2E/DX2 analytically ! ! A22 A(10,11,13) 123.6314 calculate D2E/DX2 analytically ! ! A23 A(10,11,14) 123.462 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 112.9029 calculate D2E/DX2 analytically ! ! A25 A(9,12,15) 123.6276 calculate D2E/DX2 analytically ! ! A26 A(9,12,16) 123.3516 calculate D2E/DX2 analytically ! ! A27 A(15,12,16) 113.0207 calculate D2E/DX2 analytically ! ! A28 A(3,17,18) 117.8512 calculate D2E/DX2 analytically ! ! A29 A(17,18,19) 130.5825 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) -174.5735 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) 21.8682 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,8) -1.9369 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,10) -165.4952 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) -0.0054 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,6) 171.4896 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,3) -172.8287 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,6) -1.3338 calculate D2E/DX2 analytically ! ! D9 D(1,2,10,9) -19.7485 calculate D2E/DX2 analytically ! ! D10 D(1,2,10,11) 159.4585 calculate D2E/DX2 analytically ! ! D11 D(8,2,10,9) 176.0562 calculate D2E/DX2 analytically ! ! D12 D(8,2,10,11) -4.7368 calculate D2E/DX2 analytically ! ! D13 D(7,3,4,1) 167.2363 calculate D2E/DX2 analytically ! ! D14 D(7,3,4,6) -4.0284 calculate D2E/DX2 analytically ! ! D15 D(9,3,4,1) -23.1111 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,6) 165.6241 calculate D2E/DX2 analytically ! ! D17 D(17,3,4,1) 67.2986 calculate D2E/DX2 analytically ! ! D18 D(17,3,4,6) -103.9661 calculate D2E/DX2 analytically ! ! D19 D(4,3,9,10) 23.7141 calculate D2E/DX2 analytically ! ! D20 D(4,3,9,12) -155.2367 calculate D2E/DX2 analytically ! ! D21 D(7,3,9,10) -166.1694 calculate D2E/DX2 analytically ! ! D22 D(7,3,9,12) 14.8798 calculate D2E/DX2 analytically ! ! D23 D(17,3,9,10) -70.363 calculate D2E/DX2 analytically ! ! D24 D(17,3,9,12) 110.6862 calculate D2E/DX2 analytically ! ! D25 D(4,3,17,18) -53.2428 calculate D2E/DX2 analytically ! ! D26 D(7,3,17,18) -175.5406 calculate D2E/DX2 analytically ! ! D27 D(9,3,17,18) 67.7634 calculate D2E/DX2 analytically ! ! D28 D(3,9,10,2) -2.3683 calculate D2E/DX2 analytically ! ! D29 D(3,9,10,11) 178.445 calculate D2E/DX2 analytically ! ! D30 D(12,9,10,2) 176.5462 calculate D2E/DX2 analytically ! ! D31 D(12,9,10,11) -2.6405 calculate D2E/DX2 analytically ! ! D32 D(3,9,12,15) 178.3721 calculate D2E/DX2 analytically ! ! D33 D(3,9,12,16) -1.5887 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,15) -0.4954 calculate D2E/DX2 analytically ! ! D35 D(10,9,12,16) 179.5438 calculate D2E/DX2 analytically ! ! D36 D(2,10,11,13) -179.0961 calculate D2E/DX2 analytically ! ! D37 D(2,10,11,14) 0.1566 calculate D2E/DX2 analytically ! ! D38 D(9,10,11,13) 0.0485 calculate D2E/DX2 analytically ! ! D39 D(9,10,11,14) 179.3012 calculate D2E/DX2 analytically ! ! D40 D(3,17,18,19) 109.6452 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.438066 0.045317 0.000000 2 6 0 -0.805683 1.263898 -0.510921 3 6 0 -1.766665 -1.067069 -1.675858 4 6 0 -0.929864 -1.159888 -0.595889 5 1 0 0.319499 -0.031950 0.782237 6 1 0 -0.522381 -2.113212 -0.271037 7 1 0 -2.003168 -1.938259 -2.288797 8 1 0 -0.366661 2.184387 -0.119322 9 6 0 -2.562292 0.160297 -1.924506 10 6 0 -2.030493 1.413509 -1.324180 11 6 0 -2.614330 2.611482 -1.481003 12 6 0 -3.699023 0.101715 -2.633682 13 1 0 -3.516551 2.766653 -2.053389 14 1 0 -2.236632 3.520262 -1.037597 15 1 0 -4.330623 0.957771 -2.823762 16 1 0 -4.078235 -0.809407 -3.074166 17 8 0 -0.311099 -0.293880 -2.944680 18 16 0 0.415136 0.879371 -2.505573 19 8 0 1.771261 1.030360 -2.095093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371540 0.000000 3 C 2.410618 2.777404 0.000000 4 C 1.431596 2.428452 1.369374 0.000000 5 H 1.091682 2.148840 3.386116 2.175404 0.000000 6 H 2.177112 3.397451 2.148530 1.086461 2.479879 7 H 3.409210 3.853391 1.091146 2.150298 4.296516 8 H 2.143585 1.092424 3.867141 3.424688 2.489131 9 C 2.868672 2.510345 1.483670 2.484539 3.958300 10 C 2.482182 1.477814 2.519236 2.892086 3.471139 11 C 3.676234 2.455249 3.779979 4.224226 4.551631 12 C 4.192052 3.772029 2.453057 3.662306 5.275878 13 H 4.593381 3.462122 4.231082 4.922700 5.530663 14 H 4.048048 2.723267 4.655304 4.879196 4.739600 15 H 4.894712 4.227073 3.462880 4.584000 5.967111 16 H 4.840649 4.645257 2.713855 4.022056 5.900538 17 O 2.966870 2.931632 2.080001 2.578693 3.788954 18 S 2.775157 2.369999 3.039295 3.100725 3.413114 19 O 3.200133 3.033938 4.134234 3.786935 3.393397 6 7 8 9 10 6 H 0.000000 7 H 2.508923 0.000000 8 H 4.303095 4.937711 0.000000 9 C 3.473333 2.202105 3.489473 0.000000 10 C 3.977596 3.487919 2.194145 1.487865 0.000000 11 C 5.306882 4.661136 2.662443 2.491528 1.341864 12 C 4.536413 2.675138 4.665208 1.341089 2.493911 13 H 5.996242 4.947923 3.741852 2.778545 2.138016 14 H 5.938207 5.604949 2.474789 3.490276 2.136125 15 H 5.518156 3.753695 4.952936 2.138135 2.783351 16 H 4.711851 2.489380 5.609785 2.135445 3.492428 17 O 3.240830 2.448931 3.758662 2.512947 2.915049 18 S 3.850668 3.719439 2.829924 3.117657 2.768049 19 O 4.297676 4.805885 3.131479 4.423324 3.898005 11 12 13 14 15 11 C 0.000000 12 C 2.967180 0.000000 13 H 1.079679 2.733483 0.000000 14 H 1.079419 4.046299 1.799431 0.000000 15 H 2.735585 1.080685 2.127967 3.760524 0.000000 16 H 4.047674 1.080727 3.761074 5.126904 1.802587 17 O 3.986020 3.425090 4.520640 4.678923 4.211630 18 S 3.636979 4.188969 4.384571 4.020091 4.757060 19 O 4.702176 5.574627 5.565735 4.835402 6.145666 16 17 18 19 16 H 0.000000 17 O 3.804451 0.000000 18 S 4.833803 1.448016 0.000000 19 O 6.209664 2.609910 1.424909 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.556136 -0.462792 1.729198 2 6 0 0.188519 0.755789 1.218277 3 6 0 -0.772463 -1.575178 0.053340 4 6 0 0.064338 -1.667997 1.133309 5 1 0 1.313701 -0.540059 2.511435 6 1 0 0.471821 -2.621321 1.458161 7 1 0 -1.008966 -2.446368 -0.559599 8 1 0 0.627541 1.676278 1.609876 9 6 0 -1.568090 -0.347812 -0.195308 10 6 0 -1.036291 0.905400 0.405018 11 6 0 -1.620128 2.103373 0.248195 12 6 0 -2.704821 -0.406394 -0.904484 13 1 0 -2.522349 2.258544 -0.324191 14 1 0 -1.242430 3.012153 0.691601 15 1 0 -3.336421 0.449662 -1.094564 16 1 0 -3.084033 -1.317516 -1.344968 17 8 0 0.683103 -0.801989 -1.215482 18 16 0 1.409338 0.371262 -0.776375 19 8 0 2.765463 0.522251 -0.365895 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5236705 0.9353607 0.8579498 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 346.7561723550 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.454624327568E-02 A.U. after 20 cycles NFock= 19 Conv=0.63D-08 -V/T= 1.0001 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=1.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.99D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.74D-04 Max=3.75D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.73D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.35D-05 Max=3.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.44D-06 Max=8.47D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.77D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.43D-07 Max=4.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=8.69D-08 Max=7.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=1.81D-08 Max=1.90D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.99D-09 Max=3.89D-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 -- -1.17477 -1.10888 -1.07908 -1.01849 -0.99520 Alpha occ. eigenvalues -- -0.90459 -0.84747 -0.77321 -0.74290 -0.72063 Alpha occ. eigenvalues -- -0.63526 -0.61074 -0.60053 -0.58123 -0.54386 Alpha occ. eigenvalues -- -0.54241 -0.52978 -0.52411 -0.51373 -0.49354 Alpha occ. eigenvalues -- -0.47514 -0.45580 -0.44095 -0.43626 -0.42816 Alpha occ. eigenvalues -- -0.40480 -0.38090 -0.34703 -0.31821 Alpha virt. eigenvalues -- -0.03361 -0.01253 0.01680 0.02646 0.04515 Alpha virt. eigenvalues -- 0.08286 0.10147 0.13344 0.13456 0.14863 Alpha virt. eigenvalues -- 0.16201 0.17446 0.18747 0.19406 0.20317 Alpha virt. eigenvalues -- 0.20880 0.21101 0.21260 0.21645 0.22052 Alpha virt. eigenvalues -- 0.22167 0.22564 0.23355 0.28252 0.29210 Alpha virt. eigenvalues -- 0.29730 0.30322 0.33429 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.030553 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.305753 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.946196 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.304029 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.851378 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.832452 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.852072 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.830999 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.987611 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.913296 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.392256 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.335133 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.837946 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.839491 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841082 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841301 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.619847 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.817344 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.621261 Mulliken charges: 1 1 C -0.030553 2 C -0.305753 3 C 0.053804 4 C -0.304029 5 H 0.148622 6 H 0.167548 7 H 0.147928 8 H 0.169001 9 C 0.012389 10 C 0.086704 11 C -0.392256 12 C -0.335133 13 H 0.162054 14 H 0.160509 15 H 0.158918 16 H 0.158699 17 O -0.619847 18 S 1.182656 19 O -0.621261 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.118069 2 C -0.136752 3 C 0.201733 4 C -0.136481 9 C 0.012389 10 C 0.086704 11 C -0.069694 12 C -0.017516 17 O -0.619847 18 S 1.182656 19 O -0.621261 APT charges: 1 1 C -0.030553 2 C -0.305753 3 C 0.053804 4 C -0.304029 5 H 0.148622 6 H 0.167548 7 H 0.147928 8 H 0.169001 9 C 0.012389 10 C 0.086704 11 C -0.392256 12 C -0.335133 13 H 0.162054 14 H 0.160509 15 H 0.158918 16 H 0.158699 17 O -0.619847 18 S 1.182656 19 O -0.621261 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.118069 2 C -0.136752 3 C 0.201733 4 C -0.136481 9 C 0.012389 10 C 0.086704 11 C -0.069694 12 C -0.017516 17 O -0.619847 18 S 1.182656 19 O -0.621261 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2287 Y= 0.5040 Z= 0.2427 Tot= 2.2979 N-N= 3.467561723550D+02 E-N=-6.217542294782D+02 KE=-3.449363406714D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 91.047 12.488 96.084 29.566 4.069 62.701 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 -0.000009813 -0.000033601 -0.000013029 2 6 -0.003529000 0.001141716 0.005760479 3 6 -0.006098508 -0.003269700 0.005321834 4 6 0.000007562 0.000013904 0.000024232 5 1 0.000007830 0.000006274 0.000003776 6 1 -0.000008463 -0.000007346 0.000001043 7 1 0.000003193 0.000009389 0.000007865 8 1 -0.000003923 -0.000008520 -0.000002743 9 6 0.000008034 0.000011541 -0.000009114 10 6 -0.000020628 -0.000003544 -0.000003310 11 6 0.000006296 0.000001362 0.000010403 12 6 0.000007526 0.000004570 0.000003997 13 1 -0.000000871 -0.000000302 -0.000001763 14 1 -0.000003635 -0.000004531 -0.000002881 15 1 0.000001548 -0.000002985 0.000000057 16 1 -0.000001497 0.000000940 0.000002094 17 8 0.006081941 0.003270020 -0.005340739 18 16 0.003599465 -0.001134503 -0.005756234 19 8 -0.000047057 0.000005315 -0.000005965 ------------------------------------------------------------------- Cartesian Forces: Max 0.006098508 RMS 0.002080550 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018526136 RMS 0.003163971 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01351 0.00174 0.00578 0.01048 0.01178 Eigenvalues --- 0.01702 0.01805 0.01934 0.01994 0.02089 Eigenvalues --- 0.02309 0.02844 0.03748 0.04392 0.04468 Eigenvalues --- 0.04564 0.06917 0.07923 0.08528 0.08585 Eigenvalues --- 0.08942 0.10183 0.10506 0.10694 0.10805 Eigenvalues --- 0.10949 0.13778 0.13950 0.14897 0.15544 Eigenvalues --- 0.17958 0.19205 0.25995 0.26332 0.26850 Eigenvalues --- 0.26925 0.27279 0.27925 0.27946 0.28085 Eigenvalues --- 0.33375 0.37079 0.37795 0.39288 0.46146 Eigenvalues --- 0.49689 0.57529 0.61646 0.74909 0.75672 Eigenvalues --- 0.77511 Eigenvectors required to have negative eigenvalues: R9 D2 D9 D15 D19 1 -0.76684 0.22071 -0.21638 -0.21197 0.20009 D10 D4 D20 D16 R18 1 -0.18495 0.17931 0.16937 -0.16673 0.11222 RFO step: Lambda0=6.526990211D-03 Lambda=-2.17241250D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.729 Iteration 1 RMS(Cart)= 0.05396653 RMS(Int)= 0.00808538 Iteration 2 RMS(Cart)= 0.01225363 RMS(Int)= 0.00067557 Iteration 3 RMS(Cart)= 0.00001199 RMS(Int)= 0.00067554 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00067554 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59184 0.00011 0.00000 0.02395 0.02414 2.61597 R2 2.70533 0.00102 0.00000 -0.02965 -0.02960 2.67573 R3 2.06298 0.00001 0.00000 0.00061 0.00061 2.06359 R4 2.06438 -0.00001 0.00000 -0.00121 -0.00121 2.06317 R5 2.79266 0.00032 0.00000 0.00046 0.00065 2.79331 R6 2.58774 0.00093 0.00000 0.02818 0.02804 2.61578 R7 2.06197 -0.00001 0.00000 -0.00060 -0.00060 2.06136 R8 2.80373 0.00071 0.00000 0.00927 0.00903 2.81276 R9 3.93063 0.01431 0.00000 -0.27374 -0.27374 3.65689 R10 2.05311 0.00000 0.00000 -0.00157 -0.00157 2.05155 R11 2.81166 0.00102 0.00000 0.00036 0.00030 2.81196 R12 2.53429 -0.00001 0.00000 -0.00202 -0.00202 2.53227 R13 2.53576 0.00000 0.00000 -0.00114 -0.00114 2.53462 R14 2.04030 0.00000 0.00000 -0.00063 -0.00063 2.03967 R15 2.03981 -0.00001 0.00000 -0.00029 -0.00029 2.03952 R16 2.04220 0.00000 0.00000 0.00074 0.00074 2.04294 R17 2.04228 0.00000 0.00000 0.00008 0.00008 2.04236 R18 2.73635 -0.00088 0.00000 0.03335 0.03335 2.76971 R19 2.69269 -0.00005 0.00000 0.00755 0.00755 2.70023 A1 2.09536 0.00042 0.00000 -0.00454 -0.00591 2.08945 A2 2.11275 -0.00007 0.00000 -0.00912 -0.00848 2.10426 A3 2.06810 -0.00018 0.00000 0.01174 0.01233 2.08044 A4 2.10295 0.00052 0.00000 -0.00712 -0.00782 2.09513 A5 2.11425 -0.00079 0.00000 -0.01697 -0.01937 2.09488 A6 2.03202 0.00044 0.00000 0.00130 0.00039 2.03240 A7 2.11923 0.00102 0.00000 0.00126 0.00079 2.12002 A8 2.11290 -0.00231 0.00000 -0.02641 -0.02988 2.08302 A9 1.64953 0.00463 0.00000 0.06171 0.06266 1.71219 A10 2.03769 0.00087 0.00000 0.01005 0.00961 2.04730 A11 1.67680 -0.00672 0.00000 -0.02173 -0.02213 1.65467 A12 1.53632 0.00420 0.00000 0.04405 0.04509 1.58141 A13 2.07275 0.00134 0.00000 -0.01032 -0.01206 2.06068 A14 2.07761 -0.00019 0.00000 0.01583 0.01658 2.09420 A15 2.12289 -0.00090 0.00000 -0.00837 -0.00761 2.11528 A16 2.02361 0.00112 0.00000 -0.00877 -0.01046 2.01315 A17 2.10253 -0.00051 0.00000 0.00185 0.00270 2.10523 A18 2.15690 -0.00063 0.00000 0.00694 0.00778 2.16468 A19 2.01862 0.00045 0.00000 -0.00848 -0.00979 2.00883 A20 2.11216 -0.00024 0.00000 0.00722 0.00787 2.12003 A21 2.15232 -0.00022 0.00000 0.00130 0.00195 2.15427 A22 2.15777 0.00000 0.00000 0.00051 0.00051 2.15828 A23 2.15482 0.00000 0.00000 -0.00071 -0.00071 2.15410 A24 1.97053 0.00000 0.00000 0.00020 0.00020 1.97073 A25 2.15771 0.00000 0.00000 -0.00175 -0.00176 2.15595 A26 2.15289 0.00000 0.00000 0.00149 0.00149 2.15439 A27 1.97258 0.00000 0.00000 0.00026 0.00026 1.97284 A28 2.05689 0.01853 0.00000 0.03576 0.03576 2.09266 A29 2.27909 0.00003 0.00000 -0.02975 -0.02975 2.24935 D1 -3.04688 -0.00061 0.00000 0.00529 0.00557 -3.04131 D2 0.38167 -0.00140 0.00000 0.09913 0.09894 0.48061 D3 -0.03380 0.00082 0.00000 -0.01143 -0.01107 -0.04488 D4 -2.88844 0.00002 0.00000 0.08241 0.08230 -2.80613 D5 -0.00009 0.00093 0.00000 0.00892 0.00908 0.00899 D6 2.99306 0.00271 0.00000 -0.01303 -0.01310 2.97995 D7 -3.01643 -0.00046 0.00000 0.02671 0.02699 -2.98944 D8 -0.02328 0.00132 0.00000 0.00476 0.00481 -0.01847 D9 -0.34468 0.00155 0.00000 -0.08587 -0.08550 -0.43018 D10 2.78308 0.00036 0.00000 -0.08298 -0.08276 2.70032 D11 3.07276 0.00076 0.00000 0.00551 0.00577 3.07853 D12 -0.08267 -0.00043 0.00000 0.00840 0.00852 -0.07416 D13 2.91882 0.00245 0.00000 -0.02284 -0.02288 2.89594 D14 -0.07031 0.00055 0.00000 -0.00243 -0.00255 -0.07286 D15 -0.40337 -0.00021 0.00000 -0.12298 -0.12218 -0.52554 D16 2.89069 -0.00211 0.00000 -0.10257 -0.10185 2.78884 D17 1.17458 0.00730 0.00000 -0.03643 -0.03686 1.13772 D18 -1.81455 0.00540 0.00000 -0.01602 -0.01653 -1.83108 D19 0.41389 0.00034 0.00000 0.12826 0.12754 0.54143 D20 -2.70939 0.00162 0.00000 0.12658 0.12600 -2.58339 D21 -2.90020 -0.00217 0.00000 0.03195 0.03167 -2.86854 D22 0.25970 -0.00089 0.00000 0.03027 0.03013 0.28984 D23 -1.22807 -0.00757 0.00000 0.02994 0.03025 -1.19781 D24 1.93184 -0.00629 0.00000 0.02827 0.02872 1.96056 D25 -0.92926 0.00141 0.00000 0.05501 0.05434 -0.87493 D26 -3.06376 0.00064 0.00000 0.04636 0.04628 -3.01749 D27 1.18269 -0.00057 0.00000 0.03209 0.03285 1.21554 D28 -0.04133 -0.00125 0.00000 -0.02386 -0.02386 -0.06519 D29 3.11445 -0.00004 0.00000 -0.02687 -0.02671 3.08774 D30 3.08131 -0.00258 0.00000 -0.02220 -0.02233 3.05898 D31 -0.04609 -0.00136 0.00000 -0.02521 -0.02519 -0.07128 D32 3.11318 -0.00068 0.00000 -0.00284 -0.00292 3.11026 D33 -0.02773 -0.00068 0.00000 0.00039 0.00031 -0.02742 D34 -0.00865 0.00068 0.00000 -0.00446 -0.00439 -0.01303 D35 3.13363 0.00068 0.00000 -0.00124 -0.00116 3.13247 D36 -3.12582 0.00064 0.00000 -0.00441 -0.00434 -3.13016 D37 0.00273 0.00064 0.00000 -0.00493 -0.00485 -0.00212 D38 0.00085 -0.00064 0.00000 -0.00137 -0.00145 -0.00060 D39 3.12940 -0.00064 0.00000 -0.00189 -0.00196 3.12743 D40 1.91367 -0.00001 0.00000 -0.07193 -0.07193 1.84174 Item Value Threshold Converged? Maximum Force 0.018526 0.000450 NO RMS Force 0.003164 0.000300 NO Maximum Displacement 0.218596 0.001800 NO RMS Displacement 0.055905 0.001200 NO Predicted change in Energy= 2.554164D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.456902 0.052666 -0.003556 2 6 0 -0.778237 1.276507 -0.565055 3 6 0 -1.701505 -1.033050 -1.746402 4 6 0 -0.931819 -1.140024 -0.600896 5 1 0 0.266494 -0.011356 0.811966 6 1 0 -0.563594 -2.102251 -0.258657 7 1 0 -1.906491 -1.898758 -2.377616 8 1 0 -0.339502 2.193104 -0.165871 9 6 0 -2.551556 0.172678 -1.944178 10 6 0 -2.025392 1.428439 -1.343816 11 6 0 -2.628361 2.619337 -1.474849 12 6 0 -3.713767 0.087379 -2.605724 13 1 0 -3.544276 2.768737 -2.025999 14 1 0 -2.253396 3.527769 -1.028791 15 1 0 -4.380420 0.925749 -2.752144 16 1 0 -4.083048 -0.828355 -3.045190 17 8 0 -0.347913 -0.296049 -2.916614 18 16 0 0.437299 0.864156 -2.485867 19 8 0 1.796506 0.914684 -2.047959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384314 0.000000 3 C 2.401110 2.753553 0.000000 4 C 1.415935 2.421672 1.384213 0.000000 5 H 1.092005 2.155514 3.385576 2.169337 0.000000 6 H 2.172585 3.399405 2.156714 1.085632 2.491410 7 H 3.397871 3.826309 1.090826 2.163885 4.296229 8 H 2.149792 1.091781 3.842030 3.413184 2.486572 9 C 2.857970 2.503014 1.488449 2.480150 3.946087 10 C 2.479760 1.478156 2.515135 2.888743 3.460223 11 C 3.669842 2.460463 3.777927 4.216023 4.531032 12 C 4.168891 3.767717 2.458250 3.642127 5.247173 13 H 4.582488 3.465845 4.234095 4.912664 5.504991 14 H 4.044111 2.731176 4.649797 4.870108 4.718435 15 H 4.869395 4.228724 3.467708 4.559401 5.930839 16 H 4.814215 4.637163 2.720385 4.000244 5.870575 17 O 2.935880 2.861458 1.935144 2.532942 3.789572 18 S 2.760431 2.310213 2.953080 3.073164 3.416343 19 O 3.162358 2.993196 4.015058 3.709391 3.373079 6 7 8 9 10 6 H 0.000000 7 H 2.516897 0.000000 8 H 4.302197 4.908218 0.000000 9 C 3.459520 2.212425 3.483917 0.000000 10 C 3.972430 3.486133 2.194194 1.488026 0.000000 11 C 5.294883 4.663612 2.670950 2.492451 1.341261 12 C 4.497420 2.694999 4.666114 1.340020 2.498292 13 H 5.977833 4.958981 3.749934 2.780596 2.137471 14 H 5.928377 5.602399 2.487760 3.490483 2.135044 15 H 5.473064 3.773386 4.962258 2.136508 2.789667 16 H 4.666276 2.515714 5.606587 2.135359 3.495961 17 O 3.220810 2.299644 3.709789 2.453850 2.874280 18 S 3.842111 3.624743 2.784224 3.115257 2.772642 19 O 4.227715 4.662223 3.120760 4.412141 3.920034 11 12 13 14 15 11 C 0.000000 12 C 2.977885 0.000000 13 H 1.079346 2.748544 0.000000 14 H 1.079266 4.056561 1.799146 0.000000 15 H 2.751260 1.081079 2.150122 3.776862 0.000000 16 H 4.058160 1.080771 3.777313 5.137052 1.803105 17 O 3.972230 3.401859 4.516951 4.670795 4.216747 18 S 3.674384 4.224819 4.437550 4.056815 4.825465 19 O 4.776374 5.599879 5.653490 4.926319 6.216946 16 17 18 19 16 H 0.000000 17 O 3.775065 0.000000 18 S 4.859112 1.465665 0.000000 19 O 6.213036 2.611316 1.428902 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.558964 -0.340457 1.740096 2 6 0 0.196777 0.841777 1.117627 3 6 0 -0.667979 -1.553455 0.070194 4 6 0 0.114372 -1.576657 1.211874 5 1 0 1.290934 -0.339765 2.550463 6 1 0 0.513806 -2.508116 1.601017 7 1 0 -0.852722 -2.457247 -0.511985 8 1 0 0.611656 1.790754 1.463031 9 6 0 -1.554963 -0.385223 -0.182741 10 6 0 -1.060985 0.915581 0.344625 11 6 0 -1.699992 2.079756 0.156609 12 6 0 -2.719801 -0.539479 -0.826953 13 1 0 -2.624636 2.172818 -0.392353 14 1 0 -1.348206 3.021235 0.549901 15 1 0 -3.412175 0.270148 -1.010944 16 1 0 -3.065632 -1.487729 -1.213333 17 8 0 0.653111 -0.841031 -1.151262 18 16 0 1.407375 0.362855 -0.790819 19 8 0 2.768218 0.476177 -0.370073 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5617407 0.9388897 0.8584317 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 347.8143616063 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\Extension\TS_endo_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999560 0.027618 -0.002101 -0.010636 Ang= 3.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.656315759352E-02 A.U. after 16 cycles NFock= 15 Conv=0.83D-08 -V/T= 1.0002 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 0.000496597 -0.004363237 -0.000147347 2 6 -0.000815437 0.002892802 -0.000146975 3 6 -0.002696571 0.000512782 -0.002184815 4 6 0.004019350 0.000906711 0.003518704 5 1 -0.000211834 -0.000066912 0.000101865 6 1 -0.000155184 0.000066808 0.000304839 7 1 -0.000656734 -0.000594651 0.000149468 8 1 0.000012024 0.000056389 0.000036609 9 6 -0.001276391 0.000536193 -0.000653968 10 6 0.000067674 -0.000072264 -0.000143576 11 6 0.000059302 -0.000083987 -0.000141687 12 6 0.000110525 0.000084949 0.000155155 13 1 0.000022020 0.000000468 -0.000024414 14 1 0.000009241 -0.000013835 -0.000003952 15 1 0.000030860 0.000008600 -0.000042646 16 1 -0.000001656 0.000004124 0.000023554 17 8 -0.000451809 -0.002991188 -0.002186504 18 16 0.001354290 0.002976223 0.001124652 19 8 0.000083733 0.000140026 0.000261040 ------------------------------------------------------------------- Cartesian Forces: Max 0.004363237 RMS 0.001320938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004201092 RMS 0.000789288 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03121 0.00211 0.00623 0.01062 0.01263 Eigenvalues --- 0.01704 0.01805 0.01934 0.01993 0.02109 Eigenvalues --- 0.02321 0.02843 0.03796 0.04391 0.04467 Eigenvalues --- 0.04566 0.06924 0.07896 0.08528 0.08585 Eigenvalues --- 0.08968 0.10171 0.10490 0.10691 0.10803 Eigenvalues --- 0.10929 0.13749 0.13934 0.14896 0.15535 Eigenvalues --- 0.17953 0.19182 0.25995 0.26332 0.26850 Eigenvalues --- 0.26925 0.27276 0.27921 0.27946 0.28085 Eigenvalues --- 0.33288 0.37044 0.37762 0.39282 0.46139 Eigenvalues --- 0.49690 0.57484 0.61575 0.74906 0.75670 Eigenvalues --- 0.77512 Eigenvectors required to have negative eigenvalues: R9 D2 D9 D15 D19 1 -0.77226 0.21080 -0.20090 -0.19436 0.18796 D4 D10 D16 D20 R18 1 0.17760 -0.16739 -0.16395 0.16046 0.14100 RFO step: Lambda0=2.564460242D-07 Lambda=-2.38617387D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02072960 RMS(Int)= 0.00013598 Iteration 2 RMS(Cart)= 0.00024493 RMS(Int)= 0.00002275 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00002275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61597 0.00303 0.00000 0.00742 0.00743 2.62340 R2 2.67573 -0.00204 0.00000 -0.00811 -0.00809 2.66764 R3 2.06359 -0.00006 0.00000 -0.00001 -0.00001 2.06358 R4 2.06317 0.00007 0.00000 -0.00011 -0.00011 2.06306 R5 2.79331 0.00061 0.00000 -0.00015 -0.00017 2.79315 R6 2.61578 0.00420 0.00000 0.00851 0.00853 2.62431 R7 2.06136 0.00051 0.00000 0.00140 0.00140 2.06276 R8 2.81276 0.00093 0.00000 0.00069 0.00069 2.81345 R9 3.65689 0.00122 0.00000 0.00509 0.00509 3.66199 R10 2.05155 -0.00002 0.00000 -0.00055 -0.00055 2.05100 R11 2.81196 0.00034 0.00000 -0.00009 -0.00011 2.81186 R12 2.53227 -0.00019 0.00000 -0.00050 -0.00050 2.53177 R13 2.53462 -0.00011 0.00000 0.00015 0.00015 2.53477 R14 2.03967 -0.00001 0.00000 -0.00012 -0.00012 2.03955 R15 2.03952 -0.00001 0.00000 0.00004 0.00004 2.03956 R16 2.04294 -0.00001 0.00000 0.00024 0.00024 2.04318 R17 2.04236 -0.00001 0.00000 0.00012 0.00012 2.04248 R18 2.76971 0.00364 0.00000 0.01072 0.01072 2.78043 R19 2.70023 0.00016 0.00000 0.00179 0.00179 2.70202 A1 2.08945 0.00005 0.00000 0.00185 0.00182 2.09127 A2 2.10426 0.00007 0.00000 -0.00341 -0.00341 2.10085 A3 2.08044 -0.00008 0.00000 0.00268 0.00268 2.08311 A4 2.09513 0.00000 0.00000 -0.00267 -0.00265 2.09248 A5 2.09488 0.00011 0.00000 0.00275 0.00271 2.09759 A6 2.03240 -0.00003 0.00000 0.00049 0.00051 2.03291 A7 2.12002 -0.00023 0.00000 -0.00353 -0.00353 2.11649 A8 2.08302 0.00020 0.00000 0.00103 0.00101 2.08404 A9 1.71219 -0.00050 0.00000 -0.01158 -0.01158 1.70061 A10 2.04730 0.00001 0.00000 -0.00106 -0.00115 2.04615 A11 1.65467 0.00042 0.00000 0.01145 0.01144 1.66611 A12 1.58141 0.00015 0.00000 0.01395 0.01395 1.59536 A13 2.06068 -0.00016 0.00000 -0.00129 -0.00132 2.05936 A14 2.09420 -0.00007 0.00000 0.00371 0.00368 2.09788 A15 2.11528 0.00028 0.00000 -0.00033 -0.00036 2.11492 A16 2.01315 -0.00043 0.00000 -0.00135 -0.00141 2.01174 A17 2.10523 0.00034 0.00000 0.00059 0.00061 2.10584 A18 2.16468 0.00009 0.00000 0.00068 0.00071 2.16539 A19 2.00883 0.00050 0.00000 0.00091 0.00083 2.00966 A20 2.12003 -0.00017 0.00000 0.00067 0.00070 2.12073 A21 2.15427 -0.00033 0.00000 -0.00152 -0.00149 2.15278 A22 2.15828 0.00000 0.00000 0.00026 0.00026 2.15854 A23 2.15410 -0.00001 0.00000 -0.00024 -0.00025 2.15386 A24 1.97073 0.00001 0.00000 -0.00001 -0.00001 1.97072 A25 2.15595 0.00000 0.00000 -0.00029 -0.00029 2.15566 A26 2.15439 0.00000 0.00000 0.00027 0.00027 2.15466 A27 1.97284 0.00001 0.00000 0.00002 0.00002 1.97286 A28 2.09266 -0.00192 0.00000 -0.01038 -0.01038 2.08228 A29 2.24935 0.00045 0.00000 -0.00546 -0.00546 2.24389 D1 -3.04131 -0.00011 0.00000 -0.00578 -0.00577 -3.04708 D2 0.48061 -0.00037 0.00000 -0.00760 -0.00759 0.47302 D3 -0.04488 0.00017 0.00000 0.00338 0.00337 -0.04151 D4 -2.80613 -0.00009 0.00000 0.00155 0.00154 -2.80459 D5 0.00899 -0.00005 0.00000 -0.00539 -0.00539 0.00359 D6 2.97995 0.00030 0.00000 0.00815 0.00817 2.98812 D7 -2.98944 -0.00034 0.00000 -0.01391 -0.01393 -3.00337 D8 -0.01847 0.00001 0.00000 -0.00037 -0.00037 -0.01884 D9 -0.43018 0.00031 0.00000 0.02164 0.02164 -0.40853 D10 2.70032 0.00028 0.00000 0.02714 0.02716 2.72748 D11 3.07853 0.00006 0.00000 0.02057 0.02057 3.09910 D12 -0.07416 0.00003 0.00000 0.02608 0.02608 -0.04807 D13 2.89594 0.00030 0.00000 0.01877 0.01877 2.91471 D14 -0.07286 -0.00002 0.00000 0.00465 0.00465 -0.06821 D15 -0.52554 0.00026 0.00000 0.00373 0.00374 -0.52180 D16 2.78884 -0.00006 0.00000 -0.01039 -0.01038 2.77846 D17 1.13772 0.00018 0.00000 0.01347 0.01346 1.15118 D18 -1.83108 -0.00013 0.00000 -0.00065 -0.00066 -1.83174 D19 0.54143 -0.00027 0.00000 0.01071 0.01071 0.55214 D20 -2.58339 -0.00022 0.00000 0.01555 0.01556 -2.56783 D21 -2.86854 -0.00035 0.00000 -0.00412 -0.00412 -2.87266 D22 0.28984 -0.00030 0.00000 0.00072 0.00072 0.29056 D23 -1.19781 0.00020 0.00000 0.01596 0.01595 -1.18186 D24 1.96056 0.00025 0.00000 0.02080 0.02080 1.98135 D25 -0.87493 -0.00060 0.00000 -0.03029 -0.03028 -0.90521 D26 -3.01749 -0.00036 0.00000 -0.02700 -0.02691 -3.04440 D27 1.21554 -0.00042 0.00000 -0.02796 -0.02806 1.18748 D28 -0.06519 -0.00008 0.00000 -0.02176 -0.02175 -0.08694 D29 3.08774 -0.00005 0.00000 -0.02740 -0.02739 3.06034 D30 3.05898 -0.00013 0.00000 -0.02679 -0.02678 3.03219 D31 -0.07128 -0.00010 0.00000 -0.03243 -0.03243 -0.10370 D32 3.11026 0.00002 0.00000 -0.00284 -0.00285 3.10742 D33 -0.02742 -0.00001 0.00000 -0.00327 -0.00328 -0.03069 D34 -0.01303 0.00007 0.00000 0.00246 0.00246 -0.01057 D35 3.13247 0.00005 0.00000 0.00203 0.00203 3.13451 D36 -3.13016 -0.00001 0.00000 -0.00624 -0.00624 -3.13639 D37 -0.00212 0.00002 0.00000 -0.00560 -0.00560 -0.00772 D38 -0.00060 -0.00004 0.00000 -0.00025 -0.00025 -0.00085 D39 3.12743 -0.00001 0.00000 0.00039 0.00039 3.12783 D40 1.84174 -0.00042 0.00000 0.01492 0.01492 1.85666 Item Value Threshold Converged? Maximum Force 0.004201 0.000450 NO RMS Force 0.000789 0.000300 NO Maximum Displacement 0.067165 0.001800 NO RMS Displacement 0.020688 0.001200 NO Predicted change in Energy=-1.205153D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.455432 0.041157 -0.007324 2 6 0 -0.781553 1.271974 -0.560457 3 6 0 -1.699059 -1.032298 -1.757375 4 6 0 -0.922467 -1.146006 -0.611717 5 1 0 0.261156 -0.022480 0.814206 6 1 0 -0.558163 -2.110766 -0.273362 7 1 0 -1.913031 -1.899290 -2.385114 8 1 0 -0.349574 2.185631 -0.147557 9 6 0 -2.554393 0.171895 -1.944168 10 6 0 -2.022495 1.427294 -1.348256 11 6 0 -2.613612 2.622163 -1.496816 12 6 0 -3.726554 0.084164 -2.587045 13 1 0 -3.521715 2.774727 -2.059775 14 1 0 -2.235439 3.531285 -1.054837 15 1 0 -4.397481 0.921218 -2.721945 16 1 0 -4.100534 -0.831980 -3.021813 17 8 0 -0.330279 -0.298695 -2.916466 18 16 0 0.430293 0.881141 -2.475607 19 8 0 1.784453 0.950227 -2.021790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388244 0.000000 3 C 2.400333 2.753924 0.000000 4 C 1.411655 2.422624 1.388725 0.000000 5 H 1.091997 2.156977 3.387507 2.167148 0.000000 6 H 2.170738 3.402242 2.160331 1.085340 2.492995 7 H 3.397620 3.829691 1.091565 2.166469 4.299436 8 H 2.151659 1.091724 3.842875 3.412251 2.484700 9 C 2.859038 2.503556 1.488815 2.485049 3.946356 10 C 2.484987 1.478069 2.514276 2.893860 3.463112 11 C 3.679391 2.460938 3.776160 4.224034 4.538639 12 C 4.166179 3.767092 2.458775 3.643918 5.242300 13 H 4.592064 3.466224 4.231662 4.921900 5.513097 14 H 4.055454 2.731792 4.648393 4.878248 4.728166 15 H 4.866562 4.227291 3.468155 4.560942 5.924342 16 H 4.810019 4.636866 2.721399 4.000910 5.864696 17 O 2.931598 2.867303 1.937839 2.525962 3.787348 18 S 2.753634 2.299809 2.951482 3.068121 3.415846 19 O 3.146675 2.970422 4.016861 3.702690 3.362955 6 7 8 9 10 6 H 0.000000 7 H 2.517913 0.000000 8 H 4.303296 4.913007 0.000000 9 C 3.462235 2.212598 3.484849 0.000000 10 C 3.977126 3.486147 2.194405 1.487970 0.000000 11 C 5.303048 4.660839 2.671503 2.491474 1.341342 12 C 4.495503 2.695131 4.665968 1.339756 2.498483 13 H 5.986814 4.953801 3.750479 2.779174 2.137638 14 H 5.937735 5.600423 2.488058 3.489720 2.134998 15 H 5.470726 3.773753 4.961025 2.136210 2.789927 16 H 4.662367 2.515891 5.606872 2.135330 3.496192 17 O 3.212713 2.312864 3.720094 2.472550 2.881304 18 S 3.844273 3.637328 2.780234 3.113489 2.754155 19 O 4.232556 4.682215 3.097264 4.408788 3.895393 11 12 13 14 15 11 C 0.000000 12 C 2.978032 0.000000 13 H 1.079282 2.749382 0.000000 14 H 1.079289 4.056320 1.799107 0.000000 15 H 2.752516 1.081203 2.154282 3.777052 0.000000 16 H 4.058035 1.080834 3.777417 5.136697 1.803275 17 O 3.969940 3.433625 4.512771 4.665195 4.250665 18 S 3.640679 4.234025 4.401926 4.018455 4.834221 19 O 4.734336 5.607207 5.611209 4.874053 6.221524 16 17 18 19 16 H 0.000000 17 O 3.809240 0.000000 18 S 4.874579 1.471340 0.000000 19 O 6.229717 2.613875 1.429850 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.567034 -0.392647 1.725097 2 6 0 0.209350 0.811293 1.133650 3 6 0 -0.682051 -1.550994 0.034057 4 6 0 0.113630 -1.609155 1.170748 5 1 0 1.296923 -0.413522 2.537061 6 1 0 0.501216 -2.554263 1.537508 7 1 0 -0.888895 -2.443763 -0.558981 8 1 0 0.630035 1.746997 1.506939 9 6 0 -1.562801 -0.370263 -0.182099 10 6 0 -1.045976 0.915317 0.360330 11 6 0 -1.661837 2.092976 0.178575 12 6 0 -2.742580 -0.502622 -0.803027 13 1 0 -2.581002 2.208456 -0.375184 14 1 0 -1.294421 3.024200 0.581924 15 1 0 -3.431228 0.316532 -0.957140 16 1 0 -3.105563 -1.440526 -1.198986 17 8 0 0.655039 -0.834357 -1.171697 18 16 0 1.399585 0.374373 -0.785090 19 8 0 2.758832 0.484670 -0.355264 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5624046 0.9436070 0.8580281 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 347.8384079054 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\Extension\TS_endo_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 -0.009957 -0.001984 0.003672 Ang= -1.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644448598922E-02 A.U. after 15 cycles NFock= 14 Conv=0.77D-08 -V/T= 1.0002 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 0.000081496 -0.000848492 0.000309002 2 6 -0.000206210 0.000589981 -0.000656453 3 6 -0.000074984 0.000143191 -0.000836879 4 6 0.000672203 0.000230369 0.000829616 5 1 0.000019747 -0.000019613 -0.000005699 6 1 0.000031717 -0.000023790 -0.000004483 7 1 0.000013223 -0.000009510 -0.000008784 8 1 0.000001607 0.000015011 0.000035217 9 6 0.000007488 0.000104016 -0.000185359 10 6 -0.000096281 -0.000021733 0.000203829 11 6 0.000005889 -0.000023197 -0.000032185 12 6 0.000072943 0.000022085 -0.000069074 13 1 0.000009062 0.000002653 -0.000007346 14 1 -0.000001475 -0.000001431 -0.000000307 15 1 0.000004665 0.000007480 -0.000007548 16 1 -0.000003768 -0.000004052 -0.000001258 17 8 -0.001287619 -0.000976903 -0.000184310 18 16 0.000532484 0.000788077 0.000713185 19 8 0.000217814 0.000025857 -0.000091163 ------------------------------------------------------------------- Cartesian Forces: Max 0.001287619 RMS 0.000369743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001226902 RMS 0.000218120 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.03497 0.00284 0.00901 0.01065 0.01217 Eigenvalues --- 0.01700 0.01811 0.01935 0.01980 0.02098 Eigenvalues --- 0.02378 0.02847 0.03836 0.04411 0.04485 Eigenvalues --- 0.04713 0.06965 0.07910 0.08528 0.08584 Eigenvalues --- 0.08962 0.10161 0.10494 0.10693 0.10804 Eigenvalues --- 0.10930 0.13750 0.13924 0.14895 0.15547 Eigenvalues --- 0.17957 0.19176 0.25994 0.26332 0.26850 Eigenvalues --- 0.26925 0.27275 0.27921 0.27945 0.28085 Eigenvalues --- 0.32989 0.37038 0.37762 0.39276 0.46125 Eigenvalues --- 0.49689 0.57483 0.61564 0.74863 0.75661 Eigenvalues --- 0.77492 Eigenvectors required to have negative eigenvalues: R9 D19 D2 D20 D15 1 0.77048 -0.20303 -0.19056 -0.18472 0.17865 D4 D16 D9 R18 D12 1 -0.16897 0.16830 0.15180 -0.15144 -0.11889 RFO step: Lambda0=2.302542175D-05 Lambda=-2.78996117D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00669380 RMS(Int)= 0.00002489 Iteration 2 RMS(Cart)= 0.00004967 RMS(Int)= 0.00000441 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000441 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62340 0.00081 0.00000 -0.00074 -0.00074 2.62266 R2 2.66764 -0.00029 0.00000 0.00102 0.00102 2.66866 R3 2.06358 0.00001 0.00000 -0.00005 -0.00005 2.06352 R4 2.06306 0.00003 0.00000 -0.00005 -0.00005 2.06301 R5 2.79315 -0.00007 0.00000 -0.00042 -0.00042 2.79273 R6 2.62431 0.00088 0.00000 -0.00069 -0.00069 2.62362 R7 2.06276 0.00001 0.00000 -0.00004 -0.00004 2.06272 R8 2.81345 0.00006 0.00000 -0.00044 -0.00045 2.81301 R9 3.66199 -0.00070 0.00000 0.01276 0.01276 3.67475 R10 2.05100 0.00003 0.00000 0.00015 0.00015 2.05114 R11 2.81186 -0.00009 0.00000 0.00007 0.00007 2.81192 R12 2.53177 -0.00003 0.00000 0.00013 0.00013 2.53190 R13 2.53477 -0.00002 0.00000 0.00009 0.00009 2.53486 R14 2.03955 0.00000 0.00000 0.00004 0.00004 2.03959 R15 2.03956 0.00000 0.00000 -0.00002 -0.00002 2.03954 R16 2.04318 0.00000 0.00000 -0.00007 -0.00007 2.04311 R17 2.04248 0.00001 0.00000 -0.00002 -0.00002 2.04246 R18 2.78043 0.00123 0.00000 -0.00041 -0.00041 2.78002 R19 2.70202 0.00018 0.00000 -0.00046 -0.00046 2.70156 A1 2.09127 -0.00009 0.00000 0.00004 0.00004 2.09131 A2 2.10085 0.00006 0.00000 0.00048 0.00049 2.10133 A3 2.08311 0.00002 0.00000 -0.00044 -0.00044 2.08268 A4 2.09248 -0.00008 0.00000 0.00023 0.00023 2.09271 A5 2.09759 0.00013 0.00000 0.00129 0.00128 2.09887 A6 2.03291 -0.00005 0.00000 0.00011 0.00011 2.03302 A7 2.11649 0.00005 0.00000 -0.00062 -0.00062 2.11586 A8 2.08404 0.00011 0.00000 0.00285 0.00283 2.08686 A9 1.70061 -0.00005 0.00000 0.00041 0.00042 1.70103 A10 2.04615 -0.00013 0.00000 -0.00032 -0.00033 2.04583 A11 1.66611 0.00009 0.00000 0.00124 0.00124 1.66734 A12 1.59536 -0.00017 0.00000 -0.00845 -0.00845 1.58691 A13 2.05936 -0.00015 0.00000 0.00118 0.00117 2.06053 A14 2.09788 0.00007 0.00000 -0.00076 -0.00075 2.09713 A15 2.11492 0.00008 0.00000 -0.00019 -0.00019 2.11474 A16 2.01174 0.00002 0.00000 0.00052 0.00051 2.01225 A17 2.10584 0.00000 0.00000 -0.00004 -0.00004 2.10580 A18 2.16539 -0.00002 0.00000 -0.00044 -0.00043 2.16496 A19 2.00966 0.00001 0.00000 0.00109 0.00108 2.01075 A20 2.12073 0.00002 0.00000 -0.00069 -0.00069 2.12004 A21 2.15278 -0.00003 0.00000 -0.00039 -0.00039 2.15239 A22 2.15854 0.00000 0.00000 -0.00008 -0.00008 2.15846 A23 2.15386 0.00000 0.00000 0.00011 0.00011 2.15397 A24 1.97072 0.00000 0.00000 -0.00003 -0.00003 1.97069 A25 2.15566 -0.00001 0.00000 0.00009 0.00009 2.15575 A26 2.15466 0.00000 0.00000 -0.00011 -0.00011 2.15455 A27 1.97286 0.00000 0.00000 0.00002 0.00002 1.97288 A28 2.08228 -0.00017 0.00000 -0.00124 -0.00124 2.08104 A29 2.24389 -0.00002 0.00000 0.00142 0.00142 2.24530 D1 -3.04708 0.00000 0.00000 -0.00051 -0.00051 -3.04759 D2 0.47302 0.00002 0.00000 -0.00546 -0.00546 0.46756 D3 -0.04151 -0.00004 0.00000 0.00019 0.00019 -0.04132 D4 -2.80459 -0.00002 0.00000 -0.00476 -0.00476 -2.80935 D5 0.00359 -0.00003 0.00000 -0.00068 -0.00067 0.00292 D6 2.98812 -0.00004 0.00000 0.00093 0.00093 2.98905 D7 -3.00337 0.00000 0.00000 -0.00144 -0.00144 -3.00481 D8 -0.01884 -0.00001 0.00000 0.00016 0.00016 -0.01867 D9 -0.40853 -0.00007 0.00000 0.00223 0.00223 -0.40630 D10 2.72748 0.00000 0.00000 0.00355 0.00355 2.73103 D11 3.09910 -0.00005 0.00000 -0.00257 -0.00257 3.09653 D12 -0.04807 0.00003 0.00000 -0.00125 -0.00125 -0.04933 D13 2.91471 -0.00001 0.00000 0.00175 0.00176 2.91647 D14 -0.06821 0.00000 0.00000 0.00019 0.00019 -0.06802 D15 -0.52180 0.00009 0.00000 0.00921 0.00922 -0.51259 D16 2.77846 0.00010 0.00000 0.00765 0.00765 2.78611 D17 1.15118 -0.00011 0.00000 0.00016 0.00016 1.15134 D18 -1.83174 -0.00010 0.00000 -0.00141 -0.00141 -1.83315 D19 0.55214 -0.00007 0.00000 -0.01195 -0.01195 0.54019 D20 -2.56783 -0.00010 0.00000 -0.01392 -0.01393 -2.58176 D21 -2.87266 0.00006 0.00000 -0.00486 -0.00486 -2.87752 D22 0.29056 0.00003 0.00000 -0.00684 -0.00684 0.28372 D23 -1.18186 0.00006 0.00000 -0.00790 -0.00789 -1.18976 D24 1.98135 0.00003 0.00000 -0.00987 -0.00986 1.97149 D25 -0.90521 0.00026 0.00000 0.01323 0.01323 -0.89198 D26 -3.04440 0.00020 0.00000 0.01352 0.01352 -3.03088 D27 1.18748 0.00035 0.00000 0.01477 0.01476 1.20225 D28 -0.08694 0.00008 0.00000 0.00590 0.00591 -0.08104 D29 3.06034 0.00000 0.00000 0.00456 0.00456 3.06491 D30 3.03219 0.00011 0.00000 0.00796 0.00796 3.04015 D31 -0.10370 0.00004 0.00000 0.00662 0.00662 -0.09709 D32 3.10742 0.00003 0.00000 0.00205 0.00205 3.10947 D33 -0.03069 0.00002 0.00000 0.00159 0.00159 -0.02910 D34 -0.01057 -0.00001 0.00000 -0.00011 -0.00011 -0.01068 D35 3.13451 -0.00002 0.00000 -0.00058 -0.00058 3.13393 D36 -3.13639 -0.00005 0.00000 -0.00026 -0.00026 -3.13665 D37 -0.00772 -0.00004 0.00000 -0.00052 -0.00052 -0.00824 D38 -0.00085 0.00003 0.00000 0.00117 0.00117 0.00032 D39 3.12783 0.00004 0.00000 0.00091 0.00091 3.12874 D40 1.85666 0.00033 0.00000 -0.00538 -0.00538 1.85127 Item Value Threshold Converged? Maximum Force 0.001227 0.000450 NO RMS Force 0.000218 0.000300 YES Maximum Displacement 0.022581 0.001800 NO RMS Displacement 0.006711 0.001200 NO Predicted change in Energy=-2.445495D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.452760 0.043142 -0.006226 2 6 0 -0.783983 1.273357 -0.556677 3 6 0 -1.702832 -1.033710 -1.750952 4 6 0 -0.920149 -1.145013 -0.609652 5 1 0 0.267156 -0.020082 0.812382 6 1 0 -0.552336 -2.108980 -0.272586 7 1 0 -1.918316 -1.902020 -2.376307 8 1 0 -0.352597 2.187760 -0.144874 9 6 0 -2.555133 0.171596 -1.942484 10 6 0 -2.024800 1.426776 -1.344628 11 6 0 -2.616896 2.621230 -1.493055 12 6 0 -3.723177 0.085886 -2.593222 13 1 0 -3.524977 2.773100 -2.056279 14 1 0 -2.239845 3.530563 -1.050578 15 1 0 -4.391266 0.924263 -2.733597 16 1 0 -4.096044 -0.829812 -3.029853 17 8 0 -0.338118 -0.293452 -2.921858 18 16 0 0.431779 0.878481 -2.476845 19 8 0 1.788415 0.938277 -2.029929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387853 0.000000 3 C 2.401324 2.755564 0.000000 4 C 1.412192 2.422779 1.388360 0.000000 5 H 1.091969 2.156896 3.388064 2.167336 0.000000 6 H 2.170827 3.402142 2.159957 1.085419 2.492432 7 H 3.398352 3.831551 1.091543 2.165748 4.299502 8 H 2.151428 1.091700 3.844540 3.412552 2.484955 9 C 2.861043 2.504258 1.488578 2.486578 3.948588 10 C 2.485372 1.477847 2.514509 2.893880 3.463980 11 C 3.679767 2.460312 3.776323 4.224208 4.539750 12 C 4.170132 3.767820 2.458599 3.647825 5.247107 13 H 4.592811 3.465702 4.231459 4.922344 5.514650 14 H 4.055422 2.731017 4.648817 4.878219 4.728928 15 H 4.871012 4.227687 3.467986 4.565270 5.930148 16 H 4.814342 4.637851 2.721144 4.005375 5.869919 17 O 2.937235 2.871893 1.944594 2.531840 3.792841 18 S 2.753936 2.306740 2.956342 3.067352 3.413727 19 O 3.149525 2.983284 4.019374 3.700487 3.363244 6 7 8 9 10 6 H 0.000000 7 H 2.516819 0.000000 8 H 4.303276 4.914984 0.000000 9 C 3.464215 2.212154 3.485324 0.000000 10 C 3.977311 3.486630 2.194258 1.488006 0.000000 11 C 5.303475 4.661324 2.670681 2.491286 1.341390 12 C 4.500781 2.693761 4.666165 1.339826 2.498291 13 H 5.987727 4.953840 3.749679 2.778735 2.137655 14 H 5.937795 5.601241 2.486991 3.489636 2.135094 15 H 5.476726 3.772402 4.960722 2.136294 2.789609 16 H 4.668690 2.513813 5.607338 2.135321 3.496030 17 O 3.218800 2.319944 3.724012 2.467913 2.879538 18 S 3.840855 3.642011 2.787032 3.115585 2.759950 19 O 4.225299 4.682641 3.114253 4.411559 3.904981 11 12 13 14 15 11 C 0.000000 12 C 2.976944 0.000000 13 H 1.079305 2.747492 0.000000 14 H 1.079277 4.055345 1.799098 0.000000 15 H 2.750824 1.081168 2.151143 3.775443 0.000000 16 H 4.057009 1.080823 3.775571 5.135745 1.803247 17 O 3.966066 3.422064 4.506555 4.662761 4.236305 18 S 3.646838 4.231478 4.407082 4.025586 4.830091 19 O 4.746296 5.605490 5.621335 4.889371 6.219631 16 17 18 19 16 H 0.000000 17 O 3.797545 0.000000 18 S 4.870858 1.471124 0.000000 19 O 6.225178 2.614353 1.429606 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.569720 -0.383432 1.727904 2 6 0 0.203797 0.817235 1.135762 3 6 0 -0.680701 -1.553384 0.044449 4 6 0 0.120183 -1.603743 1.177407 5 1 0 1.302272 -0.399558 2.537535 6 1 0 0.513827 -2.545870 1.545610 7 1 0 -0.885769 -2.449601 -0.543945 8 1 0 0.620681 1.755895 1.505809 9 6 0 -1.561939 -0.374936 -0.180375 10 6 0 -1.051034 0.913471 0.361056 11 6 0 -1.671312 2.088324 0.175847 12 6 0 -2.736831 -0.510741 -0.809914 13 1 0 -2.590332 2.198824 -0.379211 14 1 0 -1.308202 3.021936 0.577544 15 1 0 -3.425123 0.307063 -0.972320 16 1 0 -3.095536 -1.450395 -1.205589 17 8 0 0.650814 -0.829735 -1.174094 18 16 0 1.400889 0.374751 -0.785755 19 8 0 2.762019 0.480850 -0.361678 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5609174 0.9416026 0.8580483 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 347.7447634684 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\Extension\TS_endo_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001405 0.000015 -0.001102 Ang= 0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644218680407E-02 A.U. after 15 cycles NFock= 14 Conv=0.21D-08 -V/T= 1.0002 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 -0.000002752 0.000098060 0.000074710 2 6 -0.000027500 -0.000040574 0.000071239 3 6 -0.000208417 -0.000025104 0.000106779 4 6 -0.000023631 -0.000048719 -0.000073625 5 1 0.000024955 -0.000009859 -0.000013131 6 1 0.000030027 -0.000006551 -0.000024151 7 1 0.000036637 0.000039380 -0.000018878 8 1 0.000018577 -0.000004694 -0.000038306 9 6 0.000056354 -0.000002956 0.000051291 10 6 0.000060199 -0.000031642 -0.000030078 11 6 -0.000012071 0.000009913 0.000016706 12 6 0.000015051 0.000011328 -0.000057938 13 1 -0.000002253 0.000000367 0.000003810 14 1 0.000001122 0.000000591 -0.000002840 15 1 -0.000000505 -0.000000255 -0.000002315 16 1 -0.000001573 0.000000261 0.000000467 17 8 0.000103930 -0.000087522 0.000003130 18 16 -0.000022016 0.000090450 -0.000089568 19 8 -0.000046133 0.000007528 0.000022699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000208417 RMS 0.000050867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000140936 RMS 0.000035966 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03830 0.00321 0.01043 0.01074 0.01243 Eigenvalues --- 0.01709 0.01812 0.01934 0.01990 0.02102 Eigenvalues --- 0.02397 0.02854 0.03788 0.04416 0.04490 Eigenvalues --- 0.04821 0.06961 0.07907 0.08528 0.08585 Eigenvalues --- 0.08998 0.10162 0.10496 0.10694 0.10804 Eigenvalues --- 0.10932 0.13753 0.13942 0.14895 0.15546 Eigenvalues --- 0.17957 0.19194 0.25994 0.26331 0.26850 Eigenvalues --- 0.26925 0.27275 0.27922 0.27946 0.28085 Eigenvalues --- 0.32975 0.37047 0.37769 0.39279 0.46114 Eigenvalues --- 0.49689 0.57488 0.61562 0.74880 0.75665 Eigenvalues --- 0.77498 Eigenvectors required to have negative eigenvalues: R9 D19 D20 D2 D15 1 -0.75390 0.21481 0.20544 0.19090 -0.18896 D16 D4 D9 R18 D23 1 -0.17710 0.17319 -0.15026 0.14549 0.12194 RFO step: Lambda0=4.536078840D-07 Lambda=-2.95169886D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00411061 RMS(Int)= 0.00000797 Iteration 2 RMS(Cart)= 0.00001586 RMS(Int)= 0.00000071 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62266 -0.00006 0.00000 0.00040 0.00040 2.62306 R2 2.66866 0.00006 0.00000 -0.00043 -0.00043 2.66822 R3 2.06352 0.00001 0.00000 0.00000 0.00000 2.06352 R4 2.06301 -0.00001 0.00000 0.00001 0.00001 2.06302 R5 2.79273 0.00000 0.00000 -0.00007 -0.00007 2.79266 R6 2.62362 -0.00001 0.00000 0.00051 0.00051 2.62413 R7 2.06272 -0.00003 0.00000 -0.00002 -0.00002 2.06270 R8 2.81301 -0.00005 0.00000 0.00007 0.00007 2.81307 R9 3.67475 0.00007 0.00000 -0.00545 -0.00545 3.66930 R10 2.05114 0.00001 0.00000 0.00000 0.00000 2.05114 R11 2.81192 0.00002 0.00000 -0.00002 -0.00002 2.81190 R12 2.53190 0.00002 0.00000 0.00001 0.00001 2.53192 R13 2.53486 0.00001 0.00000 0.00000 0.00000 2.53486 R14 2.03959 0.00000 0.00000 -0.00002 -0.00002 2.03957 R15 2.03954 0.00000 0.00000 0.00001 0.00001 2.03955 R16 2.04311 0.00000 0.00000 0.00002 0.00002 2.04313 R17 2.04246 0.00000 0.00000 0.00002 0.00002 2.04248 R18 2.78002 0.00002 0.00000 0.00076 0.00076 2.78079 R19 2.70156 -0.00004 0.00000 0.00019 0.00019 2.70175 A1 2.09131 -0.00005 0.00000 -0.00029 -0.00029 2.09102 A2 2.10133 0.00003 0.00000 -0.00003 -0.00003 2.10131 A3 2.08268 0.00001 0.00000 0.00023 0.00023 2.08290 A4 2.09271 0.00000 0.00000 -0.00014 -0.00014 2.09257 A5 2.09887 0.00001 0.00000 -0.00048 -0.00049 2.09838 A6 2.03302 0.00000 0.00000 0.00005 0.00006 2.03308 A7 2.11586 -0.00004 0.00000 -0.00022 -0.00022 2.11564 A8 2.08686 0.00001 0.00000 0.00012 0.00012 2.08698 A9 1.70103 0.00005 0.00000 -0.00054 -0.00054 1.70049 A10 2.04583 0.00004 0.00000 0.00004 0.00004 2.04586 A11 1.66734 -0.00002 0.00000 -0.00060 -0.00060 1.66674 A12 1.58691 -0.00007 0.00000 0.00145 0.00145 1.58836 A13 2.06053 0.00004 0.00000 -0.00019 -0.00019 2.06033 A14 2.09713 -0.00002 0.00000 0.00031 0.00031 2.09744 A15 2.11474 -0.00002 0.00000 -0.00026 -0.00026 2.11448 A16 2.01225 -0.00003 0.00000 -0.00011 -0.00012 2.01213 A17 2.10580 0.00002 0.00000 0.00004 0.00004 2.10584 A18 2.16496 0.00001 0.00000 0.00010 0.00011 2.16506 A19 2.01075 0.00003 0.00000 -0.00013 -0.00013 2.01061 A20 2.12004 -0.00002 0.00000 0.00007 0.00007 2.12012 A21 2.15239 -0.00001 0.00000 0.00006 0.00006 2.15245 A22 2.15846 0.00000 0.00000 0.00007 0.00007 2.15853 A23 2.15397 0.00000 0.00000 -0.00007 -0.00007 2.15390 A24 1.97069 0.00000 0.00000 0.00000 0.00000 1.97068 A25 2.15575 0.00000 0.00000 -0.00001 -0.00001 2.15574 A26 2.15455 0.00000 0.00000 0.00001 0.00001 2.15456 A27 1.97288 0.00000 0.00000 0.00000 0.00000 1.97288 A28 2.08104 -0.00001 0.00000 0.00038 0.00038 2.08142 A29 2.24530 0.00004 0.00000 -0.00066 -0.00066 2.24465 D1 -3.04759 0.00003 0.00000 0.00032 0.00032 -3.04727 D2 0.46756 -0.00001 0.00000 0.00206 0.00206 0.46962 D3 -0.04132 -0.00001 0.00000 -0.00044 -0.00044 -0.04176 D4 -2.80935 -0.00004 0.00000 0.00130 0.00130 -2.80806 D5 0.00292 -0.00002 0.00000 0.00110 0.00110 0.00402 D6 2.98905 -0.00004 0.00000 0.00009 0.00009 2.98915 D7 -3.00481 0.00001 0.00000 0.00187 0.00187 -3.00293 D8 -0.01867 -0.00001 0.00000 0.00087 0.00087 -0.01781 D9 -0.40630 0.00001 0.00000 -0.00500 -0.00500 -0.41130 D10 2.73103 0.00001 0.00000 -0.00506 -0.00506 2.72597 D11 3.09653 -0.00003 0.00000 -0.00329 -0.00329 3.09324 D12 -0.04933 -0.00003 0.00000 -0.00335 -0.00335 -0.05267 D13 2.91647 -0.00003 0.00000 -0.00100 -0.00100 2.91547 D14 -0.06802 -0.00002 0.00000 -0.00004 -0.00004 -0.06806 D15 -0.51259 0.00003 0.00000 -0.00128 -0.00128 -0.51386 D16 2.78611 0.00005 0.00000 -0.00032 -0.00032 2.78580 D17 1.15134 -0.00003 0.00000 0.00012 0.00012 1.15146 D18 -1.83315 -0.00001 0.00000 0.00108 0.00108 -1.83207 D19 0.54019 -0.00003 0.00000 -0.00178 -0.00178 0.53840 D20 -2.58176 -0.00004 0.00000 -0.00321 -0.00321 -2.58496 D21 -2.87752 0.00002 0.00000 -0.00209 -0.00209 -2.87961 D22 0.28372 0.00001 0.00000 -0.00351 -0.00351 0.28021 D23 -1.18976 -0.00004 0.00000 -0.00201 -0.00201 -1.19177 D24 1.97149 -0.00006 0.00000 -0.00343 -0.00343 1.96806 D25 -0.89198 -0.00014 0.00000 -0.00785 -0.00785 -0.89983 D26 -3.03088 -0.00010 0.00000 -0.00739 -0.00739 -3.03827 D27 1.20225 -0.00013 0.00000 -0.00755 -0.00755 1.19470 D28 -0.08104 -0.00001 0.00000 0.00465 0.00465 -0.07639 D29 3.06491 0.00000 0.00000 0.00471 0.00471 3.06961 D30 3.04015 0.00001 0.00000 0.00612 0.00612 3.04627 D31 -0.09709 0.00001 0.00000 0.00618 0.00618 -0.09091 D32 3.10947 0.00001 0.00000 0.00107 0.00107 3.11054 D33 -0.02910 0.00001 0.00000 0.00121 0.00121 -0.02789 D34 -0.01068 -0.00001 0.00000 -0.00048 -0.00048 -0.01116 D35 3.13393 -0.00001 0.00000 -0.00034 -0.00034 3.13359 D36 -3.13665 0.00001 0.00000 0.00036 0.00036 -3.13629 D37 -0.00824 0.00001 0.00000 0.00018 0.00018 -0.00806 D38 0.00032 0.00000 0.00000 0.00030 0.00030 0.00062 D39 3.12874 0.00000 0.00000 0.00012 0.00012 3.12885 D40 1.85127 -0.00007 0.00000 0.00486 0.00486 1.85613 Item Value Threshold Converged? Maximum Force 0.000141 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.012408 0.001800 NO RMS Displacement 0.004113 0.001200 NO Predicted change in Energy=-1.249041D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.451938 0.043405 -0.006130 2 6 0 -0.781965 1.273195 -0.558778 3 6 0 -1.703432 -1.034064 -1.749309 4 6 0 -0.921268 -1.144868 -0.607276 5 1 0 0.268886 -0.019240 0.811725 6 1 0 -0.554911 -2.108968 -0.269011 7 1 0 -1.919512 -1.903043 -2.373512 8 1 0 -0.348889 2.187717 -0.149006 9 6 0 -2.554565 0.171806 -1.942761 10 6 0 -2.024453 1.426642 -1.344018 11 6 0 -2.618128 2.620693 -1.489360 12 6 0 -3.720612 0.087122 -2.597219 13 1 0 -3.527634 2.772503 -2.050273 14 1 0 -2.241053 3.529716 -1.046252 15 1 0 -4.387378 0.926168 -2.739963 16 1 0 -4.093097 -0.828341 -3.034689 17 8 0 -0.338056 -0.300018 -2.918569 18 16 0 0.427719 0.877350 -2.479493 19 8 0 1.784408 0.943585 -2.033325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388064 0.000000 3 C 2.401219 2.754979 0.000000 4 C 1.411963 2.422557 1.388632 0.000000 5 H 1.091970 2.157071 3.388039 2.167272 0.000000 6 H 2.170810 3.402138 2.160047 1.085417 2.492708 7 H 3.398078 3.830895 1.091533 2.165851 4.299249 8 H 2.151536 1.091704 3.843908 3.412294 2.485017 9 C 2.861480 2.504111 1.488615 2.486928 3.949122 10 C 2.485175 1.477811 2.514436 2.893522 3.463698 11 C 3.678963 2.460331 3.776439 4.223371 4.538622 12 C 4.171317 3.767978 2.458663 3.648836 5.248649 13 H 4.591994 3.465715 4.231814 4.921502 5.513477 14 H 4.054276 2.731018 4.648808 4.877117 4.727257 15 H 4.872454 4.228120 3.468064 4.566340 5.932038 16 H 4.815616 4.637907 2.721217 4.006623 5.871665 17 O 2.934827 2.870656 1.941711 2.529028 3.789764 18 S 2.754412 2.304164 2.954399 3.068278 3.414853 19 O 3.149776 2.978120 4.019551 3.703503 3.364246 6 7 8 9 10 6 H 0.000000 7 H 2.516638 0.000000 8 H 4.303294 4.914224 0.000000 9 C 3.464388 2.212203 3.485176 0.000000 10 C 3.976900 3.486786 2.194266 1.487993 0.000000 11 C 5.302435 4.661972 2.670854 2.491317 1.341392 12 C 4.501670 2.693468 4.666343 1.339834 2.498356 13 H 5.986547 4.954925 3.749828 2.778857 2.137684 14 H 5.936492 5.601775 2.487226 3.489639 2.135065 15 H 5.477724 3.772146 4.961245 2.136304 2.789722 16 H 4.669877 2.513288 5.607394 2.135342 3.496084 17 O 3.215507 2.316846 3.722824 2.467333 2.881753 18 S 3.843161 3.640235 2.784125 3.111252 2.757566 19 O 4.231229 4.683806 3.106360 4.408007 3.900757 11 12 13 14 15 11 C 0.000000 12 C 2.976879 0.000000 13 H 1.079292 2.747301 0.000000 14 H 1.079284 4.055373 1.799089 0.000000 15 H 2.750576 1.081180 2.150299 3.775425 0.000000 16 H 4.057021 1.080832 3.775567 5.135817 1.803266 17 O 3.971388 3.419770 4.513063 4.668387 4.234671 18 S 3.646477 4.224567 4.406887 4.026359 4.822383 19 O 4.742459 5.599710 5.618097 4.885358 6.212131 16 17 18 19 16 H 0.000000 17 O 3.793803 0.000000 18 S 4.863682 1.471528 0.000000 19 O 6.219929 2.614395 1.429705 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.571109 -0.381422 1.728697 2 6 0 0.206365 0.818253 1.133330 3 6 0 -0.680352 -1.553412 0.047585 4 6 0 0.119841 -1.602280 1.181430 5 1 0 1.304419 -0.396270 2.537668 6 1 0 0.512059 -2.544197 1.551681 7 1 0 -0.885827 -2.450756 -0.538929 8 1 0 0.624781 1.757317 1.500624 9 6 0 -1.560511 -0.374698 -0.180286 10 6 0 -1.049985 0.913869 0.361083 11 6 0 -1.671847 2.088213 0.177949 12 6 0 -2.733373 -0.510176 -0.813687 13 1 0 -2.592179 2.198197 -0.375009 14 1 0 -1.308827 3.021892 0.579589 15 1 0 -3.420423 0.308049 -0.979274 16 1 0 -3.091583 -1.449968 -1.209509 17 8 0 0.652123 -0.836780 -1.169457 18 16 0 1.397728 0.373180 -0.788059 19 8 0 2.758683 0.486127 -0.364856 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5593276 0.9427962 0.8590321 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 347.7899930628 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\Extension\TS_endo_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000641 -0.000171 -0.000138 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644064929651E-02 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 1.0002 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 0.000009556 -0.000234787 0.000046479 2 6 -0.000007750 0.000142073 -0.000166704 3 6 0.000027575 0.000058264 -0.000204703 4 6 0.000139651 0.000059701 0.000205488 5 1 -0.000002120 -0.000004454 0.000003439 6 1 0.000008261 -0.000002171 0.000001527 7 1 -0.000012999 -0.000009441 -0.000004702 8 1 0.000001814 0.000009826 0.000007399 9 6 -0.000013678 0.000011201 0.000022380 10 6 -0.000053111 0.000016506 -0.000014086 11 6 -0.000012071 -0.000004518 0.000015064 12 6 0.000013601 0.000004344 -0.000018360 13 1 0.000000943 0.000001935 -0.000002058 14 1 0.000000206 -0.000000087 -0.000000305 15 1 -0.000000990 0.000001750 -0.000002033 16 1 -0.000001185 -0.000000657 -0.000000202 17 8 -0.000263940 -0.000225600 -0.000062179 18 16 0.000114067 0.000170440 0.000191511 19 8 0.000052168 0.000005674 -0.000017955 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263940 RMS 0.000086714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000279204 RMS 0.000054209 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03685 0.00168 0.01038 0.01181 0.01288 Eigenvalues --- 0.01711 0.01809 0.01931 0.01997 0.02099 Eigenvalues --- 0.02407 0.02857 0.03747 0.04418 0.04497 Eigenvalues --- 0.04891 0.06958 0.07907 0.08528 0.08584 Eigenvalues --- 0.08986 0.10153 0.10495 0.10694 0.10804 Eigenvalues --- 0.10931 0.13755 0.13964 0.14895 0.15550 Eigenvalues --- 0.17955 0.19320 0.25995 0.26330 0.26850 Eigenvalues --- 0.26925 0.27271 0.27923 0.27946 0.28085 Eigenvalues --- 0.32430 0.37055 0.37753 0.39270 0.46040 Eigenvalues --- 0.49688 0.57487 0.61536 0.74877 0.75666 Eigenvalues --- 0.77486 Eigenvectors required to have negative eigenvalues: R9 D9 D2 D4 D15 1 0.77636 0.19949 -0.19809 -0.17648 0.17485 D16 D19 D10 R18 D20 1 0.16134 -0.15891 0.15385 -0.15289 -0.12392 RFO step: Lambda0=1.466298469D-06 Lambda=-1.61921597D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00360812 RMS(Int)= 0.00000313 Iteration 2 RMS(Cart)= 0.00000558 RMS(Int)= 0.00000060 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62306 0.00021 0.00000 -0.00009 -0.00009 2.62297 R2 2.66822 -0.00009 0.00000 0.00024 0.00024 2.66846 R3 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R4 2.06302 0.00001 0.00000 0.00002 0.00002 2.06304 R5 2.79266 0.00001 0.00000 0.00006 0.00006 2.79271 R6 2.62413 0.00018 0.00000 -0.00025 -0.00025 2.62388 R7 2.06270 0.00001 0.00000 0.00003 0.00003 2.06272 R8 2.81307 0.00003 0.00000 -0.00018 -0.00018 2.81290 R9 3.66930 -0.00015 0.00000 0.00507 0.00507 3.67438 R10 2.05114 0.00001 0.00000 0.00006 0.00006 2.05120 R11 2.81190 -0.00004 0.00000 -0.00007 -0.00007 2.81183 R12 2.53192 0.00000 0.00000 0.00008 0.00008 2.53200 R13 2.53486 0.00000 0.00000 0.00000 0.00000 2.53487 R14 2.03957 0.00000 0.00000 0.00002 0.00002 2.03959 R15 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R16 2.04313 0.00000 0.00000 -0.00001 -0.00001 2.04312 R17 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R18 2.78079 0.00028 0.00000 -0.00009 -0.00009 2.78069 R19 2.70175 0.00004 0.00000 -0.00004 -0.00004 2.70171 A1 2.09102 0.00000 0.00000 -0.00003 -0.00003 2.09099 A2 2.10131 0.00000 0.00000 0.00014 0.00014 2.10145 A3 2.08290 -0.00001 0.00000 -0.00012 -0.00012 2.08279 A4 2.09257 -0.00001 0.00000 0.00018 0.00018 2.09276 A5 2.09838 0.00002 0.00000 -0.00009 -0.00010 2.09829 A6 2.03308 -0.00001 0.00000 0.00003 0.00003 2.03311 A7 2.11564 0.00002 0.00000 -0.00008 -0.00008 2.11556 A8 2.08698 0.00003 0.00000 0.00084 0.00084 2.08782 A9 1.70049 -0.00006 0.00000 -0.00028 -0.00028 1.70021 A10 2.04586 -0.00004 0.00000 -0.00021 -0.00021 2.04565 A11 1.66674 0.00004 0.00000 0.00023 0.00023 1.66697 A12 1.58836 0.00001 0.00000 -0.00194 -0.00194 1.58642 A13 2.06033 -0.00005 0.00000 0.00022 0.00022 2.06055 A14 2.09744 0.00002 0.00000 -0.00024 -0.00024 2.09720 A15 2.11448 0.00003 0.00000 0.00001 0.00001 2.11449 A16 2.01213 0.00003 0.00000 0.00028 0.00027 2.01240 A17 2.10584 -0.00001 0.00000 -0.00008 -0.00008 2.10576 A18 2.16506 -0.00001 0.00000 -0.00018 -0.00018 2.16488 A19 2.01061 -0.00003 0.00000 0.00014 0.00014 2.01075 A20 2.12012 0.00001 0.00000 -0.00028 -0.00028 2.11984 A21 2.15245 0.00001 0.00000 0.00013 0.00013 2.15258 A22 2.15853 0.00000 0.00000 0.00000 0.00000 2.15853 A23 2.15390 0.00000 0.00000 0.00001 0.00001 2.15391 A24 1.97068 0.00000 0.00000 -0.00001 -0.00001 1.97067 A25 2.15574 0.00000 0.00000 0.00005 0.00005 2.15579 A26 2.15456 0.00000 0.00000 -0.00004 -0.00004 2.15453 A27 1.97288 0.00000 0.00000 -0.00002 -0.00002 1.97287 A28 2.08142 -0.00013 0.00000 -0.00101 -0.00101 2.08041 A29 2.24465 0.00000 0.00000 0.00024 0.00024 2.24489 D1 -3.04727 0.00000 0.00000 0.00016 0.00016 -3.04711 D2 0.46962 0.00001 0.00000 -0.00022 -0.00022 0.46939 D3 -0.04176 -0.00001 0.00000 0.00015 0.00015 -0.04161 D4 -2.80806 0.00001 0.00000 -0.00024 -0.00024 -2.80829 D5 0.00402 0.00000 0.00000 0.00014 0.00014 0.00416 D6 2.98915 0.00000 0.00000 0.00003 0.00003 2.98918 D7 -3.00293 0.00001 0.00000 0.00013 0.00013 -3.00280 D8 -0.01781 0.00000 0.00000 0.00003 0.00003 -0.01778 D9 -0.41130 -0.00003 0.00000 -0.00221 -0.00221 -0.41351 D10 2.72597 -0.00001 0.00000 -0.00327 -0.00327 2.72269 D11 3.09324 -0.00001 0.00000 -0.00261 -0.00261 3.09064 D12 -0.05267 0.00000 0.00000 -0.00368 -0.00368 -0.05635 D13 2.91547 0.00000 0.00000 -0.00001 -0.00001 2.91546 D14 -0.06806 0.00000 0.00000 0.00012 0.00012 -0.06794 D15 -0.51386 0.00000 0.00000 0.00218 0.00218 -0.51168 D16 2.78580 0.00001 0.00000 0.00231 0.00231 2.78811 D17 1.15146 -0.00002 0.00000 -0.00008 -0.00008 1.15137 D18 -1.83207 -0.00001 0.00000 0.00005 0.00005 -1.83202 D19 0.53840 0.00000 0.00000 -0.00453 -0.00453 0.53387 D20 -2.58496 -0.00001 0.00000 -0.00579 -0.00580 -2.59076 D21 -2.87961 0.00002 0.00000 -0.00241 -0.00241 -2.88203 D22 0.28021 0.00000 0.00000 -0.00368 -0.00368 0.27653 D23 -1.19177 0.00006 0.00000 -0.00318 -0.00318 -1.19495 D24 1.96806 0.00005 0.00000 -0.00445 -0.00445 1.96361 D25 -0.89983 0.00007 0.00000 0.00251 0.00251 -0.89732 D26 -3.03827 0.00005 0.00000 0.00260 0.00260 -3.03567 D27 1.19470 0.00009 0.00000 0.00302 0.00302 1.19771 D28 -0.07639 0.00003 0.00000 0.00434 0.00434 -0.07205 D29 3.06961 0.00001 0.00000 0.00543 0.00543 3.07505 D30 3.04627 0.00004 0.00000 0.00566 0.00566 3.05193 D31 -0.09091 0.00003 0.00000 0.00675 0.00675 -0.08415 D32 3.11054 0.00001 0.00000 0.00109 0.00109 3.11163 D33 -0.02789 0.00001 0.00000 0.00104 0.00104 -0.02686 D34 -0.01116 -0.00001 0.00000 -0.00030 -0.00030 -0.01146 D35 3.13359 -0.00001 0.00000 -0.00035 -0.00035 3.13324 D36 -3.13629 -0.00001 0.00000 0.00091 0.00091 -3.13538 D37 -0.00806 -0.00001 0.00000 0.00104 0.00104 -0.00702 D38 0.00062 0.00001 0.00000 -0.00025 -0.00025 0.00037 D39 3.12885 0.00001 0.00000 -0.00011 -0.00011 3.12874 D40 1.85613 0.00007 0.00000 -0.00077 -0.00077 1.85536 Item Value Threshold Converged? Maximum Force 0.000279 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.012759 0.001800 NO RMS Displacement 0.003609 0.001200 NO Predicted change in Energy=-7.644670D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.450764 0.044792 -0.006432 2 6 0 -0.781522 1.274056 -0.559692 3 6 0 -1.705094 -1.034541 -1.746626 4 6 0 -0.921283 -1.144076 -0.605762 5 1 0 0.271372 -0.017325 0.810303 6 1 0 -0.554373 -2.107822 -0.266988 7 1 0 -1.922136 -1.904285 -2.369453 8 1 0 -0.347645 2.189015 -0.151722 9 6 0 -2.554647 0.171921 -1.942590 10 6 0 -2.025180 1.426716 -1.343286 11 6 0 -2.620874 2.620129 -1.485600 12 6 0 -3.718555 0.088165 -2.601056 13 1 0 -3.531710 2.771495 -2.044491 14 1 0 -2.244185 3.529036 -1.041921 15 1 0 -4.383856 0.927864 -2.746714 16 1 0 -4.090555 -0.827165 -3.039215 17 8 0 -0.339234 -0.300813 -2.919976 18 16 0 0.428600 0.874993 -2.480473 19 8 0 1.785763 0.939207 -2.035524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388016 0.000000 3 C 2.401370 2.755253 0.000000 4 C 1.412088 2.422606 1.388499 0.000000 5 H 1.091968 2.157113 3.388072 2.167310 0.000000 6 H 2.170799 3.402112 2.159958 1.085447 2.492506 7 H 3.398191 3.831199 1.091547 2.165694 4.299179 8 H 2.151612 1.091714 3.844177 3.412434 2.485279 9 C 2.862026 2.504213 1.488520 2.487335 3.949762 10 C 2.485092 1.477840 2.514542 2.893355 3.463720 11 C 3.678271 2.460169 3.776691 4.222791 4.537887 12 C 4.172818 3.768245 2.458566 3.650253 5.250526 13 H 4.591386 3.465615 4.232158 4.920973 5.512786 14 H 4.053215 2.730726 4.649028 4.876298 4.726039 15 H 4.874236 4.228443 3.467993 4.567935 5.934384 16 H 4.817278 4.638197 2.721069 4.008293 5.873759 17 O 2.936089 2.871720 1.944397 2.530901 3.790539 18 S 2.753797 2.305005 2.955926 3.068121 3.413233 19 O 3.149484 2.980127 4.020600 3.703024 3.362598 6 7 8 9 10 6 H 0.000000 7 H 2.516458 0.000000 8 H 4.303351 4.914514 0.000000 9 C 3.464963 2.211993 3.485217 0.000000 10 C 3.976763 3.487004 2.194322 1.487955 0.000000 11 C 5.301788 4.662591 2.670704 2.491375 1.341395 12 C 4.503585 2.692698 4.666459 1.339878 2.498243 13 H 5.985966 4.955729 3.749684 2.778997 2.137698 14 H 5.935499 5.602413 2.486961 3.489673 2.135073 15 H 5.479906 3.771401 4.961400 2.136369 2.789590 16 H 4.672249 2.512133 5.607525 2.135363 3.495987 17 O 3.217127 2.319434 3.723244 2.467147 2.883179 18 S 3.842256 3.641795 2.784294 3.111815 2.760187 19 O 4.229461 4.684599 3.108401 4.408688 3.903863 11 12 13 14 15 11 C 0.000000 12 C 2.976573 0.000000 13 H 1.079303 2.746804 0.000000 14 H 1.079286 4.055153 1.799094 0.000000 15 H 2.749959 1.081174 2.149010 3.774998 0.000000 16 H 4.056787 1.080832 3.775201 5.135636 1.803250 17 O 3.974320 3.416552 4.516355 4.671582 4.230678 18 S 3.651652 4.222859 4.412580 4.032017 4.820105 19 O 4.748301 5.598359 5.624312 4.892335 6.210485 16 17 18 19 16 H 0.000000 17 O 3.789944 0.000000 18 S 4.861307 1.471479 0.000000 19 O 6.217603 2.614483 1.429684 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.572123 -0.373078 1.729923 2 6 0 0.204813 0.823560 1.130147 3 6 0 -0.679379 -1.554200 0.055028 4 6 0 0.122041 -1.596938 1.188090 5 1 0 1.306418 -0.383657 2.538065 6 1 0 0.516294 -2.536642 1.561877 7 1 0 -0.883989 -2.454425 -0.527384 8 1 0 0.622221 1.764851 1.492886 9 6 0 -1.559957 -0.377199 -0.179373 10 6 0 -1.052519 0.913878 0.358805 11 6 0 -1.678303 2.086018 0.174895 12 6 0 -2.730265 -0.515852 -0.816891 13 1 0 -2.599895 2.192317 -0.376705 14 1 0 -1.317439 3.021454 0.574387 15 1 0 -3.417256 0.301231 -0.988227 16 1 0 -3.086215 -1.457361 -1.210665 17 8 0 0.652778 -0.839483 -1.167763 18 16 0 1.398232 0.371441 -0.789330 19 8 0 2.759325 0.485989 -0.367075 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5589525 0.9420031 0.8589234 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 347.7560599304 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\Extension\TS_endo_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001676 0.000107 -0.000659 Ang= 0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644066596686E-02 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 1.0002 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 0.000005689 0.000043610 0.000010340 2 6 0.000004779 -0.000017318 0.000036404 3 6 -0.000029100 -0.000014897 0.000054895 4 6 -0.000028700 -0.000023174 -0.000067617 5 1 -0.000000326 0.000001205 0.000000627 6 1 -0.000002342 -0.000000690 -0.000000227 7 1 0.000008685 0.000009321 0.000000359 8 1 -0.000004711 0.000000615 0.000007359 9 6 0.000030745 -0.000007703 -0.000019803 10 6 0.000001044 -0.000002398 0.000008996 11 6 0.000008304 0.000000003 -0.000010689 12 6 -0.000002756 -0.000002081 0.000004487 13 1 -0.000000038 -0.000000415 -0.000000429 14 1 -0.000000105 0.000000290 0.000000556 15 1 0.000000148 -0.000000419 0.000001186 16 1 0.000000450 -0.000000025 -0.000000365 17 8 0.000043978 0.000042719 0.000038241 18 16 -0.000033105 -0.000027786 -0.000067884 19 8 -0.000002640 -0.000000859 0.000003564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067884 RMS 0.000021914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000096802 RMS 0.000018713 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03947 0.00248 0.01025 0.01158 0.01214 Eigenvalues --- 0.01711 0.01811 0.01930 0.02009 0.02094 Eigenvalues --- 0.02430 0.02864 0.03735 0.04418 0.04497 Eigenvalues --- 0.04938 0.06981 0.07912 0.08528 0.08583 Eigenvalues --- 0.08999 0.10150 0.10496 0.10695 0.10805 Eigenvalues --- 0.10931 0.13755 0.13968 0.14897 0.15554 Eigenvalues --- 0.17960 0.19321 0.25995 0.26330 0.26850 Eigenvalues --- 0.26925 0.27271 0.27923 0.27946 0.28085 Eigenvalues --- 0.32367 0.37054 0.37754 0.39272 0.46044 Eigenvalues --- 0.49688 0.57487 0.61537 0.74858 0.75662 Eigenvalues --- 0.77475 Eigenvectors required to have negative eigenvalues: R9 D2 D9 D15 D19 1 0.77280 -0.19476 0.18222 0.17699 -0.17536 D4 D16 R18 D20 D10 1 -0.17383 0.16502 -0.15998 -0.14524 0.13484 RFO step: Lambda0=8.265779872D-08 Lambda=-1.95605328D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00083578 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62297 -0.00003 0.00000 0.00003 0.00003 2.62300 R2 2.66846 0.00003 0.00000 -0.00002 -0.00002 2.66843 R3 2.06352 0.00000 0.00000 -0.00001 -0.00001 2.06351 R4 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R5 2.79271 0.00001 0.00000 -0.00001 -0.00001 2.79270 R6 2.62388 -0.00004 0.00000 0.00005 0.00005 2.62393 R7 2.06272 -0.00001 0.00000 -0.00002 -0.00002 2.06271 R8 2.81290 -0.00002 0.00000 0.00001 0.00001 2.81290 R9 3.67438 0.00003 0.00000 -0.00134 -0.00134 3.67304 R10 2.05120 0.00000 0.00000 -0.00001 -0.00001 2.05119 R11 2.81183 0.00001 0.00000 0.00002 0.00002 2.81185 R12 2.53200 0.00000 0.00000 -0.00001 -0.00001 2.53199 R13 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R14 2.03959 0.00000 0.00000 0.00000 0.00000 2.03958 R15 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R16 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R17 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R18 2.78069 -0.00006 0.00000 0.00005 0.00005 2.78074 R19 2.70171 0.00000 0.00000 0.00000 0.00000 2.70171 A1 2.09099 -0.00001 0.00000 0.00002 0.00002 2.09101 A2 2.10145 0.00000 0.00000 -0.00003 -0.00003 2.10142 A3 2.08279 0.00001 0.00000 0.00002 0.00002 2.08281 A4 2.09276 0.00000 0.00000 -0.00007 -0.00007 2.09269 A5 2.09829 -0.00001 0.00000 0.00009 0.00009 2.09838 A6 2.03311 0.00000 0.00000 -0.00002 -0.00002 2.03309 A7 2.11556 -0.00001 0.00000 -0.00001 -0.00001 2.11555 A8 2.08782 0.00000 0.00000 -0.00007 -0.00007 2.08775 A9 1.70021 0.00005 0.00000 0.00003 0.00003 1.70025 A10 2.04565 0.00002 0.00000 0.00004 0.00004 2.04569 A11 1.66697 -0.00002 0.00000 -0.00006 -0.00006 1.66691 A12 1.58642 -0.00003 0.00000 0.00017 0.00017 1.58660 A13 2.06055 0.00002 0.00000 -0.00001 -0.00001 2.06054 A14 2.09720 -0.00001 0.00000 0.00004 0.00004 2.09724 A15 2.11449 -0.00001 0.00000 -0.00001 -0.00001 2.11448 A16 2.01240 0.00000 0.00000 -0.00002 -0.00002 2.01239 A17 2.10576 0.00000 0.00000 0.00000 0.00000 2.10576 A18 2.16488 0.00000 0.00000 0.00001 0.00001 2.16490 A19 2.01075 0.00001 0.00000 -0.00001 -0.00001 2.01074 A20 2.11984 0.00000 0.00000 0.00006 0.00006 2.11990 A21 2.15258 0.00000 0.00000 -0.00004 -0.00004 2.15254 A22 2.15853 0.00000 0.00000 0.00000 0.00000 2.15853 A23 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A24 1.97067 0.00000 0.00000 0.00000 0.00000 1.97067 A25 2.15579 0.00000 0.00000 -0.00001 -0.00001 2.15578 A26 2.15453 0.00000 0.00000 0.00001 0.00001 2.15453 A27 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A28 2.08041 0.00010 0.00000 0.00040 0.00040 2.08082 A29 2.24489 0.00000 0.00000 -0.00002 -0.00002 2.24487 D1 -3.04711 0.00000 0.00000 -0.00019 -0.00019 -3.04730 D2 0.46939 -0.00001 0.00000 -0.00019 -0.00019 0.46921 D3 -0.04161 0.00000 0.00000 -0.00011 -0.00011 -0.04172 D4 -2.80829 -0.00001 0.00000 -0.00011 -0.00011 -2.80840 D5 0.00416 -0.00001 0.00000 -0.00012 -0.00012 0.00404 D6 2.98918 0.00000 0.00000 0.00002 0.00002 2.98921 D7 -3.00280 -0.00001 0.00000 -0.00019 -0.00019 -3.00299 D8 -0.01778 0.00000 0.00000 -0.00005 -0.00005 -0.01783 D9 -0.41351 0.00001 0.00000 0.00069 0.00069 -0.41282 D10 2.72269 0.00001 0.00000 0.00112 0.00112 2.72381 D11 3.09064 0.00001 0.00000 0.00070 0.00070 3.09134 D12 -0.05635 0.00000 0.00000 0.00113 0.00113 -0.05522 D13 2.91546 0.00001 0.00000 0.00009 0.00009 2.91555 D14 -0.06794 0.00000 0.00000 -0.00006 -0.00006 -0.06800 D15 -0.51168 0.00001 0.00000 -0.00007 -0.00007 -0.51175 D16 2.78811 0.00000 0.00000 -0.00021 -0.00021 2.78790 D17 1.15137 0.00001 0.00000 0.00014 0.00014 1.15151 D18 -1.83202 0.00000 0.00000 -0.00001 -0.00001 -1.83203 D19 0.53387 0.00000 0.00000 0.00058 0.00058 0.53445 D20 -2.59076 0.00000 0.00000 0.00078 0.00078 -2.58998 D21 -2.88203 0.00000 0.00000 0.00042 0.00042 -2.88160 D22 0.27653 0.00000 0.00000 0.00062 0.00062 0.27715 D23 -1.19495 -0.00004 0.00000 0.00045 0.00045 -1.19450 D24 1.96361 -0.00004 0.00000 0.00065 0.00065 1.96426 D25 -0.89732 -0.00003 0.00000 -0.00082 -0.00082 -0.89814 D26 -3.03567 -0.00002 0.00000 -0.00080 -0.00080 -3.03647 D27 1.19771 -0.00003 0.00000 -0.00086 -0.00086 1.19685 D28 -0.07205 -0.00001 0.00000 -0.00085 -0.00085 -0.07290 D29 3.07505 -0.00001 0.00000 -0.00128 -0.00128 3.07376 D30 3.05193 -0.00002 0.00000 -0.00105 -0.00105 3.05088 D31 -0.08415 -0.00001 0.00000 -0.00149 -0.00149 -0.08565 D32 3.11163 -0.00001 0.00000 -0.00018 -0.00018 3.11144 D33 -0.02686 0.00000 0.00000 -0.00018 -0.00018 -0.02703 D34 -0.01146 0.00000 0.00000 0.00003 0.00003 -0.01142 D35 3.13324 0.00000 0.00000 0.00004 0.00004 3.13328 D36 -3.13538 0.00000 0.00000 -0.00031 -0.00031 -3.13569 D37 -0.00702 0.00000 0.00000 -0.00037 -0.00037 -0.00739 D38 0.00037 0.00000 0.00000 0.00015 0.00015 0.00052 D39 3.12874 0.00000 0.00000 0.00009 0.00009 3.12883 D40 1.85536 -0.00001 0.00000 0.00056 0.00056 1.85592 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.002834 0.001800 NO RMS Displacement 0.000836 0.001200 YES Predicted change in Energy=-5.647364D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.450974 0.044385 -0.006172 2 6 0 -0.781709 1.273797 -0.559153 3 6 0 -1.704852 -1.034543 -1.746947 4 6 0 -0.921201 -1.144350 -0.605966 5 1 0 0.270899 -0.017868 0.810780 6 1 0 -0.554324 -2.108172 -0.267393 7 1 0 -1.921716 -1.904124 -2.370047 8 1 0 -0.348130 2.188649 -0.150627 9 6 0 -2.554587 0.171858 -1.942516 10 6 0 -2.025022 1.426643 -1.343250 11 6 0 -2.620131 2.620241 -1.486463 12 6 0 -3.718805 0.088008 -2.600410 13 1 0 -3.530551 2.771739 -2.045991 14 1 0 -2.243370 3.529176 -1.042903 15 1 0 -4.384308 0.927628 -2.745610 16 1 0 -4.090884 -0.827318 -3.038511 17 8 0 -0.339370 -0.300730 -2.919510 18 16 0 0.427957 0.875643 -2.480558 19 8 0 1.785199 0.940700 -2.035973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388031 0.000000 3 C 2.401373 2.755265 0.000000 4 C 1.412075 2.422619 1.388526 0.000000 5 H 1.091965 2.157105 3.388095 2.167310 0.000000 6 H 2.170810 3.402138 2.159971 1.085442 2.492553 7 H 3.398187 3.831206 1.091538 2.165703 4.299207 8 H 2.151584 1.091713 3.844203 3.412421 2.485200 9 C 2.861969 2.504208 1.488523 2.487311 3.949685 10 C 2.485165 1.477835 2.514541 2.893443 3.463772 11 C 3.678524 2.460205 3.776643 4.223006 4.538171 12 C 4.172612 3.768203 2.458562 3.650082 5.250254 13 H 4.591636 3.465639 4.232067 4.921192 5.513082 14 H 4.053550 2.730788 4.649002 4.876565 4.726438 15 H 4.873988 4.228374 3.467986 4.567743 5.934040 16 H 4.817042 4.638161 2.721072 4.008076 5.873449 17 O 2.935830 2.871600 1.943688 2.530357 3.790449 18 S 2.754287 2.305128 2.955650 3.068337 3.414079 19 O 3.150230 2.980096 4.020644 3.703641 3.363921 6 7 8 9 10 6 H 0.000000 7 H 2.516456 0.000000 8 H 4.303349 4.914549 0.000000 9 C 3.464913 2.212015 3.485220 0.000000 10 C 3.976850 3.486975 2.194304 1.487966 0.000000 11 C 5.302035 4.662444 2.670714 2.491357 1.341395 12 C 4.503345 2.692803 4.666431 1.339873 2.498258 13 H 5.986223 4.955509 3.749694 2.778956 2.137697 14 H 5.935822 5.602279 2.486987 3.489663 2.135072 15 H 5.479636 3.771502 4.961335 2.136358 2.789598 16 H 4.671931 2.512299 5.607507 2.135361 3.496003 17 O 3.216640 2.318750 3.723412 2.466787 2.882678 18 S 3.842671 3.641467 2.784757 3.111329 2.759380 19 O 4.230468 4.684640 3.108537 4.408355 3.903049 11 12 13 14 15 11 C 0.000000 12 C 2.976603 0.000000 13 H 1.079300 2.746859 0.000000 14 H 1.079286 4.055166 1.799092 0.000000 15 H 2.750038 1.081175 2.149212 3.775034 0.000000 16 H 4.056800 1.080832 3.775219 5.135640 1.803254 17 O 3.973357 3.416654 4.515168 4.670659 4.230913 18 S 3.650025 4.222602 4.410649 4.030395 4.819839 19 O 4.746552 5.598191 5.622278 4.890375 6.210199 16 17 18 19 16 H 0.000000 17 O 3.790160 0.000000 18 S 4.861205 1.471504 0.000000 19 O 6.217663 2.614495 1.429683 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.571875 -0.375783 1.729810 2 6 0 0.205171 0.821836 1.131592 3 6 0 -0.679762 -1.554108 0.053042 4 6 0 0.121483 -1.598722 1.186188 5 1 0 1.305907 -0.387720 2.538168 6 1 0 0.515246 -2.539103 1.558769 7 1 0 -0.884638 -2.453452 -0.530618 8 1 0 0.622746 1.762444 1.495907 9 6 0 -1.559944 -0.376477 -0.179696 10 6 0 -1.051783 0.913766 0.359832 11 6 0 -1.676429 2.086566 0.176266 12 6 0 -2.730618 -0.513954 -0.816783 13 1 0 -2.597565 2.194020 -0.375869 14 1 0 -1.315043 3.021423 0.576642 15 1 0 -3.417407 0.303580 -0.986778 16 1 0 -3.087102 -1.454862 -1.211510 17 8 0 0.652373 -0.838615 -1.168190 18 16 0 1.397887 0.372073 -0.789022 19 8 0 2.759090 0.486335 -0.367043 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5587272 0.9422568 0.8590542 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 347.7637456008 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\Extension\TS_endo_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000559 -0.000034 0.000179 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644061746374E-02 A.U. after 12 cycles NFock= 11 Conv=0.72D-08 -V/T= 1.0002 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 -0.000001033 0.000007429 -0.000006066 2 6 -0.000001803 -0.000005853 0.000002617 3 6 0.000007789 0.000000974 0.000004463 4 6 -0.000005866 -0.000000764 -0.000001942 5 1 0.000000433 0.000000173 -0.000000518 6 1 -0.000000597 0.000000201 0.000000065 7 1 -0.000002134 -0.000000786 0.000000056 8 1 0.000001171 -0.000001102 -0.000002062 9 6 -0.000005666 0.000000780 0.000002881 10 6 0.000001927 -0.000000635 0.000001191 11 6 -0.000000280 0.000000572 -0.000000163 12 6 -0.000000927 -0.000000167 0.000001526 13 1 0.000000019 -0.000000012 0.000000122 14 1 -0.000000077 -0.000000083 0.000000053 15 1 0.000000039 -0.000000009 -0.000000081 16 1 -0.000000011 0.000000034 0.000000102 17 8 0.000014154 0.000007330 -0.000004515 18 16 -0.000003468 -0.000007737 0.000002167 19 8 -0.000003671 -0.000000344 0.000000105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014154 RMS 0.000003468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017320 RMS 0.000003146 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03886 0.00084 0.01031 0.01131 0.01217 Eigenvalues --- 0.01711 0.01815 0.01931 0.02012 0.02101 Eigenvalues --- 0.02436 0.02866 0.03827 0.04418 0.04502 Eigenvalues --- 0.04929 0.07018 0.07922 0.08528 0.08584 Eigenvalues --- 0.08994 0.10151 0.10497 0.10695 0.10805 Eigenvalues --- 0.10932 0.13765 0.14009 0.14897 0.15569 Eigenvalues --- 0.17962 0.19410 0.25995 0.26330 0.26850 Eigenvalues --- 0.26925 0.27271 0.27924 0.27946 0.28085 Eigenvalues --- 0.32348 0.37075 0.37753 0.39275 0.46041 Eigenvalues --- 0.49687 0.57487 0.61535 0.74845 0.75660 Eigenvalues --- 0.77470 Eigenvectors required to have negative eigenvalues: R9 D2 D9 D15 D4 1 0.77147 -0.19859 0.18888 0.17971 -0.17541 D19 D16 R18 D20 D10 1 -0.17508 0.16514 -0.15988 -0.14412 0.14388 RFO step: Lambda0=5.556152101D-10 Lambda=-1.67738148D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00080021 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62300 -0.00001 0.00000 -0.00003 -0.00003 2.62297 R2 2.66843 0.00000 0.00000 0.00001 0.00001 2.66845 R3 2.06351 0.00000 0.00000 0.00000 0.00000 2.06352 R4 2.06304 0.00000 0.00000 0.00000 0.00000 2.06303 R5 2.79270 0.00000 0.00000 -0.00002 -0.00002 2.79269 R6 2.62393 -0.00001 0.00000 -0.00002 -0.00002 2.62392 R7 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R8 2.81290 0.00000 0.00000 0.00002 0.00002 2.81292 R9 3.67304 0.00001 0.00000 0.00016 0.00016 3.67320 R10 2.05119 0.00000 0.00000 -0.00001 -0.00001 2.05118 R11 2.81185 0.00000 0.00000 -0.00001 -0.00001 2.81184 R12 2.53199 0.00000 0.00000 -0.00001 -0.00001 2.53198 R13 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R14 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R15 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R16 2.04312 0.00000 0.00000 0.00000 0.00000 2.04313 R17 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R18 2.78074 -0.00001 0.00000 -0.00005 -0.00005 2.78069 R19 2.70171 0.00000 0.00000 -0.00001 -0.00001 2.70170 A1 2.09101 0.00000 0.00000 0.00002 0.00002 2.09103 A2 2.10142 0.00000 0.00000 -0.00001 -0.00001 2.10141 A3 2.08281 0.00000 0.00000 -0.00002 -0.00002 2.08279 A4 2.09269 0.00000 0.00000 0.00000 0.00000 2.09269 A5 2.09838 0.00000 0.00000 0.00006 0.00006 2.09844 A6 2.03309 0.00000 0.00000 0.00001 0.00001 2.03310 A7 2.11555 0.00000 0.00000 0.00007 0.00007 2.11562 A8 2.08775 0.00000 0.00000 -0.00015 -0.00015 2.08760 A9 1.70025 -0.00001 0.00000 -0.00001 -0.00001 1.70023 A10 2.04569 0.00000 0.00000 0.00000 0.00000 2.04570 A11 1.66691 0.00000 0.00000 -0.00009 -0.00009 1.66683 A12 1.58660 0.00001 0.00000 0.00037 0.00037 1.58696 A13 2.06054 0.00000 0.00000 -0.00004 -0.00004 2.06050 A14 2.09724 0.00000 0.00000 0.00001 0.00001 2.09725 A15 2.11448 0.00000 0.00000 0.00002 0.00002 2.11450 A16 2.01239 0.00000 0.00000 -0.00003 -0.00003 2.01236 A17 2.10576 0.00000 0.00000 0.00001 0.00001 2.10577 A18 2.16490 0.00000 0.00000 0.00002 0.00002 2.16492 A19 2.01074 0.00000 0.00000 -0.00003 -0.00003 2.01071 A20 2.11990 0.00000 0.00000 0.00004 0.00004 2.11993 A21 2.15254 0.00000 0.00000 -0.00001 -0.00001 2.15253 A22 2.15853 0.00000 0.00000 0.00000 0.00000 2.15853 A23 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A24 1.97067 0.00000 0.00000 0.00000 0.00000 1.97068 A25 2.15578 0.00000 0.00000 -0.00001 -0.00001 2.15577 A26 2.15453 0.00000 0.00000 0.00000 0.00000 2.15454 A27 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A28 2.08082 -0.00002 0.00000 -0.00012 -0.00012 2.08070 A29 2.24487 0.00000 0.00000 0.00002 0.00002 2.24489 D1 -3.04730 0.00000 0.00000 0.00009 0.00009 -3.04721 D2 0.46921 0.00000 0.00000 -0.00010 -0.00010 0.46910 D3 -0.04172 0.00000 0.00000 0.00006 0.00006 -0.04167 D4 -2.80840 0.00000 0.00000 -0.00014 -0.00014 -2.80854 D5 0.00404 0.00000 0.00000 -0.00004 -0.00004 0.00400 D6 2.98921 0.00000 0.00000 -0.00009 -0.00009 2.98912 D7 -3.00299 0.00000 0.00000 -0.00001 -0.00001 -3.00300 D8 -0.01783 0.00000 0.00000 -0.00005 -0.00005 -0.01788 D9 -0.41282 0.00000 0.00000 0.00066 0.00066 -0.41216 D10 2.72381 0.00000 0.00000 0.00080 0.00080 2.72461 D11 3.09134 0.00000 0.00000 0.00047 0.00047 3.09181 D12 -0.05522 0.00000 0.00000 0.00061 0.00061 -0.05461 D13 2.91555 0.00000 0.00000 -0.00003 -0.00003 2.91552 D14 -0.06800 0.00000 0.00000 0.00001 0.00001 -0.06798 D15 -0.51175 0.00000 0.00000 -0.00033 -0.00033 -0.51208 D16 2.78790 0.00000 0.00000 -0.00029 -0.00029 2.78761 D17 1.15151 0.00000 0.00000 0.00006 0.00006 1.15158 D18 -1.83203 0.00000 0.00000 0.00011 0.00011 -1.83192 D19 0.53445 0.00000 0.00000 0.00089 0.00089 0.53534 D20 -2.58998 0.00000 0.00000 0.00115 0.00115 -2.58882 D21 -2.88160 0.00000 0.00000 0.00061 0.00061 -2.88099 D22 0.27715 0.00000 0.00000 0.00088 0.00088 0.27803 D23 -1.19450 0.00001 0.00000 0.00070 0.00070 -1.19379 D24 1.96426 0.00001 0.00000 0.00097 0.00097 1.96523 D25 -0.89814 0.00000 0.00000 0.00014 0.00014 -0.89800 D26 -3.03647 0.00000 0.00000 0.00009 0.00009 -3.03638 D27 1.19685 0.00000 0.00000 0.00005 0.00005 1.19690 D28 -0.07290 0.00000 0.00000 -0.00100 -0.00100 -0.07390 D29 3.07376 0.00000 0.00000 -0.00114 -0.00114 3.07263 D30 3.05088 0.00000 0.00000 -0.00128 -0.00128 3.04960 D31 -0.08565 0.00000 0.00000 -0.00141 -0.00141 -0.08706 D32 3.11144 0.00000 0.00000 -0.00023 -0.00023 3.11121 D33 -0.02703 0.00000 0.00000 -0.00022 -0.00022 -0.02726 D34 -0.01142 0.00000 0.00000 0.00006 0.00006 -0.01136 D35 3.13328 0.00000 0.00000 0.00007 0.00007 3.13335 D36 -3.13569 0.00000 0.00000 -0.00014 -0.00014 -3.13583 D37 -0.00739 0.00000 0.00000 -0.00014 -0.00014 -0.00753 D38 0.00052 0.00000 0.00000 0.00001 0.00001 0.00053 D39 3.12883 0.00000 0.00000 0.00000 0.00000 3.12883 D40 1.85592 0.00000 0.00000 -0.00018 -0.00018 1.85573 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002946 0.001800 NO RMS Displacement 0.000800 0.001200 YES Predicted change in Energy=-8.109287D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.451213 0.044200 -0.006219 2 6 0 -0.781944 1.273702 -0.558971 3 6 0 -1.704598 -1.034420 -1.747497 4 6 0 -0.921165 -1.144455 -0.606398 5 1 0 0.270503 -0.018173 0.810865 6 1 0 -0.554204 -2.108313 -0.268025 7 1 0 -1.921263 -1.903804 -2.370944 8 1 0 -0.348488 2.188488 -0.150175 9 6 0 -2.554687 0.171837 -1.942509 10 6 0 -2.024997 1.426660 -1.343440 11 6 0 -2.619715 2.620379 -1.487275 12 6 0 -3.719400 0.087754 -2.599484 13 1 0 -3.529877 2.771945 -2.047204 14 1 0 -2.242876 3.529354 -1.043864 15 1 0 -4.385241 0.927216 -2.744051 16 1 0 -4.091589 -0.827619 -3.037394 17 8 0 -0.338860 -0.300214 -2.919655 18 16 0 0.428332 0.875968 -2.480043 19 8 0 1.785404 0.940857 -2.034936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388017 0.000000 3 C 2.401342 2.755234 0.000000 4 C 1.412081 2.422626 1.388518 0.000000 5 H 1.091967 2.157090 3.388068 2.167308 0.000000 6 H 2.170820 3.402137 2.159974 1.085439 2.492555 7 H 3.398189 3.831166 1.091539 2.165739 4.299227 8 H 2.151569 1.091711 3.844166 3.412421 2.485177 9 C 2.861837 2.504176 1.488536 2.487210 3.949541 10 C 2.485186 1.477826 2.514525 2.893495 3.463798 11 C 3.678672 2.460222 3.776601 4.223150 4.538366 12 C 4.172285 3.768131 2.458573 3.649774 5.249860 13 H 4.591774 3.465647 4.232007 4.921330 5.513276 14 H 4.053771 2.730826 4.648965 4.876760 4.726737 15 H 4.873604 4.228283 3.467994 4.567407 5.933561 16 H 4.816682 4.638090 2.721090 4.007707 5.873002 17 O 2.935873 2.871648 1.943773 2.530411 3.790469 18 S 2.754131 2.305098 2.955605 3.068191 3.413865 19 O 3.149943 2.980023 4.020505 3.703345 3.363517 6 7 8 9 10 6 H 0.000000 7 H 2.516534 0.000000 8 H 4.303337 4.914498 0.000000 9 C 3.464811 2.212028 3.485205 0.000000 10 C 3.976906 3.486906 2.194299 1.487963 0.000000 11 C 5.302210 4.662289 2.670737 2.491350 1.341396 12 C 4.502985 2.692922 4.666395 1.339867 2.498263 13 H 5.986403 4.955307 3.749717 2.778941 2.137695 14 H 5.936061 5.602123 2.487027 3.489657 2.135073 15 H 5.479232 3.771613 4.961288 2.136351 2.789607 16 H 4.671475 2.512498 5.607472 2.135358 3.496006 17 O 3.216634 2.318746 3.723406 2.467294 2.882639 18 S 3.842438 3.641378 2.784680 3.111775 2.759339 19 O 4.230032 4.684483 3.108441 4.408665 3.902990 11 12 13 14 15 11 C 0.000000 12 C 2.976660 0.000000 13 H 1.079300 2.746964 0.000000 14 H 1.079285 4.055205 1.799092 0.000000 15 H 2.750158 1.081175 2.149481 3.775114 0.000000 16 H 4.056842 1.080832 3.775295 5.135671 1.803254 17 O 3.972893 3.417760 4.514634 4.670060 4.232094 18 S 3.649541 4.223651 4.410158 4.029692 4.821080 19 O 4.746136 5.599051 5.621855 4.889743 6.211271 16 17 18 19 16 H 0.000000 17 O 3.791437 0.000000 18 S 4.862359 1.471478 0.000000 19 O 6.218640 2.614476 1.429677 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.571651 -0.376738 1.729491 2 6 0 0.205143 0.821247 1.131917 3 6 0 -0.679940 -1.553967 0.051965 4 6 0 0.121207 -1.599339 1.185140 5 1 0 1.305615 -0.389205 2.537906 6 1 0 0.514892 -2.539964 1.557181 7 1 0 -0.884880 -2.452895 -0.532316 8 1 0 0.622840 1.761594 1.496759 9 6 0 -1.560239 -0.376204 -0.179738 10 6 0 -1.051622 0.913792 0.359942 11 6 0 -1.675659 2.086888 0.176182 12 6 0 -2.731487 -0.513436 -0.815809 13 1 0 -2.596579 2.194770 -0.376227 14 1 0 -1.313955 3.021576 0.576663 15 1 0 -3.418445 0.304159 -0.984827 16 1 0 -3.088321 -1.454184 -1.210601 17 8 0 0.652469 -0.837957 -1.168801 18 16 0 1.398160 0.372285 -0.788661 19 8 0 2.759274 0.485972 -0.366262 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5590049 0.9422315 0.8589270 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 347.7628214305 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\Extension\TS_endo_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000198 0.000007 0.000089 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644062728429E-02 A.U. after 10 cycles NFock= 9 Conv=0.85D-08 -V/T= 1.0002 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 0.000000602 -0.000001308 0.000008417 2 6 0.000001024 0.000002736 0.000003665 3 6 -0.000014976 -0.000005272 0.000007253 4 6 0.000001230 -0.000002316 -0.000007316 5 1 -0.000000411 -0.000000066 0.000000737 6 1 0.000001280 -0.000000087 -0.000000316 7 1 0.000001765 0.000001386 0.000000934 8 1 -0.000000592 0.000001532 0.000001119 9 6 0.000011015 -0.000002858 -0.000003478 10 6 0.000000656 0.000001299 -0.000005418 11 6 -0.000001731 -0.000001239 0.000003749 12 6 0.000002132 0.000000556 -0.000004037 13 1 -0.000000149 -0.000000014 -0.000000005 14 1 0.000000268 0.000000189 -0.000000314 15 1 -0.000000105 -0.000000009 0.000000220 16 1 0.000000016 -0.000000076 -0.000000133 17 8 -0.000008274 -0.000000439 0.000005768 18 16 0.000002706 0.000005829 -0.000011357 19 8 0.000003545 0.000000157 0.000000513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014976 RMS 0.000004126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035629 RMS 0.000005219 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03986 0.00173 0.01030 0.01141 0.01207 Eigenvalues --- 0.01711 0.01819 0.01930 0.02011 0.02100 Eigenvalues --- 0.02411 0.02863 0.03889 0.04418 0.04504 Eigenvalues --- 0.04980 0.07075 0.07942 0.08528 0.08584 Eigenvalues --- 0.08998 0.10153 0.10500 0.10695 0.10805 Eigenvalues --- 0.10933 0.13770 0.14040 0.14897 0.15587 Eigenvalues --- 0.17965 0.19467 0.25995 0.26330 0.26850 Eigenvalues --- 0.26925 0.27271 0.27924 0.27946 0.28085 Eigenvalues --- 0.32344 0.37099 0.37753 0.39279 0.46043 Eigenvalues --- 0.49686 0.57487 0.61542 0.74840 0.75659 Eigenvalues --- 0.77468 Eigenvectors required to have negative eigenvalues: R9 D2 D9 D4 D15 1 0.77500 -0.20012 0.19685 -0.17766 0.17341 D19 R18 D16 D10 D20 1 -0.16249 -0.16237 0.16104 0.15514 -0.12820 RFO step: Lambda0=1.351779605D-09 Lambda=-2.66663465D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00067540 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62297 0.00000 0.00000 0.00003 0.00003 2.62300 R2 2.66845 0.00000 0.00000 -0.00002 -0.00002 2.66843 R3 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R4 2.06303 0.00000 0.00000 0.00000 0.00000 2.06304 R5 2.79269 0.00000 0.00000 0.00001 0.00001 2.79270 R6 2.62392 0.00000 0.00000 0.00002 0.00002 2.62393 R7 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R8 2.81292 -0.00001 0.00000 -0.00001 -0.00001 2.81291 R9 3.67320 0.00000 0.00000 -0.00014 -0.00014 3.67305 R10 2.05118 0.00000 0.00000 0.00000 0.00000 2.05119 R11 2.81184 0.00000 0.00000 0.00000 0.00000 2.81185 R12 2.53198 0.00000 0.00000 0.00001 0.00001 2.53199 R13 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R14 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R15 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R16 2.04313 0.00000 0.00000 0.00000 0.00000 2.04312 R17 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R18 2.78069 0.00000 0.00000 0.00004 0.00004 2.78073 R19 2.70170 0.00000 0.00000 0.00001 0.00001 2.70171 A1 2.09103 0.00000 0.00000 -0.00002 -0.00002 2.09101 A2 2.10141 0.00000 0.00000 0.00000 0.00000 2.10142 A3 2.08279 0.00000 0.00000 0.00002 0.00002 2.08281 A4 2.09269 0.00000 0.00000 0.00000 0.00000 2.09269 A5 2.09844 0.00000 0.00000 -0.00007 -0.00007 2.09837 A6 2.03310 0.00000 0.00000 0.00000 0.00000 2.03310 A7 2.11562 0.00000 0.00000 -0.00005 -0.00005 2.11557 A8 2.08760 0.00000 0.00000 0.00010 0.00010 2.08770 A9 1.70023 0.00001 0.00000 0.00001 0.00001 1.70024 A10 2.04570 0.00000 0.00000 -0.00001 -0.00001 2.04569 A11 1.66683 -0.00001 0.00000 0.00008 0.00008 1.66690 A12 1.58696 -0.00001 0.00000 -0.00024 -0.00024 1.58673 A13 2.06050 0.00000 0.00000 0.00002 0.00002 2.06052 A14 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A15 2.11450 0.00000 0.00000 -0.00002 -0.00002 2.11449 A16 2.01236 0.00000 0.00000 0.00002 0.00002 2.01238 A17 2.10577 0.00000 0.00000 0.00000 0.00000 2.10577 A18 2.16492 0.00000 0.00000 -0.00001 -0.00001 2.16491 A19 2.01071 0.00000 0.00000 0.00001 0.00001 2.01072 A20 2.11993 0.00000 0.00000 -0.00003 -0.00003 2.11991 A21 2.15253 0.00000 0.00000 0.00001 0.00001 2.15254 A22 2.15853 0.00000 0.00000 0.00000 0.00000 2.15853 A23 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A24 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A25 2.15577 0.00000 0.00000 0.00000 0.00000 2.15578 A26 2.15454 0.00000 0.00000 0.00000 0.00000 2.15453 A27 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A28 2.08070 0.00004 0.00000 0.00006 0.00006 2.08076 A29 2.24489 0.00000 0.00000 -0.00003 -0.00003 2.24486 D1 -3.04721 0.00000 0.00000 -0.00005 -0.00005 -3.04726 D2 0.46910 0.00000 0.00000 0.00015 0.00015 0.46925 D3 -0.04167 0.00000 0.00000 -0.00004 -0.00004 -0.04171 D4 -2.80854 0.00000 0.00000 0.00016 0.00016 -2.80838 D5 0.00400 0.00000 0.00000 0.00008 0.00008 0.00408 D6 2.98912 0.00000 0.00000 0.00008 0.00008 2.98920 D7 -3.00300 0.00000 0.00000 0.00007 0.00007 -3.00293 D8 -0.01788 0.00000 0.00000 0.00007 0.00007 -0.01780 D9 -0.41216 0.00000 0.00000 -0.00065 -0.00065 -0.41281 D10 2.72461 0.00000 0.00000 -0.00079 -0.00079 2.72382 D11 3.09181 0.00000 0.00000 -0.00046 -0.00046 3.09136 D12 -0.05461 0.00000 0.00000 -0.00060 -0.00060 -0.05521 D13 2.91552 0.00000 0.00000 0.00000 0.00000 2.91552 D14 -0.06798 0.00000 0.00000 0.00000 0.00000 -0.06799 D15 -0.51208 0.00001 0.00000 0.00017 0.00017 -0.51191 D16 2.78761 0.00000 0.00000 0.00016 0.00016 2.78777 D17 1.15158 0.00000 0.00000 -0.00008 -0.00008 1.15150 D18 -1.83192 0.00000 0.00000 -0.00009 -0.00009 -1.83201 D19 0.53534 0.00000 0.00000 -0.00067 -0.00067 0.53466 D20 -2.58882 0.00000 0.00000 -0.00088 -0.00088 -2.58970 D21 -2.88099 0.00000 0.00000 -0.00052 -0.00052 -2.88151 D22 0.27803 0.00000 0.00000 -0.00073 -0.00073 0.27731 D23 -1.19379 -0.00001 0.00000 -0.00056 -0.00056 -1.19435 D24 1.96523 -0.00001 0.00000 -0.00076 -0.00076 1.96447 D25 -0.89800 0.00000 0.00000 -0.00015 -0.00015 -0.89815 D26 -3.03638 0.00000 0.00000 -0.00011 -0.00011 -3.03650 D27 1.19690 0.00000 0.00000 -0.00008 -0.00008 1.19682 D28 -0.07390 0.00000 0.00000 0.00087 0.00087 -0.07303 D29 3.07263 0.00000 0.00000 0.00101 0.00101 3.07364 D30 3.04960 0.00000 0.00000 0.00108 0.00108 3.05068 D31 -0.08706 0.00000 0.00000 0.00122 0.00122 -0.08584 D32 3.11121 0.00000 0.00000 0.00018 0.00018 3.11139 D33 -0.02726 0.00000 0.00000 0.00017 0.00017 -0.02708 D34 -0.01136 0.00000 0.00000 -0.00004 -0.00004 -0.01141 D35 3.13335 0.00000 0.00000 -0.00005 -0.00005 3.13330 D36 -3.13583 0.00000 0.00000 0.00013 0.00013 -3.13570 D37 -0.00753 0.00000 0.00000 0.00014 0.00014 -0.00739 D38 0.00053 0.00000 0.00000 -0.00002 -0.00002 0.00051 D39 3.12883 0.00000 0.00000 -0.00001 -0.00001 3.12882 D40 1.85573 0.00000 0.00000 0.00017 0.00017 1.85590 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002409 0.001800 NO RMS Displacement 0.000675 0.001200 YES Predicted change in Energy=-1.265729D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.451016 0.044375 -0.006220 2 6 0 -0.781713 1.273794 -0.559212 3 6 0 -1.704786 -1.034503 -1.747080 4 6 0 -0.921226 -1.144348 -0.606040 5 1 0 0.270837 -0.017887 0.810751 6 1 0 -0.554379 -2.108179 -0.267462 7 1 0 -1.921628 -1.904053 -2.370232 8 1 0 -0.348113 2.188637 -0.150688 9 6 0 -2.554601 0.171867 -1.942545 10 6 0 -2.025018 1.426659 -1.343314 11 6 0 -2.620105 2.620263 -1.486555 12 6 0 -3.718918 0.087962 -2.600252 13 1 0 -3.530518 2.771765 -2.046094 14 1 0 -2.243333 3.529201 -1.043009 15 1 0 -4.384494 0.927546 -2.745326 16 1 0 -4.091015 -0.827376 -3.038313 17 8 0 -0.339191 -0.300696 -2.919528 18 16 0 0.428076 0.875656 -2.480427 19 8 0 1.785264 0.940679 -2.035668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388032 0.000000 3 C 2.401356 2.755237 0.000000 4 C 1.412071 2.422616 1.388526 0.000000 5 H 1.091966 2.157105 3.388081 2.167308 0.000000 6 H 2.170811 3.402138 2.159974 1.085441 2.492558 7 H 3.398180 3.831177 1.091539 2.165717 4.299207 8 H 2.151585 1.091713 3.844172 3.412417 2.485198 9 C 2.861936 2.504194 1.488529 2.487284 3.949651 10 C 2.485158 1.477833 2.514536 2.893442 3.463763 11 C 3.678524 2.460210 3.776638 4.223008 4.538171 12 C 4.172540 3.768185 2.458568 3.650007 5.250171 13 H 4.591632 3.465641 4.232066 4.921190 5.513078 14 H 4.053560 2.730797 4.648993 4.876574 4.726448 15 H 4.873904 4.228359 3.467991 4.567660 5.933939 16 H 4.816963 4.638140 2.721079 4.007990 5.873357 17 O 2.935803 2.871573 1.943697 2.530363 3.790395 18 S 2.754184 2.305032 2.955606 3.068283 3.413942 19 O 3.150074 2.979976 4.020582 3.703548 3.363695 6 7 8 9 10 6 H 0.000000 7 H 2.516482 0.000000 8 H 4.303348 4.914513 0.000000 9 C 3.464881 2.212016 3.485212 0.000000 10 C 3.976847 3.486961 2.194305 1.487965 0.000000 11 C 5.302035 4.662424 2.670728 2.491358 1.341395 12 C 4.503249 2.692821 4.666425 1.339871 2.498260 13 H 5.986217 4.955489 3.749707 2.778959 2.137696 14 H 5.935831 5.602256 2.487008 3.489662 2.135071 15 H 5.479527 3.771520 4.961337 2.136356 2.789602 16 H 4.671816 2.512331 5.607498 2.135361 3.496004 17 O 3.216637 2.318748 3.723349 2.466952 2.882744 18 S 3.842617 3.641434 2.784614 3.111430 2.759402 19 O 4.230368 4.684601 3.108352 4.408421 3.903047 11 12 13 14 15 11 C 0.000000 12 C 2.976619 0.000000 13 H 1.079300 2.746887 0.000000 14 H 1.079286 4.055180 1.799092 0.000000 15 H 2.750066 1.081175 2.149266 3.775058 0.000000 16 H 4.056815 1.080832 3.775245 5.135653 1.803254 17 O 3.973410 3.416950 4.515249 4.670673 4.231241 18 S 3.650048 4.222841 4.410708 4.030372 4.820135 19 O 4.746558 5.598384 5.622324 4.890339 6.210451 16 17 18 19 16 H 0.000000 17 O 3.790474 0.000000 18 S 4.861455 1.471500 0.000000 19 O 6.217876 2.614484 1.429685 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.571846 -0.375750 1.729733 2 6 0 0.205177 0.821860 1.131473 3 6 0 -0.679753 -1.554067 0.052957 4 6 0 0.121437 -1.598691 1.186141 5 1 0 1.305881 -0.387678 2.538090 6 1 0 0.515169 -2.539074 1.558748 7 1 0 -0.884637 -2.453401 -0.530721 8 1 0 0.622796 1.762466 1.495742 9 6 0 -1.560003 -0.376462 -0.179690 10 6 0 -1.051791 0.913798 0.359742 11 6 0 -1.676407 2.086607 0.176125 12 6 0 -2.730794 -0.513995 -0.816548 13 1 0 -2.597550 2.194057 -0.375997 14 1 0 -1.314985 3.021474 0.576443 15 1 0 -3.417647 0.303510 -0.986422 16 1 0 -3.087319 -1.454923 -1.211191 17 8 0 0.652471 -0.838633 -1.168228 18 16 0 1.397955 0.372041 -0.788973 19 8 0 2.759121 0.486272 -0.366863 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5588211 0.9422457 0.8590174 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 347.7638137353 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\Extension\TS_endo_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000209 -0.000003 -0.000083 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644061485076E-02 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 1.0002 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 0.000000027 -0.000001156 0.000000762 2 6 0.000000652 0.000000741 -0.000000317 3 6 -0.000000259 0.000000319 -0.000001030 4 6 0.000000886 -0.000000006 -0.000000037 5 1 -0.000000253 0.000000067 0.000000257 6 1 -0.000000106 -0.000000062 0.000000049 7 1 0.000000092 -0.000000036 0.000000259 8 1 -0.000000291 0.000000120 0.000000510 9 6 0.000000558 -0.000000260 -0.000000317 10 6 -0.000000350 0.000000017 -0.000000042 11 6 0.000000231 -0.000000010 -0.000000253 12 6 -0.000000052 -0.000000111 0.000000129 13 1 0.000000014 0.000000008 -0.000000050 14 1 -0.000000002 0.000000011 0.000000014 15 1 0.000000002 0.000000006 -0.000000002 16 1 -0.000000005 -0.000000006 -0.000000005 17 8 -0.000002009 -0.000000737 0.000000988 18 16 0.000000659 0.000001166 -0.000001343 19 8 0.000000206 -0.000000070 0.000000426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002009 RMS 0.000000525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002832 RMS 0.000000514 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03951 0.00207 0.01029 0.01123 0.01219 Eigenvalues --- 0.01711 0.01821 0.01930 0.02015 0.02102 Eigenvalues --- 0.02445 0.02870 0.03908 0.04419 0.04507 Eigenvalues --- 0.04990 0.07077 0.07940 0.08528 0.08583 Eigenvalues --- 0.08995 0.10151 0.10500 0.10695 0.10805 Eigenvalues --- 0.10933 0.13772 0.14051 0.14897 0.15587 Eigenvalues --- 0.17965 0.19497 0.25995 0.26330 0.26850 Eigenvalues --- 0.26925 0.27271 0.27924 0.27946 0.28085 Eigenvalues --- 0.32300 0.37098 0.37752 0.39280 0.46041 Eigenvalues --- 0.49687 0.57487 0.61536 0.74852 0.75662 Eigenvalues --- 0.77472 Eigenvectors required to have negative eigenvalues: R9 D2 D9 D4 D15 1 0.77108 -0.20164 0.20031 -0.17890 0.17485 R18 D16 D19 D10 D20 1 -0.16258 0.16192 -0.16190 0.15887 -0.12669 RFO step: Lambda0=1.180257975D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005601 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R2 2.66843 0.00000 0.00000 0.00000 0.00000 2.66843 R3 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R4 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R5 2.79270 0.00000 0.00000 0.00000 0.00000 2.79270 R6 2.62393 0.00000 0.00000 0.00000 0.00000 2.62393 R7 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R8 2.81291 0.00000 0.00000 0.00000 0.00000 2.81291 R9 3.67305 0.00000 0.00000 -0.00002 -0.00002 3.67304 R10 2.05119 0.00000 0.00000 0.00000 0.00000 2.05119 R11 2.81185 0.00000 0.00000 0.00000 0.00000 2.81185 R12 2.53199 0.00000 0.00000 0.00000 0.00000 2.53199 R13 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R14 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R15 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R16 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R17 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R18 2.78073 0.00000 0.00000 0.00000 0.00000 2.78073 R19 2.70171 0.00000 0.00000 0.00000 0.00000 2.70171 A1 2.09101 0.00000 0.00000 0.00000 0.00000 2.09101 A2 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A3 2.08281 0.00000 0.00000 0.00000 0.00000 2.08281 A4 2.09269 0.00000 0.00000 0.00000 0.00000 2.09269 A5 2.09837 0.00000 0.00000 0.00001 0.00001 2.09838 A6 2.03310 0.00000 0.00000 0.00000 0.00000 2.03309 A7 2.11557 0.00000 0.00000 0.00000 0.00000 2.11557 A8 2.08770 0.00000 0.00000 0.00000 0.00000 2.08770 A9 1.70024 0.00000 0.00000 0.00001 0.00001 1.70025 A10 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 A11 1.66690 0.00000 0.00000 0.00001 0.00001 1.66691 A12 1.58673 0.00000 0.00000 -0.00001 -0.00001 1.58672 A13 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 A14 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A15 2.11449 0.00000 0.00000 0.00000 0.00000 2.11449 A16 2.01238 0.00000 0.00000 0.00000 0.00000 2.01237 A17 2.10577 0.00000 0.00000 0.00000 0.00000 2.10577 A18 2.16491 0.00000 0.00000 0.00000 0.00000 2.16491 A19 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A20 2.11991 0.00000 0.00000 0.00000 0.00000 2.11991 A21 2.15254 0.00000 0.00000 0.00000 0.00000 2.15254 A22 2.15853 0.00000 0.00000 0.00000 0.00000 2.15853 A23 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A24 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A25 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A26 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A27 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A28 2.08076 0.00000 0.00000 0.00002 0.00002 2.08078 A29 2.24486 0.00000 0.00000 0.00000 0.00000 2.24486 D1 -3.04726 0.00000 0.00000 0.00000 0.00000 -3.04726 D2 0.46925 0.00000 0.00000 -0.00002 -0.00002 0.46924 D3 -0.04171 0.00000 0.00000 0.00000 0.00000 -0.04170 D4 -2.80838 0.00000 0.00000 -0.00001 -0.00001 -2.80839 D5 0.00408 0.00000 0.00000 -0.00003 -0.00003 0.00405 D6 2.98920 0.00000 0.00000 -0.00001 -0.00001 2.98919 D7 -3.00293 0.00000 0.00000 -0.00003 -0.00003 -3.00296 D8 -0.01780 0.00000 0.00000 -0.00002 -0.00002 -0.01782 D9 -0.41281 0.00000 0.00000 0.00007 0.00007 -0.41274 D10 2.72382 0.00000 0.00000 0.00008 0.00008 2.72390 D11 3.09136 0.00000 0.00000 0.00006 0.00006 3.09141 D12 -0.05521 0.00000 0.00000 0.00007 0.00007 -0.05514 D13 2.91552 0.00000 0.00000 0.00002 0.00002 2.91554 D14 -0.06799 0.00000 0.00000 0.00001 0.00001 -0.06798 D15 -0.51191 0.00000 0.00000 0.00002 0.00002 -0.51189 D16 2.78777 0.00000 0.00000 0.00000 0.00000 2.78777 D17 1.15150 0.00000 0.00000 0.00001 0.00001 1.15151 D18 -1.83201 0.00000 0.00000 0.00000 0.00000 -1.83201 D19 0.53466 0.00000 0.00000 0.00004 0.00004 0.53470 D20 -2.58970 0.00000 0.00000 0.00004 0.00004 -2.58966 D21 -2.88151 0.00000 0.00000 0.00003 0.00003 -2.88148 D22 0.27731 0.00000 0.00000 0.00004 0.00004 0.27735 D23 -1.19435 0.00000 0.00000 0.00004 0.00004 -1.19432 D24 1.96447 0.00000 0.00000 0.00004 0.00004 1.96451 D25 -0.89815 0.00000 0.00000 0.00002 0.00002 -0.89813 D26 -3.03650 0.00000 0.00000 0.00002 0.00002 -3.03647 D27 1.19682 0.00000 0.00000 0.00002 0.00002 1.19684 D28 -0.07303 0.00000 0.00000 -0.00007 -0.00007 -0.07310 D29 3.07364 0.00000 0.00000 -0.00009 -0.00009 3.07355 D30 3.05068 0.00000 0.00000 -0.00008 -0.00008 3.05060 D31 -0.08584 0.00000 0.00000 -0.00010 -0.00010 -0.08593 D32 3.11139 0.00000 0.00000 -0.00001 -0.00001 3.11138 D33 -0.02708 0.00000 0.00000 -0.00001 -0.00001 -0.02709 D34 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01140 D35 3.13330 0.00000 0.00000 0.00000 0.00000 3.13331 D36 -3.13570 0.00000 0.00000 -0.00001 -0.00001 -3.13571 D37 -0.00739 0.00000 0.00000 -0.00001 -0.00001 -0.00741 D38 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D39 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D40 1.85590 0.00000 0.00000 -0.00006 -0.00006 1.85585 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000197 0.001800 YES RMS Displacement 0.000056 0.001200 YES Predicted change in Energy=-1.452603D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.388 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4121 -DE/DX = 0.0 ! ! R3 R(1,5) 1.092 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0917 -DE/DX = 0.0 ! ! R5 R(2,10) 1.4778 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3885 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0915 -DE/DX = 0.0 ! ! R8 R(3,9) 1.4885 -DE/DX = 0.0 ! ! R9 R(3,17) 1.9437 -DE/DX = 0.0 ! ! R10 R(4,6) 1.0854 -DE/DX = 0.0 ! ! R11 R(9,10) 1.488 -DE/DX = 0.0 ! ! R12 R(9,12) 1.3399 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3414 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0793 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0793 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0812 -DE/DX = 0.0 ! ! R17 R(12,16) 1.0808 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4715 -DE/DX = 0.0 ! ! R19 R(18,19) 1.4297 -DE/DX = 0.0 ! ! A1 A(2,1,4) 119.806 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.4023 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.3362 -DE/DX = 0.0 ! ! A4 A(1,2,8) 119.9022 -DE/DX = 0.0 ! ! A5 A(1,2,10) 120.2278 -DE/DX = 0.0 ! ! A6 A(8,2,10) 116.4878 -DE/DX = 0.0 ! ! A7 A(4,3,7) 121.2131 -DE/DX = 0.0 ! ! A8 A(4,3,9) 119.6166 -DE/DX = 0.0 ! ! A9 A(4,3,17) 97.4168 -DE/DX = 0.0 ! ! A10 A(7,3,9) 117.2092 -DE/DX = 0.0 ! ! A11 A(7,3,17) 95.5065 -DE/DX = 0.0 ! ! A12 A(9,3,17) 90.9127 -DE/DX = 0.0 ! ! A13 A(1,4,3) 118.0592 -DE/DX = 0.0 ! ! A14 A(1,4,6) 120.1636 -DE/DX = 0.0 ! ! A15 A(3,4,6) 121.1511 -DE/DX = 0.0 ! ! A16 A(3,9,10) 115.3006 -DE/DX = 0.0 ! ! A17 A(3,9,12) 120.6515 -DE/DX = 0.0 ! ! A18 A(10,9,12) 124.04 -DE/DX = 0.0 ! ! A19 A(2,10,9) 115.2059 -DE/DX = 0.0 ! ! A20 A(2,10,11) 121.4618 -DE/DX = 0.0 ! ! A21 A(9,10,11) 123.3317 -DE/DX = 0.0 ! ! A22 A(10,11,13) 123.6749 -DE/DX = 0.0 ! ! A23 A(10,11,14) 123.4099 -DE/DX = 0.0 ! ! A24 A(13,11,14) 112.9114 -DE/DX = 0.0 ! ! A25 A(9,12,15) 123.5169 -DE/DX = 0.0 ! ! A26 A(9,12,16) 123.4457 -DE/DX = 0.0 ! ! A27 A(15,12,16) 113.0372 -DE/DX = 0.0 ! ! A28 A(3,17,18) 119.2188 -DE/DX = 0.0 ! ! A29 A(17,18,19) 128.621 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) -174.595 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) 26.8861 -DE/DX = 0.0 ! ! D3 D(5,1,2,8) -2.3895 -DE/DX = 0.0 ! ! D4 D(5,1,2,10) -160.9084 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 0.2337 -DE/DX = 0.0 ! ! D6 D(2,1,4,6) 171.2688 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) -172.0552 -DE/DX = 0.0 ! ! D8 D(5,1,4,6) -1.0201 -DE/DX = 0.0 ! ! D9 D(1,2,10,9) -23.652 -DE/DX = 0.0 ! ! D10 D(1,2,10,11) 156.0632 -DE/DX = 0.0 ! ! D11 D(8,2,10,9) 177.1217 -DE/DX = 0.0 ! ! D12 D(8,2,10,11) -3.1631 -DE/DX = 0.0 ! ! D13 D(7,3,4,1) 167.047 -DE/DX = 0.0 ! ! D14 D(7,3,4,6) -3.8953 -DE/DX = 0.0 ! ! D15 D(9,3,4,1) -29.3301 -DE/DX = 0.0 ! ! D16 D(9,3,4,6) 159.7275 -DE/DX = 0.0 ! ! D17 D(17,3,4,1) 65.976 -DE/DX = 0.0 ! ! D18 D(17,3,4,6) -104.9663 -DE/DX = 0.0 ! ! D19 D(4,3,9,10) 30.634 -DE/DX = 0.0 ! ! D20 D(4,3,9,12) -148.379 -DE/DX = 0.0 ! ! D21 D(7,3,9,10) -165.0986 -DE/DX = 0.0 ! ! D22 D(7,3,9,12) 15.8884 -DE/DX = 0.0 ! ! D23 D(17,3,9,10) -68.4314 -DE/DX = 0.0 ! ! D24 D(17,3,9,12) 112.5556 -DE/DX = 0.0 ! ! D25 D(4,3,17,18) -51.4604 -DE/DX = 0.0 ! ! D26 D(7,3,17,18) -173.9785 -DE/DX = 0.0 ! ! D27 D(9,3,17,18) 68.5727 -DE/DX = 0.0 ! ! D28 D(3,9,10,2) -4.1842 -DE/DX = 0.0 ! ! D29 D(3,9,10,11) 176.1065 -DE/DX = 0.0 ! ! D30 D(12,9,10,2) 174.791 -DE/DX = 0.0 ! ! D31 D(12,9,10,11) -4.9182 -DE/DX = 0.0 ! ! D32 D(3,9,12,15) 178.2696 -DE/DX = 0.0 ! ! D33 D(3,9,12,16) -1.5518 -DE/DX = 0.0 ! ! D34 D(10,9,12,15) -0.6535 -DE/DX = 0.0 ! ! D35 D(10,9,12,16) 179.5251 -DE/DX = 0.0 ! ! D36 D(2,10,11,13) -179.6623 -DE/DX = 0.0 ! ! D37 D(2,10,11,14) -0.4235 -DE/DX = 0.0 ! ! D38 D(9,10,11,13) 0.0293 -DE/DX = 0.0 ! ! D39 D(9,10,11,14) 179.268 -DE/DX = 0.0 ! ! D40 D(3,17,18,19) 106.3354 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.451016 0.044375 -0.006220 2 6 0 -0.781713 1.273794 -0.559212 3 6 0 -1.704786 -1.034503 -1.747080 4 6 0 -0.921226 -1.144348 -0.606040 5 1 0 0.270837 -0.017887 0.810751 6 1 0 -0.554379 -2.108179 -0.267462 7 1 0 -1.921628 -1.904053 -2.370232 8 1 0 -0.348113 2.188637 -0.150688 9 6 0 -2.554601 0.171867 -1.942545 10 6 0 -2.025018 1.426659 -1.343314 11 6 0 -2.620105 2.620263 -1.486555 12 6 0 -3.718918 0.087962 -2.600252 13 1 0 -3.530518 2.771765 -2.046094 14 1 0 -2.243333 3.529201 -1.043009 15 1 0 -4.384494 0.927546 -2.745326 16 1 0 -4.091015 -0.827376 -3.038313 17 8 0 -0.339191 -0.300696 -2.919528 18 16 0 0.428076 0.875656 -2.480427 19 8 0 1.785264 0.940679 -2.035668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388032 0.000000 3 C 2.401356 2.755237 0.000000 4 C 1.412071 2.422616 1.388526 0.000000 5 H 1.091966 2.157105 3.388081 2.167308 0.000000 6 H 2.170811 3.402138 2.159974 1.085441 2.492558 7 H 3.398180 3.831177 1.091539 2.165717 4.299207 8 H 2.151585 1.091713 3.844172 3.412417 2.485198 9 C 2.861936 2.504194 1.488529 2.487284 3.949651 10 C 2.485158 1.477833 2.514536 2.893442 3.463763 11 C 3.678524 2.460210 3.776638 4.223008 4.538171 12 C 4.172540 3.768185 2.458568 3.650007 5.250171 13 H 4.591632 3.465641 4.232066 4.921190 5.513078 14 H 4.053560 2.730797 4.648993 4.876574 4.726448 15 H 4.873904 4.228359 3.467991 4.567660 5.933939 16 H 4.816963 4.638140 2.721079 4.007990 5.873357 17 O 2.935803 2.871573 1.943697 2.530363 3.790395 18 S 2.754184 2.305032 2.955606 3.068283 3.413942 19 O 3.150074 2.979976 4.020582 3.703548 3.363695 6 7 8 9 10 6 H 0.000000 7 H 2.516482 0.000000 8 H 4.303348 4.914513 0.000000 9 C 3.464881 2.212016 3.485212 0.000000 10 C 3.976847 3.486961 2.194305 1.487965 0.000000 11 C 5.302035 4.662424 2.670728 2.491358 1.341395 12 C 4.503249 2.692821 4.666425 1.339871 2.498260 13 H 5.986217 4.955489 3.749707 2.778959 2.137696 14 H 5.935831 5.602256 2.487008 3.489662 2.135071 15 H 5.479527 3.771520 4.961337 2.136356 2.789602 16 H 4.671816 2.512331 5.607498 2.135361 3.496004 17 O 3.216637 2.318748 3.723349 2.466952 2.882744 18 S 3.842617 3.641434 2.784614 3.111430 2.759402 19 O 4.230368 4.684601 3.108352 4.408421 3.903047 11 12 13 14 15 11 C 0.000000 12 C 2.976619 0.000000 13 H 1.079300 2.746887 0.000000 14 H 1.079286 4.055180 1.799092 0.000000 15 H 2.750066 1.081175 2.149266 3.775058 0.000000 16 H 4.056815 1.080832 3.775245 5.135653 1.803254 17 O 3.973410 3.416950 4.515249 4.670673 4.231241 18 S 3.650048 4.222841 4.410708 4.030372 4.820135 19 O 4.746558 5.598384 5.622324 4.890339 6.210451 16 17 18 19 16 H 0.000000 17 O 3.790474 0.000000 18 S 4.861455 1.471500 0.000000 19 O 6.217876 2.614484 1.429685 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.571846 -0.375750 1.729733 2 6 0 0.205177 0.821860 1.131473 3 6 0 -0.679753 -1.554067 0.052957 4 6 0 0.121437 -1.598691 1.186141 5 1 0 1.305881 -0.387678 2.538090 6 1 0 0.515169 -2.539074 1.558748 7 1 0 -0.884637 -2.453401 -0.530721 8 1 0 0.622796 1.762466 1.495742 9 6 0 -1.560003 -0.376462 -0.179690 10 6 0 -1.051791 0.913798 0.359742 11 6 0 -1.676407 2.086607 0.176125 12 6 0 -2.730794 -0.513995 -0.816548 13 1 0 -2.597550 2.194057 -0.375997 14 1 0 -1.314985 3.021474 0.576443 15 1 0 -3.417647 0.303510 -0.986422 16 1 0 -3.087319 -1.454923 -1.211191 17 8 0 0.652471 -0.838633 -1.168228 18 16 0 1.397955 0.372041 -0.788973 19 8 0 2.759121 0.486272 -0.366863 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5588211 0.9422457 0.8590174 ********************************************************************** 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 -- -1.17073 -1.10936 -1.07008 -1.01843 -0.99499 Alpha occ. eigenvalues -- -0.90240 -0.85086 -0.77492 -0.74983 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58616 -0.54764 Alpha occ. eigenvalues -- -0.54386 -0.52822 -0.52117 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43760 -0.42663 Alpha occ. eigenvalues -- -0.40589 -0.37555 -0.35053 -0.31414 Alpha virt. eigenvalues -- -0.03286 -0.01502 0.01497 0.02436 0.04755 Alpha virt. eigenvalues -- 0.07910 0.09707 0.13078 0.13465 0.14824 Alpha virt. eigenvalues -- 0.16324 0.16933 0.18462 0.19321 0.20272 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22191 0.22623 0.23368 0.26996 0.28009 Alpha virt. eigenvalues -- 0.28578 0.29139 0.32245 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.996850 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.349684 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.877125 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.353763 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.853438 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.827418 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854865 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.828589 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.008096 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.900564 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.400776 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.327579 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.838104 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838673 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839670 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841808 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.624162 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.810144 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.628692 Mulliken charges: 1 1 C 0.003150 2 C -0.349684 3 C 0.122875 4 C -0.353763 5 H 0.146562 6 H 0.172582 7 H 0.145135 8 H 0.171411 9 C -0.008096 10 C 0.099436 11 C -0.400776 12 C -0.327579 13 H 0.161896 14 H 0.161327 15 H 0.160330 16 H 0.158192 17 O -0.624162 18 S 1.189856 19 O -0.628692 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.149712 2 C -0.178273 3 C 0.268010 4 C -0.181181 9 C -0.008096 10 C 0.099436 11 C -0.077553 12 C -0.009056 17 O -0.624162 18 S 1.189856 19 O -0.628692 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4729 Y= 0.3390 Z= 0.0814 Tot= 2.4974 N-N= 3.477638137353D+02 E-N=-6.237553018560D+02 KE=-3.449011244404D+01 1|1| IMPERIAL COLLEGE-CHWS-265|FTS|RPM6|ZDO|C8H8O2S1|MN915|15-Dec-2017 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine||Title Card Required||0,1|C,-0.4510156986,0.0443750172,-0.0 062203141|C,-0.7817126247,1.2737941736,-0.5592121274|C,-1.7047864709,- 1.034502561,-1.7470800975|C,-0.9212260654,-1.144348196,-0.6060403149|H ,0.270836548,-0.0178874239,0.8107509441|H,-0.5543790117,-2.1081788678, -0.2674624391|H,-1.9216284077,-1.9040534722,-2.3702324612|H,-0.3481134 873,2.1886365536,-0.1506876741|C,-2.5546006518,0.1718668446,-1.9425453 674|C,-2.0250176761,1.4266586083,-1.3433140957|C,-2.6201053638,2.62026 32278,-1.4865549589|C,-3.7189183899,0.0879618738,-2.6002523435|H,-3.53 05184201,2.7717654237,-2.0460941519|H,-2.2433332146,3.5292009141,-1.04 30094758|H,-4.3844941599,0.9275462101,-2.745326068|H,-4.0910152968,-0. 8273764014,-3.0383134936|O,-0.3391907548,-0.3006956664,-2.9195277698|S ,0.4280761256,0.8756559846,-2.4804273367|O,1.7852642805,0.9406789372,- 2.0356684546||Version=EM64W-G09RevD.01|State=1-A|HF=0.0064406|RMSD=5.8 04e-009|RMSF=5.254e-007|Dipole=-0.9700071,0.1545635,0.0244139|PG=C01 [ X(C8H8O2S1)]||@ BLACK HOLES SUCK. Job cpu time: 0 days 0 hours 4 minutes 3.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 15:22:51 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\Extension\TS_endo_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.4510156986,0.0443750172,-0.0062203141 C,0,-0.7817126247,1.2737941736,-0.5592121274 C,0,-1.7047864709,-1.034502561,-1.7470800975 C,0,-0.9212260654,-1.144348196,-0.6060403149 H,0,0.270836548,-0.0178874239,0.8107509441 H,0,-0.5543790117,-2.1081788678,-0.2674624391 H,0,-1.9216284077,-1.9040534722,-2.3702324612 H,0,-0.3481134873,2.1886365536,-0.1506876741 C,0,-2.5546006518,0.1718668446,-1.9425453674 C,0,-2.0250176761,1.4266586083,-1.3433140957 C,0,-2.6201053638,2.6202632278,-1.4865549589 C,0,-3.7189183899,0.0879618738,-2.6002523435 H,0,-3.5305184201,2.7717654237,-2.0460941519 H,0,-2.2433332146,3.5292009141,-1.0430094758 H,0,-4.3844941599,0.9275462101,-2.745326068 H,0,-4.0910152968,-0.8273764014,-3.0383134936 O,0,-0.3391907548,-0.3006956664,-2.9195277698 S,0,0.4280761256,0.8756559846,-2.4804273367 O,0,1.7852642805,0.9406789372,-2.0356684546 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.388 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4121 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.092 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.0917 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.4778 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3885 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0915 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.4885 calculate D2E/DX2 analytically ! ! R9 R(3,17) 1.9437 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.0854 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.488 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.3399 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.3414 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0793 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0793 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0812 calculate D2E/DX2 analytically ! ! R17 R(12,16) 1.0808 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4715 calculate D2E/DX2 analytically ! ! R19 R(18,19) 1.4297 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 119.806 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.4023 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.3362 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 119.9022 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 120.2278 calculate D2E/DX2 analytically ! ! A6 A(8,2,10) 116.4878 calculate D2E/DX2 analytically ! ! A7 A(4,3,7) 121.2131 calculate D2E/DX2 analytically ! ! A8 A(4,3,9) 119.6166 calculate D2E/DX2 analytically ! ! A9 A(4,3,17) 97.4168 calculate D2E/DX2 analytically ! ! A10 A(7,3,9) 117.2092 calculate D2E/DX2 analytically ! ! A11 A(7,3,17) 95.5065 calculate D2E/DX2 analytically ! ! A12 A(9,3,17) 90.9127 calculate D2E/DX2 analytically ! ! A13 A(1,4,3) 118.0592 calculate D2E/DX2 analytically ! ! A14 A(1,4,6) 120.1636 calculate D2E/DX2 analytically ! ! A15 A(3,4,6) 121.1511 calculate D2E/DX2 analytically ! ! A16 A(3,9,10) 115.3006 calculate D2E/DX2 analytically ! ! A17 A(3,9,12) 120.6515 calculate D2E/DX2 analytically ! ! A18 A(10,9,12) 124.04 calculate D2E/DX2 analytically ! ! A19 A(2,10,9) 115.2059 calculate D2E/DX2 analytically ! ! A20 A(2,10,11) 121.4618 calculate D2E/DX2 analytically ! ! A21 A(9,10,11) 123.3317 calculate D2E/DX2 analytically ! ! A22 A(10,11,13) 123.6749 calculate D2E/DX2 analytically ! ! A23 A(10,11,14) 123.4099 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 112.9114 calculate D2E/DX2 analytically ! ! A25 A(9,12,15) 123.5169 calculate D2E/DX2 analytically ! ! A26 A(9,12,16) 123.4457 calculate D2E/DX2 analytically ! ! A27 A(15,12,16) 113.0372 calculate D2E/DX2 analytically ! ! A28 A(3,17,18) 119.2188 calculate D2E/DX2 analytically ! ! A29 A(17,18,19) 128.621 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) -174.595 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) 26.8861 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,8) -2.3895 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,10) -160.9084 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) 0.2337 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,6) 171.2688 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,3) -172.0552 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,6) -1.0201 calculate D2E/DX2 analytically ! ! D9 D(1,2,10,9) -23.652 calculate D2E/DX2 analytically ! ! D10 D(1,2,10,11) 156.0632 calculate D2E/DX2 analytically ! ! D11 D(8,2,10,9) 177.1217 calculate D2E/DX2 analytically ! ! D12 D(8,2,10,11) -3.1631 calculate D2E/DX2 analytically ! ! D13 D(7,3,4,1) 167.047 calculate D2E/DX2 analytically ! ! D14 D(7,3,4,6) -3.8953 calculate D2E/DX2 analytically ! ! D15 D(9,3,4,1) -29.3301 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,6) 159.7275 calculate D2E/DX2 analytically ! ! D17 D(17,3,4,1) 65.976 calculate D2E/DX2 analytically ! ! D18 D(17,3,4,6) -104.9663 calculate D2E/DX2 analytically ! ! D19 D(4,3,9,10) 30.634 calculate D2E/DX2 analytically ! ! D20 D(4,3,9,12) -148.379 calculate D2E/DX2 analytically ! ! D21 D(7,3,9,10) -165.0986 calculate D2E/DX2 analytically ! ! D22 D(7,3,9,12) 15.8884 calculate D2E/DX2 analytically ! ! D23 D(17,3,9,10) -68.4314 calculate D2E/DX2 analytically ! ! D24 D(17,3,9,12) 112.5556 calculate D2E/DX2 analytically ! ! D25 D(4,3,17,18) -51.4604 calculate D2E/DX2 analytically ! ! D26 D(7,3,17,18) -173.9785 calculate D2E/DX2 analytically ! ! D27 D(9,3,17,18) 68.5727 calculate D2E/DX2 analytically ! ! D28 D(3,9,10,2) -4.1842 calculate D2E/DX2 analytically ! ! D29 D(3,9,10,11) 176.1065 calculate D2E/DX2 analytically ! ! D30 D(12,9,10,2) 174.791 calculate D2E/DX2 analytically ! ! D31 D(12,9,10,11) -4.9182 calculate D2E/DX2 analytically ! ! D32 D(3,9,12,15) 178.2696 calculate D2E/DX2 analytically ! ! D33 D(3,9,12,16) -1.5518 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,15) -0.6535 calculate D2E/DX2 analytically ! ! D35 D(10,9,12,16) 179.5251 calculate D2E/DX2 analytically ! ! D36 D(2,10,11,13) -179.6623 calculate D2E/DX2 analytically ! ! D37 D(2,10,11,14) -0.4235 calculate D2E/DX2 analytically ! ! D38 D(9,10,11,13) 0.0293 calculate D2E/DX2 analytically ! ! D39 D(9,10,11,14) 179.268 calculate D2E/DX2 analytically ! ! D40 D(3,17,18,19) 106.3354 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.451016 0.044375 -0.006220 2 6 0 -0.781713 1.273794 -0.559212 3 6 0 -1.704786 -1.034503 -1.747080 4 6 0 -0.921226 -1.144348 -0.606040 5 1 0 0.270837 -0.017887 0.810751 6 1 0 -0.554379 -2.108179 -0.267462 7 1 0 -1.921628 -1.904053 -2.370232 8 1 0 -0.348113 2.188637 -0.150688 9 6 0 -2.554601 0.171867 -1.942545 10 6 0 -2.025018 1.426659 -1.343314 11 6 0 -2.620105 2.620263 -1.486555 12 6 0 -3.718918 0.087962 -2.600252 13 1 0 -3.530518 2.771765 -2.046094 14 1 0 -2.243333 3.529201 -1.043009 15 1 0 -4.384494 0.927546 -2.745326 16 1 0 -4.091015 -0.827376 -3.038313 17 8 0 -0.339191 -0.300696 -2.919528 18 16 0 0.428076 0.875656 -2.480427 19 8 0 1.785264 0.940679 -2.035668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388032 0.000000 3 C 2.401356 2.755237 0.000000 4 C 1.412071 2.422616 1.388526 0.000000 5 H 1.091966 2.157105 3.388081 2.167308 0.000000 6 H 2.170811 3.402138 2.159974 1.085441 2.492558 7 H 3.398180 3.831177 1.091539 2.165717 4.299207 8 H 2.151585 1.091713 3.844172 3.412417 2.485198 9 C 2.861936 2.504194 1.488529 2.487284 3.949651 10 C 2.485158 1.477833 2.514536 2.893442 3.463763 11 C 3.678524 2.460210 3.776638 4.223008 4.538171 12 C 4.172540 3.768185 2.458568 3.650007 5.250171 13 H 4.591632 3.465641 4.232066 4.921190 5.513078 14 H 4.053560 2.730797 4.648993 4.876574 4.726448 15 H 4.873904 4.228359 3.467991 4.567660 5.933939 16 H 4.816963 4.638140 2.721079 4.007990 5.873357 17 O 2.935803 2.871573 1.943697 2.530363 3.790395 18 S 2.754184 2.305032 2.955606 3.068283 3.413942 19 O 3.150074 2.979976 4.020582 3.703548 3.363695 6 7 8 9 10 6 H 0.000000 7 H 2.516482 0.000000 8 H 4.303348 4.914513 0.000000 9 C 3.464881 2.212016 3.485212 0.000000 10 C 3.976847 3.486961 2.194305 1.487965 0.000000 11 C 5.302035 4.662424 2.670728 2.491358 1.341395 12 C 4.503249 2.692821 4.666425 1.339871 2.498260 13 H 5.986217 4.955489 3.749707 2.778959 2.137696 14 H 5.935831 5.602256 2.487008 3.489662 2.135071 15 H 5.479527 3.771520 4.961337 2.136356 2.789602 16 H 4.671816 2.512331 5.607498 2.135361 3.496004 17 O 3.216637 2.318748 3.723349 2.466952 2.882744 18 S 3.842617 3.641434 2.784614 3.111430 2.759402 19 O 4.230368 4.684601 3.108352 4.408421 3.903047 11 12 13 14 15 11 C 0.000000 12 C 2.976619 0.000000 13 H 1.079300 2.746887 0.000000 14 H 1.079286 4.055180 1.799092 0.000000 15 H 2.750066 1.081175 2.149266 3.775058 0.000000 16 H 4.056815 1.080832 3.775245 5.135653 1.803254 17 O 3.973410 3.416950 4.515249 4.670673 4.231241 18 S 3.650048 4.222841 4.410708 4.030372 4.820135 19 O 4.746558 5.598384 5.622324 4.890339 6.210451 16 17 18 19 16 H 0.000000 17 O 3.790474 0.000000 18 S 4.861455 1.471500 0.000000 19 O 6.217876 2.614484 1.429685 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.571846 -0.375750 1.729733 2 6 0 0.205177 0.821860 1.131473 3 6 0 -0.679753 -1.554067 0.052957 4 6 0 0.121437 -1.598691 1.186141 5 1 0 1.305881 -0.387678 2.538090 6 1 0 0.515169 -2.539074 1.558748 7 1 0 -0.884637 -2.453401 -0.530721 8 1 0 0.622796 1.762466 1.495742 9 6 0 -1.560003 -0.376462 -0.179690 10 6 0 -1.051791 0.913798 0.359742 11 6 0 -1.676407 2.086607 0.176125 12 6 0 -2.730794 -0.513995 -0.816548 13 1 0 -2.597550 2.194057 -0.375997 14 1 0 -1.314985 3.021474 0.576443 15 1 0 -3.417647 0.303510 -0.986422 16 1 0 -3.087319 -1.454923 -1.211191 17 8 0 0.652471 -0.838633 -1.168228 18 16 0 1.397955 0.372041 -0.788973 19 8 0 2.759121 0.486272 -0.366863 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5588211 0.9422457 0.8590174 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 347.7638137353 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\Extension\TS_endo_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644061485423E-02 A.U. after 2 cycles NFock= 1 Conv=0.94D-09 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to 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=2.70D-01 Max=4.56D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.25D-02 Max=8.90D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.67D-02 Max=2.38D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.87D-03 Max=6.63D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.76D-03 Max=2.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=5.96D-04 Max=5.53D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.90D-04 Max=1.83D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.62D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.14D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=2.67D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=7.35D-07 Max=6.89D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.51D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.74D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.52D-09 Max=3.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.64 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 -- -1.17073 -1.10936 -1.07008 -1.01843 -0.99499 Alpha occ. eigenvalues -- -0.90240 -0.85086 -0.77492 -0.74983 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58616 -0.54764 Alpha occ. eigenvalues -- -0.54386 -0.52822 -0.52117 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43760 -0.42663 Alpha occ. eigenvalues -- -0.40589 -0.37555 -0.35053 -0.31414 Alpha virt. eigenvalues -- -0.03286 -0.01502 0.01497 0.02436 0.04755 Alpha virt. eigenvalues -- 0.07910 0.09707 0.13078 0.13465 0.14824 Alpha virt. eigenvalues -- 0.16324 0.16933 0.18462 0.19321 0.20272 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22191 0.22623 0.23368 0.26996 0.28009 Alpha virt. eigenvalues -- 0.28578 0.29139 0.32245 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.996850 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.349684 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.877125 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.353763 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.853438 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.827418 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854865 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.828589 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.008096 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.900564 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.400776 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.327579 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.838104 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838673 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839670 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841808 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.624162 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.810144 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.628692 Mulliken charges: 1 1 C 0.003150 2 C -0.349684 3 C 0.122875 4 C -0.353763 5 H 0.146562 6 H 0.172582 7 H 0.145135 8 H 0.171411 9 C -0.008096 10 C 0.099436 11 C -0.400776 12 C -0.327579 13 H 0.161896 14 H 0.161327 15 H 0.160330 16 H 0.158192 17 O -0.624162 18 S 1.189856 19 O -0.628692 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.149712 2 C -0.178273 3 C 0.268010 4 C -0.181181 9 C -0.008096 10 C 0.099436 11 C -0.077553 12 C -0.009056 17 O -0.624162 18 S 1.189856 19 O -0.628692 APT charges: 1 1 C 0.309535 2 C -0.612415 3 C 0.339086 4 C -0.744523 5 H 0.163260 6 H 0.217048 7 H 0.145206 8 H 0.185962 9 C -0.023553 10 C 0.219187 11 C -0.519303 12 C -0.397916 13 H 0.170381 14 H 0.218239 15 H 0.166713 16 H 0.215830 17 O -0.566512 18 S 1.275774 19 O -0.762026 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.472795 2 C -0.426453 3 C 0.484293 4 C -0.527475 9 C -0.023553 10 C 0.219187 11 C -0.130683 12 C -0.015373 17 O -0.566512 18 S 1.275774 19 O -0.762026 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4729 Y= 0.3390 Z= 0.0814 Tot= 2.4974 N-N= 3.477638137353D+02 E-N=-6.237553018634D+02 KE=-3.449011244261D+01 Exact polarizability: 120.737 11.410 119.328 18.430 3.486 76.850 Approx polarizability: 95.246 15.574 98.095 20.919 3.372 65.973 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 --- -453.5448 -1.0629 -0.7346 -0.1862 0.3684 0.5616 Low frequencies --- 1.6472 57.3961 91.9006 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 37.2513452 41.3769665 34.4241450 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 -- -453.5448 57.3961 91.9005 Red. masses -- 9.1991 3.7856 7.4138 Frc consts -- 1.1149 0.0073 0.0369 IR Inten -- 35.5332 0.1062 6.8368 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 0.01 0.03 0.06 0.01 -0.06 -0.15 0.10 2 6 -0.20 0.01 0.32 0.04 0.04 -0.03 0.03 -0.11 0.11 3 6 -0.35 -0.17 0.37 -0.02 0.01 0.08 -0.03 -0.05 0.01 4 6 -0.07 -0.05 -0.04 -0.02 0.04 0.08 -0.10 -0.11 0.06 5 1 0.19 -0.05 -0.16 0.06 0.08 -0.02 -0.10 -0.20 0.13 6 1 0.24 0.03 -0.12 -0.06 0.05 0.14 -0.18 -0.14 0.07 7 1 -0.28 -0.10 0.24 -0.05 -0.03 0.14 -0.07 -0.03 0.00 8 1 -0.11 0.04 0.14 0.07 0.05 -0.09 0.06 -0.15 0.15 9 6 -0.01 -0.03 0.04 0.04 0.03 -0.04 0.04 0.01 -0.01 10 6 -0.01 -0.02 0.02 -0.02 0.01 0.06 0.10 -0.02 0.01 11 6 0.01 -0.01 -0.02 -0.14 -0.02 0.25 0.25 0.04 -0.13 12 6 0.00 0.02 -0.02 0.16 0.07 -0.27 0.06 0.09 -0.06 13 1 0.05 0.00 -0.08 -0.20 -0.03 0.35 0.33 0.12 -0.24 14 1 -0.01 -0.01 0.01 -0.18 -0.04 0.32 0.32 0.02 -0.13 15 1 0.08 0.05 -0.14 0.22 0.09 -0.40 0.11 0.13 -0.07 16 1 -0.04 0.02 0.03 0.21 0.08 -0.34 0.01 0.12 -0.08 17 8 0.27 0.16 -0.27 0.00 -0.09 0.04 0.06 -0.16 0.13 18 16 0.09 -0.04 -0.11 -0.02 -0.05 -0.04 -0.11 -0.01 0.00 19 8 0.02 0.04 -0.02 -0.01 0.01 -0.08 -0.09 0.41 -0.20 4 5 6 A A A Frequencies -- 145.8020 175.8648 222.9976 Red. masses -- 6.3132 10.7388 5.6720 Frc consts -- 0.0791 0.1957 0.1662 IR Inten -- 4.2280 6.3288 16.4934 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.01 0.09 0.20 0.02 -0.14 -0.10 0.05 0.13 2 6 -0.01 -0.01 0.14 0.11 0.02 -0.10 -0.19 0.08 0.29 3 6 0.06 -0.04 0.10 0.00 -0.01 0.04 0.20 0.11 -0.16 4 6 0.13 -0.02 0.05 0.14 0.01 -0.06 0.12 0.06 -0.10 5 1 0.08 0.00 0.08 0.33 0.04 -0.25 -0.19 0.02 0.21 6 1 0.19 -0.01 0.01 0.19 0.02 -0.09 0.21 0.07 -0.20 7 1 0.06 -0.05 0.13 -0.10 -0.03 0.11 0.21 0.13 -0.20 8 1 -0.07 -0.01 0.19 0.16 0.02 -0.15 -0.23 0.07 0.35 9 6 0.06 -0.04 0.05 0.04 0.02 0.03 0.10 0.08 -0.03 10 6 0.04 -0.03 0.05 0.06 0.03 0.00 -0.04 0.09 0.09 11 6 0.15 -0.01 -0.17 0.10 0.05 0.01 -0.05 0.07 0.00 12 6 0.19 -0.03 -0.18 0.05 0.07 0.01 0.06 0.01 0.06 13 1 0.23 -0.01 -0.30 0.08 0.08 0.06 0.06 0.05 -0.19 14 1 0.16 0.01 -0.23 0.16 0.04 -0.02 -0.18 0.07 0.11 15 1 0.24 -0.02 -0.33 0.09 0.10 -0.01 -0.06 -0.06 0.22 16 1 0.26 -0.03 -0.25 0.00 0.08 0.02 0.14 0.01 -0.01 17 8 -0.23 0.17 -0.06 0.03 -0.16 -0.14 0.06 -0.16 -0.08 18 16 -0.14 0.10 0.02 -0.13 -0.07 -0.12 -0.04 -0.11 -0.05 19 8 -0.09 -0.22 -0.04 -0.35 0.12 0.55 -0.06 -0.06 -0.05 7 8 9 A A A Frequencies -- 261.7538 307.3443 329.2988 Red. masses -- 4.4658 12.7383 2.6947 Frc consts -- 0.1803 0.7089 0.1722 IR Inten -- 0.1913 57.4889 7.5243 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.01 -0.17 0.06 -0.03 -0.09 0.02 0.01 -0.05 2 6 -0.07 0.03 0.03 -0.01 0.00 -0.01 -0.04 0.00 -0.02 3 6 -0.07 0.01 0.01 -0.05 -0.05 0.02 -0.04 0.04 0.01 4 6 0.19 0.01 -0.17 -0.01 -0.04 -0.03 0.00 0.01 -0.04 5 1 0.37 0.01 -0.33 0.17 -0.05 -0.19 0.07 0.02 -0.10 6 1 0.36 0.02 -0.34 0.05 -0.04 -0.07 0.04 0.01 -0.08 7 1 -0.18 0.00 0.06 -0.05 -0.03 -0.02 -0.06 0.03 0.01 8 1 -0.15 0.04 0.09 -0.06 -0.01 0.08 -0.05 0.00 -0.01 9 6 -0.10 0.00 0.07 0.03 -0.01 -0.03 -0.06 0.03 -0.01 10 6 -0.10 0.00 0.07 0.00 0.00 -0.01 -0.06 0.04 -0.01 11 6 -0.06 0.00 -0.11 -0.06 -0.04 -0.05 0.14 0.17 0.10 12 6 -0.04 0.10 -0.08 -0.04 0.16 0.05 -0.01 -0.24 -0.05 13 1 -0.03 -0.05 -0.17 -0.04 -0.10 -0.10 0.15 0.43 0.15 14 1 -0.06 0.05 -0.23 -0.15 -0.01 -0.03 0.37 0.05 0.18 15 1 0.02 0.15 -0.10 0.06 0.27 0.15 -0.18 -0.42 -0.17 16 1 -0.05 0.15 -0.18 -0.20 0.23 0.03 0.22 -0.37 0.03 17 8 -0.03 -0.05 0.11 0.49 -0.25 0.21 0.06 -0.03 0.01 18 16 0.01 -0.08 0.14 -0.18 0.30 -0.02 -0.03 0.01 0.04 19 8 0.05 0.06 -0.06 -0.05 -0.35 -0.06 0.00 -0.03 -0.02 10 11 12 A A A Frequencies -- 340.1501 402.0507 429.1227 Red. masses -- 11.7566 2.5724 3.0362 Frc consts -- 0.8014 0.2450 0.3294 IR Inten -- 81.9686 0.1841 7.8649 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.09 -0.01 -0.08 0.08 0.10 -0.05 0.01 0.06 2 6 -0.13 -0.06 0.14 -0.05 0.00 -0.05 0.07 -0.01 -0.09 3 6 0.01 0.08 -0.03 0.03 -0.05 0.02 0.04 0.05 -0.03 4 6 -0.02 -0.07 0.01 0.14 0.06 -0.03 -0.03 0.03 0.03 5 1 0.17 -0.11 -0.13 -0.25 0.17 0.25 -0.12 0.02 0.12 6 1 -0.04 -0.10 -0.07 0.36 0.11 -0.13 -0.05 0.01 0.02 7 1 0.02 0.11 -0.10 0.10 -0.09 0.06 0.13 0.10 -0.13 8 1 -0.12 -0.09 0.16 -0.14 0.05 -0.08 0.16 -0.01 -0.21 9 6 -0.16 0.01 0.14 -0.07 -0.12 -0.03 -0.12 -0.03 0.20 10 6 -0.15 -0.03 0.21 -0.03 -0.12 -0.08 -0.11 -0.04 0.19 11 6 0.03 0.03 -0.06 0.12 -0.01 0.08 0.02 -0.01 -0.06 12 6 -0.02 -0.05 -0.10 -0.10 0.09 -0.04 0.00 0.02 -0.05 13 1 0.09 0.06 -0.15 0.08 0.24 0.20 -0.12 -0.07 0.17 14 1 0.13 0.04 -0.19 0.35 -0.13 0.16 0.27 0.08 -0.50 15 1 -0.12 -0.13 -0.08 0.10 0.27 -0.02 -0.09 -0.02 0.13 16 1 0.19 -0.04 -0.33 -0.32 0.19 -0.06 0.22 0.11 -0.46 17 8 -0.13 0.00 0.42 0.00 0.00 0.03 0.10 -0.03 -0.15 18 16 0.18 0.09 -0.37 0.01 0.01 -0.02 0.00 0.00 0.01 19 8 0.04 -0.01 0.14 0.00 0.00 0.00 0.02 0.00 -0.01 13 14 15 A A A Frequencies -- 454.9142 492.4352 550.1949 Red. masses -- 2.7988 3.6321 3.5550 Frc consts -- 0.3413 0.5189 0.6341 IR Inten -- 7.3054 3.6371 2.4800 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.06 -0.02 0.04 0.01 0.15 -0.11 0.11 -0.12 2 6 -0.03 0.03 0.09 0.17 0.01 0.08 0.05 0.20 0.06 3 6 0.06 0.04 -0.06 -0.12 0.14 -0.01 -0.09 -0.18 -0.11 4 6 -0.13 0.12 0.10 0.02 0.14 -0.12 -0.10 0.07 -0.14 5 1 0.41 0.01 -0.24 -0.12 -0.12 0.29 -0.14 -0.05 -0.08 6 1 -0.40 0.08 0.29 0.13 0.08 -0.35 0.00 0.15 -0.02 7 1 0.16 -0.03 0.00 -0.14 0.10 0.03 -0.12 -0.18 -0.07 8 1 -0.10 0.09 0.01 0.14 0.03 0.06 0.04 0.19 0.08 9 6 -0.03 -0.05 -0.13 -0.12 0.09 -0.05 0.09 -0.06 0.03 10 6 -0.03 -0.13 0.06 0.18 -0.05 0.01 0.08 -0.04 0.04 11 6 0.08 -0.08 0.01 0.02 -0.16 0.00 0.07 -0.06 0.03 12 6 -0.10 0.01 -0.03 -0.11 -0.08 -0.07 0.10 -0.03 0.04 13 1 0.23 0.05 -0.19 -0.05 -0.41 0.03 -0.11 -0.11 0.33 14 1 0.07 -0.15 0.20 -0.16 -0.05 -0.11 0.26 -0.01 -0.26 15 1 -0.17 0.02 0.27 -0.20 -0.21 -0.30 -0.07 -0.09 0.40 16 1 -0.10 0.09 -0.22 0.02 -0.22 0.12 0.27 0.06 -0.32 17 8 0.01 0.00 -0.04 0.02 -0.02 0.03 -0.04 0.02 0.10 18 16 0.00 -0.01 0.01 -0.01 0.00 -0.01 -0.01 -0.01 0.01 19 8 0.00 0.00 0.00 -0.02 -0.01 0.01 -0.02 -0.01 0.00 16 17 18 A A A Frequencies -- 599.2456 604.6226 721.5828 Red. masses -- 1.1494 1.4050 3.4747 Frc consts -- 0.2432 0.3026 1.0659 IR Inten -- 6.5045 4.0186 4.1235 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.02 0.04 -0.03 0.04 0.00 0.00 -0.07 2 6 -0.04 0.00 0.06 -0.02 -0.06 0.00 -0.03 0.05 0.06 3 6 0.04 0.02 -0.03 -0.01 0.03 0.06 0.05 0.05 -0.01 4 6 -0.03 0.00 0.02 0.05 -0.03 0.03 -0.03 -0.04 0.05 5 1 0.09 -0.02 -0.07 0.01 0.02 0.06 0.04 0.00 -0.10 6 1 -0.11 -0.02 0.07 0.03 -0.05 -0.01 -0.06 -0.04 0.08 7 1 0.08 0.03 -0.06 -0.10 -0.02 0.16 0.25 0.17 -0.26 8 1 -0.12 0.00 0.14 -0.08 -0.06 0.08 -0.23 0.03 0.33 9 6 -0.01 -0.01 0.00 0.02 0.04 -0.09 -0.16 -0.05 0.26 10 6 0.02 0.00 -0.04 0.02 0.02 -0.08 0.18 0.03 -0.26 11 6 0.00 0.00 0.00 -0.03 0.02 0.00 0.00 -0.03 0.03 12 6 -0.01 0.00 0.00 -0.03 0.01 0.00 -0.01 0.01 -0.04 13 1 -0.31 -0.08 0.51 -0.22 -0.04 0.30 0.04 -0.01 -0.02 14 1 0.30 0.08 -0.45 0.12 0.06 -0.24 -0.21 -0.10 0.39 15 1 0.16 0.08 -0.30 -0.32 -0.12 0.54 -0.07 -0.03 0.03 16 1 -0.18 -0.06 0.30 0.22 0.11 -0.47 0.21 0.08 -0.41 17 8 0.00 0.00 -0.01 -0.01 0.01 0.01 0.01 -0.02 -0.02 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 19 20 21 A A A Frequencies -- 783.7304 824.2755 840.9484 Red. masses -- 1.3368 5.2221 3.0404 Frc consts -- 0.4838 2.0905 1.2668 IR Inten -- 115.6938 0.1224 1.2010 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.04 0.19 -0.01 0.24 -0.06 0.02 -0.04 2 6 0.00 -0.02 0.01 -0.06 -0.21 -0.02 -0.12 -0.06 -0.09 3 6 0.02 0.01 0.01 -0.09 -0.10 -0.14 -0.04 0.18 0.03 4 6 -0.06 -0.02 0.03 -0.11 0.27 -0.13 -0.05 0.02 0.01 5 1 0.32 -0.04 -0.28 0.27 -0.14 0.14 0.07 0.14 -0.16 6 1 0.41 0.04 -0.31 -0.25 0.16 -0.19 0.14 -0.01 -0.29 7 1 0.40 0.14 -0.34 -0.16 -0.19 0.04 -0.21 0.22 0.02 8 1 0.31 -0.01 -0.36 -0.03 -0.12 -0.25 -0.31 0.02 -0.04 9 6 0.01 -0.01 -0.02 0.04 -0.08 0.15 0.09 0.11 0.05 10 6 0.01 0.01 -0.02 -0.04 0.04 -0.15 -0.02 -0.15 -0.03 11 6 0.00 0.01 0.00 -0.09 0.08 -0.04 0.04 -0.18 -0.01 12 6 0.00 0.00 -0.01 0.14 -0.02 0.06 0.13 0.07 0.09 13 1 -0.04 -0.01 0.05 -0.11 0.30 0.06 0.06 0.08 0.05 14 1 -0.01 0.02 -0.02 0.02 -0.02 0.13 0.33 -0.33 0.12 15 1 -0.02 0.00 0.06 0.29 0.12 0.08 -0.01 -0.10 -0.02 16 1 -0.01 0.01 -0.02 0.08 0.07 -0.06 0.40 -0.10 0.21 17 8 0.03 0.07 0.06 0.00 0.01 0.02 -0.01 -0.01 0.00 18 16 -0.01 -0.04 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 19 8 -0.05 -0.01 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 22 23 24 A A A Frequencies -- 863.5402 920.2103 945.9428 Red. masses -- 2.6208 1.4089 1.5571 Frc consts -- 1.1515 0.7029 0.8209 IR Inten -- 4.6626 4.4353 7.6766 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 -0.04 0.08 -0.01 -0.04 0.02 0.02 0.03 2 6 -0.02 -0.02 -0.02 0.06 -0.01 -0.07 -0.03 -0.04 -0.03 3 6 0.01 0.04 0.01 -0.03 0.00 0.02 -0.01 -0.14 -0.02 4 6 0.09 -0.02 -0.08 -0.08 0.03 0.04 0.02 0.02 0.01 5 1 -0.34 0.07 0.31 -0.27 0.01 0.27 0.03 0.10 0.02 6 1 -0.62 -0.09 0.44 0.28 0.05 -0.26 0.05 0.09 0.17 7 1 0.04 0.12 -0.12 0.25 0.07 -0.19 0.28 -0.07 -0.20 8 1 0.05 0.01 -0.17 -0.47 -0.01 0.55 -0.16 -0.01 0.05 9 6 0.00 0.02 0.02 0.02 -0.01 -0.02 -0.01 0.04 -0.01 10 6 -0.01 -0.03 0.00 -0.03 0.01 0.03 0.00 0.00 0.01 11 6 0.00 -0.03 -0.01 -0.01 0.02 0.01 0.02 0.01 0.02 12 6 0.01 0.02 0.01 0.02 -0.02 0.00 -0.04 0.13 0.01 13 1 0.02 0.04 -0.02 0.04 0.00 -0.08 0.02 -0.15 -0.02 14 1 0.05 -0.06 0.04 -0.03 0.05 -0.05 -0.10 0.08 -0.06 15 1 -0.02 -0.02 -0.05 0.09 0.06 0.08 -0.44 -0.33 -0.29 16 1 0.07 -0.02 0.05 -0.09 0.03 -0.01 0.48 -0.20 0.21 17 8 0.11 0.18 0.10 0.02 0.04 0.01 -0.01 -0.01 0.00 18 16 -0.01 -0.08 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 19 8 -0.14 -0.03 -0.04 -0.03 0.00 -0.01 0.01 0.00 0.00 25 26 27 A A A Frequencies -- 950.0932 981.8032 988.0878 Red. masses -- 1.5577 1.6255 1.5650 Frc consts -- 0.8285 0.9232 0.9002 IR Inten -- 3.4852 13.3714 44.1677 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 -0.01 -0.09 -0.01 0.07 0.08 -0.01 -0.08 2 6 0.09 0.07 0.07 0.09 0.01 -0.04 -0.05 0.00 0.04 3 6 -0.01 -0.02 0.02 0.08 -0.02 -0.05 0.09 0.00 -0.06 4 6 -0.01 -0.03 0.02 0.00 0.00 0.01 -0.09 -0.01 0.07 5 1 -0.16 -0.15 0.19 0.39 -0.10 -0.36 -0.35 0.03 0.31 6 1 0.05 -0.03 -0.03 0.09 0.03 0.00 0.36 0.04 -0.25 7 1 0.14 0.03 -0.12 -0.35 -0.21 0.41 -0.37 -0.20 0.41 8 1 0.19 0.03 0.00 -0.20 -0.04 0.41 0.21 0.01 -0.28 9 6 0.00 0.01 -0.01 -0.02 -0.01 0.01 -0.02 -0.01 0.02 10 6 -0.04 0.00 -0.02 0.00 0.01 0.01 0.00 0.00 -0.01 11 6 -0.12 -0.04 -0.08 -0.04 -0.01 -0.01 0.02 0.01 0.00 12 6 -0.02 0.04 0.00 -0.03 0.03 0.00 -0.02 0.03 0.00 13 1 -0.07 0.65 0.07 0.03 0.20 -0.06 -0.03 -0.09 0.05 14 1 0.42 -0.31 0.19 0.12 -0.06 0.01 -0.10 0.03 0.04 15 1 -0.14 -0.10 -0.06 -0.08 -0.06 -0.15 -0.09 -0.07 -0.14 16 1 0.12 -0.06 0.07 0.08 -0.03 0.01 0.12 -0.04 0.01 17 8 -0.01 -0.02 -0.01 0.05 0.07 0.01 0.02 0.03 0.00 18 16 0.00 0.01 0.00 0.01 -0.03 0.00 0.01 0.00 0.00 19 8 0.02 0.00 0.01 -0.07 -0.01 -0.02 -0.03 -0.01 -0.01 28 29 30 A A A Frequencies -- 1026.0047 1039.1610 1137.3088 Red. masses -- 1.3821 1.3604 1.5413 Frc consts -- 0.8572 0.8655 1.1746 IR Inten -- 50.1780 115.9099 13.2715 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.06 -0.04 -0.10 2 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.04 -0.07 0.00 3 6 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.05 0.05 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.13 -0.03 5 1 -0.03 0.01 0.03 -0.01 0.00 0.01 -0.10 -0.14 -0.06 6 1 0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.07 0.22 0.16 7 1 -0.03 0.00 0.01 0.06 0.01 -0.03 0.48 -0.25 0.33 8 1 0.06 0.00 -0.08 0.02 0.00 -0.03 0.42 -0.39 0.29 9 6 -0.01 -0.01 0.02 0.02 0.01 -0.05 0.00 -0.02 0.00 10 6 0.03 0.01 -0.05 0.01 0.00 -0.01 0.03 0.03 0.02 11 6 -0.08 -0.02 0.14 -0.02 -0.01 0.04 -0.01 -0.02 -0.01 12 6 0.02 0.01 -0.05 -0.07 -0.03 0.14 0.00 0.01 0.00 13 1 0.34 0.08 -0.55 0.11 0.03 -0.17 -0.01 0.02 0.01 14 1 0.33 0.11 -0.56 0.11 0.03 -0.18 0.07 -0.06 0.03 15 1 -0.10 -0.04 0.18 0.30 0.13 -0.57 0.00 0.00 0.01 16 1 -0.09 -0.04 0.18 0.30 0.13 -0.58 0.04 -0.02 0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1146.7184 1160.5559 1182.5714 Red. masses -- 1.4848 11.1860 1.0784 Frc consts -- 1.1503 8.8768 0.8885 IR Inten -- 40.9033 200.9440 2.6814 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.00 -0.03 0.01 0.00 0.00 0.01 2 6 -0.04 -0.06 -0.01 0.00 0.05 0.02 -0.02 0.02 -0.01 3 6 -0.01 -0.07 -0.05 -0.08 0.00 0.05 -0.02 -0.01 -0.02 4 6 0.01 0.00 0.03 0.03 0.01 0.00 0.00 -0.02 0.01 5 1 0.01 0.49 0.00 0.01 -0.23 -0.01 0.05 0.70 -0.01 6 1 0.33 0.28 0.39 -0.23 -0.21 -0.28 -0.31 -0.32 -0.43 7 1 -0.30 0.16 -0.28 0.33 -0.07 0.01 0.15 -0.14 0.11 8 1 0.15 -0.18 0.12 -0.08 0.17 -0.26 0.15 -0.10 0.13 9 6 -0.02 0.10 0.00 0.02 -0.04 -0.02 0.00 -0.03 0.00 10 6 0.07 0.03 0.05 -0.02 -0.01 -0.01 0.04 0.03 0.03 11 6 -0.02 -0.04 -0.02 0.00 0.02 0.01 -0.01 -0.01 -0.01 12 6 -0.01 -0.05 -0.02 0.01 0.02 0.01 -0.01 0.00 0.00 13 1 0.00 0.09 0.01 0.00 -0.01 0.00 0.00 0.05 0.01 14 1 0.16 -0.13 0.07 -0.05 0.06 -0.05 0.05 -0.03 0.02 15 1 0.08 0.06 0.04 -0.01 -0.01 0.03 -0.03 -0.02 -0.02 16 1 -0.20 0.07 -0.09 0.10 -0.04 0.04 0.01 -0.01 0.01 17 8 0.00 -0.01 -0.01 -0.11 -0.21 -0.08 0.00 0.00 0.00 18 16 0.02 0.01 0.01 0.33 0.14 0.11 0.00 0.00 0.00 19 8 -0.04 0.00 -0.01 -0.53 -0.05 -0.16 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1244.5180 1305.5621 1328.9142 Red. masses -- 1.3881 1.3337 1.2449 Frc consts -- 1.2667 1.3394 1.2953 IR Inten -- 0.3016 15.3390 17.5493 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 -0.01 -0.05 0.00 -0.02 -0.01 -0.03 2 6 0.02 0.02 0.01 0.07 -0.01 0.05 -0.02 -0.04 0.00 3 6 0.01 0.03 0.02 -0.05 0.08 -0.03 0.01 0.02 0.03 4 6 0.00 0.02 0.01 -0.02 -0.04 -0.04 0.00 0.04 -0.01 5 1 0.01 0.05 0.00 0.02 0.43 -0.02 -0.03 -0.01 -0.03 6 1 -0.02 0.01 -0.02 0.21 0.21 0.32 -0.03 0.01 -0.03 7 1 -0.43 0.35 -0.32 0.11 -0.07 0.12 -0.10 0.11 -0.07 8 1 0.47 -0.33 0.39 -0.11 0.12 -0.10 -0.12 0.05 -0.10 9 6 0.03 -0.12 -0.02 -0.01 -0.06 -0.01 0.04 -0.07 0.01 10 6 -0.08 -0.04 -0.05 -0.02 -0.04 -0.02 0.07 0.01 0.04 11 6 0.02 0.03 0.02 0.01 0.00 0.01 0.00 -0.03 0.00 12 6 0.00 0.04 0.01 0.00 0.01 0.00 0.02 0.01 0.02 13 1 0.00 -0.10 -0.02 0.00 0.34 0.06 0.02 0.50 0.10 14 1 -0.11 0.09 -0.05 -0.33 0.20 -0.17 -0.32 0.18 -0.17 15 1 -0.07 -0.06 -0.05 0.18 0.19 0.13 -0.33 -0.35 -0.25 16 1 0.14 -0.05 0.05 0.32 -0.18 0.13 -0.36 0.22 -0.14 17 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1344.2657 1371.2721 1435.2490 Red. masses -- 1.3859 2.4110 4.2107 Frc consts -- 1.4756 2.6712 5.1105 IR Inten -- 5.1529 31.9712 6.5373 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.01 0.03 0.02 0.04 -0.13 -0.12 -0.16 2 6 -0.06 0.00 -0.04 0.03 0.06 0.01 0.19 -0.13 0.17 3 6 0.04 -0.07 0.01 -0.01 -0.05 -0.04 0.16 -0.13 0.15 4 6 0.03 0.03 0.04 0.00 -0.05 0.00 0.00 0.23 -0.01 5 1 -0.02 -0.29 0.00 0.03 0.03 0.03 -0.08 0.44 -0.14 6 1 -0.15 -0.15 -0.22 0.02 -0.04 0.01 -0.24 -0.04 -0.32 7 1 -0.12 0.06 -0.11 0.28 -0.24 0.18 -0.19 0.21 -0.19 8 1 0.09 -0.10 0.07 0.33 -0.18 0.24 -0.26 0.19 -0.27 9 6 -0.04 0.06 -0.01 -0.02 0.22 0.04 -0.03 0.13 0.01 10 6 0.06 -0.01 0.03 -0.15 -0.13 -0.11 -0.11 -0.06 -0.07 11 6 0.02 -0.06 0.00 0.06 -0.05 0.03 -0.01 0.03 0.00 12 6 -0.05 -0.02 -0.03 0.07 -0.03 0.03 -0.01 -0.01 -0.01 13 1 0.03 0.45 0.10 0.04 0.18 0.05 -0.03 -0.12 -0.04 14 1 -0.32 0.15 -0.17 -0.39 0.19 -0.19 0.01 0.00 0.01 15 1 0.27 0.31 0.21 -0.08 -0.14 -0.07 0.05 0.08 0.05 16 1 0.31 -0.21 0.12 -0.36 0.24 -0.13 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1499.9657 1604.8745 1763.8536 Red. masses -- 10.2205 8.7241 9.9427 Frc consts -- 13.5482 13.2389 18.2255 IR Inten -- 258.6874 48.8413 7.7267 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.52 0.01 -0.11 0.39 -0.17 0.01 -0.02 0.00 2 6 0.11 -0.29 0.03 0.18 -0.34 0.19 0.05 -0.02 0.04 3 6 0.28 0.02 0.22 -0.26 0.06 -0.29 0.00 -0.02 0.00 4 6 -0.29 -0.28 -0.39 0.23 -0.04 0.31 0.02 0.01 0.02 5 1 -0.06 0.09 0.05 -0.12 -0.30 -0.09 0.00 0.01 0.03 6 1 -0.10 0.01 0.01 -0.09 -0.28 -0.18 0.00 -0.01 0.01 7 1 0.12 0.01 0.23 0.04 -0.18 -0.02 -0.06 0.00 -0.04 8 1 -0.02 -0.20 0.17 -0.12 -0.08 -0.08 -0.09 0.08 -0.06 9 6 -0.03 0.01 0.00 -0.01 -0.04 -0.01 -0.27 -0.10 -0.16 10 6 0.00 0.04 0.03 -0.03 -0.03 -0.02 -0.27 0.57 -0.07 11 6 -0.02 -0.01 -0.02 -0.04 0.06 -0.01 0.23 -0.43 0.06 12 6 -0.03 0.00 -0.02 0.06 0.00 0.03 0.21 0.03 0.11 13 1 -0.01 0.05 -0.02 -0.05 -0.03 -0.03 0.22 -0.01 0.13 14 1 0.02 -0.03 0.03 0.03 0.02 0.02 -0.08 -0.23 -0.09 15 1 0.02 0.04 0.02 0.02 -0.05 -0.02 0.07 -0.10 0.02 16 1 0.00 -0.02 0.01 0.00 0.03 0.01 0.08 0.09 0.05 17 8 -0.08 -0.08 0.02 0.01 0.00 0.00 0.01 0.00 0.00 18 16 0.01 0.03 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1768.2000 2723.4170 2729.5731 Red. masses -- 9.8051 1.0945 1.0945 Frc consts -- 18.0619 4.7830 4.8046 IR Inten -- 7.0239 37.1317 41.5624 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 -0.04 0.02 0.00 0.00 0.00 0.01 0.01 0.00 3 6 -0.05 0.03 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 4 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.01 -0.01 0.00 -0.01 0.05 0.00 0.05 6 1 0.00 0.01 -0.01 0.01 -0.02 0.01 0.00 0.01 0.00 7 1 0.09 -0.05 0.03 0.03 0.13 0.09 0.00 -0.01 0.00 8 1 -0.05 0.00 -0.03 0.01 0.02 0.01 -0.06 -0.14 -0.05 9 6 0.54 0.04 0.30 0.00 0.01 0.00 0.00 0.00 0.00 10 6 -0.19 0.23 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.12 -0.21 0.04 0.01 0.00 0.00 -0.06 -0.04 -0.05 12 6 -0.44 -0.05 -0.23 -0.02 0.08 0.01 0.00 0.01 0.00 13 1 0.11 -0.01 0.07 -0.06 0.01 -0.04 0.61 -0.12 0.35 14 1 -0.08 -0.10 -0.07 -0.02 -0.06 -0.02 0.19 0.60 0.23 15 1 -0.16 0.22 -0.04 0.48 -0.51 0.13 0.05 -0.05 0.01 16 1 -0.07 -0.24 -0.09 -0.26 -0.56 -0.26 -0.03 -0.06 -0.03 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2736.1534 2739.2800 2750.0833 Red. masses -- 1.0734 1.0706 1.0732 Frc consts -- 4.7348 4.7331 4.7823 IR Inten -- 101.5998 34.8219 135.0783 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.04 0.00 -0.05 -0.02 -0.01 -0.03 2 6 0.00 -0.01 0.00 0.01 0.03 0.01 -0.03 -0.06 -0.02 3 6 -0.02 -0.06 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 4 6 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 5 1 -0.06 0.00 -0.06 0.57 -0.01 0.64 0.31 -0.01 0.35 6 1 0.06 -0.14 0.06 -0.04 0.08 -0.03 -0.07 0.18 -0.07 7 1 0.18 0.79 0.51 0.03 0.14 0.09 -0.01 -0.05 -0.03 8 1 0.06 0.13 0.05 -0.18 -0.40 -0.15 0.33 0.73 0.28 9 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 -0.01 12 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.03 -0.01 0.02 -0.08 0.02 -0.05 0.10 -0.02 0.06 14 1 0.01 0.03 0.01 -0.02 -0.08 -0.03 0.00 0.02 0.01 15 1 -0.09 0.10 -0.02 -0.01 0.01 0.00 0.01 -0.01 0.00 16 1 0.03 0.07 0.03 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2769.2458 2780.2974 2790.1350 Red. masses -- 1.0746 1.0549 1.0542 Frc consts -- 4.8553 4.8043 4.8355 IR Inten -- 205.5125 217.5058 151.8406 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 -0.06 0.03 0.00 0.01 0.00 0.00 0.01 0.00 5 1 -0.13 0.00 -0.15 0.01 0.00 0.01 0.03 0.00 0.03 6 1 -0.34 0.82 -0.33 0.04 -0.09 0.04 0.02 -0.06 0.02 7 1 0.03 0.12 0.08 -0.01 -0.04 -0.02 -0.01 -0.03 -0.02 8 1 -0.04 -0.09 -0.03 0.00 0.00 0.00 0.02 0.05 0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.03 -0.05 0.01 12 6 0.01 0.00 0.00 0.05 0.01 0.03 0.02 0.00 0.01 13 1 -0.03 0.00 -0.02 0.23 -0.03 0.14 -0.53 0.06 -0.32 14 1 0.01 0.02 0.01 -0.10 -0.26 -0.11 0.22 0.58 0.25 15 1 -0.06 0.08 -0.02 -0.39 0.46 -0.10 -0.17 0.20 -0.04 16 1 -0.03 -0.09 -0.04 -0.22 -0.58 -0.24 -0.10 -0.25 -0.11 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 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 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 16 and mass 31.97207 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1157.760291915.361612100.93661 X 0.99861 -0.02361 0.04719 Y 0.02259 0.99950 0.02198 Z -0.04768 -0.02089 0.99864 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07481 0.04522 0.04123 Rotational constants (GHZ): 1.55882 0.94225 0.85902 1 imaginary frequencies ignored. Zero-point vibrational energy 344898.3 (Joules/Mol) 82.43267 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 82.58 132.22 209.78 253.03 320.84 (Kelvin) 376.60 442.20 473.79 489.40 578.46 617.41 654.52 708.50 791.61 862.18 869.92 1038.20 1127.61 1185.95 1209.94 1242.44 1323.98 1361.00 1366.97 1412.59 1421.64 1476.19 1495.12 1636.33 1649.87 1669.78 1701.45 1790.58 1878.41 1912.01 1934.10 1972.95 2065.00 2158.11 2309.05 2537.79 2544.04 3918.38 3927.24 3936.71 3941.21 3956.75 3984.32 4000.22 4014.38 Zero-point correction= 0.131365 (Hartree/Particle) Thermal correction to Energy= 0.141589 Thermal correction to Enthalpy= 0.142533 Thermal correction to Gibbs Free Energy= 0.095630 Sum of electronic and zero-point Energies= 0.137805 Sum of electronic and thermal Energies= 0.148030 Sum of electronic and thermal Enthalpies= 0.148974 Sum of electronic and thermal Free Energies= 0.102070 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.849 38.738 98.717 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.923 Vibrational 87.071 32.776 27.530 Vibration 1 0.596 1.975 4.545 Vibration 2 0.602 1.955 3.619 Vibration 3 0.617 1.907 2.726 Vibration 4 0.628 1.872 2.372 Vibration 5 0.649 1.806 1.935 Vibration 6 0.669 1.743 1.650 Vibration 7 0.697 1.660 1.377 Vibration 8 0.712 1.617 1.264 Vibration 9 0.720 1.595 1.211 Vibration 10 0.768 1.466 0.955 Vibration 11 0.790 1.407 0.862 Vibration 12 0.813 1.350 0.781 Vibration 13 0.848 1.267 0.677 Vibration 14 0.905 1.139 0.544 Vibration 15 0.957 1.033 0.451 Vibration 16 0.963 1.022 0.442 Q Log10(Q) Ln(Q) Total Bot 0.103161D-43 -43.986483 -101.282620 Total V=0 0.273532D+17 16.437009 37.847611 Vib (Bot) 0.155961D-57 -57.806985 -133.105501 Vib (Bot) 1 0.359892D+01 0.556172 1.280634 Vib (Bot) 2 0.223651D+01 0.349571 0.804916 Vib (Bot) 3 0.139238D+01 0.143757 0.331013 Vib (Bot) 4 0.114369D+01 0.058307 0.134257 Vib (Bot) 5 0.885901D+00 -0.052615 -0.121150 Vib (Bot) 6 0.741398D+00 -0.129949 -0.299218 Vib (Bot) 7 0.616193D+00 -0.210283 -0.484195 Vib (Bot) 8 0.567651D+00 -0.245919 -0.566248 Vib (Bot) 9 0.545840D+00 -0.262935 -0.605430 Vib (Bot) 10 0.442652D+00 -0.353938 -0.814972 Vib (Bot) 11 0.406313D+00 -0.391140 -0.900633 Vib (Bot) 12 0.375459D+00 -0.425438 -0.979606 Vib (Bot) 13 0.335990D+00 -0.473674 -1.090674 Vib (Bot) 14 0.285177D+00 -0.544885 -1.254644 Vib (Bot) 15 0.249373D+00 -0.603151 -1.388806 Vib (Bot) 16 0.245789D+00 -0.609438 -1.403283 Vib (V=0) 0.413530D+03 2.616507 6.024730 Vib (V=0) 1 0.413349D+01 0.616316 1.419121 Vib (V=0) 2 0.279172D+01 0.445872 1.026657 Vib (V=0) 3 0.197943D+01 0.296540 0.682809 Vib (V=0) 4 0.174821D+01 0.242593 0.558591 Vib (V=0) 5 0.151726D+01 0.181060 0.416907 Vib (V=0) 6 0.139424D+01 0.144339 0.332352 Vib (V=0) 7 0.129353D+01 0.111777 0.257377 Vib (V=0) 8 0.125646D+01 0.099148 0.228296 Vib (V=0) 9 0.124023D+01 0.093502 0.215297 Vib (V=0) 10 0.116779D+01 0.067364 0.155111 Vib (V=0) 11 0.114427D+01 0.058530 0.134771 Vib (V=0) 12 0.112528D+01 0.051259 0.118028 Vib (V=0) 13 0.110240D+01 0.042340 0.097492 Vib (V=0) 14 0.107561D+01 0.031655 0.072887 Vib (V=0) 15 0.105874D+01 0.024788 0.057077 Vib (V=0) 16 0.105715D+01 0.024135 0.055573 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.772659D+06 5.887988 13.557592 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000027 -0.000001158 0.000000762 2 6 0.000000652 0.000000742 -0.000000318 3 6 -0.000000260 0.000000319 -0.000001031 4 6 0.000000887 -0.000000005 -0.000000036 5 1 -0.000000253 0.000000067 0.000000257 6 1 -0.000000106 -0.000000062 0.000000049 7 1 0.000000092 -0.000000036 0.000000258 8 1 -0.000000291 0.000000120 0.000000510 9 6 0.000000557 -0.000000260 -0.000000315 10 6 -0.000000350 0.000000018 -0.000000041 11 6 0.000000231 -0.000000010 -0.000000252 12 6 -0.000000051 -0.000000111 0.000000128 13 1 0.000000015 0.000000008 -0.000000049 14 1 -0.000000002 0.000000011 0.000000014 15 1 0.000000002 0.000000006 -0.000000002 16 1 -0.000000005 -0.000000006 -0.000000005 17 8 -0.000002010 -0.000000738 0.000000986 18 16 0.000000662 0.000001167 -0.000001342 19 8 0.000000204 -0.000000072 0.000000428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002010 RMS 0.000000526 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002823 RMS 0.000000513 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 --- -0.06424 0.00216 0.01086 0.01140 0.01203 Eigenvalues --- 0.01717 0.01860 0.01936 0.01946 0.02074 Eigenvalues --- 0.02517 0.02944 0.04199 0.04422 0.04655 Eigenvalues --- 0.06075 0.07775 0.07989 0.08516 0.08589 Eigenvalues --- 0.09249 0.10117 0.10408 0.10656 0.10774 Eigenvalues --- 0.10868 0.14120 0.14727 0.14866 0.16120 Eigenvalues --- 0.18471 0.22900 0.25904 0.26379 0.26833 Eigenvalues --- 0.26938 0.27183 0.27650 0.27936 0.28115 Eigenvalues --- 0.28714 0.36840 0.37731 0.39065 0.45015 Eigenvalues --- 0.49934 0.53986 0.61819 0.75672 0.76880 Eigenvalues --- 0.83759 Eigenvectors required to have negative eigenvalues: R9 R18 D2 D9 D4 1 -0.77734 0.21985 0.18900 -0.18258 0.16065 R2 R1 D15 R6 D19 1 -0.15879 0.15195 -0.14972 0.14620 0.14245 Angle between quadratic step and forces= 78.55 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004582 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R2 2.66843 0.00000 0.00000 0.00000 0.00000 2.66843 R3 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R4 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R5 2.79270 0.00000 0.00000 0.00000 0.00000 2.79270 R6 2.62393 0.00000 0.00000 0.00000 0.00000 2.62393 R7 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R8 2.81291 0.00000 0.00000 0.00000 0.00000 2.81291 R9 3.67305 0.00000 0.00000 0.00000 0.00000 3.67305 R10 2.05119 0.00000 0.00000 0.00000 0.00000 2.05119 R11 2.81185 0.00000 0.00000 0.00000 0.00000 2.81185 R12 2.53199 0.00000 0.00000 0.00000 0.00000 2.53199 R13 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R14 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R15 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R16 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R17 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R18 2.78073 0.00000 0.00000 0.00000 0.00000 2.78073 R19 2.70171 0.00000 0.00000 0.00000 0.00000 2.70171 A1 2.09101 0.00000 0.00000 0.00000 0.00000 2.09101 A2 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A3 2.08281 0.00000 0.00000 0.00000 0.00000 2.08281 A4 2.09269 0.00000 0.00000 0.00000 0.00000 2.09269 A5 2.09837 0.00000 0.00000 0.00001 0.00001 2.09838 A6 2.03310 0.00000 0.00000 0.00000 0.00000 2.03309 A7 2.11557 0.00000 0.00000 0.00000 0.00000 2.11557 A8 2.08770 0.00000 0.00000 0.00000 0.00000 2.08770 A9 1.70024 0.00000 0.00000 0.00000 0.00000 1.70025 A10 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 A11 1.66690 0.00000 0.00000 0.00000 0.00000 1.66690 A12 1.58673 0.00000 0.00000 0.00000 0.00000 1.58672 A13 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 A14 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A15 2.11449 0.00000 0.00000 0.00000 0.00000 2.11449 A16 2.01238 0.00000 0.00000 0.00000 0.00000 2.01237 A17 2.10577 0.00000 0.00000 0.00000 0.00000 2.10577 A18 2.16491 0.00000 0.00000 0.00000 0.00000 2.16491 A19 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A20 2.11991 0.00000 0.00000 0.00000 0.00000 2.11991 A21 2.15254 0.00000 0.00000 0.00000 0.00000 2.15254 A22 2.15853 0.00000 0.00000 0.00000 0.00000 2.15853 A23 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A24 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A25 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A26 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A27 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A28 2.08076 0.00000 0.00000 0.00001 0.00001 2.08077 A29 2.24486 0.00000 0.00000 0.00000 0.00000 2.24486 D1 -3.04726 0.00000 0.00000 0.00000 0.00000 -3.04726 D2 0.46925 0.00000 0.00000 -0.00002 -0.00002 0.46924 D3 -0.04171 0.00000 0.00000 0.00000 0.00000 -0.04170 D4 -2.80838 0.00000 0.00000 -0.00001 -0.00001 -2.80839 D5 0.00408 0.00000 0.00000 -0.00002 -0.00002 0.00406 D6 2.98920 0.00000 0.00000 -0.00001 -0.00001 2.98920 D7 -3.00293 0.00000 0.00000 -0.00003 -0.00003 -3.00296 D8 -0.01780 0.00000 0.00000 -0.00001 -0.00001 -0.01782 D9 -0.41281 0.00000 0.00000 0.00006 0.00006 -0.41275 D10 2.72382 0.00000 0.00000 0.00007 0.00007 2.72388 D11 3.09136 0.00000 0.00000 0.00004 0.00004 3.09140 D12 -0.05521 0.00000 0.00000 0.00006 0.00006 -0.05515 D13 2.91552 0.00000 0.00000 0.00001 0.00001 2.91553 D14 -0.06799 0.00000 0.00000 0.00000 0.00000 -0.06798 D15 -0.51191 0.00000 0.00000 0.00001 0.00001 -0.51189 D16 2.78777 0.00000 0.00000 0.00000 0.00000 2.78777 D17 1.15150 0.00000 0.00000 0.00001 0.00001 1.15151 D18 -1.83201 0.00000 0.00000 0.00000 0.00000 -1.83201 D19 0.53466 0.00000 0.00000 0.00003 0.00003 0.53469 D20 -2.58970 0.00000 0.00000 0.00004 0.00004 -2.58967 D21 -2.88151 0.00000 0.00000 0.00003 0.00003 -2.88149 D22 0.27731 0.00000 0.00000 0.00004 0.00004 0.27734 D23 -1.19435 0.00000 0.00000 0.00003 0.00003 -1.19432 D24 1.96447 0.00000 0.00000 0.00004 0.00004 1.96450 D25 -0.89815 0.00000 0.00000 0.00002 0.00002 -0.89814 D26 -3.03650 0.00000 0.00000 0.00002 0.00002 -3.03648 D27 1.19682 0.00000 0.00000 0.00001 0.00001 1.19683 D28 -0.07303 0.00000 0.00000 -0.00006 -0.00006 -0.07309 D29 3.07364 0.00000 0.00000 -0.00007 -0.00007 3.07357 D30 3.05068 0.00000 0.00000 -0.00007 -0.00007 3.05061 D31 -0.08584 0.00000 0.00000 -0.00008 -0.00008 -0.08592 D32 3.11139 0.00000 0.00000 -0.00001 -0.00001 3.11138 D33 -0.02708 0.00000 0.00000 -0.00001 -0.00001 -0.02709 D34 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01140 D35 3.13330 0.00000 0.00000 0.00000 0.00000 3.13331 D36 -3.13570 0.00000 0.00000 -0.00001 -0.00001 -3.13571 D37 -0.00739 0.00000 0.00000 -0.00001 -0.00001 -0.00740 D38 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D39 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D40 1.85590 0.00000 0.00000 -0.00003 -0.00003 1.85587 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000163 0.001800 YES RMS Displacement 0.000046 0.001200 YES Predicted change in Energy=-1.001205D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.388 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4121 -DE/DX = 0.0 ! ! R3 R(1,5) 1.092 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0917 -DE/DX = 0.0 ! ! R5 R(2,10) 1.4778 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3885 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0915 -DE/DX = 0.0 ! ! R8 R(3,9) 1.4885 -DE/DX = 0.0 ! ! R9 R(3,17) 1.9437 -DE/DX = 0.0 ! ! R10 R(4,6) 1.0854 -DE/DX = 0.0 ! ! R11 R(9,10) 1.488 -DE/DX = 0.0 ! ! R12 R(9,12) 1.3399 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3414 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0793 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0793 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0812 -DE/DX = 0.0 ! ! R17 R(12,16) 1.0808 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4715 -DE/DX = 0.0 ! ! R19 R(18,19) 1.4297 -DE/DX = 0.0 ! ! A1 A(2,1,4) 119.806 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.4023 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.3362 -DE/DX = 0.0 ! ! A4 A(1,2,8) 119.9022 -DE/DX = 0.0 ! ! A5 A(1,2,10) 120.2278 -DE/DX = 0.0 ! ! A6 A(8,2,10) 116.4878 -DE/DX = 0.0 ! ! A7 A(4,3,7) 121.2131 -DE/DX = 0.0 ! ! A8 A(4,3,9) 119.6166 -DE/DX = 0.0 ! ! A9 A(4,3,17) 97.4168 -DE/DX = 0.0 ! ! A10 A(7,3,9) 117.2092 -DE/DX = 0.0 ! ! A11 A(7,3,17) 95.5065 -DE/DX = 0.0 ! ! A12 A(9,3,17) 90.9127 -DE/DX = 0.0 ! ! A13 A(1,4,3) 118.0592 -DE/DX = 0.0 ! ! A14 A(1,4,6) 120.1636 -DE/DX = 0.0 ! ! A15 A(3,4,6) 121.1511 -DE/DX = 0.0 ! ! A16 A(3,9,10) 115.3006 -DE/DX = 0.0 ! ! A17 A(3,9,12) 120.6515 -DE/DX = 0.0 ! ! A18 A(10,9,12) 124.04 -DE/DX = 0.0 ! ! A19 A(2,10,9) 115.2059 -DE/DX = 0.0 ! ! A20 A(2,10,11) 121.4618 -DE/DX = 0.0 ! ! A21 A(9,10,11) 123.3317 -DE/DX = 0.0 ! ! A22 A(10,11,13) 123.6749 -DE/DX = 0.0 ! ! A23 A(10,11,14) 123.4099 -DE/DX = 0.0 ! ! A24 A(13,11,14) 112.9114 -DE/DX = 0.0 ! ! A25 A(9,12,15) 123.5169 -DE/DX = 0.0 ! ! A26 A(9,12,16) 123.4457 -DE/DX = 0.0 ! ! A27 A(15,12,16) 113.0372 -DE/DX = 0.0 ! ! A28 A(3,17,18) 119.2188 -DE/DX = 0.0 ! ! A29 A(17,18,19) 128.621 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) -174.595 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) 26.8861 -DE/DX = 0.0 ! ! D3 D(5,1,2,8) -2.3895 -DE/DX = 0.0 ! ! D4 D(5,1,2,10) -160.9084 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 0.2337 -DE/DX = 0.0 ! ! D6 D(2,1,4,6) 171.2688 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) -172.0552 -DE/DX = 0.0 ! ! D8 D(5,1,4,6) -1.0201 -DE/DX = 0.0 ! ! D9 D(1,2,10,9) -23.652 -DE/DX = 0.0 ! ! D10 D(1,2,10,11) 156.0632 -DE/DX = 0.0 ! ! D11 D(8,2,10,9) 177.1217 -DE/DX = 0.0 ! ! D12 D(8,2,10,11) -3.1631 -DE/DX = 0.0 ! ! D13 D(7,3,4,1) 167.047 -DE/DX = 0.0 ! ! D14 D(7,3,4,6) -3.8953 -DE/DX = 0.0 ! ! D15 D(9,3,4,1) -29.3301 -DE/DX = 0.0 ! ! D16 D(9,3,4,6) 159.7275 -DE/DX = 0.0 ! ! D17 D(17,3,4,1) 65.976 -DE/DX = 0.0 ! ! D18 D(17,3,4,6) -104.9663 -DE/DX = 0.0 ! ! D19 D(4,3,9,10) 30.634 -DE/DX = 0.0 ! ! D20 D(4,3,9,12) -148.379 -DE/DX = 0.0 ! ! D21 D(7,3,9,10) -165.0986 -DE/DX = 0.0 ! ! D22 D(7,3,9,12) 15.8884 -DE/DX = 0.0 ! ! D23 D(17,3,9,10) -68.4314 -DE/DX = 0.0 ! ! D24 D(17,3,9,12) 112.5556 -DE/DX = 0.0 ! ! D25 D(4,3,17,18) -51.4604 -DE/DX = 0.0 ! ! D26 D(7,3,17,18) -173.9785 -DE/DX = 0.0 ! ! D27 D(9,3,17,18) 68.5727 -DE/DX = 0.0 ! ! D28 D(3,9,10,2) -4.1842 -DE/DX = 0.0 ! ! D29 D(3,9,10,11) 176.1065 -DE/DX = 0.0 ! ! D30 D(12,9,10,2) 174.791 -DE/DX = 0.0 ! ! D31 D(12,9,10,11) -4.9182 -DE/DX = 0.0 ! ! D32 D(3,9,12,15) 178.2696 -DE/DX = 0.0 ! ! D33 D(3,9,12,16) -1.5518 -DE/DX = 0.0 ! ! D34 D(10,9,12,15) -0.6535 -DE/DX = 0.0 ! ! D35 D(10,9,12,16) 179.5251 -DE/DX = 0.0 ! ! D36 D(2,10,11,13) -179.6623 -DE/DX = 0.0 ! ! D37 D(2,10,11,14) -0.4235 -DE/DX = 0.0 ! ! D38 D(9,10,11,13) 0.0293 -DE/DX = 0.0 ! ! D39 D(9,10,11,14) 179.268 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 15:23:31 2017.