Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12244. 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 16-Dec-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investiga tion\option 2 away from rest of molecule opt TS 1-2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -1.41872 0.39328 -0.72853 O -2.78546 0.48896 -0.32593 O -0.70433 -0.70839 -1.32045 C 0.9897 0.89145 0.46485 C 1.60572 -0.28641 -0.20308 H -0.77527 1.50778 1.62215 C -0.2787 0.63218 1.18764 C 0.96306 -1.59371 0.04724 C 0.04879 -1.77387 1.03704 C -0.57978 -0.62715 1.63872 H 1.32059 -2.4331 -0.55173 H -0.30771 -2.76412 1.31335 H -1.37414 -0.79351 2.3685 C 2.69071 -0.2004 -0.98851 H 3.13513 -1.05322 -1.48185 H 3.20641 0.72535 -1.19932 C 1.53543 2.11664 0.45637 H 1.09296 2.97078 0.94646 H 2.47031 2.35071 -0.03153 Add virtual bond connecting atoms C7 and S1 Dist= 4.24D+00. Add virtual bond connecting atoms C8 and O3 Dist= 4.41D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.428 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4403 calculate D2E/DX2 analytically ! ! R3 R(1,7) 2.2424 calculate D2E/DX2 analytically ! ! R4 R(3,8) 2.3312 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.4876 calculate D2E/DX2 analytically ! ! R6 R(4,7) 1.4827 calculate D2E/DX2 analytically ! ! R7 R(4,17) 1.3413 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.4781 calculate D2E/DX2 analytically ! ! R9 R(5,14) 1.3422 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.0964 calculate D2E/DX2 analytically ! ! R11 R(7,10) 1.3711 calculate D2E/DX2 analytically ! ! R12 R(8,9) 1.3594 calculate D2E/DX2 analytically ! ! R13 R(8,11) 1.0914 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.4395 calculate D2E/DX2 analytically ! ! R15 R(9,12) 1.0881 calculate D2E/DX2 analytically ! ! R16 R(10,13) 1.0914 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0808 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0805 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0796 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0802 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 129.9296 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 103.7997 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 100.3995 calculate D2E/DX2 analytically ! ! A4 A(1,3,8) 113.8371 calculate D2E/DX2 analytically ! ! A5 A(5,4,7) 115.7638 calculate D2E/DX2 analytically ! ! A6 A(5,4,17) 123.5 calculate D2E/DX2 analytically ! ! A7 A(7,4,17) 120.7222 calculate D2E/DX2 analytically ! ! A8 A(4,5,8) 116.373 calculate D2E/DX2 analytically ! ! A9 A(4,5,14) 123.1441 calculate D2E/DX2 analytically ! ! A10 A(8,5,14) 120.4815 calculate D2E/DX2 analytically ! ! A11 A(1,7,4) 92.1192 calculate D2E/DX2 analytically ! ! A12 A(1,7,6) 101.156 calculate D2E/DX2 analytically ! ! A13 A(1,7,10) 94.108 calculate D2E/DX2 analytically ! ! A14 A(4,7,6) 116.1671 calculate D2E/DX2 analytically ! ! A15 A(4,7,10) 120.5849 calculate D2E/DX2 analytically ! ! A16 A(6,7,10) 120.2428 calculate D2E/DX2 analytically ! ! A17 A(3,8,5) 82.8618 calculate D2E/DX2 analytically ! ! A18 A(3,8,9) 89.7977 calculate D2E/DX2 analytically ! ! A19 A(3,8,11) 101.7948 calculate D2E/DX2 analytically ! ! A20 A(5,8,9) 122.2043 calculate D2E/DX2 analytically ! ! A21 A(5,8,11) 116.4138 calculate D2E/DX2 analytically ! ! A22 A(9,8,11) 121.1967 calculate D2E/DX2 analytically ! ! A23 A(8,9,10) 119.5006 calculate D2E/DX2 analytically ! ! A24 A(8,9,12) 121.724 calculate D2E/DX2 analytically ! ! A25 A(10,9,12) 118.4095 calculate D2E/DX2 analytically ! ! A26 A(7,10,9) 119.8857 calculate D2E/DX2 analytically ! ! A27 A(7,10,13) 121.3172 calculate D2E/DX2 analytically ! ! A28 A(9,10,13) 118.4151 calculate D2E/DX2 analytically ! ! A29 A(5,14,15) 123.2932 calculate D2E/DX2 analytically ! ! A30 A(5,14,16) 123.705 calculate D2E/DX2 analytically ! ! A31 A(15,14,16) 113.0006 calculate D2E/DX2 analytically ! ! A32 A(4,17,18) 123.5782 calculate D2E/DX2 analytically ! ! A33 A(4,17,19) 123.5685 calculate D2E/DX2 analytically ! ! A34 A(18,17,19) 112.8495 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,8) -113.9921 calculate D2E/DX2 analytically ! ! D2 D(7,1,3,8) 4.0334 calculate D2E/DX2 analytically ! ! D3 D(2,1,7,4) -164.6027 calculate D2E/DX2 analytically ! ! D4 D(2,1,7,6) -47.4033 calculate D2E/DX2 analytically ! ! D5 D(2,1,7,10) 74.5246 calculate D2E/DX2 analytically ! ! D6 D(3,1,7,4) 59.5868 calculate D2E/DX2 analytically ! ! D7 D(3,1,7,6) 176.7862 calculate D2E/DX2 analytically ! ! D8 D(3,1,7,10) -61.2859 calculate D2E/DX2 analytically ! ! D9 D(1,3,8,5) -67.9291 calculate D2E/DX2 analytically ! ! D10 D(1,3,8,9) 54.5877 calculate D2E/DX2 analytically ! ! D11 D(1,3,8,11) 176.4862 calculate D2E/DX2 analytically ! ! D12 D(7,4,5,8) -6.132 calculate D2E/DX2 analytically ! ! D13 D(7,4,5,14) 174.297 calculate D2E/DX2 analytically ! ! D14 D(17,4,5,8) 172.5103 calculate D2E/DX2 analytically ! ! D15 D(17,4,5,14) -7.0607 calculate D2E/DX2 analytically ! ! D16 D(5,4,7,1) -72.3032 calculate D2E/DX2 analytically ! ! D17 D(5,4,7,6) -175.8303 calculate D2E/DX2 analytically ! ! D18 D(5,4,7,10) 23.732 calculate D2E/DX2 analytically ! ! D19 D(17,4,7,1) 109.0137 calculate D2E/DX2 analytically ! ! D20 D(17,4,7,6) 5.4867 calculate D2E/DX2 analytically ! ! D21 D(17,4,7,10) -154.951 calculate D2E/DX2 analytically ! ! D22 D(5,4,17,18) -179.5586 calculate D2E/DX2 analytically ! ! D23 D(5,4,17,19) -0.3227 calculate D2E/DX2 analytically ! ! D24 D(7,4,17,18) -0.9809 calculate D2E/DX2 analytically ! ! D25 D(7,4,17,19) 178.255 calculate D2E/DX2 analytically ! ! D26 D(4,5,8,3) 71.7592 calculate D2E/DX2 analytically ! ! D27 D(4,5,8,9) -13.475 calculate D2E/DX2 analytically ! ! D28 D(4,5,8,11) 171.4198 calculate D2E/DX2 analytically ! ! D29 D(14,5,8,3) -108.6576 calculate D2E/DX2 analytically ! ! D30 D(14,5,8,9) 166.1082 calculate D2E/DX2 analytically ! ! D31 D(14,5,8,11) -8.997 calculate D2E/DX2 analytically ! ! D32 D(4,5,14,15) -179.4488 calculate D2E/DX2 analytically ! ! D33 D(4,5,14,16) 0.1208 calculate D2E/DX2 analytically ! ! D34 D(8,5,14,15) 0.9972 calculate D2E/DX2 analytically ! ! D35 D(8,5,14,16) -179.4333 calculate D2E/DX2 analytically ! ! D36 D(1,7,10,9) 72.7989 calculate D2E/DX2 analytically ! ! D37 D(1,7,10,13) -99.9936 calculate D2E/DX2 analytically ! ! D38 D(4,7,10,9) -22.1067 calculate D2E/DX2 analytically ! ! D39 D(4,7,10,13) 165.1009 calculate D2E/DX2 analytically ! ! D40 D(6,7,10,9) 178.2497 calculate D2E/DX2 analytically ! ! D41 D(6,7,10,13) 5.4573 calculate D2E/DX2 analytically ! ! D42 D(3,8,9,10) -64.9952 calculate D2E/DX2 analytically ! ! D43 D(3,8,9,12) 107.9481 calculate D2E/DX2 analytically ! ! D44 D(5,8,9,10) 16.4311 calculate D2E/DX2 analytically ! ! D45 D(5,8,9,12) -170.6256 calculate D2E/DX2 analytically ! ! D46 D(11,8,9,10) -168.6945 calculate D2E/DX2 analytically ! ! D47 D(11,8,9,12) 4.2489 calculate D2E/DX2 analytically ! ! D48 D(8,9,10,7) 1.6666 calculate D2E/DX2 analytically ! ! D49 D(8,9,10,13) 174.6667 calculate D2E/DX2 analytically ! ! D50 D(12,9,10,7) -171.5104 calculate D2E/DX2 analytically ! ! D51 D(12,9,10,13) 1.4898 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 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 16 0 -1.418719 0.393275 -0.728528 2 8 0 -2.785461 0.488957 -0.325933 3 8 0 -0.704327 -0.708389 -1.320452 4 6 0 0.989696 0.891452 0.464845 5 6 0 1.605717 -0.286413 -0.203083 6 1 0 -0.775273 1.507782 1.622152 7 6 0 -0.278700 0.632178 1.187637 8 6 0 0.963056 -1.593710 0.047237 9 6 0 0.048787 -1.773871 1.037042 10 6 0 -0.579777 -0.627148 1.638719 11 1 0 1.320592 -2.433102 -0.551734 12 1 0 -0.307705 -2.764116 1.313349 13 1 0 -1.374136 -0.793512 2.368497 14 6 0 2.690713 -0.200397 -0.988511 15 1 0 3.135133 -1.053217 -1.481851 16 1 0 3.206414 0.725345 -1.199318 17 6 0 1.535427 2.116640 0.456367 18 1 0 1.092958 2.970783 0.946456 19 1 0 2.470309 2.350707 -0.031529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.428013 0.000000 3 O 1.440276 2.598812 0.000000 4 C 2.733639 3.878033 2.935386 0.000000 5 C 3.144087 4.460800 2.600554 1.487607 0.000000 6 H 2.679896 2.978908 3.684476 2.198713 3.495673 7 C 2.242411 2.931767 2.875550 1.482727 2.515738 8 C 3.197307 4.304432 2.331208 2.520146 1.478073 9 C 3.157108 3.874410 2.694478 2.883863 2.484849 10 C 2.710894 3.157624 2.962905 2.479389 2.878319 11 H 3.939986 5.044709 2.768729 3.492218 2.193428 12 H 3.920808 4.405565 3.364555 3.970691 3.478471 13 H 3.316929 3.300987 3.750231 3.471411 3.968589 14 C 4.160225 5.559020 3.448846 2.489545 1.342204 15 H 4.837086 6.226386 3.858291 3.489164 2.135966 16 H 4.660876 6.059806 4.167033 2.776845 2.139712 17 C 3.619522 4.683099 4.019250 1.341261 2.492886 18 H 3.969589 4.777088 4.680322 2.136874 3.491946 19 H 4.409295 5.583539 4.593224 2.137294 2.780531 6 7 8 9 10 6 H 0.000000 7 C 1.096390 0.000000 8 C 3.888624 2.792319 0.000000 9 C 3.433755 2.432899 1.359434 0.000000 10 C 2.143926 1.371140 2.418138 1.439473 0.000000 11 H 4.964776 3.870283 1.091411 2.139225 3.416278 12 H 4.308491 3.398744 2.141897 1.088126 2.178651 13 H 2.492313 2.151047 3.389842 2.181418 1.091448 14 C 4.663314 3.774416 2.449264 3.682181 4.216700 15 H 5.611134 4.649836 2.710749 4.048419 4.870323 16 H 4.942341 4.225193 3.458984 4.606299 4.921274 17 C 2.658777 2.455492 3.776466 4.205158 3.660658 18 H 2.467230 2.721890 4.654038 4.859037 4.027701 19 H 3.738848 3.463634 4.223321 4.900791 4.578250 11 12 13 14 15 11 H 0.000000 12 H 2.497890 0.000000 13 H 4.298554 2.476670 0.000000 14 C 2.655744 4.567464 5.305119 0.000000 15 H 2.462064 4.753257 5.935161 1.080831 0.000000 16 H 3.735168 5.553275 6.001472 1.080456 1.802273 17 C 4.665037 5.287091 4.537707 2.964965 4.045212 18 H 5.612340 5.914857 4.720029 4.043921 5.124425 19 H 4.947453 5.973899 5.515976 2.733592 3.759272 16 17 18 19 16 H 0.000000 17 C 2.732982 0.000000 18 H 3.756732 1.079595 0.000000 19 H 2.132459 1.080201 1.799457 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 16 0 -1.418719 0.393275 -0.728528 2 8 0 -2.785461 0.488957 -0.325933 3 8 0 -0.704327 -0.708389 -1.320452 4 6 0 0.989696 0.891452 0.464845 5 6 0 1.605717 -0.286413 -0.203083 6 1 0 -0.775273 1.507782 1.622152 7 6 0 -0.278700 0.632178 1.187637 8 6 0 0.963056 -1.593710 0.047237 9 6 0 0.048787 -1.773871 1.037042 10 6 0 -0.579777 -0.627148 1.638719 11 1 0 1.320592 -2.433102 -0.551734 12 1 0 -0.307705 -2.764116 1.313349 13 1 0 -1.374136 -0.793512 2.368497 14 6 0 2.690713 -0.200397 -0.988511 15 1 0 3.135133 -1.053218 -1.481851 16 1 0 3.206414 0.725344 -1.199318 17 6 0 1.535427 2.116640 0.456367 18 1 0 1.092958 2.970783 0.946456 19 1 0 2.470309 2.350707 -0.031529 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5220063 0.9309778 0.8499411 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 346.0647918529 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) = 0.434488509154E-02 A.U. after 21 cycles NFock= 20 Conv=0.64D-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=1.42D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.98D-03 Max=8.70D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=3.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.61D-05 Max=5.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.80D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.77D-06 Max=6.75D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=2.96D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=9.86D-08 Max=7.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.95D-08 Max=1.75D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.88D-09 Max=2.87D-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 -- -1.17430 -1.10676 -1.07801 -1.02140 -0.99890 Alpha occ. eigenvalues -- -0.90942 -0.84959 -0.77631 -0.73820 -0.72214 Alpha occ. eigenvalues -- -0.63788 -0.61345 -0.60340 -0.57538 -0.54140 Alpha occ. eigenvalues -- -0.53943 -0.53165 -0.52411 -0.51597 -0.49558 Alpha occ. eigenvalues -- -0.47310 -0.45814 -0.43862 -0.43247 -0.42619 Alpha occ. eigenvalues -- -0.40707 -0.39306 -0.34498 -0.31830 Alpha virt. eigenvalues -- -0.04119 -0.00710 0.01951 0.02762 0.04432 Alpha virt. eigenvalues -- 0.08230 0.10376 0.12935 0.13220 0.14565 Alpha virt. eigenvalues -- 0.15739 0.17077 0.18524 0.19069 0.19994 Alpha virt. eigenvalues -- 0.20439 0.20921 0.21069 0.21373 0.21840 Alpha virt. eigenvalues -- 0.21890 0.22162 0.23131 0.28859 0.29736 Alpha virt. eigenvalues -- 0.30344 0.30784 0.34002 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.798266 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.640907 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.635395 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.919696 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.974459 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.827723 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.286338 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.003788 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.251523 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.052125 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.850151 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.835282 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.847038 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.333162 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.840664 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841858 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.385631 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839438 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.836557 Mulliken charges: 1 1 S 1.201734 2 O -0.640907 3 O -0.635395 4 C 0.080304 5 C 0.025541 6 H 0.172277 7 C -0.286338 8 C -0.003788 9 C -0.251523 10 C -0.052125 11 H 0.149849 12 H 0.164718 13 H 0.152962 14 C -0.333162 15 H 0.159336 16 H 0.158142 17 C -0.385631 18 H 0.160562 19 H 0.163443 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.201734 2 O -0.640907 3 O -0.635395 4 C 0.080304 5 C 0.025541 7 C -0.114061 8 C 0.146061 9 C -0.086805 10 C 0.100837 14 C -0.015683 17 C -0.061626 APT charges: 1 1 S 1.201734 2 O -0.640907 3 O -0.635395 4 C 0.080304 5 C 0.025541 6 H 0.172277 7 C -0.286338 8 C -0.003788 9 C -0.251523 10 C -0.052125 11 H 0.149849 12 H 0.164718 13 H 0.152962 14 C -0.333162 15 H 0.159336 16 H 0.158142 17 C -0.385631 18 H 0.160562 19 H 0.163443 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.201734 2 O -0.640907 3 O -0.635395 4 C 0.080304 5 C 0.025541 7 C -0.114061 8 C 0.146061 9 C -0.086805 10 C 0.100837 14 C -0.015683 17 C -0.061626 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5231 Y= 0.7660 Z= 0.9181 Tot= 2.7921 N-N= 3.460647918529D+02 E-N=-6.203535833281D+02 KE=-3.447690226236D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 91.477 -10.223 92.168 -33.287 4.015 63.553 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 16 -0.009471249 -0.001969254 -0.015819059 2 8 0.000020586 0.000007424 -0.000006969 3 8 -0.003678316 0.001929101 -0.003072394 4 6 0.000023244 0.000000263 -0.000001567 5 6 0.000011995 0.000004651 -0.000000585 6 1 -0.000004664 0.000002847 -0.000009704 7 6 0.009438932 0.001962126 0.015873665 8 6 0.003687293 -0.001953846 0.003019915 9 6 0.000007749 -0.000030522 0.000003935 10 6 -0.000017733 0.000066986 -0.000011408 11 1 0.000000871 0.000006151 -0.000004738 12 1 0.000002223 0.000002436 0.000004748 13 1 0.000005313 -0.000016957 0.000006975 14 6 -0.000017348 0.000003477 0.000008373 15 1 0.000000945 -0.000001113 0.000001974 16 1 -0.000001610 -0.000003381 0.000000791 17 6 -0.000006596 -0.000007638 0.000005095 18 1 -0.000000180 -0.000001308 0.000001861 19 1 -0.000001456 -0.000001444 -0.000000907 ------------------------------------------------------------------- Cartesian Forces: Max 0.015873665 RMS 0.003607922 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016970337 RMS 0.001819982 Search for a saddle point. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00094 0.00165 0.00364 0.00929 0.01134 Eigenvalues --- 0.01518 0.01626 0.01730 0.01815 0.01928 Eigenvalues --- 0.02009 0.02155 0.02359 0.02584 0.03861 Eigenvalues --- 0.04125 0.04400 0.04456 0.05101 0.05815 Eigenvalues --- 0.06395 0.07641 0.08532 0.08593 0.09919 Eigenvalues --- 0.10397 0.10713 0.10730 0.10837 0.12915 Eigenvalues --- 0.14779 0.15193 0.17346 0.25897 0.26013 Eigenvalues --- 0.26756 0.26849 0.26936 0.27609 0.27936 Eigenvalues --- 0.28044 0.33503 0.35588 0.37469 0.39672 Eigenvalues --- 0.45481 0.51003 0.56951 0.63424 0.75419 Eigenvalues --- 0.76350 Eigenvectors required to have negative eigenvalues: R4 R3 D27 D30 D44 1 -0.72111 -0.22331 -0.22141 -0.22138 0.19814 D38 D45 D18 D28 D31 1 -0.17413 0.13827 0.13772 -0.12812 -0.12809 RFO step: Lambda0=7.410362873D-03 Lambda=-7.02864561D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.398 Iteration 1 RMS(Cart)= 0.04884700 RMS(Int)= 0.00609433 Iteration 2 RMS(Cart)= 0.00638578 RMS(Int)= 0.00044584 Iteration 3 RMS(Cart)= 0.00001720 RMS(Int)= 0.00044552 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00044552 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69855 -0.00002 0.00000 -0.00005 -0.00005 2.69851 R2 2.72173 -0.00046 0.00000 0.00867 0.00823 2.72995 R3 4.23754 0.01697 0.00000 0.06542 0.06547 4.30301 R4 4.40535 0.00636 0.00000 -0.26476 -0.26504 4.14030 R5 2.81117 0.00030 0.00000 0.00043 0.00018 2.81135 R6 2.80195 0.00007 0.00000 -0.00257 -0.00247 2.79947 R7 2.53462 -0.00001 0.00000 -0.00007 -0.00007 2.53454 R8 2.79315 0.00013 0.00000 0.00468 0.00438 2.79753 R9 2.53640 -0.00002 0.00000 -0.00100 -0.00100 2.53540 R10 2.07188 0.00000 0.00000 -0.00316 -0.00316 2.06872 R11 2.59108 -0.00002 0.00000 0.00428 0.00456 2.59564 R12 2.56896 0.00026 0.00000 0.00932 0.00969 2.57864 R13 2.06247 0.00000 0.00000 -0.00119 -0.00119 2.06128 R14 2.72021 0.00030 0.00000 -0.00891 -0.00825 2.71196 R15 2.05626 0.00000 0.00000 -0.00112 -0.00112 2.05514 R16 2.06254 0.00000 0.00000 0.00014 0.00014 2.06268 R17 2.04247 0.00000 0.00000 -0.00007 -0.00007 2.04240 R18 2.04177 0.00000 0.00000 0.00025 0.00025 2.04202 R19 2.04014 0.00000 0.00000 -0.00019 -0.00019 2.03995 R20 2.04128 0.00000 0.00000 -0.00037 -0.00037 2.04092 A1 2.26770 0.00055 0.00000 -0.00549 -0.00624 2.26146 A2 1.81165 0.00086 0.00000 -0.00077 -0.00070 1.81094 A3 1.75230 -0.00226 0.00000 -0.02656 -0.02694 1.72536 A4 1.98683 0.00120 0.00000 0.03910 0.03831 2.02514 A5 2.02046 0.00013 0.00000 -0.00275 -0.00319 2.01727 A6 2.15548 -0.00005 0.00000 0.00022 0.00044 2.15592 A7 2.10700 -0.00008 0.00000 0.00246 0.00268 2.10968 A8 2.03109 0.00011 0.00000 -0.00427 -0.00515 2.02594 A9 2.14927 -0.00006 0.00000 0.00434 0.00476 2.15403 A10 2.10280 -0.00005 0.00000 -0.00012 0.00030 2.10310 A11 1.60778 -0.00038 0.00000 -0.00260 -0.00214 1.60565 A12 1.76551 0.00039 0.00000 0.01665 0.01629 1.78180 A13 1.64249 -0.00028 0.00000 -0.00260 -0.00267 1.63983 A14 2.02750 0.00007 0.00000 0.00110 0.00103 2.02853 A15 2.10460 -0.00008 0.00000 -0.00551 -0.00607 2.09853 A16 2.09863 0.00010 0.00000 0.00040 0.00091 2.09954 A17 1.44621 0.00077 0.00000 0.04621 0.04705 1.49326 A18 1.56727 0.00071 0.00000 0.05633 0.05701 1.62428 A19 1.77665 -0.00115 0.00000 -0.07848 -0.07889 1.69776 A20 2.13287 -0.00036 0.00000 -0.01116 -0.01329 2.11958 A21 2.03180 0.00018 0.00000 0.00481 0.00545 2.03725 A22 2.11528 0.00014 0.00000 0.00380 0.00479 2.12007 A23 2.08568 0.00025 0.00000 -0.00730 -0.00794 2.07774 A24 2.12448 -0.00016 0.00000 -0.00176 -0.00161 2.12287 A25 2.06664 -0.00006 0.00000 0.00624 0.00642 2.07306 A26 2.09240 0.00001 0.00000 -0.00195 -0.00260 2.08980 A27 2.11739 0.00005 0.00000 -0.00266 -0.00240 2.11499 A28 2.06673 -0.00005 0.00000 0.00277 0.00305 2.06979 A29 2.15187 0.00000 0.00000 0.00049 0.00049 2.15236 A30 2.15906 0.00000 0.00000 -0.00076 -0.00077 2.15829 A31 1.97223 0.00000 0.00000 0.00030 0.00029 1.97253 A32 2.15685 0.00000 0.00000 -0.00073 -0.00073 2.15611 A33 2.15668 0.00000 0.00000 0.00036 0.00036 2.15704 A34 1.96960 0.00000 0.00000 0.00038 0.00038 1.96998 D1 -1.98954 0.00053 0.00000 0.06191 0.06222 -1.92732 D2 0.07040 -0.00023 0.00000 0.02942 0.02985 0.10025 D3 -2.87286 -0.00011 0.00000 -0.04087 -0.04078 -2.91364 D4 -0.82734 -0.00007 0.00000 -0.03798 -0.03786 -0.86520 D5 1.30070 0.00003 0.00000 -0.03483 -0.03422 1.26648 D6 1.03999 0.00004 0.00000 -0.01978 -0.01935 1.02064 D7 3.08550 0.00007 0.00000 -0.01689 -0.01643 3.06907 D8 -1.06964 0.00018 0.00000 -0.01374 -0.01280 -1.08244 D9 -1.18559 0.00032 0.00000 -0.01459 -0.01645 -1.20204 D10 0.95274 -0.00022 0.00000 -0.03825 -0.03735 0.91539 D11 3.08027 -0.00004 0.00000 -0.03048 -0.03089 3.04938 D12 -0.10702 0.00022 0.00000 0.05367 0.05367 -0.05335 D13 3.04206 0.00041 0.00000 0.06196 0.06204 3.10410 D14 3.01087 0.00012 0.00000 0.05076 0.05067 3.06154 D15 -0.12323 0.00031 0.00000 0.05906 0.05904 -0.06419 D16 -1.26193 0.00029 0.00000 0.02596 0.02567 -1.23626 D17 -3.06882 0.00003 0.00000 0.00840 0.00826 -3.06056 D18 0.41420 -0.00027 0.00000 0.02082 0.02071 0.43491 D19 1.90265 0.00039 0.00000 0.02881 0.02861 1.93126 D20 0.09576 0.00013 0.00000 0.01124 0.01120 0.10697 D21 -2.70440 -0.00017 0.00000 0.02367 0.02365 -2.68075 D22 -3.13389 0.00005 0.00000 0.00439 0.00445 -3.12944 D23 -0.00563 0.00005 0.00000 0.00499 0.00505 -0.00058 D24 -0.01712 -0.00005 0.00000 0.00128 0.00122 -0.01590 D25 3.11114 -0.00005 0.00000 0.00188 0.00182 3.11295 D26 1.25243 0.00128 0.00000 -0.01107 -0.01121 1.24122 D27 -0.23518 -0.00013 0.00000 -0.11006 -0.10973 -0.34492 D28 2.99184 0.00035 0.00000 -0.07666 -0.07656 2.91528 D29 -1.89643 0.00110 0.00000 -0.01911 -0.01930 -1.91573 D30 2.89913 -0.00031 0.00000 -0.11811 -0.11782 2.78132 D31 -0.15703 0.00017 0.00000 -0.08470 -0.08465 -0.24167 D32 -3.13197 -0.00010 0.00000 -0.00117 -0.00122 -3.13319 D33 0.00211 -0.00010 0.00000 0.00287 0.00282 0.00493 D34 0.01740 0.00010 0.00000 0.00748 0.00753 0.02493 D35 -3.13170 0.00010 0.00000 0.01152 0.01157 -3.12013 D36 1.27058 -0.00035 0.00000 -0.05352 -0.05297 1.21761 D37 -1.74522 -0.00045 0.00000 -0.03642 -0.03610 -1.78132 D38 -0.38584 0.00027 0.00000 -0.04824 -0.04817 -0.43400 D39 2.88155 0.00016 0.00000 -0.03114 -0.03130 2.85026 D40 3.11104 -0.00004 0.00000 -0.03539 -0.03515 3.07589 D41 0.09525 -0.00014 0.00000 -0.01829 -0.01829 0.07696 D42 -1.13438 -0.00128 0.00000 -0.00471 -0.00480 -1.13918 D43 1.88405 -0.00101 0.00000 -0.03137 -0.03123 1.85282 D44 0.28678 0.00012 0.00000 0.08709 0.08662 0.37339 D45 -2.97798 0.00039 0.00000 0.06044 0.06019 -2.91779 D46 -2.94427 -0.00038 0.00000 0.05211 0.05184 -2.89243 D47 0.07416 -0.00012 0.00000 0.02546 0.02541 0.09957 D48 0.02909 -0.00020 0.00000 -0.00619 -0.00624 0.02284 D49 3.04851 -0.00009 0.00000 -0.02317 -0.02305 3.02545 D50 -2.99342 -0.00045 0.00000 0.02011 0.01995 -2.97347 D51 0.02600 -0.00034 0.00000 0.00313 0.00314 0.02914 Item Value Threshold Converged? Maximum Force 0.016970 0.000450 NO RMS Force 0.001820 0.000300 NO Maximum Displacement 0.232631 0.001800 NO RMS Displacement 0.051126 0.001200 NO Predicted change in Energy= 4.945748D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.432137 0.351455 -0.746118 2 8 0 -2.798724 0.382418 -0.333046 3 8 0 -0.663077 -0.738007 -1.301611 4 6 0 0.987342 0.905912 0.459436 5 6 0 1.593574 -0.273569 -0.214780 6 1 0 -0.770424 1.519731 1.625553 7 6 0 -0.273713 0.645810 1.192025 8 6 0 0.901735 -1.566406 -0.011109 9 6 0 0.042673 -1.757492 1.031735 10 6 0 -0.553427 -0.614205 1.661884 11 1 0 1.197489 -2.389141 -0.663369 12 1 0 -0.307303 -2.749420 1.308002 13 1 0 -1.321483 -0.776961 2.420189 14 6 0 2.710566 -0.208230 -0.955152 15 1 0 3.145490 -1.064736 -1.450479 16 1 0 3.266614 0.703314 -1.121194 17 6 0 1.537904 2.128883 0.449532 18 1 0 1.103724 2.982425 0.947792 19 1 0 2.467880 2.361461 -0.047930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.427987 0.000000 3 O 1.444629 2.598934 0.000000 4 C 2.759467 3.903379 2.920212 0.000000 5 C 3.134948 4.442587 2.547425 1.487703 0.000000 6 H 2.725354 3.040327 3.698269 2.196894 3.491595 7 C 2.277057 2.961570 2.878328 1.481417 2.512193 8 C 3.108921 4.194635 2.190954 2.518154 1.480389 9 C 3.127855 3.809905 2.642335 2.883339 2.482160 10 C 2.739179 3.164548 2.968106 2.476006 2.871848 11 H 3.799032 4.874461 2.568132 3.487439 2.198581 12 H 3.885882 4.325347 3.313976 3.969587 3.473044 13 H 3.363192 3.332672 3.779789 3.465152 3.961567 14 C 4.185561 5.575675 3.432515 2.492363 1.341675 15 H 4.843179 6.219051 3.825454 3.491251 2.135730 16 H 4.726811 6.124743 4.189561 2.781101 2.138914 17 C 3.661963 4.740139 4.016202 1.341222 2.493228 18 H 4.027644 4.861036 4.692868 2.136338 3.491851 19 H 4.442716 5.633384 4.580536 2.137297 2.781301 6 7 8 9 10 6 H 0.000000 7 C 1.094718 0.000000 8 C 3.872857 2.779049 0.000000 9 C 3.428401 2.429332 1.364560 0.000000 10 C 2.145248 1.373552 2.413108 1.435106 0.000000 11 H 4.938737 3.849396 1.090782 2.146149 3.409238 12 H 4.305922 3.397376 2.145075 1.087533 2.178291 13 H 2.491968 2.151856 3.387791 2.179488 1.091524 14 C 4.665102 3.774344 2.451067 3.669547 4.203253 15 H 5.610332 4.647552 2.712544 4.033456 4.855076 16 H 4.950640 4.229445 3.460719 4.591782 4.906536 17 C 2.661292 2.456167 3.777839 4.204591 3.656227 18 H 2.472097 2.723370 4.653188 4.857950 4.023906 19 H 3.741079 3.463709 4.228748 4.900314 4.572346 11 12 13 14 15 11 H 0.000000 12 H 2.506093 0.000000 13 H 4.295657 2.481152 0.000000 14 C 2.670376 4.548301 5.289026 0.000000 15 H 2.483606 4.729604 5.917662 1.080792 0.000000 16 H 3.748888 5.531297 5.981909 1.080589 1.802526 17 C 4.665509 5.285792 4.528080 2.968227 4.048899 18 H 5.608774 5.913948 4.709836 4.047643 5.128355 19 H 4.955894 5.971708 5.504595 2.735921 3.763659 16 17 18 19 16 H 0.000000 17 C 2.736397 0.000000 18 H 3.762067 1.079494 0.000000 19 H 2.130569 1.080008 1.799439 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 16 0 -1.417982 0.374746 -0.760733 2 8 0 -2.780436 0.485797 -0.347773 3 8 0 -0.695528 -0.776659 -1.249893 4 6 0 1.026935 0.904173 0.404062 5 6 0 1.582578 -0.337724 -0.197779 6 1 0 -0.699807 1.658269 1.533684 7 6 0 -0.240331 0.740228 1.153568 8 6 0 0.840471 -1.586844 0.085992 9 6 0 -0.021024 -1.679148 1.140189 10 6 0 -0.568182 -0.476449 1.700244 11 1 0 1.100252 -2.459130 -0.515204 12 1 0 -0.409196 -2.637466 1.477348 13 1 0 -1.338843 -0.561550 2.468531 14 6 0 2.698074 -0.362706 -0.942855 15 1 0 3.096242 -1.264674 -1.385604 16 1 0 3.289414 0.513899 -1.165459 17 6 0 1.625926 2.101136 0.318238 18 1 0 1.228394 3.000295 0.764095 19 1 0 2.562297 2.265308 -0.194277 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5338323 0.9298666 0.8530442 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 346.5407001238 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 2 away from rest of molecule opt TS 1-2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999311 0.033852 -0.001029 0.015176 Ang= 4.25 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) = 0.485132387672E-02 A.U. after 16 cycles NFock= 15 Conv=0.28D-08 -V/T= 1.0001 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 16 -0.007080208 -0.001000173 -0.010241035 2 8 0.000034029 0.000276538 0.000045672 3 8 -0.003293078 0.001124506 -0.003693345 4 6 -0.000374814 0.000017365 -0.000433494 5 6 0.000313612 0.000378060 -0.000269080 6 1 -0.000229622 -0.000044714 -0.000239868 7 6 0.007784579 0.002111788 0.012429948 8 6 0.004251253 -0.001965952 0.002702195 9 6 -0.001287192 0.000299553 0.000687322 10 6 -0.000315810 -0.001007923 -0.001056831 11 1 0.000495287 -0.000237210 0.000333722 12 1 -0.000035887 0.000097098 0.000061222 13 1 0.000006072 -0.000089551 -0.000083247 14 6 -0.000140300 0.000033139 -0.000004238 15 1 0.000003803 -0.000002734 0.000016374 16 1 -0.000026120 0.000001881 -0.000020174 17 6 -0.000086649 0.000022819 -0.000232806 18 1 -0.000006244 -0.000008458 -0.000008318 19 1 -0.000012710 -0.000006032 0.000005981 ------------------------------------------------------------------- Cartesian Forces: Max 0.012429948 RMS 0.002766891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011680226 RMS 0.001326154 Search for a saddle point. Step number 2 out of a maximum of 114 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 --- -0.00160 0.00168 0.00365 0.00929 0.01146 Eigenvalues --- 0.01546 0.01626 0.01737 0.01822 0.01928 Eigenvalues --- 0.02014 0.02153 0.02363 0.02594 0.03858 Eigenvalues --- 0.04116 0.04400 0.04456 0.05097 0.05824 Eigenvalues --- 0.06398 0.07635 0.08532 0.08592 0.09911 Eigenvalues --- 0.10393 0.10712 0.10726 0.10836 0.12881 Eigenvalues --- 0.14762 0.15186 0.17345 0.25895 0.26012 Eigenvalues --- 0.26755 0.26848 0.26936 0.27606 0.27936 Eigenvalues --- 0.28044 0.33490 0.35576 0.37472 0.39670 Eigenvalues --- 0.45473 0.51003 0.56925 0.63418 0.75418 Eigenvalues --- 0.76349 Eigenvectors required to have negative eigenvalues: R4 R3 D30 D27 D44 1 -0.71313 -0.24231 -0.22657 -0.22646 0.20138 D38 D45 D18 D39 D21 1 -0.17661 0.14687 0.13825 -0.12907 0.12630 RFO step: Lambda0=6.836080813D-03 Lambda=-3.70209833D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.449 Iteration 1 RMS(Cart)= 0.05676735 RMS(Int)= 0.00677850 Iteration 2 RMS(Cart)= 0.00728592 RMS(Int)= 0.00051438 Iteration 3 RMS(Cart)= 0.00002228 RMS(Int)= 0.00051394 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00051394 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69851 -0.00001 0.00000 0.00187 0.00187 2.70037 R2 2.72995 0.00071 0.00000 0.01478 0.01432 2.74427 R3 4.30301 0.01168 0.00000 0.02485 0.02484 4.32785 R4 4.14030 0.00597 0.00000 -0.27153 -0.27177 3.86854 R5 2.81135 0.00030 0.00000 0.00004 -0.00026 2.81109 R6 2.79947 0.00011 0.00000 -0.00141 -0.00121 2.79826 R7 2.53454 -0.00003 0.00000 -0.00015 -0.00015 2.53439 R8 2.79753 0.00052 0.00000 0.00546 0.00500 2.80253 R9 2.53540 -0.00013 0.00000 -0.00138 -0.00138 2.53402 R10 2.06872 -0.00003 0.00000 -0.00238 -0.00238 2.06633 R11 2.59564 0.00045 0.00000 0.00964 0.01001 2.60565 R12 2.57864 0.00109 0.00000 0.01399 0.01431 2.59296 R13 2.06128 0.00011 0.00000 -0.00090 -0.00090 2.06038 R14 2.71196 -0.00049 0.00000 -0.01391 -0.01318 2.69877 R15 2.05514 -0.00006 0.00000 -0.00142 -0.00142 2.05372 R16 2.06268 -0.00005 0.00000 0.00026 0.00026 2.06294 R17 2.04240 0.00000 0.00000 -0.00004 -0.00004 2.04236 R18 2.04202 -0.00001 0.00000 0.00042 0.00042 2.04244 R19 2.03995 -0.00001 0.00000 -0.00021 -0.00021 2.03974 R20 2.04092 -0.00001 0.00000 -0.00041 -0.00041 2.04051 A1 2.26146 0.00052 0.00000 -0.01135 -0.01208 2.24938 A2 1.81094 0.00037 0.00000 0.00045 0.00046 1.81140 A3 1.72536 -0.00139 0.00000 -0.02598 -0.02644 1.69893 A4 2.02514 0.00031 0.00000 0.03630 0.03558 2.06072 A5 2.01727 0.00021 0.00000 -0.00422 -0.00500 2.01228 A6 2.15592 -0.00017 0.00000 0.00041 0.00079 2.15671 A7 2.10968 -0.00005 0.00000 0.00382 0.00421 2.11390 A8 2.02594 0.00002 0.00000 -0.00669 -0.00815 2.01778 A9 2.15403 -0.00005 0.00000 0.00616 0.00686 2.16089 A10 2.10310 0.00003 0.00000 0.00037 0.00108 2.10418 A11 1.60565 -0.00028 0.00000 0.00047 0.00096 1.60661 A12 1.78180 -0.00006 0.00000 0.01769 0.01733 1.79913 A13 1.63983 -0.00030 0.00000 0.00060 0.00053 1.64035 A14 2.02853 0.00006 0.00000 0.00054 0.00044 2.02897 A15 2.09853 0.00002 0.00000 -0.00597 -0.00664 2.09189 A16 2.09954 0.00015 0.00000 -0.00137 -0.00086 2.09868 A17 1.49326 0.00045 0.00000 0.05209 0.05295 1.54621 A18 1.62428 0.00026 0.00000 0.05596 0.05672 1.68100 A19 1.69776 -0.00053 0.00000 -0.06825 -0.06869 1.62907 A20 2.11958 -0.00028 0.00000 -0.01665 -0.01932 2.10026 A21 2.03725 0.00014 0.00000 0.00681 0.00750 2.04475 A22 2.12007 0.00011 0.00000 0.00469 0.00561 2.12568 A23 2.07774 0.00016 0.00000 -0.00994 -0.01080 2.06694 A24 2.12287 -0.00002 0.00000 -0.00207 -0.00179 2.12109 A25 2.07306 -0.00009 0.00000 0.00895 0.00930 2.08236 A26 2.08980 0.00023 0.00000 -0.00250 -0.00325 2.08655 A27 2.11499 0.00001 0.00000 -0.00418 -0.00384 2.11115 A28 2.06979 -0.00020 0.00000 0.00497 0.00532 2.07511 A29 2.15236 0.00000 0.00000 0.00077 0.00076 2.15313 A30 2.15829 -0.00001 0.00000 -0.00103 -0.00103 2.15726 A31 1.97253 0.00001 0.00000 0.00027 0.00027 1.97280 A32 2.15611 -0.00001 0.00000 -0.00068 -0.00068 2.15543 A33 2.15704 0.00000 0.00000 0.00040 0.00040 2.15743 A34 1.96998 0.00001 0.00000 0.00029 0.00029 1.97027 D1 -1.92732 0.00034 0.00000 0.06664 0.06687 -1.86045 D2 0.10025 -0.00022 0.00000 0.03477 0.03532 0.13556 D3 -2.91364 0.00013 0.00000 -0.04619 -0.04618 -2.95981 D4 -0.86520 0.00011 0.00000 -0.04286 -0.04276 -0.90796 D5 1.26648 0.00017 0.00000 -0.04028 -0.03964 1.22684 D6 1.02064 0.00006 0.00000 -0.02067 -0.02028 1.00036 D7 3.06907 0.00004 0.00000 -0.01734 -0.01686 3.05221 D8 -1.08244 0.00010 0.00000 -0.01476 -0.01374 -1.09618 D9 -1.20204 0.00019 0.00000 -0.02052 -0.02228 -1.22432 D10 0.91539 -0.00010 0.00000 -0.03968 -0.03885 0.87654 D11 3.04938 -0.00002 0.00000 -0.03439 -0.03468 3.01470 D12 -0.05335 0.00025 0.00000 0.07441 0.07436 0.02101 D13 3.10410 0.00044 0.00000 0.08588 0.08592 -3.09317 D14 3.06154 0.00007 0.00000 0.07491 0.07476 3.13630 D15 -0.06419 0.00026 0.00000 0.08637 0.08632 0.02213 D16 -1.23626 -0.00021 0.00000 0.00910 0.00880 -1.22746 D17 -3.06056 0.00000 0.00000 -0.01116 -0.01132 -3.07188 D18 0.43491 -0.00072 0.00000 0.00952 0.00935 0.44426 D19 1.93126 -0.00003 0.00000 0.00867 0.00847 1.93973 D20 0.10697 0.00017 0.00000 -0.01159 -0.01165 0.09531 D21 -2.68075 -0.00054 0.00000 0.00909 0.00901 -2.67174 D22 -3.12944 0.00008 0.00000 0.00459 0.00466 -3.12478 D23 -0.00058 0.00009 0.00000 0.00567 0.00573 0.00515 D24 -0.01590 -0.00010 0.00000 0.00500 0.00493 -0.01097 D25 3.11295 -0.00009 0.00000 0.00607 0.00601 3.11896 D26 1.24122 0.00090 0.00000 -0.03118 -0.03139 1.20983 D27 -0.34492 0.00031 0.00000 -0.12981 -0.12937 -0.47428 D28 2.91528 0.00053 0.00000 -0.08184 -0.08176 2.83352 D29 -1.91573 0.00072 0.00000 -0.04222 -0.04249 -1.95822 D30 2.78132 0.00012 0.00000 -0.14086 -0.14046 2.64085 D31 -0.24167 0.00035 0.00000 -0.09289 -0.09286 -0.33453 D32 -3.13319 -0.00011 0.00000 -0.00209 -0.00218 -3.13537 D33 0.00493 -0.00013 0.00000 0.00202 0.00194 0.00687 D34 0.02493 0.00009 0.00000 0.00991 0.01000 0.03493 D35 -3.12013 0.00007 0.00000 0.01403 0.01412 -3.10601 D36 1.21761 0.00020 0.00000 -0.04978 -0.04922 1.16839 D37 -1.78132 -0.00011 0.00000 -0.03611 -0.03583 -1.81715 D38 -0.43400 0.00071 0.00000 -0.04999 -0.04987 -0.48387 D39 2.85026 0.00039 0.00000 -0.03631 -0.03648 2.81378 D40 3.07589 -0.00002 0.00000 -0.02880 -0.02857 3.04732 D41 0.07696 -0.00033 0.00000 -0.01513 -0.01518 0.06178 D42 -1.13918 -0.00100 0.00000 -0.00075 -0.00091 -1.14009 D43 1.85282 -0.00064 0.00000 -0.02394 -0.02382 1.82900 D44 0.37339 -0.00032 0.00000 0.09411 0.09342 0.46681 D45 -2.91779 0.00005 0.00000 0.07092 0.07051 -2.84728 D46 -2.89243 -0.00055 0.00000 0.04392 0.04358 -2.84885 D47 0.09957 -0.00019 0.00000 0.02073 0.02067 0.12024 D48 0.02284 -0.00021 0.00000 -0.00297 -0.00312 0.01972 D49 3.02545 0.00011 0.00000 -0.01702 -0.01696 3.00849 D50 -2.97347 -0.00057 0.00000 0.02044 0.02018 -2.95329 D51 0.02914 -0.00025 0.00000 0.00639 0.00634 0.03548 Item Value Threshold Converged? Maximum Force 0.011680 0.000450 NO RMS Force 0.001326 0.000300 NO Maximum Displacement 0.242076 0.001800 NO RMS Displacement 0.058582 0.001200 NO Predicted change in Energy= 1.556944D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.448724 0.324283 -0.742737 2 8 0 -2.809564 0.281715 -0.308833 3 8 0 -0.628873 -0.747904 -1.278615 4 6 0 0.982399 0.920953 0.446455 5 6 0 1.584128 -0.261343 -0.226561 6 1 0 -0.761173 1.525269 1.636188 7 6 0 -0.269098 0.655597 1.192138 8 6 0 0.834226 -1.532491 -0.080889 9 6 0 0.035252 -1.744172 1.014366 10 6 0 -0.523824 -0.609612 1.677511 11 1 0 1.069388 -2.332321 -0.783553 12 1 0 -0.304680 -2.740068 1.285897 13 1 0 -1.258602 -0.770174 2.468738 14 6 0 2.742219 -0.226460 -0.901646 15 1 0 3.170149 -1.088864 -1.392764 16 1 0 3.344269 0.664465 -1.010927 17 6 0 1.528739 2.145542 0.422826 18 1 0 1.098931 2.999375 0.924125 19 1 0 2.449543 2.379454 -0.090357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.428975 0.000000 3 O 1.452207 2.599232 0.000000 4 C 2.771380 3.918937 2.890873 0.000000 5 C 3.131706 4.427890 2.498186 1.487565 0.000000 6 H 2.752159 3.086332 3.698770 2.195610 3.487442 7 C 2.290202 2.974336 2.864241 1.480777 2.507574 8 C 3.016208 4.076826 2.047141 2.513848 1.483034 9 C 3.093234 3.734709 2.586770 2.884874 2.477438 10 C 2.754124 3.156681 2.961223 2.475244 2.861859 11 H 3.660614 4.701576 2.374775 3.479120 2.205481 12 H 3.848953 4.236600 3.263517 3.970429 3.463986 13 H 3.398169 3.350650 3.799962 3.460003 3.950273 14 C 4.229962 5.606422 3.431949 2.496177 1.340945 15 H 4.873757 6.229797 3.816000 3.494044 2.135483 16 H 4.812529 6.205570 4.225199 2.787145 2.137860 17 C 3.679783 4.778080 3.990266 1.341143 2.493564 18 H 4.052788 4.917540 4.677550 2.135787 3.491672 19 H 4.454864 5.666255 4.546314 2.137266 2.782320 6 7 8 9 10 6 H 0.000000 7 C 1.093457 0.000000 8 C 3.852732 2.761458 0.000000 9 C 3.422017 2.425515 1.372134 0.000000 10 C 2.148431 1.378849 2.405821 1.428129 0.000000 11 H 4.907861 3.823945 1.090305 2.155892 3.400424 12 H 4.303974 3.397146 2.150221 1.086781 2.177207 13 H 2.491913 2.154449 3.385507 2.176678 1.091660 14 C 4.667217 3.772265 2.453527 3.647221 4.179221 15 H 5.609237 4.642552 2.715577 4.006406 4.827184 16 H 4.960126 4.232020 3.462933 4.566501 4.879867 17 C 2.664711 2.458454 3.776771 4.208360 3.657611 18 H 2.477904 2.727018 4.649509 4.862180 4.028114 19 H 3.744233 3.465181 4.232334 4.904437 4.571737 11 12 13 14 15 11 H 0.000000 12 H 2.517329 0.000000 13 H 4.293861 2.487884 0.000000 14 C 2.692017 4.515214 5.259438 0.000000 15 H 2.516052 4.687871 5.884437 1.080769 0.000000 16 H 3.769284 5.493730 5.945812 1.080812 1.802854 17 C 4.660215 5.289187 4.522878 2.975425 4.056104 18 H 5.598573 5.919646 4.706728 4.054609 5.135331 19 H 4.958444 5.974054 5.497223 2.744930 3.774224 16 17 18 19 16 H 0.000000 17 C 2.746886 0.000000 18 H 3.773297 1.079383 0.000000 19 H 2.142235 1.079792 1.799341 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 16 0 -1.418473 0.363574 -0.779396 2 8 0 -2.777748 0.463542 -0.350038 3 8 0 -0.677408 -0.814958 -1.192663 4 6 0 1.051800 0.913056 0.350370 5 6 0 1.567173 -0.374164 -0.188429 6 1 0 -0.641763 1.762853 1.459603 7 6 0 -0.213191 0.818032 1.114222 8 6 0 0.730265 -1.566480 0.089701 9 6 0 -0.078594 -1.602313 1.197498 10 6 0 -0.554799 -0.366486 1.731834 11 1 0 0.906754 -2.451907 -0.521557 12 1 0 -0.486874 -2.536836 1.573088 13 1 0 -1.296866 -0.388902 2.532181 14 6 0 2.723000 -0.493540 -0.857718 15 1 0 3.087966 -1.431730 -1.250987 16 1 0 3.385823 0.335999 -1.059424 17 6 0 1.682716 2.086628 0.197600 18 1 0 1.315302 3.017548 0.601905 19 1 0 2.616261 2.198719 -0.333324 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5578118 0.9321901 0.8540370 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 347.2781941750 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 2 away from rest of molecule opt TS 1-2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999621 0.025246 0.000573 0.010986 Ang= 3.16 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) = 0.633012163365E-02 A.U. after 16 cycles NFock= 15 Conv=0.47D-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 16 -0.005717275 0.002003871 -0.003901209 2 8 -0.000065399 0.000489607 0.000110436 3 8 -0.001090412 -0.001504821 -0.004067619 4 6 -0.000565240 0.000263361 -0.000100636 5 6 0.001564529 0.001120675 -0.000346466 6 1 -0.000216910 -0.000174326 -0.000186798 7 6 0.005411290 0.002780281 0.007224257 8 6 0.003782952 -0.001454555 -0.001090091 9 6 -0.004180087 0.001299315 0.003844876 10 6 -0.000147413 -0.003894619 -0.001966687 11 1 0.001656115 -0.001073978 0.000875366 12 1 0.000122702 0.000212335 0.000239554 13 1 0.000109280 -0.000127376 -0.000124645 14 6 -0.000432920 0.000156820 -0.000007347 15 1 0.000011320 -0.000011447 0.000049254 16 1 -0.000084634 0.000021108 -0.000070501 17 6 -0.000100851 -0.000054678 -0.000483689 18 1 -0.000005956 -0.000032704 -0.000008396 19 1 -0.000051091 -0.000018868 0.000010342 ------------------------------------------------------------------- Cartesian Forces: Max 0.007224257 RMS 0.002058928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006093735 RMS 0.001047527 Search for a saddle point. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.00639 0.00213 0.00369 0.00930 0.01192 Eigenvalues --- 0.01583 0.01624 0.01758 0.01857 0.01929 Eigenvalues --- 0.02044 0.02146 0.02370 0.02618 0.03860 Eigenvalues --- 0.04109 0.04400 0.04455 0.05085 0.05855 Eigenvalues --- 0.06432 0.07612 0.08532 0.08592 0.09882 Eigenvalues --- 0.10382 0.10706 0.10718 0.10834 0.12778 Eigenvalues --- 0.14690 0.15164 0.17341 0.25886 0.26009 Eigenvalues --- 0.26751 0.26848 0.26936 0.27598 0.27936 Eigenvalues --- 0.28043 0.33446 0.35525 0.37436 0.39638 Eigenvalues --- 0.45448 0.51001 0.56836 0.63358 0.75411 Eigenvalues --- 0.76344 Eigenvectors required to have negative eigenvalues: R4 R3 D30 D27 D44 1 -0.71073 -0.29246 -0.23033 -0.22903 0.19862 D38 D45 D39 D18 D21 1 -0.16708 0.16135 -0.13463 0.12332 0.10536 RFO step: Lambda0=3.225318193D-03 Lambda=-1.40604619D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.744 Iteration 1 RMS(Cart)= 0.08042488 RMS(Int)= 0.00703668 Iteration 2 RMS(Cart)= 0.00825655 RMS(Int)= 0.00064638 Iteration 3 RMS(Cart)= 0.00002615 RMS(Int)= 0.00064596 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00064596 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70037 0.00008 0.00000 0.00520 0.00520 2.70557 R2 2.74427 0.00381 0.00000 0.03386 0.03373 2.77801 R3 4.32785 0.00609 0.00000 -0.03722 -0.03695 4.29090 R4 3.86854 0.00457 0.00000 -0.26904 -0.26933 3.59921 R5 2.81109 0.00052 0.00000 0.00016 -0.00036 2.81073 R6 2.79826 0.00027 0.00000 -0.00084 -0.00067 2.79760 R7 2.53439 -0.00015 0.00000 -0.00006 -0.00006 2.53434 R8 2.80253 0.00157 0.00000 0.00872 0.00806 2.81059 R9 2.53402 -0.00042 0.00000 -0.00234 -0.00234 2.53167 R10 2.06633 -0.00012 0.00000 -0.00191 -0.00191 2.06443 R11 2.60565 0.00198 0.00000 0.02137 0.02181 2.62745 R12 2.59296 0.00399 0.00000 0.02696 0.02708 2.62004 R13 2.06038 0.00058 0.00000 0.00101 0.00101 2.06139 R14 2.69877 -0.00244 0.00000 -0.03027 -0.02968 2.66909 R15 2.05372 -0.00017 0.00000 -0.00227 -0.00227 2.05144 R16 2.06294 -0.00015 0.00000 0.00065 0.00065 2.06358 R17 2.04236 -0.00001 0.00000 0.00004 0.00004 2.04240 R18 2.04244 -0.00002 0.00000 0.00082 0.00082 2.04326 R19 2.03974 -0.00003 0.00000 -0.00029 -0.00029 2.03945 R20 2.04051 -0.00005 0.00000 -0.00067 -0.00067 2.03984 A1 2.24938 0.00051 0.00000 -0.02094 -0.02162 2.22776 A2 1.81140 -0.00001 0.00000 0.00182 0.00133 1.81273 A3 1.69893 -0.00077 0.00000 -0.03164 -0.03164 1.66729 A4 2.06072 -0.00047 0.00000 0.04090 0.04043 2.10115 A5 2.01228 0.00044 0.00000 -0.00595 -0.00784 2.00444 A6 2.15671 -0.00046 0.00000 -0.00094 -0.00007 2.15664 A7 2.11390 0.00002 0.00000 0.00730 0.00818 2.12207 A8 2.01778 -0.00016 0.00000 -0.00998 -0.01267 2.00511 A9 2.16089 -0.00010 0.00000 0.00866 0.00995 2.17085 A10 2.10418 0.00026 0.00000 0.00092 0.00220 2.10638 A11 1.60661 0.00005 0.00000 -0.00087 -0.00059 1.60601 A12 1.79913 -0.00047 0.00000 0.02642 0.02620 1.82533 A13 1.64035 -0.00017 0.00000 0.00172 0.00175 1.64210 A14 2.02897 0.00001 0.00000 -0.00015 -0.00014 2.02884 A15 2.09189 0.00008 0.00000 -0.00223 -0.00301 2.08888 A16 2.09868 0.00014 0.00000 -0.00789 -0.00758 2.09109 A17 1.54621 0.00027 0.00000 0.06067 0.06127 1.60749 A18 1.68100 -0.00021 0.00000 0.03943 0.04029 1.72129 A19 1.62907 0.00037 0.00000 -0.00320 -0.00349 1.62559 A20 2.10026 -0.00049 0.00000 -0.02563 -0.02928 2.07098 A21 2.04475 0.00028 0.00000 0.00904 0.00806 2.05281 A22 2.12568 0.00014 0.00000 0.00023 -0.00060 2.12507 A23 2.06694 0.00008 0.00000 -0.01205 -0.01305 2.05389 A24 2.12109 0.00012 0.00000 -0.00465 -0.00421 2.11688 A25 2.08236 -0.00011 0.00000 0.01620 0.01676 2.09911 A26 2.08655 0.00062 0.00000 0.00032 -0.00037 2.08618 A27 2.11115 -0.00013 0.00000 -0.00965 -0.00928 2.10187 A28 2.07511 -0.00041 0.00000 0.00978 0.01011 2.08522 A29 2.15313 0.00000 0.00000 0.00150 0.00150 2.15463 A30 2.15726 -0.00003 0.00000 -0.00164 -0.00164 2.15562 A31 1.97280 0.00003 0.00000 0.00014 0.00013 1.97293 A32 2.15543 -0.00002 0.00000 -0.00083 -0.00083 2.15460 A33 2.15743 0.00000 0.00000 0.00070 0.00070 2.15814 A34 1.97027 0.00002 0.00000 0.00014 0.00014 1.97041 D1 -1.86045 0.00019 0.00000 0.06823 0.06799 -1.79245 D2 0.13556 -0.00030 0.00000 0.03029 0.03108 0.16665 D3 -2.95981 0.00033 0.00000 -0.04781 -0.04797 -3.00778 D4 -0.90796 0.00028 0.00000 -0.04394 -0.04385 -0.95181 D5 1.22684 0.00026 0.00000 -0.04562 -0.04502 1.18182 D6 1.00036 0.00013 0.00000 -0.01093 -0.01107 0.98928 D7 3.05221 0.00007 0.00000 -0.00705 -0.00695 3.04526 D8 -1.09618 0.00005 0.00000 -0.00874 -0.00812 -1.10430 D9 -1.22432 0.00036 0.00000 -0.01271 -0.01307 -1.23739 D10 0.87654 -0.00011 0.00000 -0.03018 -0.02993 0.84660 D11 3.01470 0.00007 0.00000 -0.02497 -0.02512 2.98957 D12 0.02101 0.00025 0.00000 0.12102 0.12082 0.14183 D13 -3.09317 0.00044 0.00000 0.13760 0.13750 -2.95567 D14 3.13630 0.00001 0.00000 0.13866 0.13835 -3.00853 D15 0.02213 0.00021 0.00000 0.15525 0.15503 0.17716 D16 -1.22746 -0.00071 0.00000 -0.03486 -0.03512 -1.26258 D17 -3.07188 -0.00020 0.00000 -0.06420 -0.06439 -3.13627 D18 0.44426 -0.00086 0.00000 -0.03358 -0.03372 0.41053 D19 1.93973 -0.00047 0.00000 -0.05190 -0.05214 1.88758 D20 0.09531 0.00004 0.00000 -0.08124 -0.08141 0.01390 D21 -2.67174 -0.00062 0.00000 -0.05063 -0.05075 -2.72248 D22 -3.12478 0.00012 0.00000 0.00101 0.00101 -3.12377 D23 0.00515 0.00013 0.00000 0.00193 0.00193 0.00708 D24 -0.01097 -0.00012 0.00000 0.01945 0.01945 0.00848 D25 3.11896 -0.00011 0.00000 0.02037 0.02037 3.13934 D26 1.20983 0.00052 0.00000 -0.07752 -0.07822 1.13161 D27 -0.47428 0.00062 0.00000 -0.15773 -0.15712 -0.63140 D28 2.83352 0.00107 0.00000 -0.05001 -0.04997 2.78355 D29 -1.95822 0.00033 0.00000 -0.09338 -0.09408 -2.05230 D30 2.64085 0.00043 0.00000 -0.17358 -0.17298 2.46788 D31 -0.33453 0.00088 0.00000 -0.06587 -0.06583 -0.40036 D32 -3.13537 -0.00015 0.00000 -0.00352 -0.00367 -3.13904 D33 0.00687 -0.00019 0.00000 -0.00037 -0.00051 0.00636 D34 0.03493 0.00006 0.00000 0.01399 0.01414 0.04907 D35 -3.10601 0.00001 0.00000 0.01715 0.01729 -3.08872 D36 1.16839 0.00081 0.00000 -0.03446 -0.03415 1.13424 D37 -1.81715 0.00024 0.00000 -0.03869 -0.03859 -1.85574 D38 -0.48387 0.00083 0.00000 -0.03419 -0.03413 -0.51800 D39 2.81378 0.00027 0.00000 -0.03842 -0.03856 2.77522 D40 3.04732 0.00018 0.00000 -0.00407 -0.00401 3.04331 D41 0.06178 -0.00039 0.00000 -0.00830 -0.00845 0.05333 D42 -1.14009 -0.00069 0.00000 0.00406 0.00422 -1.13588 D43 1.82900 -0.00013 0.00000 0.00227 0.00255 1.83155 D44 0.46681 -0.00056 0.00000 0.09468 0.09360 0.56041 D45 -2.84728 0.00000 0.00000 0.09288 0.09193 -2.75536 D46 -2.84885 -0.00103 0.00000 -0.01745 -0.01750 -2.86636 D47 0.12024 -0.00046 0.00000 -0.01925 -0.01917 0.10107 D48 0.01972 -0.00022 0.00000 0.00064 0.00032 0.02004 D49 3.00849 0.00036 0.00000 0.00307 0.00298 3.01147 D50 -2.95329 -0.00079 0.00000 0.00443 0.00405 -2.94923 D51 0.03548 -0.00022 0.00000 0.00686 0.00671 0.04220 Item Value Threshold Converged? Maximum Force 0.006094 0.000450 NO RMS Force 0.001048 0.000300 NO Maximum Displacement 0.336736 0.001800 NO RMS Displacement 0.080901 0.001200 NO Predicted change in Energy= 1.070222D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.470789 0.344603 -0.698947 2 8 0 -2.817504 0.224309 -0.228069 3 8 0 -0.612283 -0.716715 -1.244512 4 6 0 0.973913 0.934823 0.423235 5 6 0 1.581719 -0.252123 -0.235562 6 1 0 -0.726409 1.512028 1.684640 7 6 0 -0.257851 0.655017 1.195325 8 6 0 0.760454 -1.490631 -0.174830 9 6 0 0.017147 -1.740169 0.968636 10 6 0 -0.493101 -0.628610 1.675051 11 1 0 0.970999 -2.273300 -0.904922 12 1 0 -0.303492 -2.745267 1.224459 13 1 0 -1.182193 -0.790628 2.506537 14 6 0 2.794169 -0.262998 -0.805346 15 1 0 3.220509 -1.134134 -1.282278 16 1 0 3.448572 0.597293 -0.832734 17 6 0 1.489440 2.170520 0.346620 18 1 0 1.055651 3.027613 0.838513 19 1 0 2.385753 2.411614 -0.204452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.431726 0.000000 3 O 1.470057 2.604166 0.000000 4 C 2.753946 3.912016 2.832839 0.000000 5 C 3.144616 4.424953 2.459161 1.487374 0.000000 6 H 2.756532 3.112773 3.682425 2.194403 3.482364 7 C 2.270648 2.960302 2.821361 1.480425 2.500872 8 C 2.936192 3.968078 1.904619 2.507204 1.487301 9 C 3.056315 3.650551 2.518266 2.892826 2.472298 10 C 2.745703 3.122849 2.923323 2.482639 2.845534 11 H 3.585828 4.587911 2.246121 3.472183 2.214989 12 H 3.822220 4.153128 3.210326 3.977032 3.449848 13 H 3.412794 3.344011 3.794816 3.459208 3.930433 14 C 4.309335 5.662296 3.464483 2.501503 1.339704 15 H 4.953304 6.278083 3.855641 3.498078 2.135226 16 H 4.927663 6.306223 4.287975 2.795590 2.136179 17 C 3.631823 4.761069 3.909613 1.341114 2.493321 18 H 3.993148 4.898719 4.597934 2.135160 3.490996 19 H 4.403405 5.644355 4.456051 2.137333 2.782612 6 7 8 9 10 6 H 0.000000 7 C 1.092448 0.000000 8 C 3.832016 2.741911 0.000000 9 C 3.412085 2.421555 1.386467 0.000000 10 C 2.153336 1.390388 2.395108 1.412423 0.000000 11 H 4.890371 3.807381 1.090841 2.168935 3.391880 12 H 4.302927 3.400716 2.159654 1.085577 2.172377 13 H 2.487062 2.159531 3.384319 2.169144 1.092001 14 C 4.663177 3.763013 2.457769 3.611218 4.134270 15 H 5.602048 4.630180 2.721287 3.961744 4.774123 16 H 4.960280 4.225391 3.466733 4.525852 4.829970 17 C 2.670935 2.463752 3.769265 4.224694 3.678360 18 H 2.487703 2.735290 4.639885 4.881308 4.057881 19 H 3.750129 3.468955 4.227290 4.921760 4.589476 11 12 13 14 15 11 H 0.000000 12 H 2.526132 0.000000 13 H 4.297977 2.497289 0.000000 14 C 2.715728 4.458394 5.201771 0.000000 15 H 2.549587 4.614983 5.818669 1.080790 0.000000 16 H 3.792609 5.429801 5.875461 1.081246 1.803314 17 C 4.645716 5.305673 4.535555 2.991882 4.070706 18 H 5.580897 5.943262 4.729610 4.068518 5.148252 19 H 4.943744 5.988927 5.507635 2.771539 3.798797 16 17 18 19 16 H 0.000000 17 C 2.775630 0.000000 18 H 3.798104 1.079231 0.000000 19 H 2.194558 1.079436 1.799000 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 16 0 -1.421933 0.393605 -0.763116 2 8 0 -2.779356 0.415915 -0.308424 3 8 0 -0.636113 -0.774323 -1.186789 4 6 0 1.045517 0.916162 0.342705 5 6 0 1.573566 -0.369795 -0.186216 6 1 0 -0.623474 1.733475 1.509698 7 6 0 -0.212420 0.801529 1.114787 8 6 0 0.664067 -1.534982 -0.021242 9 6 0 -0.108977 -1.617786 1.126728 10 6 0 -0.545763 -0.408910 1.712198 11 1 0 0.826067 -2.398452 -0.667856 12 1 0 -0.504625 -2.567652 1.472698 13 1 0 -1.254670 -0.439288 2.542255 14 6 0 2.788766 -0.522489 -0.729156 15 1 0 3.156544 -1.464247 -1.111176 16 1 0 3.504054 0.282370 -0.827433 17 6 0 1.650090 2.098688 0.156398 18 1 0 1.273687 3.028502 0.554526 19 1 0 2.568036 2.220370 -0.398356 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5975185 0.9418516 0.8516406 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.3198928411 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 2 away from rest of molecule opt TS 1-2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.007057 0.003018 -0.000289 Ang= -0.88 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) = 0.663706250765E-02 A.U. after 16 cycles NFock= 15 Conv=0.90D-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 16 -0.002952202 0.005556812 0.004578691 2 8 -0.000291176 0.000497908 0.000170217 3 8 0.005748353 -0.007038410 -0.002283660 4 6 -0.000152906 0.000757819 0.001007716 5 6 0.003136747 0.001541532 -0.000127616 6 1 -0.000018488 -0.000240206 0.000007369 7 6 0.000494356 0.003985294 -0.001911258 8 6 -0.000865990 0.001945097 -0.010031943 9 6 -0.006928922 0.001636260 0.008883178 10 6 0.000063820 -0.007197092 -0.000955166 11 1 0.002098360 -0.001552266 0.000815299 12 1 0.000413117 0.000103270 0.000477569 13 1 0.000182700 -0.000046291 -0.000082096 14 6 -0.000781353 0.000586188 -0.000137315 15 1 0.000019685 -0.000020419 0.000091604 16 1 -0.000162693 0.000041705 -0.000126680 17 6 0.000088321 -0.000427836 -0.000392124 18 1 -0.000007447 -0.000053803 -0.000004547 19 1 -0.000084283 -0.000075561 0.000020763 ------------------------------------------------------------------- Cartesian Forces: Max 0.010031943 RMS 0.002899494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008805051 RMS 0.001406955 Search for a saddle point. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02044 0.00351 0.00622 0.00936 0.01232 Eigenvalues --- 0.01585 0.01621 0.01759 0.01885 0.01930 Eigenvalues --- 0.02047 0.02143 0.02367 0.02612 0.03864 Eigenvalues --- 0.04090 0.04401 0.04453 0.05079 0.05891 Eigenvalues --- 0.06493 0.07505 0.08531 0.08591 0.09825 Eigenvalues --- 0.10374 0.10701 0.10717 0.10833 0.12621 Eigenvalues --- 0.14483 0.15135 0.17331 0.25861 0.26005 Eigenvalues --- 0.26740 0.26848 0.26934 0.27587 0.27935 Eigenvalues --- 0.28043 0.33375 0.35399 0.37291 0.39510 Eigenvalues --- 0.45393 0.50997 0.56677 0.63095 0.75390 Eigenvalues --- 0.76337 Eigenvectors required to have negative eigenvalues: R4 R3 D27 D30 D44 1 -0.73622 -0.32909 -0.21236 -0.21154 0.17621 D45 D38 D39 D14 D15 1 0.15867 -0.13467 -0.11771 0.10802 0.10729 RFO step: Lambda0=6.697881829D-04 Lambda=-9.23255149D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03243083 RMS(Int)= 0.00054627 Iteration 2 RMS(Cart)= 0.00069478 RMS(Int)= 0.00016483 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00016483 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70557 0.00029 0.00000 -0.00299 -0.00299 2.70258 R2 2.77801 0.00772 0.00000 0.00135 0.00123 2.77923 R3 4.29090 -0.00172 0.00000 0.05363 0.05357 4.34448 R4 3.59921 -0.00231 0.00000 0.08836 0.08835 3.68756 R5 2.81073 0.00065 0.00000 0.00187 0.00180 2.81252 R6 2.79760 0.00048 0.00000 -0.00388 -0.00380 2.79380 R7 2.53434 -0.00049 0.00000 0.00040 0.00040 2.53474 R8 2.81059 0.00277 0.00000 0.00258 0.00243 2.81302 R9 2.53167 -0.00077 0.00000 -0.00003 -0.00003 2.53165 R10 2.06443 -0.00018 0.00000 -0.00149 -0.00149 2.06293 R11 2.62745 0.00460 0.00000 -0.00409 -0.00399 2.62346 R12 2.62004 0.00881 0.00000 0.00183 0.00191 2.62195 R13 2.06139 0.00097 0.00000 0.00106 0.00106 2.06245 R14 2.66909 -0.00394 0.00000 -0.00136 -0.00116 2.66793 R15 2.05144 -0.00011 0.00000 -0.00003 -0.00003 2.05141 R16 2.06358 -0.00017 0.00000 -0.00008 -0.00008 2.06350 R17 2.04240 -0.00002 0.00000 0.00004 0.00004 2.04244 R18 2.04326 -0.00006 0.00000 -0.00017 -0.00017 2.04309 R19 2.03945 -0.00004 0.00000 0.00009 0.00009 2.03954 R20 2.03984 -0.00010 0.00000 -0.00009 -0.00009 2.03975 A1 2.22776 0.00037 0.00000 0.01405 0.01393 2.24169 A2 1.81273 -0.00040 0.00000 -0.00858 -0.00851 1.80422 A3 1.66729 0.00032 0.00000 0.01317 0.01288 1.68017 A4 2.10115 -0.00121 0.00000 -0.01552 -0.01578 2.08537 A5 2.00444 0.00078 0.00000 0.00544 0.00523 2.00967 A6 2.15664 -0.00093 0.00000 -0.00410 -0.00401 2.15262 A7 2.12207 0.00015 0.00000 -0.00127 -0.00118 2.12089 A8 2.00511 -0.00029 0.00000 0.00771 0.00728 2.01239 A9 2.17085 -0.00051 0.00000 -0.00590 -0.00569 2.16515 A10 2.10638 0.00080 0.00000 -0.00151 -0.00131 2.10507 A11 1.60601 0.00015 0.00000 -0.02251 -0.02230 1.58372 A12 1.82533 -0.00023 0.00000 -0.00197 -0.00202 1.82331 A13 1.64210 0.00005 0.00000 -0.01789 -0.01779 1.62431 A14 2.02884 -0.00011 0.00000 0.00423 0.00391 2.03274 A15 2.08888 0.00028 0.00000 0.01178 0.01115 2.10003 A16 2.09109 -0.00014 0.00000 0.00157 0.00145 2.09255 A17 1.60749 0.00024 0.00000 -0.01625 -0.01600 1.59149 A18 1.72129 0.00002 0.00000 -0.02595 -0.02586 1.69543 A19 1.62559 0.00057 0.00000 0.04757 0.04750 1.67309 A20 2.07098 -0.00096 0.00000 0.01059 0.00997 2.08095 A21 2.05281 0.00044 0.00000 -0.00522 -0.00500 2.04781 A22 2.12507 0.00029 0.00000 -0.00697 -0.00658 2.11849 A23 2.05389 -0.00014 0.00000 0.00822 0.00780 2.06168 A24 2.11688 0.00024 0.00000 -0.00234 -0.00223 2.11464 A25 2.09911 -0.00002 0.00000 -0.00261 -0.00248 2.09663 A26 2.08618 0.00052 0.00000 0.00664 0.00624 2.09242 A27 2.10187 -0.00013 0.00000 -0.00141 -0.00129 2.10058 A28 2.08522 -0.00033 0.00000 -0.00270 -0.00257 2.08264 A29 2.15463 0.00003 0.00000 -0.00017 -0.00017 2.15445 A30 2.15562 -0.00009 0.00000 0.00021 0.00021 2.15584 A31 1.97293 0.00006 0.00000 -0.00003 -0.00004 1.97289 A32 2.15460 -0.00001 0.00000 -0.00033 -0.00033 2.15427 A33 2.15814 -0.00006 0.00000 0.00000 0.00000 2.15814 A34 1.97041 0.00006 0.00000 0.00031 0.00031 1.97072 D1 -1.79245 -0.00014 0.00000 -0.04073 -0.04064 -1.83310 D2 0.16665 -0.00023 0.00000 -0.03475 -0.03456 0.13209 D3 -3.00778 0.00045 0.00000 0.04231 0.04241 -2.96537 D4 -0.95181 0.00034 0.00000 0.03936 0.03936 -0.91246 D5 1.18182 0.00015 0.00000 0.03423 0.03428 1.21609 D6 0.98928 0.00005 0.00000 0.02458 0.02492 1.01420 D7 3.04526 -0.00006 0.00000 0.02163 0.02186 3.06712 D8 -1.10430 -0.00025 0.00000 0.01651 0.01679 -1.08752 D9 -1.23739 0.00073 0.00000 0.02996 0.02977 -1.20762 D10 0.84660 -0.00020 0.00000 0.03429 0.03422 0.88082 D11 2.98957 0.00022 0.00000 0.03317 0.03296 3.02254 D12 0.14183 0.00020 0.00000 -0.01808 -0.01820 0.12363 D13 -2.95567 0.00023 0.00000 -0.02596 -0.02604 -2.98171 D14 -3.00853 0.00011 0.00000 -0.00858 -0.00867 -3.01720 D15 0.17716 0.00014 0.00000 -0.01646 -0.01652 0.16064 D16 -1.26258 -0.00034 0.00000 -0.00346 -0.00341 -1.26600 D17 -3.13627 -0.00013 0.00000 0.00983 0.00990 -3.12637 D18 0.41053 -0.00017 0.00000 -0.03599 -0.03615 0.37439 D19 1.88758 -0.00024 0.00000 -0.01274 -0.01273 1.87486 D20 0.01390 -0.00003 0.00000 0.00056 0.00058 0.01449 D21 -2.72248 -0.00007 0.00000 -0.04527 -0.04546 -2.76795 D22 -3.12377 0.00005 0.00000 -0.00514 -0.00513 -3.12890 D23 0.00708 0.00006 0.00000 -0.00674 -0.00674 0.00034 D24 0.00848 -0.00005 0.00000 0.00501 0.00501 0.01349 D25 3.13934 -0.00004 0.00000 0.00341 0.00340 -3.14045 D26 1.13161 0.00048 0.00000 0.02328 0.02323 1.15484 D27 -0.63140 0.00047 0.00000 0.06074 0.06077 -0.57063 D28 2.78355 0.00129 0.00000 0.06810 0.06809 2.85164 D29 -2.05230 0.00042 0.00000 0.03071 0.03065 -2.02165 D30 2.46788 0.00040 0.00000 0.06816 0.06819 2.53606 D31 -0.40036 0.00123 0.00000 0.07553 0.07551 -0.32486 D32 -3.13904 -0.00011 0.00000 0.00096 0.00091 -3.13812 D33 0.00636 -0.00019 0.00000 -0.00086 -0.00090 0.00546 D34 0.04907 -0.00005 0.00000 -0.00756 -0.00752 0.04155 D35 -3.08872 -0.00013 0.00000 -0.00937 -0.00933 -3.09805 D36 1.13424 0.00053 0.00000 0.01998 0.02004 1.15427 D37 -1.85574 0.00005 0.00000 0.00095 0.00093 -1.85481 D38 -0.51800 0.00030 0.00000 0.05497 0.05514 -0.46286 D39 2.77522 -0.00018 0.00000 0.03594 0.03603 2.81125 D40 3.04331 0.00025 0.00000 0.00677 0.00684 3.05015 D41 0.05333 -0.00023 0.00000 -0.01226 -0.01226 0.04107 D42 -1.13588 -0.00033 0.00000 -0.01313 -0.01325 -1.14913 D43 1.83155 0.00018 0.00000 0.00788 0.00786 1.83941 D44 0.56041 -0.00026 0.00000 -0.04445 -0.04460 0.51581 D45 -2.75536 0.00026 0.00000 -0.02343 -0.02349 -2.77884 D46 -2.86636 -0.00111 0.00000 -0.05168 -0.05182 -2.91818 D47 0.10107 -0.00059 0.00000 -0.03067 -0.03071 0.07036 D48 0.02004 -0.00030 0.00000 -0.01395 -0.01392 0.00612 D49 3.01147 0.00018 0.00000 0.00500 0.00508 3.01656 D50 -2.94923 -0.00084 0.00000 -0.03475 -0.03482 -2.98406 D51 0.04220 -0.00035 0.00000 -0.01580 -0.01582 0.02638 Item Value Threshold Converged? Maximum Force 0.008805 0.000450 NO RMS Force 0.001407 0.000300 NO Maximum Displacement 0.134436 0.001800 NO RMS Displacement 0.032401 0.001200 NO Predicted change in Energy=-1.320352D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.451328 0.355064 -0.713181 2 8 0 -2.804400 0.295449 -0.253890 3 8 0 -0.621292 -0.730992 -1.255862 4 6 0 0.978147 0.927102 0.439794 5 6 0 1.583918 -0.256992 -0.228092 6 1 0 -0.716126 1.505739 1.708918 7 6 0 -0.245411 0.649632 1.221861 8 6 0 0.784413 -1.510171 -0.149189 9 6 0 0.006872 -1.748125 0.975044 10 6 0 -0.512774 -0.635993 1.672418 11 1 0 1.040693 -2.312586 -0.843167 12 1 0 -0.315855 -2.752101 1.232565 13 1 0 -1.221339 -0.798997 2.487119 14 6 0 2.780332 -0.247895 -0.830819 15 1 0 3.209564 -1.113216 -1.315726 16 1 0 3.416929 0.624528 -0.881082 17 6 0 1.488091 2.164535 0.351087 18 1 0 1.056529 3.022240 0.843981 19 1 0 2.377740 2.406022 -0.210417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.430143 0.000000 3 O 1.470707 2.612182 0.000000 4 C 2.749350 3.897159 2.860547 0.000000 5 C 3.134109 4.423030 2.478696 1.488324 0.000000 6 H 2.780492 3.110998 3.715088 2.194552 3.485603 7 C 2.298998 2.975182 2.861209 1.478416 2.504151 8 C 2.965758 4.018806 1.951371 2.514902 1.488587 9 C 3.065918 3.686424 2.531025 2.895981 2.481549 10 C 2.748482 3.135250 2.931829 2.487062 2.855117 11 H 3.652865 4.683358 2.331084 3.485037 2.213341 12 H 3.837929 4.205944 3.220317 3.979882 3.459512 13 H 3.409790 3.349182 3.791383 3.465357 3.941523 14 C 4.276019 5.640683 3.461948 2.498589 1.339690 15 H 4.923700 6.267344 3.850342 3.496280 2.135134 16 H 4.878599 6.261518 4.276110 2.789968 2.136212 17 C 3.612067 4.720695 3.926303 1.341324 2.491671 18 H 3.978432 4.852575 4.616402 2.135207 3.490105 19 H 4.372752 5.595622 4.464079 2.137484 2.778868 6 7 8 9 10 6 H 0.000000 7 C 1.091658 0.000000 8 C 3.847062 2.757727 0.000000 9 C 3.413052 2.423592 1.387477 0.000000 10 C 2.151674 1.388278 2.401069 1.411807 0.000000 11 H 4.917230 3.833163 1.091400 2.166401 3.398880 12 H 4.303060 3.402478 2.159219 1.085559 2.170290 13 H 2.484480 2.156812 3.388057 2.166961 1.091959 14 C 4.663766 3.764860 2.457977 3.633719 4.154680 15 H 5.605216 4.635066 2.720247 3.988480 4.797140 16 H 4.956489 4.223238 3.467383 4.550074 4.853024 17 C 2.671383 2.461343 3.774772 4.229922 3.686778 18 H 2.488011 2.732602 4.647922 4.886239 4.065918 19 H 3.750515 3.466591 4.228357 4.927806 4.599347 11 12 13 14 15 11 H 0.000000 12 H 2.518344 0.000000 13 H 4.300994 2.491671 0.000000 14 C 2.699898 4.484972 5.227409 0.000000 15 H 2.523055 4.648475 5.847502 1.080813 0.000000 16 H 3.778171 5.459194 5.906330 1.081158 1.803238 17 C 4.655215 5.310794 4.548205 2.981042 4.060221 18 H 5.595273 5.947894 4.742408 4.058353 5.138277 19 H 4.945031 5.995322 5.522882 2.755041 3.781359 16 17 18 19 16 H 0.000000 17 C 2.758674 0.000000 18 H 3.781052 1.079280 0.000000 19 H 2.168739 1.079389 1.799188 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 16 0 -1.411413 0.393867 -0.766672 2 8 0 -2.770640 0.453012 -0.325865 3 8 0 -0.642937 -0.780666 -1.205872 4 6 0 1.035347 0.912634 0.374896 5 6 0 1.575420 -0.356328 -0.184715 6 1 0 -0.634653 1.693583 1.565392 7 6 0 -0.211453 0.773819 1.157158 8 6 0 0.700385 -1.548847 -0.017078 9 6 0 -0.102659 -1.646873 1.110132 10 6 0 -0.561476 -0.452220 1.706362 11 1 0 0.915129 -2.419388 -0.639331 12 1 0 -0.488669 -2.605263 1.443182 13 1 0 -1.287673 -0.505212 2.520122 14 6 0 2.776815 -0.468157 -0.766878 15 1 0 3.158028 -1.394435 -1.172886 16 1 0 3.465789 0.357645 -0.877644 17 6 0 1.620525 2.105964 0.194114 18 1 0 1.236436 3.025459 0.608663 19 1 0 2.529410 2.247014 -0.370787 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5738067 0.9425214 0.8534566 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 347.8067871494 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 2 away from rest of molecule opt TS 1-2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 -0.008483 0.001079 -0.003297 Ang= -1.05 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) = 0.650521612550E-02 A.U. after 16 cycles NFock= 15 Conv=0.37D-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 16 -0.000294482 -0.000145569 -0.000117149 2 8 -0.000000272 0.000152606 -0.000182656 3 8 0.000344585 -0.000557492 -0.000468823 4 6 -0.000176894 -0.000201937 0.000036972 5 6 0.000107444 0.000076606 0.000239232 6 1 -0.000022423 0.000027378 0.000026942 7 6 0.000405926 -0.000126966 0.000107104 8 6 0.000281496 0.000650074 -0.000135886 9 6 -0.000095565 -0.000791742 0.000363317 10 6 0.000102047 0.000629721 0.000695241 11 1 -0.000243479 0.000249527 -0.000123383 12 1 -0.000169115 -0.000030651 -0.000068815 13 1 -0.000178210 -0.000016887 -0.000073395 14 6 -0.000233067 0.000172425 -0.000381516 15 1 0.000027313 0.000003815 0.000003432 16 1 -0.000016404 0.000005479 0.000002113 17 6 0.000172256 -0.000067895 0.000046749 18 1 0.000012654 -0.000017017 -0.000003841 19 1 -0.000023811 -0.000011476 0.000034364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000791742 RMS 0.000259102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000704020 RMS 0.000167706 Search for a saddle point. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02159 0.00323 0.00697 0.00948 0.01104 Eigenvalues --- 0.01573 0.01628 0.01776 0.01889 0.01936 Eigenvalues --- 0.02110 0.02232 0.02394 0.02670 0.03869 Eigenvalues --- 0.04104 0.04401 0.04453 0.05097 0.05904 Eigenvalues --- 0.06530 0.07507 0.08531 0.08591 0.09851 Eigenvalues --- 0.10389 0.10709 0.10724 0.10835 0.12707 Eigenvalues --- 0.14534 0.15144 0.17334 0.25869 0.26010 Eigenvalues --- 0.26743 0.26848 0.26934 0.27594 0.27935 Eigenvalues --- 0.28043 0.33429 0.35443 0.37324 0.39525 Eigenvalues --- 0.45412 0.50998 0.56773 0.63085 0.75394 Eigenvalues --- 0.76340 Eigenvectors required to have negative eigenvalues: R4 R3 D30 D27 D44 1 -0.71463 -0.34586 -0.22031 -0.21532 0.17632 D45 D38 D39 D15 D14 1 0.16144 -0.13659 -0.12265 0.11482 0.10950 RFO step: Lambda0=1.924134263D-06 Lambda=-9.53360021D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01538640 RMS(Int)= 0.00012978 Iteration 2 RMS(Cart)= 0.00016035 RMS(Int)= 0.00002044 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70258 -0.00006 0.00000 -0.00148 -0.00148 2.70110 R2 2.77923 0.00022 0.00000 -0.00009 -0.00012 2.77911 R3 4.34448 0.00058 0.00000 0.01938 0.01936 4.36384 R4 3.68756 -0.00024 0.00000 -0.04733 -0.04733 3.64023 R5 2.81252 -0.00030 0.00000 0.00013 0.00015 2.81268 R6 2.79380 -0.00015 0.00000 -0.00137 -0.00136 2.79244 R7 2.53474 -0.00003 0.00000 0.00003 0.00003 2.53477 R8 2.81302 -0.00005 0.00000 0.00088 0.00090 2.81392 R9 2.53165 -0.00003 0.00000 -0.00014 -0.00014 2.53151 R10 2.06293 0.00004 0.00000 -0.00028 -0.00028 2.06266 R11 2.62346 -0.00004 0.00000 -0.00085 -0.00085 2.62262 R12 2.62195 0.00070 0.00000 0.00198 0.00199 2.62394 R13 2.06245 -0.00016 0.00000 -0.00049 -0.00049 2.06196 R14 2.66793 0.00050 0.00000 0.00078 0.00080 2.66873 R15 2.05141 0.00006 0.00000 -0.00045 -0.00045 2.05096 R16 2.06350 0.00006 0.00000 -0.00004 -0.00004 2.06347 R17 2.04244 0.00001 0.00000 0.00003 0.00003 2.04247 R18 2.04309 -0.00001 0.00000 0.00002 0.00002 2.04311 R19 2.03954 -0.00002 0.00000 0.00000 0.00000 2.03954 R20 2.03975 -0.00004 0.00000 -0.00024 -0.00024 2.03951 A1 2.24169 0.00012 0.00000 0.00612 0.00613 2.24782 A2 1.80422 0.00011 0.00000 0.00072 0.00074 1.80495 A3 1.68017 0.00005 0.00000 0.00387 0.00374 1.68391 A4 2.08537 -0.00018 0.00000 -0.00180 -0.00189 2.08347 A5 2.00967 0.00016 0.00000 -0.00063 -0.00063 2.00904 A6 2.15262 -0.00022 0.00000 -0.00071 -0.00071 2.15191 A7 2.12089 0.00005 0.00000 0.00134 0.00134 2.12223 A8 2.01239 -0.00006 0.00000 -0.00094 -0.00094 2.01146 A9 2.16515 -0.00010 0.00000 -0.00001 -0.00004 2.16512 A10 2.10507 0.00016 0.00000 0.00126 0.00124 2.10631 A11 1.58372 -0.00023 0.00000 -0.00906 -0.00906 1.57466 A12 1.82331 0.00008 0.00000 0.00412 0.00411 1.82742 A13 1.62431 0.00016 0.00000 -0.00046 -0.00045 1.62386 A14 2.03274 -0.00003 0.00000 0.00123 0.00125 2.03399 A15 2.10003 0.00019 0.00000 0.00129 0.00126 2.10129 A16 2.09255 -0.00015 0.00000 -0.00058 -0.00058 2.09197 A17 1.59149 -0.00004 0.00000 0.00768 0.00766 1.59915 A18 1.69543 0.00031 0.00000 0.00970 0.00970 1.70513 A19 1.67309 -0.00039 0.00000 -0.01744 -0.01744 1.65565 A20 2.08095 0.00012 0.00000 0.00082 0.00077 2.08173 A21 2.04781 -0.00006 0.00000 -0.00046 -0.00044 2.04737 A22 2.11849 -0.00002 0.00000 -0.00032 -0.00030 2.11819 A23 2.06168 -0.00027 0.00000 -0.00236 -0.00235 2.05933 A24 2.11464 0.00014 0.00000 0.00036 0.00035 2.11499 A25 2.09663 0.00011 0.00000 0.00100 0.00099 2.09761 A26 2.09242 -0.00014 0.00000 -0.00053 -0.00052 2.09190 A27 2.10058 0.00007 0.00000 0.00025 0.00025 2.10083 A28 2.08264 0.00006 0.00000 -0.00024 -0.00025 2.08240 A29 2.15445 0.00004 0.00000 0.00025 0.00025 2.15470 A30 2.15584 -0.00004 0.00000 -0.00033 -0.00033 2.15551 A31 1.97289 -0.00001 0.00000 0.00007 0.00007 1.97296 A32 2.15427 0.00000 0.00000 -0.00033 -0.00033 2.15394 A33 2.15814 0.00000 0.00000 0.00017 0.00017 2.15830 A34 1.97072 0.00000 0.00000 0.00015 0.00015 1.97087 D1 -1.83310 -0.00028 0.00000 -0.02709 -0.02708 -1.86018 D2 0.13209 -0.00003 0.00000 -0.01986 -0.01987 0.11222 D3 -2.96537 0.00016 0.00000 0.02457 0.02456 -2.94081 D4 -0.91246 0.00007 0.00000 0.02376 0.02376 -0.88870 D5 1.21609 -0.00001 0.00000 0.02392 0.02392 1.24002 D6 1.01420 -0.00002 0.00000 0.01602 0.01601 1.03022 D7 3.06712 -0.00011 0.00000 0.01522 0.01521 3.08233 D8 -1.08752 -0.00020 0.00000 0.01538 0.01538 -1.07214 D9 -1.20762 -0.00004 0.00000 0.01638 0.01635 -1.19127 D10 0.88082 0.00010 0.00000 0.01933 0.01939 0.90021 D11 3.02254 0.00006 0.00000 0.01722 0.01722 3.03976 D12 0.12363 -0.00007 0.00000 -0.00888 -0.00887 0.11477 D13 -2.98171 -0.00017 0.00000 -0.01870 -0.01868 -3.00038 D14 -3.01720 -0.00003 0.00000 -0.00525 -0.00525 -3.02245 D15 0.16064 -0.00014 0.00000 -0.01507 -0.01506 0.14558 D16 -1.26600 0.00008 0.00000 0.01480 0.01480 -1.25119 D17 -3.12637 0.00012 0.00000 0.01470 0.01470 -3.11167 D18 0.37439 0.00014 0.00000 0.00901 0.00902 0.38340 D19 1.87486 0.00005 0.00000 0.01124 0.01125 1.88610 D20 0.01449 0.00008 0.00000 0.01114 0.01115 0.02563 D21 -2.76795 0.00011 0.00000 0.00546 0.00546 -2.76248 D22 -3.12890 -0.00001 0.00000 -0.00131 -0.00131 -3.13021 D23 0.00034 -0.00003 0.00000 -0.00307 -0.00307 -0.00273 D24 0.01349 0.00002 0.00000 0.00254 0.00254 0.01603 D25 -3.14045 0.00000 0.00000 0.00078 0.00078 -3.13967 D26 1.15484 0.00037 0.00000 0.01683 0.01685 1.17169 D27 -0.57063 0.00003 0.00000 0.00120 0.00120 -0.56943 D28 2.85164 -0.00010 0.00000 0.00112 0.00113 2.85276 D29 -2.02165 0.00046 0.00000 0.02625 0.02627 -1.99538 D30 2.53606 0.00012 0.00000 0.01062 0.01062 2.54668 D31 -0.32486 -0.00001 0.00000 0.01055 0.01055 -0.31430 D32 -3.13812 0.00004 0.00000 0.00321 0.00321 -3.13491 D33 0.00546 0.00005 0.00000 0.00508 0.00508 0.01054 D34 0.04155 -0.00006 0.00000 -0.00706 -0.00706 0.03449 D35 -3.09805 -0.00006 0.00000 -0.00519 -0.00520 -3.10325 D36 1.15427 -0.00017 0.00000 -0.01119 -0.01119 1.14308 D37 -1.85481 -0.00005 0.00000 -0.00669 -0.00669 -1.86149 D38 -0.46286 -0.00001 0.00000 -0.00051 -0.00050 -0.46336 D39 2.81125 0.00011 0.00000 0.00400 0.00400 2.81525 D40 3.05015 -0.00001 0.00000 -0.00677 -0.00676 3.04339 D41 0.04107 0.00011 0.00000 -0.00226 -0.00226 0.03882 D42 -1.14913 -0.00016 0.00000 -0.00731 -0.00732 -1.15645 D43 1.83941 -0.00024 0.00000 -0.01463 -0.01464 1.82477 D44 0.51581 -0.00001 0.00000 0.00732 0.00732 0.52313 D45 -2.77884 -0.00009 0.00000 -0.00001 0.00000 -2.77884 D46 -2.91818 0.00011 0.00000 0.00738 0.00738 -2.91080 D47 0.07036 0.00003 0.00000 0.00006 0.00006 0.07042 D48 0.00612 -0.00001 0.00000 -0.00782 -0.00782 -0.00170 D49 3.01656 -0.00012 0.00000 -0.01224 -0.01223 3.00432 D50 -2.98406 0.00006 0.00000 -0.00052 -0.00052 -2.98458 D51 0.02638 -0.00005 0.00000 -0.00494 -0.00493 0.02145 Item Value Threshold Converged? Maximum Force 0.000704 0.000450 NO RMS Force 0.000168 0.000300 YES Maximum Displacement 0.069142 0.001800 NO RMS Displacement 0.015438 0.001200 NO Predicted change in Energy=-4.725953D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.431426 0.339974 -0.728586 2 8 0 -2.791657 0.309881 -0.290478 3 8 0 -0.606916 -0.760464 -1.250132 4 6 0 0.979235 0.927601 0.448679 5 6 0 1.580681 -0.255215 -0.225528 6 1 0 -0.721947 1.505975 1.708748 7 6 0 -0.245009 0.649822 1.228200 8 6 0 0.780642 -1.508374 -0.142864 9 6 0 0.008731 -1.747883 0.986207 10 6 0 -0.512927 -0.634461 1.680870 11 1 0 1.032557 -2.309893 -0.839063 12 1 0 -0.312938 -2.751779 1.244360 13 1 0 -1.226120 -0.796434 2.491704 14 6 0 2.768110 -0.241929 -0.845537 15 1 0 3.193164 -1.105405 -1.337402 16 1 0 3.401716 0.632254 -0.902725 17 6 0 1.492437 2.163924 0.363079 18 1 0 1.063683 3.021053 0.859408 19 1 0 2.382687 2.404597 -0.197577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.429361 0.000000 3 O 1.470643 2.615276 0.000000 4 C 2.746369 3.891987 2.872525 0.000000 5 C 3.111287 4.409183 2.467929 1.488404 0.000000 6 H 2.793478 3.116288 3.728935 2.194610 3.485013 7 C 2.309242 2.984520 2.874372 1.477697 2.503111 8 C 2.941548 4.011130 1.926326 2.514624 1.489061 9 C 3.061651 3.702228 2.520958 2.896382 2.483422 10 C 2.756563 3.157626 2.935215 2.486942 2.856812 11 H 3.620111 4.667844 2.292941 3.484607 2.213270 12 H 3.834379 4.227710 3.205347 3.980032 3.461098 13 H 3.421087 3.378664 3.792894 3.465521 3.943907 14 C 4.241272 5.614587 3.438513 2.498573 1.339617 15 H 4.883298 6.238362 3.816701 3.496381 2.135225 16 H 4.845101 6.231904 4.257873 2.789612 2.135969 17 C 3.614900 4.713605 3.944842 1.341342 2.491280 18 H 3.991926 4.851426 4.641221 2.135034 3.489743 19 H 4.369450 5.583037 4.479197 2.137485 2.778235 6 7 8 9 10 6 H 0.000000 7 C 1.091510 0.000000 8 C 3.843507 2.754921 0.000000 9 C 3.412264 2.423207 1.388529 0.000000 10 C 2.150798 1.387830 2.400636 1.412230 0.000000 11 H 4.912278 3.829577 1.091140 2.166953 3.397890 12 H 4.302490 3.402318 2.160177 1.085321 2.171077 13 H 2.483606 2.156543 3.387462 2.167172 1.091939 14 C 4.664765 3.764902 2.459199 3.638317 4.159569 15 H 5.605928 4.635102 2.722051 3.994064 4.802798 16 H 4.958606 4.223713 3.468386 4.554718 4.858390 17 C 2.673428 2.461637 3.774705 4.229882 3.686328 18 H 2.491047 2.733390 4.647620 4.885872 4.064884 19 H 3.752379 3.466535 4.228579 4.927484 4.598806 11 12 13 14 15 11 H 0.000000 12 H 2.519180 0.000000 13 H 4.299556 2.492618 0.000000 14 C 2.699751 4.489974 5.234360 0.000000 15 H 2.523361 4.654975 5.855560 1.080830 0.000000 16 H 3.777988 5.464458 5.914403 1.081168 1.803302 17 C 4.655284 5.310383 4.548111 2.979299 4.058647 18 H 5.595065 5.947173 4.741392 4.056964 5.136956 19 H 4.945782 5.994480 5.522890 2.751818 3.778384 16 17 18 19 16 H 0.000000 17 C 2.755651 0.000000 18 H 3.778606 1.079279 0.000000 19 H 2.162603 1.079260 1.799168 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 16 0 -1.397747 0.382504 -0.775530 2 8 0 -2.759603 0.483112 -0.353276 3 8 0 -0.645993 -0.813396 -1.184772 4 6 0 1.039677 0.913750 0.373074 5 6 0 1.564276 -0.363130 -0.183450 6 1 0 -0.626468 1.716767 1.554361 7 6 0 -0.205296 0.790444 1.159476 8 6 0 0.681175 -1.547499 0.002851 9 6 0 -0.112086 -1.630887 1.139422 10 6 0 -0.561879 -0.426390 1.723601 11 1 0 0.882853 -2.424299 -0.614510 12 1 0 -0.502214 -2.583348 1.483718 13 1 0 -1.289366 -0.465749 2.536955 14 6 0 2.753719 -0.485584 -0.787439 15 1 0 3.122703 -1.416768 -1.193567 16 1 0 3.445091 0.335635 -0.915994 17 6 0 1.635481 2.100194 0.181848 18 1 0 1.262350 3.025726 0.592952 19 1 0 2.543369 2.228856 -0.387351 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5626732 0.9459543 0.8588151 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 347.9186718093 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 2 away from rest of molecule opt TS 1-2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.006345 -0.000112 0.003145 Ang= 0.81 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) = 0.647311409034E-02 A.U. after 15 cycles NFock= 14 Conv=0.96D-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 16 -0.001232006 0.001720372 0.000925901 2 8 0.000021788 -0.000072345 0.000079906 3 8 0.001193013 -0.001297675 -0.000524767 4 6 -0.000070838 -0.000214059 -0.000060313 5 6 0.000513269 0.000324632 0.000185345 6 1 0.000058844 0.000063408 -0.000035357 7 6 -0.000180461 0.000424227 -0.001047437 8 6 0.000068044 0.000486634 -0.001562983 9 6 -0.001277535 0.000277819 0.001761997 10 6 0.000244233 -0.001299840 -0.000091552 11 1 0.000519785 -0.000413697 0.000147601 12 1 0.000056348 0.000008209 0.000067368 13 1 0.000049989 -0.000016060 0.000053235 14 6 -0.000138270 0.000022187 -0.000109553 15 1 0.000009200 -0.000002351 0.000016663 16 1 0.000002711 0.000019446 -0.000025739 17 6 0.000164932 -0.000033285 0.000222415 18 1 0.000001127 -0.000011108 -0.000009296 19 1 -0.000004171 0.000013487 0.000006567 ------------------------------------------------------------------- Cartesian Forces: Max 0.001761997 RMS 0.000597498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001868170 RMS 0.000293923 Search for a saddle point. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02227 0.00271 0.00621 0.00940 0.01090 Eigenvalues --- 0.01621 0.01664 0.01787 0.01893 0.01936 Eigenvalues --- 0.02114 0.02254 0.02426 0.02932 0.03870 Eigenvalues --- 0.04173 0.04401 0.04454 0.05113 0.05903 Eigenvalues --- 0.06536 0.07508 0.08531 0.08591 0.09839 Eigenvalues --- 0.10390 0.10708 0.10723 0.10835 0.12696 Eigenvalues --- 0.14545 0.15142 0.17338 0.25871 0.26014 Eigenvalues --- 0.26743 0.26848 0.26934 0.27593 0.27935 Eigenvalues --- 0.28043 0.33426 0.35445 0.37372 0.39540 Eigenvalues --- 0.45420 0.50999 0.56767 0.63070 0.75396 Eigenvalues --- 0.76340 Eigenvectors required to have negative eigenvalues: R4 R3 D27 D30 D44 1 -0.77113 -0.30873 -0.20186 -0.18865 0.18203 D45 D38 D39 A17 R2 1 0.16109 -0.12636 -0.11268 0.10120 0.09845 RFO step: Lambda0=1.609064374D-05 Lambda=-5.81925982D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01356318 RMS(Int)= 0.00005151 Iteration 2 RMS(Cart)= 0.00008417 RMS(Int)= 0.00000914 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000914 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70110 0.00001 0.00000 -0.00010 -0.00010 2.70100 R2 2.77911 0.00187 0.00000 0.00203 0.00203 2.78115 R3 4.36384 -0.00037 0.00000 0.00225 0.00226 4.36609 R4 3.64023 -0.00004 0.00000 0.01731 0.01731 3.65753 R5 2.81268 -0.00008 0.00000 -0.00076 -0.00076 2.81191 R6 2.79244 0.00006 0.00000 -0.00057 -0.00057 2.79187 R7 2.53477 0.00002 0.00000 0.00013 0.00013 2.53490 R8 2.81392 0.00033 0.00000 -0.00023 -0.00023 2.81369 R9 2.53151 -0.00006 0.00000 0.00015 0.00015 2.53166 R10 2.06266 0.00001 0.00000 0.00017 0.00017 2.06282 R11 2.62262 0.00082 0.00000 -0.00017 -0.00017 2.62245 R12 2.62394 0.00160 0.00000 0.00039 0.00039 2.62433 R13 2.06196 0.00033 0.00000 0.00094 0.00094 2.06289 R14 2.66873 -0.00087 0.00000 -0.00079 -0.00079 2.66794 R15 2.05096 -0.00001 0.00000 -0.00003 -0.00003 2.05093 R16 2.06347 0.00001 0.00000 0.00021 0.00021 2.06367 R17 2.04247 0.00000 0.00000 0.00000 0.00000 2.04247 R18 2.04311 0.00002 0.00000 0.00006 0.00006 2.04317 R19 2.03954 -0.00001 0.00000 -0.00002 -0.00002 2.03952 R20 2.03951 0.00000 0.00000 -0.00005 -0.00005 2.03945 A1 2.24782 0.00009 0.00000 -0.00090 -0.00091 2.24691 A2 1.80495 0.00002 0.00000 -0.00157 -0.00157 1.80338 A3 1.68391 -0.00028 0.00000 -0.00420 -0.00421 1.67969 A4 2.08347 -0.00007 0.00000 0.00329 0.00327 2.08675 A5 2.00904 0.00019 0.00000 0.00085 0.00081 2.00984 A6 2.15191 -0.00008 0.00000 0.00004 0.00005 2.15196 A7 2.12223 -0.00011 0.00000 -0.00086 -0.00085 2.12138 A8 2.01146 -0.00010 0.00000 0.00048 0.00043 2.01189 A9 2.16512 0.00005 0.00000 -0.00013 -0.00011 2.16501 A10 2.10631 0.00005 0.00000 -0.00026 -0.00024 2.10606 A11 1.57466 0.00026 0.00000 0.00566 0.00566 1.58032 A12 1.82742 -0.00025 0.00000 -0.00536 -0.00536 1.82207 A13 1.62386 0.00020 0.00000 0.00249 0.00249 1.62635 A14 2.03399 -0.00002 0.00000 -0.00006 -0.00005 2.03394 A15 2.10129 -0.00005 0.00000 -0.00116 -0.00118 2.10011 A16 2.09197 -0.00001 0.00000 0.00019 0.00020 2.09217 A17 1.59915 0.00008 0.00000 -0.00370 -0.00370 1.59545 A18 1.70513 -0.00005 0.00000 -0.00423 -0.00422 1.70091 A19 1.65565 0.00021 0.00000 0.01294 0.01295 1.66859 A20 2.08173 -0.00011 0.00000 0.00228 0.00225 2.08398 A21 2.04737 0.00002 0.00000 -0.00194 -0.00193 2.04544 A22 2.11819 0.00002 0.00000 -0.00177 -0.00177 2.11642 A23 2.05933 -0.00012 0.00000 -0.00011 -0.00011 2.05922 A24 2.11499 0.00009 0.00000 -0.00010 -0.00010 2.11489 A25 2.09761 0.00004 0.00000 0.00027 0.00027 2.09789 A26 2.09190 0.00012 0.00000 0.00025 0.00024 2.09215 A27 2.10083 -0.00004 0.00000 -0.00011 -0.00011 2.10072 A28 2.08240 -0.00006 0.00000 0.00007 0.00007 2.08247 A29 2.15470 0.00000 0.00000 0.00000 0.00000 2.15470 A30 2.15551 0.00001 0.00000 0.00005 0.00005 2.15556 A31 1.97296 0.00000 0.00000 -0.00005 -0.00005 1.97292 A32 2.15394 -0.00001 0.00000 -0.00013 -0.00013 2.15381 A33 2.15830 0.00002 0.00000 0.00025 0.00025 2.15855 A34 1.97087 -0.00001 0.00000 -0.00012 -0.00012 1.97075 D1 -1.86018 0.00015 0.00000 -0.00114 -0.00114 -1.86132 D2 0.11222 -0.00003 0.00000 -0.00757 -0.00756 0.10466 D3 -2.94081 -0.00009 0.00000 0.00031 0.00032 -2.94049 D4 -0.88870 -0.00007 0.00000 0.00118 0.00118 -0.88752 D5 1.24002 -0.00007 0.00000 0.00102 0.00102 1.24104 D6 1.03022 -0.00009 0.00000 0.00368 0.00367 1.03389 D7 3.08233 -0.00007 0.00000 0.00454 0.00453 3.08687 D8 -1.07214 -0.00006 0.00000 0.00438 0.00437 -1.06776 D9 -1.19127 0.00007 0.00000 0.00559 0.00560 -1.18566 D10 0.90021 -0.00002 0.00000 0.00680 0.00681 0.90701 D11 3.03976 0.00003 0.00000 0.00696 0.00697 3.04673 D12 0.11477 -0.00006 0.00000 -0.01839 -0.01839 0.09638 D13 -3.00038 -0.00004 0.00000 -0.02243 -0.02243 -3.02281 D14 -3.02245 -0.00016 0.00000 -0.02396 -0.02396 -3.04640 D15 0.14558 -0.00014 0.00000 -0.02799 -0.02799 0.11759 D16 -1.25119 -0.00023 0.00000 0.00644 0.00645 -1.24474 D17 -3.11167 -0.00008 0.00000 0.00954 0.00954 -3.10213 D18 0.38340 0.00016 0.00000 0.01261 0.01261 0.39601 D19 1.88610 -0.00013 0.00000 0.01191 0.01191 1.89802 D20 0.02563 0.00002 0.00000 0.01500 0.01500 0.04063 D21 -2.76248 0.00026 0.00000 0.01807 0.01807 -2.74441 D22 -3.13021 0.00005 0.00000 0.00138 0.00137 -3.12884 D23 -0.00273 0.00006 0.00000 0.00172 0.00172 -0.00100 D24 0.01603 -0.00006 0.00000 -0.00454 -0.00454 0.01149 D25 -3.13967 -0.00006 0.00000 -0.00420 -0.00419 3.13932 D26 1.17169 -0.00001 0.00000 0.00755 0.00754 1.17923 D27 -0.56943 0.00001 0.00000 0.01427 0.01427 -0.55517 D28 2.85276 0.00027 0.00000 0.02006 0.02005 2.87281 D29 -1.99538 -0.00003 0.00000 0.01144 0.01144 -1.98394 D30 2.54668 -0.00001 0.00000 0.01816 0.01816 2.56485 D31 -0.31430 0.00025 0.00000 0.02395 0.02394 -0.29036 D32 -3.13491 -0.00003 0.00000 0.00072 0.00072 -3.13419 D33 0.01054 -0.00003 0.00000 0.00080 0.00080 0.01134 D34 0.03449 0.00000 0.00000 -0.00353 -0.00353 0.03096 D35 -3.10325 -0.00001 0.00000 -0.00345 -0.00345 -3.10670 D36 1.14308 0.00031 0.00000 0.00701 0.00701 1.15009 D37 -1.86149 0.00020 0.00000 0.00520 0.00520 -1.85629 D38 -0.46336 -0.00012 0.00000 -0.00095 -0.00094 -0.46430 D39 2.81525 -0.00022 0.00000 -0.00275 -0.00275 2.81250 D40 3.04339 0.00014 0.00000 0.00229 0.00229 3.04568 D41 0.03882 0.00003 0.00000 0.00048 0.00049 0.03930 D42 -1.15645 -0.00001 0.00000 0.00373 0.00374 -1.15270 D43 1.82477 0.00009 0.00000 0.00419 0.00419 1.82897 D44 0.52313 0.00004 0.00000 -0.00257 -0.00258 0.52055 D45 -2.77884 0.00013 0.00000 -0.00212 -0.00212 -2.78097 D46 -2.91080 -0.00024 0.00000 -0.00859 -0.00859 -2.91939 D47 0.07042 -0.00014 0.00000 -0.00814 -0.00814 0.06228 D48 -0.00170 0.00002 0.00000 -0.00380 -0.00379 -0.00549 D49 3.00432 0.00013 0.00000 -0.00202 -0.00202 3.00230 D50 -2.98458 -0.00008 0.00000 -0.00421 -0.00421 -2.98878 D51 0.02145 0.00002 0.00000 -0.00244 -0.00243 0.01901 Item Value Threshold Converged? Maximum Force 0.001868 0.000450 NO RMS Force 0.000294 0.000300 YES Maximum Displacement 0.049359 0.001800 NO RMS Displacement 0.013563 0.001200 NO Predicted change in Energy=-2.120409D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.434836 0.338616 -0.737936 2 8 0 -2.794998 0.312125 -0.299545 3 8 0 -0.610181 -0.768112 -1.248870 4 6 0 0.979682 0.926569 0.449599 5 6 0 1.580079 -0.255007 -0.226820 6 1 0 -0.730729 1.508855 1.694886 7 6 0 -0.249991 0.651119 1.220788 8 6 0 0.786710 -1.511574 -0.134396 9 6 0 0.011312 -1.746933 0.993412 10 6 0 -0.517694 -0.631414 1.678239 11 1 0 1.050613 -2.319719 -0.819176 12 1 0 -0.306579 -2.750555 1.257185 13 1 0 -1.234887 -0.790807 2.486200 14 6 0 2.759955 -0.236902 -0.861134 15 1 0 3.184157 -1.099562 -1.355162 16 1 0 3.387755 0.640750 -0.928844 17 6 0 1.501791 2.160135 0.378230 18 1 0 1.074157 3.016140 0.877430 19 1 0 2.398387 2.399520 -0.172725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.429310 0.000000 3 O 1.471719 2.615636 0.000000 4 C 2.754238 3.897046 2.878264 0.000000 5 C 3.115019 4.412281 2.470851 1.487999 0.000000 6 H 2.789954 3.109843 3.723548 2.194380 3.484824 7 C 2.310436 2.983855 2.871092 1.477396 2.503156 8 C 2.953427 4.022659 1.935483 2.514524 1.488938 9 C 3.072202 3.713063 2.524317 2.895010 2.485123 10 C 2.760436 3.160381 2.931759 2.485760 2.858599 11 H 3.640165 4.688853 2.313084 3.486145 2.212296 12 H 3.846615 4.242127 3.209761 3.978430 3.462587 13 H 3.422079 3.377984 3.787020 3.464309 3.946086 14 C 4.235879 5.610198 3.433707 2.498211 1.339698 15 H 4.876927 6.233576 3.810270 3.496009 2.135297 16 H 4.835816 6.223379 4.250977 2.789376 2.136097 17 C 3.631465 4.726195 3.960116 1.341409 2.491010 18 H 4.009188 4.864908 4.656041 2.135011 3.489374 19 H 4.388666 5.598620 4.499274 2.137661 2.778322 6 7 8 9 10 6 H 0.000000 7 C 1.091599 0.000000 8 C 3.843421 2.754726 0.000000 9 C 3.412162 2.422939 1.388735 0.000000 10 C 2.150910 1.387739 2.400375 1.411814 0.000000 11 H 4.914434 3.831306 1.091635 2.166496 3.398094 12 H 4.302797 3.402339 2.160289 1.085305 2.170855 13 H 2.483706 2.156487 3.387312 2.166935 1.092050 14 C 4.665381 3.766000 2.458990 3.643429 4.164978 15 H 5.606511 4.636138 2.721722 4.000229 4.808782 16 H 4.959786 4.225426 3.468297 4.560314 4.864959 17 C 2.672432 2.460848 3.775656 4.226720 3.682539 18 H 2.489529 2.732140 4.648292 4.881594 4.059550 19 H 3.751349 3.465932 4.230323 4.924538 4.595233 11 12 13 14 15 11 H 0.000000 12 H 2.517710 0.000000 13 H 4.299604 2.492558 0.000000 14 C 2.694761 4.495482 5.241204 0.000000 15 H 2.515566 4.662121 5.863390 1.080830 0.000000 16 H 3.773412 5.470629 5.922897 1.081199 1.803299 17 C 4.659017 5.306378 4.543237 2.977380 4.057170 18 H 5.599145 5.941836 4.734202 4.055466 5.135716 19 H 4.950315 5.990389 5.518038 2.748702 3.776132 16 17 18 19 16 H 0.000000 17 C 2.752061 0.000000 18 H 3.775956 1.079266 0.000000 19 H 2.154957 1.079231 1.799064 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 16 0 -1.401683 0.379979 -0.780507 2 8 0 -2.762037 0.486916 -0.355150 3 8 0 -0.652481 -0.823249 -1.176609 4 6 0 1.043038 0.913587 0.370331 5 6 0 1.563995 -0.364531 -0.185691 6 1 0 -0.628164 1.725216 1.538081 7 6 0 -0.205258 0.795974 1.151754 8 6 0 0.686598 -1.550319 0.016845 9 6 0 -0.107015 -1.624971 1.154031 10 6 0 -0.561274 -0.416481 1.725361 11 1 0 0.897295 -2.435637 -0.586051 12 1 0 -0.493427 -2.575365 1.508043 13 1 0 -1.290512 -0.449901 2.537560 14 6 0 2.744606 -0.486196 -0.807097 15 1 0 3.110842 -1.418404 -1.213364 16 1 0 3.430935 0.336753 -0.950967 17 6 0 1.648166 2.096817 0.188219 18 1 0 1.278034 3.023136 0.600228 19 1 0 2.560925 2.221931 -0.373882 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5594018 0.9434197 0.8578046 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 347.7740712377 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 2 away from rest of molecule opt TS 1-2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001996 -0.000871 0.000464 Ang= 0.26 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) = 0.645451377517E-02 A.U. after 15 cycles NFock= 14 Conv=0.19D-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 16 0.000208462 -0.000027041 0.000737027 2 8 -0.000066867 -0.000034710 0.000008137 3 8 0.000364572 -0.000160901 -0.000430075 4 6 0.000063250 -0.000010858 -0.000025750 5 6 -0.000025793 0.000088177 -0.000127774 6 1 0.000064034 0.000044193 -0.000001155 7 6 -0.000309805 0.000356697 -0.000520718 8 6 0.000411521 0.000028994 -0.000206436 9 6 -0.000520477 0.000026847 0.000356328 10 6 -0.000116120 -0.000341709 0.000230613 11 1 -0.000150946 0.000043807 -0.000061763 12 1 0.000005701 -0.000015003 0.000021971 13 1 0.000025974 -0.000007017 0.000007126 14 6 -0.000007822 -0.000019594 -0.000080120 15 1 0.000003368 0.000003645 -0.000002137 16 1 0.000001726 0.000003532 -0.000013489 17 6 0.000049899 0.000011211 0.000122621 18 1 -0.000006948 0.000003645 -0.000009123 19 1 0.000006271 0.000006083 -0.000005282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000737027 RMS 0.000201604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000578850 RMS 0.000106533 Search for a saddle point. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02228 0.00073 0.00620 0.00931 0.01093 Eigenvalues --- 0.01640 0.01652 0.01789 0.01915 0.01941 Eigenvalues --- 0.02127 0.02259 0.02430 0.03015 0.03883 Eigenvalues --- 0.04229 0.04405 0.04457 0.05124 0.05942 Eigenvalues --- 0.06622 0.07504 0.08531 0.08591 0.09844 Eigenvalues --- 0.10395 0.10708 0.10723 0.10835 0.12711 Eigenvalues --- 0.14577 0.15145 0.17338 0.25874 0.26017 Eigenvalues --- 0.26745 0.26848 0.26935 0.27594 0.27936 Eigenvalues --- 0.28043 0.33429 0.35467 0.37409 0.39584 Eigenvalues --- 0.45432 0.50999 0.56778 0.63027 0.75400 Eigenvalues --- 0.76340 Eigenvectors required to have negative eigenvalues: R4 R3 D44 D27 D30 1 -0.77518 -0.30838 0.18670 -0.18602 -0.16502 D45 D38 D18 D39 R2 1 0.16164 -0.13429 0.12175 -0.12029 0.10200 RFO step: Lambda0=3.203535502D-06 Lambda=-6.57833347D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04794705 RMS(Int)= 0.00052963 Iteration 2 RMS(Cart)= 0.00089988 RMS(Int)= 0.00012968 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00012968 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70100 0.00007 0.00000 0.00076 0.00076 2.70176 R2 2.78115 0.00024 0.00000 -0.00117 -0.00117 2.77997 R3 4.36609 -0.00046 0.00000 -0.01139 -0.01139 4.35471 R4 3.65753 -0.00016 0.00000 -0.00714 -0.00715 3.65038 R5 2.81191 0.00009 0.00000 0.00012 0.00011 2.81202 R6 2.79187 0.00011 0.00000 0.00130 0.00128 2.79316 R7 2.53490 0.00003 0.00000 -0.00017 -0.00017 2.53472 R8 2.81369 0.00009 0.00000 -0.00048 -0.00048 2.81321 R9 2.53166 0.00004 0.00000 0.00060 0.00060 2.53226 R10 2.06282 0.00001 0.00000 0.00003 0.00003 2.06286 R11 2.62245 0.00037 0.00000 0.00095 0.00097 2.62342 R12 2.62433 0.00058 0.00000 0.00092 0.00091 2.62524 R13 2.06289 -0.00003 0.00000 0.00002 0.00002 2.06291 R14 2.66794 -0.00006 0.00000 0.00055 0.00056 2.66850 R15 2.05093 0.00002 0.00000 0.00022 0.00022 2.05115 R16 2.06367 -0.00001 0.00000 -0.00038 -0.00038 2.06330 R17 2.04247 0.00000 0.00000 0.00005 0.00005 2.04252 R18 2.04317 0.00000 0.00000 -0.00008 -0.00008 2.04309 R19 2.03952 0.00000 0.00000 0.00014 0.00014 2.03965 R20 2.03945 0.00001 0.00000 0.00019 0.00019 2.03964 A1 2.24691 -0.00001 0.00000 -0.00016 -0.00010 2.24682 A2 1.80338 -0.00005 0.00000 0.00088 0.00087 1.80425 A3 1.67969 0.00028 0.00000 0.01464 0.01459 1.69428 A4 2.08675 -0.00027 0.00000 -0.01474 -0.01475 2.07200 A5 2.00984 0.00003 0.00000 0.00182 0.00119 2.01103 A6 2.15196 0.00003 0.00000 0.00125 0.00155 2.15351 A7 2.12138 -0.00006 0.00000 -0.00308 -0.00278 2.11860 A8 2.01189 0.00000 0.00000 0.00194 0.00131 2.01320 A9 2.16501 0.00004 0.00000 -0.00076 -0.00048 2.16453 A10 2.10606 -0.00004 0.00000 -0.00091 -0.00064 2.10543 A11 1.58032 -0.00002 0.00000 0.01100 0.01089 1.59121 A12 1.82207 0.00009 0.00000 0.00283 0.00282 1.82488 A13 1.62635 -0.00006 0.00000 -0.00591 -0.00582 1.62053 A14 2.03394 -0.00002 0.00000 -0.00023 -0.00007 2.03387 A15 2.10011 0.00005 0.00000 -0.00423 -0.00443 2.09567 A16 2.09217 -0.00004 0.00000 0.00158 0.00159 2.09376 A17 1.59545 -0.00001 0.00000 -0.01374 -0.01384 1.58161 A18 1.70091 0.00003 0.00000 0.00481 0.00493 1.70584 A19 1.66859 -0.00011 0.00000 -0.00042 -0.00044 1.66816 A20 2.08398 0.00001 0.00000 0.00769 0.00743 2.09141 A21 2.04544 0.00001 0.00000 -0.00209 -0.00191 2.04353 A22 2.11642 0.00001 0.00000 -0.00298 -0.00294 2.11348 A23 2.05922 -0.00001 0.00000 0.00215 0.00203 2.06125 A24 2.11489 0.00002 0.00000 -0.00114 -0.00109 2.11380 A25 2.09789 0.00000 0.00000 -0.00050 -0.00044 2.09745 A26 2.09215 -0.00005 0.00000 -0.00194 -0.00204 2.09011 A27 2.10072 0.00003 0.00000 0.00092 0.00097 2.10169 A28 2.08247 0.00001 0.00000 0.00124 0.00129 2.08376 A29 2.15470 0.00000 0.00000 -0.00038 -0.00038 2.15433 A30 2.15556 0.00001 0.00000 0.00042 0.00042 2.15599 A31 1.97292 -0.00001 0.00000 -0.00005 -0.00005 1.97287 A32 2.15381 0.00000 0.00000 -0.00014 -0.00014 2.15367 A33 2.15855 0.00000 0.00000 0.00017 0.00017 2.15872 A34 1.97075 0.00000 0.00000 -0.00002 -0.00002 1.97073 D1 -1.86132 -0.00008 0.00000 -0.01393 -0.01396 -1.87528 D2 0.10466 0.00010 0.00000 0.00059 0.00063 0.10528 D3 -2.94049 -0.00002 0.00000 -0.00005 -0.00022 -2.94071 D4 -0.88752 -0.00003 0.00000 0.00336 0.00340 -0.88412 D5 1.24104 -0.00007 0.00000 0.00368 0.00374 1.24478 D6 1.03389 -0.00011 0.00000 -0.00634 -0.00669 1.02720 D7 3.08687 -0.00012 0.00000 -0.00292 -0.00307 3.08379 D8 -1.06776 -0.00016 0.00000 -0.00261 -0.00273 -1.07049 D9 -1.18566 -0.00008 0.00000 -0.00690 -0.00655 -1.19221 D10 0.90701 -0.00008 0.00000 -0.00088 -0.00081 0.90620 D11 3.04673 -0.00008 0.00000 -0.00307 -0.00295 3.04379 D12 0.09638 -0.00003 0.00000 -0.06701 -0.06701 0.02937 D13 -3.02281 -0.00003 0.00000 -0.08118 -0.08118 -3.10400 D14 -3.04640 -0.00003 0.00000 -0.07531 -0.07532 -3.12172 D15 0.11759 -0.00003 0.00000 -0.08948 -0.08950 0.02809 D16 -1.24474 0.00011 0.00000 0.04944 0.04944 -1.19531 D17 -3.10213 0.00002 0.00000 0.04053 0.04054 -3.06159 D18 0.39601 0.00003 0.00000 0.04883 0.04882 0.44483 D19 1.89802 0.00011 0.00000 0.05758 0.05757 1.95558 D20 0.04063 0.00002 0.00000 0.04866 0.04867 0.08930 D21 -2.74441 0.00003 0.00000 0.05697 0.05695 -2.68747 D22 -3.12884 -0.00001 0.00000 -0.00030 -0.00030 -3.12914 D23 -0.00100 0.00000 0.00000 -0.00003 -0.00003 -0.00103 D24 0.01149 -0.00001 0.00000 -0.00911 -0.00911 0.00238 D25 3.13932 0.00000 0.00000 -0.00884 -0.00884 3.13049 D26 1.17923 0.00010 0.00000 0.05108 0.05105 1.23029 D27 -0.55517 0.00007 0.00000 0.05252 0.05254 -0.50262 D28 2.87281 -0.00003 0.00000 0.04326 0.04324 2.91606 D29 -1.98394 0.00010 0.00000 0.06473 0.06471 -1.91923 D30 2.56485 0.00007 0.00000 0.06618 0.06620 2.63105 D31 -0.29036 -0.00003 0.00000 0.05691 0.05690 -0.23346 D32 -3.13419 0.00000 0.00000 0.00333 0.00332 -3.13087 D33 0.01134 -0.00001 0.00000 0.00221 0.00220 0.01354 D34 0.03096 0.00000 0.00000 -0.01161 -0.01160 0.01936 D35 -3.10670 -0.00001 0.00000 -0.01273 -0.01272 -3.11942 D36 1.15009 -0.00005 0.00000 0.00024 0.00023 1.15032 D37 -1.85629 -0.00005 0.00000 -0.00176 -0.00179 -1.85808 D38 -0.46430 0.00000 0.00000 -0.00872 -0.00864 -0.47294 D39 2.81250 0.00001 0.00000 -0.01071 -0.01066 2.80184 D40 3.04568 0.00001 0.00000 0.00028 0.00032 3.04600 D41 0.03930 0.00001 0.00000 -0.00172 -0.00171 0.03759 D42 -1.15270 -0.00007 0.00000 -0.00046 -0.00046 -1.15317 D43 1.82897 -0.00004 0.00000 0.00304 0.00307 1.83204 D44 0.52055 -0.00007 0.00000 -0.01220 -0.01231 0.50824 D45 -2.78097 -0.00003 0.00000 -0.00870 -0.00877 -2.78974 D46 -2.91939 0.00004 0.00000 -0.00231 -0.00235 -2.92175 D47 0.06228 0.00008 0.00000 0.00120 0.00118 0.06346 D48 -0.00549 0.00003 0.00000 -0.00866 -0.00866 -0.01416 D49 3.00230 0.00002 0.00000 -0.00671 -0.00668 2.99562 D50 -2.98878 -0.00001 0.00000 -0.01206 -0.01210 -3.00088 D51 0.01901 -0.00001 0.00000 -0.01011 -0.01012 0.00890 Item Value Threshold Converged? Maximum Force 0.000579 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.176189 0.001800 NO RMS Displacement 0.047930 0.001200 NO Predicted change in Energy=-3.326659D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.413594 0.302565 -0.761211 2 8 0 -2.781518 0.280345 -0.346043 3 8 0 -0.583429 -0.806961 -1.255083 4 6 0 0.984091 0.928052 0.461060 5 6 0 1.573027 -0.250705 -0.230322 6 1 0 -0.757755 1.526851 1.654890 7 6 0 -0.265747 0.662875 1.204223 8 6 0 0.797966 -1.515591 -0.105711 9 6 0 0.011414 -1.736204 1.017942 10 6 0 -0.536291 -0.613966 1.677223 11 1 0 1.076793 -2.336757 -0.768760 12 1 0 -0.297663 -2.738221 1.298254 13 1 0 -1.265760 -0.764717 2.475526 14 6 0 2.722464 -0.219237 -0.918396 15 1 0 3.136883 -1.079265 -1.425210 16 1 0 3.332322 0.667454 -1.022080 17 6 0 1.535627 2.150459 0.435403 18 1 0 1.114523 3.003055 0.946012 19 1 0 2.451351 2.383214 -0.086357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.429711 0.000000 3 O 1.471099 2.615374 0.000000 4 C 2.762983 3.905221 2.900437 0.000000 5 C 3.083481 4.388332 2.451501 1.488059 0.000000 6 H 2.786852 3.106948 3.734302 2.194953 3.485150 7 C 2.304411 2.979725 2.882625 1.478075 2.504722 8 C 2.937068 4.011963 1.931700 2.515405 1.488686 9 C 3.058204 3.705049 2.526653 2.890411 2.490684 10 C 2.748755 3.151895 2.939029 2.483633 2.867038 11 H 3.628788 4.681289 2.309355 3.489989 2.210832 12 H 3.838369 4.240871 3.214181 3.973077 3.467530 13 H 3.411365 3.369114 3.792730 3.461989 3.955317 14 C 4.171806 5.556166 3.374568 2.498221 1.340016 15 H 4.801790 6.167707 3.734142 3.495976 2.135396 16 H 4.767065 6.163271 4.190620 2.789588 2.136589 17 C 3.680286 4.769248 4.011792 1.341316 2.492022 18 H 4.074142 4.925616 4.716364 2.134908 3.490120 19 H 4.440983 5.645566 4.555549 2.137759 2.780235 6 7 8 9 10 6 H 0.000000 7 C 1.091617 0.000000 8 C 3.844013 2.755563 0.000000 9 C 3.412455 2.422210 1.389219 0.000000 10 C 2.152357 1.388252 2.402503 1.412109 0.000000 11 H 4.916005 3.833127 1.091646 2.165179 3.398953 12 H 4.304615 3.402545 2.160172 1.085422 2.170949 13 H 2.486523 2.157373 3.389035 2.167835 1.091851 14 C 4.667178 3.770018 2.458594 3.660654 4.184798 15 H 5.607768 4.639705 2.720660 4.021084 4.830507 16 H 4.963210 4.231139 3.468195 4.579049 4.888193 17 C 2.671262 2.459459 3.778475 4.215297 3.671104 18 H 2.487391 2.729150 4.650214 4.866477 4.042610 19 H 3.750155 3.465225 4.234942 4.913489 4.584681 11 12 13 14 15 11 H 0.000000 12 H 2.514528 0.000000 13 H 4.299331 2.493571 0.000000 14 C 2.685985 4.514420 5.265186 0.000000 15 H 2.501237 4.686736 5.890496 1.080857 0.000000 16 H 3.765218 5.491754 5.952034 1.081155 1.803257 17 C 4.668581 5.291943 4.528590 2.976040 4.056725 18 H 5.608517 5.922887 4.711822 4.055201 5.135949 19 H 4.963185 5.975225 5.503602 2.745640 3.775081 16 17 18 19 16 H 0.000000 17 C 2.748030 0.000000 18 H 3.774526 1.079338 0.000000 19 H 2.143716 1.079333 1.799194 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 16 0 -1.381326 0.344602 -0.808288 2 8 0 -2.744263 0.508837 -0.408912 3 8 0 -0.658888 -0.896470 -1.127593 4 6 0 1.067389 0.917302 0.336216 5 6 0 1.542671 -0.398404 -0.171076 6 1 0 -0.608166 1.840656 1.412206 7 6 0 -0.199563 0.878880 1.096520 8 6 0 0.654124 -1.555076 0.126881 9 6 0 -0.146347 -1.537074 1.262157 10 6 0 -0.585901 -0.285496 1.746302 11 1 0 0.853836 -2.485850 -0.407411 12 1 0 -0.546132 -2.455102 1.681128 13 1 0 -1.323970 -0.251101 2.550173 14 6 0 2.688159 -0.572988 -0.844144 15 1 0 3.019715 -1.531874 -1.216783 16 1 0 3.377239 0.229351 -1.068460 17 6 0 1.729714 2.067051 0.139923 18 1 0 1.390823 3.019782 0.517321 19 1 0 2.661603 2.136394 -0.400200 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5492904 0.9443788 0.8653594 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 347.8782872156 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 2 away from rest of molecule opt TS 1-2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999550 0.028156 0.000913 0.010259 Ang= 3.44 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) = 0.649050101930E-02 A.U. after 15 cycles NFock= 14 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 16 -0.001430538 0.001818242 0.000029861 2 8 0.000115032 -0.000107989 0.000176092 3 8 0.000850152 -0.000952885 0.000326890 4 6 -0.000067536 -0.000040606 0.000051666 5 6 0.000492774 0.000212981 0.000256046 6 1 0.000033784 -0.000027461 0.000005754 7 6 -0.000130238 -0.000200060 -0.000906392 8 6 -0.000007166 -0.000049365 -0.000616161 9 6 -0.000432534 0.000468860 0.000914424 10 6 0.000467167 -0.000956728 -0.000249981 11 1 0.000015851 -0.000176380 -0.000021798 12 1 0.000001952 0.000039907 -0.000020531 13 1 0.000001763 -0.000046565 -0.000013525 14 6 0.000112231 0.000008713 0.000220127 15 1 0.000008467 -0.000002245 0.000006006 16 1 -0.000009058 0.000007748 -0.000012705 17 6 -0.000018009 0.000010184 -0.000152839 18 1 0.000008180 -0.000004973 0.000006009 19 1 -0.000012274 -0.000001379 0.000001058 ------------------------------------------------------------------- Cartesian Forces: Max 0.001818242 RMS 0.000445898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001419894 RMS 0.000238884 Search for a saddle point. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02529 0.00149 0.00584 0.00931 0.01090 Eigenvalues --- 0.01638 0.01777 0.01792 0.01932 0.01956 Eigenvalues --- 0.02138 0.02250 0.02428 0.03018 0.03896 Eigenvalues --- 0.04322 0.04408 0.04463 0.05122 0.05966 Eigenvalues --- 0.06707 0.07519 0.08531 0.08591 0.09855 Eigenvalues --- 0.10393 0.10710 0.10724 0.10835 0.12735 Eigenvalues --- 0.14669 0.15152 0.17339 0.25883 0.26018 Eigenvalues --- 0.26748 0.26848 0.26935 0.27595 0.27936 Eigenvalues --- 0.28043 0.33440 0.35485 0.37377 0.39608 Eigenvalues --- 0.45442 0.50999 0.56806 0.63035 0.75410 Eigenvalues --- 0.76342 Eigenvectors required to have negative eigenvalues: R4 R3 D44 D27 D45 1 -0.76842 -0.34165 0.17672 -0.16524 0.15823 D38 D30 D18 D39 D21 1 -0.13803 -0.13752 0.13611 -0.12587 0.11280 RFO step: Lambda0=1.003883193D-05 Lambda=-1.02503865D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03114155 RMS(Int)= 0.00021994 Iteration 2 RMS(Cart)= 0.00036618 RMS(Int)= 0.00005042 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70176 -0.00006 0.00000 -0.00032 -0.00032 2.70144 R2 2.77997 0.00142 0.00000 0.00033 0.00032 2.78029 R3 4.35471 -0.00014 0.00000 0.00531 0.00531 4.36001 R4 3.65038 0.00001 0.00000 0.01936 0.01936 3.66974 R5 2.81202 -0.00013 0.00000 -0.00018 -0.00018 2.81185 R6 2.79316 0.00001 0.00000 -0.00060 -0.00061 2.79255 R7 2.53472 0.00000 0.00000 0.00012 0.00012 2.53484 R8 2.81321 0.00030 0.00000 -0.00011 -0.00010 2.81311 R9 2.53226 -0.00001 0.00000 -0.00031 -0.00031 2.53196 R10 2.06286 -0.00003 0.00000 0.00007 0.00007 2.06293 R11 2.62342 0.00038 0.00000 -0.00079 -0.00078 2.62263 R12 2.62524 0.00038 0.00000 -0.00140 -0.00139 2.62385 R13 2.06291 0.00015 0.00000 -0.00015 -0.00015 2.06276 R14 2.66850 -0.00089 0.00000 0.00013 0.00014 2.66864 R15 2.05115 -0.00004 0.00000 -0.00001 -0.00001 2.05114 R16 2.06330 0.00000 0.00000 0.00023 0.00023 2.06353 R17 2.04252 0.00000 0.00000 -0.00004 -0.00004 2.04248 R18 2.04309 0.00000 0.00000 0.00003 0.00003 2.04312 R19 2.03965 0.00000 0.00000 -0.00009 -0.00009 2.03956 R20 2.03964 -0.00001 0.00000 -0.00008 -0.00008 2.03956 A1 2.24682 0.00007 0.00000 -0.00092 -0.00091 2.24591 A2 1.80425 0.00005 0.00000 -0.00074 -0.00075 1.80351 A3 1.69428 -0.00072 0.00000 -0.00990 -0.00993 1.68435 A4 2.07200 0.00041 0.00000 0.00902 0.00901 2.08101 A5 2.01103 0.00006 0.00000 -0.00008 -0.00033 2.01070 A6 2.15351 -0.00012 0.00000 -0.00119 -0.00107 2.15244 A7 2.11860 0.00005 0.00000 0.00130 0.00142 2.12003 A8 2.01320 -0.00016 0.00000 -0.00041 -0.00065 2.01255 A9 2.16453 -0.00002 0.00000 0.00010 0.00021 2.16474 A10 2.10543 0.00017 0.00000 0.00024 0.00035 2.10577 A11 1.59121 0.00039 0.00000 -0.00423 -0.00427 1.58695 A12 1.82488 -0.00041 0.00000 -0.00355 -0.00356 1.82132 A13 1.62053 0.00025 0.00000 0.00395 0.00398 1.62452 A14 2.03387 -0.00002 0.00000 -0.00048 -0.00042 2.03345 A15 2.09567 -0.00012 0.00000 0.00279 0.00270 2.09838 A16 2.09376 0.00005 0.00000 -0.00085 -0.00084 2.09292 A17 1.58161 0.00013 0.00000 0.00638 0.00634 1.58796 A18 1.70584 -0.00020 0.00000 -0.00551 -0.00548 1.70036 A19 1.66816 0.00018 0.00000 -0.00092 -0.00093 1.66723 A20 2.09141 -0.00004 0.00000 -0.00373 -0.00383 2.08758 A21 2.04353 0.00009 0.00000 0.00172 0.00180 2.04533 A22 2.11348 -0.00008 0.00000 0.00209 0.00211 2.11558 A23 2.06125 -0.00001 0.00000 -0.00077 -0.00082 2.06043 A24 2.11380 0.00002 0.00000 0.00071 0.00073 2.11453 A25 2.09745 -0.00001 0.00000 -0.00021 -0.00019 2.09726 A26 2.09011 0.00013 0.00000 0.00115 0.00111 2.09122 A27 2.10169 -0.00003 0.00000 -0.00033 -0.00031 2.10138 A28 2.08376 -0.00010 0.00000 -0.00108 -0.00106 2.08270 A29 2.15433 0.00001 0.00000 0.00020 0.00020 2.15453 A30 2.15599 -0.00001 0.00000 -0.00023 -0.00023 2.15576 A31 1.97287 0.00000 0.00000 0.00002 0.00002 1.97289 A32 2.15367 0.00000 0.00000 0.00019 0.00019 2.15385 A33 2.15872 0.00000 0.00000 -0.00018 -0.00018 2.15855 A34 1.97073 0.00000 0.00000 -0.00001 -0.00001 1.97072 D1 -1.87528 0.00043 0.00000 0.01508 0.01506 -1.86021 D2 0.10528 -0.00013 0.00000 0.00444 0.00445 0.10974 D3 -2.94071 -0.00012 0.00000 -0.00525 -0.00532 -2.94603 D4 -0.88412 -0.00008 0.00000 -0.00761 -0.00759 -0.89171 D5 1.24478 -0.00004 0.00000 -0.00796 -0.00793 1.23685 D6 1.02720 0.00010 0.00000 0.00038 0.00024 1.02744 D7 3.08379 0.00013 0.00000 -0.00198 -0.00204 3.08175 D8 -1.07049 0.00018 0.00000 -0.00233 -0.00237 -1.07286 D9 -1.19221 0.00012 0.00000 -0.00070 -0.00056 -1.19278 D10 0.90620 0.00008 0.00000 -0.00394 -0.00392 0.90228 D11 3.04379 0.00000 0.00000 -0.00311 -0.00306 3.04073 D12 0.02937 0.00005 0.00000 0.04195 0.04195 0.07132 D13 -3.10400 0.00004 0.00000 0.05093 0.05093 -3.05306 D14 -3.12172 -0.00001 0.00000 0.04616 0.04615 -3.07557 D15 0.02809 -0.00001 0.00000 0.05514 0.05514 0.08323 D16 -1.19531 -0.00043 0.00000 -0.03344 -0.03345 -1.22875 D17 -3.06159 -0.00017 0.00000 -0.02711 -0.02711 -3.08869 D18 0.44483 0.00008 0.00000 -0.03116 -0.03116 0.41367 D19 1.95558 -0.00038 0.00000 -0.03754 -0.03755 1.91803 D20 0.08930 -0.00012 0.00000 -0.03122 -0.03121 0.05809 D21 -2.68747 0.00013 0.00000 -0.03526 -0.03527 -2.72274 D22 -3.12914 0.00004 0.00000 0.00038 0.00038 -3.12876 D23 -0.00103 0.00003 0.00000 0.00046 0.00047 -0.00057 D24 0.00238 -0.00002 0.00000 0.00484 0.00484 0.00722 D25 3.13049 -0.00002 0.00000 0.00492 0.00492 3.13541 D26 1.23029 -0.00031 0.00000 -0.03408 -0.03407 1.19622 D27 -0.50262 -0.00015 0.00000 -0.03102 -0.03101 -0.53363 D28 2.91606 -0.00003 0.00000 -0.03170 -0.03170 2.88436 D29 -1.91923 -0.00030 0.00000 -0.04273 -0.04273 -1.96195 D30 2.63105 -0.00014 0.00000 -0.03968 -0.03967 2.59138 D31 -0.23346 -0.00003 0.00000 -0.04035 -0.04035 -0.27381 D32 -3.13087 0.00000 0.00000 -0.00231 -0.00232 -3.13319 D33 0.01354 -0.00001 0.00000 -0.00181 -0.00182 0.01172 D34 0.01936 -0.00001 0.00000 0.00713 0.00713 0.02649 D35 -3.11942 -0.00002 0.00000 0.00762 0.00763 -3.11179 D36 1.15032 0.00040 0.00000 0.00219 0.00220 1.15253 D37 -1.85808 0.00038 0.00000 0.00452 0.00451 -1.85357 D38 -0.47294 -0.00019 0.00000 0.00456 0.00460 -0.46834 D39 2.80184 -0.00021 0.00000 0.00689 0.00691 2.80875 D40 3.04600 0.00008 0.00000 0.00026 0.00028 3.04629 D41 0.03759 0.00006 0.00000 0.00259 0.00260 0.04019 D42 -1.15317 0.00008 0.00000 0.00092 0.00091 -1.15225 D43 1.83204 0.00008 0.00000 -0.00110 -0.00109 1.83095 D44 0.50824 0.00011 0.00000 0.00443 0.00439 0.51263 D45 -2.78974 0.00010 0.00000 0.00241 0.00238 -2.78736 D46 -2.92175 0.00001 0.00000 0.00502 0.00501 -2.91674 D47 0.06346 0.00001 0.00000 0.00300 0.00300 0.06646 D48 -0.01416 0.00009 0.00000 0.00833 0.00833 -0.00583 D49 2.99562 0.00011 0.00000 0.00608 0.00609 3.00172 D50 -3.00088 0.00009 0.00000 0.01024 0.01023 -2.99065 D51 0.00890 0.00012 0.00000 0.00800 0.00800 0.01689 Item Value Threshold Converged? Maximum Force 0.001420 0.000450 NO RMS Force 0.000239 0.000300 YES Maximum Displacement 0.111238 0.001800 NO RMS Displacement 0.031146 0.001200 NO Predicted change in Energy=-4.753695D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.431437 0.326980 -0.744793 2 8 0 -2.793101 0.295652 -0.310648 3 8 0 -0.602824 -0.777273 -1.253373 4 6 0 0.981644 0.926753 0.452892 5 6 0 1.578986 -0.254010 -0.227565 6 1 0 -0.740553 1.515938 1.678607 7 6 0 -0.256095 0.655442 1.213254 8 6 0 0.793334 -1.514061 -0.122430 9 6 0 0.011313 -1.743142 1.001778 10 6 0 -0.524743 -0.624713 1.677069 11 1 0 1.060380 -2.326417 -0.800870 12 1 0 -0.305280 -2.745916 1.270734 13 1 0 -1.247025 -0.780922 2.481003 14 6 0 2.748315 -0.230636 -0.881273 15 1 0 3.169957 -1.092531 -1.378826 16 1 0 3.368935 0.650868 -0.963215 17 6 0 1.514785 2.156435 0.398614 18 1 0 1.088934 3.011457 0.901062 19 1 0 2.419179 2.393339 -0.140657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.429543 0.000000 3 O 1.471268 2.614807 0.000000 4 C 2.759916 3.902561 2.885409 0.000000 5 C 3.109296 4.407287 2.467059 1.487966 0.000000 6 H 2.786362 3.107924 3.724822 2.194420 3.485179 7 C 2.307220 2.981296 2.873524 1.477754 2.504113 8 C 2.954044 4.021567 1.941943 2.514762 1.488634 9 C 3.068786 3.707274 2.528986 2.893295 2.487246 10 C 2.755582 3.153338 2.935449 2.484926 2.861945 11 H 3.640442 4.686671 2.317510 3.487296 2.211899 12 H 3.843601 4.235700 3.214840 3.976624 3.464816 13 H 3.415730 3.367889 3.789534 3.463574 3.949723 14 C 4.218991 5.595523 3.415757 2.498134 1.339854 15 H 4.856937 6.214991 3.788007 3.495914 2.135347 16 H 4.816241 6.206666 4.230679 2.789378 2.136329 17 C 3.651645 4.745888 3.977433 1.341382 2.491279 18 H 4.033302 4.890198 4.675266 2.135032 3.489589 19 H 4.411583 5.621126 4.519228 2.137682 2.778838 6 7 8 9 10 6 H 0.000000 7 C 1.091654 0.000000 8 C 3.844144 2.755376 0.000000 9 C 3.412478 2.422691 1.388481 0.000000 10 C 2.151503 1.387837 2.401347 1.412182 0.000000 11 H 4.914760 3.831616 1.091566 2.165708 3.398322 12 H 4.303397 3.402199 2.159936 1.085415 2.170893 13 H 2.485140 2.156912 3.387982 2.167345 1.091971 14 C 4.666445 3.768110 2.458653 3.650306 4.172927 15 H 5.607504 4.638116 2.721131 4.008441 4.817484 16 H 4.961397 4.228224 3.468077 4.567943 4.874314 17 C 2.671174 2.460211 3.776840 4.222669 3.678166 18 H 2.487605 2.730820 4.649219 4.876230 4.053131 19 H 3.750129 3.465610 4.232196 4.920717 4.591236 11 12 13 14 15 11 H 0.000000 12 H 2.516456 0.000000 13 H 4.299228 2.492556 0.000000 14 C 2.692190 4.503577 5.250757 0.000000 15 H 2.511338 4.672379 5.874105 1.080835 0.000000 16 H 3.770942 5.479829 5.934622 1.081172 1.803266 17 C 4.662747 5.301536 4.537841 2.976208 4.056435 18 H 5.602704 5.935305 4.725998 4.054804 5.135296 19 H 4.955635 5.985537 5.512721 2.746286 3.774655 16 17 18 19 16 H 0.000000 17 C 2.749396 0.000000 18 H 3.774429 1.079290 0.000000 19 H 2.148218 1.079289 1.799111 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 16 0 -1.397253 0.370021 -0.790054 2 8 0 -2.758158 0.490640 -0.369362 3 8 0 -0.654708 -0.843637 -1.164610 4 6 0 1.052354 0.914201 0.359046 5 6 0 1.558780 -0.376811 -0.180272 6 1 0 -0.622015 1.765048 1.493959 7 6 0 -0.204017 0.823869 1.131787 8 6 0 0.678673 -1.554043 0.055456 9 6 0 -0.120794 -1.596695 1.189877 10 6 0 -0.570881 -0.372679 1.731600 11 1 0 0.884003 -2.454692 -0.526081 12 1 0 -0.513827 -2.536405 1.564838 13 1 0 -1.304577 -0.383258 2.540291 14 6 0 2.727734 -0.515110 -0.820295 15 1 0 3.083056 -1.456483 -1.214969 16 1 0 3.414240 0.302132 -0.992803 17 6 0 1.678267 2.086169 0.174581 18 1 0 1.318211 3.021596 0.574836 19 1 0 2.599206 2.192296 -0.378115 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5572104 0.9423954 0.8593742 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 347.7560511902 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 2 away from rest of molecule opt TS 1-2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999795 -0.019081 -0.000616 -0.006810 Ang= -2.32 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) = 0.644163051629E-02 A.U. after 15 cycles NFock= 14 Conv=0.47D-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 16 -0.000074437 0.000112382 0.000126675 2 8 -0.000008813 -0.000017727 0.000012974 3 8 0.000071393 -0.000012265 -0.000119666 4 6 -0.000021925 -0.000029521 -0.000004220 5 6 -0.000038694 0.000008520 -0.000044774 6 1 0.000021244 0.000010777 0.000011914 7 6 -0.000031760 0.000016061 -0.000135022 8 6 0.000188011 -0.000038483 0.000050827 9 6 -0.000099165 0.000029967 0.000091381 10 6 0.000003040 -0.000083805 0.000022244 11 1 -0.000035504 -0.000003763 -0.000014238 12 1 -0.000005876 0.000000596 0.000001193 13 1 0.000000051 -0.000008078 -0.000004965 14 6 0.000030290 -0.000023778 0.000007139 15 1 0.000000376 0.000001946 -0.000003462 16 1 0.000005341 0.000001483 -0.000001919 17 6 -0.000005381 0.000029221 0.000007184 18 1 -0.000000202 0.000001280 -0.000001882 19 1 0.000002011 0.000005187 -0.000001385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000188011 RMS 0.000051244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000124405 RMS 0.000024462 Search for a saddle point. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02741 0.00150 0.00561 0.00931 0.01067 Eigenvalues --- 0.01638 0.01668 0.01790 0.01918 0.01949 Eigenvalues --- 0.02149 0.02254 0.02429 0.03028 0.03897 Eigenvalues --- 0.04314 0.04411 0.04464 0.05129 0.05980 Eigenvalues --- 0.06742 0.07517 0.08531 0.08591 0.09848 Eigenvalues --- 0.10396 0.10709 0.10724 0.10835 0.12727 Eigenvalues --- 0.14618 0.15149 0.17335 0.25878 0.26019 Eigenvalues --- 0.26746 0.26848 0.26935 0.27595 0.27936 Eigenvalues --- 0.28043 0.33433 0.35477 0.37356 0.39600 Eigenvalues --- 0.45433 0.50997 0.56792 0.62992 0.75404 Eigenvalues --- 0.76334 Eigenvectors required to have negative eigenvalues: R4 R3 D44 D27 D45 1 -0.75938 -0.35719 0.17543 -0.16566 0.15676 D38 D18 D30 D39 D21 1 -0.14601 0.14206 -0.14018 -0.13173 0.12287 RFO step: Lambda0=1.309122906D-08 Lambda=-1.47993954D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00266013 RMS(Int)= 0.00000272 Iteration 2 RMS(Cart)= 0.00000383 RMS(Int)= 0.00000058 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70144 0.00001 0.00000 0.00018 0.00018 2.70162 R2 2.78029 0.00012 0.00000 0.00023 0.00023 2.78052 R3 4.36001 -0.00008 0.00000 -0.00276 -0.00276 4.35725 R4 3.66974 0.00007 0.00000 0.00082 0.00082 3.67056 R5 2.81185 0.00003 0.00000 0.00001 0.00001 2.81186 R6 2.79255 0.00000 0.00000 0.00011 0.00011 2.79266 R7 2.53484 0.00003 0.00000 0.00001 0.00001 2.53486 R8 2.81311 -0.00001 0.00000 -0.00015 -0.00015 2.81296 R9 2.53196 0.00003 0.00000 0.00001 0.00001 2.53196 R10 2.06293 0.00000 0.00000 0.00007 0.00007 2.06300 R11 2.62263 0.00007 0.00000 0.00026 0.00026 2.62289 R12 2.62385 0.00010 0.00000 0.00010 0.00010 2.62395 R13 2.06276 0.00000 0.00000 -0.00004 -0.00004 2.06272 R14 2.66864 -0.00006 0.00000 -0.00013 -0.00013 2.66851 R15 2.05114 0.00000 0.00000 0.00001 0.00001 2.05115 R16 2.06353 0.00000 0.00000 -0.00001 -0.00001 2.06352 R17 2.04248 0.00000 0.00000 -0.00001 -0.00001 2.04248 R18 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R19 2.03956 0.00000 0.00000 -0.00001 -0.00001 2.03955 R20 2.03956 0.00000 0.00000 0.00001 0.00001 2.03957 A1 2.24591 0.00000 0.00000 -0.00074 -0.00074 2.24517 A2 1.80351 0.00000 0.00000 0.00059 0.00059 1.80410 A3 1.68435 0.00000 0.00000 -0.00029 -0.00029 1.68405 A4 2.08101 -0.00003 0.00000 0.00006 0.00006 2.08106 A5 2.01070 0.00001 0.00000 -0.00007 -0.00007 2.01064 A6 2.15244 0.00002 0.00000 0.00008 0.00008 2.15252 A7 2.12003 -0.00003 0.00000 -0.00001 -0.00001 2.12001 A8 2.01255 -0.00001 0.00000 -0.00015 -0.00015 2.01240 A9 2.16474 0.00003 0.00000 0.00015 0.00015 2.16489 A10 2.10577 -0.00002 0.00000 -0.00002 -0.00002 2.10576 A11 1.58695 0.00001 0.00000 0.00028 0.00028 1.58722 A12 1.82132 -0.00002 0.00000 0.00041 0.00042 1.82174 A13 1.62452 0.00002 0.00000 0.00036 0.00036 1.62487 A14 2.03345 0.00000 0.00000 -0.00024 -0.00024 2.03320 A15 2.09838 0.00001 0.00000 0.00006 0.00006 2.09843 A16 2.09292 -0.00001 0.00000 -0.00019 -0.00019 2.09273 A17 1.58796 -0.00002 0.00000 -0.00074 -0.00074 1.58721 A18 1.70036 0.00000 0.00000 0.00063 0.00063 1.70099 A19 1.66723 0.00000 0.00000 -0.00042 -0.00042 1.66681 A20 2.08758 0.00001 0.00000 -0.00024 -0.00024 2.08734 A21 2.04533 0.00000 0.00000 0.00028 0.00028 2.04561 A22 2.11558 -0.00001 0.00000 0.00010 0.00010 2.11569 A23 2.06043 0.00000 0.00000 -0.00002 -0.00002 2.06041 A24 2.11453 0.00001 0.00000 0.00001 0.00001 2.11454 A25 2.09726 0.00000 0.00000 0.00003 0.00003 2.09729 A26 2.09122 0.00000 0.00000 -0.00013 -0.00013 2.09109 A27 2.10138 0.00001 0.00000 0.00000 0.00000 2.10138 A28 2.08270 -0.00001 0.00000 0.00009 0.00009 2.08279 A29 2.15453 0.00000 0.00000 0.00001 0.00001 2.15454 A30 2.15576 0.00000 0.00000 0.00000 0.00000 2.15576 A31 1.97289 0.00000 0.00000 -0.00001 -0.00001 1.97288 A32 2.15385 0.00000 0.00000 0.00004 0.00004 2.15389 A33 2.15855 0.00001 0.00000 -0.00001 -0.00001 2.15853 A34 1.97072 0.00000 0.00000 -0.00003 -0.00003 1.97069 D1 -1.86021 0.00002 0.00000 0.00368 0.00368 -1.85653 D2 0.10974 0.00002 0.00000 0.00388 0.00388 0.11362 D3 -2.94603 -0.00001 0.00000 -0.00325 -0.00325 -2.94928 D4 -0.89171 -0.00001 0.00000 -0.00336 -0.00336 -0.89507 D5 1.23685 -0.00002 0.00000 -0.00334 -0.00334 1.23351 D6 1.02744 -0.00001 0.00000 -0.00254 -0.00254 1.02490 D7 3.08175 -0.00002 0.00000 -0.00265 -0.00265 3.07911 D8 -1.07286 -0.00002 0.00000 -0.00263 -0.00263 -1.07549 D9 -1.19278 -0.00003 0.00000 -0.00355 -0.00355 -1.19633 D10 0.90228 -0.00002 0.00000 -0.00385 -0.00385 0.89843 D11 3.04073 -0.00003 0.00000 -0.00371 -0.00371 3.03702 D12 0.07132 0.00000 0.00000 0.00289 0.00289 0.07421 D13 -3.05306 0.00001 0.00000 0.00402 0.00402 -3.04904 D14 -3.07557 -0.00001 0.00000 0.00326 0.00326 -3.07231 D15 0.08323 0.00000 0.00000 0.00439 0.00439 0.08763 D16 -1.22875 -0.00004 0.00000 -0.00215 -0.00215 -1.23090 D17 -3.08869 -0.00002 0.00000 -0.00272 -0.00272 -3.09142 D18 0.41367 0.00000 0.00000 -0.00157 -0.00157 0.41210 D19 1.91803 -0.00003 0.00000 -0.00251 -0.00251 1.91552 D20 0.05809 -0.00001 0.00000 -0.00309 -0.00309 0.05500 D21 -2.72274 0.00000 0.00000 -0.00194 -0.00194 -2.72467 D22 -3.12876 0.00000 0.00000 -0.00001 -0.00001 -3.12877 D23 -0.00057 0.00001 0.00000 0.00008 0.00008 -0.00049 D24 0.00722 -0.00001 0.00000 0.00038 0.00038 0.00760 D25 3.13541 0.00000 0.00000 0.00047 0.00047 3.13588 D26 1.19622 0.00000 0.00000 -0.00215 -0.00215 1.19407 D27 -0.53363 0.00002 0.00000 -0.00243 -0.00243 -0.53606 D28 2.88436 -0.00001 0.00000 -0.00299 -0.00299 2.88137 D29 -1.96195 -0.00001 0.00000 -0.00324 -0.00324 -1.96520 D30 2.59138 0.00001 0.00000 -0.00352 -0.00352 2.58787 D31 -0.27381 -0.00002 0.00000 -0.00408 -0.00408 -0.27790 D32 -3.13319 0.00000 0.00000 -0.00021 -0.00021 -3.13340 D33 0.01172 -0.00001 0.00000 -0.00035 -0.00035 0.01137 D34 0.02649 0.00001 0.00000 0.00098 0.00098 0.02748 D35 -3.11179 0.00001 0.00000 0.00084 0.00084 -3.11095 D36 1.15253 0.00002 0.00000 -0.00002 -0.00002 1.15250 D37 -1.85357 0.00002 0.00000 0.00032 0.00032 -1.85325 D38 -0.46834 0.00000 0.00000 -0.00055 -0.00055 -0.46890 D39 2.80875 0.00000 0.00000 -0.00021 -0.00021 2.80854 D40 3.04629 0.00001 0.00000 0.00064 0.00064 3.04693 D41 0.04019 0.00001 0.00000 0.00099 0.00099 0.04118 D42 -1.15225 0.00000 0.00000 0.00086 0.00086 -1.15139 D43 1.83095 0.00001 0.00000 0.00100 0.00101 1.83195 D44 0.51263 -0.00002 0.00000 0.00032 0.00032 0.51295 D45 -2.78736 -0.00001 0.00000 0.00046 0.00046 -2.78689 D46 -2.91674 0.00001 0.00000 0.00094 0.00094 -2.91581 D47 0.06646 0.00002 0.00000 0.00108 0.00108 0.06754 D48 -0.00583 0.00002 0.00000 0.00118 0.00118 -0.00465 D49 3.00172 0.00002 0.00000 0.00083 0.00083 3.00255 D50 -2.99065 0.00001 0.00000 0.00104 0.00104 -2.98962 D51 0.01689 0.00001 0.00000 0.00069 0.00069 0.01759 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.009054 0.001800 NO RMS Displacement 0.002660 0.001200 NO Predicted change in Energy=-7.334151D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.432773 0.328806 -0.742354 2 8 0 -2.793969 0.292955 -0.306787 3 8 0 -0.602594 -0.772920 -1.254203 4 6 0 0.981434 0.926796 0.451959 5 6 0 1.579299 -0.254199 -0.227650 6 1 0 -0.739011 1.515553 1.680196 7 6 0 -0.255717 0.655198 1.213285 8 6 0 0.792646 -1.513652 -0.123964 9 6 0 0.010888 -1.743317 1.000375 10 6 0 -0.524065 -0.625223 1.676949 11 1 0 1.058175 -2.325271 -0.803843 12 1 0 -0.306200 -2.746157 1.268537 13 1 0 -1.245545 -0.781643 2.481554 14 6 0 2.750354 -0.231880 -0.878306 15 1 0 3.172348 -1.094052 -1.375073 16 1 0 3.372096 0.649003 -0.958424 17 6 0 1.513306 2.156954 0.395878 18 1 0 1.087051 3.012130 0.897712 19 1 0 2.416981 2.394164 -0.144478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.429636 0.000000 3 O 1.471389 2.614538 0.000000 4 C 2.759052 3.902706 2.882563 0.000000 5 C 3.110851 4.408074 2.466484 1.487973 0.000000 6 H 2.785394 3.108970 3.723763 2.194341 3.485178 7 C 2.305757 2.980698 2.871993 1.477811 2.504113 8 C 2.954581 4.020082 1.942374 2.514581 1.488555 9 C 3.068381 3.704362 2.530050 2.893480 2.487053 10 C 2.754805 3.151305 2.935921 2.485134 2.861695 11 H 3.640430 4.684142 2.317493 3.486957 2.211991 12 H 3.842948 4.231648 3.216478 3.976856 3.464612 13 H 3.414928 3.365594 3.790691 3.463734 3.949396 14 C 4.222724 5.598357 3.417058 2.498242 1.339858 15 H 4.861275 6.217874 3.790504 3.495994 2.135353 16 H 4.820371 6.210617 4.231727 2.789555 2.136335 17 C 3.649257 4.745613 3.972903 1.341388 2.491345 18 H 4.029833 4.889482 4.670357 2.135056 3.489649 19 H 4.409508 5.620980 4.514393 2.137685 2.778930 6 7 8 9 10 6 H 0.000000 7 C 1.091691 0.000000 8 C 3.844093 2.755215 0.000000 9 C 3.412439 2.422660 1.388535 0.000000 10 C 2.151542 1.387974 2.401316 1.412112 0.000000 11 H 4.914494 3.831229 1.091543 2.165799 3.398231 12 H 4.303366 3.402178 2.159997 1.085423 2.170858 13 H 2.485128 2.157029 3.388035 2.167333 1.091966 14 C 4.666382 3.768040 2.458575 3.649460 4.172033 15 H 5.607444 4.638006 2.721088 4.007384 4.816441 16 H 4.961293 4.228166 3.467992 4.567036 4.873286 17 C 2.670917 2.460258 3.776630 4.223126 3.678659 18 H 2.487272 2.730886 4.649000 4.876776 4.053793 19 H 3.749889 3.465665 4.232010 4.921252 4.591736 11 12 13 14 15 11 H 0.000000 12 H 2.516630 0.000000 13 H 4.299273 2.492608 0.000000 14 C 2.692823 4.502559 5.249581 0.000000 15 H 2.512354 4.671018 5.872729 1.080831 0.000000 16 H 3.771529 5.478716 5.933195 1.081175 1.803258 17 C 4.662275 5.302134 4.538354 2.976636 4.056812 18 H 5.602139 5.936036 4.726761 4.055172 5.135635 19 H 4.955217 5.986252 5.513246 2.746953 3.775261 16 17 18 19 16 H 0.000000 17 C 2.750118 0.000000 18 H 3.775055 1.079285 0.000000 19 H 2.149498 1.079296 1.799098 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 16 0 -1.397902 0.372081 -0.788684 2 8 0 -2.759084 0.486720 -0.366903 3 8 0 -0.652478 -0.838429 -1.168151 4 6 0 1.051467 0.913875 0.359976 5 6 0 1.559689 -0.376091 -0.180171 6 1 0 -0.622628 1.761454 1.497582 7 6 0 -0.204856 0.821206 1.132629 8 6 0 0.679271 -1.553800 0.051484 9 6 0 -0.120794 -1.599419 1.185434 10 6 0 -0.571060 -0.376864 1.730118 11 1 0 0.884206 -2.452681 -0.532880 12 1 0 -0.513951 -2.540118 1.557798 13 1 0 -1.304569 -0.389450 2.538942 14 6 0 2.730847 -0.513392 -0.816376 15 1 0 3.087442 -1.454096 -1.211486 16 1 0 3.417984 0.304101 -0.985159 17 6 0 1.675482 2.086941 0.176012 18 1 0 1.314093 3.021587 0.576876 19 1 0 2.596068 2.194834 -0.376943 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5586093 0.9423840 0.8591187 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 347.7689973006 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 2 away from rest of molecule opt TS 1-2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001007 0.000171 -0.000334 Ang= -0.12 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) = 0.644075476617E-02 A.U. after 13 cycles NFock= 12 Conv=0.65D-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 16 -0.000071692 0.000120243 0.000092360 2 8 0.000000206 -0.000003506 0.000011615 3 8 0.000078323 -0.000109915 -0.000046348 4 6 -0.000006757 -0.000009553 0.000005262 5 6 0.000046469 0.000028361 0.000006843 6 1 0.000007057 0.000002818 0.000001616 7 6 -0.000025437 0.000036994 -0.000090766 8 6 0.000066235 0.000000725 -0.000052388 9 6 -0.000111219 0.000042674 0.000083263 10 6 0.000016860 -0.000103829 -0.000003116 11 1 -0.000005580 -0.000012046 -0.000000325 12 1 -0.000002279 0.000000854 0.000000646 13 1 0.000001941 -0.000004826 -0.000000860 14 6 0.000001943 0.000000864 -0.000007970 15 1 0.000001215 0.000000447 0.000000720 16 1 -0.000000301 0.000000928 -0.000003867 17 6 0.000002712 0.000007329 0.000004138 18 1 -0.000000043 0.000000220 -0.000000852 19 1 0.000000345 0.000001219 0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120243 RMS 0.000042268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000136566 RMS 0.000021309 Search for a saddle point. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02898 0.00207 0.00523 0.00935 0.01041 Eigenvalues --- 0.01598 0.01647 0.01791 0.01911 0.01948 Eigenvalues --- 0.02156 0.02257 0.02429 0.03028 0.03897 Eigenvalues --- 0.04330 0.04414 0.04468 0.05140 0.05981 Eigenvalues --- 0.06739 0.07515 0.08531 0.08591 0.09844 Eigenvalues --- 0.10396 0.10709 0.10723 0.10835 0.12726 Eigenvalues --- 0.14613 0.15149 0.17331 0.25876 0.26018 Eigenvalues --- 0.26746 0.26848 0.26934 0.27595 0.27936 Eigenvalues --- 0.28043 0.33432 0.35470 0.37278 0.39600 Eigenvalues --- 0.45424 0.50995 0.56789 0.62926 0.75403 Eigenvalues --- 0.76322 Eigenvectors required to have negative eigenvalues: R4 R3 D27 D44 D45 1 -0.74520 -0.37404 -0.17462 0.17403 0.15665 D30 D38 D18 D39 R2 1 -0.15305 -0.15090 0.13631 -0.13434 0.11903 RFO step: Lambda0=9.434512980D-08 Lambda=-3.28880919D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00053418 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70162 0.00000 0.00000 0.00008 0.00008 2.70170 R2 2.78052 0.00014 0.00000 0.00013 0.00013 2.78065 R3 4.35725 -0.00005 0.00000 -0.00075 -0.00075 4.35650 R4 3.67056 0.00000 0.00000 0.00222 0.00222 3.67278 R5 2.81186 0.00001 0.00000 -0.00001 -0.00001 2.81185 R6 2.79266 0.00001 0.00000 0.00002 0.00002 2.79268 R7 2.53486 0.00001 0.00000 0.00002 0.00002 2.53487 R8 2.81296 0.00004 0.00000 -0.00002 -0.00002 2.81294 R9 2.53196 0.00001 0.00000 0.00001 0.00001 2.53198 R10 2.06300 0.00000 0.00000 0.00003 0.00003 2.06303 R11 2.62289 0.00006 0.00000 0.00005 0.00005 2.62294 R12 2.62395 0.00009 0.00000 -0.00007 -0.00007 2.62388 R13 2.06272 0.00001 0.00000 -0.00001 -0.00001 2.06271 R14 2.66851 -0.00007 0.00000 -0.00004 -0.00004 2.66846 R15 2.05115 0.00000 0.00000 0.00003 0.00003 2.05118 R16 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R17 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R18 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R19 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R20 2.03957 0.00000 0.00000 0.00001 0.00001 2.03958 A1 2.24517 0.00001 0.00000 -0.00032 -0.00032 2.24485 A2 1.80410 -0.00001 0.00000 -0.00020 -0.00020 1.80389 A3 1.68405 -0.00001 0.00000 -0.00007 -0.00007 1.68398 A4 2.08106 -0.00002 0.00000 -0.00010 -0.00010 2.08096 A5 2.01064 0.00001 0.00000 0.00008 0.00008 2.01072 A6 2.15252 0.00000 0.00000 0.00000 0.00000 2.15252 A7 2.12001 -0.00001 0.00000 -0.00008 -0.00008 2.11993 A8 2.01240 -0.00002 0.00000 -0.00005 -0.00005 2.01235 A9 2.16489 0.00001 0.00000 0.00004 0.00004 2.16492 A10 2.10576 0.00001 0.00000 0.00002 0.00002 2.10578 A11 1.58722 0.00003 0.00000 0.00068 0.00068 1.58790 A12 1.82174 -0.00002 0.00000 -0.00013 -0.00013 1.82161 A13 1.62487 0.00000 0.00000 -0.00013 -0.00013 1.62474 A14 2.03320 0.00000 0.00000 -0.00011 -0.00011 2.03309 A15 2.09843 0.00000 0.00000 -0.00002 -0.00002 2.09841 A16 2.09273 0.00000 0.00000 -0.00001 -0.00001 2.09272 A17 1.58721 0.00002 0.00000 -0.00017 -0.00017 1.58705 A18 1.70099 -0.00002 0.00000 -0.00083 -0.00083 1.70017 A19 1.66681 0.00000 0.00000 -0.00001 -0.00001 1.66679 A20 2.08734 0.00000 0.00000 0.00026 0.00026 2.08760 A21 2.04561 0.00001 0.00000 0.00012 0.00012 2.04572 A22 2.11569 -0.00001 0.00000 -0.00008 -0.00008 2.11560 A23 2.06041 0.00000 0.00000 0.00011 0.00011 2.06052 A24 2.11454 0.00000 0.00000 -0.00004 -0.00004 2.11450 A25 2.09729 0.00000 0.00000 -0.00005 -0.00005 2.09724 A26 2.09109 0.00000 0.00000 -0.00006 -0.00006 2.09103 A27 2.10138 0.00000 0.00000 0.00004 0.00004 2.10142 A28 2.08279 -0.00001 0.00000 0.00000 0.00000 2.08279 A29 2.15454 0.00000 0.00000 -0.00001 -0.00001 2.15454 A30 2.15576 0.00000 0.00000 0.00001 0.00001 2.15577 A31 1.97288 0.00000 0.00000 -0.00001 -0.00001 1.97287 A32 2.15389 0.00000 0.00000 0.00002 0.00002 2.15391 A33 2.15853 0.00000 0.00000 0.00000 0.00000 2.15853 A34 1.97069 0.00000 0.00000 -0.00001 -0.00001 1.97068 D1 -1.85653 0.00001 0.00000 0.00105 0.00105 -1.85548 D2 0.11362 0.00000 0.00000 0.00056 0.00056 0.11418 D3 -2.94928 0.00000 0.00000 -0.00106 -0.00106 -2.95034 D4 -0.89507 0.00000 0.00000 -0.00099 -0.00099 -0.89606 D5 1.23351 -0.00001 0.00000 -0.00108 -0.00108 1.23243 D6 1.02490 0.00000 0.00000 -0.00061 -0.00061 1.02429 D7 3.07911 0.00000 0.00000 -0.00054 -0.00054 3.07857 D8 -1.07549 -0.00001 0.00000 -0.00063 -0.00063 -1.07612 D9 -1.19633 0.00000 0.00000 -0.00049 -0.00049 -1.19682 D10 0.89843 0.00000 0.00000 -0.00034 -0.00034 0.89809 D11 3.03702 -0.00001 0.00000 -0.00059 -0.00059 3.03643 D12 0.07421 0.00000 0.00000 -0.00032 -0.00032 0.07389 D13 -3.04904 0.00000 0.00000 -0.00068 -0.00068 -3.04973 D14 -3.07231 0.00000 0.00000 -0.00046 -0.00046 -3.07278 D15 0.08763 -0.00001 0.00000 -0.00083 -0.00083 0.08679 D16 -1.23090 -0.00001 0.00000 -0.00014 -0.00014 -1.23104 D17 -3.09142 -0.00001 0.00000 -0.00033 -0.00033 -3.09174 D18 0.41210 0.00000 0.00000 0.00011 0.00011 0.41220 D19 1.91552 -0.00001 0.00000 0.00001 0.00001 1.91552 D20 0.05500 -0.00001 0.00000 -0.00018 -0.00018 0.05482 D21 -2.72467 0.00000 0.00000 0.00025 0.00025 -2.72442 D22 -3.12877 0.00000 0.00000 -0.00002 -0.00002 -3.12878 D23 -0.00049 0.00000 0.00000 0.00002 0.00002 -0.00047 D24 0.00760 0.00000 0.00000 -0.00017 -0.00017 0.00743 D25 3.13588 0.00000 0.00000 -0.00014 -0.00014 3.13574 D26 1.19407 -0.00001 0.00000 -0.00029 -0.00029 1.19378 D27 -0.53606 0.00001 0.00000 0.00074 0.00074 -0.53532 D28 2.88137 0.00000 0.00000 -0.00038 -0.00038 2.88099 D29 -1.96520 -0.00001 0.00000 0.00007 0.00007 -1.96513 D30 2.58787 0.00001 0.00000 0.00109 0.00109 2.58896 D31 -0.27790 0.00000 0.00000 -0.00002 -0.00002 -0.27792 D32 -3.13340 0.00000 0.00000 0.00005 0.00005 -3.13334 D33 0.01137 0.00000 0.00000 0.00004 0.00004 0.01141 D34 0.02748 0.00000 0.00000 -0.00033 -0.00033 0.02715 D35 -3.11095 0.00000 0.00000 -0.00035 -0.00035 -3.11129 D36 1.15250 0.00003 0.00000 0.00040 0.00040 1.15290 D37 -1.85325 0.00002 0.00000 0.00060 0.00060 -1.85265 D38 -0.46890 -0.00001 0.00000 -0.00031 -0.00031 -0.46921 D39 2.80854 -0.00001 0.00000 -0.00011 -0.00011 2.80843 D40 3.04693 0.00001 0.00000 0.00016 0.00016 3.04709 D41 0.04118 0.00000 0.00000 0.00036 0.00036 0.04153 D42 -1.15139 -0.00002 0.00000 -0.00031 -0.00031 -1.15170 D43 1.83195 -0.00001 0.00000 -0.00013 -0.00013 1.83182 D44 0.51295 -0.00001 0.00000 -0.00094 -0.00094 0.51201 D45 -2.78689 0.00000 0.00000 -0.00076 -0.00076 -2.78765 D46 -2.91581 0.00000 0.00000 0.00025 0.00025 -2.91555 D47 0.06754 0.00001 0.00000 0.00043 0.00043 0.06797 D48 -0.00465 0.00001 0.00000 0.00076 0.00076 -0.00389 D49 3.00255 0.00001 0.00000 0.00057 0.00057 3.00312 D50 -2.98962 0.00000 0.00000 0.00059 0.00059 -2.98903 D51 0.01759 0.00000 0.00000 0.00039 0.00039 0.01798 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.002549 0.001800 NO RMS Displacement 0.000534 0.001200 YES Predicted change in Energy=-1.172663D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.433440 0.328839 -0.741992 2 8 0 -2.794331 0.291807 -0.305438 3 8 0 -0.602976 -0.772531 -1.254344 4 6 0 0.981602 0.926761 0.451856 5 6 0 1.579714 -0.254256 -0.227489 6 1 0 -0.738958 1.515757 1.679725 7 6 0 -0.255809 0.655295 1.212825 8 6 0 0.793218 -1.513778 -0.123597 9 6 0 0.010644 -1.743218 1.000174 10 6 0 -0.524281 -0.625075 1.676640 11 1 0 1.058565 -2.325444 -0.803484 12 1 0 -0.306937 -2.745992 1.268060 13 1 0 -1.245939 -0.781402 2.481105 14 6 0 2.750624 -0.231808 -0.878416 15 1 0 3.172740 -1.094016 -1.375017 16 1 0 3.372107 0.649220 -0.958956 17 6 0 1.513559 2.156902 0.396015 18 1 0 1.087125 3.012109 0.897644 19 1 0 2.417480 2.394074 -0.143949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.429676 0.000000 3 O 1.471458 2.614435 0.000000 4 C 2.759567 3.903117 2.882637 0.000000 5 C 3.111882 4.408687 2.467220 1.487968 0.000000 6 H 2.784922 3.108614 3.723374 2.194289 3.485205 7 C 2.305362 2.980157 2.871608 1.477821 2.504183 8 C 2.955614 4.020411 1.943552 2.514531 1.488545 9 C 3.068214 3.703219 2.530141 2.893475 2.487196 10 C 2.754324 3.149989 2.935745 2.485151 2.861819 11 H 3.641303 4.684321 2.318520 3.486924 2.212054 12 H 3.842382 4.229805 3.216319 3.976888 3.464804 13 H 3.414110 3.363647 3.790391 3.463757 3.949517 14 C 4.223663 5.599017 3.417651 2.498269 1.339866 15 H 4.862317 6.218556 3.791299 3.496011 2.135357 16 H 4.821100 6.211263 4.232011 2.789612 2.136349 17 C 3.649888 4.746423 3.973032 1.341396 2.491349 18 H 4.030086 4.890107 4.670224 2.135073 3.489657 19 H 4.410492 5.622151 4.514811 2.137695 2.778936 6 7 8 9 10 6 H 0.000000 7 C 1.091707 0.000000 8 C 3.844166 2.755241 0.000000 9 C 3.412420 2.422618 1.388497 0.000000 10 C 2.151571 1.388001 2.401343 1.412089 0.000000 11 H 4.914493 3.831172 1.091539 2.165712 3.398187 12 H 4.303326 3.402119 2.159954 1.085439 2.170822 13 H 2.485193 2.157079 3.388069 2.167314 1.091968 14 C 4.666396 3.768140 2.458584 3.649787 4.172286 15 H 5.607472 4.638099 2.721099 4.007723 4.816688 16 H 4.961289 4.228292 3.468005 4.567426 4.873606 17 C 2.670732 2.460217 3.776610 4.223115 3.678612 18 H 2.487026 2.730821 4.648975 4.876726 4.053710 19 H 3.749711 3.465641 4.232015 4.921287 4.591706 11 12 13 14 15 11 H 0.000000 12 H 2.516497 0.000000 13 H 4.299225 2.492552 0.000000 14 C 2.692951 4.503017 5.249853 0.000000 15 H 2.512528 4.671513 5.873000 1.080831 0.000000 16 H 3.771640 5.479273 5.933553 1.081175 1.803254 17 C 4.662322 5.302173 4.538289 2.976650 4.056835 18 H 5.602153 5.936021 4.726654 4.055196 5.135664 19 H 4.955349 5.986360 5.513185 2.746941 3.775277 16 17 18 19 16 H 0.000000 17 C 2.750138 0.000000 18 H 3.775097 1.079285 0.000000 19 H 2.149434 1.079299 1.799092 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 16 0 -1.398248 0.372199 -0.788844 2 8 0 -2.759293 0.486007 -0.366259 3 8 0 -0.652569 -0.838208 -1.168406 4 6 0 1.051773 0.913806 0.359750 5 6 0 1.560205 -0.376356 -0.179720 6 1 0 -0.622557 1.762048 1.496416 7 6 0 -0.204968 0.821573 1.131792 8 6 0 0.679757 -1.553968 0.052245 9 6 0 -0.121343 -1.599007 1.185441 10 6 0 -0.571552 -0.376238 1.729631 11 1 0 0.884526 -2.453044 -0.531870 12 1 0 -0.515170 -2.539502 1.557659 13 1 0 -1.305400 -0.388461 2.538156 14 6 0 2.731346 -0.513830 -0.815935 15 1 0 3.088035 -1.454694 -1.210579 16 1 0 3.418364 0.303661 -0.985206 17 6 0 1.676042 2.086762 0.175881 18 1 0 1.314500 3.021565 0.576239 19 1 0 2.596997 2.194406 -0.376514 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5590029 0.9421922 0.8589137 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 347.7626627178 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 2 away from rest of molecule opt TS 1-2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000099 0.000037 0.000032 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644063621240E-02 A.U. after 13 cycles NFock= 12 Conv=0.42D-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 16 0.000002618 0.000010484 0.000029599 2 8 -0.000003877 0.000004437 -0.000004067 3 8 0.000008998 -0.000007677 -0.000030199 4 6 0.000001600 -0.000002647 -0.000001070 5 6 -0.000014470 0.000000176 -0.000012267 6 1 0.000000096 -0.000000218 0.000000986 7 6 -0.000000828 0.000012854 -0.000007986 8 6 0.000024391 0.000002166 -0.000009303 9 6 -0.000011384 -0.000005959 0.000030672 10 6 -0.000006514 -0.000012531 0.000005118 11 1 0.000003538 0.000000697 0.000000278 12 1 -0.000001010 -0.000000409 0.000001412 13 1 -0.000001741 -0.000000644 -0.000002018 14 6 -0.000001103 -0.000000706 -0.000000616 15 1 -0.000000265 0.000000093 -0.000000574 16 1 0.000000361 0.000000064 0.000000371 17 6 -0.000000207 -0.000000218 -0.000000091 18 1 -0.000000268 -0.000000104 -0.000000269 19 1 0.000000064 0.000000142 0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030672 RMS 0.000009121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032603 RMS 0.000005513 Search for a saddle point. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02951 0.00175 0.00492 0.00961 0.01043 Eigenvalues --- 0.01576 0.01650 0.01799 0.01903 0.01947 Eigenvalues --- 0.02185 0.02336 0.02431 0.03026 0.03894 Eigenvalues --- 0.04343 0.04420 0.04479 0.05332 0.05977 Eigenvalues --- 0.06667 0.07523 0.08531 0.08591 0.09841 Eigenvalues --- 0.10395 0.10709 0.10723 0.10835 0.12728 Eigenvalues --- 0.14616 0.15149 0.17329 0.25877 0.26019 Eigenvalues --- 0.26744 0.26848 0.26934 0.27595 0.27936 Eigenvalues --- 0.28043 0.33436 0.35455 0.37152 0.39586 Eigenvalues --- 0.45407 0.50992 0.56786 0.62815 0.75402 Eigenvalues --- 0.76315 Eigenvectors required to have negative eigenvalues: R4 R3 D44 D27 D45 1 -0.75700 -0.35136 0.17436 -0.17307 0.16028 D30 D38 D18 D39 D21 1 -0.14823 -0.14765 0.13471 -0.13320 0.11552 RFO step: Lambda0=7.447652772D-10 Lambda=-4.49565337D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00051068 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70170 0.00000 0.00000 0.00002 0.00002 2.70172 R2 2.78065 0.00002 0.00000 0.00008 0.00008 2.78073 R3 4.35650 -0.00001 0.00000 -0.00065 -0.00065 4.35585 R4 3.67278 0.00001 0.00000 0.00013 0.00013 3.67291 R5 2.81185 0.00000 0.00000 -0.00001 -0.00001 2.81184 R6 2.79268 0.00000 0.00000 0.00004 0.00004 2.79271 R7 2.53487 0.00000 0.00000 -0.00001 -0.00001 2.53486 R8 2.81294 -0.00001 0.00000 -0.00004 -0.00004 2.81290 R9 2.53198 0.00000 0.00000 0.00001 0.00001 2.53199 R10 2.06303 0.00000 0.00000 0.00001 0.00001 2.06304 R11 2.62294 0.00002 0.00000 0.00007 0.00007 2.62301 R12 2.62388 0.00003 0.00000 0.00007 0.00007 2.62395 R13 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R14 2.66846 0.00000 0.00000 -0.00004 -0.00004 2.66842 R15 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R16 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R17 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R18 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R19 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R20 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 A1 2.24485 0.00000 0.00000 -0.00007 -0.00007 2.24479 A2 1.80389 0.00000 0.00000 0.00016 0.00016 1.80405 A3 1.68398 0.00001 0.00000 0.00012 0.00012 1.68410 A4 2.08096 -0.00001 0.00000 -0.00015 -0.00015 2.08082 A5 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A6 2.15252 0.00000 0.00000 0.00002 0.00002 2.15254 A7 2.11993 0.00000 0.00000 -0.00002 -0.00002 2.11992 A8 2.01235 0.00000 0.00000 0.00002 0.00002 2.01237 A9 2.16492 0.00000 0.00000 -0.00001 -0.00001 2.16491 A10 2.10578 0.00000 0.00000 0.00000 0.00000 2.10577 A11 1.58790 -0.00001 0.00000 0.00011 0.00011 1.58802 A12 1.82161 0.00000 0.00000 0.00001 0.00001 1.82162 A13 1.62474 0.00001 0.00000 0.00016 0.00016 1.62490 A14 2.03309 0.00000 0.00000 -0.00001 -0.00001 2.03308 A15 2.09841 0.00000 0.00000 -0.00007 -0.00007 2.09835 A16 2.09272 0.00000 0.00000 -0.00003 -0.00003 2.09269 A17 1.58705 -0.00001 0.00000 -0.00045 -0.00045 1.58659 A18 1.70017 0.00001 0.00000 0.00028 0.00028 1.70045 A19 1.66679 0.00000 0.00000 0.00012 0.00012 1.66692 A20 2.08760 0.00000 0.00000 0.00007 0.00007 2.08767 A21 2.04572 0.00000 0.00000 -0.00003 -0.00003 2.04569 A22 2.11560 0.00000 0.00000 -0.00003 -0.00003 2.11557 A23 2.06052 0.00000 0.00000 -0.00001 -0.00001 2.06051 A24 2.11450 0.00000 0.00000 -0.00001 -0.00001 2.11449 A25 2.09724 0.00000 0.00000 0.00001 0.00001 2.09726 A26 2.09103 0.00000 0.00000 -0.00003 -0.00003 2.09100 A27 2.10142 0.00000 0.00000 0.00000 0.00000 2.10141 A28 2.08279 0.00000 0.00000 0.00003 0.00003 2.08282 A29 2.15454 0.00000 0.00000 0.00000 0.00000 2.15453 A30 2.15577 0.00000 0.00000 0.00000 0.00000 2.15578 A31 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A32 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A33 2.15853 0.00000 0.00000 0.00000 0.00000 2.15853 A34 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 D1 -1.85548 -0.00001 0.00000 -0.00001 -0.00001 -1.85548 D2 0.11418 0.00000 0.00000 0.00028 0.00028 0.11446 D3 -2.95034 0.00000 0.00000 -0.00018 -0.00018 -2.95052 D4 -0.89606 0.00000 0.00000 -0.00016 -0.00016 -0.89622 D5 1.23243 0.00000 0.00000 -0.00013 -0.00013 1.23230 D6 1.02429 0.00000 0.00000 -0.00021 -0.00021 1.02408 D7 3.07857 0.00000 0.00000 -0.00019 -0.00019 3.07838 D8 -1.07612 0.00000 0.00000 -0.00017 -0.00017 -1.07629 D9 -1.19682 0.00000 0.00000 -0.00040 -0.00040 -1.19722 D10 0.89809 0.00000 0.00000 -0.00037 -0.00037 0.89772 D11 3.03643 0.00000 0.00000 -0.00032 -0.00032 3.03611 D12 0.07389 0.00000 0.00000 -0.00081 -0.00081 0.07308 D13 -3.04973 0.00000 0.00000 -0.00088 -0.00088 -3.05061 D14 -3.07278 0.00000 0.00000 -0.00082 -0.00082 -3.07359 D15 0.08679 0.00000 0.00000 -0.00089 -0.00089 0.08591 D16 -1.23104 0.00000 0.00000 0.00041 0.00041 -1.23063 D17 -3.09174 0.00000 0.00000 0.00034 0.00034 -3.09140 D18 0.41220 0.00000 0.00000 0.00066 0.00066 0.41286 D19 1.91552 0.00000 0.00000 0.00042 0.00042 1.91594 D20 0.05482 0.00000 0.00000 0.00035 0.00035 0.05517 D21 -2.72442 0.00000 0.00000 0.00066 0.00066 -2.72376 D22 -3.12878 0.00000 0.00000 -0.00003 -0.00003 -3.12881 D23 -0.00047 0.00000 0.00000 -0.00004 -0.00004 -0.00051 D24 0.00743 0.00000 0.00000 -0.00004 -0.00004 0.00739 D25 3.13574 0.00000 0.00000 -0.00004 -0.00004 3.13570 D26 1.19378 0.00001 0.00000 0.00058 0.00058 1.19436 D27 -0.53532 0.00000 0.00000 0.00051 0.00051 -0.53481 D28 2.88099 0.00000 0.00000 0.00048 0.00048 2.88147 D29 -1.96513 0.00001 0.00000 0.00065 0.00065 -1.96448 D30 2.58896 0.00000 0.00000 0.00058 0.00058 2.58953 D31 -0.27792 0.00000 0.00000 0.00055 0.00055 -0.27737 D32 -3.13334 0.00000 0.00000 0.00003 0.00003 -3.13331 D33 0.01141 0.00000 0.00000 0.00000 0.00000 0.01140 D34 0.02715 0.00000 0.00000 -0.00004 -0.00004 0.02710 D35 -3.11129 0.00000 0.00000 -0.00008 -0.00008 -3.11137 D36 1.15290 0.00000 0.00000 0.00010 0.00010 1.15301 D37 -1.85265 0.00000 0.00000 0.00012 0.00012 -1.85253 D38 -0.46921 0.00001 0.00000 -0.00011 -0.00011 -0.46932 D39 2.80843 0.00000 0.00000 -0.00010 -0.00010 2.80833 D40 3.04709 0.00000 0.00000 0.00021 0.00021 3.04729 D41 0.04153 0.00000 0.00000 0.00022 0.00022 0.04176 D42 -1.15170 0.00000 0.00000 0.00038 0.00038 -1.15132 D43 1.83182 0.00000 0.00000 0.00034 0.00034 1.83216 D44 0.51201 0.00000 0.00000 0.00003 0.00003 0.51204 D45 -2.78765 0.00000 0.00000 -0.00001 -0.00001 -2.78766 D46 -2.91555 0.00000 0.00000 0.00006 0.00006 -2.91549 D47 0.06797 0.00000 0.00000 0.00002 0.00002 0.06799 D48 -0.00389 0.00000 0.00000 -0.00022 -0.00022 -0.00410 D49 3.00312 0.00000 0.00000 -0.00023 -0.00023 3.00289 D50 -2.98903 0.00000 0.00000 -0.00017 -0.00017 -2.98920 D51 0.01798 0.00000 0.00000 -0.00019 -0.00019 0.01779 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001874 0.001800 NO RMS Displacement 0.000511 0.001200 YES Predicted change in Energy=-2.210576D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.433143 0.328763 -0.742136 2 8 0 -2.794181 0.291541 -0.306016 3 8 0 -0.602503 -0.772522 -1.254505 4 6 0 0.981608 0.926730 0.451953 5 6 0 1.579590 -0.254251 -0.227554 6 1 0 -0.739279 1.515877 1.679311 7 6 0 -0.256056 0.655358 1.212580 8 6 0 0.793334 -1.513864 -0.123262 9 6 0 0.010731 -1.743168 1.000559 10 6 0 -0.524490 -0.624964 1.676650 11 1 0 1.058852 -2.325677 -0.802908 12 1 0 -0.306650 -2.745941 1.268690 13 1 0 -1.246322 -0.781182 2.480977 14 6 0 2.750196 -0.231659 -0.879033 15 1 0 3.172215 -1.093834 -1.375775 16 1 0 3.371488 0.649469 -0.959948 17 6 0 1.513856 2.156762 0.396568 18 1 0 1.087482 3.011937 0.898303 19 1 0 2.417978 2.393868 -0.143093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.429689 0.000000 3 O 1.471501 2.614443 0.000000 4 C 2.759427 3.903148 2.882511 0.000000 5 C 3.111473 4.408392 2.466732 1.487962 0.000000 6 H 2.784617 3.108559 3.723273 2.194301 3.485204 7 C 2.305019 2.980028 2.871476 1.477839 2.504191 8 C 2.955584 4.020341 1.943620 2.514522 1.488523 9 C 3.068332 3.703338 2.530519 2.893429 2.487259 10 C 2.754228 3.149990 2.935904 2.485150 2.861918 11 H 3.641399 4.684292 2.318691 3.486946 2.212013 12 H 3.842683 4.230107 3.216897 3.976831 3.464847 13 H 3.413992 3.363619 3.790569 3.463752 3.949631 14 C 4.222930 5.598410 3.416739 2.498258 1.339870 15 H 4.861543 6.217839 3.790309 3.496001 2.135359 16 H 4.820246 6.210572 4.231008 2.789599 2.136354 17 C 3.650073 4.746773 3.973126 1.341392 2.491352 18 H 4.030385 4.890627 4.670413 2.135070 3.489658 19 H 4.410741 5.622536 4.514927 2.137692 2.778950 6 7 8 9 10 6 H 0.000000 7 C 1.091712 0.000000 8 C 3.844152 2.755217 0.000000 9 C 3.412418 2.422614 1.388532 0.000000 10 C 2.151591 1.388036 2.401351 1.412070 0.000000 11 H 4.914491 3.831154 1.091539 2.165726 3.398176 12 H 4.303356 3.402138 2.159979 1.085439 2.170813 13 H 2.485205 2.157107 3.388080 2.167311 1.091966 14 C 4.666417 3.768182 2.458566 3.649958 4.172502 15 H 5.607488 4.638134 2.721082 4.007939 4.816924 16 H 4.961326 4.228355 3.467987 4.567602 4.873856 17 C 2.670727 2.460219 3.776622 4.222990 3.678514 18 H 2.487011 2.730810 4.648977 4.876563 4.053557 19 H 3.749706 3.465649 4.232048 4.921163 4.591615 11 12 13 14 15 11 H 0.000000 12 H 2.516492 0.000000 13 H 4.299209 2.492569 0.000000 14 C 2.692833 4.503180 5.250124 0.000000 15 H 2.512353 4.671739 5.873309 1.080832 0.000000 16 H 3.771531 5.479446 5.933877 1.081175 1.803255 17 C 4.662406 5.302012 4.538157 2.976617 4.056812 18 H 5.602236 5.935819 4.726442 4.055176 5.135649 19 H 4.955470 5.986181 5.513056 2.746883 3.775240 16 17 18 19 16 H 0.000000 17 C 2.750066 0.000000 18 H 3.775054 1.079285 0.000000 19 H 2.149269 1.079300 1.799093 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 16 0 -1.397992 0.372153 -0.788970 2 8 0 -2.759178 0.485969 -0.366801 3 8 0 -0.652277 -0.838339 -1.168357 4 6 0 1.051819 0.913762 0.359735 5 6 0 1.559966 -0.376526 -0.179686 6 1 0 -0.622712 1.762514 1.495746 7 6 0 -0.205169 0.821885 1.131453 8 6 0 0.679613 -1.554058 0.052901 9 6 0 -0.121498 -1.598666 1.186150 10 6 0 -0.571846 -0.375709 1.729751 11 1 0 0.884427 -2.453391 -0.530803 12 1 0 -0.515233 -2.539038 1.558778 13 1 0 -1.305852 -0.387600 2.538135 14 6 0 2.730793 -0.514142 -0.816457 15 1 0 3.087272 -1.455092 -1.211089 16 1 0 3.417723 0.303312 -0.986264 17 6 0 1.676505 2.086532 0.176125 18 1 0 1.315134 3.021421 0.576436 19 1 0 2.597660 2.193925 -0.375988 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5588766 0.9422309 0.8590289 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 347.7650660515 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 2 away from rest of molecule opt TS 1-2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000097 0.000028 0.000047 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644062030233E-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 16 0.000000037 0.000008893 0.000010053 2 8 -0.000000207 0.000002624 0.000001187 3 8 0.000004366 -0.000020928 0.000003248 4 6 -0.000002906 0.000000507 0.000002189 5 6 0.000009437 0.000004287 0.000001338 6 1 -0.000001025 -0.000000749 -0.000000147 7 6 0.000000176 0.000007117 -0.000005446 8 6 0.000003319 0.000002123 -0.000008390 9 6 -0.000014770 0.000006316 -0.000000377 10 6 0.000000490 -0.000011299 -0.000003470 11 1 -0.000000657 -0.000000755 0.000000032 12 1 0.000000082 -0.000000116 0.000000380 13 1 0.000000830 -0.000000394 0.000000634 14 6 0.000001170 -0.000000009 -0.000000671 15 1 0.000000072 0.000000159 0.000000026 16 1 -0.000000015 0.000000044 -0.000000520 17 6 -0.000000618 0.000001863 -0.000000025 18 1 0.000000096 0.000000111 0.000000061 19 1 0.000000122 0.000000206 -0.000000102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020928 RMS 0.000004873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012378 RMS 0.000002888 Search for a saddle point. Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02957 0.00115 0.00690 0.00964 0.01035 Eigenvalues --- 0.01585 0.01649 0.01799 0.01903 0.01946 Eigenvalues --- 0.02183 0.02411 0.02440 0.03032 0.03891 Eigenvalues --- 0.04361 0.04423 0.04485 0.05476 0.06005 Eigenvalues --- 0.06632 0.07530 0.08531 0.08591 0.09840 Eigenvalues --- 0.10394 0.10709 0.10723 0.10834 0.12730 Eigenvalues --- 0.14618 0.15149 0.17327 0.25877 0.26020 Eigenvalues --- 0.26743 0.26848 0.26934 0.27595 0.27936 Eigenvalues --- 0.28043 0.33450 0.35441 0.37075 0.39573 Eigenvalues --- 0.45396 0.50991 0.56787 0.62793 0.75402 Eigenvalues --- 0.76305 Eigenvectors required to have negative eigenvalues: R4 R3 D44 D45 D27 1 -0.74025 -0.37837 0.16977 0.15587 -0.15485 D18 D38 D39 D21 D30 1 0.15195 -0.15099 -0.13586 0.13206 -0.12684 RFO step: Lambda0=3.152492260D-09 Lambda=-1.36414627D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016628 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70172 0.00000 0.00000 0.00000 0.00000 2.70172 R2 2.78073 0.00001 0.00000 -0.00001 -0.00001 2.78072 R3 4.35585 -0.00001 0.00000 0.00006 0.00006 4.35592 R4 3.67291 -0.00001 0.00000 0.00014 0.00014 3.67304 R5 2.81184 0.00000 0.00000 0.00001 0.00001 2.81185 R6 2.79271 0.00000 0.00000 -0.00001 -0.00001 2.79270 R7 2.53486 0.00000 0.00000 0.00000 0.00000 2.53487 R8 2.81290 0.00001 0.00000 0.00002 0.00002 2.81292 R9 2.53199 0.00000 0.00000 0.00000 0.00000 2.53199 R10 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R11 2.62301 0.00001 0.00000 -0.00001 -0.00001 2.62300 R12 2.62395 0.00001 0.00000 -0.00002 -0.00002 2.62392 R13 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R14 2.66842 -0.00001 0.00000 0.00001 0.00001 2.66843 R15 2.05118 0.00000 0.00000 0.00000 0.00000 2.05119 R16 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R17 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R18 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R19 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R20 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 A1 2.24479 0.00000 0.00000 0.00005 0.00005 2.24484 A2 1.80405 0.00000 0.00000 -0.00007 -0.00007 1.80398 A3 1.68410 0.00000 0.00000 0.00006 0.00006 1.68416 A4 2.08082 0.00000 0.00000 -0.00005 -0.00005 2.08077 A5 2.01072 0.00000 0.00000 0.00002 0.00002 2.01073 A6 2.15254 0.00000 0.00000 0.00000 0.00000 2.15254 A7 2.11992 0.00000 0.00000 -0.00002 -0.00002 2.11990 A8 2.01237 0.00000 0.00000 0.00000 0.00000 2.01237 A9 2.16491 0.00000 0.00000 0.00000 0.00000 2.16491 A10 2.10577 0.00000 0.00000 0.00000 0.00000 2.10577 A11 1.58802 0.00001 0.00000 0.00004 0.00004 1.58806 A12 1.82162 0.00000 0.00000 -0.00001 -0.00001 1.82161 A13 1.62490 -0.00001 0.00000 -0.00008 -0.00008 1.62481 A14 2.03308 0.00000 0.00000 0.00001 0.00001 2.03309 A15 2.09835 0.00000 0.00000 0.00001 0.00001 2.09835 A16 2.09269 0.00000 0.00000 0.00000 0.00000 2.09270 A17 1.58659 0.00001 0.00000 0.00011 0.00011 1.58670 A18 1.70045 -0.00001 0.00000 -0.00022 -0.00022 1.70023 A19 1.66692 0.00000 0.00000 -0.00001 -0.00001 1.66691 A20 2.08767 0.00000 0.00000 0.00005 0.00005 2.08772 A21 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 A22 2.11557 0.00000 0.00000 -0.00002 -0.00002 2.11555 A23 2.06051 0.00000 0.00000 0.00002 0.00002 2.06053 A24 2.11449 0.00000 0.00000 0.00000 0.00000 2.11448 A25 2.09726 0.00000 0.00000 -0.00001 -0.00001 2.09725 A26 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A27 2.10141 0.00000 0.00000 0.00001 0.00001 2.10142 A28 2.08282 0.00000 0.00000 0.00000 0.00000 2.08281 A29 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A30 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A31 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A32 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A33 2.15853 0.00000 0.00000 0.00000 0.00000 2.15853 A34 1.97068 0.00000 0.00000 0.00000 0.00000 1.97067 D1 -1.85548 0.00000 0.00000 -0.00030 -0.00030 -1.85578 D2 0.11446 0.00000 0.00000 -0.00032 -0.00032 0.11414 D3 -2.95052 0.00000 0.00000 0.00023 0.00023 -2.95029 D4 -0.89622 0.00000 0.00000 0.00025 0.00025 -0.89597 D5 1.23230 0.00000 0.00000 0.00023 0.00023 1.23252 D6 1.02408 0.00000 0.00000 0.00018 0.00018 1.02426 D7 3.07838 0.00000 0.00000 0.00020 0.00020 3.07857 D8 -1.07629 0.00000 0.00000 0.00017 0.00017 -1.07611 D9 -1.19722 0.00000 0.00000 0.00032 0.00032 -1.19690 D10 0.89772 0.00000 0.00000 0.00037 0.00037 0.89809 D11 3.03611 0.00000 0.00000 0.00030 0.00030 3.03641 D12 0.07308 0.00000 0.00000 -0.00019 -0.00019 0.07289 D13 -3.05061 0.00000 0.00000 -0.00027 -0.00027 -3.05087 D14 -3.07359 0.00000 0.00000 -0.00023 -0.00023 -3.07382 D15 0.08591 0.00000 0.00000 -0.00031 -0.00031 0.08560 D16 -1.23063 0.00000 0.00000 0.00013 0.00013 -1.23050 D17 -3.09140 0.00000 0.00000 0.00011 0.00011 -3.09129 D18 0.41286 0.00000 0.00000 0.00006 0.00006 0.41292 D19 1.91594 0.00000 0.00000 0.00017 0.00017 1.91611 D20 0.05517 0.00000 0.00000 0.00015 0.00015 0.05532 D21 -2.72376 0.00000 0.00000 0.00010 0.00010 -2.72366 D22 -3.12881 0.00000 0.00000 0.00001 0.00001 -3.12881 D23 -0.00051 0.00000 0.00000 0.00001 0.00001 -0.00050 D24 0.00739 0.00000 0.00000 -0.00004 -0.00004 0.00735 D25 3.13570 0.00000 0.00000 -0.00004 -0.00004 3.13566 D26 1.19436 0.00000 0.00000 0.00008 0.00008 1.19444 D27 -0.53481 0.00000 0.00000 0.00026 0.00026 -0.53455 D28 2.88147 0.00000 0.00000 0.00013 0.00013 2.88160 D29 -1.96448 0.00000 0.00000 0.00016 0.00016 -1.96432 D30 2.58953 0.00000 0.00000 0.00034 0.00034 2.58987 D31 -0.27737 0.00000 0.00000 0.00021 0.00021 -0.27717 D32 -3.13331 0.00000 0.00000 0.00002 0.00002 -3.13329 D33 0.01140 0.00000 0.00000 0.00002 0.00002 0.01142 D34 0.02710 0.00000 0.00000 -0.00007 -0.00007 0.02704 D35 -3.11137 0.00000 0.00000 -0.00007 -0.00007 -3.11144 D36 1.15301 0.00000 0.00000 0.00002 0.00002 1.15303 D37 -1.85253 0.00000 0.00000 0.00001 0.00001 -1.85252 D38 -0.46932 0.00000 0.00000 0.00002 0.00002 -0.46931 D39 2.80833 0.00000 0.00000 0.00001 0.00001 2.80833 D40 3.04729 0.00000 0.00000 -0.00004 -0.00004 3.04725 D41 0.04176 0.00000 0.00000 -0.00005 -0.00005 0.04171 D42 -1.15132 -0.00001 0.00000 -0.00020 -0.00020 -1.15152 D43 1.83216 0.00000 0.00000 -0.00014 -0.00014 1.83202 D44 0.51204 0.00000 0.00000 -0.00019 -0.00019 0.51185 D45 -2.78766 0.00000 0.00000 -0.00013 -0.00013 -2.78779 D46 -2.91549 0.00000 0.00000 -0.00004 -0.00004 -2.91554 D47 0.06799 0.00000 0.00000 0.00002 0.00002 0.06800 D48 -0.00410 0.00000 0.00000 0.00005 0.00005 -0.00405 D49 3.00289 0.00000 0.00000 0.00006 0.00006 3.00295 D50 -2.98920 0.00000 0.00000 -0.00001 -0.00001 -2.98921 D51 0.01779 0.00000 0.00000 0.00000 0.00000 0.01779 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000686 0.001800 YES RMS Displacement 0.000166 0.001200 YES Predicted change in Energy=-5.244444D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4297 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4715 -DE/DX = 0.0 ! ! R3 R(1,7) 2.305 -DE/DX = 0.0 ! ! R4 R(3,8) 1.9436 -DE/DX = 0.0 ! ! R5 R(4,5) 1.488 -DE/DX = 0.0 ! ! R6 R(4,7) 1.4778 -DE/DX = 0.0 ! ! R7 R(4,17) 1.3414 -DE/DX = 0.0 ! ! R8 R(5,8) 1.4885 -DE/DX = 0.0 ! ! R9 R(5,14) 1.3399 -DE/DX = 0.0 ! ! R10 R(6,7) 1.0917 -DE/DX = 0.0 ! ! R11 R(7,10) 1.388 -DE/DX = 0.0 ! ! R12 R(8,9) 1.3885 -DE/DX = 0.0 ! ! R13 R(8,11) 1.0915 -DE/DX = 0.0 ! ! R14 R(9,10) 1.4121 -DE/DX = 0.0 ! ! R15 R(9,12) 1.0854 -DE/DX = 0.0 ! ! R16 R(10,13) 1.092 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0808 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0812 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0793 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0793 -DE/DX = 0.0 ! ! A1 A(2,1,3) 128.6169 -DE/DX = 0.0 ! ! A2 A(2,1,7) 103.3644 -DE/DX = 0.0 ! ! A3 A(3,1,7) 96.4916 -DE/DX = 0.0 ! ! A4 A(1,3,8) 119.2219 -DE/DX = 0.0 ! ! A5 A(5,4,7) 115.2055 -DE/DX = 0.0 ! ! A6 A(5,4,17) 123.3316 -DE/DX = 0.0 ! ! A7 A(7,4,17) 121.4622 -DE/DX = 0.0 ! ! A8 A(4,5,8) 115.3001 -DE/DX = 0.0 ! ! A9 A(4,5,14) 124.04 -DE/DX = 0.0 ! ! A10 A(8,5,14) 120.6518 -DE/DX = 0.0 ! ! A11 A(1,7,4) 90.9867 -DE/DX = 0.0 ! ! A12 A(1,7,6) 104.371 -DE/DX = 0.0 ! ! A13 A(1,7,10) 93.0998 -DE/DX = 0.0 ! ! A14 A(4,7,6) 116.487 -DE/DX = 0.0 ! ! A15 A(4,7,10) 120.2264 -DE/DX = 0.0 ! ! A16 A(6,7,10) 119.9024 -DE/DX = 0.0 ! ! A17 A(3,8,5) 90.9051 -DE/DX = 0.0 ! ! A18 A(3,8,9) 97.4285 -DE/DX = 0.0 ! ! A19 A(3,8,11) 95.5072 -DE/DX = 0.0 ! ! A20 A(5,8,9) 119.6146 -DE/DX = 0.0 ! ! A21 A(5,8,11) 117.2095 -DE/DX = 0.0 ! ! A22 A(9,8,11) 121.2134 -DE/DX = 0.0 ! ! A23 A(8,9,10) 118.0585 -DE/DX = 0.0 ! ! A24 A(8,9,12) 121.1512 -DE/DX = 0.0 ! ! A25 A(10,9,12) 120.164 -DE/DX = 0.0 ! ! A26 A(7,10,9) 119.8056 -DE/DX = 0.0 ! ! A27 A(7,10,13) 120.4022 -DE/DX = 0.0 ! ! A28 A(9,10,13) 119.3367 -DE/DX = 0.0 ! ! A29 A(5,14,15) 123.4457 -DE/DX = 0.0 ! ! A30 A(5,14,16) 123.5168 -DE/DX = 0.0 ! ! A31 A(15,14,16) 113.0373 -DE/DX = 0.0 ! ! A32 A(4,17,18) 123.41 -DE/DX = 0.0 ! ! A33 A(4,17,19) 123.6747 -DE/DX = 0.0 ! ! A34 A(18,17,19) 112.9115 -DE/DX = 0.0 ! ! D1 D(2,1,3,8) -106.3113 -DE/DX = 0.0 ! ! D2 D(7,1,3,8) 6.558 -DE/DX = 0.0 ! ! D3 D(2,1,7,4) -169.0524 -DE/DX = 0.0 ! ! D4 D(2,1,7,6) -51.3498 -DE/DX = 0.0 ! ! D5 D(2,1,7,10) 70.6054 -DE/DX = 0.0 ! ! D6 D(3,1,7,4) 58.6754 -DE/DX = 0.0 ! ! D7 D(3,1,7,6) 176.3779 -DE/DX = 0.0 ! ! D8 D(3,1,7,10) -61.6668 -DE/DX = 0.0 ! ! D9 D(1,3,8,5) -68.5955 -DE/DX = 0.0 ! ! D10 D(1,3,8,9) 51.4354 -DE/DX = 0.0 ! ! D11 D(1,3,8,11) 173.9563 -DE/DX = 0.0 ! ! D12 D(7,4,5,8) 4.1871 -DE/DX = 0.0 ! ! D13 D(7,4,5,14) -174.7868 -DE/DX = 0.0 ! ! D14 D(17,4,5,8) -176.1039 -DE/DX = 0.0 ! ! D15 D(17,4,5,14) 4.9222 -DE/DX = 0.0 ! ! D16 D(5,4,7,1) -70.5098 -DE/DX = 0.0 ! ! D17 D(5,4,7,6) -177.1242 -DE/DX = 0.0 ! ! D18 D(5,4,7,10) 23.6551 -DE/DX = 0.0 ! ! D19 D(17,4,7,1) 109.7752 -DE/DX = 0.0 ! ! D20 D(17,4,7,6) 3.1608 -DE/DX = 0.0 ! ! D21 D(17,4,7,10) -156.0599 -DE/DX = 0.0 ! ! D22 D(5,4,17,18) -179.2679 -DE/DX = 0.0 ! ! D23 D(5,4,17,19) -0.029 -DE/DX = 0.0 ! ! D24 D(7,4,17,18) 0.4235 -DE/DX = 0.0 ! ! D25 D(7,4,17,19) 179.6624 -DE/DX = 0.0 ! ! D26 D(4,5,8,3) 68.432 -DE/DX = 0.0 ! ! D27 D(4,5,8,9) -30.6423 -DE/DX = 0.0 ! ! D28 D(4,5,8,11) 165.0961 -DE/DX = 0.0 ! ! D29 D(14,5,8,3) -112.5564 -DE/DX = 0.0 ! ! D30 D(14,5,8,9) 148.3693 -DE/DX = 0.0 ! ! D31 D(14,5,8,11) -15.8923 -DE/DX = 0.0 ! ! D32 D(4,5,14,15) -179.5254 -DE/DX = 0.0 ! ! D33 D(4,5,14,16) 0.6532 -DE/DX = 0.0 ! ! D34 D(8,5,14,15) 1.553 -DE/DX = 0.0 ! ! D35 D(8,5,14,16) -178.2684 -DE/DX = 0.0 ! ! D36 D(1,7,10,9) 66.0625 -DE/DX = 0.0 ! ! D37 D(1,7,10,13) -106.1422 -DE/DX = 0.0 ! ! D38 D(4,7,10,9) -26.8901 -DE/DX = 0.0 ! ! D39 D(4,7,10,13) 160.9052 -DE/DX = 0.0 ! ! D40 D(6,7,10,9) 174.5971 -DE/DX = 0.0 ! ! D41 D(6,7,10,13) 2.3924 -DE/DX = 0.0 ! ! D42 D(3,8,9,10) -65.9659 -DE/DX = 0.0 ! ! D43 D(3,8,9,12) 104.9748 -DE/DX = 0.0 ! ! D44 D(5,8,9,10) 29.3379 -DE/DX = 0.0 ! ! D45 D(5,8,9,12) -159.7214 -DE/DX = 0.0 ! ! D46 D(11,8,9,10) -167.0453 -DE/DX = 0.0 ! ! D47 D(11,8,9,12) 3.8954 -DE/DX = 0.0 ! ! D48 D(8,9,10,7) -0.2352 -DE/DX = 0.0 ! ! D49 D(8,9,10,13) 172.0529 -DE/DX = 0.0 ! ! D50 D(12,9,10,7) -171.2686 -DE/DX = 0.0 ! ! D51 D(12,9,10,13) 1.0194 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.433143 0.328763 -0.742136 2 8 0 -2.794181 0.291541 -0.306016 3 8 0 -0.602503 -0.772522 -1.254505 4 6 0 0.981608 0.926730 0.451953 5 6 0 1.579590 -0.254251 -0.227554 6 1 0 -0.739279 1.515877 1.679311 7 6 0 -0.256056 0.655358 1.212580 8 6 0 0.793334 -1.513864 -0.123262 9 6 0 0.010731 -1.743168 1.000559 10 6 0 -0.524490 -0.624964 1.676650 11 1 0 1.058852 -2.325677 -0.802908 12 1 0 -0.306650 -2.745941 1.268690 13 1 0 -1.246322 -0.781182 2.480977 14 6 0 2.750196 -0.231659 -0.879033 15 1 0 3.172215 -1.093834 -1.375775 16 1 0 3.371488 0.649469 -0.959948 17 6 0 1.513856 2.156762 0.396568 18 1 0 1.087482 3.011937 0.898303 19 1 0 2.417978 2.393868 -0.143093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.429689 0.000000 3 O 1.471501 2.614443 0.000000 4 C 2.759427 3.903148 2.882511 0.000000 5 C 3.111473 4.408392 2.466732 1.487962 0.000000 6 H 2.784617 3.108559 3.723273 2.194301 3.485204 7 C 2.305019 2.980028 2.871476 1.477839 2.504191 8 C 2.955584 4.020341 1.943620 2.514522 1.488523 9 C 3.068332 3.703338 2.530519 2.893429 2.487259 10 C 2.754228 3.149990 2.935904 2.485150 2.861918 11 H 3.641399 4.684292 2.318691 3.486946 2.212013 12 H 3.842683 4.230107 3.216897 3.976831 3.464847 13 H 3.413992 3.363619 3.790569 3.463752 3.949631 14 C 4.222930 5.598410 3.416739 2.498258 1.339870 15 H 4.861543 6.217839 3.790309 3.496001 2.135359 16 H 4.820246 6.210572 4.231008 2.789599 2.136354 17 C 3.650073 4.746773 3.973126 1.341392 2.491352 18 H 4.030385 4.890627 4.670413 2.135070 3.489658 19 H 4.410741 5.622536 4.514927 2.137692 2.778950 6 7 8 9 10 6 H 0.000000 7 C 1.091712 0.000000 8 C 3.844152 2.755217 0.000000 9 C 3.412418 2.422614 1.388532 0.000000 10 C 2.151591 1.388036 2.401351 1.412070 0.000000 11 H 4.914491 3.831154 1.091539 2.165726 3.398176 12 H 4.303356 3.402138 2.159979 1.085439 2.170813 13 H 2.485205 2.157107 3.388080 2.167311 1.091966 14 C 4.666417 3.768182 2.458566 3.649958 4.172502 15 H 5.607488 4.638134 2.721082 4.007939 4.816924 16 H 4.961326 4.228355 3.467987 4.567602 4.873856 17 C 2.670727 2.460219 3.776622 4.222990 3.678514 18 H 2.487011 2.730810 4.648977 4.876563 4.053557 19 H 3.749706 3.465649 4.232048 4.921163 4.591615 11 12 13 14 15 11 H 0.000000 12 H 2.516492 0.000000 13 H 4.299209 2.492569 0.000000 14 C 2.692833 4.503180 5.250124 0.000000 15 H 2.512353 4.671739 5.873309 1.080832 0.000000 16 H 3.771531 5.479446 5.933877 1.081175 1.803255 17 C 4.662406 5.302012 4.538157 2.976617 4.056812 18 H 5.602236 5.935819 4.726442 4.055176 5.135649 19 H 4.955470 5.986181 5.513056 2.746883 3.775240 16 17 18 19 16 H 0.000000 17 C 2.750066 0.000000 18 H 3.775054 1.079285 0.000000 19 H 2.149269 1.079300 1.799093 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 16 0 -1.397992 0.372153 -0.788970 2 8 0 -2.759178 0.485969 -0.366801 3 8 0 -0.652277 -0.838339 -1.168357 4 6 0 1.051819 0.913762 0.359735 5 6 0 1.559966 -0.376526 -0.179686 6 1 0 -0.622712 1.762514 1.495746 7 6 0 -0.205169 0.821885 1.131453 8 6 0 0.679613 -1.554058 0.052901 9 6 0 -0.121498 -1.598666 1.186150 10 6 0 -0.571846 -0.375709 1.729751 11 1 0 0.884427 -2.453391 -0.530803 12 1 0 -0.515233 -2.539038 1.558778 13 1 0 -1.305852 -0.387600 2.538135 14 6 0 2.730793 -0.514142 -0.816457 15 1 0 3.087272 -1.455092 -1.211089 16 1 0 3.417723 0.303312 -0.986264 17 6 0 1.676505 2.086532 0.176125 18 1 0 1.315134 3.021421 0.576436 19 1 0 2.597660 2.193925 -0.375988 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5588766 0.9422309 0.8590289 ********************************************************************** 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 -- -1.17074 -1.10936 -1.07008 -1.01843 -0.99499 Alpha occ. eigenvalues -- -0.90239 -0.85086 -0.77492 -0.74984 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58617 -0.54764 Alpha occ. eigenvalues -- -0.54386 -0.52822 -0.52117 -0.51493 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43760 -0.42662 Alpha occ. eigenvalues -- -0.40589 -0.37555 -0.35054 -0.31414 Alpha virt. eigenvalues -- -0.03286 -0.01503 0.01498 0.02436 0.04755 Alpha virt. eigenvalues -- 0.07910 0.09706 0.13078 0.13465 0.14825 Alpha virt. eigenvalues -- 0.16324 0.16933 0.18462 0.19321 0.20273 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22192 0.22623 0.23368 0.26995 0.28008 Alpha virt. eigenvalues -- 0.28577 0.29137 0.32244 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.810122 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.628700 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.624157 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.900552 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.008081 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.828590 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.349730 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.877096 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.353812 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.996805 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.854866 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.827415 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.853441 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.327593 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841808 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839669 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.400785 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838674 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.838103 Mulliken charges: 1 1 S 1.189878 2 O -0.628700 3 O -0.624157 4 C 0.099448 5 C -0.008081 6 H 0.171410 7 C -0.349730 8 C 0.122904 9 C -0.353812 10 C 0.003195 11 H 0.145134 12 H 0.172585 13 H 0.146559 14 C -0.327593 15 H 0.158192 16 H 0.160331 17 C -0.400785 18 H 0.161326 19 H 0.161897 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.189878 2 O -0.628700 3 O -0.624157 4 C 0.099448 5 C -0.008081 7 C -0.178320 8 C 0.268038 9 C -0.181226 10 C 0.149754 14 C -0.009071 17 C -0.077563 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4724 Y= 0.3397 Z= 0.0814 Tot= 2.4970 N-N= 3.477650660515D+02 E-N=-6.237577614721D+02 KE=-3.449014758670D+01 1|1| IMPERIAL COLLEGE-CHWS-277|FTS|RPM6|ZDO|C8H8O2S1|CT1515|16-Dec-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|S,-1.4331431885,0.3287634083,-0. 7421360511|O,-2.7941805717,0.2915413652,-0.3060155242|O,-0.6025030628, -0.7725220663,-1.2545054138|C,0.9816084099,0.926730266,0.4519531764|C, 1.5795903751,-0.254251491,-0.2275542652|H,-0.739279282,1.5158772855,1. 6793112159|C,-0.2560563009,0.6553584177,1.2125795557|C,0.7933336902,-1 .5138638982,-0.1232623449|C,0.0107311892,-1.7431681313,1.0005594247|C, -0.5244901022,-0.6249641165,1.6766498441|H,1.0588515434,-2.3256767275, -0.8029080953|H,-0.3066500186,-2.7459409023,1.2686897256|H,-1.24632240 06,-0.7811824936,2.4809774825|C,2.7501958623,-0.2316591142,-0.87903271 78|H,3.1722146483,-1.0938335548,-1.375774558|H,3.3714878837,0.64946933 93,-0.9599475778|C,1.5138562478,2.1567620912,0.3965682626|H,1.08748152 59,3.0119365168,0.898302859|H,2.4179775516,2.3938678057,-0.1430929985| |Version=EM64W-G09RevD.01|State=1-A|HF=0.0064406|RMSD=5.789e-009|RMSF= 4.873e-006|Dipole=0.9601664,0.2031417,0.0436769|PG=C01 [X(C8H8O2S1)]|| @ GARBAGE IN, GARBAGE OUT Job cpu time: 0 days 0 hours 0 minutes 51.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Dec 16 20:20:30 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 2 away from rest of molecule opt TS 1-2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,-1.4331431885,0.3287634083,-0.7421360511 O,0,-2.7941805717,0.2915413652,-0.3060155242 O,0,-0.6025030628,-0.7725220663,-1.2545054138 C,0,0.9816084099,0.926730266,0.4519531764 C,0,1.5795903751,-0.254251491,-0.2275542652 H,0,-0.739279282,1.5158772855,1.6793112159 C,0,-0.2560563009,0.6553584177,1.2125795557 C,0,0.7933336902,-1.5138638982,-0.1232623449 C,0,0.0107311892,-1.7431681313,1.0005594247 C,0,-0.5244901022,-0.6249641165,1.6766498441 H,0,1.0588515434,-2.3256767275,-0.8029080953 H,0,-0.3066500186,-2.7459409023,1.2686897256 H,0,-1.2463224006,-0.7811824936,2.4809774825 C,0,2.7501958623,-0.2316591142,-0.8790327178 H,0,3.1722146483,-1.0938335548,-1.375774558 H,0,3.3714878837,0.6494693393,-0.9599475778 C,0,1.5138562478,2.1567620912,0.3965682626 H,0,1.0874815259,3.0119365168,0.898302859 H,0,2.4179775516,2.3938678057,-0.1430929985 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4297 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4715 calculate D2E/DX2 analytically ! ! R3 R(1,7) 2.305 calculate D2E/DX2 analytically ! ! R4 R(3,8) 1.9436 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.488 calculate D2E/DX2 analytically ! ! R6 R(4,7) 1.4778 calculate D2E/DX2 analytically ! ! R7 R(4,17) 1.3414 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.4885 calculate D2E/DX2 analytically ! ! R9 R(5,14) 1.3399 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.0917 calculate D2E/DX2 analytically ! ! R11 R(7,10) 1.388 calculate D2E/DX2 analytically ! ! R12 R(8,9) 1.3885 calculate D2E/DX2 analytically ! ! R13 R(8,11) 1.0915 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.4121 calculate D2E/DX2 analytically ! ! R15 R(9,12) 1.0854 calculate D2E/DX2 analytically ! ! R16 R(10,13) 1.092 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0808 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0812 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0793 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0793 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 128.6169 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 103.3644 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 96.4916 calculate D2E/DX2 analytically ! ! A4 A(1,3,8) 119.2219 calculate D2E/DX2 analytically ! ! A5 A(5,4,7) 115.2055 calculate D2E/DX2 analytically ! ! A6 A(5,4,17) 123.3316 calculate D2E/DX2 analytically ! ! A7 A(7,4,17) 121.4622 calculate D2E/DX2 analytically ! ! A8 A(4,5,8) 115.3001 calculate D2E/DX2 analytically ! ! A9 A(4,5,14) 124.04 calculate D2E/DX2 analytically ! ! A10 A(8,5,14) 120.6518 calculate D2E/DX2 analytically ! ! A11 A(1,7,4) 90.9867 calculate D2E/DX2 analytically ! ! A12 A(1,7,6) 104.371 calculate D2E/DX2 analytically ! ! A13 A(1,7,10) 93.0998 calculate D2E/DX2 analytically ! ! A14 A(4,7,6) 116.487 calculate D2E/DX2 analytically ! ! A15 A(4,7,10) 120.2264 calculate D2E/DX2 analytically ! ! A16 A(6,7,10) 119.9024 calculate D2E/DX2 analytically ! ! A17 A(3,8,5) 90.9051 calculate D2E/DX2 analytically ! ! A18 A(3,8,9) 97.4285 calculate D2E/DX2 analytically ! ! A19 A(3,8,11) 95.5072 calculate D2E/DX2 analytically ! ! A20 A(5,8,9) 119.6146 calculate D2E/DX2 analytically ! ! A21 A(5,8,11) 117.2095 calculate D2E/DX2 analytically ! ! A22 A(9,8,11) 121.2134 calculate D2E/DX2 analytically ! ! A23 A(8,9,10) 118.0585 calculate D2E/DX2 analytically ! ! A24 A(8,9,12) 121.1512 calculate D2E/DX2 analytically ! ! A25 A(10,9,12) 120.164 calculate D2E/DX2 analytically ! ! A26 A(7,10,9) 119.8056 calculate D2E/DX2 analytically ! ! A27 A(7,10,13) 120.4022 calculate D2E/DX2 analytically ! ! A28 A(9,10,13) 119.3367 calculate D2E/DX2 analytically ! ! A29 A(5,14,15) 123.4457 calculate D2E/DX2 analytically ! ! A30 A(5,14,16) 123.5168 calculate D2E/DX2 analytically ! ! A31 A(15,14,16) 113.0373 calculate D2E/DX2 analytically ! ! A32 A(4,17,18) 123.41 calculate D2E/DX2 analytically ! ! A33 A(4,17,19) 123.6747 calculate D2E/DX2 analytically ! ! A34 A(18,17,19) 112.9115 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,8) -106.3113 calculate D2E/DX2 analytically ! ! D2 D(7,1,3,8) 6.558 calculate D2E/DX2 analytically ! ! D3 D(2,1,7,4) -169.0524 calculate D2E/DX2 analytically ! ! D4 D(2,1,7,6) -51.3498 calculate D2E/DX2 analytically ! ! D5 D(2,1,7,10) 70.6054 calculate D2E/DX2 analytically ! ! D6 D(3,1,7,4) 58.6754 calculate D2E/DX2 analytically ! ! D7 D(3,1,7,6) 176.3779 calculate D2E/DX2 analytically ! ! D8 D(3,1,7,10) -61.6668 calculate D2E/DX2 analytically ! ! D9 D(1,3,8,5) -68.5955 calculate D2E/DX2 analytically ! ! D10 D(1,3,8,9) 51.4354 calculate D2E/DX2 analytically ! ! D11 D(1,3,8,11) 173.9563 calculate D2E/DX2 analytically ! ! D12 D(7,4,5,8) 4.1871 calculate D2E/DX2 analytically ! ! D13 D(7,4,5,14) -174.7868 calculate D2E/DX2 analytically ! ! D14 D(17,4,5,8) -176.1039 calculate D2E/DX2 analytically ! ! D15 D(17,4,5,14) 4.9222 calculate D2E/DX2 analytically ! ! D16 D(5,4,7,1) -70.5098 calculate D2E/DX2 analytically ! ! D17 D(5,4,7,6) -177.1242 calculate D2E/DX2 analytically ! ! D18 D(5,4,7,10) 23.6551 calculate D2E/DX2 analytically ! ! D19 D(17,4,7,1) 109.7752 calculate D2E/DX2 analytically ! ! D20 D(17,4,7,6) 3.1608 calculate D2E/DX2 analytically ! ! D21 D(17,4,7,10) -156.0599 calculate D2E/DX2 analytically ! ! D22 D(5,4,17,18) -179.2679 calculate D2E/DX2 analytically ! ! D23 D(5,4,17,19) -0.029 calculate D2E/DX2 analytically ! ! D24 D(7,4,17,18) 0.4235 calculate D2E/DX2 analytically ! ! D25 D(7,4,17,19) 179.6624 calculate D2E/DX2 analytically ! ! D26 D(4,5,8,3) 68.432 calculate D2E/DX2 analytically ! ! D27 D(4,5,8,9) -30.6423 calculate D2E/DX2 analytically ! ! D28 D(4,5,8,11) 165.0961 calculate D2E/DX2 analytically ! ! D29 D(14,5,8,3) -112.5564 calculate D2E/DX2 analytically ! ! D30 D(14,5,8,9) 148.3693 calculate D2E/DX2 analytically ! ! D31 D(14,5,8,11) -15.8923 calculate D2E/DX2 analytically ! ! D32 D(4,5,14,15) -179.5254 calculate D2E/DX2 analytically ! ! D33 D(4,5,14,16) 0.6532 calculate D2E/DX2 analytically ! ! D34 D(8,5,14,15) 1.553 calculate D2E/DX2 analytically ! ! D35 D(8,5,14,16) -178.2684 calculate D2E/DX2 analytically ! ! D36 D(1,7,10,9) 66.0625 calculate D2E/DX2 analytically ! ! D37 D(1,7,10,13) -106.1422 calculate D2E/DX2 analytically ! ! D38 D(4,7,10,9) -26.8901 calculate D2E/DX2 analytically ! ! D39 D(4,7,10,13) 160.9052 calculate D2E/DX2 analytically ! ! D40 D(6,7,10,9) 174.5971 calculate D2E/DX2 analytically ! ! D41 D(6,7,10,13) 2.3924 calculate D2E/DX2 analytically ! ! D42 D(3,8,9,10) -65.9659 calculate D2E/DX2 analytically ! ! D43 D(3,8,9,12) 104.9748 calculate D2E/DX2 analytically ! ! D44 D(5,8,9,10) 29.3379 calculate D2E/DX2 analytically ! ! D45 D(5,8,9,12) -159.7214 calculate D2E/DX2 analytically ! ! D46 D(11,8,9,10) -167.0453 calculate D2E/DX2 analytically ! ! D47 D(11,8,9,12) 3.8954 calculate D2E/DX2 analytically ! ! D48 D(8,9,10,7) -0.2352 calculate D2E/DX2 analytically ! ! D49 D(8,9,10,13) 172.0529 calculate D2E/DX2 analytically ! ! D50 D(12,9,10,7) -171.2686 calculate D2E/DX2 analytically ! ! D51 D(12,9,10,13) 1.0194 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 16 0 -1.433143 0.328763 -0.742136 2 8 0 -2.794181 0.291541 -0.306016 3 8 0 -0.602503 -0.772522 -1.254505 4 6 0 0.981608 0.926730 0.451953 5 6 0 1.579590 -0.254251 -0.227554 6 1 0 -0.739279 1.515877 1.679311 7 6 0 -0.256056 0.655358 1.212580 8 6 0 0.793334 -1.513864 -0.123262 9 6 0 0.010731 -1.743168 1.000559 10 6 0 -0.524490 -0.624964 1.676650 11 1 0 1.058852 -2.325677 -0.802908 12 1 0 -0.306650 -2.745941 1.268690 13 1 0 -1.246322 -0.781182 2.480977 14 6 0 2.750196 -0.231659 -0.879033 15 1 0 3.172215 -1.093834 -1.375775 16 1 0 3.371488 0.649469 -0.959948 17 6 0 1.513856 2.156762 0.396568 18 1 0 1.087482 3.011937 0.898303 19 1 0 2.417978 2.393868 -0.143093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.429689 0.000000 3 O 1.471501 2.614443 0.000000 4 C 2.759427 3.903148 2.882511 0.000000 5 C 3.111473 4.408392 2.466732 1.487962 0.000000 6 H 2.784617 3.108559 3.723273 2.194301 3.485204 7 C 2.305019 2.980028 2.871476 1.477839 2.504191 8 C 2.955584 4.020341 1.943620 2.514522 1.488523 9 C 3.068332 3.703338 2.530519 2.893429 2.487259 10 C 2.754228 3.149990 2.935904 2.485150 2.861918 11 H 3.641399 4.684292 2.318691 3.486946 2.212013 12 H 3.842683 4.230107 3.216897 3.976831 3.464847 13 H 3.413992 3.363619 3.790569 3.463752 3.949631 14 C 4.222930 5.598410 3.416739 2.498258 1.339870 15 H 4.861543 6.217839 3.790309 3.496001 2.135359 16 H 4.820246 6.210572 4.231008 2.789599 2.136354 17 C 3.650073 4.746773 3.973126 1.341392 2.491352 18 H 4.030385 4.890627 4.670413 2.135070 3.489658 19 H 4.410741 5.622536 4.514927 2.137692 2.778950 6 7 8 9 10 6 H 0.000000 7 C 1.091712 0.000000 8 C 3.844152 2.755217 0.000000 9 C 3.412418 2.422614 1.388532 0.000000 10 C 2.151591 1.388036 2.401351 1.412070 0.000000 11 H 4.914491 3.831154 1.091539 2.165726 3.398176 12 H 4.303356 3.402138 2.159979 1.085439 2.170813 13 H 2.485205 2.157107 3.388080 2.167311 1.091966 14 C 4.666417 3.768182 2.458566 3.649958 4.172502 15 H 5.607488 4.638134 2.721082 4.007939 4.816924 16 H 4.961326 4.228355 3.467987 4.567602 4.873856 17 C 2.670727 2.460219 3.776622 4.222990 3.678514 18 H 2.487011 2.730810 4.648977 4.876563 4.053557 19 H 3.749706 3.465649 4.232048 4.921163 4.591615 11 12 13 14 15 11 H 0.000000 12 H 2.516492 0.000000 13 H 4.299209 2.492569 0.000000 14 C 2.692833 4.503180 5.250124 0.000000 15 H 2.512353 4.671739 5.873309 1.080832 0.000000 16 H 3.771531 5.479446 5.933877 1.081175 1.803255 17 C 4.662406 5.302012 4.538157 2.976617 4.056812 18 H 5.602236 5.935819 4.726442 4.055176 5.135649 19 H 4.955470 5.986181 5.513056 2.746883 3.775240 16 17 18 19 16 H 0.000000 17 C 2.750066 0.000000 18 H 3.775054 1.079285 0.000000 19 H 2.149269 1.079300 1.799093 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 16 0 -1.397992 0.372153 -0.788970 2 8 0 -2.759178 0.485969 -0.366801 3 8 0 -0.652277 -0.838339 -1.168357 4 6 0 1.051819 0.913762 0.359735 5 6 0 1.559966 -0.376526 -0.179686 6 1 0 -0.622712 1.762514 1.495746 7 6 0 -0.205169 0.821885 1.131453 8 6 0 0.679613 -1.554058 0.052901 9 6 0 -0.121498 -1.598666 1.186150 10 6 0 -0.571846 -0.375709 1.729751 11 1 0 0.884427 -2.453391 -0.530803 12 1 0 -0.515233 -2.539038 1.558778 13 1 0 -1.305852 -0.387600 2.538135 14 6 0 2.730793 -0.514142 -0.816457 15 1 0 3.087272 -1.455092 -1.211089 16 1 0 3.417723 0.303312 -0.986264 17 6 0 1.676505 2.086532 0.176125 18 1 0 1.315134 3.021421 0.576436 19 1 0 2.597660 2.193925 -0.375988 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5588766 0.9422309 0.8590289 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 347.7650660515 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 2 away from rest of molecule opt TS 1-2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.644062029824E-02 A.U. after 2 cycles NFock= 1 Conv=0.13D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to 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=8.24D-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=4.20D-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=6.90D-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=5.53D-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 -- -1.17074 -1.10936 -1.07008 -1.01843 -0.99499 Alpha occ. eigenvalues -- -0.90239 -0.85086 -0.77492 -0.74984 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58617 -0.54764 Alpha occ. eigenvalues -- -0.54386 -0.52822 -0.52117 -0.51493 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43760 -0.42662 Alpha occ. eigenvalues -- -0.40589 -0.37555 -0.35054 -0.31414 Alpha virt. eigenvalues -- -0.03286 -0.01503 0.01498 0.02436 0.04755 Alpha virt. eigenvalues -- 0.07910 0.09706 0.13078 0.13465 0.14825 Alpha virt. eigenvalues -- 0.16324 0.16933 0.18462 0.19321 0.20273 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22192 0.22623 0.23368 0.26995 0.28008 Alpha virt. eigenvalues -- 0.28577 0.29137 0.32244 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.810122 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.628700 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.624157 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.900552 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.008081 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.828590 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.349730 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.877096 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.353812 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.996805 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.854866 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.827415 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.853441 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.327593 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841808 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839669 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.400785 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838674 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.838103 Mulliken charges: 1 1 S 1.189878 2 O -0.628700 3 O -0.624157 4 C 0.099448 5 C -0.008081 6 H 0.171410 7 C -0.349730 8 C 0.122904 9 C -0.353812 10 C 0.003195 11 H 0.145134 12 H 0.172585 13 H 0.146559 14 C -0.327593 15 H 0.158192 16 H 0.160331 17 C -0.400785 18 H 0.161326 19 H 0.161897 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.189878 2 O -0.628700 3 O -0.624157 4 C 0.099448 5 C -0.008081 7 C -0.178320 8 C 0.268038 9 C -0.181226 10 C 0.149754 14 C -0.009071 17 C -0.077563 APT charges: 1 1 S 1.275812 2 O -0.762024 3 O -0.566575 4 C 0.219221 5 C -0.023517 6 H 0.185960 7 C -0.612513 8 C 0.339142 9 C -0.744561 10 C 0.309625 11 H 0.145195 12 H 0.217055 13 H 0.163254 14 C -0.397941 15 H 0.215828 16 H 0.166715 17 C -0.519321 18 H 0.218236 19 H 0.170383 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.275812 2 O -0.762024 3 O -0.566575 4 C 0.219221 5 C -0.023517 7 C -0.426553 8 C 0.484337 9 C -0.527506 10 C 0.472879 14 C -0.015398 17 C -0.130702 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4724 Y= 0.3397 Z= 0.0814 Tot= 2.4970 N-N= 3.477650660515D+02 E-N=-6.237577614903D+02 KE=-3.449014758381D+01 Exact polarizability: 120.743 -11.406 119.322 -18.425 3.486 76.851 Approx polarizability: 95.252 -15.569 98.085 -20.916 3.371 65.976 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 --- -453.6431 -1.0160 -0.6867 -0.2777 0.3075 0.5869 Low frequencies --- 1.4151 57.3957 91.9010 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 37.2487486 41.3768405 34.4323711 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 -- -453.6431 57.3957 91.9010 Red. masses -- 9.1999 3.7856 7.4138 Frc consts -- 1.1155 0.0073 0.0369 IR Inten -- 35.5453 0.1065 6.8368 Atom AN X Y Z X Y Z X Y Z 1 16 0.09 0.04 0.11 -0.02 0.05 0.04 0.11 -0.01 0.00 2 8 0.02 -0.04 0.02 -0.01 -0.01 0.08 0.09 0.41 -0.20 3 8 0.27 -0.16 0.27 0.00 0.09 -0.04 -0.06 -0.16 0.13 4 6 -0.01 0.02 -0.02 -0.02 -0.01 -0.06 -0.10 -0.02 0.01 5 6 -0.01 0.03 -0.04 0.04 -0.03 0.04 -0.04 0.01 -0.01 6 1 -0.11 -0.04 -0.14 0.07 -0.05 0.09 -0.06 -0.15 0.15 7 6 -0.20 -0.01 -0.32 0.04 -0.04 0.03 -0.03 -0.11 0.11 8 6 -0.35 0.17 -0.37 -0.02 -0.01 -0.08 0.03 -0.05 0.01 9 6 -0.07 0.05 0.04 -0.02 -0.04 -0.08 0.10 -0.11 0.06 10 6 0.00 -0.08 -0.01 0.03 -0.06 -0.01 0.06 -0.15 0.10 11 1 -0.28 0.10 -0.24 -0.05 0.03 -0.14 0.07 -0.03 0.00 12 1 0.24 -0.03 0.12 -0.06 -0.05 -0.14 0.18 -0.14 0.07 13 1 0.19 0.05 0.16 0.06 -0.08 0.02 0.10 -0.20 0.13 14 6 0.00 -0.02 0.02 0.16 -0.07 0.27 -0.06 0.09 -0.06 15 1 -0.04 -0.02 -0.03 0.21 -0.08 0.34 -0.01 0.12 -0.08 16 1 0.08 -0.05 0.14 0.22 -0.09 0.40 -0.11 0.13 -0.07 17 6 0.01 0.01 0.02 -0.14 0.02 -0.25 -0.25 0.04 -0.13 18 1 -0.01 0.01 -0.01 -0.18 0.04 -0.32 -0.32 0.02 -0.13 19 1 0.05 0.00 0.08 -0.20 0.03 -0.35 -0.33 0.12 -0.24 4 5 6 A A A Frequencies -- 145.8161 175.8710 223.0103 Red. masses -- 6.3130 10.7373 5.6725 Frc consts -- 0.0791 0.1957 0.1662 IR Inten -- 4.2267 6.3274 16.5083 Atom AN X Y Z X Y Z X Y Z 1 16 0.14 0.10 0.02 0.13 -0.07 -0.12 -0.04 0.11 0.05 2 8 0.09 -0.22 -0.04 0.34 0.12 0.55 -0.06 0.06 0.05 3 8 0.23 0.17 -0.06 -0.03 -0.16 -0.14 0.06 0.16 0.08 4 6 -0.04 -0.03 0.05 -0.06 0.03 0.00 -0.04 -0.09 -0.09 5 6 -0.06 -0.04 0.05 -0.04 0.02 0.03 0.10 -0.08 0.03 6 1 0.07 -0.01 0.19 -0.16 0.02 -0.15 -0.23 -0.07 -0.35 7 6 0.01 -0.01 0.14 -0.11 0.02 -0.10 -0.19 -0.08 -0.29 8 6 -0.06 -0.04 0.10 0.00 -0.01 0.04 0.20 -0.11 0.16 9 6 -0.13 -0.02 0.05 -0.14 0.01 -0.06 0.12 -0.06 0.10 10 6 -0.07 -0.01 0.09 -0.20 0.02 -0.14 -0.10 -0.05 -0.13 11 1 -0.06 -0.05 0.13 0.10 -0.03 0.11 0.21 -0.13 0.20 12 1 -0.19 -0.01 0.01 -0.19 0.02 -0.09 0.21 -0.07 0.20 13 1 -0.08 0.00 0.08 -0.33 0.04 -0.25 -0.19 -0.02 -0.21 14 6 -0.19 -0.03 -0.18 -0.05 0.07 0.01 0.06 -0.01 -0.06 15 1 -0.26 -0.03 -0.25 0.00 0.08 0.02 0.14 -0.01 0.01 16 1 -0.24 -0.02 -0.33 -0.09 0.10 -0.01 -0.06 0.06 -0.22 17 6 -0.15 -0.01 -0.17 -0.10 0.05 0.01 -0.05 -0.07 0.00 18 1 -0.16 0.01 -0.23 -0.16 0.04 -0.02 -0.18 -0.07 -0.11 19 1 -0.23 -0.01 -0.30 -0.08 0.08 0.06 0.06 -0.05 0.19 7 8 9 A A A Frequencies -- 261.7369 307.3783 329.3029 Red. masses -- 4.4654 12.7244 2.6951 Frc consts -- 0.1802 0.7083 0.1722 IR Inten -- 0.1900 57.4890 7.5412 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.08 0.14 0.18 0.30 -0.02 -0.03 -0.01 -0.04 2 8 -0.05 0.06 -0.06 0.05 -0.35 -0.06 0.00 0.03 0.02 3 8 0.03 -0.05 0.11 -0.49 -0.25 0.21 0.06 0.03 -0.01 4 6 0.10 0.00 0.07 0.00 0.00 -0.01 -0.06 -0.04 0.01 5 6 0.10 0.00 0.07 -0.03 -0.01 -0.03 -0.06 -0.03 0.01 6 1 0.15 0.04 0.09 0.06 -0.01 0.08 -0.05 0.00 0.01 7 6 0.07 0.03 0.03 0.01 0.00 -0.01 -0.04 0.00 0.02 8 6 0.07 0.01 0.01 0.05 -0.05 0.02 -0.04 -0.04 -0.01 9 6 -0.19 0.01 -0.17 0.01 -0.04 -0.03 0.00 -0.01 0.04 10 6 -0.19 0.01 -0.17 -0.06 -0.03 -0.09 0.02 -0.01 0.05 11 1 0.18 0.00 0.06 0.05 -0.03 -0.02 -0.06 -0.03 -0.01 12 1 -0.36 0.02 -0.34 -0.05 -0.04 -0.07 0.04 -0.01 0.08 13 1 -0.37 0.01 -0.33 -0.17 -0.05 -0.19 0.07 -0.02 0.10 14 6 0.04 0.10 -0.08 0.04 0.16 0.05 -0.01 0.24 0.05 15 1 0.05 0.15 -0.18 0.20 0.23 0.03 0.22 0.37 -0.03 16 1 -0.02 0.15 -0.10 -0.06 0.27 0.15 -0.18 0.42 0.17 17 6 0.06 0.00 -0.11 0.06 -0.04 -0.05 0.14 -0.17 -0.10 18 1 0.06 0.05 -0.23 0.15 -0.01 -0.03 0.37 -0.05 -0.18 19 1 0.03 -0.05 -0.17 0.04 -0.10 -0.10 0.15 -0.43 -0.15 10 11 12 A A A Frequencies -- 340.1491 402.0494 429.1335 Red. masses -- 11.7594 2.5725 3.0365 Frc consts -- 0.8016 0.2450 0.3295 IR Inten -- 81.9550 0.1842 7.8756 Atom AN X Y Z X Y Z X Y Z 1 16 0.18 -0.09 0.37 0.01 -0.01 0.02 0.00 0.00 0.01 2 8 0.04 0.01 -0.14 0.00 0.00 0.00 -0.02 0.00 -0.01 3 8 -0.13 0.00 -0.42 0.00 0.00 -0.03 -0.10 -0.03 -0.15 4 6 -0.15 0.03 -0.21 -0.03 0.12 0.08 0.11 -0.04 0.19 5 6 -0.16 0.00 -0.14 -0.07 0.12 0.03 0.12 -0.03 0.20 6 1 -0.12 0.09 -0.16 -0.14 -0.05 0.08 -0.16 -0.01 -0.21 7 6 -0.13 0.06 -0.14 -0.05 0.00 0.05 -0.07 -0.01 -0.09 8 6 0.00 -0.08 0.03 0.03 0.05 -0.02 -0.04 0.05 -0.03 9 6 -0.02 0.07 -0.01 0.14 -0.06 0.03 0.03 0.03 0.03 10 6 0.03 0.09 0.01 -0.08 -0.08 -0.10 0.05 0.01 0.06 11 1 0.02 -0.11 0.10 0.10 0.09 -0.06 -0.13 0.10 -0.13 12 1 -0.04 0.10 0.07 0.36 -0.11 0.13 0.05 0.01 0.02 13 1 0.17 0.11 0.13 -0.25 -0.17 -0.25 0.12 0.02 0.12 14 6 -0.02 0.05 0.10 -0.10 -0.09 0.04 0.00 0.02 -0.05 15 1 0.19 0.04 0.33 -0.32 -0.19 0.06 -0.22 0.11 -0.46 16 1 -0.12 0.13 0.08 0.10 -0.27 0.02 0.09 -0.02 0.13 17 6 0.03 -0.03 0.06 0.12 0.01 -0.08 -0.02 -0.01 -0.06 18 1 0.13 -0.04 0.19 0.35 0.13 -0.16 -0.27 0.08 -0.50 19 1 0.09 -0.06 0.15 0.08 -0.24 -0.20 0.12 -0.07 0.17 13 14 15 A A A Frequencies -- 454.9217 492.4486 550.1953 Red. masses -- 2.7990 3.6315 3.5549 Frc consts -- 0.3413 0.5189 0.6340 IR Inten -- 7.3073 3.6408 2.4820 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.01 0.01 -0.01 0.00 0.01 0.01 -0.01 0.01 2 8 0.00 0.00 0.00 -0.02 0.01 -0.01 0.02 -0.01 0.00 3 8 -0.01 0.00 -0.04 0.02 0.02 -0.03 0.04 0.02 0.10 4 6 0.03 -0.13 0.06 0.18 0.05 -0.01 -0.08 -0.04 0.04 5 6 0.03 -0.05 -0.13 -0.12 -0.09 0.05 -0.09 -0.06 0.03 6 1 0.10 0.09 0.01 0.14 -0.03 -0.06 -0.04 0.19 0.08 7 6 0.03 0.03 0.09 0.17 -0.01 -0.08 -0.05 0.20 0.06 8 6 -0.06 0.04 -0.06 -0.12 -0.14 0.01 0.09 -0.18 -0.11 9 6 0.13 0.12 0.10 0.02 -0.14 0.12 0.10 0.07 -0.14 10 6 -0.17 0.06 -0.02 0.04 -0.01 -0.15 0.11 0.11 -0.12 11 1 -0.16 -0.03 0.00 -0.14 -0.10 -0.03 0.12 -0.18 -0.07 12 1 0.40 0.08 0.29 0.13 -0.08 0.35 0.00 0.15 -0.02 13 1 -0.41 0.01 -0.24 -0.12 0.12 -0.29 0.14 -0.05 -0.08 14 6 0.10 0.01 -0.03 -0.11 0.08 0.07 -0.10 -0.03 0.04 15 1 0.10 0.09 -0.22 0.02 0.22 -0.12 -0.27 0.06 -0.32 16 1 0.17 0.02 0.27 -0.20 0.21 0.30 0.07 -0.09 0.40 17 6 -0.08 -0.08 0.01 0.02 0.16 0.00 -0.07 -0.06 0.03 18 1 -0.07 -0.15 0.20 -0.16 0.05 0.11 -0.26 -0.01 -0.26 19 1 -0.23 0.05 -0.19 -0.05 0.41 -0.03 0.11 -0.11 0.33 16 17 18 A A A Frequencies -- 599.2461 604.6267 721.5857 Red. masses -- 1.1494 1.4051 3.4749 Frc consts -- 0.2432 0.3026 1.0660 IR Inten -- 6.5074 4.0147 4.1196 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 3 8 0.00 0.00 0.01 0.01 0.01 0.01 0.01 0.02 0.02 4 6 0.02 0.00 0.04 -0.02 0.02 -0.08 0.18 -0.03 0.26 5 6 -0.01 0.01 0.00 -0.02 0.04 -0.09 -0.16 0.05 -0.26 6 1 -0.12 0.00 -0.14 0.08 -0.06 0.08 -0.23 -0.03 -0.33 7 6 -0.04 0.00 -0.06 0.02 -0.06 0.00 -0.03 -0.05 -0.06 8 6 0.04 -0.02 0.03 0.01 0.03 0.06 0.05 -0.05 0.01 9 6 -0.03 0.00 -0.02 -0.05 -0.03 0.03 -0.03 0.04 -0.05 10 6 0.04 0.01 0.02 -0.04 -0.03 0.04 0.00 0.00 0.07 11 1 0.08 -0.03 0.06 0.10 -0.02 0.16 0.25 -0.17 0.26 12 1 -0.11 0.02 -0.07 -0.03 -0.05 -0.01 -0.06 0.04 -0.08 13 1 0.09 0.02 0.07 -0.01 0.02 0.06 0.04 0.00 0.10 14 6 -0.01 0.00 0.00 0.03 0.01 0.00 -0.01 -0.01 0.04 15 1 -0.18 0.06 -0.30 -0.22 0.11 -0.47 0.21 -0.08 0.41 16 1 0.16 -0.08 0.30 0.32 -0.12 0.54 -0.07 0.03 -0.03 17 6 0.00 0.00 0.00 0.03 0.02 0.00 0.00 0.03 -0.03 18 1 0.30 -0.08 0.45 -0.12 0.06 -0.24 -0.21 0.10 -0.39 19 1 -0.31 0.08 -0.51 0.22 -0.04 0.30 0.04 0.01 0.02 19 20 21 A A A Frequencies -- 783.7290 824.2788 840.9547 Red. masses -- 1.3369 5.2219 3.0401 Frc consts -- 0.4838 2.0904 1.2667 IR Inten -- 115.6912 0.1224 1.2014 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.04 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 2 8 0.05 -0.01 -0.02 0.01 0.00 0.00 -0.01 0.00 0.00 3 8 -0.03 0.07 0.06 0.00 -0.01 -0.02 0.01 -0.01 0.00 4 6 -0.01 0.01 -0.02 -0.04 -0.04 0.15 0.02 -0.15 -0.03 5 6 -0.01 -0.01 -0.02 0.04 0.08 -0.15 -0.09 0.11 0.05 6 1 -0.31 -0.01 -0.36 -0.03 0.12 0.25 0.31 0.02 -0.04 7 6 0.00 -0.02 0.01 -0.06 0.21 0.02 0.12 -0.06 -0.09 8 6 -0.02 0.01 0.01 -0.09 0.10 0.14 0.04 0.18 0.03 9 6 0.06 -0.02 0.03 -0.11 -0.27 0.13 0.05 0.02 0.01 10 6 0.03 0.01 0.04 0.19 0.01 -0.24 0.06 0.02 -0.04 11 1 -0.40 0.14 -0.34 -0.16 0.19 -0.04 0.21 0.22 0.02 12 1 -0.41 0.04 -0.31 -0.25 -0.16 0.19 -0.14 -0.01 -0.29 13 1 -0.32 -0.04 -0.28 0.27 0.14 -0.14 -0.08 0.14 -0.16 14 6 0.00 0.00 -0.01 0.14 0.02 -0.06 -0.13 0.07 0.09 15 1 0.01 0.01 -0.02 0.08 -0.07 0.06 -0.40 -0.10 0.21 16 1 0.02 0.00 0.06 0.29 -0.12 -0.08 0.01 -0.10 -0.02 17 6 0.00 0.01 0.00 -0.09 -0.08 0.04 -0.04 -0.18 -0.01 18 1 0.01 0.02 -0.02 0.02 0.02 -0.13 -0.33 -0.33 0.12 19 1 0.04 -0.01 0.05 -0.11 -0.30 -0.06 -0.06 0.08 0.05 22 23 24 A A A Frequencies -- 863.5446 920.2147 945.9472 Red. masses -- 2.6206 1.4089 1.5571 Frc consts -- 1.1514 0.7029 0.8209 IR Inten -- 4.6661 4.4376 7.6778 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.08 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 2 8 -0.14 0.03 0.04 0.03 0.00 -0.01 -0.01 0.00 0.00 3 8 0.11 -0.18 -0.10 -0.02 0.04 0.01 0.01 -0.01 0.00 4 6 -0.01 0.03 0.00 0.03 0.01 0.03 0.00 0.00 0.01 5 6 0.00 -0.02 -0.02 -0.02 -0.01 -0.02 0.01 0.04 -0.01 6 1 0.05 -0.01 0.17 0.47 -0.01 0.55 0.16 -0.01 0.05 7 6 -0.02 0.02 0.02 -0.06 -0.01 -0.07 0.03 -0.04 -0.03 8 6 0.01 -0.04 -0.01 0.03 0.00 0.02 0.01 -0.14 -0.02 9 6 0.09 0.02 0.08 0.08 0.03 0.04 -0.02 0.02 0.01 10 6 0.05 -0.01 0.04 -0.08 -0.01 -0.04 -0.02 0.02 0.03 11 1 0.04 -0.12 0.12 -0.25 0.07 -0.19 -0.28 -0.07 -0.20 12 1 -0.62 0.09 -0.44 -0.28 0.05 -0.26 -0.05 0.09 0.17 13 1 -0.34 -0.07 -0.31 0.27 0.01 0.27 -0.03 0.10 0.02 14 6 0.01 -0.02 -0.01 -0.02 -0.02 0.00 0.04 0.13 0.01 15 1 0.07 0.02 -0.05 0.09 0.03 -0.01 -0.48 -0.20 0.21 16 1 -0.02 0.02 0.05 -0.09 0.06 0.08 0.44 -0.33 -0.29 17 6 0.00 0.03 0.01 0.01 0.02 0.01 -0.02 0.01 0.02 18 1 0.05 0.06 -0.04 0.03 0.05 -0.05 0.10 0.08 -0.06 19 1 0.02 -0.04 0.02 -0.04 0.00 -0.08 -0.02 -0.15 -0.02 25 26 27 A A A Frequencies -- 950.0934 981.8163 988.0970 Red. masses -- 1.5577 1.6254 1.5651 Frc consts -- 0.8285 0.9231 0.9003 IR Inten -- 3.4854 13.3250 44.2214 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.01 0.00 -0.01 -0.03 0.00 0.01 0.00 0.00 2 8 0.02 0.00 -0.01 0.07 -0.01 -0.02 -0.03 0.01 0.01 3 8 -0.01 0.02 0.01 -0.05 0.07 0.01 0.02 -0.03 0.00 4 6 -0.04 0.00 0.02 0.00 0.01 0.01 0.00 0.00 0.01 5 6 0.00 -0.01 0.01 0.02 -0.01 0.01 -0.02 0.01 -0.02 6 1 0.19 -0.03 0.00 0.20 -0.04 0.41 0.20 -0.01 0.28 7 6 0.09 -0.07 -0.07 -0.09 0.01 -0.04 -0.05 0.00 -0.04 8 6 -0.01 0.02 -0.02 -0.08 -0.02 -0.05 0.09 0.00 0.06 9 6 -0.01 0.03 -0.02 0.00 0.00 0.01 -0.09 0.01 -0.07 10 6 0.05 0.02 0.01 0.09 -0.01 0.07 0.08 0.01 0.08 11 1 0.14 -0.03 0.12 0.35 -0.21 0.41 -0.37 0.20 -0.41 12 1 0.05 0.03 0.03 -0.09 0.03 0.00 0.36 -0.04 0.25 13 1 -0.16 0.15 -0.19 -0.39 -0.10 -0.36 -0.35 -0.03 -0.31 14 6 -0.02 -0.04 0.00 0.03 0.03 0.00 -0.02 -0.03 0.00 15 1 0.12 0.06 -0.07 -0.08 -0.03 0.01 0.12 0.04 -0.01 16 1 -0.14 0.10 0.06 0.08 -0.06 -0.15 -0.09 0.07 0.14 17 6 -0.12 0.04 0.08 0.04 -0.01 -0.01 0.02 -0.01 0.00 18 1 0.42 0.31 -0.19 -0.12 -0.06 0.01 -0.10 -0.03 -0.04 19 1 -0.07 -0.65 -0.07 -0.03 0.20 -0.06 -0.03 0.09 -0.05 28 29 30 A A A Frequencies -- 1026.0029 1039.1578 1137.3071 Red. masses -- 1.3821 1.3604 1.5413 Frc consts -- 0.8572 0.8655 1.1746 IR Inten -- 50.1730 115.9215 13.2723 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 -0.01 0.05 -0.01 0.00 -0.01 0.03 -0.03 -0.02 5 6 -0.01 0.01 -0.02 -0.02 0.01 -0.05 0.00 0.02 0.00 6 1 0.06 0.00 0.08 -0.02 0.00 -0.03 0.42 0.39 -0.29 7 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.04 0.07 0.00 8 6 0.01 0.00 0.01 0.00 0.00 0.01 0.00 -0.05 -0.05 9 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.13 0.03 10 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.06 0.04 0.10 11 1 -0.03 0.00 -0.01 -0.06 0.01 -0.03 0.48 0.25 -0.33 12 1 0.01 0.00 0.01 0.01 -0.01 -0.01 0.07 -0.22 -0.16 13 1 -0.03 -0.01 -0.03 0.01 0.00 0.01 -0.10 0.14 0.06 14 6 0.02 -0.01 0.05 0.07 -0.03 0.14 0.00 -0.01 0.00 15 1 -0.09 0.04 -0.18 -0.30 0.13 -0.58 0.04 0.02 -0.02 16 1 -0.10 0.04 -0.18 -0.30 0.13 -0.57 0.00 0.00 -0.01 17 6 -0.08 0.02 -0.14 0.02 -0.01 0.04 -0.01 0.02 0.01 18 1 0.33 -0.11 0.56 -0.11 0.03 -0.18 0.07 0.06 -0.03 19 1 0.34 -0.08 0.55 -0.11 0.03 -0.17 -0.01 -0.02 -0.01 31 32 33 A A A Frequencies -- 1146.7153 1160.5449 1182.5671 Red. masses -- 1.4848 11.1788 1.0784 Frc consts -- 1.1504 8.8710 0.8885 IR Inten -- 40.9410 200.9259 2.6816 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 0.01 0.01 0.33 -0.14 -0.11 0.00 0.00 0.00 2 8 0.04 0.00 -0.01 -0.53 0.05 0.16 0.00 0.00 0.00 3 8 0.00 -0.01 -0.01 -0.11 0.21 0.08 0.00 0.00 0.00 4 6 -0.07 0.03 0.05 -0.02 0.01 0.01 -0.04 0.03 0.03 5 6 0.02 0.10 0.00 0.02 0.04 0.02 0.00 -0.03 0.00 6 1 -0.15 -0.18 0.12 -0.08 -0.17 0.26 -0.15 -0.10 0.13 7 6 0.04 -0.06 -0.01 0.00 -0.05 -0.02 0.02 0.02 -0.01 8 6 0.01 -0.07 -0.05 -0.08 0.00 -0.05 0.02 -0.01 -0.02 9 6 -0.01 0.00 0.03 0.03 -0.01 0.00 0.00 -0.02 0.01 10 6 -0.01 0.01 0.00 0.00 0.03 -0.01 0.00 0.00 0.01 11 1 0.30 0.16 -0.28 0.33 0.07 -0.01 -0.15 -0.14 0.11 12 1 -0.33 0.28 0.39 -0.23 0.21 0.28 0.31 -0.32 -0.43 13 1 -0.01 0.49 0.00 0.01 0.23 0.01 -0.05 0.70 -0.01 14 6 0.01 -0.05 -0.02 0.01 -0.02 -0.01 0.01 0.00 0.00 15 1 0.20 0.07 -0.09 0.11 0.04 -0.04 -0.01 -0.01 0.01 16 1 -0.08 0.06 0.04 -0.01 0.01 -0.03 0.03 -0.02 -0.02 17 6 0.02 -0.04 -0.02 0.00 -0.02 -0.01 0.01 -0.01 -0.01 18 1 -0.16 -0.13 0.07 -0.05 -0.06 0.05 -0.05 -0.03 0.02 19 1 0.00 0.09 0.01 0.00 0.01 0.00 0.00 0.05 0.01 34 35 36 A A A Frequencies -- 1244.5132 1305.5613 1328.9155 Red. masses -- 1.3882 1.3337 1.2449 Frc consts -- 1.2667 1.3394 1.2953 IR Inten -- 0.3011 15.3381 17.5458 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.08 0.04 0.05 -0.02 0.04 0.02 0.07 -0.01 -0.04 5 6 0.03 0.12 0.02 -0.01 0.06 0.01 0.04 0.07 -0.01 6 1 0.47 0.33 -0.39 -0.11 -0.12 0.10 -0.12 -0.05 0.10 7 6 0.02 -0.02 -0.01 0.07 0.01 -0.05 -0.02 0.04 0.00 8 6 0.01 -0.03 -0.02 -0.05 -0.08 0.03 0.01 -0.02 -0.03 9 6 0.00 -0.02 -0.01 -0.02 0.04 0.04 0.00 -0.04 0.01 10 6 0.01 -0.02 0.00 -0.01 0.05 0.00 -0.02 0.01 0.03 11 1 -0.43 -0.35 0.32 0.11 0.07 -0.12 -0.10 -0.11 0.07 12 1 -0.02 -0.01 0.02 0.21 -0.21 -0.32 -0.03 -0.01 0.03 13 1 0.01 -0.05 0.00 0.02 -0.43 0.02 -0.03 0.01 0.03 14 6 0.00 -0.04 -0.01 0.00 -0.01 0.00 0.02 -0.01 -0.02 15 1 0.14 0.05 -0.05 0.32 0.18 -0.13 -0.36 -0.22 0.14 16 1 -0.07 0.06 0.05 0.18 -0.19 -0.13 -0.33 0.35 0.25 17 6 0.02 -0.03 -0.02 0.01 0.00 -0.01 0.00 0.03 0.00 18 1 -0.11 -0.09 0.05 -0.33 -0.20 0.17 -0.32 -0.18 0.17 19 1 0.00 0.10 0.02 0.00 -0.34 -0.06 0.02 -0.50 -0.10 37 38 39 A A A Frequencies -- 1344.2666 1371.2737 1435.2441 Red. masses -- 1.3859 2.4111 4.2109 Frc consts -- 1.4756 2.6713 5.1107 IR Inten -- 5.1618 31.9708 6.5339 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.06 0.01 -0.03 0.15 -0.13 -0.11 0.11 -0.06 -0.07 5 6 -0.04 -0.06 0.01 0.02 0.22 0.04 0.03 0.13 0.01 6 1 0.09 0.10 -0.07 -0.33 -0.18 0.24 0.26 0.19 -0.27 7 6 -0.06 0.00 0.04 -0.03 0.06 0.01 -0.19 -0.13 0.17 8 6 0.04 0.07 -0.01 0.01 -0.05 -0.04 -0.16 -0.13 0.15 9 6 0.03 -0.03 -0.04 0.00 -0.05 0.00 0.00 0.23 -0.01 10 6 0.00 -0.04 0.01 -0.03 0.02 0.04 0.13 -0.12 -0.16 11 1 -0.12 -0.06 0.11 -0.28 -0.24 0.18 0.19 0.21 -0.19 12 1 -0.15 0.15 0.22 -0.02 -0.04 0.01 0.24 -0.04 -0.32 13 1 -0.02 0.29 0.00 -0.03 0.03 0.03 0.08 0.44 -0.14 14 6 -0.05 0.02 0.03 -0.07 -0.03 0.03 0.01 -0.01 -0.01 15 1 0.31 0.21 -0.12 0.36 0.24 -0.13 0.00 0.00 0.00 16 1 0.27 -0.31 -0.21 0.08 -0.14 -0.07 -0.05 0.08 0.05 17 6 0.02 0.06 0.00 -0.06 -0.05 0.03 0.01 0.03 0.00 18 1 -0.32 -0.15 0.17 0.39 0.19 -0.19 -0.01 0.00 0.01 19 1 0.03 -0.45 -0.10 -0.04 0.18 0.05 0.03 -0.12 -0.04 40 41 42 A A A Frequencies -- 1499.9314 1604.8566 1763.8659 Red. masses -- 10.2196 8.7239 9.9427 Frc consts -- 13.5465 13.2384 18.2258 IR Inten -- 258.7324 48.8592 7.7304 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.08 0.08 -0.02 0.01 0.00 0.00 -0.01 0.00 0.00 4 6 0.00 -0.04 -0.03 -0.03 0.03 0.02 0.27 0.57 -0.07 5 6 -0.03 -0.01 0.00 -0.01 0.04 0.01 0.27 -0.10 -0.16 6 1 -0.02 0.20 -0.17 -0.12 0.08 0.08 0.09 0.08 -0.06 7 6 0.11 0.29 -0.03 0.18 0.34 -0.19 -0.05 -0.02 0.04 8 6 0.28 -0.02 -0.22 -0.26 -0.06 0.29 0.00 -0.02 0.00 9 6 -0.29 0.28 0.39 0.23 0.04 -0.31 -0.02 0.01 0.02 10 6 0.04 -0.52 -0.01 -0.11 -0.39 0.17 -0.01 -0.02 0.00 11 1 0.12 -0.01 -0.23 0.04 0.18 0.02 0.06 0.00 -0.04 12 1 -0.10 -0.01 -0.01 -0.09 0.28 0.18 0.00 -0.01 0.01 13 1 -0.06 -0.09 -0.05 -0.12 0.30 0.09 0.00 0.01 0.03 14 6 -0.03 0.00 0.02 0.06 0.00 -0.03 -0.21 0.03 0.11 15 1 0.00 0.02 -0.01 0.00 -0.03 -0.01 -0.08 0.09 0.05 16 1 0.02 -0.04 -0.02 0.02 0.05 0.02 -0.07 -0.10 0.02 17 6 -0.02 0.01 0.02 -0.04 -0.06 0.01 -0.23 -0.43 0.06 18 1 0.02 0.03 -0.03 0.03 -0.02 -0.02 0.08 -0.23 -0.09 19 1 -0.01 -0.05 0.02 -0.05 0.03 0.03 -0.22 -0.01 0.13 43 44 45 A A A Frequencies -- 1768.2081 2723.4194 2729.5752 Red. masses -- 9.8051 1.0945 1.0945 Frc consts -- 18.0621 4.7830 4.8046 IR Inten -- 7.0208 37.1316 41.5648 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.19 -0.23 0.08 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.54 -0.04 -0.30 0.00 0.01 0.00 0.00 0.00 0.00 6 1 -0.05 0.00 0.03 -0.01 0.02 0.01 0.06 -0.14 -0.05 7 6 0.03 0.04 -0.02 0.00 0.00 0.00 -0.01 0.01 0.00 8 6 -0.05 -0.03 0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 9 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.09 0.05 -0.03 -0.03 0.13 0.09 0.00 -0.01 0.00 12 1 0.00 -0.01 0.01 -0.01 -0.02 0.01 0.00 0.01 0.00 13 1 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.05 0.00 0.05 14 6 -0.44 0.05 0.23 0.02 0.08 0.01 0.00 0.01 0.00 15 1 -0.07 0.24 0.09 0.26 -0.56 -0.26 0.03 -0.06 -0.03 16 1 -0.16 -0.22 0.04 -0.48 -0.51 0.13 -0.05 -0.05 0.01 17 6 0.12 0.21 -0.04 -0.01 0.00 0.00 0.06 -0.04 -0.05 18 1 -0.08 0.10 0.07 0.02 -0.06 -0.02 -0.19 0.60 0.23 19 1 0.11 0.01 -0.07 0.06 0.01 -0.04 -0.61 -0.12 0.35 46 47 48 A A A Frequencies -- 2736.1549 2739.2796 2750.0841 Red. masses -- 1.0734 1.0706 1.0732 Frc consts -- 4.7348 4.7331 4.7823 IR Inten -- 101.5923 34.8221 135.0819 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.06 0.13 0.05 -0.18 0.40 0.15 -0.33 0.73 0.28 7 6 0.00 -0.01 0.00 0.01 -0.03 -0.01 0.03 -0.06 -0.02 8 6 0.02 -0.06 -0.04 0.00 0.01 0.01 0.00 0.00 0.00 9 6 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 10 6 0.00 0.00 0.01 -0.04 0.00 0.05 0.02 -0.01 -0.03 11 1 -0.18 0.79 0.51 0.03 -0.14 -0.09 0.01 -0.05 -0.03 12 1 -0.06 -0.14 0.06 -0.04 -0.08 0.03 0.07 0.18 -0.07 13 1 0.06 0.00 -0.06 0.57 0.01 -0.64 -0.31 -0.01 0.35 14 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.03 0.07 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 16 1 0.09 0.10 -0.02 -0.01 -0.01 0.00 -0.01 -0.01 0.00 17 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 0.00 -0.01 18 1 -0.01 0.03 0.01 -0.02 0.08 0.03 0.00 0.02 0.01 19 1 -0.03 -0.01 0.02 -0.08 -0.02 0.05 -0.10 -0.02 0.06 49 50 51 A A A Frequencies -- 2769.2490 2780.2994 2790.1368 Red. masses -- 1.0746 1.0549 1.0542 Frc consts -- 4.8553 4.8043 4.8355 IR Inten -- 205.5000 217.5011 151.8439 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.04 -0.09 -0.03 0.00 0.00 0.00 0.02 -0.05 -0.02 7 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.03 -0.06 0.03 0.00 -0.01 0.00 0.00 -0.01 0.00 10 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.03 0.12 0.08 -0.01 0.04 0.02 -0.01 0.03 0.02 12 1 0.34 0.82 -0.33 0.04 0.09 -0.04 0.02 0.06 -0.02 13 1 0.13 0.00 -0.15 0.01 0.00 -0.01 0.03 0.00 -0.03 14 6 -0.01 0.00 0.00 0.05 -0.01 -0.03 0.02 0.00 -0.01 15 1 0.03 -0.09 -0.04 -0.22 0.58 0.24 -0.10 0.25 0.11 16 1 0.06 0.08 -0.02 -0.39 -0.46 0.10 -0.17 -0.20 0.04 17 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.03 0.05 -0.01 18 1 -0.01 0.02 0.01 -0.10 0.26 0.11 0.22 -0.58 -0.25 19 1 0.03 0.00 -0.02 0.23 0.03 -0.14 -0.53 -0.06 0.32 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1157.719121915.391742100.90869 X 0.99861 0.02361 -0.04718 Y -0.02259 0.99950 0.02200 Z 0.04768 -0.02091 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): 1.55888 0.94223 0.85903 1 imaginary frequencies ignored. Zero-point vibrational energy 344898.8 (Joules/Mol) 82.43279 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 82.58 132.22 209.80 253.04 320.86 (Kelvin) 376.58 442.25 473.79 489.40 578.46 617.43 654.53 708.52 791.61 862.18 869.92 1038.20 1127.61 1185.95 1209.94 1242.45 1323.98 1361.01 1366.97 1412.61 1421.65 1476.19 1495.11 1636.33 1649.87 1669.76 1701.45 1790.57 1878.41 1912.01 1934.10 1972.95 2064.99 2158.06 2309.03 2537.81 2544.05 3918.39 3927.25 3936.71 3941.21 3956.75 3984.33 4000.23 4014.38 Zero-point correction= 0.131365 (Hartree/Particle) Thermal correction to Energy= 0.141589 Thermal correction to Enthalpy= 0.142534 Thermal correction to Gibbs Free Energy= 0.095630 Sum of electronic and zero-point Energies= 0.137806 Sum of electronic and thermal Energies= 0.148030 Sum of electronic and thermal Enthalpies= 0.148974 Sum of electronic and thermal Free Energies= 0.102071 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 27.529 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 1.376 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 0.861 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 0.103122D-43 -43.986649 -101.283001 Total V=0 0.273484D+17 16.436932 37.847435 Vib (Bot) 0.155904D-57 -57.807143 -133.105866 Vib (Bot) 1 0.359894D+01 0.556175 1.280640 Vib (Bot) 2 0.223650D+01 0.349569 0.804912 Vib (Bot) 3 0.139224D+01 0.143713 0.330912 Vib (Bot) 4 0.114364D+01 0.058291 0.134220 Vib (Bot) 5 0.885846D+00 -0.052642 -0.121213 Vib (Bot) 6 0.741452D+00 -0.129917 -0.299145 Vib (Bot) 7 0.616113D+00 -0.210340 -0.484325 Vib (Bot) 8 0.567643D+00 -0.245925 -0.566263 Vib (Bot) 9 0.545842D+00 -0.262933 -0.605426 Vib (Bot) 10 0.442654D+00 -0.353936 -0.814968 Vib (Bot) 11 0.406299D+00 -0.391154 -0.900666 Vib (Bot) 12 0.375450D+00 -0.425448 -0.979629 Vib (Bot) 13 0.335977D+00 -0.473691 -1.090713 Vib (Bot) 14 0.285177D+00 -0.544885 -1.254645 Vib (Bot) 15 0.249373D+00 -0.603151 -1.388807 Vib (Bot) 16 0.245786D+00 -0.609443 -1.403294 Vib (V=0) 0.413464D+03 2.616438 6.024570 Vib (V=0) 1 0.413351D+01 0.616319 1.419127 Vib (V=0) 2 0.279171D+01 0.445870 1.026654 Vib (V=0) 3 0.197930D+01 0.296511 0.682742 Vib (V=0) 4 0.174817D+01 0.242583 0.558568 Vib (V=0) 5 0.151721D+01 0.181047 0.416875 Vib (V=0) 6 0.139429D+01 0.144353 0.332384 Vib (V=0) 7 0.129347D+01 0.111756 0.257329 Vib (V=0) 8 0.125645D+01 0.099146 0.228291 Vib (V=0) 9 0.124023D+01 0.093503 0.215298 Vib (V=0) 10 0.116779D+01 0.067364 0.155112 Vib (V=0) 11 0.114427D+01 0.058527 0.134763 Vib (V=0) 12 0.112527D+01 0.051257 0.118023 Vib (V=0) 13 0.110240D+01 0.042337 0.097486 Vib (V=0) 14 0.107561D+01 0.031655 0.072887 Vib (V=0) 15 0.105874D+01 0.024788 0.057076 Vib (V=0) 16 0.105715D+01 0.024135 0.055572 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.772646D+06 5.887980 13.557576 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000035 0.000008894 0.000010050 2 8 -0.000000205 0.000002626 0.000001190 3 8 0.000004366 -0.000020930 0.000003248 4 6 -0.000002906 0.000000508 0.000002190 5 6 0.000009438 0.000004288 0.000001340 6 1 -0.000001025 -0.000000749 -0.000000147 7 6 0.000000175 0.000007117 -0.000005447 8 6 0.000003319 0.000002123 -0.000008391 9 6 -0.000014771 0.000006316 -0.000000375 10 6 0.000000490 -0.000011300 -0.000003471 11 1 -0.000000656 -0.000000755 0.000000032 12 1 0.000000083 -0.000000116 0.000000380 13 1 0.000000830 -0.000000394 0.000000634 14 6 0.000001169 -0.000000009 -0.000000672 15 1 0.000000072 0.000000159 0.000000026 16 1 -0.000000015 0.000000044 -0.000000520 17 6 -0.000000617 0.000001863 -0.000000025 18 1 0.000000096 0.000000111 0.000000061 19 1 0.000000122 0.000000206 -0.000000102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020930 RMS 0.000004873 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012379 RMS 0.000002888 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 --- -0.03955 0.00197 0.00542 0.01030 0.01101 Eigenvalues --- 0.01471 0.01598 0.01781 0.01879 0.01949 Eigenvalues --- 0.02258 0.02423 0.02630 0.03172 0.04169 Eigenvalues --- 0.04363 0.04446 0.04895 0.05911 0.06552 Eigenvalues --- 0.06905 0.07358 0.08521 0.08583 0.09900 Eigenvalues --- 0.10373 0.10654 0.10713 0.10789 0.12765 Eigenvalues --- 0.14661 0.15050 0.16893 0.25871 0.26170 Eigenvalues --- 0.26761 0.26843 0.26967 0.27634 0.27935 Eigenvalues --- 0.28062 0.32375 0.34330 0.35816 0.38359 Eigenvalues --- 0.44617 0.50379 0.51255 0.58651 0.75688 Eigenvalues --- 0.76551 Eigenvectors required to have negative eigenvalues: R4 R3 R2 D44 D27 1 -0.73393 -0.45099 0.15669 0.14903 -0.14616 D45 D38 D18 R12 R14 1 0.13783 -0.12792 0.11944 0.11732 -0.11722 Angle between quadratic step and forces= 72.61 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011569 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70172 0.00000 0.00000 -0.00001 -0.00001 2.70171 R2 2.78073 0.00001 0.00000 0.00000 0.00000 2.78073 R3 4.35585 -0.00001 0.00000 0.00007 0.00007 4.35592 R4 3.67291 -0.00001 0.00000 0.00014 0.00014 3.67305 R5 2.81184 0.00000 0.00000 0.00001 0.00001 2.81185 R6 2.79271 0.00000 0.00000 -0.00001 -0.00001 2.79270 R7 2.53486 0.00000 0.00000 0.00000 0.00000 2.53487 R8 2.81290 0.00001 0.00000 0.00001 0.00001 2.81291 R9 2.53199 0.00000 0.00000 0.00000 0.00000 2.53199 R10 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R11 2.62301 0.00001 0.00000 -0.00001 -0.00001 2.62300 R12 2.62395 0.00001 0.00000 -0.00001 -0.00001 2.62393 R13 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R14 2.66842 -0.00001 0.00000 0.00000 0.00000 2.66843 R15 2.05118 0.00000 0.00000 0.00000 0.00000 2.05119 R16 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R17 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R18 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R19 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R20 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 A1 2.24479 0.00000 0.00000 0.00007 0.00007 2.24486 A2 1.80405 0.00000 0.00000 -0.00006 -0.00006 1.80399 A3 1.68410 0.00000 0.00000 0.00006 0.00006 1.68416 A4 2.08082 0.00000 0.00000 -0.00004 -0.00004 2.08077 A5 2.01072 0.00000 0.00000 0.00001 0.00001 2.01072 A6 2.15254 0.00000 0.00000 0.00000 0.00000 2.15254 A7 2.11992 0.00000 0.00000 -0.00001 -0.00001 2.11991 A8 2.01237 0.00000 0.00000 0.00001 0.00001 2.01237 A9 2.16491 0.00000 0.00000 0.00000 0.00000 2.16491 A10 2.10577 0.00000 0.00000 -0.00001 -0.00001 2.10577 A11 1.58802 0.00001 0.00000 -0.00005 -0.00005 1.58796 A12 1.82162 0.00000 0.00000 0.00000 0.00000 1.82161 A13 1.62490 -0.00001 0.00000 -0.00004 -0.00004 1.62485 A14 2.03308 0.00000 0.00000 0.00001 0.00001 2.03309 A15 2.09835 0.00000 0.00000 0.00003 0.00003 2.09838 A16 2.09269 0.00000 0.00000 -0.00001 -0.00001 2.09269 A17 1.58659 0.00001 0.00000 0.00013 0.00013 1.58672 A18 1.70045 -0.00001 0.00000 -0.00020 -0.00020 1.70025 A19 1.66692 0.00000 0.00000 -0.00001 -0.00001 1.66690 A20 2.08767 0.00000 0.00000 0.00003 0.00003 2.08770 A21 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 A22 2.11557 0.00000 0.00000 -0.00001 -0.00001 2.11557 A23 2.06051 0.00000 0.00000 0.00001 0.00001 2.06052 A24 2.11449 0.00000 0.00000 0.00000 0.00000 2.11449 A25 2.09726 0.00000 0.00000 -0.00001 -0.00001 2.09725 A26 2.09100 0.00000 0.00000 0.00001 0.00001 2.09101 A27 2.10141 0.00000 0.00000 0.00000 0.00000 2.10142 A28 2.08282 0.00000 0.00000 -0.00001 -0.00001 2.08281 A29 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A30 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A31 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A32 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A33 2.15853 0.00000 0.00000 0.00000 0.00000 2.15853 A34 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 D1 -1.85548 0.00000 0.00000 -0.00039 -0.00039 -1.85587 D2 0.11446 0.00000 0.00000 -0.00038 -0.00038 0.11408 D3 -2.95052 0.00000 0.00000 0.00034 0.00034 -2.95018 D4 -0.89622 0.00000 0.00000 0.00034 0.00034 -0.89588 D5 1.23230 0.00000 0.00000 0.00032 0.00032 1.23262 D6 1.02408 0.00000 0.00000 0.00026 0.00026 1.02434 D7 3.07838 0.00000 0.00000 0.00026 0.00026 3.07863 D8 -1.07629 0.00000 0.00000 0.00024 0.00024 -1.07605 D9 -1.19722 0.00000 0.00000 0.00038 0.00038 -1.19683 D10 0.89772 0.00000 0.00000 0.00042 0.00042 0.89814 D11 3.03611 0.00000 0.00000 0.00037 0.00037 3.03648 D12 0.07308 0.00000 0.00000 0.00001 0.00001 0.07309 D13 -3.05061 0.00000 0.00000 0.00000 0.00000 -3.05061 D14 -3.07359 0.00000 0.00000 0.00003 0.00003 -3.07357 D15 0.08591 0.00000 0.00000 0.00001 0.00001 0.08592 D16 -1.23063 0.00000 0.00000 -0.00003 -0.00003 -1.23066 D17 -3.09140 0.00000 0.00000 0.00000 0.00000 -3.09140 D18 0.41286 0.00000 0.00000 -0.00011 -0.00011 0.41275 D19 1.91594 0.00000 0.00000 -0.00005 -0.00005 1.91589 D20 0.05517 0.00000 0.00000 -0.00002 -0.00002 0.05515 D21 -2.72376 0.00000 0.00000 -0.00013 -0.00013 -2.72388 D22 -3.12881 0.00000 0.00000 0.00000 0.00000 -3.12882 D23 -0.00051 0.00000 0.00000 -0.00001 -0.00001 -0.00051 D24 0.00739 0.00000 0.00000 0.00001 0.00001 0.00740 D25 3.13570 0.00000 0.00000 0.00001 0.00001 3.13571 D26 1.19436 0.00000 0.00000 -0.00004 -0.00004 1.19432 D27 -0.53481 0.00000 0.00000 0.00012 0.00012 -0.53469 D28 2.88147 0.00000 0.00000 0.00002 0.00002 2.88149 D29 -1.96448 0.00000 0.00000 -0.00002 -0.00002 -1.96450 D30 2.58953 0.00000 0.00000 0.00013 0.00013 2.58967 D31 -0.27737 0.00000 0.00000 0.00003 0.00003 -0.27734 D32 -3.13331 0.00000 0.00000 0.00000 0.00000 -3.13331 D33 0.01140 0.00000 0.00000 0.00000 0.00000 0.01140 D34 0.02710 0.00000 0.00000 -0.00001 -0.00001 0.02709 D35 -3.11137 0.00000 0.00000 -0.00001 -0.00001 -3.11138 D36 1.15301 0.00000 0.00000 0.00000 0.00000 1.15301 D37 -1.85253 0.00000 0.00000 -0.00002 -0.00002 -1.85255 D38 -0.46932 0.00000 0.00000 0.00008 0.00008 -0.46924 D39 2.80833 0.00000 0.00000 0.00006 0.00006 2.80839 D40 3.04729 0.00000 0.00000 -0.00003 -0.00003 3.04726 D41 0.04176 0.00000 0.00000 -0.00005 -0.00005 0.04170 D42 -1.15132 -0.00001 0.00000 -0.00019 -0.00019 -1.15151 D43 1.83216 0.00000 0.00000 -0.00015 -0.00015 1.83201 D44 0.51204 0.00000 0.00000 -0.00015 -0.00015 0.51189 D45 -2.78766 0.00000 0.00000 -0.00011 -0.00011 -2.78777 D46 -2.91549 0.00000 0.00000 -0.00004 -0.00004 -2.91553 D47 0.06799 0.00000 0.00000 0.00000 0.00000 0.06798 D48 -0.00410 0.00000 0.00000 0.00005 0.00005 -0.00406 D49 3.00289 0.00000 0.00000 0.00007 0.00007 3.00296 D50 -2.98920 0.00000 0.00000 0.00001 0.00001 -2.98920 D51 0.01779 0.00000 0.00000 0.00003 0.00003 0.01782 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000818 0.001800 YES RMS Displacement 0.000116 0.001200 YES Predicted change in Energy=-5.545061D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4297 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4715 -DE/DX = 0.0 ! ! R3 R(1,7) 2.305 -DE/DX = 0.0 ! ! R4 R(3,8) 1.9436 -DE/DX = 0.0 ! ! R5 R(4,5) 1.488 -DE/DX = 0.0 ! ! R6 R(4,7) 1.4778 -DE/DX = 0.0 ! ! R7 R(4,17) 1.3414 -DE/DX = 0.0 ! ! R8 R(5,8) 1.4885 -DE/DX = 0.0 ! ! R9 R(5,14) 1.3399 -DE/DX = 0.0 ! ! R10 R(6,7) 1.0917 -DE/DX = 0.0 ! ! R11 R(7,10) 1.388 -DE/DX = 0.0 ! ! R12 R(8,9) 1.3885 -DE/DX = 0.0 ! ! R13 R(8,11) 1.0915 -DE/DX = 0.0 ! ! R14 R(9,10) 1.4121 -DE/DX = 0.0 ! ! R15 R(9,12) 1.0854 -DE/DX = 0.0 ! ! R16 R(10,13) 1.092 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0808 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0812 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0793 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0793 -DE/DX = 0.0 ! ! A1 A(2,1,3) 128.6169 -DE/DX = 0.0 ! ! A2 A(2,1,7) 103.3644 -DE/DX = 0.0 ! ! A3 A(3,1,7) 96.4916 -DE/DX = 0.0 ! ! A4 A(1,3,8) 119.2219 -DE/DX = 0.0 ! ! A5 A(5,4,7) 115.2055 -DE/DX = 0.0 ! ! A6 A(5,4,17) 123.3316 -DE/DX = 0.0 ! ! A7 A(7,4,17) 121.4622 -DE/DX = 0.0 ! ! A8 A(4,5,8) 115.3001 -DE/DX = 0.0 ! ! A9 A(4,5,14) 124.04 -DE/DX = 0.0 ! ! A10 A(8,5,14) 120.6518 -DE/DX = 0.0 ! ! A11 A(1,7,4) 90.9867 -DE/DX = 0.0 ! ! A12 A(1,7,6) 104.371 -DE/DX = 0.0 ! ! A13 A(1,7,10) 93.0998 -DE/DX = 0.0 ! ! A14 A(4,7,6) 116.487 -DE/DX = 0.0 ! ! A15 A(4,7,10) 120.2264 -DE/DX = 0.0 ! ! A16 A(6,7,10) 119.9024 -DE/DX = 0.0 ! ! A17 A(3,8,5) 90.9051 -DE/DX = 0.0 ! ! A18 A(3,8,9) 97.4285 -DE/DX = 0.0 ! ! A19 A(3,8,11) 95.5072 -DE/DX = 0.0 ! ! A20 A(5,8,9) 119.6146 -DE/DX = 0.0 ! ! A21 A(5,8,11) 117.2095 -DE/DX = 0.0 ! ! A22 A(9,8,11) 121.2134 -DE/DX = 0.0 ! ! A23 A(8,9,10) 118.0585 -DE/DX = 0.0 ! ! A24 A(8,9,12) 121.1512 -DE/DX = 0.0 ! ! A25 A(10,9,12) 120.164 -DE/DX = 0.0 ! ! A26 A(7,10,9) 119.8056 -DE/DX = 0.0 ! ! A27 A(7,10,13) 120.4022 -DE/DX = 0.0 ! ! A28 A(9,10,13) 119.3367 -DE/DX = 0.0 ! ! A29 A(5,14,15) 123.4457 -DE/DX = 0.0 ! ! A30 A(5,14,16) 123.5168 -DE/DX = 0.0 ! ! A31 A(15,14,16) 113.0373 -DE/DX = 0.0 ! ! A32 A(4,17,18) 123.41 -DE/DX = 0.0 ! ! A33 A(4,17,19) 123.6747 -DE/DX = 0.0 ! ! A34 A(18,17,19) 112.9115 -DE/DX = 0.0 ! ! D1 D(2,1,3,8) -106.3113 -DE/DX = 0.0 ! ! D2 D(7,1,3,8) 6.558 -DE/DX = 0.0 ! ! D3 D(2,1,7,4) -169.0524 -DE/DX = 0.0 ! ! D4 D(2,1,7,6) -51.3498 -DE/DX = 0.0 ! ! D5 D(2,1,7,10) 70.6054 -DE/DX = 0.0 ! ! D6 D(3,1,7,4) 58.6754 -DE/DX = 0.0 ! ! D7 D(3,1,7,6) 176.3779 -DE/DX = 0.0 ! ! D8 D(3,1,7,10) -61.6668 -DE/DX = 0.0 ! ! D9 D(1,3,8,5) -68.5955 -DE/DX = 0.0 ! ! D10 D(1,3,8,9) 51.4354 -DE/DX = 0.0 ! ! D11 D(1,3,8,11) 173.9563 -DE/DX = 0.0 ! ! D12 D(7,4,5,8) 4.1871 -DE/DX = 0.0 ! ! D13 D(7,4,5,14) -174.7868 -DE/DX = 0.0 ! ! D14 D(17,4,5,8) -176.1039 -DE/DX = 0.0 ! ! D15 D(17,4,5,14) 4.9222 -DE/DX = 0.0 ! ! D16 D(5,4,7,1) -70.5098 -DE/DX = 0.0 ! ! D17 D(5,4,7,6) -177.1242 -DE/DX = 0.0 ! ! D18 D(5,4,7,10) 23.6551 -DE/DX = 0.0 ! ! D19 D(17,4,7,1) 109.7752 -DE/DX = 0.0 ! ! D20 D(17,4,7,6) 3.1608 -DE/DX = 0.0 ! ! D21 D(17,4,7,10) -156.0599 -DE/DX = 0.0 ! ! D22 D(5,4,17,18) -179.2679 -DE/DX = 0.0 ! ! D23 D(5,4,17,19) -0.029 -DE/DX = 0.0 ! ! D24 D(7,4,17,18) 0.4235 -DE/DX = 0.0 ! ! D25 D(7,4,17,19) 179.6624 -DE/DX = 0.0 ! ! D26 D(4,5,8,3) 68.432 -DE/DX = 0.0 ! ! D27 D(4,5,8,9) -30.6423 -DE/DX = 0.0 ! ! D28 D(4,5,8,11) 165.0961 -DE/DX = 0.0 ! ! D29 D(14,5,8,3) -112.5564 -DE/DX = 0.0 ! ! D30 D(14,5,8,9) 148.3693 -DE/DX = 0.0 ! ! D31 D(14,5,8,11) -15.8923 -DE/DX = 0.0 ! ! D32 D(4,5,14,15) -179.5254 -DE/DX = 0.0 ! ! D33 D(4,5,14,16) 0.6532 -DE/DX = 0.0 ! ! D34 D(8,5,14,15) 1.553 -DE/DX = 0.0 ! ! D35 D(8,5,14,16) -178.2684 -DE/DX = 0.0 ! ! D36 D(1,7,10,9) 66.0625 -DE/DX = 0.0 ! ! D37 D(1,7,10,13) -106.1422 -DE/DX = 0.0 ! ! D38 D(4,7,10,9) -26.8901 -DE/DX = 0.0 ! ! D39 D(4,7,10,13) 160.9052 -DE/DX = 0.0 ! ! D40 D(6,7,10,9) 174.5971 -DE/DX = 0.0 ! ! D41 D(6,7,10,13) 2.3924 -DE/DX = 0.0 ! ! D42 D(3,8,9,10) -65.9659 -DE/DX = 0.0 ! ! D43 D(3,8,9,12) 104.9748 -DE/DX = 0.0 ! ! D44 D(5,8,9,10) 29.3379 -DE/DX = 0.0 ! ! D45 D(5,8,9,12) -159.7214 -DE/DX = 0.0 ! ! D46 D(11,8,9,10) -167.0453 -DE/DX = 0.0 ! ! D47 D(11,8,9,12) 3.8954 -DE/DX = 0.0 ! ! D48 D(8,9,10,7) -0.2352 -DE/DX = 0.0 ! ! D49 D(8,9,10,13) 172.0529 -DE/DX = 0.0 ! ! D50 D(12,9,10,7) -171.2686 -DE/DX = 0.0 ! ! 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MATERIAL COPIED FROM TWO SCHOLARLY BOOKS COMPRISES AN ESSAY. MATERIAL COPIED FROM THREE SCHOLARLY BOOKS COMPRISES A DISSERTATION. MATERIAL COPIED FROM FOUR SCHOLARLY BOOKS COMPRISES A FIFTH SCHOLARLY BOOK. -- C&EN, 25 FEB 1980 Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Dec 16 20:20:37 2017.