Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4444. 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 10-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\rotateda_fr zoptPM6_opt+freqPM6.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; ------------------------------ rotateda_frzoptPM6_opt+freqPM6 ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.33737 -1.43133 0.52821 H 1.05783 -2.4156 0.90503 C 2.46079 -1.2542 -0.20352 H 3.12783 -2.08534 -0.43382 C 2.81832 0.05461 -0.7163 H 3.73213 0.13669 -1.30166 C 2.02812 1.12361 -0.47321 H 2.27742 2.11261 -0.85994 C 0.8069 1.02006 0.32633 C 0.44229 -0.32173 0.85471 C -0.73203 -0.53397 1.4721 H -1.01852 -1.52527 1.82453 H -1.25379 0.24572 2.03065 C -0.02147 2.06893 0.46393 H -0.8454 2.1222 1.16802 H 0.11851 3.00043 -0.07385 S -2.04865 -0.2299 -0.264 O -1.7541 1.12123 -0.50756 O -1.90333 -1.40485 -1.06099 Add virtual bond connecting atoms S17 and C11 Dist= 4.16D+00. Add virtual bond connecting atoms O18 and C14 Dist= 4.16D+00. Add virtual bond connecting atoms O18 and H15 Dist= 4.07D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0904 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3524 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.4625 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0903 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.4504 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0883 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.3514 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0908 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.4633 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.4875 calculate D2E/DX2 analytically ! ! R11 R(9,14) 1.3436 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.3436 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0904 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0918 calculate D2E/DX2 analytically ! ! R15 R(11,17) 2.2 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0851 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0847 calculate D2E/DX2 analytically ! ! R18 R(14,18) 2.2009 calculate D2E/DX2 analytically ! ! R19 R(15,18) 2.153 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.4041 calculate D2E/DX2 analytically ! ! R21 R(17,19) 1.4272 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 121.2112 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 116.7951 calculate D2E/DX2 analytically ! ! A3 A(3,1,10) 121.9936 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 121.5111 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 120.9473 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 117.5411 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 117.7222 calculate D2E/DX2 analytically ! ! A8 A(3,5,7) 120.4025 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 121.874 calculate D2E/DX2 analytically ! ! A10 A(5,7,8) 121.3191 calculate D2E/DX2 analytically ! ! A11 A(5,7,9) 122.0247 calculate D2E/DX2 analytically ! ! A12 A(8,7,9) 116.6543 calculate D2E/DX2 analytically ! ! A13 A(7,9,10) 117.5479 calculate D2E/DX2 analytically ! ! A14 A(7,9,14) 121.013 calculate D2E/DX2 analytically ! ! A15 A(10,9,14) 121.1105 calculate D2E/DX2 analytically ! ! A16 A(1,10,9) 117.069 calculate D2E/DX2 analytically ! ! A17 A(1,10,11) 121.1742 calculate D2E/DX2 analytically ! ! A18 A(9,10,11) 121.3302 calculate D2E/DX2 analytically ! ! A19 A(10,11,12) 121.451 calculate D2E/DX2 analytically ! ! A20 A(10,11,13) 122.6784 calculate D2E/DX2 analytically ! ! A21 A(10,11,17) 97.9678 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 110.9965 calculate D2E/DX2 analytically ! ! A23 A(12,11,17) 102.9131 calculate D2E/DX2 analytically ! ! A24 A(13,11,17) 91.0893 calculate D2E/DX2 analytically ! ! A25 A(9,14,15) 124.9535 calculate D2E/DX2 analytically ! ! A26 A(9,14,16) 122.6887 calculate D2E/DX2 analytically ! ! A27 A(9,14,18) 95.9702 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 112.1814 calculate D2E/DX2 analytically ! ! A29 A(16,14,18) 104.6279 calculate D2E/DX2 analytically ! ! A30 A(11,17,18) 98.2988 calculate D2E/DX2 analytically ! ! A31 A(11,17,19) 105.4241 calculate D2E/DX2 analytically ! ! A32 A(18,17,19) 132.3737 calculate D2E/DX2 analytically ! ! A33 A(14,18,17) 120.193 calculate D2E/DX2 analytically ! ! A34 A(15,18,17) 113.6355 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.5279 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 179.2096 calculate D2E/DX2 analytically ! ! D3 D(10,1,3,4) 179.3727 calculate D2E/DX2 analytically ! ! D4 D(10,1,3,5) -0.8898 calculate D2E/DX2 analytically ! ! D5 D(2,1,10,9) -179.0982 calculate D2E/DX2 analytically ! ! D6 D(2,1,10,11) -6.4981 calculate D2E/DX2 analytically ! ! D7 D(3,1,10,9) 0.9971 calculate D2E/DX2 analytically ! ! D8 D(3,1,10,11) 173.5971 calculate D2E/DX2 analytically ! ! D9 D(1,3,5,6) -179.8004 calculate D2E/DX2 analytically ! ! D10 D(1,3,5,7) -0.1988 calculate D2E/DX2 analytically ! ! D11 D(4,3,5,6) -0.0528 calculate D2E/DX2 analytically ! ! D12 D(4,3,5,7) 179.5489 calculate D2E/DX2 analytically ! ! D13 D(3,5,7,8) -179.3815 calculate D2E/DX2 analytically ! ! D14 D(3,5,7,9) 1.1348 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,8) 0.2033 calculate D2E/DX2 analytically ! ! D16 D(6,5,7,9) -179.2804 calculate D2E/DX2 analytically ! ! D17 D(5,7,9,10) -0.9632 calculate D2E/DX2 analytically ! ! D18 D(5,7,9,14) -174.4512 calculate D2E/DX2 analytically ! ! D19 D(8,7,9,10) 179.5303 calculate D2E/DX2 analytically ! ! D20 D(8,7,9,14) 6.0423 calculate D2E/DX2 analytically ! ! D21 D(7,9,10,1) -0.0898 calculate D2E/DX2 analytically ! ! D22 D(7,9,10,11) -172.6775 calculate D2E/DX2 analytically ! ! D23 D(14,9,10,1) 173.3915 calculate D2E/DX2 analytically ! ! D24 D(14,9,10,11) 0.8037 calculate D2E/DX2 analytically ! ! D25 D(7,9,14,15) -169.0022 calculate D2E/DX2 analytically ! ! D26 D(7,9,14,16) 5.7894 calculate D2E/DX2 analytically ! ! D27 D(7,9,14,18) 117.4318 calculate D2E/DX2 analytically ! ! D28 D(10,9,14,15) 17.7425 calculate D2E/DX2 analytically ! ! D29 D(10,9,14,16) -167.4659 calculate D2E/DX2 analytically ! ! D30 D(10,9,14,18) -55.8235 calculate D2E/DX2 analytically ! ! D31 D(1,10,11,12) 5.2219 calculate D2E/DX2 analytically ! ! D32 D(1,10,11,13) 158.2629 calculate D2E/DX2 analytically ! ! D33 D(1,10,11,17) -105.2726 calculate D2E/DX2 analytically ! ! D34 D(9,10,11,12) 177.5059 calculate D2E/DX2 analytically ! ! D35 D(9,10,11,13) -29.4532 calculate D2E/DX2 analytically ! ! D36 D(9,10,11,17) 67.0113 calculate D2E/DX2 analytically ! ! D37 D(10,11,17,18) -63.6442 calculate D2E/DX2 analytically ! ! D38 D(10,11,17,19) 74.6685 calculate D2E/DX2 analytically ! ! D39 D(12,11,17,18) 171.4231 calculate D2E/DX2 analytically ! ! D40 D(12,11,17,19) -50.2642 calculate D2E/DX2 analytically ! ! D41 D(13,11,17,18) 59.582 calculate D2E/DX2 analytically ! ! D42 D(13,11,17,19) -162.1053 calculate D2E/DX2 analytically ! ! D43 D(9,14,18,17) 40.2217 calculate D2E/DX2 analytically ! ! D44 D(16,14,18,17) 166.2728 calculate D2E/DX2 analytically ! ! D45 D(11,17,18,14) 13.2443 calculate D2E/DX2 analytically ! ! D46 D(11,17,18,15) -18.3629 calculate D2E/DX2 analytically ! ! D47 D(19,17,18,14) -106.5499 calculate D2E/DX2 analytically ! ! D48 D(19,17,18,15) -138.1571 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 113 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.337373 -1.431327 0.528208 2 1 0 1.057830 -2.415604 0.905034 3 6 0 2.460792 -1.254195 -0.203521 4 1 0 3.127833 -2.085337 -0.433823 5 6 0 2.818316 0.054607 -0.716301 6 1 0 3.732126 0.136693 -1.301659 7 6 0 2.028123 1.123610 -0.473211 8 1 0 2.277424 2.112614 -0.859941 9 6 0 0.806898 1.020058 0.326329 10 6 0 0.442288 -0.321726 0.854714 11 6 0 -0.732031 -0.533971 1.472104 12 1 0 -1.018520 -1.525269 1.824532 13 1 0 -1.253788 0.245723 2.030652 14 6 0 -0.021466 2.068927 0.463925 15 1 0 -0.845397 2.122197 1.168015 16 1 0 0.118513 3.000434 -0.073853 17 16 0 -2.048648 -0.229901 -0.264003 18 8 0 -1.754101 1.121231 -0.507558 19 8 0 -1.903327 -1.404847 -1.060991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090387 0.000000 3 C 1.352358 2.132151 0.000000 4 H 2.135177 2.487273 1.090312 0.000000 5 C 2.439261 3.439474 1.450424 2.180586 0.000000 6 H 3.397343 4.305296 2.181001 2.460839 1.088316 7 C 2.829784 3.920085 2.431849 3.392382 1.351394 8 H 3.920481 5.010719 3.435100 4.304366 2.132742 9 C 2.516237 3.493085 2.861526 3.950702 2.462717 10 C 1.462531 2.183060 2.462462 3.461619 2.873191 11 C 2.445122 2.658141 3.677031 4.575789 4.211948 12 H 2.690634 2.439140 4.036346 4.754586 4.865506 13 H 3.432776 3.700440 4.586871 5.541307 4.915720 14 C 3.755310 4.633624 4.201218 5.289796 3.676245 15 H 4.219167 4.927786 4.920571 6.004647 4.609595 16 H 4.635580 5.583368 4.858493 5.920359 4.047168 17 S 3.679152 3.974186 4.624704 5.501585 4.896208 18 O 4.140722 4.734086 4.847722 5.841301 4.699815 19 O 3.609486 3.695313 4.450111 5.115562 4.954062 6 7 8 9 10 6 H 0.000000 7 C 2.136342 0.000000 8 H 2.493098 1.090798 0.000000 9 C 3.462317 1.463345 2.182513 0.000000 10 C 3.960193 2.523342 3.497682 1.487453 0.000000 11 C 5.298325 3.761685 4.636773 2.469030 1.343593 12 H 5.924848 4.645236 5.594983 3.472096 2.126740 13 H 5.997960 4.220303 4.930544 2.784015 2.140444 14 C 4.576054 2.443903 2.653191 1.343594 2.466375 15 H 5.567336 3.456576 3.723534 2.157133 2.780117 16 H 4.771448 2.707132 2.463139 2.134457 3.464652 17 S 5.884596 4.300677 4.955544 3.172544 2.732164 18 O 5.630151 3.782381 4.166558 2.695240 2.960073 19 O 5.847444 4.711144 5.467324 3.892318 3.216362 11 12 13 14 15 11 C 0.000000 12 H 1.090391 0.000000 13 H 1.091847 1.798402 0.000000 14 C 2.880348 3.970342 2.701356 0.000000 15 H 2.675920 3.710121 2.105251 1.085100 0.000000 16 H 3.950370 5.037727 3.728349 1.084668 1.800738 17 S 2.200001 2.664793 2.474563 3.150231 3.005138 18 O 2.775497 3.603288 2.731179 2.200893 2.152956 19 O 2.923513 3.020534 3.564343 4.234841 4.304384 16 17 18 19 16 H 0.000000 17 S 3.894587 0.000000 18 O 2.688157 1.404149 0.000000 19 O 4.946593 1.427167 2.590295 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.337373 -1.431327 0.528208 2 1 0 1.057830 -2.415604 0.905034 3 6 0 2.460792 -1.254195 -0.203521 4 1 0 3.127833 -2.085337 -0.433823 5 6 0 2.818316 0.054607 -0.716301 6 1 0 3.732126 0.136692 -1.301659 7 6 0 2.028123 1.123610 -0.473211 8 1 0 2.277424 2.112614 -0.859941 9 6 0 0.806898 1.020058 0.326329 10 6 0 0.442288 -0.321726 0.854714 11 6 0 -0.732031 -0.533971 1.472104 12 1 0 -1.018520 -1.525269 1.824532 13 1 0 -1.253788 0.245723 2.030652 14 6 0 -0.021466 2.068927 0.463925 15 1 0 -0.845397 2.122197 1.168015 16 1 0 0.118514 3.000434 -0.073853 17 16 0 -2.048648 -0.229901 -0.264003 18 8 0 -1.754101 1.121231 -0.507558 19 8 0 -1.903327 -1.404847 -1.060991 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6908501 0.8177581 0.6812897 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7174750095 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.552893719600E-03 A.U. after 21 cycles NFock= 20 Conv=0.83D-08 -V/T= 1.0000 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=1.46D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.45D-03 Max=9.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.53D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=3.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.70D-05 Max=9.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.99D-06 Max=8.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.04D-06 Max=1.73D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.37D-07 Max=7.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.44D-07 Max=1.57D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=2.52D-08 Max=1.63D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.02D-09 Max=3.50D-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 -- -1.18154 -1.09846 -1.09124 -1.02341 -0.99677 Alpha occ. eigenvalues -- -0.90921 -0.84769 -0.77234 -0.74330 -0.70968 Alpha occ. eigenvalues -- -0.63558 -0.61380 -0.59615 -0.56982 -0.54091 Alpha occ. eigenvalues -- -0.53501 -0.52876 -0.51985 -0.50957 -0.49536 Alpha occ. eigenvalues -- -0.47804 -0.45560 -0.43764 -0.43246 -0.42420 Alpha occ. eigenvalues -- -0.40627 -0.38419 -0.34079 -0.30879 Alpha virt. eigenvalues -- -0.03820 0.00168 0.02624 0.03466 0.04969 Alpha virt. eigenvalues -- 0.09249 0.11483 0.13494 0.14133 0.15356 Alpha virt. eigenvalues -- 0.16685 0.18194 0.18868 0.19515 0.20382 Alpha virt. eigenvalues -- 0.20560 0.21199 0.21428 0.21547 0.22135 Alpha virt. eigenvalues -- 0.22248 0.22477 0.22991 0.30698 0.31376 Alpha virt. eigenvalues -- 0.32094 0.32603 0.35631 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.234896 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.838248 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.065176 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.856159 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.197735 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846706 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 4.094320 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854333 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.098003 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.827705 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.517730 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.820784 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.819717 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.161009 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.842768 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.849724 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.793282 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.638068 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 H 0.000000 3 C 0.000000 4 H 0.000000 5 C 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.643635 Mulliken charges: 1 1 C -0.234896 2 H 0.161752 3 C -0.065176 4 H 0.143841 5 C -0.197735 6 H 0.153294 7 C -0.094320 8 H 0.145667 9 C -0.098003 10 C 0.172295 11 C -0.517730 12 H 0.179216 13 H 0.180283 14 C -0.161009 15 H 0.157232 16 H 0.150276 17 S 1.206718 18 O -0.638068 19 O -0.643635 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.073144 3 C 0.078665 5 C -0.044441 7 C 0.051347 9 C -0.098003 10 C 0.172295 11 C -0.158232 14 C 0.146498 17 S 1.206718 18 O -0.638068 19 O -0.643635 APT charges: 1 1 C -0.234896 2 H 0.161752 3 C -0.065176 4 H 0.143841 5 C -0.197735 6 H 0.153294 7 C -0.094320 8 H 0.145667 9 C -0.098003 10 C 0.172295 11 C -0.517730 12 H 0.179216 13 H 0.180283 14 C -0.161009 15 H 0.157232 16 H 0.150276 17 S 1.206718 18 O -0.638068 19 O -0.643635 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.073144 3 C 0.078665 5 C -0.044441 7 C 0.051347 9 C -0.098003 10 C 0.172295 11 C -0.158232 14 C 0.146498 17 S 1.206718 18 O -0.638068 19 O -0.643635 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8247 Y= 1.3008 Z= 2.7163 Tot= 3.1226 N-N= 3.417174750095D+02 E-N=-6.117922520732D+02 KE=-3.447093466163D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 101.048 -4.878 123.220 -17.770 1.721 45.348 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008316 -0.000005061 0.000005234 2 1 -0.000006625 0.000001622 -0.000001230 3 6 0.000015392 0.000007212 -0.000005944 4 1 -0.000004014 0.000006170 -0.000001672 5 6 -0.000010738 0.000012678 0.000000739 6 1 -0.000008814 -0.000000129 0.000003632 7 6 0.000029683 -0.000022828 -0.000007921 8 1 -0.000001243 -0.000004015 -0.000001775 9 6 0.009662942 -0.025298431 0.001761357 10 6 0.035365907 0.015576879 -0.021030964 11 6 -0.023512158 -0.008041592 0.029363414 12 1 0.000002683 -0.000015704 0.000015792 13 1 -0.000035571 0.000005953 -0.000024267 14 6 -0.009379771 0.017318259 0.003683341 15 1 0.000015173 -0.000003795 -0.000012204 16 1 0.000013857 -0.000012883 0.000029487 17 16 -0.017605133 -0.036235270 -0.005159060 18 8 0.005448730 0.036800811 -0.008553423 19 8 0.000001382 -0.000089876 -0.000064537 ------------------------------------------------------------------- Cartesian Forces: Max 0.036800811 RMS 0.011592542 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.038259021 RMS 0.005976405 Search for a saddle point. Step number 1 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00837 0.00299 0.00529 0.00807 0.01039 Eigenvalues --- 0.01280 0.01503 0.01705 0.01922 0.02035 Eigenvalues --- 0.02166 0.02267 0.02331 0.02791 0.03004 Eigenvalues --- 0.03070 0.03193 0.04167 0.04897 0.05261 Eigenvalues --- 0.05776 0.06586 0.07244 0.08569 0.10382 Eigenvalues --- 0.10939 0.10972 0.11149 0.11204 0.13857 Eigenvalues --- 0.14676 0.14802 0.16437 0.23958 0.25836 Eigenvalues --- 0.25992 0.26240 0.27210 0.27316 0.27681 Eigenvalues --- 0.28001 0.30074 0.37662 0.39507 0.42536 Eigenvalues --- 0.49976 0.52035 0.64622 0.68579 0.69764 Eigenvalues --- 0.73031 Eigenvectors required to have negative eigenvalues: R18 R15 D28 D25 D35 1 -0.69673 -0.33264 0.29288 0.24336 -0.23222 D32 R19 A29 D36 D29 1 -0.17084 -0.14367 -0.12691 -0.12068 0.10951 RFO step: Lambda0=3.650415087D-04 Lambda=-8.49132127D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04036520 RMS(Int)= 0.00131113 Iteration 2 RMS(Cart)= 0.00111432 RMS(Int)= 0.00032590 Iteration 3 RMS(Cart)= 0.00000296 RMS(Int)= 0.00032589 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032589 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06053 0.00000 0.00000 -0.00113 -0.00113 2.05940 R2 2.55559 -0.00045 0.00000 0.00445 0.00444 2.56003 R3 2.76378 0.00023 0.00000 -0.00624 -0.00622 2.75757 R4 2.06039 -0.00001 0.00000 -0.00020 -0.00020 2.06019 R5 2.74090 -0.00073 0.00000 -0.00504 -0.00507 2.73583 R6 2.05662 -0.00001 0.00000 -0.00080 -0.00080 2.05581 R7 2.55376 -0.00030 0.00000 0.00473 0.00470 2.55847 R8 2.06131 0.00000 0.00000 -0.00068 -0.00068 2.06063 R9 2.76532 0.00044 0.00000 -0.00708 -0.00708 2.75824 R10 2.81088 -0.00838 0.00000 -0.05656 -0.05661 2.75427 R11 2.53903 0.02216 0.00000 0.04545 0.04528 2.58430 R12 2.53902 0.03699 0.00000 0.06085 0.06095 2.59998 R13 2.06054 0.00002 0.00000 -0.01059 -0.01059 2.04995 R14 2.06329 0.00001 0.00000 -0.01134 -0.01134 2.05195 R15 4.15740 0.01422 0.00000 0.10690 0.10699 4.26439 R16 2.05054 0.00045 0.00000 -0.00102 -0.00063 2.04991 R17 2.04973 -0.00002 0.00000 -0.00248 -0.00248 2.04725 R18 4.15909 0.00329 0.00000 -0.19365 -0.19410 3.96498 R19 4.06850 0.00039 0.00000 -0.01212 -0.01193 4.05657 R20 2.65346 0.03826 0.00000 0.08557 0.08565 2.73911 R21 2.69696 0.00011 0.00000 0.00204 0.00204 2.69899 A1 2.11553 0.00001 0.00000 0.00147 0.00146 2.11699 A2 2.03846 0.00000 0.00000 0.00508 0.00507 2.04353 A3 2.12919 -0.00001 0.00000 -0.00655 -0.00653 2.12267 A4 2.12077 0.00048 0.00000 -0.00021 -0.00020 2.12057 A5 2.11093 -0.00095 0.00000 -0.00290 -0.00293 2.10800 A6 2.05148 0.00047 0.00000 0.00311 0.00312 2.05460 A7 2.05464 0.00038 0.00000 0.00382 0.00385 2.05849 A8 2.10142 -0.00075 0.00000 -0.00395 -0.00400 2.09742 A9 2.12710 0.00037 0.00000 0.00013 0.00015 2.12725 A10 2.11742 -0.00020 0.00000 0.00027 0.00028 2.11770 A11 2.12973 0.00040 0.00000 -0.00589 -0.00590 2.12383 A12 2.03600 -0.00020 0.00000 0.00560 0.00560 2.04160 A13 2.05160 0.00007 0.00000 0.00966 0.00970 2.06129 A14 2.11208 -0.00227 0.00000 -0.01036 -0.01040 2.10167 A15 2.11378 0.00226 0.00000 -0.00056 -0.00062 2.11316 A16 2.04324 0.00124 0.00000 0.00958 0.00950 2.05274 A17 2.11489 -0.00069 0.00000 -0.01337 -0.01353 2.10136 A18 2.11761 -0.00050 0.00000 0.00312 0.00335 2.12096 A19 2.11972 0.00113 0.00000 -0.00796 -0.00804 2.11168 A20 2.14114 -0.00113 0.00000 -0.00479 -0.00480 2.13634 A21 1.70986 -0.00010 0.00000 -0.01977 -0.01934 1.69052 A22 1.93725 -0.00003 0.00000 0.01472 0.01472 1.95198 A23 1.79617 -0.00055 0.00000 0.02097 0.02066 1.81683 A24 1.58981 0.00056 0.00000 -0.00303 -0.00326 1.58655 A25 2.18085 0.00069 0.00000 -0.01213 -0.01267 2.16818 A26 2.14132 -0.00056 0.00000 -0.00830 -0.00856 2.13276 A27 1.67500 0.00310 0.00000 0.02217 0.02245 1.69744 A28 1.95794 -0.00015 0.00000 0.01733 0.01732 1.97526 A29 1.82610 -0.00182 0.00000 -0.06532 -0.06552 1.76058 A30 1.71564 -0.00313 0.00000 -0.02749 -0.02766 1.68798 A31 1.84000 0.00248 0.00000 0.00451 0.00286 1.84286 A32 2.31036 -0.00036 0.00000 -0.03720 -0.03764 2.27272 A33 2.09776 -0.00124 0.00000 0.02448 0.02406 2.12182 A34 1.98331 -0.00096 0.00000 -0.00120 0.00050 1.98382 D1 -0.00921 0.00006 0.00000 -0.00036 -0.00036 -0.00958 D2 3.12780 0.00018 0.00000 -0.00159 -0.00155 3.12625 D3 3.13064 0.00004 0.00000 0.00065 0.00060 3.13124 D4 -0.01553 0.00017 0.00000 -0.00058 -0.00059 -0.01612 D5 -3.12585 -0.00009 0.00000 -0.00762 -0.00765 -3.13351 D6 -0.11341 0.00034 0.00000 -0.01310 -0.01303 -0.12645 D7 0.01740 -0.00007 0.00000 -0.00858 -0.00857 0.00883 D8 3.02984 0.00035 0.00000 -0.01406 -0.01395 3.01589 D9 -3.13811 -0.00013 0.00000 0.00377 0.00370 -3.13441 D10 -0.00347 -0.00002 0.00000 0.00292 0.00285 -0.00062 D11 -0.00092 -0.00001 0.00000 0.00258 0.00255 0.00162 D12 3.13372 0.00010 0.00000 0.00173 0.00169 3.13541 D13 -3.13080 -0.00017 0.00000 0.00184 0.00182 -3.12898 D14 0.01981 -0.00019 0.00000 0.00470 0.00463 0.02444 D15 0.00355 -0.00006 0.00000 0.00097 0.00095 0.00450 D16 -3.12903 -0.00008 0.00000 0.00383 0.00376 -3.12527 D17 -0.01681 0.00024 0.00000 -0.01399 -0.01397 -0.03078 D18 -3.04475 -0.00044 0.00000 -0.00161 -0.00159 -3.04633 D19 3.13339 0.00022 0.00000 -0.01123 -0.01125 3.12214 D20 0.10546 -0.00046 0.00000 0.00115 0.00113 0.10659 D21 -0.00157 -0.00012 0.00000 0.01535 0.01540 0.01383 D22 -3.01379 -0.00053 0.00000 0.02214 0.02217 -2.99163 D23 3.02625 0.00026 0.00000 0.00228 0.00226 3.02852 D24 0.01403 -0.00016 0.00000 0.00907 0.00903 0.02306 D25 -2.94965 -0.00018 0.00000 0.06260 0.06237 -2.88728 D26 0.10104 -0.00049 0.00000 0.01777 0.01775 0.11880 D27 2.04957 -0.00069 0.00000 -0.05029 -0.05013 1.99944 D28 0.30966 -0.00073 0.00000 0.07480 0.07448 0.38415 D29 -2.92283 -0.00104 0.00000 0.02996 0.02987 -2.89296 D30 -0.97430 -0.00125 0.00000 -0.03809 -0.03802 -1.01232 D31 0.09114 0.00013 0.00000 -0.01975 -0.01967 0.07147 D32 2.76221 0.00008 0.00000 -0.01086 -0.01101 2.75120 D33 -1.83735 0.00044 0.00000 -0.02862 -0.02855 -1.86590 D34 3.09806 0.00070 0.00000 -0.02505 -0.02487 3.07319 D35 -0.51406 0.00065 0.00000 -0.01617 -0.01622 -0.53027 D36 1.16957 0.00102 0.00000 -0.03393 -0.03376 1.13581 D37 -1.11080 0.00214 0.00000 0.02254 0.02229 -1.08851 D38 1.30321 0.00122 0.00000 -0.03430 -0.03453 1.26868 D39 2.99190 0.00114 0.00000 0.03164 0.03164 3.02353 D40 -0.87728 0.00022 0.00000 -0.02520 -0.02518 -0.90246 D41 1.03990 0.00109 0.00000 0.01487 0.01484 1.05474 D42 -2.82927 0.00017 0.00000 -0.04197 -0.04198 -2.87125 D43 0.70200 -0.00019 0.00000 0.01184 0.01202 0.71402 D44 2.90201 -0.00014 0.00000 -0.00915 -0.00894 2.89307 D45 0.23116 0.00085 0.00000 -0.00791 -0.00803 0.22313 D46 -0.32049 0.00126 0.00000 -0.02157 -0.02039 -0.34088 D47 -1.85965 0.00088 0.00000 0.04212 0.04086 -1.81879 D48 -2.41130 0.00130 0.00000 0.02846 0.02850 -2.38280 Item Value Threshold Converged? Maximum Force 0.038259 0.000450 NO RMS Force 0.005976 0.000300 NO Maximum Displacement 0.151637 0.001800 NO RMS Displacement 0.040063 0.001200 NO Predicted change in Energy=-4.319769D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.355299 -1.430833 0.555344 2 1 0 1.086741 -2.409710 0.951971 3 6 0 2.472326 -1.256279 -0.190995 4 1 0 3.144515 -2.085439 -0.412823 5 6 0 2.808499 0.045398 -0.728188 6 1 0 3.712697 0.131762 -1.326913 7 6 0 2.004697 1.108363 -0.489433 8 1 0 2.233524 2.094627 -0.894378 9 6 0 0.803220 0.992021 0.331145 10 6 0 0.460506 -0.320365 0.864521 11 6 0 -0.739952 -0.548819 1.496713 12 1 0 -1.013047 -1.542836 1.834519 13 1 0 -1.260734 0.224338 2.053557 14 6 0 -0.049323 2.052916 0.464850 15 1 0 -0.824423 2.121317 1.220668 16 1 0 0.070609 2.965446 -0.106614 17 16 0 -2.061291 -0.195983 -0.298253 18 8 0 -1.698176 1.191836 -0.505806 19 8 0 -1.875447 -1.333844 -1.141234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089787 0.000000 3 C 1.354710 2.134624 0.000000 4 H 2.137089 2.490431 1.090208 0.000000 5 C 2.436904 3.437287 1.447740 2.180098 0.000000 6 H 3.397339 4.306743 2.180708 2.464624 1.087890 7 C 2.821488 3.911154 2.428842 3.391965 1.353882 8 H 3.911757 5.001316 3.432251 4.305201 2.134843 9 C 2.495051 3.469521 2.848402 3.937754 2.457524 10 C 1.459242 2.182929 2.457126 3.457022 2.860695 11 C 2.460529 2.663920 3.696970 4.593105 4.230223 12 H 2.694049 2.437103 4.041367 4.757130 4.867666 13 H 3.439166 3.696260 4.600650 5.551965 4.932422 14 C 3.757348 4.630654 4.211842 5.300650 3.690612 15 H 4.220381 4.924931 4.926408 6.009788 4.615799 16 H 4.627730 5.571842 4.857810 5.920650 4.050811 17 S 3.731832 4.046449 4.657189 5.539276 4.894687 18 O 4.162709 4.780377 4.846180 5.848148 4.655523 19 O 3.650412 3.783325 4.451078 5.127913 4.900231 6 7 8 9 10 6 H 0.000000 7 C 2.138314 0.000000 8 H 2.495572 1.090440 0.000000 9 C 3.457493 1.459600 2.182526 0.000000 10 C 3.947601 2.501796 3.474119 1.457497 0.000000 11 C 5.316215 3.771489 4.641841 2.472674 1.375848 12 H 5.927191 4.640732 5.587329 3.461857 2.146320 13 H 6.014247 4.232180 4.939448 2.795701 2.161753 14 C 4.588468 2.453943 2.657185 1.367554 2.460107 15 H 5.570813 3.457520 3.718222 2.171585 2.782030 16 H 4.773227 2.708506 2.461117 2.150060 3.448430 17 S 5.874052 4.274357 4.903845 3.164319 2.779743 18 O 5.574542 3.703851 4.052689 2.645259 2.970598 19 O 5.780123 4.630846 5.357144 3.840937 3.241430 11 12 13 14 15 11 C 0.000000 12 H 1.084787 0.000000 13 H 1.085845 1.797840 0.000000 14 C 2.882835 3.966635 2.708359 0.000000 15 H 2.685695 3.720001 2.117215 1.084767 0.000000 16 H 3.946862 5.026620 3.735303 1.083358 1.809782 17 S 2.256620 2.731583 2.519638 3.112537 3.034277 18 O 2.821020 3.664007 2.770874 2.098178 2.146646 19 O 2.977310 3.105240 3.607283 4.169458 4.315248 16 17 18 19 16 H 0.000000 17 S 3.817899 0.000000 18 O 2.536464 1.449472 0.000000 19 O 4.831300 1.428244 2.610412 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.396332 -1.412619 0.533389 2 1 0 1.158315 -2.403883 0.918592 3 6 0 2.501698 -1.196992 -0.219546 4 1 0 3.194619 -2.004087 -0.458317 5 6 0 2.797183 0.120708 -0.741375 6 1 0 3.693506 0.240271 -1.346202 7 6 0 1.966390 1.157614 -0.481367 8 1 0 2.164417 2.155272 -0.874460 9 6 0 0.775634 0.996816 0.347293 10 6 0 0.473874 -0.331717 0.865211 11 6 0 -0.714374 -0.601978 1.503948 12 1 0 -0.957009 -1.607698 1.830165 13 1 0 -1.251544 0.148775 2.075681 14 6 0 -0.104719 2.031732 0.502635 15 1 0 -0.874933 2.068300 1.265625 16 1 0 -0.014926 2.954939 -0.057089 17 16 0 -2.060231 -0.261510 -0.275120 18 8 0 -1.737381 1.138547 -0.466377 19 8 0 -1.850226 -1.382186 -1.135273 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6770919 0.8149199 0.6870346 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5183207981 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: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\rotateda_frzoptPM6_opt+freqPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999881 -0.011398 -0.000723 -0.010355 Ang= -1.77 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.528007688229E-02 A.U. after 16 cycles NFock= 15 Conv=0.91D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000365482 0.000086323 0.000378563 2 1 0.000009169 0.000009857 0.000008578 3 6 0.000359764 0.000358259 -0.000308139 4 1 -0.000016206 0.000013380 -0.000000624 5 6 0.000165626 -0.000632952 0.000091851 6 1 -0.000023273 -0.000001288 -0.000007907 7 6 -0.000493003 0.000387408 0.000381847 8 1 -0.000011568 -0.000030656 -0.000028371 9 6 0.003069344 -0.003000853 -0.000426355 10 6 0.004446429 0.000412882 -0.002708709 11 6 -0.003576841 -0.001060634 0.003988600 12 1 0.000078492 -0.000103502 -0.000149108 13 1 0.000110099 0.000176171 -0.000130217 14 6 -0.004913052 0.001610408 -0.001095844 15 1 0.000443160 0.000095444 0.000579444 16 1 0.000119999 0.000139553 -0.000108970 17 16 -0.002627221 -0.005368632 -0.000327858 18 8 0.002851582 0.006993992 -0.000122820 19 8 0.000372982 -0.000085160 -0.000013960 ------------------------------------------------------------------- Cartesian Forces: Max 0.006993992 RMS 0.001868432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006021862 RMS 0.000919020 Search for a saddle point. Step number 2 out of a maximum of 113 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 --- -0.01277 0.00309 0.00539 0.00807 0.01041 Eigenvalues --- 0.01297 0.01522 0.01726 0.01974 0.02129 Eigenvalues --- 0.02159 0.02286 0.02342 0.02793 0.03010 Eigenvalues --- 0.03084 0.03182 0.04196 0.04916 0.05259 Eigenvalues --- 0.05760 0.06579 0.07326 0.08534 0.10381 Eigenvalues --- 0.10937 0.10970 0.11149 0.11203 0.13853 Eigenvalues --- 0.14676 0.14799 0.16434 0.23925 0.25833 Eigenvalues --- 0.25985 0.26239 0.27188 0.27303 0.27680 Eigenvalues --- 0.28001 0.30009 0.37484 0.39508 0.42529 Eigenvalues --- 0.49675 0.51631 0.64618 0.68533 0.69426 Eigenvalues --- 0.72318 Eigenvectors required to have negative eigenvalues: R18 R15 D28 D25 D35 1 -0.71365 -0.33085 0.29277 0.25029 -0.21903 D32 R19 A29 D36 D22 1 -0.16247 -0.15014 -0.11573 -0.11165 0.09107 RFO step: Lambda0=4.431329959D-04 Lambda=-3.73776619D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01698198 RMS(Int)= 0.00033660 Iteration 2 RMS(Cart)= 0.00031406 RMS(Int)= 0.00015941 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00015941 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05940 -0.00001 0.00000 -0.00008 -0.00008 2.05932 R2 2.56003 0.00030 0.00000 -0.00223 -0.00222 2.55781 R3 2.75757 -0.00024 0.00000 0.00393 0.00393 2.76149 R4 2.06019 -0.00002 0.00000 -0.00008 -0.00008 2.06011 R5 2.73583 -0.00035 0.00000 0.00317 0.00318 2.73902 R6 2.05581 -0.00002 0.00000 0.00008 0.00008 2.05590 R7 2.55847 0.00041 0.00000 -0.00170 -0.00169 2.55677 R8 2.06063 -0.00002 0.00000 -0.00005 -0.00005 2.06058 R9 2.75824 -0.00038 0.00000 0.00240 0.00239 2.76064 R10 2.75427 0.00004 0.00000 0.00985 0.00977 2.76404 R11 2.58430 0.00426 0.00000 -0.00331 -0.00338 2.58092 R12 2.59998 0.00488 0.00000 -0.00629 -0.00628 2.59369 R13 2.04995 0.00003 0.00000 -0.00398 -0.00398 2.04597 R14 2.05195 0.00001 0.00000 -0.00389 -0.00389 2.04806 R15 4.26439 0.00148 0.00000 0.11278 0.11275 4.37714 R16 2.04991 0.00018 0.00000 -0.00095 -0.00095 2.04896 R17 2.04725 0.00019 0.00000 -0.00042 -0.00042 2.04683 R18 3.96498 -0.00184 0.00000 0.09752 0.09758 4.06256 R19 4.05657 -0.00014 0.00000 0.03489 0.03490 4.09147 R20 2.73911 0.00602 0.00000 -0.00121 -0.00113 2.73798 R21 2.69899 0.00012 0.00000 -0.00481 -0.00481 2.69418 A1 2.11699 0.00004 0.00000 0.00132 0.00132 2.11831 A2 2.04353 0.00004 0.00000 -0.00147 -0.00147 2.04206 A3 2.12267 -0.00008 0.00000 0.00015 0.00014 2.12281 A4 2.12057 0.00001 0.00000 0.00068 0.00068 2.12125 A5 2.10800 -0.00003 0.00000 0.00087 0.00087 2.10887 A6 2.05460 0.00002 0.00000 -0.00155 -0.00155 2.05305 A7 2.05849 -0.00001 0.00000 -0.00167 -0.00166 2.05682 A8 2.09742 0.00002 0.00000 0.00137 0.00136 2.09878 A9 2.12725 -0.00001 0.00000 0.00030 0.00030 2.12755 A10 2.11770 -0.00001 0.00000 0.00071 0.00073 2.11842 A11 2.12383 -0.00001 0.00000 0.00046 0.00042 2.12425 A12 2.04160 0.00002 0.00000 -0.00114 -0.00113 2.04048 A13 2.06129 -0.00004 0.00000 -0.00153 -0.00148 2.05981 A14 2.10167 -0.00009 0.00000 0.00167 0.00179 2.10347 A15 2.11316 0.00014 0.00000 0.00097 0.00075 2.11391 A16 2.05274 0.00014 0.00000 -0.00117 -0.00119 2.05155 A17 2.10136 0.00008 0.00000 0.00093 0.00099 2.10235 A18 2.12096 -0.00022 0.00000 0.00224 0.00207 2.12303 A19 2.11168 -0.00004 0.00000 0.00884 0.00815 2.11983 A20 2.13634 -0.00004 0.00000 0.00771 0.00673 2.14308 A21 1.69052 -0.00033 0.00000 -0.02168 -0.02175 1.66877 A22 1.95198 0.00015 0.00000 0.01208 0.01129 1.96326 A23 1.81683 0.00019 0.00000 -0.01320 -0.01297 1.80386 A24 1.58655 0.00002 0.00000 -0.03145 -0.03139 1.55516 A25 2.16818 -0.00011 0.00000 -0.00196 -0.00205 2.16613 A26 2.13276 -0.00013 0.00000 0.00224 0.00227 2.13503 A27 1.69744 0.00037 0.00000 -0.00293 -0.00304 1.69440 A28 1.97526 0.00014 0.00000 0.00148 0.00142 1.97668 A29 1.76058 -0.00036 0.00000 0.01377 0.01382 1.77440 A30 1.68798 -0.00006 0.00000 -0.00590 -0.00596 1.68202 A31 1.84286 -0.00005 0.00000 -0.00653 -0.00654 1.83632 A32 2.27272 -0.00005 0.00000 0.00711 0.00711 2.27983 A33 2.12182 -0.00022 0.00000 -0.01280 -0.01281 2.10901 A34 1.98382 -0.00037 0.00000 -0.00121 -0.00115 1.98267 D1 -0.00958 0.00001 0.00000 0.00140 0.00140 -0.00818 D2 3.12625 0.00001 0.00000 0.00185 0.00185 3.12809 D3 3.13124 0.00001 0.00000 0.00126 0.00124 3.13248 D4 -0.01612 0.00001 0.00000 0.00171 0.00170 -0.01443 D5 -3.13351 -0.00001 0.00000 0.00206 0.00209 -3.13142 D6 -0.12645 0.00001 0.00000 0.01868 0.01865 -0.10779 D7 0.00883 -0.00001 0.00000 0.00220 0.00223 0.01106 D8 3.01589 0.00001 0.00000 0.01882 0.01880 3.03469 D9 -3.13441 0.00001 0.00000 -0.00165 -0.00165 -3.13606 D10 -0.00062 0.00000 0.00000 -0.00135 -0.00136 -0.00198 D11 0.00162 0.00001 0.00000 -0.00121 -0.00121 0.00041 D12 3.13541 0.00000 0.00000 -0.00090 -0.00092 3.13449 D13 -3.12898 0.00001 0.00000 -0.00044 -0.00042 -3.12940 D14 0.02444 -0.00001 0.00000 -0.00304 -0.00303 0.02141 D15 0.00450 0.00000 0.00000 -0.00013 -0.00013 0.00437 D16 -3.12527 -0.00002 0.00000 -0.00273 -0.00274 -3.12801 D17 -0.03078 0.00001 0.00000 0.00692 0.00691 -0.02387 D18 -3.04633 -0.00004 0.00000 -0.00303 -0.00299 -3.04932 D19 3.12214 -0.00001 0.00000 0.00441 0.00440 3.12654 D20 0.10659 -0.00006 0.00000 -0.00554 -0.00550 0.10109 D21 0.01383 0.00000 0.00000 -0.00630 -0.00632 0.00751 D22 -2.99163 -0.00004 0.00000 -0.02301 -0.02300 -3.01463 D23 3.02852 0.00003 0.00000 0.00377 0.00372 3.03223 D24 0.02306 -0.00001 0.00000 -0.01294 -0.01296 0.01009 D25 -2.88728 0.00071 0.00000 -0.03214 -0.03215 -2.91943 D26 0.11880 -0.00018 0.00000 -0.01510 -0.01510 0.10370 D27 1.99944 -0.00041 0.00000 0.00051 0.00053 1.99997 D28 0.38415 0.00067 0.00000 -0.04221 -0.04221 0.34194 D29 -2.89296 -0.00021 0.00000 -0.02517 -0.02515 -2.91811 D30 -1.01232 -0.00045 0.00000 -0.00956 -0.00952 -1.02184 D31 0.07147 -0.00017 0.00000 -0.02082 -0.02102 0.05046 D32 2.75120 0.00003 0.00000 0.05742 0.05758 2.80878 D33 -1.86590 -0.00016 0.00000 0.00706 0.00694 -1.85897 D34 3.07319 -0.00012 0.00000 -0.00381 -0.00402 3.06917 D35 -0.53027 0.00008 0.00000 0.07443 0.07458 -0.45570 D36 1.13581 -0.00011 0.00000 0.02407 0.02393 1.15975 D37 -1.08851 -0.00001 0.00000 -0.02662 -0.02681 -1.11532 D38 1.26868 -0.00012 0.00000 -0.02453 -0.02468 1.24400 D39 3.02353 0.00010 0.00000 -0.02359 -0.02361 2.99993 D40 -0.90246 -0.00001 0.00000 -0.02149 -0.02148 -0.92394 D41 1.05474 -0.00008 0.00000 -0.02574 -0.02563 1.02911 D42 -2.87125 -0.00019 0.00000 -0.02364 -0.02351 -2.89475 D43 0.71402 0.00011 0.00000 -0.01577 -0.01589 0.69813 D44 2.89307 -0.00002 0.00000 -0.01037 -0.01044 2.88263 D45 0.22313 0.00014 0.00000 0.02072 0.02051 0.24364 D46 -0.34088 0.00009 0.00000 0.02914 0.02906 -0.31182 D47 -1.81879 0.00031 0.00000 0.03198 0.03191 -1.78688 D48 -2.38280 0.00026 0.00000 0.04040 0.04046 -2.34233 Item Value Threshold Converged? Maximum Force 0.006022 0.000450 NO RMS Force 0.000919 0.000300 NO Maximum Displacement 0.066545 0.001800 NO RMS Displacement 0.017008 0.001200 NO Predicted change in Energy= 3.917695D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.354478 -1.433287 0.554700 2 1 0 1.085119 -2.411829 0.951497 3 6 0 2.467359 -1.259274 -0.195818 4 1 0 3.137006 -2.088820 -0.423592 5 6 0 2.805639 0.044313 -0.731599 6 1 0 3.708513 0.127975 -1.332781 7 6 0 2.007233 1.109245 -0.488630 8 1 0 2.238140 2.095675 -0.891908 9 6 0 0.804723 0.995787 0.333091 10 6 0 0.461486 -0.320527 0.870585 11 6 0 -0.723579 -0.543973 1.525957 12 1 0 -1.004286 -1.533370 1.864323 13 1 0 -1.265892 0.239886 2.041756 14 6 0 -0.041207 2.058609 0.474963 15 1 0 -0.832453 2.111487 1.214398 16 1 0 0.088464 2.980130 -0.079267 17 16 0 -2.073483 -0.209022 -0.326267 18 8 0 -1.733390 1.185560 -0.523039 19 8 0 -1.853632 -1.344648 -1.159717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089747 0.000000 3 C 1.353536 2.134316 0.000000 4 H 2.136395 2.491073 1.090163 0.000000 5 C 2.437977 3.438842 1.449425 2.180580 0.000000 6 H 3.397293 4.307056 2.181194 2.463214 1.087934 7 C 2.824729 3.914362 2.430501 3.392380 1.352985 8 H 3.914985 5.004518 3.434060 4.305494 2.134442 9 C 2.500348 3.474608 2.851211 3.940421 2.458156 10 C 1.461319 2.183807 2.458045 3.458347 2.862718 11 C 2.460191 2.662757 3.695706 4.592538 4.230605 12 H 2.699796 2.443472 4.046186 4.763757 4.872722 13 H 3.446330 3.707764 4.603410 5.557547 4.930225 14 C 3.761333 4.634707 4.213216 5.301849 3.690218 15 H 4.217024 4.920019 4.923362 6.006846 4.614740 16 H 4.634970 5.579339 4.862640 5.925067 4.053098 17 S 3.745110 4.057315 4.662541 5.540064 4.902480 18 O 4.189846 4.802027 4.871404 5.869601 4.684947 19 O 3.638551 3.772579 4.428019 5.099229 4.880707 6 7 8 9 10 6 H 0.000000 7 C 2.137718 0.000000 8 H 2.495639 1.090411 0.000000 9 C 3.458356 1.460865 2.182902 0.000000 10 C 3.949577 2.506202 3.478637 1.462667 0.000000 11 C 5.316703 3.774788 4.646030 2.475782 1.372523 12 H 5.932286 4.646401 5.592862 3.466096 2.146390 13 H 6.012049 4.227527 4.932401 2.788973 2.160912 14 C 4.588648 2.454772 2.658031 1.365765 2.463636 15 H 5.571608 3.459568 3.723616 2.168371 2.776180 16 H 4.776070 2.710989 2.462468 2.149577 3.454808 17 S 5.878615 4.291437 4.921552 3.189105 2.805523 18 O 5.602542 3.741559 4.091140 2.685328 3.004658 19 O 5.756390 4.623659 5.352583 3.843561 3.245108 11 12 13 14 15 11 C 0.000000 12 H 1.082679 0.000000 13 H 1.083785 1.801210 0.000000 14 C 2.888538 3.969906 2.694893 0.000000 15 H 2.675891 3.706334 2.091717 1.084265 0.000000 16 H 3.956698 5.034215 3.720478 1.083137 1.810027 17 S 2.316283 2.774125 2.541901 3.148693 3.049356 18 O 2.865203 3.691026 2.773270 2.149815 2.165113 19 O 3.021745 3.146717 3.620169 4.187985 4.315565 16 17 18 19 16 H 0.000000 17 S 3.860793 0.000000 18 O 2.595490 1.448877 0.000000 19 O 4.862388 1.425700 2.611853 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.398966 -1.409016 0.542124 2 1 0 1.161243 -2.396295 0.937493 3 6 0 2.495937 -1.201923 -0.223271 4 1 0 3.183864 -2.012338 -0.465015 5 6 0 2.791978 0.112794 -0.756854 6 1 0 3.683571 0.223276 -1.370415 7 6 0 1.969365 1.155030 -0.496820 8 1 0 2.168352 2.149210 -0.898077 9 6 0 0.782236 1.005748 0.341373 10 6 0 0.481600 -0.321832 0.876673 11 6 0 -0.687590 -0.579776 1.547699 12 1 0 -0.937212 -1.577914 1.884748 13 1 0 -1.242884 0.186904 2.075373 14 6 0 -0.089281 2.045120 0.500990 15 1 0 -0.870903 2.073393 1.251922 16 1 0 0.008050 2.972487 -0.050103 17 16 0 -2.072420 -0.271432 -0.283240 18 8 0 -1.772077 1.132613 -0.477393 19 8 0 -1.834750 -1.396698 -1.125802 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6570303 0.8092193 0.6844935 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.8132509042 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: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\rotateda_frzoptPM6_opt+freqPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.004342 -0.001490 -0.000534 Ang= 0.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.542908306005E-02 A.U. after 16 cycles NFock= 15 Conv=0.34D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000135080 -0.000043710 -0.000115261 2 1 0.000019943 0.000009832 0.000012188 3 6 -0.000162206 -0.000205852 0.000135407 4 1 -0.000002808 0.000011871 0.000010151 5 6 -0.000082252 0.000326234 -0.000025657 6 1 0.000003190 0.000000552 0.000009784 7 6 0.000273856 -0.000163246 -0.000281205 8 1 -0.000005800 -0.000005396 0.000003772 9 6 -0.000836668 0.000960479 0.000098974 10 6 0.000125703 -0.000191914 0.000197465 11 6 0.001120612 -0.000488730 0.001450508 12 1 0.000111745 -0.000245549 0.000251361 13 1 -0.000111858 0.000203797 0.000125877 14 6 0.001554901 -0.000078458 0.000682142 15 1 -0.000091136 0.000003822 -0.000217339 16 1 -0.000107179 -0.000162452 -0.000055922 17 16 -0.001132705 0.000766472 -0.001716655 18 8 -0.000750337 -0.000660400 -0.000426586 19 8 -0.000062081 -0.000037352 -0.000139002 ------------------------------------------------------------------- Cartesian Forces: Max 0.001716655 RMS 0.000512191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002153628 RMS 0.000268173 Search for a saddle point. Step number 3 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.02002 0.00395 0.00549 0.00807 0.01040 Eigenvalues --- 0.01319 0.01472 0.01714 0.01984 0.02107 Eigenvalues --- 0.02159 0.02275 0.02336 0.02795 0.03006 Eigenvalues --- 0.03085 0.03196 0.04193 0.04873 0.05259 Eigenvalues --- 0.05764 0.06578 0.06965 0.08549 0.10381 Eigenvalues --- 0.10936 0.10970 0.11149 0.11203 0.13851 Eigenvalues --- 0.14676 0.14801 0.16435 0.23944 0.25835 Eigenvalues --- 0.25987 0.26240 0.27196 0.27306 0.27675 Eigenvalues --- 0.28001 0.30031 0.37500 0.39498 0.42530 Eigenvalues --- 0.49688 0.51625 0.64617 0.68504 0.69414 Eigenvalues --- 0.72328 Eigenvectors required to have negative eigenvalues: R18 R15 D28 D25 D35 1 -0.67104 -0.44314 0.27641 0.23917 -0.22913 D32 R19 A24 D36 A29 1 -0.17428 -0.15306 0.10835 -0.08870 -0.08018 RFO step: Lambda0=1.488606282D-04 Lambda=-8.78337110D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01495562 RMS(Int)= 0.00011377 Iteration 2 RMS(Cart)= 0.00011915 RMS(Int)= 0.00002811 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002811 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05932 -0.00001 0.00000 -0.00019 -0.00019 2.05913 R2 2.55781 -0.00014 0.00000 0.00098 0.00098 2.55879 R3 2.76149 0.00006 0.00000 -0.00173 -0.00174 2.75976 R4 2.06011 -0.00001 0.00000 -0.00007 -0.00007 2.06004 R5 2.73902 0.00021 0.00000 -0.00147 -0.00147 2.73755 R6 2.05590 0.00000 0.00000 -0.00014 -0.00014 2.05576 R7 2.55677 -0.00019 0.00000 0.00104 0.00104 2.55781 R8 2.06058 -0.00001 0.00000 -0.00005 -0.00005 2.06053 R9 2.76064 0.00024 0.00000 -0.00201 -0.00201 2.75862 R10 2.76404 0.00039 0.00000 -0.00353 -0.00353 2.76051 R11 2.58092 -0.00083 0.00000 0.00453 0.00454 2.58547 R12 2.59369 0.00012 0.00000 0.00441 0.00439 2.59808 R13 2.04597 0.00027 0.00000 0.00037 0.00037 2.04634 R14 2.04806 0.00026 0.00000 0.00030 0.00030 2.04836 R15 4.37714 0.00215 0.00000 0.00226 0.00225 4.37939 R16 2.04896 -0.00010 0.00000 0.00044 0.00050 2.04946 R17 2.04683 -0.00012 0.00000 0.00009 0.00009 2.04692 R18 4.06256 0.00083 0.00000 -0.07504 -0.07503 3.98753 R19 4.09147 0.00016 0.00000 -0.00808 -0.00811 4.08336 R20 2.73798 -0.00032 0.00000 0.00540 0.00541 2.74339 R21 2.69418 0.00010 0.00000 0.00058 0.00058 2.69476 A1 2.11831 -0.00001 0.00000 -0.00026 -0.00026 2.11806 A2 2.04206 0.00000 0.00000 0.00069 0.00070 2.04276 A3 2.12281 0.00001 0.00000 -0.00043 -0.00044 2.12236 A4 2.12125 -0.00002 0.00000 -0.00031 -0.00031 2.12094 A5 2.10887 0.00004 0.00000 -0.00024 -0.00024 2.10863 A6 2.05305 -0.00002 0.00000 0.00055 0.00055 2.05360 A7 2.05682 -0.00003 0.00000 0.00066 0.00066 2.05749 A8 2.09878 0.00005 0.00000 -0.00038 -0.00038 2.09840 A9 2.12755 -0.00002 0.00000 -0.00028 -0.00028 2.12727 A10 2.11842 0.00000 0.00000 -0.00040 -0.00040 2.11803 A11 2.12425 0.00001 0.00000 -0.00042 -0.00043 2.12382 A12 2.04048 -0.00001 0.00000 0.00081 0.00081 2.04129 A13 2.05981 -0.00011 0.00000 0.00075 0.00073 2.06055 A14 2.10347 -0.00010 0.00000 -0.00022 -0.00022 2.10325 A15 2.11391 0.00020 0.00000 -0.00117 -0.00116 2.11275 A16 2.05155 -0.00001 0.00000 0.00062 0.00062 2.05217 A17 2.10235 0.00004 0.00000 0.00005 0.00007 2.10242 A18 2.12303 -0.00003 0.00000 -0.00129 -0.00132 2.12171 A19 2.11983 0.00002 0.00000 -0.00233 -0.00235 2.11748 A20 2.14308 -0.00008 0.00000 -0.00084 -0.00086 2.14221 A21 1.66877 -0.00012 0.00000 -0.00059 -0.00059 1.66818 A22 1.96326 0.00002 0.00000 -0.00072 -0.00075 1.96252 A23 1.80386 0.00029 0.00000 0.01175 0.01176 1.81562 A24 1.55516 -0.00005 0.00000 0.00008 0.00009 1.55525 A25 2.16613 0.00009 0.00000 -0.00109 -0.00115 2.16498 A26 2.13503 0.00000 0.00000 -0.00171 -0.00175 2.13328 A27 1.69440 0.00020 0.00000 0.00711 0.00712 1.70152 A28 1.97668 -0.00005 0.00000 0.00137 0.00137 1.97805 A29 1.77440 -0.00023 0.00000 -0.02312 -0.02316 1.75124 A30 1.68202 -0.00011 0.00000 -0.00183 -0.00181 1.68021 A31 1.83632 0.00018 0.00000 0.00199 0.00199 1.83831 A32 2.27983 -0.00010 0.00000 -0.00142 -0.00144 2.27839 A33 2.10901 0.00006 0.00000 0.00750 0.00744 2.11645 A34 1.98267 0.00016 0.00000 0.00176 0.00195 1.98462 D1 -0.00818 0.00001 0.00000 0.00016 0.00016 -0.00802 D2 3.12809 0.00003 0.00000 0.00003 0.00004 3.12813 D3 3.13248 -0.00002 0.00000 -0.00032 -0.00032 3.13217 D4 -0.01443 0.00000 0.00000 -0.00044 -0.00044 -0.01487 D5 -3.13142 -0.00001 0.00000 -0.00712 -0.00712 -3.13854 D6 -0.10779 0.00000 0.00000 -0.01301 -0.01301 -0.12080 D7 0.01106 0.00002 0.00000 -0.00667 -0.00666 0.00440 D8 3.03469 0.00003 0.00000 -0.01256 -0.01255 3.02214 D9 -3.13606 -0.00001 0.00000 0.00297 0.00297 -3.13309 D10 -0.00198 -0.00001 0.00000 0.00307 0.00307 0.00108 D11 0.00041 0.00001 0.00000 0.00285 0.00285 0.00326 D12 3.13449 0.00000 0.00000 0.00295 0.00295 3.13744 D13 -3.12940 0.00001 0.00000 -0.00005 -0.00005 -3.12945 D14 0.02141 0.00000 0.00000 0.00178 0.00177 0.02318 D15 0.00437 0.00001 0.00000 0.00005 0.00005 0.00442 D16 -3.12801 0.00000 0.00000 0.00188 0.00188 -3.12613 D17 -0.02387 0.00002 0.00000 -0.00888 -0.00888 -0.03275 D18 -3.04932 0.00001 0.00000 -0.00268 -0.00268 -3.05200 D19 3.12654 0.00001 0.00000 -0.00713 -0.00713 3.11941 D20 0.10109 0.00001 0.00000 -0.00093 -0.00093 0.10017 D21 0.00751 -0.00003 0.00000 0.01100 0.01100 0.01851 D22 -3.01463 -0.00005 0.00000 0.01687 0.01686 -2.99777 D23 3.03223 -0.00005 0.00000 0.00483 0.00483 3.03706 D24 0.01009 -0.00006 0.00000 0.01069 0.01069 0.02078 D25 -2.91943 -0.00031 0.00000 0.02284 0.02285 -2.89658 D26 0.10370 0.00003 0.00000 0.00707 0.00706 0.11076 D27 1.99997 -0.00011 0.00000 -0.01698 -0.01700 1.98297 D28 0.34194 -0.00030 0.00000 0.02910 0.02911 0.37105 D29 -2.91811 0.00004 0.00000 0.01334 0.01332 -2.90479 D30 -1.02184 -0.00010 0.00000 -0.01071 -0.01074 -1.03259 D31 0.05046 0.00009 0.00000 -0.00128 -0.00129 0.04917 D32 2.80878 -0.00004 0.00000 -0.01402 -0.01402 2.79475 D33 -1.85897 -0.00019 0.00000 -0.01441 -0.01441 -1.87338 D34 3.06917 0.00010 0.00000 -0.00727 -0.00727 3.06189 D35 -0.45570 -0.00002 0.00000 -0.02002 -0.02001 -0.47571 D36 1.15975 -0.00018 0.00000 -0.02041 -0.02040 1.13934 D37 -1.11532 0.00015 0.00000 0.00697 0.00700 -1.10832 D38 1.24400 0.00007 0.00000 0.00532 0.00534 1.24934 D39 2.99993 0.00010 0.00000 0.00637 0.00637 3.00630 D40 -0.92394 0.00001 0.00000 0.00472 0.00472 -0.91922 D41 1.02911 0.00007 0.00000 0.00611 0.00611 1.03522 D42 -2.89475 -0.00002 0.00000 0.00446 0.00446 -2.89030 D43 0.69813 -0.00011 0.00000 0.00300 0.00304 0.70117 D44 2.88263 -0.00012 0.00000 -0.00328 -0.00326 2.87937 D45 0.24364 0.00003 0.00000 -0.00193 -0.00196 0.24167 D46 -0.31182 0.00007 0.00000 -0.00775 -0.00766 -0.31948 D47 -1.78688 -0.00006 0.00000 -0.00213 -0.00219 -1.78906 D48 -2.34233 -0.00002 0.00000 -0.00795 -0.00788 -2.35022 Item Value Threshold Converged? Maximum Force 0.002154 0.000450 NO RMS Force 0.000268 0.000300 YES Maximum Displacement 0.051057 0.001800 NO RMS Displacement 0.014949 0.001200 NO Predicted change in Energy= 3.088721D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.361769 -1.433869 0.566146 2 1 0 1.099696 -2.410735 0.971577 3 6 0 2.472285 -1.259124 -0.188626 4 1 0 3.146325 -2.086554 -0.410911 5 6 0 2.800737 0.041462 -0.735593 6 1 0 3.699966 0.126084 -1.341946 7 6 0 1.997265 1.104089 -0.496188 8 1 0 2.220912 2.088640 -0.907986 9 6 0 0.801823 0.989897 0.333810 10 6 0 0.463770 -0.324290 0.874695 11 6 0 -0.727427 -0.551192 1.522591 12 1 0 -1.006144 -1.542523 1.857551 13 1 0 -1.268829 0.229433 2.044554 14 6 0 -0.049521 2.051545 0.475253 15 1 0 -0.822661 2.113015 1.233330 16 1 0 0.069924 2.967196 -0.090967 17 16 0 -2.066325 -0.188433 -0.333869 18 8 0 -1.709588 1.206907 -0.516377 19 8 0 -1.853739 -1.317630 -1.178391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089644 0.000000 3 C 1.354054 2.134544 0.000000 4 H 2.136651 2.490994 1.090128 0.000000 5 C 2.437571 3.438203 1.448647 2.180206 0.000000 6 H 3.397268 4.306883 2.180860 2.463556 1.087859 7 C 2.823764 3.913305 2.430024 3.392317 1.353536 8 H 3.913983 5.003425 3.433394 4.305313 2.134679 9 C 2.498432 3.472719 2.849821 3.939016 2.457399 10 C 1.460401 2.183355 2.457377 3.457522 2.861506 11 C 2.461432 2.664563 3.696970 4.593661 4.230671 12 H 2.699360 2.444035 4.045569 4.762865 4.870908 13 H 3.445622 3.705628 4.604219 5.557579 4.932131 14 C 3.761397 4.634542 4.214353 5.303072 3.691957 15 H 4.218679 4.922224 4.924424 6.007724 4.614867 16 H 4.633576 5.577775 4.862371 5.925115 4.053739 17 S 3.756723 4.082464 4.665454 5.548019 4.889021 18 O 4.192706 4.815955 4.865880 5.868381 4.663620 19 O 3.660111 3.813138 4.438191 5.116728 4.869019 6 7 8 9 10 6 H 0.000000 7 C 2.137988 0.000000 8 H 2.495506 1.090383 0.000000 9 C 3.457393 1.459801 2.182454 0.000000 10 C 3.948329 2.504236 3.476742 1.460797 0.000000 11 C 5.316586 3.773510 4.644258 2.475231 1.374847 12 H 5.930304 4.643826 5.589941 3.464634 2.147264 13 H 6.013983 4.229393 4.934819 2.791514 2.162655 14 C 4.590018 2.455749 2.658870 1.368170 2.463253 15 H 5.570825 3.458489 3.721446 2.170133 2.779205 16 H 4.776407 2.711091 2.462951 2.150772 3.452752 17 S 5.862188 4.267286 4.888259 3.171834 2.807217 18 O 5.577904 3.708334 4.047177 2.660281 3.000522 19 O 5.740618 4.600040 5.317761 3.829288 3.251574 11 12 13 14 15 11 C 0.000000 12 H 1.082875 0.000000 13 H 1.083945 1.801055 0.000000 14 C 2.886298 3.967770 2.696203 0.000000 15 H 2.681556 3.712988 2.098817 1.084530 0.000000 16 H 3.952012 5.029136 3.721298 1.083184 1.811103 17 S 2.317474 2.785654 2.543129 3.120846 3.049504 18 O 2.865823 3.699964 2.776345 2.110110 2.160820 19 O 3.025113 3.160054 3.622554 4.164263 4.318431 16 17 18 19 16 H 0.000000 17 S 3.818449 0.000000 18 O 2.538947 1.451738 0.000000 19 O 4.821069 1.426008 2.613873 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.420505 -1.404491 0.540797 2 1 0 1.201483 -2.395646 0.936983 3 6 0 2.511205 -1.178685 -0.229170 4 1 0 3.211652 -1.977475 -0.473480 5 6 0 2.782239 0.140258 -0.763499 6 1 0 3.667606 0.266207 -1.382934 7 6 0 1.944043 1.169021 -0.496792 8 1 0 2.124282 2.166508 -0.898624 9 6 0 0.767485 0.999577 0.350568 10 6 0 0.487261 -0.333235 0.878786 11 6 0 -0.683884 -0.612766 1.542477 12 1 0 -0.920163 -1.618074 1.868276 13 1 0 -1.245132 0.140281 2.083640 14 6 0 -0.120122 2.026857 0.520088 15 1 0 -0.882410 2.049599 1.291193 16 1 0 -0.043994 2.953635 -0.035409 17 16 0 -2.065699 -0.275893 -0.287220 18 8 0 -1.763905 1.134024 -0.456329 19 8 0 -1.825411 -1.385271 -1.150377 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6585871 0.8108618 0.6878953 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0405649245 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: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\rotateda_frzoptPM6_opt+freqPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.005739 -0.000189 -0.003706 Ang= -0.78 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540263110008E-02 A.U. after 15 cycles NFock= 14 Conv=0.43D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016877 0.000002571 0.000003559 2 1 0.000002595 0.000001950 0.000003827 3 6 -0.000005579 0.000004303 -0.000003117 4 1 -0.000000174 0.000000744 0.000002440 5 6 0.000013132 -0.000004213 -0.000004132 6 1 -0.000004435 0.000000516 0.000002300 7 6 -0.000029649 0.000007809 0.000024481 8 1 -0.000000417 -0.000002892 -0.000003498 9 6 -0.000064454 -0.000211456 0.000146656 10 6 -0.000183439 0.000232153 0.000011334 11 6 0.000460944 -0.000031332 0.000203532 12 1 0.000051060 -0.000019569 0.000031731 13 1 -0.000000347 0.000014468 -0.000039027 14 6 -0.000168566 -0.000175711 -0.000140086 15 1 0.000062797 -0.000013317 0.000009864 16 1 0.000052091 0.000033093 0.000010206 17 16 -0.000352400 0.000131303 -0.000251130 18 8 0.000100960 -0.000005759 0.000038558 19 8 0.000082758 0.000035339 -0.000047499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000460944 RMS 0.000113512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000386451 RMS 0.000063357 Search for a saddle point. Step number 4 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.01898 0.00395 0.00551 0.00806 0.01041 Eigenvalues --- 0.01318 0.01333 0.01642 0.01919 0.01992 Eigenvalues --- 0.02158 0.02265 0.02334 0.02794 0.03006 Eigenvalues --- 0.03087 0.03194 0.04190 0.04824 0.05258 Eigenvalues --- 0.05750 0.06571 0.06821 0.08524 0.10381 Eigenvalues --- 0.10933 0.10967 0.11149 0.11201 0.13849 Eigenvalues --- 0.14676 0.14797 0.16434 0.23924 0.25831 Eigenvalues --- 0.25982 0.26239 0.27191 0.27298 0.27669 Eigenvalues --- 0.28001 0.29976 0.37493 0.39496 0.42527 Eigenvalues --- 0.49685 0.51627 0.64616 0.68489 0.69405 Eigenvalues --- 0.72299 Eigenvectors required to have negative eigenvalues: R18 R15 D28 D25 D35 1 -0.68244 -0.42439 0.28076 0.24450 -0.22288 D32 R19 A24 D36 R20 1 -0.16941 -0.15962 0.10511 -0.08852 0.08118 RFO step: Lambda0=2.672217938D-07 Lambda=-1.05630559D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00412978 RMS(Int)= 0.00000752 Iteration 2 RMS(Cart)= 0.00000809 RMS(Int)= 0.00000246 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000246 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05913 0.00000 0.00000 -0.00008 -0.00008 2.05905 R2 2.55879 -0.00001 0.00000 -0.00008 -0.00008 2.55871 R3 2.75976 -0.00001 0.00000 0.00039 0.00039 2.76014 R4 2.06004 0.00000 0.00000 -0.00003 -0.00003 2.06002 R5 2.73755 -0.00002 0.00000 0.00002 0.00003 2.73757 R6 2.05576 0.00000 0.00000 -0.00007 -0.00007 2.05568 R7 2.55781 -0.00001 0.00000 0.00005 0.00005 2.55786 R8 2.06053 0.00000 0.00000 -0.00002 -0.00002 2.06051 R9 2.75862 -0.00002 0.00000 -0.00019 -0.00019 2.75844 R10 2.76051 -0.00027 0.00000 -0.00093 -0.00093 2.75957 R11 2.58547 -0.00008 0.00000 0.00041 0.00042 2.58588 R12 2.59808 -0.00028 0.00000 -0.00089 -0.00089 2.59719 R13 2.04634 0.00001 0.00000 -0.00033 -0.00033 2.04600 R14 2.04836 -0.00001 0.00000 -0.00044 -0.00044 2.04792 R15 4.37939 0.00039 0.00000 0.01486 0.01486 4.39425 R16 2.04946 -0.00004 0.00000 -0.00004 -0.00004 2.04943 R17 2.04692 0.00003 0.00000 0.00018 0.00018 2.04710 R18 3.98753 -0.00010 0.00000 -0.01242 -0.01242 3.97511 R19 4.08336 0.00000 0.00000 -0.00141 -0.00141 4.08195 R20 2.74339 -0.00008 0.00000 0.00028 0.00028 2.74366 R21 2.69476 0.00001 0.00000 -0.00026 -0.00026 2.69450 A1 2.11806 0.00000 0.00000 0.00010 0.00010 2.11816 A2 2.04276 0.00000 0.00000 -0.00007 -0.00007 2.04270 A3 2.12236 0.00000 0.00000 -0.00003 -0.00003 2.12233 A4 2.12094 0.00001 0.00000 0.00003 0.00003 2.12097 A5 2.10863 -0.00002 0.00000 -0.00002 -0.00002 2.10861 A6 2.05360 0.00001 0.00000 -0.00001 -0.00001 2.05359 A7 2.05749 0.00002 0.00000 0.00007 0.00007 2.05756 A8 2.09840 -0.00003 0.00000 -0.00013 -0.00013 2.09827 A9 2.12727 0.00002 0.00000 0.00006 0.00006 2.12734 A10 2.11803 0.00000 0.00000 -0.00005 -0.00005 2.11797 A11 2.12382 0.00000 0.00000 -0.00004 -0.00004 2.12378 A12 2.04129 0.00000 0.00000 0.00009 0.00009 2.04138 A13 2.06055 0.00003 0.00000 0.00030 0.00030 2.06084 A14 2.10325 -0.00005 0.00000 -0.00012 -0.00012 2.10313 A15 2.11275 0.00001 0.00000 -0.00026 -0.00026 2.11248 A16 2.05217 0.00002 0.00000 -0.00010 -0.00010 2.05206 A17 2.10242 -0.00006 0.00000 -0.00025 -0.00025 2.10217 A18 2.12171 0.00004 0.00000 0.00041 0.00041 2.12212 A19 2.11748 -0.00004 0.00000 0.00030 0.00030 2.11779 A20 2.14221 0.00001 0.00000 0.00096 0.00094 2.14316 A21 1.66818 0.00000 0.00000 -0.00252 -0.00252 1.66566 A22 1.96252 0.00002 0.00000 0.00053 0.00053 1.96305 A23 1.81562 0.00006 0.00000 0.00265 0.00265 1.81827 A24 1.55525 -0.00004 0.00000 -0.00484 -0.00484 1.55041 A25 2.16498 -0.00003 0.00000 -0.00072 -0.00073 2.16425 A26 2.13328 0.00000 0.00000 -0.00031 -0.00031 2.13297 A27 1.70152 0.00006 0.00000 0.00237 0.00237 1.70389 A28 1.97805 0.00002 0.00000 0.00050 0.00050 1.97855 A29 1.75124 -0.00003 0.00000 -0.00314 -0.00314 1.74810 A30 1.68021 -0.00006 0.00000 -0.00211 -0.00212 1.67809 A31 1.83831 0.00003 0.00000 -0.00037 -0.00037 1.83794 A32 2.27839 -0.00007 0.00000 -0.00113 -0.00113 2.27726 A33 2.11645 -0.00002 0.00000 0.00171 0.00170 2.11814 A34 1.98462 -0.00001 0.00000 0.00186 0.00186 1.98648 D1 -0.00802 0.00001 0.00000 0.00029 0.00029 -0.00773 D2 3.12813 0.00001 0.00000 0.00041 0.00041 3.12854 D3 3.13217 0.00000 0.00000 0.00006 0.00006 3.13223 D4 -0.01487 0.00000 0.00000 0.00019 0.00019 -0.01468 D5 -3.13854 0.00000 0.00000 -0.00184 -0.00184 -3.14038 D6 -0.12080 0.00001 0.00000 -0.00131 -0.00131 -0.12212 D7 0.00440 0.00000 0.00000 -0.00162 -0.00162 0.00277 D8 3.02214 0.00002 0.00000 -0.00110 -0.00110 3.02104 D9 -3.13309 0.00000 0.00000 0.00058 0.00058 -3.13251 D10 0.00108 -0.00001 0.00000 0.00063 0.00063 0.00171 D11 0.00326 0.00000 0.00000 0.00070 0.00070 0.00397 D12 3.13744 0.00000 0.00000 0.00075 0.00075 3.13819 D13 -3.12945 0.00000 0.00000 -0.00002 -0.00002 -3.12947 D14 0.02318 0.00000 0.00000 0.00007 0.00007 0.02325 D15 0.00442 0.00000 0.00000 0.00003 0.00003 0.00445 D16 -3.12613 0.00000 0.00000 0.00012 0.00012 -3.12602 D17 -0.03275 0.00001 0.00000 -0.00152 -0.00152 -0.03427 D18 -3.05200 0.00000 0.00000 -0.00077 -0.00077 -3.05277 D19 3.11941 0.00000 0.00000 -0.00144 -0.00144 3.11798 D20 0.10017 0.00000 0.00000 -0.00068 -0.00068 0.09948 D21 0.01851 -0.00001 0.00000 0.00223 0.00223 0.02074 D22 -2.99777 -0.00002 0.00000 0.00175 0.00175 -2.99603 D23 3.03706 -0.00001 0.00000 0.00148 0.00148 3.03855 D24 0.02078 -0.00002 0.00000 0.00100 0.00100 0.02178 D25 -2.89658 0.00004 0.00000 0.00348 0.00348 -2.89311 D26 0.11076 -0.00006 0.00000 -0.00160 -0.00160 0.10917 D27 1.98297 -0.00005 0.00000 -0.00389 -0.00389 1.97907 D28 0.37105 0.00003 0.00000 0.00421 0.00421 0.37526 D29 -2.90479 -0.00007 0.00000 -0.00086 -0.00086 -2.90565 D30 -1.03259 -0.00006 0.00000 -0.00315 -0.00316 -1.03574 D31 0.04917 0.00001 0.00000 -0.00234 -0.00234 0.04683 D32 2.79475 0.00000 0.00000 0.00337 0.00337 2.79812 D33 -1.87338 -0.00005 0.00000 -0.00393 -0.00393 -1.87731 D34 3.06189 0.00003 0.00000 -0.00183 -0.00183 3.06006 D35 -0.47571 0.00002 0.00000 0.00387 0.00387 -0.47183 D36 1.13934 -0.00004 0.00000 -0.00343 -0.00342 1.13592 D37 -1.10832 0.00003 0.00000 -0.00103 -0.00103 -1.10935 D38 1.24934 -0.00007 0.00000 -0.00351 -0.00351 1.24583 D39 3.00630 0.00005 0.00000 -0.00118 -0.00118 3.00512 D40 -0.91922 -0.00004 0.00000 -0.00366 -0.00366 -0.92288 D41 1.03522 0.00003 0.00000 -0.00069 -0.00068 1.03454 D42 -2.89030 -0.00006 0.00000 -0.00317 -0.00316 -2.89346 D43 0.70117 -0.00004 0.00000 -0.00260 -0.00260 0.69857 D44 2.87937 -0.00003 0.00000 -0.00308 -0.00309 2.87629 D45 0.24167 -0.00003 0.00000 0.00264 0.00264 0.24431 D46 -0.31948 -0.00002 0.00000 0.00115 0.00116 -0.31832 D47 -1.78906 0.00003 0.00000 0.00591 0.00591 -1.78316 D48 -2.35022 0.00003 0.00000 0.00443 0.00443 -2.34579 Item Value Threshold Converged? Maximum Force 0.000386 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.016647 0.001800 NO RMS Displacement 0.004130 0.001200 NO Predicted change in Energy=-5.148009D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.363645 -1.434187 0.569468 2 1 0 1.103586 -2.410402 0.977645 3 6 0 2.472978 -1.259470 -0.186973 4 1 0 3.148017 -2.086348 -0.408210 5 6 0 2.798890 0.040434 -0.737107 6 1 0 3.696927 0.125020 -1.345159 7 6 0 1.994423 1.102477 -0.498300 8 1 0 2.216083 2.086505 -0.912391 9 6 0 0.800754 0.988266 0.334071 10 6 0 0.464194 -0.325105 0.876538 11 6 0 -0.726021 -0.552735 1.524980 12 1 0 -1.004326 -1.544065 1.859712 13 1 0 -1.270549 0.227678 2.043516 14 6 0 -0.051354 2.049561 0.475680 15 1 0 -0.820869 2.112077 1.237323 16 1 0 0.067392 2.965032 -0.091155 17 16 0 -2.066439 -0.183705 -0.338967 18 8 0 -1.707357 1.212040 -0.514819 19 8 0 -1.849737 -1.309156 -1.187200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089603 0.000000 3 C 1.354012 2.134529 0.000000 4 H 2.136622 2.491044 1.090115 0.000000 5 C 2.437534 3.438172 1.448660 2.180198 0.000000 6 H 3.397224 4.306878 2.180885 2.463600 1.087820 7 C 2.823593 3.913096 2.429966 3.392271 1.353563 8 H 3.913800 5.003205 3.433333 4.305276 2.134665 9 C 2.498106 3.472296 2.849585 3.938765 2.457306 10 C 1.460606 2.183463 2.457501 3.457667 2.861517 11 C 2.461029 2.664201 3.696465 4.593187 4.230117 12 H 2.698905 2.443742 4.044942 4.762299 4.870170 13 H 3.445808 3.705680 4.604420 5.557823 4.932267 14 C 3.761319 4.634342 4.214386 5.303110 3.692064 15 H 4.218308 4.921766 4.923960 6.007213 4.614405 16 H 4.633554 5.577752 4.862349 5.925134 4.053592 17 S 3.762238 4.091541 4.667621 5.551162 4.886736 18 O 4.196337 4.821922 4.867345 5.870723 4.661367 19 O 3.664333 3.823796 4.437205 5.117461 4.861452 6 7 8 9 10 6 H 0.000000 7 C 2.138016 0.000000 8 H 2.495517 1.090374 0.000000 9 C 3.457285 1.459702 2.182419 0.000000 10 C 3.948305 2.503952 3.476384 1.460303 0.000000 11 C 5.315969 3.772825 4.643528 2.474670 1.374374 12 H 5.929487 4.642941 5.588974 3.463899 2.146868 13 H 6.014106 4.229201 4.934494 2.791235 2.162576 14 C 4.590090 2.455771 2.658831 1.368390 2.462826 15 H 5.570286 3.457969 3.720888 2.169903 2.778742 16 H 4.776161 2.710779 2.462339 2.150870 3.452373 17 S 5.858679 4.262659 4.880847 3.169747 2.810970 18 O 5.574707 3.703439 4.039324 2.657313 3.002386 19 O 5.731256 4.590003 5.304425 3.823286 3.252945 11 12 13 14 15 11 C 0.000000 12 H 1.082698 0.000000 13 H 1.083713 1.801037 0.000000 14 C 2.885854 3.967096 2.695144 0.000000 15 H 2.681971 3.713274 2.098361 1.084510 0.000000 16 H 3.951719 5.028561 3.720217 1.083277 1.811462 17 S 2.325339 2.795148 2.545369 3.116359 3.050697 18 O 2.870232 3.705235 2.775761 2.103539 2.160076 19 O 3.031639 3.170738 3.624203 4.156962 4.317605 16 17 18 19 16 H 0.000000 17 S 3.811718 0.000000 18 O 2.530259 1.451884 0.000000 19 O 4.810965 1.425868 2.613196 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.427555 -1.402250 0.541290 2 1 0 1.214350 -2.394046 0.938933 3 6 0 2.515359 -1.171677 -0.231283 4 1 0 3.219166 -1.967173 -0.476622 5 6 0 2.778785 0.148243 -0.767039 6 1 0 3.661761 0.278037 -1.389018 7 6 0 1.936503 1.173178 -0.498334 8 1 0 2.110927 2.171306 -0.901113 9 6 0 0.763352 0.998527 0.352515 10 6 0 0.489695 -0.335167 0.880584 11 6 0 -0.678692 -0.620318 1.545764 12 1 0 -0.910818 -1.626887 1.870063 13 1 0 -1.244971 0.129733 2.085382 14 6 0 -0.128218 2.022194 0.524852 15 1 0 -0.886007 2.042350 1.300423 16 1 0 -0.056550 2.949873 -0.029914 17 16 0 -2.065728 -0.278936 -0.289119 18 8 0 -1.766395 1.132640 -0.449798 19 8 0 -1.818885 -1.382215 -1.157994 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575490 0.8106573 0.6887305 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0550543272 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: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\rotateda_frzoptPM6_opt+freqPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001318 -0.000219 -0.001311 Ang= -0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540815407908E-02 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018660 0.000011227 0.000010760 2 1 -0.000002446 -0.000000719 -0.000004314 3 6 0.000013371 0.000012396 -0.000006159 4 1 -0.000001635 0.000000498 -0.000001544 5 6 0.000000461 -0.000018062 0.000002575 6 1 0.000000023 0.000000021 0.000000919 7 6 -0.000011882 0.000008885 0.000017209 8 1 0.000000465 -0.000000639 0.000001584 9 6 0.000032908 -0.000007621 -0.000017487 10 6 -0.000061832 -0.000049189 0.000031849 11 6 0.000075072 0.000012731 -0.000028429 12 1 0.000008734 -0.000007854 0.000020126 13 1 0.000001126 0.000008006 0.000002341 14 6 -0.000044080 0.000004019 -0.000040309 15 1 0.000003779 0.000003396 0.000016978 16 1 0.000010748 0.000006057 0.000007451 17 16 0.000002471 0.000073775 -0.000026188 18 8 -0.000020064 -0.000053237 0.000020176 19 8 0.000011439 -0.000003688 -0.000007538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075072 RMS 0.000023640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077237 RMS 0.000012113 Search for a saddle point. Step number 5 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.01955 0.00387 0.00570 0.00807 0.01041 Eigenvalues --- 0.01274 0.01323 0.01625 0.01902 0.01987 Eigenvalues --- 0.02157 0.02266 0.02336 0.02795 0.03007 Eigenvalues --- 0.03081 0.03193 0.04198 0.04813 0.05256 Eigenvalues --- 0.05746 0.06570 0.06803 0.08519 0.10381 Eigenvalues --- 0.10932 0.10967 0.11149 0.11201 0.13848 Eigenvalues --- 0.14676 0.14799 0.16434 0.23922 0.25832 Eigenvalues --- 0.25985 0.26239 0.27189 0.27297 0.27664 Eigenvalues --- 0.28001 0.30004 0.37489 0.39495 0.42527 Eigenvalues --- 0.49664 0.51618 0.64616 0.68489 0.69368 Eigenvalues --- 0.72251 Eigenvectors required to have negative eigenvalues: R18 R15 D28 D25 D35 1 -0.67970 -0.43178 0.28040 0.24449 -0.22249 D32 R19 A24 D36 R20 1 -0.16947 -0.15724 0.10609 -0.08682 0.08097 RFO step: Lambda0=1.533103823D-09 Lambda=-1.84210450D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00042941 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R2 2.55871 0.00001 0.00000 0.00002 0.00002 2.55873 R3 2.76014 -0.00002 0.00000 -0.00004 -0.00004 2.76011 R4 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R5 2.73757 -0.00001 0.00000 -0.00004 -0.00004 2.73753 R6 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R7 2.55786 0.00001 0.00000 0.00003 0.00003 2.55789 R8 2.06051 0.00000 0.00000 0.00000 0.00000 2.06050 R9 2.75844 -0.00002 0.00000 -0.00008 -0.00008 2.75836 R10 2.75957 0.00001 0.00000 0.00008 0.00008 2.75965 R11 2.58588 0.00002 0.00000 0.00008 0.00008 2.58597 R12 2.59719 -0.00008 0.00000 -0.00017 -0.00017 2.59702 R13 2.04600 0.00001 0.00000 0.00002 0.00002 2.04602 R14 2.04792 0.00001 0.00000 0.00002 0.00002 2.04794 R15 4.39425 0.00003 0.00000 0.00114 0.00114 4.39540 R16 2.04943 0.00001 0.00000 0.00004 0.00004 2.04947 R17 2.04710 0.00000 0.00000 0.00001 0.00001 2.04710 R18 3.97511 -0.00001 0.00000 -0.00103 -0.00103 3.97408 R19 4.08195 0.00001 0.00000 -0.00053 -0.00053 4.08142 R20 2.74366 -0.00006 0.00000 -0.00011 -0.00011 2.74355 R21 2.69450 0.00001 0.00000 0.00001 0.00001 2.69451 A1 2.11816 0.00000 0.00000 -0.00001 -0.00001 2.11815 A2 2.04270 0.00000 0.00000 0.00001 0.00001 2.04271 A3 2.12233 0.00000 0.00000 -0.00001 -0.00001 2.12233 A4 2.12097 0.00000 0.00000 -0.00001 -0.00001 2.12096 A5 2.10861 0.00000 0.00000 0.00001 0.00001 2.10862 A6 2.05359 0.00000 0.00000 0.00001 0.00001 2.05359 A7 2.05756 0.00000 0.00000 0.00001 0.00001 2.05757 A8 2.09827 0.00000 0.00000 0.00001 0.00001 2.09827 A9 2.12734 0.00000 0.00000 -0.00001 -0.00001 2.12732 A10 2.11797 0.00000 0.00000 -0.00002 -0.00002 2.11796 A11 2.12378 0.00000 0.00000 -0.00001 -0.00001 2.12377 A12 2.04138 0.00000 0.00000 0.00002 0.00002 2.04140 A13 2.06084 0.00000 0.00000 0.00001 0.00001 2.06086 A14 2.10313 0.00000 0.00000 0.00005 0.00005 2.10318 A15 2.11248 -0.00001 0.00000 -0.00004 -0.00004 2.11245 A16 2.05206 0.00000 0.00000 -0.00001 -0.00001 2.05205 A17 2.10217 0.00000 0.00000 0.00007 0.00007 2.10225 A18 2.12212 0.00000 0.00000 -0.00005 -0.00005 2.12207 A19 2.11779 -0.00001 0.00000 0.00007 0.00007 2.11785 A20 2.14316 0.00001 0.00000 0.00004 0.00004 2.14319 A21 1.66566 0.00000 0.00000 -0.00039 -0.00039 1.66527 A22 1.96305 0.00000 0.00000 -0.00005 -0.00005 1.96300 A23 1.81827 0.00002 0.00000 0.00053 0.00053 1.81880 A24 1.55041 0.00000 0.00000 -0.00025 -0.00025 1.55016 A25 2.16425 -0.00001 0.00000 -0.00009 -0.00009 2.16417 A26 2.13297 0.00000 0.00000 -0.00004 -0.00004 2.13293 A27 1.70389 0.00000 0.00000 0.00046 0.00046 1.70435 A28 1.97855 0.00000 0.00000 0.00004 0.00004 1.97858 A29 1.74810 0.00001 0.00000 0.00004 0.00004 1.74814 A30 1.67809 0.00001 0.00000 -0.00020 -0.00020 1.67789 A31 1.83794 -0.00001 0.00000 -0.00001 -0.00001 1.83794 A32 2.27726 0.00000 0.00000 -0.00009 -0.00009 2.27717 A33 2.11814 0.00000 0.00000 0.00001 0.00001 2.11816 A34 1.98648 0.00000 0.00000 0.00043 0.00043 1.98690 D1 -0.00773 0.00000 0.00000 -0.00005 -0.00005 -0.00779 D2 3.12854 0.00000 0.00000 -0.00013 -0.00013 3.12841 D3 3.13223 0.00000 0.00000 0.00003 0.00003 3.13226 D4 -0.01468 0.00000 0.00000 -0.00004 -0.00004 -0.01472 D5 -3.14038 0.00000 0.00000 0.00038 0.00038 -3.14000 D6 -0.12212 0.00001 0.00000 0.00048 0.00048 -0.12163 D7 0.00277 0.00000 0.00000 0.00030 0.00030 0.00308 D8 3.02104 0.00001 0.00000 0.00040 0.00040 3.02144 D9 -3.13251 0.00000 0.00000 -0.00017 -0.00017 -3.13267 D10 0.00171 0.00000 0.00000 -0.00017 -0.00017 0.00154 D11 0.00397 0.00000 0.00000 -0.00024 -0.00024 0.00373 D12 3.13819 0.00000 0.00000 -0.00024 -0.00024 3.13794 D13 -3.12947 0.00000 0.00000 0.00005 0.00005 -3.12942 D14 0.02325 0.00000 0.00000 0.00011 0.00011 0.02336 D15 0.00445 0.00000 0.00000 0.00004 0.00004 0.00449 D16 -3.12602 0.00000 0.00000 0.00010 0.00010 -3.12592 D17 -0.03427 0.00000 0.00000 0.00016 0.00016 -0.03412 D18 -3.05277 0.00000 0.00000 -0.00003 -0.00003 -3.05279 D19 3.11798 0.00000 0.00000 0.00022 0.00022 3.11819 D20 0.09948 0.00000 0.00000 0.00003 0.00003 0.09951 D21 0.02074 -0.00001 0.00000 -0.00035 -0.00035 0.02039 D22 -2.99603 -0.00001 0.00000 -0.00046 -0.00046 -2.99649 D23 3.03855 0.00000 0.00000 -0.00016 -0.00016 3.03839 D24 0.02178 -0.00001 0.00000 -0.00027 -0.00027 0.02151 D25 -2.89311 0.00001 0.00000 0.00087 0.00087 -2.89224 D26 0.10917 -0.00001 0.00000 -0.00001 -0.00001 0.10916 D27 1.97907 0.00000 0.00000 0.00034 0.00034 1.97941 D28 0.37526 0.00001 0.00000 0.00067 0.00067 0.37593 D29 -2.90565 -0.00001 0.00000 -0.00020 -0.00020 -2.90585 D30 -1.03574 0.00000 0.00000 0.00015 0.00015 -1.03559 D31 0.04683 0.00001 0.00000 0.00027 0.00027 0.04711 D32 2.79812 0.00000 0.00000 0.00042 0.00042 2.79854 D33 -1.87731 -0.00001 0.00000 -0.00012 -0.00012 -1.87744 D34 3.06006 0.00001 0.00000 0.00038 0.00038 3.06044 D35 -0.47183 0.00000 0.00000 0.00053 0.00053 -0.47131 D36 1.13592 -0.00001 0.00000 -0.00002 -0.00002 1.13590 D37 -1.10935 -0.00001 0.00000 -0.00085 -0.00085 -1.11020 D38 1.24583 -0.00001 0.00000 -0.00105 -0.00105 1.24478 D39 3.00512 -0.00001 0.00000 -0.00093 -0.00093 3.00418 D40 -0.92288 -0.00001 0.00000 -0.00113 -0.00113 -0.92402 D41 1.03454 -0.00001 0.00000 -0.00085 -0.00085 1.03369 D42 -2.89346 -0.00001 0.00000 -0.00106 -0.00106 -2.89452 D43 0.69857 -0.00001 0.00000 -0.00116 -0.00116 0.69741 D44 2.87629 -0.00001 0.00000 -0.00105 -0.00105 2.87523 D45 0.24431 0.00000 0.00000 0.00113 0.00113 0.24544 D46 -0.31832 0.00000 0.00000 0.00082 0.00082 -0.31750 D47 -1.78316 0.00000 0.00000 0.00139 0.00139 -1.78177 D48 -2.34579 0.00000 0.00000 0.00107 0.00107 -2.34472 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002048 0.001800 NO RMS Displacement 0.000429 0.001200 YES Predicted change in Energy=-9.133914D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.363581 -1.434311 0.569439 2 1 0 1.103465 -2.410572 0.977464 3 6 0 2.472945 -1.259547 -0.186964 4 1 0 3.147955 -2.086429 -0.408264 5 6 0 2.798864 0.040363 -0.737028 6 1 0 3.697003 0.125019 -1.344916 7 6 0 1.994275 1.102367 -0.498375 8 1 0 2.215942 2.086389 -0.912470 9 6 0 0.800564 0.988105 0.333856 10 6 0 0.464150 -0.325251 0.876562 11 6 0 -0.725814 -0.552736 1.525327 12 1 0 -1.003977 -1.543935 1.860592 13 1 0 -1.270429 0.227845 2.043540 14 6 0 -0.051700 2.049345 0.475376 15 1 0 -0.820772 2.112050 1.237482 16 1 0 0.067040 2.964806 -0.091483 17 16 0 -2.066365 -0.183559 -0.339251 18 8 0 -1.707834 1.212380 -0.514214 19 8 0 -1.848654 -1.308413 -1.188022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089601 0.000000 3 C 1.354022 2.134532 0.000000 4 H 2.136621 2.491033 1.090112 0.000000 5 C 2.437530 3.438159 1.448640 2.180182 0.000000 6 H 3.397223 4.306867 2.180870 2.463589 1.087818 7 C 2.823603 3.913103 2.429967 3.392272 1.353577 8 H 3.913809 5.003210 3.433321 4.305262 2.134666 9 C 2.498117 3.472317 2.849570 3.938749 2.457277 10 C 1.460587 2.183453 2.457489 3.457648 2.861509 11 C 2.460989 2.664202 3.696429 4.593155 4.230056 12 H 2.698967 2.443826 4.045040 4.762409 4.870239 13 H 3.445830 3.705824 4.604382 5.557816 4.932125 14 C 3.761346 4.634367 4.214415 5.303135 3.692106 15 H 4.218336 4.921830 4.923950 6.007204 4.614363 16 H 4.633580 5.577770 4.862371 5.925146 4.053635 17 S 3.762264 4.091595 4.667577 5.551109 4.886596 18 O 4.196768 4.822269 4.867898 5.871290 4.661930 19 O 3.663738 3.823492 4.436296 5.116584 4.860248 6 7 8 9 10 6 H 0.000000 7 C 2.138018 0.000000 8 H 2.495500 1.090372 0.000000 9 C 3.457246 1.459660 2.182395 0.000000 10 C 3.948296 2.503962 3.476408 1.460346 0.000000 11 C 5.315916 3.772747 4.643465 2.474597 1.374286 12 H 5.929578 4.642968 5.589007 3.463888 2.146836 13 H 6.013949 4.228996 4.934264 2.791063 2.162526 14 C 4.590127 2.455804 2.658889 1.368434 2.462876 15 H 5.570221 3.457911 3.720831 2.169914 2.778799 16 H 4.776203 2.710807 2.462400 2.150887 3.452431 17 S 5.858583 4.262360 4.880511 3.169409 2.811011 18 O 5.575364 3.703777 4.039618 2.657364 3.002678 19 O 5.730065 4.588634 5.302974 3.822102 3.252410 11 12 13 14 15 11 C 0.000000 12 H 1.082706 0.000000 13 H 1.083723 1.801020 0.000000 14 C 2.885768 3.967029 2.694866 0.000000 15 H 2.681969 3.713228 2.098131 1.084532 0.000000 16 H 3.951683 5.028561 3.719960 1.083281 1.811505 17 S 2.325945 2.796176 2.545674 3.115823 3.050804 18 O 2.870492 3.705724 2.775380 2.102993 2.159797 19 O 3.032174 3.172223 3.624558 4.155776 4.317311 16 17 18 19 16 H 0.000000 17 S 3.811169 0.000000 18 O 2.529798 1.451826 0.000000 19 O 4.809644 1.425871 2.613090 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.427935 -1.401998 0.541261 2 1 0 1.214998 -2.393922 0.938721 3 6 0 2.515681 -1.171000 -0.231283 4 1 0 3.219710 -1.966265 -0.476725 5 6 0 2.778681 0.149028 -0.766928 6 1 0 3.661708 0.279200 -1.388753 7 6 0 1.935951 1.173641 -0.498325 8 1 0 2.110055 2.171834 -0.901076 9 6 0 0.762829 0.998534 0.352397 10 6 0 0.489760 -0.335251 0.880660 11 6 0 -0.678274 -0.620649 1.546172 12 1 0 -0.909925 -1.627176 1.870971 13 1 0 -1.244885 0.129368 2.085506 14 6 0 -0.129222 2.021847 0.524699 15 1 0 -0.886562 2.041932 1.300741 16 1 0 -0.057868 2.949559 -0.030059 17 16 0 -2.065600 -0.279498 -0.289302 18 8 0 -1.767267 1.132338 -0.449036 19 8 0 -1.817443 -1.382022 -1.158766 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575505 0.8106938 0.6888239 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592595859 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: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\rotateda_frzoptPM6_opt+freqPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000069 0.000017 -0.000155 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540824949377E-02 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001624 0.000000912 0.000000934 2 1 -0.000000121 0.000000074 -0.000000342 3 6 0.000000930 0.000001728 -0.000000781 4 1 0.000000099 -0.000000057 -0.000000051 5 6 0.000000565 -0.000002420 0.000000109 6 1 -0.000000051 -0.000000054 -0.000000018 7 6 -0.000002423 0.000001056 0.000002062 8 1 0.000000001 0.000000020 -0.000000047 9 6 0.000003421 -0.000015080 -0.000001042 10 6 -0.000010267 0.000006115 -0.000002307 11 6 0.000006758 0.000001792 -0.000001943 12 1 0.000000929 0.000000491 0.000000433 13 1 0.000000464 0.000000347 -0.000002266 14 6 -0.000002320 0.000007225 -0.000000474 15 1 -0.000001295 0.000000458 0.000003765 16 1 0.000000785 0.000000204 0.000000230 17 16 0.000002736 0.000001275 -0.000001366 18 8 -0.000000051 -0.000005002 0.000002032 19 8 0.000001465 0.000000917 0.000001073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015080 RMS 0.000003225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010082 RMS 0.000001904 Search for a saddle point. Step number 6 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.01969 0.00359 0.00581 0.00807 0.01040 Eigenvalues --- 0.01269 0.01335 0.01617 0.01899 0.01984 Eigenvalues --- 0.02152 0.02266 0.02333 0.02794 0.03001 Eigenvalues --- 0.03063 0.03190 0.04199 0.04818 0.05259 Eigenvalues --- 0.05747 0.06571 0.06811 0.08519 0.10381 Eigenvalues --- 0.10934 0.10967 0.11149 0.11201 0.13849 Eigenvalues --- 0.14676 0.14798 0.16433 0.23920 0.25832 Eigenvalues --- 0.25983 0.26239 0.27182 0.27296 0.27659 Eigenvalues --- 0.28001 0.29990 0.37493 0.39494 0.42527 Eigenvalues --- 0.49624 0.51592 0.64616 0.68494 0.69314 Eigenvalues --- 0.72182 Eigenvectors required to have negative eigenvalues: R18 R15 D28 D25 D35 1 -0.68109 -0.43227 0.28101 0.24568 -0.21949 D32 R19 A24 D36 R20 1 -0.16713 -0.15652 0.10608 -0.08504 0.08140 RFO step: Lambda0=9.544628976D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008991 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R2 2.55873 0.00000 0.00000 0.00000 0.00000 2.55873 R3 2.76011 0.00000 0.00000 0.00000 0.00000 2.76011 R4 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R5 2.73753 0.00000 0.00000 0.00000 0.00000 2.73753 R6 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R7 2.55789 0.00000 0.00000 0.00000 0.00000 2.55789 R8 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R9 2.75836 0.00000 0.00000 -0.00001 -0.00001 2.75835 R10 2.75965 -0.00001 0.00000 -0.00003 -0.00003 2.75963 R11 2.58597 0.00001 0.00000 0.00001 0.00001 2.58598 R12 2.59702 -0.00001 0.00000 -0.00001 -0.00001 2.59701 R13 2.04602 0.00000 0.00000 0.00000 0.00000 2.04602 R14 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R15 4.39540 0.00000 0.00000 -0.00002 -0.00002 4.39538 R16 2.04947 0.00000 0.00000 0.00001 0.00001 2.04948 R17 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R18 3.97408 0.00000 0.00000 0.00002 0.00002 3.97410 R19 4.08142 0.00000 0.00000 0.00011 0.00011 4.08153 R20 2.74355 0.00000 0.00000 0.00000 0.00000 2.74355 R21 2.69451 0.00000 0.00000 0.00000 0.00000 2.69451 A1 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A2 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A3 2.12233 0.00000 0.00000 0.00000 0.00000 2.12233 A4 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A5 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A6 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A7 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A8 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A9 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A10 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A11 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A12 2.04140 0.00000 0.00000 0.00000 0.00000 2.04141 A13 2.06086 0.00000 0.00000 0.00001 0.00001 2.06087 A14 2.10318 0.00000 0.00000 0.00000 0.00000 2.10318 A15 2.11245 0.00000 0.00000 0.00000 0.00000 2.11244 A16 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A17 2.10225 0.00000 0.00000 0.00000 0.00000 2.10224 A18 2.12207 0.00000 0.00000 0.00000 0.00000 2.12208 A19 2.11785 0.00000 0.00000 0.00001 0.00001 2.11786 A20 2.14319 0.00000 0.00000 -0.00001 -0.00001 2.14318 A21 1.66527 0.00000 0.00000 -0.00008 -0.00008 1.66520 A22 1.96300 0.00000 0.00000 0.00000 0.00000 1.96300 A23 1.81880 0.00000 0.00000 0.00005 0.00005 1.81885 A24 1.55016 0.00000 0.00000 0.00002 0.00002 1.55018 A25 2.16417 0.00000 0.00000 -0.00001 -0.00001 2.16416 A26 2.13293 0.00000 0.00000 0.00000 0.00000 2.13292 A27 1.70435 0.00000 0.00000 -0.00007 -0.00007 1.70428 A28 1.97858 0.00000 0.00000 0.00001 0.00001 1.97860 A29 1.74814 0.00000 0.00000 0.00004 0.00004 1.74818 A30 1.67789 0.00000 0.00000 -0.00005 -0.00005 1.67784 A31 1.83794 0.00000 0.00000 0.00000 0.00000 1.83794 A32 2.27717 0.00000 0.00000 -0.00002 -0.00002 2.27714 A33 2.11816 0.00000 0.00000 0.00002 0.00002 2.11818 A34 1.98690 0.00000 0.00000 0.00007 0.00007 1.98697 D1 -0.00779 0.00000 0.00000 -0.00001 -0.00001 -0.00780 D2 3.12841 0.00000 0.00000 -0.00002 -0.00002 3.12840 D3 3.13226 0.00000 0.00000 0.00001 0.00001 3.13227 D4 -0.01472 0.00000 0.00000 0.00000 0.00000 -0.01472 D5 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.13999 D6 -0.12163 0.00000 0.00000 0.00002 0.00002 -0.12161 D7 0.00308 0.00000 0.00000 -0.00001 -0.00001 0.00306 D8 3.02144 0.00000 0.00000 0.00001 0.00001 3.02145 D9 -3.13267 0.00000 0.00000 0.00001 0.00001 -3.13267 D10 0.00154 0.00000 0.00000 0.00000 0.00000 0.00155 D11 0.00373 0.00000 0.00000 0.00000 0.00000 0.00373 D12 3.13794 0.00000 0.00000 0.00000 0.00000 3.13794 D13 -3.12942 0.00000 0.00000 0.00000 0.00000 -3.12942 D14 0.02336 0.00000 0.00000 0.00000 0.00000 0.02336 D15 0.00449 0.00000 0.00000 0.00000 0.00000 0.00450 D16 -3.12592 0.00000 0.00000 0.00000 0.00000 -3.12591 D17 -0.03412 0.00000 0.00000 -0.00002 -0.00002 -0.03413 D18 -3.05279 0.00000 0.00000 -0.00006 -0.00006 -3.05285 D19 3.11819 0.00000 0.00000 -0.00002 -0.00002 3.11818 D20 0.09951 0.00000 0.00000 -0.00006 -0.00006 0.09946 D21 0.02039 0.00000 0.00000 0.00002 0.00002 0.02041 D22 -2.99649 0.00000 0.00000 0.00000 0.00000 -2.99649 D23 3.03839 0.00000 0.00000 0.00006 0.00006 3.03845 D24 0.02151 0.00000 0.00000 0.00004 0.00004 0.02155 D25 -2.89224 0.00000 0.00000 0.00002 0.00002 -2.89223 D26 0.10916 0.00000 0.00000 0.00001 0.00001 0.10917 D27 1.97941 0.00000 0.00000 0.00001 0.00001 1.97943 D28 0.37593 0.00000 0.00000 -0.00003 -0.00003 0.37590 D29 -2.90585 0.00000 0.00000 -0.00003 -0.00003 -2.90589 D30 -1.03559 0.00000 0.00000 -0.00003 -0.00003 -1.03563 D31 0.04711 0.00000 0.00000 0.00006 0.00006 0.04716 D32 2.79854 0.00000 0.00000 0.00007 0.00007 2.79861 D33 -1.87744 0.00000 0.00000 0.00004 0.00004 -1.87740 D34 3.06044 0.00000 0.00000 0.00008 0.00008 3.06052 D35 -0.47131 0.00000 0.00000 0.00009 0.00009 -0.47122 D36 1.13590 0.00000 0.00000 0.00006 0.00006 1.13596 D37 -1.11020 0.00000 0.00000 -0.00014 -0.00014 -1.11034 D38 1.24478 0.00000 0.00000 -0.00019 -0.00019 1.24459 D39 3.00418 0.00000 0.00000 -0.00013 -0.00013 3.00405 D40 -0.92402 0.00000 0.00000 -0.00018 -0.00018 -0.92420 D41 1.03369 0.00000 0.00000 -0.00014 -0.00014 1.03354 D42 -2.89452 0.00000 0.00000 -0.00019 -0.00019 -2.89471 D43 0.69741 0.00000 0.00000 -0.00010 -0.00010 0.69730 D44 2.87523 0.00000 0.00000 -0.00012 -0.00012 2.87511 D45 0.24544 0.00000 0.00000 0.00015 0.00015 0.24559 D46 -0.31750 0.00000 0.00000 0.00013 0.00013 -0.31738 D47 -1.78177 0.00000 0.00000 0.00020 0.00020 -1.78157 D48 -2.34472 0.00000 0.00000 0.00018 0.00018 -2.34453 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000663 0.001800 YES RMS Displacement 0.000090 0.001200 YES Predicted change in Energy=-1.884576D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0896 -DE/DX = 0.0 ! ! R2 R(1,3) 1.354 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4606 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0901 -DE/DX = 0.0 ! ! R5 R(3,5) 1.4486 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0878 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3536 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0904 -DE/DX = 0.0 ! ! R9 R(7,9) 1.4597 -DE/DX = 0.0 ! ! R10 R(9,10) 1.4603 -DE/DX = 0.0 ! ! R11 R(9,14) 1.3684 -DE/DX = 0.0 ! ! R12 R(10,11) 1.3743 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0827 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0837 -DE/DX = 0.0 ! ! R15 R(11,17) 2.3259 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0845 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0833 -DE/DX = 0.0 ! ! R18 R(14,18) 2.103 -DE/DX = 0.0 ! ! R19 R(15,18) 2.1598 -DE/DX = 0.0 ! ! R20 R(17,18) 1.4518 -DE/DX = 0.0 ! ! R21 R(17,19) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.3609 -DE/DX = 0.0 ! ! A2 A(2,1,10) 117.0386 -DE/DX = 0.0 ! ! A3 A(3,1,10) 121.6004 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.5222 -DE/DX = 0.0 ! ! A5 A(1,3,5) 120.815 -DE/DX = 0.0 ! ! A6 A(4,3,5) 117.6621 -DE/DX = 0.0 ! ! A7 A(3,5,6) 117.8898 -DE/DX = 0.0 ! ! A8 A(3,5,7) 120.2223 -DE/DX = 0.0 ! ! A9 A(6,5,7) 121.8865 -DE/DX = 0.0 ! ! A10 A(5,7,8) 121.35 -DE/DX = 0.0 ! ! A11 A(5,7,9) 121.6832 -DE/DX = 0.0 ! ! A12 A(8,7,9) 116.9639 -DE/DX = 0.0 ! ! A13 A(7,9,10) 118.0784 -DE/DX = 0.0 ! ! A14 A(7,9,14) 120.5031 -DE/DX = 0.0 ! ! A15 A(10,9,14) 121.0342 -DE/DX = 0.0 ! ! A16 A(1,10,9) 117.5739 -DE/DX = 0.0 ! ! A17 A(1,10,11) 120.4498 -DE/DX = 0.0 ! ! A18 A(9,10,11) 121.5858 -DE/DX = 0.0 ! ! A19 A(10,11,12) 121.3441 -DE/DX = 0.0 ! ! A20 A(10,11,13) 122.7958 -DE/DX = 0.0 ! ! A21 A(10,11,17) 95.4132 -DE/DX = 0.0 ! ! A22 A(12,11,13) 112.4714 -DE/DX = 0.0 ! ! A23 A(12,11,17) 104.2095 -DE/DX = 0.0 ! ! A24 A(13,11,17) 88.8177 -DE/DX = 0.0 ! ! A25 A(9,14,15) 123.9975 -DE/DX = 0.0 ! ! A26 A(9,14,16) 122.2077 -DE/DX = 0.0 ! ! A27 A(9,14,18) 97.652 -DE/DX = 0.0 ! ! A28 A(15,14,16) 113.3645 -DE/DX = 0.0 ! ! A29 A(16,14,18) 100.1611 -DE/DX = 0.0 ! ! A30 A(11,17,18) 96.136 -DE/DX = 0.0 ! ! A31 A(11,17,19) 105.3061 -DE/DX = 0.0 ! ! A32 A(18,17,19) 130.4721 -DE/DX = 0.0 ! ! A33 A(14,18,17) 121.3615 -DE/DX = 0.0 ! ! A34 A(15,18,17) 113.8413 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.4461 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 179.2449 -DE/DX = 0.0 ! ! D3 D(10,1,3,4) 179.4654 -DE/DX = 0.0 ! ! D4 D(10,1,3,5) -0.8435 -DE/DX = 0.0 ! ! D5 D(2,1,10,9) -179.9085 -DE/DX = 0.0 ! ! D6 D(2,1,10,11) -6.969 -DE/DX = 0.0 ! ! D7 D(3,1,10,9) 0.1763 -DE/DX = 0.0 ! ! D8 D(3,1,10,11) 173.1158 -DE/DX = 0.0 ! ! D9 D(1,3,5,6) -179.489 -DE/DX = 0.0 ! ! D10 D(1,3,5,7) 0.0883 -DE/DX = 0.0 ! ! D11 D(4,3,5,6) 0.2136 -DE/DX = 0.0 ! ! D12 D(4,3,5,7) 179.7909 -DE/DX = 0.0 ! ! D13 D(3,5,7,8) -179.3025 -DE/DX = 0.0 ! ! D14 D(3,5,7,9) 1.3382 -DE/DX = 0.0 ! ! D15 D(6,5,7,8) 0.2575 -DE/DX = 0.0 ! ! D16 D(6,5,7,9) -179.1018 -DE/DX = 0.0 ! ! D17 D(5,7,9,10) -1.9547 -DE/DX = 0.0 ! ! D18 D(5,7,9,14) -174.9122 -DE/DX = 0.0 ! ! D19 D(8,7,9,10) 178.6593 -DE/DX = 0.0 ! ! D20 D(8,7,9,14) 5.7017 -DE/DX = 0.0 ! ! D21 D(7,9,10,1) 1.1684 -DE/DX = 0.0 ! ! D22 D(7,9,10,11) -171.6861 -DE/DX = 0.0 ! ! D23 D(14,9,10,1) 174.0867 -DE/DX = 0.0 ! ! D24 D(14,9,10,11) 1.2323 -DE/DX = 0.0 ! ! D25 D(7,9,14,15) -165.7133 -DE/DX = 0.0 ! ! D26 D(7,9,14,16) 6.2542 -DE/DX = 0.0 ! ! D27 D(7,9,14,18) 113.4121 -DE/DX = 0.0 ! ! D28 D(10,9,14,15) 21.5393 -DE/DX = 0.0 ! ! D29 D(10,9,14,16) -166.4931 -DE/DX = 0.0 ! ! D30 D(10,9,14,18) -59.3352 -DE/DX = 0.0 ! ! D31 D(1,10,11,12) 2.699 -DE/DX = 0.0 ! ! D32 D(1,10,11,13) 160.3445 -DE/DX = 0.0 ! ! D33 D(1,10,11,17) -107.5692 -DE/DX = 0.0 ! ! D34 D(9,10,11,12) 175.3506 -DE/DX = 0.0 ! ! D35 D(9,10,11,13) -27.0039 -DE/DX = 0.0 ! ! D36 D(9,10,11,17) 65.0824 -DE/DX = 0.0 ! ! D37 D(10,11,17,18) -63.6099 -DE/DX = 0.0 ! ! D38 D(10,11,17,19) 71.3205 -DE/DX = 0.0 ! ! D39 D(12,11,17,18) 172.1271 -DE/DX = 0.0 ! ! D40 D(12,11,17,19) -52.9424 -DE/DX = 0.0 ! ! D41 D(13,11,17,18) 59.2259 -DE/DX = 0.0 ! ! D42 D(13,11,17,19) -165.8436 -DE/DX = 0.0 ! ! D43 D(9,14,18,17) 39.9586 -DE/DX = 0.0 ! ! D44 D(16,14,18,17) 164.7386 -DE/DX = 0.0 ! ! D45 D(11,17,18,14) 14.0628 -DE/DX = 0.0 ! ! D46 D(11,17,18,15) -18.1916 -DE/DX = 0.0 ! ! D47 D(19,17,18,14) -102.088 -DE/DX = 0.0 ! ! D48 D(19,17,18,15) -134.3424 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.363581 -1.434311 0.569439 2 1 0 1.103465 -2.410572 0.977464 3 6 0 2.472945 -1.259547 -0.186964 4 1 0 3.147955 -2.086429 -0.408264 5 6 0 2.798864 0.040363 -0.737028 6 1 0 3.697003 0.125019 -1.344916 7 6 0 1.994275 1.102367 -0.498375 8 1 0 2.215942 2.086389 -0.912470 9 6 0 0.800564 0.988105 0.333856 10 6 0 0.464150 -0.325251 0.876562 11 6 0 -0.725814 -0.552736 1.525327 12 1 0 -1.003977 -1.543935 1.860592 13 1 0 -1.270429 0.227845 2.043540 14 6 0 -0.051700 2.049345 0.475376 15 1 0 -0.820772 2.112050 1.237482 16 1 0 0.067040 2.964806 -0.091483 17 16 0 -2.066365 -0.183559 -0.339251 18 8 0 -1.707834 1.212380 -0.514214 19 8 0 -1.848654 -1.308413 -1.188022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089601 0.000000 3 C 1.354022 2.134532 0.000000 4 H 2.136621 2.491033 1.090112 0.000000 5 C 2.437530 3.438159 1.448640 2.180182 0.000000 6 H 3.397223 4.306867 2.180870 2.463589 1.087818 7 C 2.823603 3.913103 2.429967 3.392272 1.353577 8 H 3.913809 5.003210 3.433321 4.305262 2.134666 9 C 2.498117 3.472317 2.849570 3.938749 2.457277 10 C 1.460587 2.183453 2.457489 3.457648 2.861509 11 C 2.460989 2.664202 3.696429 4.593155 4.230056 12 H 2.698967 2.443826 4.045040 4.762409 4.870239 13 H 3.445830 3.705824 4.604382 5.557816 4.932125 14 C 3.761346 4.634367 4.214415 5.303135 3.692106 15 H 4.218336 4.921830 4.923950 6.007204 4.614363 16 H 4.633580 5.577770 4.862371 5.925146 4.053635 17 S 3.762264 4.091595 4.667577 5.551109 4.886596 18 O 4.196768 4.822269 4.867898 5.871290 4.661930 19 O 3.663738 3.823492 4.436296 5.116584 4.860248 6 7 8 9 10 6 H 0.000000 7 C 2.138018 0.000000 8 H 2.495500 1.090372 0.000000 9 C 3.457246 1.459660 2.182395 0.000000 10 C 3.948296 2.503962 3.476408 1.460346 0.000000 11 C 5.315916 3.772747 4.643465 2.474597 1.374286 12 H 5.929578 4.642968 5.589007 3.463888 2.146836 13 H 6.013949 4.228996 4.934264 2.791063 2.162526 14 C 4.590127 2.455804 2.658889 1.368434 2.462876 15 H 5.570221 3.457911 3.720831 2.169914 2.778799 16 H 4.776203 2.710807 2.462400 2.150887 3.452431 17 S 5.858583 4.262360 4.880511 3.169409 2.811011 18 O 5.575364 3.703777 4.039618 2.657364 3.002678 19 O 5.730065 4.588634 5.302974 3.822102 3.252410 11 12 13 14 15 11 C 0.000000 12 H 1.082706 0.000000 13 H 1.083723 1.801020 0.000000 14 C 2.885768 3.967029 2.694866 0.000000 15 H 2.681969 3.713228 2.098131 1.084532 0.000000 16 H 3.951683 5.028561 3.719960 1.083281 1.811505 17 S 2.325945 2.796176 2.545674 3.115823 3.050804 18 O 2.870492 3.705724 2.775380 2.102993 2.159797 19 O 3.032174 3.172223 3.624558 4.155776 4.317311 16 17 18 19 16 H 0.000000 17 S 3.811169 0.000000 18 O 2.529798 1.451826 0.000000 19 O 4.809644 1.425871 2.613090 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.427935 -1.401998 0.541261 2 1 0 1.214998 -2.393922 0.938721 3 6 0 2.515681 -1.171000 -0.231283 4 1 0 3.219710 -1.966265 -0.476725 5 6 0 2.778681 0.149028 -0.766928 6 1 0 3.661708 0.279200 -1.388753 7 6 0 1.935951 1.173641 -0.498325 8 1 0 2.110055 2.171834 -0.901076 9 6 0 0.762829 0.998534 0.352397 10 6 0 0.489760 -0.335251 0.880660 11 6 0 -0.678274 -0.620649 1.546172 12 1 0 -0.909925 -1.627176 1.870971 13 1 0 -1.244885 0.129368 2.085506 14 6 0 -0.129222 2.021847 0.524699 15 1 0 -0.886562 2.041932 1.300741 16 1 0 -0.057868 2.949559 -0.030059 17 16 0 -2.065600 -0.279498 -0.289302 18 8 0 -1.767267 1.132338 -0.449036 19 8 0 -1.817443 -1.382022 -1.158766 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575505 0.8106938 0.6888239 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98976 Alpha occ. eigenvalues -- -0.90294 -0.84632 -0.77303 -0.74639 -0.71336 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56409 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52715 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37828 -0.34188 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00814 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14092 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28457 0.29401 Alpha virt. eigenvalues -- 0.30005 0.30520 0.33598 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.243019 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.838215 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.058300 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.857452 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.209051 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846397 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 4.079287 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856481 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.141888 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.808439 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.529621 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826409 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.826675 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.101528 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.848860 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852578 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.808475 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.645437 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 H 0.000000 3 C 0.000000 4 H 0.000000 5 C 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.621886 Mulliken charges: 1 1 C -0.243019 2 H 0.161785 3 C -0.058300 4 H 0.142548 5 C -0.209051 6 H 0.153603 7 C -0.079287 8 H 0.143519 9 C -0.141888 10 C 0.191561 11 C -0.529621 12 H 0.173591 13 H 0.173325 14 C -0.101528 15 H 0.151140 16 H 0.147422 17 S 1.191525 18 O -0.645437 19 O -0.621886 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.081234 3 C 0.084248 5 C -0.055448 7 C 0.064232 9 C -0.141888 10 C 0.191561 11 C -0.182705 14 C 0.197033 17 S 1.191525 18 O -0.645437 19 O -0.621886 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4340 Y= 1.3976 Z= 2.4957 Tot= 2.8931 N-N= 3.410592595859D+02 E-N=-6.106987473962D+02 KE=-3.438844855936D+01 1|1| IMPERIAL COLLEGE-CHWS-135|FTS|RPM6|ZDO|C8H8O2S1|FHT14|10-Feb-2018 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine||rotateda_frzoptPM6_opt+freqPM6||0,1|C,1.3635810624,-1.4343 106074,0.569439161|H,1.103465349,-2.4105718276,0.9774639065|C,2.472945 2711,-1.2595468401,-0.1869637319|H,3.1479549468,-2.0864285664,-0.40826 3635|C,2.7988640907,0.040362932,-0.7370275709|H,3.6970028732,0.1250193 483,-1.3449157039|C,1.9942745232,1.1023665098,-0.4983748781|H,2.215941 5126,2.086388795,-0.9124701423|C,0.8005641809,0.9881053483,0.333855731 2|C,0.4641498536,-0.3252509748,0.8765616443|C,-0.7258144306,-0.5527363 469,1.5253273906|H,-1.003976713,-1.5439354363,1.8605917474|H,-1.270429 2819,0.2278445809,2.043539824|C,-0.051700272,2.049345211,0.4753760427| H,-0.820772399,2.1120502924,1.2374817935|H,0.0670398007,2.9648061601,- 0.0914826194|S,-2.0663649196,-0.1835586264,-0.3392509534|O,-1.70783387 96,1.212379617,-0.5142136308|O,-1.8486535685,-1.3084125687,-1.18802237 56||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0054082|RMSD=4.992e-009|R MSF=3.225e-006|Dipole=0.1762461,0.5574015,0.9766442|PG=C01 [X(C8H8O2S1 )]||@ The mind is not a vessel to be filled but a fire to be kindled. -- Plutarch Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Feb 10 19:27:17 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\rotateda_frzoptPM6_opt+freqPM6.chk" ------------------------------ rotateda_frzoptPM6_opt+freqPM6 ------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.3635810624,-1.4343106074,0.569439161 H,0,1.103465349,-2.4105718276,0.9774639065 C,0,2.4729452711,-1.2595468401,-0.1869637319 H,0,3.1479549468,-2.0864285664,-0.408263635 C,0,2.7988640907,0.040362932,-0.7370275709 H,0,3.6970028732,0.1250193483,-1.3449157039 C,0,1.9942745232,1.1023665098,-0.4983748781 H,0,2.2159415126,2.086388795,-0.9124701423 C,0,0.8005641809,0.9881053483,0.3338557312 C,0,0.4641498536,-0.3252509748,0.8765616443 C,0,-0.7258144306,-0.5527363469,1.5253273906 H,0,-1.003976713,-1.5439354363,1.8605917474 H,0,-1.2704292819,0.2278445809,2.043539824 C,0,-0.051700272,2.049345211,0.4753760427 H,0,-0.820772399,2.1120502924,1.2374817935 H,0,0.0670398007,2.9648061601,-0.0914826194 S,0,-2.0663649196,-0.1835586264,-0.3392509534 O,0,-1.7078338796,1.212379617,-0.5142136308 O,0,-1.8486535685,-1.3084125687,-1.1880223756 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0896 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.354 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.4606 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0901 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.4486 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0878 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.3536 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0904 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.4597 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.4603 calculate D2E/DX2 analytically ! ! R11 R(9,14) 1.3684 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.3743 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0827 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0837 calculate D2E/DX2 analytically ! ! R15 R(11,17) 2.3259 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0845 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0833 calculate D2E/DX2 analytically ! ! R18 R(14,18) 2.103 calculate D2E/DX2 analytically ! ! R19 R(15,18) 2.1598 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.4518 calculate D2E/DX2 analytically ! ! R21 R(17,19) 1.4259 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 121.3609 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 117.0386 calculate D2E/DX2 analytically ! ! A3 A(3,1,10) 121.6004 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 121.5222 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 120.815 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 117.6621 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 117.8898 calculate D2E/DX2 analytically ! ! A8 A(3,5,7) 120.2223 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 121.8865 calculate D2E/DX2 analytically ! ! A10 A(5,7,8) 121.35 calculate D2E/DX2 analytically ! ! A11 A(5,7,9) 121.6832 calculate D2E/DX2 analytically ! ! A12 A(8,7,9) 116.9639 calculate D2E/DX2 analytically ! ! A13 A(7,9,10) 118.0784 calculate D2E/DX2 analytically ! ! A14 A(7,9,14) 120.5031 calculate D2E/DX2 analytically ! ! A15 A(10,9,14) 121.0342 calculate D2E/DX2 analytically ! ! A16 A(1,10,9) 117.5739 calculate D2E/DX2 analytically ! ! A17 A(1,10,11) 120.4498 calculate D2E/DX2 analytically ! ! A18 A(9,10,11) 121.5858 calculate D2E/DX2 analytically ! ! A19 A(10,11,12) 121.3441 calculate D2E/DX2 analytically ! ! A20 A(10,11,13) 122.7958 calculate D2E/DX2 analytically ! ! A21 A(10,11,17) 95.4132 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 112.4714 calculate D2E/DX2 analytically ! ! A23 A(12,11,17) 104.2095 calculate D2E/DX2 analytically ! ! A24 A(13,11,17) 88.8177 calculate D2E/DX2 analytically ! ! A25 A(9,14,15) 123.9975 calculate D2E/DX2 analytically ! ! A26 A(9,14,16) 122.2077 calculate D2E/DX2 analytically ! ! A27 A(9,14,18) 97.652 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 113.3645 calculate D2E/DX2 analytically ! ! A29 A(16,14,18) 100.1611 calculate D2E/DX2 analytically ! ! A30 A(11,17,18) 96.136 calculate D2E/DX2 analytically ! ! A31 A(11,17,19) 105.3061 calculate D2E/DX2 analytically ! ! A32 A(18,17,19) 130.4721 calculate D2E/DX2 analytically ! ! A33 A(14,18,17) 121.3615 calculate D2E/DX2 analytically ! ! A34 A(15,18,17) 113.8413 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.4461 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 179.2449 calculate D2E/DX2 analytically ! ! D3 D(10,1,3,4) 179.4654 calculate D2E/DX2 analytically ! ! D4 D(10,1,3,5) -0.8435 calculate D2E/DX2 analytically ! ! D5 D(2,1,10,9) -179.9085 calculate D2E/DX2 analytically ! ! D6 D(2,1,10,11) -6.969 calculate D2E/DX2 analytically ! ! D7 D(3,1,10,9) 0.1763 calculate D2E/DX2 analytically ! ! D8 D(3,1,10,11) 173.1158 calculate D2E/DX2 analytically ! ! D9 D(1,3,5,6) -179.489 calculate D2E/DX2 analytically ! ! D10 D(1,3,5,7) 0.0883 calculate D2E/DX2 analytically ! ! D11 D(4,3,5,6) 0.2136 calculate D2E/DX2 analytically ! ! D12 D(4,3,5,7) 179.7909 calculate D2E/DX2 analytically ! ! D13 D(3,5,7,8) -179.3025 calculate D2E/DX2 analytically ! ! D14 D(3,5,7,9) 1.3382 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,8) 0.2575 calculate D2E/DX2 analytically ! ! D16 D(6,5,7,9) -179.1018 calculate D2E/DX2 analytically ! ! D17 D(5,7,9,10) -1.9547 calculate D2E/DX2 analytically ! ! D18 D(5,7,9,14) -174.9122 calculate D2E/DX2 analytically ! ! D19 D(8,7,9,10) 178.6593 calculate D2E/DX2 analytically ! ! D20 D(8,7,9,14) 5.7017 calculate D2E/DX2 analytically ! ! D21 D(7,9,10,1) 1.1684 calculate D2E/DX2 analytically ! ! D22 D(7,9,10,11) -171.6861 calculate D2E/DX2 analytically ! ! D23 D(14,9,10,1) 174.0867 calculate D2E/DX2 analytically ! ! D24 D(14,9,10,11) 1.2323 calculate D2E/DX2 analytically ! ! D25 D(7,9,14,15) -165.7133 calculate D2E/DX2 analytically ! ! D26 D(7,9,14,16) 6.2542 calculate D2E/DX2 analytically ! ! D27 D(7,9,14,18) 113.4121 calculate D2E/DX2 analytically ! ! D28 D(10,9,14,15) 21.5393 calculate D2E/DX2 analytically ! ! D29 D(10,9,14,16) -166.4931 calculate D2E/DX2 analytically ! ! D30 D(10,9,14,18) -59.3352 calculate D2E/DX2 analytically ! ! D31 D(1,10,11,12) 2.699 calculate D2E/DX2 analytically ! ! D32 D(1,10,11,13) 160.3445 calculate D2E/DX2 analytically ! ! D33 D(1,10,11,17) -107.5692 calculate D2E/DX2 analytically ! ! D34 D(9,10,11,12) 175.3506 calculate D2E/DX2 analytically ! ! D35 D(9,10,11,13) -27.0039 calculate D2E/DX2 analytically ! ! D36 D(9,10,11,17) 65.0824 calculate D2E/DX2 analytically ! ! D37 D(10,11,17,18) -63.6099 calculate D2E/DX2 analytically ! ! D38 D(10,11,17,19) 71.3205 calculate D2E/DX2 analytically ! ! D39 D(12,11,17,18) 172.1271 calculate D2E/DX2 analytically ! ! D40 D(12,11,17,19) -52.9424 calculate D2E/DX2 analytically ! ! D41 D(13,11,17,18) 59.2259 calculate D2E/DX2 analytically ! ! D42 D(13,11,17,19) -165.8436 calculate D2E/DX2 analytically ! ! D43 D(9,14,18,17) 39.9586 calculate D2E/DX2 analytically ! ! D44 D(16,14,18,17) 164.7386 calculate D2E/DX2 analytically ! ! D45 D(11,17,18,14) 14.0628 calculate D2E/DX2 analytically ! ! D46 D(11,17,18,15) -18.1916 calculate D2E/DX2 analytically ! ! D47 D(19,17,18,14) -102.088 calculate D2E/DX2 analytically ! ! D48 D(19,17,18,15) -134.3424 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.363581 -1.434311 0.569439 2 1 0 1.103465 -2.410572 0.977464 3 6 0 2.472945 -1.259547 -0.186964 4 1 0 3.147955 -2.086429 -0.408264 5 6 0 2.798864 0.040363 -0.737028 6 1 0 3.697003 0.125019 -1.344916 7 6 0 1.994275 1.102367 -0.498375 8 1 0 2.215942 2.086389 -0.912470 9 6 0 0.800564 0.988105 0.333856 10 6 0 0.464150 -0.325251 0.876562 11 6 0 -0.725814 -0.552736 1.525327 12 1 0 -1.003977 -1.543935 1.860592 13 1 0 -1.270429 0.227845 2.043540 14 6 0 -0.051700 2.049345 0.475376 15 1 0 -0.820772 2.112050 1.237482 16 1 0 0.067040 2.964806 -0.091483 17 16 0 -2.066365 -0.183559 -0.339251 18 8 0 -1.707834 1.212380 -0.514214 19 8 0 -1.848654 -1.308413 -1.188022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089601 0.000000 3 C 1.354022 2.134532 0.000000 4 H 2.136621 2.491033 1.090112 0.000000 5 C 2.437530 3.438159 1.448640 2.180182 0.000000 6 H 3.397223 4.306867 2.180870 2.463589 1.087818 7 C 2.823603 3.913103 2.429967 3.392272 1.353577 8 H 3.913809 5.003210 3.433321 4.305262 2.134666 9 C 2.498117 3.472317 2.849570 3.938749 2.457277 10 C 1.460587 2.183453 2.457489 3.457648 2.861509 11 C 2.460989 2.664202 3.696429 4.593155 4.230056 12 H 2.698967 2.443826 4.045040 4.762409 4.870239 13 H 3.445830 3.705824 4.604382 5.557816 4.932125 14 C 3.761346 4.634367 4.214415 5.303135 3.692106 15 H 4.218336 4.921830 4.923950 6.007204 4.614363 16 H 4.633580 5.577770 4.862371 5.925146 4.053635 17 S 3.762264 4.091595 4.667577 5.551109 4.886596 18 O 4.196768 4.822269 4.867898 5.871290 4.661930 19 O 3.663738 3.823492 4.436296 5.116584 4.860248 6 7 8 9 10 6 H 0.000000 7 C 2.138018 0.000000 8 H 2.495500 1.090372 0.000000 9 C 3.457246 1.459660 2.182395 0.000000 10 C 3.948296 2.503962 3.476408 1.460346 0.000000 11 C 5.315916 3.772747 4.643465 2.474597 1.374286 12 H 5.929578 4.642968 5.589007 3.463888 2.146836 13 H 6.013949 4.228996 4.934264 2.791063 2.162526 14 C 4.590127 2.455804 2.658889 1.368434 2.462876 15 H 5.570221 3.457911 3.720831 2.169914 2.778799 16 H 4.776203 2.710807 2.462400 2.150887 3.452431 17 S 5.858583 4.262360 4.880511 3.169409 2.811011 18 O 5.575364 3.703777 4.039618 2.657364 3.002678 19 O 5.730065 4.588634 5.302974 3.822102 3.252410 11 12 13 14 15 11 C 0.000000 12 H 1.082706 0.000000 13 H 1.083723 1.801020 0.000000 14 C 2.885768 3.967029 2.694866 0.000000 15 H 2.681969 3.713228 2.098131 1.084532 0.000000 16 H 3.951683 5.028561 3.719960 1.083281 1.811505 17 S 2.325945 2.796176 2.545674 3.115823 3.050804 18 O 2.870492 3.705724 2.775380 2.102993 2.159797 19 O 3.032174 3.172223 3.624558 4.155776 4.317311 16 17 18 19 16 H 0.000000 17 S 3.811169 0.000000 18 O 2.529798 1.451826 0.000000 19 O 4.809644 1.425871 2.613090 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.427935 -1.401998 0.541261 2 1 0 1.214998 -2.393922 0.938721 3 6 0 2.515681 -1.171000 -0.231283 4 1 0 3.219710 -1.966265 -0.476725 5 6 0 2.778681 0.149028 -0.766928 6 1 0 3.661708 0.279200 -1.388753 7 6 0 1.935951 1.173641 -0.498325 8 1 0 2.110055 2.171834 -0.901076 9 6 0 0.762829 0.998534 0.352397 10 6 0 0.489760 -0.335251 0.880660 11 6 0 -0.678274 -0.620649 1.546172 12 1 0 -0.909925 -1.627176 1.870971 13 1 0 -1.244885 0.129368 2.085506 14 6 0 -0.129222 2.021847 0.524699 15 1 0 -0.886562 2.041932 1.300741 16 1 0 -0.057868 2.949559 -0.030059 17 16 0 -2.065600 -0.279498 -0.289302 18 8 0 -1.767267 1.132338 -0.449036 19 8 0 -1.817443 -1.382022 -1.158766 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575505 0.8106938 0.6888239 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592595859 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: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\rotateda_frzoptPM6_opt+freqPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540824949371E-02 A.U. after 2 cycles NFock= 1 Conv=0.55D-09 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.02D-01 Max=4.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.74D-02 Max=8.74D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.71D-02 Max=2.46D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.80D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.34D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.81D-04 Max=3.15D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.91D-05 Max=9.23D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.75D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.28D-06 Max=1.00D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.41D-06 Max=2.62D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=6.32D-07 Max=5.56D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.27D-07 Max=9.94D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.43D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.30D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98976 Alpha occ. eigenvalues -- -0.90294 -0.84632 -0.77303 -0.74639 -0.71336 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56409 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52715 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37828 -0.34188 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00814 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14092 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28457 0.29401 Alpha virt. eigenvalues -- 0.30005 0.30520 0.33598 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.243019 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.838215 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.058300 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.857452 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.209051 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846397 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 4.079287 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856481 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.141888 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.808439 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.529621 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826409 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.826675 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.101528 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.848860 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852578 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.808475 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.645437 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 H 0.000000 3 C 0.000000 4 H 0.000000 5 C 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.621886 Mulliken charges: 1 1 C -0.243019 2 H 0.161785 3 C -0.058300 4 H 0.142548 5 C -0.209051 6 H 0.153603 7 C -0.079287 8 H 0.143519 9 C -0.141888 10 C 0.191561 11 C -0.529621 12 H 0.173591 13 H 0.173325 14 C -0.101528 15 H 0.151140 16 H 0.147422 17 S 1.191525 18 O -0.645437 19 O -0.621886 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.081234 3 C 0.084248 5 C -0.055448 7 C 0.064232 9 C -0.141888 10 C 0.191561 11 C -0.182705 14 C 0.197033 17 S 1.191525 18 O -0.645437 19 O -0.621886 APT charges: 1 1 C -0.377292 2 H 0.181021 3 C 0.092186 4 H 0.172867 5 C -0.388830 6 H 0.194630 7 C 0.002266 8 H 0.161268 9 C -0.389254 10 C 0.421801 11 C -0.820303 12 H 0.226165 13 H 0.186405 14 C 0.035330 15 H 0.133651 16 H 0.187674 17 S 1.084123 18 O -0.518851 19 O -0.584866 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.196271 3 C 0.265053 5 C -0.194200 7 C 0.163533 9 C -0.389254 10 C 0.421801 11 C -0.407733 14 C 0.356655 17 S 1.084123 18 O -0.518851 19 O -0.584866 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4340 Y= 1.3976 Z= 2.4957 Tot= 2.8931 N-N= 3.410592595859D+02 E-N=-6.106987473879D+02 KE=-3.438844855826D+01 Exact polarizability: 132.271 -0.510 127.163 -18.905 -2.747 59.990 Approx polarizability: 99.478 -5.270 124.269 -19.026 1.583 50.907 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -333.5435 -1.2505 -0.4196 -0.0125 0.9452 1.0097 Low frequencies --- 2.0936 63.4778 84.1245 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2454833 16.0779904 44.7116898 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -333.5435 63.4778 84.1245 Red. masses -- 7.0653 7.4410 5.2908 Frc consts -- 0.4631 0.0177 0.0221 IR Inten -- 32.7135 1.6157 0.0351 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.02 0.03 -0.01 -0.15 0.20 0.02 0.17 2 1 0.00 -0.02 -0.02 -0.04 -0.05 -0.29 0.30 0.05 0.31 3 6 -0.01 -0.02 -0.01 0.12 0.06 0.00 0.22 0.04 0.20 4 1 0.00 -0.01 -0.02 0.13 0.07 -0.01 0.34 0.10 0.38 5 6 0.00 0.00 -0.02 0.21 0.11 0.18 0.06 -0.01 -0.01 6 1 0.00 -0.04 -0.04 0.30 0.18 0.32 0.03 -0.01 -0.04 7 6 0.05 0.01 -0.01 0.16 0.09 0.15 -0.06 -0.07 -0.16 8 1 0.05 0.00 -0.02 0.21 0.12 0.26 -0.18 -0.11 -0.32 9 6 0.03 0.07 0.04 0.06 0.01 -0.02 -0.01 -0.06 -0.08 10 6 0.00 0.00 0.06 0.03 -0.02 -0.10 0.06 -0.05 -0.01 11 6 0.22 0.01 0.26 0.03 -0.04 -0.10 0.05 -0.08 -0.05 12 1 0.15 0.02 0.25 0.03 -0.06 -0.15 0.08 -0.09 -0.04 13 1 -0.03 0.04 -0.06 0.07 -0.06 -0.03 -0.01 -0.10 -0.09 14 6 0.32 0.17 0.22 0.01 -0.02 -0.07 0.01 -0.06 -0.03 15 1 -0.05 0.00 -0.14 -0.04 -0.05 -0.12 0.09 -0.04 0.05 16 1 0.44 0.26 0.40 0.04 0.00 -0.04 -0.04 -0.06 -0.05 17 16 -0.09 -0.01 -0.13 -0.10 0.02 0.04 -0.08 0.02 0.00 18 8 -0.30 -0.10 -0.15 0.08 -0.04 -0.14 -0.11 0.04 0.13 19 8 -0.03 -0.05 -0.02 -0.42 -0.14 0.16 -0.17 0.14 -0.16 4 5 6 A A A Frequencies -- 115.1356 176.7648 224.0185 Red. masses -- 6.5567 8.9271 4.8680 Frc consts -- 0.0512 0.1643 0.1439 IR Inten -- 2.6437 1.3599 19.2328 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.03 -0.15 -0.06 0.08 0.07 0.04 -0.06 -0.03 2 1 -0.25 -0.06 -0.29 -0.09 0.10 0.12 0.03 -0.08 -0.09 3 6 0.02 -0.04 0.02 -0.14 -0.03 -0.08 -0.02 -0.03 -0.09 4 1 -0.01 -0.08 0.03 -0.27 -0.11 -0.19 -0.08 -0.03 -0.24 5 6 0.19 -0.02 0.17 -0.03 -0.04 -0.02 0.02 0.03 0.06 6 1 0.32 -0.01 0.36 -0.04 -0.10 -0.05 0.08 0.10 0.16 7 6 0.16 -0.01 0.05 0.11 0.05 0.09 -0.02 -0.01 0.08 8 1 0.25 0.00 0.11 0.24 0.07 0.18 0.00 0.03 0.17 9 6 0.03 0.01 -0.13 0.08 0.11 0.06 -0.07 -0.07 -0.01 10 6 -0.03 0.02 -0.13 0.03 0.15 0.10 0.07 -0.05 0.12 11 6 -0.02 0.08 -0.06 0.01 0.16 0.08 0.20 -0.03 0.31 12 1 -0.02 0.10 0.00 0.04 0.19 0.19 0.21 -0.01 0.37 13 1 0.08 0.12 -0.01 -0.01 0.20 0.00 0.14 -0.01 0.19 14 6 0.04 0.03 -0.19 0.03 0.11 -0.09 -0.20 -0.15 -0.20 15 1 0.02 0.08 -0.20 0.03 0.19 -0.09 -0.15 -0.06 -0.15 16 1 0.06 0.00 -0.23 0.01 0.03 -0.22 -0.27 -0.22 -0.34 17 16 -0.08 -0.07 0.10 0.10 -0.18 0.03 0.02 0.06 -0.01 18 8 -0.28 -0.01 0.18 0.10 -0.16 0.18 -0.05 0.06 -0.11 19 8 0.21 0.10 -0.04 -0.31 0.05 -0.38 -0.01 0.11 -0.06 7 8 9 A A A Frequencies -- 242.6905 295.1863 304.7069 Red. masses -- 3.9087 14.1879 9.0938 Frc consts -- 0.1356 0.7284 0.4975 IR Inten -- 0.1959 60.0760 71.1927 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.05 0.16 0.02 0.00 0.04 0.01 -0.01 0.05 2 1 0.28 0.10 0.37 0.02 0.03 0.10 0.06 0.02 0.14 3 6 -0.03 -0.03 -0.12 -0.04 -0.06 -0.06 -0.01 -0.03 0.02 4 1 -0.12 -0.07 -0.25 -0.12 -0.09 -0.15 0.03 -0.01 0.07 5 6 -0.04 -0.04 -0.13 0.02 -0.04 0.03 -0.07 -0.04 -0.02 6 1 -0.14 -0.07 -0.27 0.07 -0.02 0.11 -0.12 -0.04 -0.09 7 6 0.14 0.04 0.16 0.05 -0.01 0.05 -0.01 -0.01 0.07 8 1 0.27 0.09 0.36 0.15 0.01 0.15 0.04 0.00 0.11 9 6 0.10 0.02 0.11 -0.01 0.01 -0.04 -0.06 0.02 0.03 10 6 0.09 0.02 0.09 0.04 0.04 0.02 -0.04 -0.02 -0.04 11 6 -0.04 -0.04 -0.13 0.03 0.01 -0.03 -0.08 -0.18 -0.16 12 1 -0.05 -0.07 -0.24 0.01 0.00 -0.07 -0.02 -0.27 -0.36 13 1 -0.07 -0.08 -0.11 -0.10 0.00 -0.15 -0.05 -0.33 0.09 14 6 -0.02 -0.04 -0.09 -0.09 -0.02 -0.09 0.04 0.09 -0.04 15 1 -0.07 -0.01 -0.14 0.09 0.07 0.09 -0.18 0.11 -0.26 16 1 -0.04 -0.09 -0.18 -0.20 -0.09 -0.21 0.22 0.11 0.02 17 16 -0.12 0.01 -0.01 0.21 0.09 -0.32 0.31 0.00 0.18 18 8 -0.08 0.01 -0.03 -0.27 0.22 0.48 -0.34 0.09 -0.25 19 8 0.06 0.01 0.03 -0.15 -0.34 0.22 -0.12 0.06 -0.02 10 11 12 A A A Frequencies -- 348.7831 420.3135 434.7345 Red. masses -- 2.7517 2.6372 2.5785 Frc consts -- 0.1972 0.2745 0.2871 IR Inten -- 15.2759 2.7062 9.3427 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.01 0.03 -0.06 -0.06 -0.10 -0.02 -0.13 2 1 0.03 -0.01 0.04 0.12 -0.10 -0.12 -0.26 -0.04 -0.27 3 6 0.02 -0.02 -0.01 0.07 0.10 0.03 0.09 -0.01 0.15 4 1 0.02 -0.02 -0.02 0.22 0.19 0.15 0.26 0.05 0.46 5 6 0.02 -0.02 -0.01 -0.04 0.07 -0.10 -0.08 -0.08 -0.10 6 1 0.02 -0.04 -0.02 -0.16 0.09 -0.26 -0.29 -0.19 -0.41 7 6 0.05 0.01 -0.01 -0.03 0.02 0.09 0.06 0.01 0.05 8 1 0.06 0.01 0.01 -0.10 0.07 0.17 0.07 -0.03 -0.02 9 6 0.05 -0.01 -0.03 0.01 -0.13 0.09 0.09 0.11 0.12 10 6 0.06 -0.01 -0.04 -0.06 -0.15 0.01 0.03 0.07 -0.03 11 6 -0.02 0.24 -0.05 -0.11 0.11 0.05 0.08 -0.02 0.02 12 1 -0.17 0.34 0.15 -0.32 0.22 0.22 0.11 -0.07 -0.12 13 1 0.12 0.43 -0.14 0.06 0.33 -0.07 0.09 -0.11 0.14 14 6 -0.10 -0.17 0.16 0.11 -0.02 -0.09 -0.10 -0.02 -0.02 15 1 -0.04 -0.44 0.24 0.01 0.21 -0.20 -0.11 -0.07 -0.03 16 1 -0.29 -0.05 0.34 0.32 -0.10 -0.21 -0.21 -0.04 -0.08 17 16 0.03 -0.01 0.02 0.02 0.00 -0.01 -0.01 0.00 -0.01 18 8 -0.09 0.02 -0.07 -0.02 0.01 0.03 -0.01 0.01 0.01 19 8 -0.03 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 448.0526 490.0956 558.0256 Red. masses -- 2.8206 4.8933 6.7870 Frc consts -- 0.3336 0.6925 1.2452 IR Inten -- 6.1104 0.6697 1.6885 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.06 -0.13 0.16 0.02 0.11 0.30 -0.15 2 1 -0.19 -0.09 -0.37 -0.05 0.11 -0.03 0.13 0.30 -0.09 3 6 0.00 0.01 -0.03 -0.11 0.18 0.05 0.24 -0.08 -0.14 4 1 -0.13 -0.04 -0.23 -0.16 0.07 0.18 0.10 -0.23 0.00 5 6 0.07 0.04 0.07 0.16 0.05 -0.14 0.22 -0.12 -0.12 6 1 0.09 0.07 0.10 0.16 -0.12 -0.15 0.17 0.14 -0.13 7 6 -0.09 -0.05 -0.12 0.17 0.04 -0.10 -0.02 -0.34 0.11 8 1 -0.36 -0.14 -0.46 0.10 0.08 -0.02 -0.01 -0.31 0.13 9 6 0.11 0.01 0.19 0.15 -0.10 -0.08 -0.15 0.04 0.07 10 6 0.12 0.03 0.21 -0.16 0.04 0.11 -0.14 0.07 0.05 11 6 -0.06 0.03 -0.07 -0.13 -0.12 0.13 -0.14 0.03 0.10 12 1 -0.17 0.00 -0.23 0.02 -0.21 -0.01 -0.11 0.03 0.13 13 1 -0.04 0.01 -0.02 -0.27 -0.30 0.23 -0.14 0.03 0.10 14 6 0.03 -0.02 -0.02 0.07 -0.21 0.00 -0.12 0.10 0.07 15 1 0.08 0.11 0.02 0.14 -0.40 0.09 -0.13 0.12 0.07 16 1 -0.07 -0.16 -0.26 -0.12 -0.15 0.09 -0.07 0.11 0.10 17 16 -0.01 -0.01 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 18 8 -0.06 0.01 -0.03 -0.03 0.01 -0.01 0.00 0.00 -0.01 19 8 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.01 16 17 18 A A A Frequencies -- 702.8933 711.0985 747.8097 Red. masses -- 1.1926 2.2609 1.1285 Frc consts -- 0.3472 0.6736 0.3718 IR Inten -- 23.6116 0.2219 5.8800 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 0.00 0.01 0.01 0.01 0.00 0.01 2 1 0.01 0.00 0.00 0.32 0.15 0.53 -0.05 -0.02 -0.07 3 6 0.01 0.00 0.01 -0.04 -0.01 -0.05 0.00 0.00 0.01 4 1 0.10 0.04 0.13 0.04 0.01 0.08 -0.06 -0.03 -0.09 5 6 -0.03 -0.01 -0.02 0.02 0.01 0.04 0.01 0.00 0.01 6 1 0.05 0.04 0.10 0.12 0.04 0.18 -0.06 -0.03 -0.10 7 6 -0.01 0.00 0.01 -0.02 -0.01 -0.03 0.01 0.01 0.01 8 1 0.17 0.08 0.27 -0.13 -0.06 -0.22 -0.06 -0.03 -0.11 9 6 -0.03 -0.02 -0.05 0.12 0.05 0.17 0.03 0.02 0.04 10 6 0.02 0.01 0.04 -0.12 -0.04 -0.20 -0.03 -0.01 -0.05 11 6 0.00 0.01 0.00 0.02 0.01 0.06 -0.01 -0.05 -0.03 12 1 -0.06 -0.02 -0.11 -0.10 -0.02 -0.10 0.35 0.08 0.59 13 1 0.03 -0.01 0.06 0.28 0.02 0.30 -0.35 0.04 -0.49 14 6 0.04 0.04 0.05 0.00 -0.02 0.00 0.00 0.00 0.01 15 1 0.46 0.23 0.45 0.09 0.10 0.08 0.12 0.07 0.12 16 1 -0.36 -0.21 -0.41 -0.17 -0.17 -0.29 -0.15 -0.09 -0.18 17 16 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 18 8 -0.02 0.00 -0.03 -0.01 0.01 -0.01 -0.01 0.01 -0.01 19 8 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.01 19 20 21 A A A Frequencies -- 812.5990 821.9237 853.9906 Red. masses -- 1.2638 5.8125 2.9232 Frc consts -- 0.4917 2.3135 1.2561 IR Inten -- 41.5071 3.1833 32.6323 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.05 -0.10 -0.17 0.12 -0.05 0.16 0.00 2 1 0.13 0.05 0.20 0.01 -0.23 -0.01 -0.17 0.18 0.00 3 6 -0.03 -0.01 -0.04 -0.22 0.26 0.08 -0.03 0.03 0.01 4 1 0.27 0.12 0.43 -0.28 0.16 0.11 -0.10 -0.05 0.08 5 6 -0.03 -0.01 -0.05 0.28 0.04 -0.20 -0.06 -0.01 0.03 6 1 0.33 0.13 0.48 0.26 -0.07 -0.19 -0.06 0.13 0.06 7 6 -0.04 -0.02 -0.05 0.02 -0.23 0.06 -0.10 -0.08 0.08 8 1 0.17 0.07 0.26 -0.10 -0.16 0.13 -0.15 -0.03 0.18 9 6 0.02 0.01 0.05 -0.10 0.03 0.05 0.01 -0.14 0.01 10 6 0.03 0.01 0.05 0.10 -0.05 -0.06 0.06 0.10 -0.07 11 6 0.00 0.00 -0.03 0.14 0.00 -0.09 0.10 0.07 -0.07 12 1 0.11 0.02 0.13 0.04 0.05 -0.02 0.55 -0.02 0.03 13 1 -0.20 0.00 -0.24 0.30 0.15 -0.12 0.11 -0.12 0.17 14 6 -0.01 -0.02 -0.01 -0.11 0.11 0.05 0.07 -0.13 0.01 15 1 -0.16 -0.05 -0.15 -0.13 0.29 0.03 0.12 0.15 0.03 16 1 0.09 0.02 0.06 -0.02 0.05 -0.05 0.52 -0.14 0.02 17 16 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.03 0.01 18 8 0.00 -0.02 0.01 0.00 0.01 -0.01 0.00 0.13 -0.02 19 8 0.00 0.02 0.01 0.00 -0.01 0.00 0.01 -0.08 -0.05 22 23 24 A A A Frequencies -- 894.0770 898.2611 948.7370 Red. masses -- 2.8730 1.9767 1.5131 Frc consts -- 1.3531 0.9397 0.8024 IR Inten -- 59.4210 44.0268 4.0266 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.05 0.08 -0.04 -0.08 -0.08 0.01 -0.08 -0.02 2 1 -0.19 -0.19 -0.42 0.35 0.06 0.46 0.10 -0.04 0.11 3 6 0.04 -0.01 0.02 -0.03 -0.02 -0.07 0.04 -0.02 0.02 4 1 -0.03 -0.02 -0.17 0.26 0.12 0.30 -0.03 -0.02 -0.17 5 6 -0.02 -0.02 -0.07 0.05 0.02 0.05 0.05 0.02 0.00 6 1 0.26 0.01 0.33 -0.15 -0.08 -0.25 -0.04 -0.12 -0.15 7 6 0.02 0.05 -0.11 0.06 0.03 0.05 0.03 0.04 -0.08 8 1 0.31 0.12 0.20 -0.23 -0.10 -0.41 0.16 0.09 0.12 9 6 0.04 0.06 0.05 -0.03 0.00 -0.05 -0.02 -0.01 0.00 10 6 -0.03 -0.04 -0.01 0.04 0.01 0.09 -0.02 0.02 0.00 11 6 -0.07 -0.05 0.05 -0.04 0.00 0.01 -0.04 0.09 0.02 12 1 -0.03 0.02 0.30 0.09 -0.01 0.10 0.28 -0.07 -0.16 13 1 0.20 0.02 0.25 -0.10 -0.07 0.04 -0.34 -0.27 0.13 14 6 -0.05 0.06 0.00 -0.01 0.05 -0.01 -0.07 -0.04 0.09 15 1 -0.01 0.10 0.04 0.10 0.00 0.11 -0.22 0.48 -0.12 16 1 0.08 0.15 0.16 0.01 0.14 0.15 0.32 -0.21 -0.22 17 16 -0.04 -0.04 0.03 -0.02 -0.03 0.02 0.00 0.00 0.00 18 8 0.01 0.21 -0.02 0.01 0.12 -0.02 0.00 -0.01 0.00 19 8 0.02 -0.13 -0.09 0.01 -0.08 -0.05 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 958.9899 962.0415 985.2740 Red. masses -- 1.5531 1.5214 1.6856 Frc consts -- 0.8415 0.8296 0.9641 IR Inten -- 3.9151 2.9363 2.9920 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.09 -0.06 -0.03 -0.05 -0.06 -0.06 -0.01 -0.09 2 1 0.06 0.16 0.21 0.22 0.03 0.27 0.21 0.10 0.34 3 6 0.00 -0.01 0.02 0.04 0.04 0.05 0.08 0.03 0.13 4 1 -0.13 -0.11 0.03 -0.17 -0.03 -0.33 -0.36 -0.16 -0.51 5 6 0.02 -0.01 0.06 0.03 0.02 0.05 -0.07 -0.03 -0.11 6 1 -0.14 -0.19 -0.22 -0.19 0.03 -0.25 0.27 0.09 0.41 7 6 0.00 0.03 -0.08 -0.10 -0.07 -0.06 0.05 0.02 0.06 8 1 0.23 0.09 0.17 0.25 0.10 0.49 -0.16 -0.07 -0.25 9 6 -0.02 0.00 0.00 0.04 0.02 0.03 -0.01 -0.01 -0.02 10 6 0.03 -0.01 0.04 0.00 0.00 0.00 0.01 0.00 0.02 11 6 0.03 -0.12 -0.02 0.00 0.02 0.01 0.01 -0.01 0.00 12 1 -0.39 0.10 0.21 0.10 -0.02 -0.04 -0.07 0.01 -0.02 13 1 0.37 0.34 -0.22 -0.13 -0.08 0.00 -0.01 0.04 -0.08 14 6 -0.03 -0.03 0.05 0.04 0.03 -0.07 -0.01 0.00 0.01 15 1 -0.14 0.24 -0.09 0.10 -0.36 0.03 0.00 0.05 0.01 16 1 0.19 -0.11 -0.11 -0.22 0.16 0.17 0.03 -0.01 -0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 18 8 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.01 0.00 19 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1037.4670 1054.7867 1106.1939 Red. masses -- 1.3557 1.2913 1.7957 Frc consts -- 0.8597 0.8464 1.2947 IR Inten -- 112.2605 6.1916 5.1999 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.03 0.05 -0.03 2 1 0.07 0.00 0.07 0.00 0.00 0.01 0.50 -0.15 -0.30 3 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.04 0.16 -0.02 4 1 0.00 0.01 -0.04 0.00 0.00 0.00 0.07 0.27 -0.12 5 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.10 -0.11 0.09 6 1 0.01 -0.01 0.01 0.01 -0.04 -0.01 -0.03 -0.32 0.11 7 6 0.00 0.01 -0.01 0.01 0.01 -0.01 0.01 -0.06 0.01 8 1 0.02 0.01 0.00 0.04 0.02 0.02 0.46 -0.25 -0.25 9 6 0.00 0.00 0.00 0.02 0.01 0.04 0.02 0.02 -0.02 10 6 0.03 0.01 0.04 0.00 0.00 -0.01 0.01 -0.04 0.00 11 6 -0.09 -0.01 -0.08 0.01 -0.01 0.02 0.00 0.02 0.00 12 1 0.39 0.06 0.52 -0.08 0.00 -0.05 0.05 -0.02 -0.04 13 1 0.46 -0.05 0.56 -0.05 0.01 -0.08 -0.05 -0.03 0.00 14 6 0.00 0.02 0.00 -0.09 -0.03 -0.08 -0.01 -0.01 0.01 15 1 0.02 0.01 0.03 0.50 0.29 0.47 -0.02 0.05 0.00 16 1 0.01 0.03 0.03 0.43 0.23 0.41 0.05 -0.02 -0.02 17 16 0.00 0.01 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 18 8 -0.02 -0.07 0.00 -0.02 -0.04 -0.01 0.00 0.00 0.00 19 8 -0.01 0.04 0.03 -0.01 0.04 0.03 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1167.2155 1185.7578 1194.5093 Red. masses -- 1.3588 13.5006 1.0618 Frc consts -- 1.0907 11.1840 0.8926 IR Inten -- 6.2896 185.3740 2.8635 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.02 -0.01 -0.01 0.00 -0.02 0.00 0.01 2 1 -0.28 0.06 0.16 -0.05 0.03 0.07 0.24 -0.12 -0.12 3 6 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 4 1 0.31 0.38 -0.31 0.06 0.08 -0.05 -0.34 -0.41 0.34 5 6 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 6 1 -0.13 0.54 -0.06 -0.07 0.31 -0.04 -0.14 0.62 -0.08 7 6 -0.01 -0.07 0.03 0.00 -0.03 0.01 -0.01 0.01 0.00 8 1 0.27 -0.17 -0.14 0.22 -0.11 -0.12 0.25 -0.09 -0.15 9 6 0.05 0.05 -0.06 0.00 0.05 0.00 0.02 0.03 -0.02 10 6 -0.02 0.08 0.00 -0.01 0.01 0.01 0.01 -0.04 0.00 11 6 -0.01 -0.05 0.01 0.00 -0.01 -0.03 0.00 0.01 0.00 12 1 -0.18 0.03 0.09 0.01 0.03 0.13 0.02 -0.01 -0.01 13 1 0.05 0.04 -0.02 -0.01 0.01 -0.04 -0.03 -0.03 0.02 14 6 0.00 -0.04 0.02 -0.04 -0.07 -0.04 -0.01 0.00 0.01 15 1 -0.02 0.05 -0.02 0.21 0.15 0.18 -0.01 0.04 0.00 16 1 0.16 -0.09 -0.07 0.16 0.01 0.11 0.03 -0.01 -0.01 17 16 0.00 -0.01 -0.01 -0.01 0.40 0.16 0.00 -0.01 0.00 18 8 0.00 0.01 0.00 -0.06 -0.34 0.05 0.00 0.00 0.00 19 8 0.00 0.02 0.01 0.10 -0.45 -0.35 0.00 0.01 0.01 34 35 36 A A A Frequencies -- 1272.7776 1307.3433 1322.7583 Red. masses -- 1.3230 1.1621 1.1883 Frc consts -- 1.2628 1.1702 1.2250 IR Inten -- 1.4719 20.4041 25.6486 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.01 -0.03 0.03 0.01 -0.01 0.04 0.00 2 1 0.57 -0.27 -0.30 0.07 -0.03 -0.04 -0.08 0.06 0.04 3 6 -0.01 -0.03 0.01 -0.01 -0.04 0.01 -0.01 0.02 0.00 4 1 0.05 0.04 -0.04 0.14 0.15 -0.13 0.05 0.10 -0.06 5 6 -0.01 -0.02 0.01 0.01 -0.01 -0.01 -0.01 -0.05 0.02 6 1 -0.03 0.08 0.00 -0.03 0.19 -0.03 -0.07 0.20 -0.01 7 6 0.00 -0.03 0.01 0.04 0.02 -0.03 0.03 -0.01 -0.02 8 1 -0.54 0.19 0.31 0.08 0.00 -0.05 -0.20 0.07 0.11 9 6 0.06 0.05 -0.06 -0.03 -0.04 0.03 0.04 -0.03 -0.02 10 6 -0.04 0.10 0.00 -0.04 -0.02 0.03 0.03 -0.06 -0.01 11 6 -0.01 -0.03 0.01 -0.02 0.00 0.01 0.02 0.01 -0.01 12 1 -0.07 0.00 0.02 0.52 -0.24 -0.34 -0.14 0.08 0.10 13 1 0.09 0.11 -0.05 0.30 0.44 -0.26 -0.13 -0.20 0.10 14 6 -0.01 -0.03 0.02 0.00 0.00 -0.01 0.02 -0.02 0.00 15 1 -0.01 0.08 -0.01 -0.03 0.14 -0.03 -0.12 0.58 -0.16 16 1 0.10 -0.05 -0.03 -0.18 0.08 0.12 -0.47 0.22 0.32 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1359.2566 1382.5786 1446.7098 Red. masses -- 1.8925 1.9371 6.5334 Frc consts -- 2.0601 2.1816 8.0566 IR Inten -- 5.7070 10.9802 22.7829 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.10 -0.02 0.05 -0.02 -0.03 0.16 -0.18 -0.06 2 1 -0.20 0.04 0.12 -0.42 0.20 0.22 -0.05 -0.02 0.04 3 6 0.04 0.06 -0.04 0.01 0.13 -0.04 0.00 0.18 -0.05 4 1 -0.25 -0.31 0.25 -0.13 -0.06 0.10 -0.26 -0.20 0.23 5 6 -0.03 0.07 0.00 -0.04 -0.13 0.06 -0.06 -0.16 0.08 6 1 0.08 -0.42 0.06 -0.09 0.17 0.01 -0.15 0.39 -0.01 7 6 -0.09 -0.04 0.07 0.05 -0.03 -0.03 0.20 0.03 -0.15 8 1 0.13 -0.11 -0.05 -0.46 0.17 0.25 -0.01 0.05 0.00 9 6 0.08 0.04 -0.07 0.06 0.06 -0.05 -0.23 -0.24 0.22 10 6 -0.04 0.09 0.01 0.04 -0.09 0.01 -0.11 0.36 -0.02 11 6 -0.06 -0.03 0.04 -0.07 0.00 0.05 0.05 -0.03 -0.03 12 1 0.14 -0.11 -0.10 0.23 -0.15 -0.15 -0.23 0.12 0.10 13 1 0.15 0.24 -0.11 0.04 0.16 -0.09 0.06 0.04 -0.02 14 6 0.04 -0.07 0.00 -0.06 0.06 0.02 0.05 0.00 -0.03 15 1 -0.06 0.42 -0.13 0.00 -0.18 0.07 0.02 -0.11 0.01 16 1 -0.24 0.08 0.20 0.26 -0.08 -0.18 -0.22 0.05 0.11 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1575.2288 1650.1199 1661.8568 Red. masses -- 8.4141 9.6652 9.8384 Frc consts -- 12.3012 15.5057 16.0088 IR Inten -- 116.1848 76.1498 9.7733 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.01 -0.10 0.06 0.05 -0.06 0.31 0.07 -0.22 2 1 -0.21 0.13 0.09 0.11 0.01 -0.06 0.05 0.15 -0.07 3 6 -0.09 -0.02 0.06 -0.14 -0.04 0.10 -0.31 -0.18 0.25 4 1 -0.08 -0.02 0.05 -0.01 0.10 -0.02 -0.18 0.03 0.11 5 6 -0.07 0.08 0.02 0.04 -0.02 -0.02 -0.21 0.40 0.03 6 1 -0.07 0.08 0.01 0.00 0.11 -0.04 -0.17 0.10 0.09 7 6 0.14 -0.11 -0.05 0.04 0.00 -0.02 0.24 -0.29 -0.08 8 1 -0.19 0.03 0.11 -0.07 0.03 0.03 0.03 -0.19 0.05 9 6 -0.21 0.38 0.00 -0.35 0.30 0.11 0.15 -0.18 -0.03 10 6 -0.34 -0.20 0.24 0.43 0.04 -0.24 0.08 0.02 -0.04 11 6 0.21 0.10 -0.21 -0.32 -0.07 0.20 -0.08 -0.01 0.05 12 1 0.13 0.13 0.02 0.01 -0.19 0.00 0.00 -0.04 0.00 13 1 0.16 -0.15 0.15 -0.15 0.15 0.03 -0.05 0.04 0.02 14 6 0.13 -0.25 -0.05 0.23 -0.27 -0.06 -0.14 0.16 0.04 15 1 0.21 0.06 0.01 0.18 0.04 -0.10 -0.11 -0.02 0.07 16 1 0.08 -0.16 0.05 -0.07 -0.14 0.12 0.01 0.08 -0.06 17 16 0.00 -0.02 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 18 8 0.04 0.06 0.01 0.01 0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1735.5537 2708.0757 2717.0913 Red. masses -- 9.6086 1.0961 1.0949 Frc consts -- 17.0524 4.7361 4.7625 IR Inten -- 37.1670 39.7851 50.7811 Atom AN X Y Z X Y Z X Y Z 1 6 -0.37 -0.01 0.24 0.00 0.00 0.00 0.00 0.01 0.00 2 1 0.04 -0.18 0.03 0.00 -0.01 0.00 -0.01 -0.06 0.02 3 6 0.34 0.07 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.02 -0.26 0.08 0.00 0.00 0.00 -0.01 0.02 0.00 5 6 -0.27 0.32 0.09 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.08 -0.22 0.12 0.01 0.00 -0.01 0.00 0.00 0.00 7 6 0.32 -0.29 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.10 -0.13 0.10 -0.01 -0.05 0.02 0.00 -0.01 0.00 9 6 -0.09 0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.09 -0.03 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 11 6 -0.02 -0.01 0.02 0.00 0.00 0.00 0.02 -0.08 -0.02 12 1 0.00 -0.02 0.00 0.00 0.01 0.00 0.16 0.53 -0.20 13 1 -0.01 -0.01 -0.01 0.00 0.01 0.00 -0.44 0.52 0.42 14 6 0.01 -0.02 0.00 -0.05 -0.04 0.07 0.00 0.00 0.00 15 1 0.01 -0.01 0.02 0.56 -0.06 -0.56 -0.01 0.00 0.01 16 1 -0.01 -0.02 0.01 0.01 0.53 -0.29 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2744.2742 2747.3622 2756.1444 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7484 4.7575 4.7992 IR Inten -- 59.8702 53.2097 80.6389 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.01 0.01 0.02 -0.01 -0.01 -0.05 0.02 2 1 0.08 0.37 -0.15 -0.07 -0.32 0.13 0.15 0.69 -0.28 3 6 -0.03 0.03 0.01 0.03 -0.03 -0.01 0.02 -0.03 0.00 4 1 0.37 -0.41 -0.13 -0.38 0.43 0.13 -0.25 0.28 0.09 5 6 0.02 0.00 -0.02 0.01 -0.01 0.00 -0.03 0.00 0.02 6 1 -0.30 -0.04 0.21 -0.12 -0.02 0.08 0.38 0.05 -0.27 7 6 0.00 -0.04 0.01 -0.01 -0.05 0.02 0.00 -0.01 0.00 8 1 0.09 0.55 -0.22 0.11 0.65 -0.26 0.02 0.13 -0.05 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 12 1 0.01 0.03 -0.01 0.00 0.00 0.00 -0.02 -0.08 0.02 13 1 -0.02 0.02 0.02 0.02 -0.02 -0.02 -0.06 0.08 0.06 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 15 1 0.03 0.00 -0.03 0.04 0.00 -0.04 0.04 0.00 -0.04 16 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2761.7875 2765.5198 2775.9000 Red. masses -- 1.0581 1.0733 1.0533 Frc consts -- 4.7551 4.8364 4.7822 IR Inten -- 212.2934 203.1487 125.3431 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.01 0.02 -0.01 0.00 -0.01 0.00 2 1 0.04 0.17 -0.07 -0.05 -0.22 0.09 0.03 0.15 -0.06 3 6 0.01 -0.01 0.00 -0.02 0.02 0.01 0.01 -0.01 0.00 4 1 -0.14 0.16 0.05 0.21 -0.23 -0.07 -0.08 0.09 0.03 5 6 0.02 0.00 -0.01 -0.05 0.00 0.03 0.01 0.00 -0.01 6 1 -0.23 -0.03 0.16 0.59 0.08 -0.41 -0.10 -0.01 0.07 7 6 0.00 0.01 0.00 -0.01 -0.02 0.01 0.00 0.01 0.00 8 1 -0.01 -0.07 0.03 0.05 0.29 -0.12 -0.01 -0.08 0.03 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.04 -0.02 0.04 12 1 0.02 0.08 -0.03 0.05 0.21 -0.07 0.17 0.70 -0.23 13 1 0.03 -0.04 -0.03 0.10 -0.13 -0.09 0.29 -0.39 -0.27 14 6 0.03 -0.05 0.00 0.01 -0.02 0.00 -0.01 0.01 0.00 15 1 -0.38 0.01 0.40 -0.15 0.00 0.15 0.09 0.00 -0.10 16 1 0.04 0.61 -0.36 0.02 0.24 -0.14 -0.01 -0.15 0.09 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1088.800142226.168642620.03268 X 0.99948 -0.01443 -0.02897 Y 0.01346 0.99936 -0.03327 Z 0.02943 0.03287 0.99903 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07955 0.03891 0.03306 Rotational constants (GHZ): 1.65755 0.81069 0.68882 1 imaginary frequencies ignored. Zero-point vibrational energy 346558.6 (Joules/Mol) 82.82949 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.33 121.04 165.65 254.32 322.31 (Kelvin) 349.18 424.71 438.40 501.82 604.74 625.49 644.65 705.14 802.87 1011.31 1023.11 1075.93 1169.15 1182.56 1228.70 1286.38 1292.40 1365.02 1379.77 1384.16 1417.59 1492.68 1517.60 1591.56 1679.36 1706.04 1718.63 1831.24 1880.97 1903.15 1955.66 1989.22 2081.49 2266.40 2374.15 2391.04 2497.07 3896.31 3909.28 3948.39 3952.84 3965.47 3973.59 3978.96 3993.90 Zero-point correction= 0.131997 (Hartree/Particle) Thermal correction to Energy= 0.142191 Thermal correction to Enthalpy= 0.143136 Thermal correction to Gibbs Free Energy= 0.095967 Sum of electronic and zero-point Energies= 0.126589 Sum of electronic and thermal Energies= 0.136783 Sum of electronic and thermal Enthalpies= 0.137727 Sum of electronic and thermal Free Energies= 0.090559 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.226 38.187 99.274 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.449 32.226 27.779 Vibration 1 0.597 1.972 4.346 Vibration 2 0.601 1.960 3.792 Vibration 3 0.608 1.937 3.180 Vibration 4 0.628 1.871 2.362 Vibration 5 0.649 1.804 1.926 Vibration 6 0.659 1.775 1.783 Vibration 7 0.689 1.683 1.444 Vibration 8 0.696 1.665 1.391 Vibration 9 0.726 1.578 1.172 Vibration 10 0.783 1.426 0.891 Vibration 11 0.795 1.395 0.843 Vibration 12 0.807 1.365 0.802 Vibration 13 0.846 1.272 0.683 Vibration 14 0.914 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.721459D-44 -44.141788 -101.640224 Total V=0 0.373749D+17 16.572579 38.159774 Vib (Bot) 0.934210D-58 -58.029555 -133.617989 Vib (Bot) 1 0.325180D+01 0.512123 1.179207 Vib (Bot) 2 0.244648D+01 0.388541 0.894649 Vib (Bot) 3 0.177689D+01 0.249660 0.574864 Vib (Bot) 4 0.113752D+01 0.055958 0.128848 Vib (Bot) 5 0.881481D+00 -0.054787 -0.126152 Vib (Bot) 6 0.806951D+00 -0.093153 -0.214492 Vib (Bot) 7 0.645995D+00 -0.189771 -0.436964 Vib (Bot) 8 0.622467D+00 -0.205884 -0.474065 Vib (Bot) 9 0.529398D+00 -0.276218 -0.636015 Vib (Bot) 10 0.417658D+00 -0.379179 -0.873092 Vib (Bot) 11 0.399309D+00 -0.398691 -0.918020 Vib (Bot) 12 0.383343D+00 -0.416412 -0.958824 Vib (Bot) 13 0.338285D+00 -0.470717 -1.083866 Vib (Bot) 14 0.279057D+00 -0.554306 -1.276338 Vib (V=0) 0.483963D+03 2.684812 6.182009 Vib (V=0) 1 0.379001D+01 0.578641 1.332369 Vib (V=0) 2 0.299705D+01 0.476694 1.097628 Vib (V=0) 3 0.234590D+01 0.370309 0.852668 Vib (V=0) 4 0.174256D+01 0.241187 0.555353 Vib (V=0) 5 0.151341D+01 0.179958 0.414368 Vib (V=0) 6 0.144930D+01 0.161158 0.371081 Vib (V=0) 7 0.131689D+01 0.119550 0.275273 Vib (V=0) 8 0.129841D+01 0.113413 0.261144 Vib (V=0) 9 0.122819D+01 0.089266 0.205542 Vib (V=0) 10 0.115149D+01 0.061260 0.141056 Vib (V=0) 11 0.113988D+01 0.056859 0.130924 Vib (V=0) 12 0.113004D+01 0.053094 0.122254 Vib (V=0) 13 0.110369D+01 0.042846 0.098656 Vib (V=0) 14 0.107260D+01 0.030439 0.070087 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.902096D+06 5.955253 13.712477 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001625 0.000000913 0.000000935 2 1 -0.000000121 0.000000074 -0.000000342 3 6 0.000000931 0.000001729 -0.000000782 4 1 0.000000099 -0.000000057 -0.000000052 5 6 0.000000566 -0.000002421 0.000000110 6 1 -0.000000051 -0.000000054 -0.000000018 7 6 -0.000002425 0.000001056 0.000002061 8 1 0.000000001 0.000000021 -0.000000047 9 6 0.000003422 -0.000015082 -0.000001042 10 6 -0.000010265 0.000006115 -0.000002309 11 6 0.000006757 0.000001793 -0.000001942 12 1 0.000000930 0.000000491 0.000000433 13 1 0.000000464 0.000000348 -0.000002266 14 6 -0.000002322 0.000007225 -0.000000476 15 1 -0.000001295 0.000000458 0.000003766 16 1 0.000000784 0.000000203 0.000000229 17 16 0.000002735 0.000001276 -0.000001362 18 8 -0.000000049 -0.000005001 0.000002031 19 8 0.000001465 0.000000915 0.000001072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015082 RMS 0.000003225 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010081 RMS 0.000001904 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 --- -0.02332 0.00302 0.00603 0.00838 0.01068 Eigenvalues --- 0.01305 0.01409 0.01567 0.01893 0.02007 Eigenvalues --- 0.02047 0.02275 0.02318 0.02726 0.02926 Eigenvalues --- 0.03033 0.03086 0.04085 0.04552 0.05107 Eigenvalues --- 0.05436 0.05721 0.06583 0.08494 0.10332 Eigenvalues --- 0.10932 0.10986 0.11104 0.11193 0.13821 Eigenvalues --- 0.14791 0.14999 0.16423 0.23648 0.26026 Eigenvalues --- 0.26167 0.26245 0.27147 0.27331 0.27780 Eigenvalues --- 0.28033 0.32123 0.36526 0.39519 0.41757 Eigenvalues --- 0.44319 0.51167 0.60582 0.63249 0.64200 Eigenvalues --- 0.70896 Eigenvectors required to have negative eigenvalues: R18 R15 D28 D25 D35 1 -0.68406 -0.46318 0.27727 0.24324 -0.19424 R19 D32 A24 R20 R11 1 -0.15232 -0.14779 0.10213 0.09713 0.07754 Angle between quadratic step and forces= 72.31 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009758 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R2 2.55873 0.00000 0.00000 0.00000 0.00000 2.55873 R3 2.76011 0.00000 0.00000 0.00000 0.00000 2.76011 R4 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R5 2.73753 0.00000 0.00000 0.00000 0.00000 2.73753 R6 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R7 2.55789 0.00000 0.00000 0.00000 0.00000 2.55789 R8 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R9 2.75836 0.00000 0.00000 -0.00001 -0.00001 2.75835 R10 2.75965 -0.00001 0.00000 -0.00002 -0.00002 2.75963 R11 2.58597 0.00001 0.00000 0.00001 0.00001 2.58598 R12 2.59702 -0.00001 0.00000 -0.00001 -0.00001 2.59701 R13 2.04602 0.00000 0.00000 0.00000 0.00000 2.04601 R14 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R15 4.39540 0.00000 0.00000 -0.00004 -0.00004 4.39536 R16 2.04947 0.00000 0.00000 0.00001 0.00001 2.04948 R17 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R18 3.97408 0.00000 0.00000 0.00005 0.00005 3.97413 R19 4.08142 0.00000 0.00000 0.00010 0.00010 4.08153 R20 2.74355 0.00000 0.00000 0.00000 0.00000 2.74355 R21 2.69451 0.00000 0.00000 0.00000 0.00000 2.69451 A1 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A2 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A3 2.12233 0.00000 0.00000 0.00000 0.00000 2.12233 A4 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A5 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A6 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A7 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A8 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A9 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A10 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A11 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A12 2.04140 0.00000 0.00000 0.00000 0.00000 2.04141 A13 2.06086 0.00000 0.00000 0.00001 0.00001 2.06087 A14 2.10318 0.00000 0.00000 0.00000 0.00000 2.10318 A15 2.11245 0.00000 0.00000 0.00000 0.00000 2.11244 A16 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A17 2.10225 0.00000 0.00000 0.00000 0.00000 2.10224 A18 2.12207 0.00000 0.00000 0.00001 0.00001 2.12208 A19 2.11785 0.00000 0.00000 0.00001 0.00001 2.11786 A20 2.14319 0.00000 0.00000 0.00000 0.00000 2.14319 A21 1.66527 0.00000 0.00000 -0.00008 -0.00008 1.66519 A22 1.96300 0.00000 0.00000 0.00001 0.00001 1.96300 A23 1.81880 0.00000 0.00000 0.00005 0.00005 1.81885 A24 1.55016 0.00000 0.00000 0.00002 0.00002 1.55018 A25 2.16417 0.00000 0.00000 -0.00001 -0.00001 2.16416 A26 2.13293 0.00000 0.00000 0.00000 0.00000 2.13293 A27 1.70435 0.00000 0.00000 -0.00007 -0.00007 1.70428 A28 1.97858 0.00000 0.00000 0.00001 0.00001 1.97860 A29 1.74814 0.00000 0.00000 0.00005 0.00005 1.74819 A30 1.67789 0.00000 0.00000 -0.00004 -0.00004 1.67785 A31 1.83794 0.00000 0.00000 0.00000 0.00000 1.83794 A32 2.27717 0.00000 0.00000 -0.00002 -0.00002 2.27715 A33 2.11816 0.00000 0.00000 0.00001 0.00001 2.11817 A34 1.98690 0.00000 0.00000 0.00007 0.00007 1.98698 D1 -0.00779 0.00000 0.00000 -0.00001 -0.00001 -0.00780 D2 3.12841 0.00000 0.00000 -0.00001 -0.00001 3.12840 D3 3.13226 0.00000 0.00000 0.00001 0.00001 3.13227 D4 -0.01472 0.00000 0.00000 0.00000 0.00000 -0.01472 D5 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D6 -0.12163 0.00000 0.00000 0.00002 0.00002 -0.12161 D7 0.00308 0.00000 0.00000 -0.00002 -0.00002 0.00306 D8 3.02144 0.00000 0.00000 0.00001 0.00001 3.02145 D9 -3.13267 0.00000 0.00000 0.00001 0.00001 -3.13267 D10 0.00154 0.00000 0.00000 0.00001 0.00001 0.00155 D11 0.00373 0.00000 0.00000 0.00000 0.00000 0.00373 D12 3.13794 0.00000 0.00000 0.00000 0.00000 3.13795 D13 -3.12942 0.00000 0.00000 0.00000 0.00000 -3.12942 D14 0.02336 0.00000 0.00000 0.00000 0.00000 0.02336 D15 0.00449 0.00000 0.00000 0.00000 0.00000 0.00449 D16 -3.12592 0.00000 0.00000 0.00000 0.00000 -3.12592 D17 -0.03412 0.00000 0.00000 -0.00001 -0.00001 -0.03413 D18 -3.05279 0.00000 0.00000 -0.00005 -0.00005 -3.05284 D19 3.11819 0.00000 0.00000 -0.00002 -0.00002 3.11818 D20 0.09951 0.00000 0.00000 -0.00005 -0.00005 0.09946 D21 0.02039 0.00000 0.00000 0.00002 0.00002 0.02041 D22 -2.99649 0.00000 0.00000 0.00000 0.00000 -2.99649 D23 3.03839 0.00000 0.00000 0.00006 0.00006 3.03844 D24 0.02151 0.00000 0.00000 0.00003 0.00003 0.02154 D25 -2.89224 0.00000 0.00000 0.00001 0.00001 -2.89224 D26 0.10916 0.00000 0.00000 0.00001 0.00001 0.10917 D27 1.97941 0.00000 0.00000 0.00002 0.00002 1.97943 D28 0.37593 0.00000 0.00000 -0.00003 -0.00003 0.37590 D29 -2.90585 0.00000 0.00000 -0.00003 -0.00003 -2.90588 D30 -1.03559 0.00000 0.00000 -0.00002 -0.00002 -1.03562 D31 0.04711 0.00000 0.00000 0.00005 0.00005 0.04716 D32 2.79854 0.00000 0.00000 0.00008 0.00008 2.79862 D33 -1.87744 0.00000 0.00000 0.00005 0.00005 -1.87739 D34 3.06044 0.00000 0.00000 0.00008 0.00008 3.06052 D35 -0.47131 0.00000 0.00000 0.00011 0.00011 -0.47120 D36 1.13590 0.00000 0.00000 0.00008 0.00008 1.13598 D37 -1.11020 0.00000 0.00000 -0.00016 -0.00016 -1.11036 D38 1.24478 0.00000 0.00000 -0.00020 -0.00020 1.24458 D39 3.00418 0.00000 0.00000 -0.00015 -0.00015 3.00404 D40 -0.92402 0.00000 0.00000 -0.00019 -0.00019 -0.92421 D41 1.03369 0.00000 0.00000 -0.00016 -0.00016 1.03352 D42 -2.89452 0.00000 0.00000 -0.00021 -0.00021 -2.89472 D43 0.69741 0.00000 0.00000 -0.00013 -0.00013 0.69728 D44 2.87523 0.00000 0.00000 -0.00014 -0.00014 2.87509 D45 0.24544 0.00000 0.00000 0.00017 0.00017 0.24561 D46 -0.31750 0.00000 0.00000 0.00015 0.00015 -0.31735 D47 -1.78177 0.00000 0.00000 0.00022 0.00022 -1.78155 D48 -2.34472 0.00000 0.00000 0.00020 0.00020 -2.34451 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000737 0.001800 YES RMS Displacement 0.000098 0.001200 YES Predicted change in Energy=-1.997208D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0896 -DE/DX = 0.0 ! ! R2 R(1,3) 1.354 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4606 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0901 -DE/DX = 0.0 ! ! R5 R(3,5) 1.4486 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0878 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3536 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0904 -DE/DX = 0.0 ! ! R9 R(7,9) 1.4597 -DE/DX = 0.0 ! ! R10 R(9,10) 1.4603 -DE/DX = 0.0 ! ! R11 R(9,14) 1.3684 -DE/DX = 0.0 ! ! R12 R(10,11) 1.3743 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0827 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0837 -DE/DX = 0.0 ! ! R15 R(11,17) 2.3259 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0845 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0833 -DE/DX = 0.0 ! ! R18 R(14,18) 2.103 -DE/DX = 0.0 ! ! R19 R(15,18) 2.1598 -DE/DX = 0.0 ! ! R20 R(17,18) 1.4518 -DE/DX = 0.0 ! ! R21 R(17,19) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.3609 -DE/DX = 0.0 ! ! A2 A(2,1,10) 117.0386 -DE/DX = 0.0 ! ! A3 A(3,1,10) 121.6004 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.5222 -DE/DX = 0.0 ! ! A5 A(1,3,5) 120.815 -DE/DX = 0.0 ! ! A6 A(4,3,5) 117.6621 -DE/DX = 0.0 ! ! A7 A(3,5,6) 117.8898 -DE/DX = 0.0 ! ! A8 A(3,5,7) 120.2223 -DE/DX = 0.0 ! ! A9 A(6,5,7) 121.8865 -DE/DX = 0.0 ! ! A10 A(5,7,8) 121.35 -DE/DX = 0.0 ! ! A11 A(5,7,9) 121.6832 -DE/DX = 0.0 ! ! A12 A(8,7,9) 116.9639 -DE/DX = 0.0 ! ! A13 A(7,9,10) 118.0784 -DE/DX = 0.0 ! ! A14 A(7,9,14) 120.5031 -DE/DX = 0.0 ! ! A15 A(10,9,14) 121.0342 -DE/DX = 0.0 ! ! A16 A(1,10,9) 117.5739 -DE/DX = 0.0 ! ! A17 A(1,10,11) 120.4498 -DE/DX = 0.0 ! ! A18 A(9,10,11) 121.5858 -DE/DX = 0.0 ! ! A19 A(10,11,12) 121.3441 -DE/DX = 0.0 ! ! A20 A(10,11,13) 122.7958 -DE/DX = 0.0 ! ! A21 A(10,11,17) 95.4132 -DE/DX = 0.0 ! ! A22 A(12,11,13) 112.4714 -DE/DX = 0.0 ! ! A23 A(12,11,17) 104.2095 -DE/DX = 0.0 ! ! A24 A(13,11,17) 88.8177 -DE/DX = 0.0 ! ! A25 A(9,14,15) 123.9975 -DE/DX = 0.0 ! ! A26 A(9,14,16) 122.2077 -DE/DX = 0.0 ! ! A27 A(9,14,18) 97.652 -DE/DX = 0.0 ! ! A28 A(15,14,16) 113.3645 -DE/DX = 0.0 ! ! A29 A(16,14,18) 100.1611 -DE/DX = 0.0 ! ! A30 A(11,17,18) 96.136 -DE/DX = 0.0 ! ! A31 A(11,17,19) 105.3061 -DE/DX = 0.0 ! ! A32 A(18,17,19) 130.4721 -DE/DX = 0.0 ! ! A33 A(14,18,17) 121.3615 -DE/DX = 0.0 ! ! A34 A(15,18,17) 113.8413 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.4461 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 179.2449 -DE/DX = 0.0 ! ! D3 D(10,1,3,4) 179.4654 -DE/DX = 0.0 ! ! D4 D(10,1,3,5) -0.8435 -DE/DX = 0.0 ! ! D5 D(2,1,10,9) -179.9085 -DE/DX = 0.0 ! ! D6 D(2,1,10,11) -6.969 -DE/DX = 0.0 ! ! D7 D(3,1,10,9) 0.1763 -DE/DX = 0.0 ! ! D8 D(3,1,10,11) 173.1158 -DE/DX = 0.0 ! ! D9 D(1,3,5,6) -179.489 -DE/DX = 0.0 ! ! D10 D(1,3,5,7) 0.0883 -DE/DX = 0.0 ! ! D11 D(4,3,5,6) 0.2136 -DE/DX = 0.0 ! ! D12 D(4,3,5,7) 179.7909 -DE/DX = 0.0 ! ! D13 D(3,5,7,8) -179.3025 -DE/DX = 0.0 ! ! D14 D(3,5,7,9) 1.3382 -DE/DX = 0.0 ! ! D15 D(6,5,7,8) 0.2575 -DE/DX = 0.0 ! ! D16 D(6,5,7,9) -179.1018 -DE/DX = 0.0 ! ! D17 D(5,7,9,10) -1.9547 -DE/DX = 0.0 ! ! D18 D(5,7,9,14) -174.9122 -DE/DX = 0.0 ! ! D19 D(8,7,9,10) 178.6593 -DE/DX = 0.0 ! ! D20 D(8,7,9,14) 5.7017 -DE/DX = 0.0 ! ! D21 D(7,9,10,1) 1.1684 -DE/DX = 0.0 ! ! D22 D(7,9,10,11) -171.6861 -DE/DX = 0.0 ! ! D23 D(14,9,10,1) 174.0867 -DE/DX = 0.0 ! ! D24 D(14,9,10,11) 1.2323 -DE/DX = 0.0 ! ! D25 D(7,9,14,15) -165.7133 -DE/DX = 0.0 ! ! D26 D(7,9,14,16) 6.2542 -DE/DX = 0.0 ! ! D27 D(7,9,14,18) 113.4121 -DE/DX = 0.0 ! ! D28 D(10,9,14,15) 21.5393 -DE/DX = 0.0 ! ! D29 D(10,9,14,16) -166.4931 -DE/DX = 0.0 ! ! D30 D(10,9,14,18) -59.3352 -DE/DX = 0.0 ! ! D31 D(1,10,11,12) 2.699 -DE/DX = 0.0 ! ! D32 D(1,10,11,13) 160.3445 -DE/DX = 0.0 ! ! D33 D(1,10,11,17) -107.5692 -DE/DX = 0.0 ! ! D34 D(9,10,11,12) 175.3506 -DE/DX = 0.0 ! ! D35 D(9,10,11,13) -27.0039 -DE/DX = 0.0 ! ! D36 D(9,10,11,17) 65.0824 -DE/DX = 0.0 ! ! D37 D(10,11,17,18) -63.6099 -DE/DX = 0.0 ! ! D38 D(10,11,17,19) 71.3205 -DE/DX = 0.0 ! ! D39 D(12,11,17,18) 172.1271 -DE/DX = 0.0 ! ! D40 D(12,11,17,19) -52.9424 -DE/DX = 0.0 ! ! D41 D(13,11,17,18) 59.2259 -DE/DX = 0.0 ! ! D42 D(13,11,17,19) -165.8436 -DE/DX = 0.0 ! ! D43 D(9,14,18,17) 39.9586 -DE/DX = 0.0 ! ! D44 D(16,14,18,17) 164.7386 -DE/DX = 0.0 ! ! D45 D(11,17,18,14) 14.0628 -DE/DX = 0.0 ! ! D46 D(11,17,18,15) -18.1916 -DE/DX = 0.0 ! ! D47 D(19,17,18,14) -102.088 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Feb 10 19:27:20 2018.